Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12508. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,maxcycle=50) pm6 geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/6=50,10=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; 1/6=50,10=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; 1/6=50,10=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; --------------------- ISC trial_03_pm6_endo --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.60991 0.85139 0. O -1.85813 -0.25116 -0.86944 O -1.90837 2.26321 -0.15982 C -6.45393 1.27994 -0.4775 C -5.61116 2.30453 -0.20893 C -4.43804 2.12938 0.64176 C -4.16494 0.79561 1.16996 C -5.10315 -0.27111 0.83062 C -6.19095 -0.04008 0.05814 H -3.61725 4.08037 0.25926 H -7.33697 1.41013 -1.09931 H -5.78524 3.30273 -0.61169 C -3.54598 3.15271 0.81411 C -2.99681 0.51018 1.83533 H -4.89022 -1.26305 1.22806 H -6.89501 -0.83534 -0.18726 H -2.78871 3.17282 1.59023 H -2.43021 1.26017 2.37472 H -2.76517 -0.49636 2.1601 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 = 50 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 16 0 -1.609907 0.851393 0.000000 2 8 0 -1.858134 -0.251158 -0.869435 3 8 0 -1.908374 2.263209 -0.159816 4 6 0 -6.453933 1.279938 -0.477503 5 6 0 -5.611161 2.304532 -0.208931 6 6 0 -4.438040 2.129380 0.641763 7 6 0 -4.164944 0.795609 1.169963 8 6 0 -5.103154 -0.271113 0.830623 9 6 0 -6.190945 -0.040084 0.058138 10 1 0 -3.617250 4.080367 0.259257 11 1 0 -7.336972 1.410132 -1.099306 12 1 0 -5.785241 3.302726 -0.611690 13 6 0 -3.545978 3.152710 0.814114 14 6 0 -2.996809 0.510179 1.835325 15 1 0 -4.890217 -1.263047 1.228057 16 1 0 -6.895007 -0.835336 -0.187256 17 1 0 -2.788705 3.172823 1.590228 18 1 0 -2.430212 1.260172 2.374717 19 1 0 -2.765166 -0.496359 2.160101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425887 0.000000 3 O 1.451843 2.613068 0.000000 4 C 4.886333 4.859962 4.661529 0.000000 5 C 4.262077 4.588358 3.703343 1.353584 0.000000 6 C 3.169140 3.821858 2.657000 2.457261 1.459648 7 C 2.810719 3.252113 3.002377 2.861501 2.503945 8 C 3.762011 3.663434 4.196472 2.437531 2.823595 9 C 4.667335 4.436011 4.867553 1.448631 2.429959 10 H 3.810894 4.809422 2.529415 4.053639 2.710806 11 H 5.858322 5.729781 5.574949 1.087818 2.138023 12 H 4.880227 5.302706 4.039169 2.134672 1.090371 13 C 3.115640 4.155655 2.102736 3.692120 2.455811 14 C 2.325584 3.031821 2.870260 4.230060 3.772734 15 H 4.091383 3.823208 4.822039 3.438156 3.913095 16 H 5.550892 5.116319 5.870966 2.180177 3.392271 17 H 3.050808 4.317355 2.159869 4.614371 3.457913 18 H 2.545443 3.624350 2.775294 4.932127 4.228991 19 H 2.795907 3.171895 3.705580 4.870235 4.642951 6 7 8 9 10 6 C 0.000000 7 C 1.460316 0.000000 8 C 2.498082 1.460577 0.000000 9 C 2.849538 2.457482 1.354030 0.000000 10 H 2.150897 3.452389 4.633546 4.862352 0.000000 11 H 3.457231 3.948288 3.397227 2.180867 4.776210 12 H 2.182392 3.476390 3.913801 3.433314 2.462409 13 C 1.368460 2.462859 3.761334 4.214414 1.083279 14 C 2.474581 1.374306 2.461002 3.696443 3.951605 15 H 3.472285 2.183451 1.089600 2.134536 5.577732 16 H 3.938718 3.457639 2.136624 1.090113 5.925133 17 H 2.169946 2.778813 4.218337 4.923952 1.811521 18 H 2.791062 2.162532 3.445821 4.604380 3.719910 19 H 3.463865 2.146843 2.698969 4.045046 5.028486 11 12 13 14 15 11 H 0.000000 12 H 2.495506 0.000000 13 C 4.590140 2.658895 0.000000 14 C 5.315918 4.643442 2.885728 0.000000 15 H 4.306868 5.003201 4.634354 2.664226 0.000000 16 H 2.463594 4.305262 5.303136 4.593168 2.491030 17 H 5.570225 3.720826 1.084537 2.681987 4.921835 18 H 6.013952 4.934255 2.694831 1.083728 3.705818 19 H 5.929574 5.588982 3.966995 1.082708 2.443841 16 17 18 19 16 H 0.000000 17 H 6.007204 0.000000 18 H 5.557810 2.098136 0.000000 19 H 4.762413 3.713247 1.801015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6576013 0.8107997 0.6888946 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -3.042283537285 1.608899941607 0.000000000000 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O2 Shell 2 SP 6 bf 10 - 13 -3.511364586073 -0.474619495933 -1.642994040345 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 14 - 17 -3.606304426989 4.276845531633 -0.302008471653 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 18 - 21 -12.196166057863 2.418732627224 -0.902349897631 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 C5 Shell 5 SP 6 bf 22 - 25 -10.603557785399 4.354934684622 -0.394822370670 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 C6 Shell 6 SP 6 bf 26 - 29 -8.386680374662 4.023945372995 1.212756312219 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 C7 Shell 7 SP 6 bf 30 - 33 -7.870603726675 1.503483459010 2.210909655609 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 34 - 37 -9.643563681810 -0.512328980914 1.569649989676 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 C9 Shell 9 SP 6 bf 38 - 41 -11.699190761628 -0.075747442160 0.109864897914 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 H10 Shell 10 S 6 bf 42 - 42 -6.835612062050 7.710776491815 0.489924728034 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 H11 Shell 11 S 6 bf 43 - 43 -13.864867932520 2.664763631369 -2.077387276238 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 H12 Shell 12 S 6 bf 44 - 44 -10.932521310611 6.241247972112 -1.155926578225 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 C13 Shell 13 SP 6 bf 45 - 48 -6.700927501107 5.957758816561 1.538452500948 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 C14 Shell 14 SP 6 bf 49 - 52 -5.663148490437 0.964098928900 3.468261614838 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 53 - 53 -9.241171068252 -2.386812582812 2.320691405573 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 54 - 54 -13.029675122199 -1.578555928789 -0.353862556740 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 H17 Shell 17 S 6 bf 55 - 55 -5.269888923279 5.995766878271 3.005095408846 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 H18 Shell 18 S 6 bf 56 - 56 -4.592435332722 2.381380300481 4.487564773108 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 H19 Shell 19 S 6 bf 57 - 57 -5.225406659837 -0.937982233442 4.081999309372 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 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0665243782 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.540825523382E-02 A.U. after 23 cycles NFock= 22 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 -- -1.16686 -1.09743 -1.08152 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21434 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30005 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09743 -1.08152 -1.01590 -0.98977 1 1 S 1S 0.62511 -0.05911 0.05837 0.03924 -0.00586 2 1PX -0.12199 -0.02341 -0.01407 0.03444 0.01739 3 1PY 0.01078 0.16707 0.42126 0.08149 -0.00054 4 1PZ -0.18344 0.09978 0.09836 -0.05426 -0.04744 5 1D 0 -0.02558 -0.00851 -0.03372 -0.01125 -0.00119 6 1D+1 0.01120 -0.00765 -0.00701 0.00485 0.00460 7 1D-1 0.04960 -0.02975 -0.05372 -0.00611 0.00756 8 1D+2 -0.08188 0.00798 -0.02460 -0.01971 -0.00526 9 1D-2 -0.00392 -0.01388 -0.03386 -0.00482 -0.00161 10 2 O 1S 0.47502 -0.28179 -0.47903 -0.02380 0.05903 11 1PX 0.02951 -0.02663 -0.03267 0.00838 0.00905 12 1PY 0.22481 -0.07529 -0.09058 0.00982 0.01410 13 1PZ 0.14906 -0.05980 -0.10120 -0.01355 -0.00149 14 3 O 1S 0.39514 0.16890 0.59372 0.15459 0.03067 15 1PX 0.02489 -0.01494 0.04289 0.05878 -0.02200 16 1PY -0.23577 -0.03161 -0.17855 -0.06513 0.01468 17 1PZ 0.00750 0.03343 0.04032 -0.03087 0.00264 18 4 C 1S 0.01506 0.27698 -0.16394 0.36624 0.17675 19 1PX 0.00851 0.09262 -0.04627 0.03901 0.04929 20 1PY -0.00031 -0.00295 0.00636 -0.04771 0.13497 21 1PZ 0.00494 0.06168 -0.03268 0.03947 -0.00470 22 5 C 1S 0.02356 0.30729 -0.15136 0.14486 0.38240 23 1PX 0.01037 0.03229 0.00481 -0.13181 0.03104 24 1PY -0.00767 -0.09035 0.05326 -0.10975 0.01348 25 1PZ 0.00674 0.04647 -0.01381 -0.05438 0.01745 26 6 C 1S 0.06822 0.38388 -0.10952 -0.27890 0.29205 27 1PX 0.02354 -0.01063 0.04873 -0.16612 -0.03751 28 1PY -0.01772 -0.05941 0.03622 -0.04587 0.19157 29 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08854 30 7 C 1S 0.09731 0.38050 -0.12661 -0.27194 -0.30999 31 1PX 0.03427 -0.03688 0.04714 -0.15042 -0.04024 32 1PY 0.00678 0.03572 0.01154 -0.08262 0.18563 33 1PZ -0.00918 -0.04393 0.02568 -0.06011 -0.06056 34 8 C 1S 0.03682 0.30302 -0.16222 0.15003 -0.36706 35 1PX 0.01454 -0.00725 0.01904 -0.15422 -0.04003 36 1PY 0.01571 0.10461 -0.04552 -0.00650 -0.01963 37 1PZ 0.00064 -0.03300 0.02462 -0.09602 -0.01962 38 9 C 1S 0.01746 0.28023 -0.16928 0.37492 -0.15795 39 1PX 0.00949 0.07615 -0.03870 0.01536 -0.08770 40 1PY 0.00542 0.07248 -0.03898 0.06648 0.07889 41 1PZ 0.00376 0.03008 -0.01484 -0.00703 -0.07868 42 10 H 1S 0.01079 0.06886 -0.00169 -0.11760 0.14625 43 11 H 1S 0.00299 0.07874 -0.04973 0.13846 0.07087 44 12 H 1S 0.00664 0.09599 -0.04537 0.03481 0.17745 45 13 C 1S 0.04410 0.20571 -0.00349 -0.33848 0.31398 46 1PX 0.00053 -0.05323 0.03961 0.04411 -0.08909 47 1PY -0.02950 -0.08543 0.00440 0.08565 -0.03168 48 1PZ -0.00117 -0.00997 0.00106 -0.01454 -0.04008 49 14 C 1S 0.09893 0.18262 -0.02657 -0.30865 -0.30689 50 1PX 0.00115 -0.08346 0.03495 0.07195 0.09604 51 1PY 0.01572 0.03645 0.01520 -0.05434 0.02752 52 1PZ -0.04588 -0.04852 0.01268 0.04138 0.04127 53 15 H 1S 0.01328 0.09190 -0.05030 0.03755 -0.16768 54 16 H 1S 0.00366 0.08045 -0.05198 0.14333 -0.06410 55 17 H 1S 0.02622 0.08192 0.01770 -0.15045 0.09582 56 18 H 1S 0.04549 0.07304 0.00807 -0.13945 -0.09546 57 19 H 1S 0.03504 0.05693 -0.01689 -0.10551 -0.14019 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74640 -0.71335 1 1 S 1S -0.04025 0.03300 -0.00697 -0.41627 -0.31021 2 1PX 0.01675 -0.03054 -0.00520 -0.01561 -0.02093 3 1PY 0.00275 -0.03435 0.01493 -0.00277 -0.00063 4 1PZ -0.05383 0.07902 -0.02599 -0.08780 -0.00341 5 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 6 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 7 1D-1 0.00822 0.00405 0.00035 0.01274 -0.00116 8 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 9 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 10 2 O 1S 0.06574 -0.01849 -0.00127 0.40025 0.31371 11 1PX 0.00670 -0.00849 -0.00029 -0.03156 -0.03582 12 1PY 0.00566 -0.00715 0.00759 -0.14186 -0.15216 13 1PZ -0.01140 0.02219 -0.01049 -0.13646 -0.11189 14 3 O 1S 0.05735 -0.05201 -0.03153 0.41797 0.29734 15 1PX -0.03523 -0.04909 0.00430 -0.07438 -0.01839 16 1PY 0.03718 0.03397 -0.03246 0.25304 0.15723 17 1PZ 0.00897 0.05787 -0.01114 -0.02187 -0.04159 18 4 C 1S -0.26363 0.30221 0.10915 0.16777 -0.18829 19 1PX -0.03378 -0.11955 -0.06545 -0.05365 0.07106 20 1PY -0.20568 -0.15398 -0.22696 0.06321 -0.09170 21 1PZ 0.03404 -0.03767 0.02124 -0.05289 0.07412 22 5 C 1S -0.30085 -0.17139 -0.28634 -0.07350 0.10646 23 1PX 0.13934 -0.14441 0.05281 -0.15112 0.18569 24 1PY 0.06895 -0.04312 -0.17303 -0.07633 0.08886 25 1PZ 0.07016 -0.08816 0.08588 -0.08118 0.10132 26 6 C 1S 0.10884 -0.19994 0.21730 -0.14611 0.16042 27 1PX 0.13706 0.17436 0.10165 0.08223 -0.11977 28 1PY 0.14115 0.14448 -0.25720 -0.06330 0.03447 29 1PZ 0.04172 0.06551 0.14590 0.06735 -0.08915 30 7 C 1S -0.13616 -0.18342 0.20360 0.16180 -0.13083 31 1PX -0.14826 0.22228 -0.01402 -0.04673 0.09433 32 1PY 0.01978 -0.00034 0.30598 -0.10004 0.13127 33 1PZ -0.08515 0.12748 -0.08081 0.02869 0.05405 34 8 C 1S 0.28026 -0.19860 -0.29885 0.04900 -0.12704 35 1PX -0.16265 -0.12120 -0.01989 0.15544 -0.18484 36 1PY -0.05309 -0.07509 0.18803 0.06585 -0.06199 37 1PZ -0.08801 -0.06445 -0.06072 0.09167 -0.09870 38 9 C 1S 0.30189 0.27570 0.10345 -0.14678 0.19181 39 1PX 0.08464 -0.16801 -0.14117 0.00148 -0.04887 40 1PY -0.14293 0.05062 0.14544 0.10894 -0.12680 41 1PZ 0.09579 -0.12548 -0.13063 -0.02702 0.00517 42 10 H 1S 0.16777 0.13580 -0.17389 0.08567 -0.13448 43 11 H 1S -0.12725 0.19352 0.05823 0.12454 -0.15389 44 12 H 1S -0.12569 -0.06554 -0.24986 -0.04252 0.05751 45 13 C 1S 0.36729 0.27445 -0.14999 0.12080 -0.20909 46 1PX -0.01725 0.09133 -0.02569 0.14438 -0.10419 47 1PY -0.00271 0.05761 -0.17512 0.07434 -0.11820 48 1PZ -0.00293 0.05001 0.04925 0.02346 -0.07163 49 14 C 1S -0.33199 0.31791 -0.16509 -0.09024 0.23976 50 1PX 0.02959 0.09551 -0.07814 -0.16675 0.10611 51 1PY 0.00326 0.02337 0.14303 -0.01678 0.00497 52 1PZ 0.01044 0.05887 -0.08023 -0.02332 0.13812 53 15 H 1S 0.11609 -0.07445 -0.25268 0.02460 -0.06668 54 16 H 1S 0.15053 0.18169 0.05572 -0.11082 0.16353 55 17 H 1S 0.15465 0.19282 -0.06936 0.12478 -0.16429 56 18 H 1S -0.13516 0.20957 -0.07439 -0.10495 0.18000 57 19 H 1S -0.14840 0.15593 -0.17931 -0.06040 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56411 -0.54223 1 1 S 1S 0.03072 -0.00738 0.01927 -0.00648 0.07340 2 1PX 0.00193 -0.06355 -0.04074 0.39709 0.22156 3 1PY -0.03499 0.00454 -0.02761 0.18229 -0.30987 4 1PZ 0.08734 0.08972 -0.00888 -0.21495 -0.00491 5 1D 0 0.00267 -0.00281 0.00171 0.01160 0.01555 6 1D+1 -0.00337 -0.00290 0.00068 -0.01492 -0.01177 7 1D-1 0.01246 0.01548 0.00857 -0.01637 0.06066 8 1D+2 0.00075 0.00395 0.00909 -0.03261 -0.01041 9 1D-2 0.00188 -0.00698 0.00374 0.00076 0.02735 10 2 O 1S 0.00683 0.05625 -0.05058 0.08533 -0.25805 11 1PX 0.00315 -0.04401 -0.01652 0.29459 0.30331 12 1PY -0.02293 -0.05170 0.05080 0.00586 0.20703 13 1PZ 0.04022 0.00122 0.03780 -0.26842 0.35887 14 3 O 1S 0.01550 -0.02773 0.00327 -0.09500 0.27021 15 1PX -0.02265 -0.07665 -0.04006 0.45800 0.05677 16 1PY 0.06267 -0.00539 0.04541 -0.12525 0.48172 17 1PZ 0.09599 0.13693 0.01598 -0.15934 -0.00969 18 4 C 1S -0.03859 -0.03062 -0.19099 -0.01702 -0.01869 19 1PX 0.30360 0.01605 0.14047 -0.04012 -0.10142 20 1PY 0.00761 0.30612 -0.03166 0.03905 0.03066 21 1PZ 0.20125 -0.07347 0.09185 0.05561 -0.04731 22 5 C 1S -0.00557 0.08366 0.17286 0.01088 0.01849 23 1PX -0.00722 -0.23844 -0.00776 -0.08590 0.04005 24 1PY -0.27423 0.02787 0.20118 0.05551 0.01582 25 1PZ 0.07677 -0.16294 -0.07576 0.05900 0.05474 26 6 C 1S -0.09189 -0.02705 -0.21227 -0.01082 0.06881 27 1PX -0.11647 0.17190 -0.10943 -0.11276 -0.09384 28 1PY -0.15453 -0.16601 -0.14004 0.01969 -0.13609 29 1PZ -0.02314 0.17009 -0.05931 0.21460 0.02852 30 7 C 1S -0.10236 -0.02698 0.20187 0.05865 0.02358 31 1PX -0.15143 0.08168 0.16008 -0.10875 -0.12616 32 1PY 0.05271 0.27298 -0.03029 0.07561 0.08711 33 1PZ -0.09879 -0.01189 0.05987 0.20849 -0.02681 34 8 C 1S -0.00621 0.07846 -0.18115 -0.00661 -0.00803 35 1PX -0.11177 -0.19916 -0.05141 -0.07870 0.04884 36 1PY 0.22487 -0.20047 0.18748 0.05289 -0.05402 37 1PZ -0.12765 -0.07263 -0.10220 0.08100 0.08929 38 9 C 1S -0.03727 -0.02565 0.18476 0.01431 -0.02109 39 1PX 0.25916 0.12190 -0.10275 -0.04050 -0.13833 40 1PY 0.22777 -0.24829 -0.12714 -0.01215 -0.11637 41 1PZ 0.11133 0.14842 -0.04243 0.07609 -0.02688 42 10 H 1S 0.07234 -0.22060 0.18059 0.03608 -0.04284 43 11 H 1S -0.25328 0.02633 -0.21267 -0.00538 0.07171 44 12 H 1S -0.18350 0.11601 0.24061 0.03698 -0.00008 45 13 C 1S 0.06473 -0.05332 0.01706 0.04892 -0.03257 46 1PX 0.22169 0.17262 0.20520 -0.07225 0.13499 47 1PY 0.15025 -0.20806 0.29066 0.13081 -0.00031 48 1PZ 0.09526 0.21580 -0.00984 0.19785 0.06729 49 14 C 1S 0.06814 -0.05980 -0.02747 0.04064 -0.01660 50 1PX 0.25320 0.06634 -0.26017 -0.09833 0.07601 51 1PY 0.02639 0.32441 0.11957 0.11913 -0.06327 52 1PZ 0.14568 -0.02009 -0.21399 0.22744 0.09512 53 15 H 1S -0.17606 0.10699 -0.24342 -0.02849 0.06251 54 16 H 1S -0.25526 0.03184 0.21005 0.02032 0.12026 55 17 H 1S 0.19354 0.16451 0.10398 0.08810 0.09193 56 18 H 1S 0.18853 0.14150 -0.11890 0.11852 0.02537 57 19 H 1S 0.07795 -0.21222 -0.17338 -0.02485 0.06889 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49622 1 1 S 1S 0.07584 -0.00168 0.08334 0.05294 -0.02534 2 1PX 0.04392 0.00845 0.24938 0.12852 -0.11600 3 1PY 0.07952 -0.05549 -0.06335 -0.05514 -0.05344 4 1PZ 0.34088 -0.00657 0.24268 0.13883 -0.02368 5 1D 0 -0.04884 0.00614 -0.04650 -0.01245 0.00825 6 1D+1 -0.01742 0.00050 -0.03381 -0.02086 0.01473 7 1D-1 0.01007 0.00270 0.02945 0.00889 0.02582 8 1D+2 -0.04059 0.00252 -0.05451 -0.01559 0.00856 9 1D-2 -0.00600 0.00169 0.00103 0.00288 0.00701 10 2 O 1S 0.20939 -0.04083 0.06791 0.02784 -0.06073 11 1PX -0.03637 0.03002 0.24965 0.14147 -0.10620 12 1PY -0.37228 0.03601 -0.27018 -0.14080 0.12744 13 1PZ 0.02231 0.05636 0.17374 0.10493 0.08066 14 3 O 1S -0.08604 0.05091 0.05632 0.05410 0.03584 15 1PX 0.12491 -0.02934 0.23415 0.11582 -0.12713 16 1PY -0.12785 0.06864 0.09118 0.10297 0.05875 17 1PZ 0.40019 -0.05094 0.28491 0.05797 0.02343 18 4 C 1S -0.03619 -0.03056 0.01373 0.05909 0.02612 19 1PX -0.20463 -0.23915 0.18036 -0.03951 -0.03045 20 1PY -0.11159 -0.06662 -0.04205 0.00135 -0.28763 21 1PZ -0.09230 -0.14956 0.11786 -0.08923 0.20251 22 5 C 1S 0.01946 -0.06580 0.01689 -0.06876 0.04245 23 1PX 0.14713 -0.06090 -0.08304 0.07913 0.08203 24 1PY 0.17232 0.40625 -0.01131 -0.10185 0.18467 25 1PZ 0.06740 -0.17329 -0.05843 0.00138 0.14727 26 6 C 1S 0.02345 -0.04404 -0.02536 -0.01002 -0.05468 27 1PX -0.17791 0.17301 0.15868 -0.01755 -0.13877 28 1PY -0.12354 0.06541 0.24166 -0.02035 0.22692 29 1PZ -0.05124 0.06960 0.03771 -0.13008 0.01351 30 7 C 1S 0.03929 0.04622 -0.03068 0.01776 -0.04983 31 1PX -0.21366 -0.15736 0.19017 0.15534 -0.01936 32 1PY -0.03509 -0.03192 -0.13930 0.07394 -0.14793 33 1PZ -0.14807 -0.08087 0.08451 0.01868 0.20624 34 8 C 1S 0.02378 0.05967 -0.02719 0.05494 0.06997 35 1PX 0.18490 -0.11686 -0.03903 -0.06129 0.08364 36 1PY 0.06891 0.40582 0.02053 -0.12806 -0.03326 37 1PZ 0.10004 -0.17739 -0.07181 -0.05220 0.21981 38 9 C 1S -0.02188 0.03193 0.05402 -0.04944 0.00715 39 1PX -0.17868 0.23996 0.09788 0.12998 -0.09950 40 1PY -0.04138 0.11253 0.13240 0.02561 0.33995 41 1PZ -0.10196 0.12754 0.00207 0.02960 -0.01315 42 10 H 1S 0.01228 -0.01753 -0.18816 0.29785 -0.17255 43 11 H 1S 0.13023 0.17882 -0.15490 0.09489 -0.07939 44 12 H 1S 0.09217 0.29312 0.02076 -0.10801 0.09915 45 13 C 1S -0.02746 -0.02140 0.01518 -0.03229 -0.04342 46 1PX 0.13822 -0.11003 -0.10590 -0.15908 0.01862 47 1PY 0.10656 -0.08601 -0.26451 0.25745 -0.12940 48 1PZ 0.09384 -0.08812 0.07947 -0.37953 0.16327 49 14 C 1S -0.06369 0.02050 -0.01742 0.02970 -0.02586 50 1PX 0.20502 0.13068 -0.18677 -0.00462 -0.06029 51 1PY 0.00257 0.02108 -0.13474 0.43035 0.38987 52 1PZ 0.02506 0.09365 -0.20401 -0.08197 0.05962 53 15 H 1S 0.02138 -0.29556 -0.05244 0.08175 0.12641 54 16 H 1S 0.11423 -0.17797 -0.09165 -0.11140 -0.13533 55 17 H 1S 0.12417 -0.11250 -0.01180 -0.27503 0.09299 56 18 H 1S 0.07336 0.09714 -0.20760 0.17873 0.18927 57 19 H 1S 0.00470 0.02791 0.00612 -0.28426 -0.27243 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42442 1 1 S 1S 0.00179 -0.01396 0.02028 0.01519 0.00919 2 1PX -0.15967 -0.01856 0.05209 0.01910 0.00132 3 1PY -0.07427 0.01699 0.04479 -0.01172 0.07678 4 1PZ 0.14044 -0.02933 -0.01633 0.00643 0.02162 5 1D 0 -0.05228 0.00897 0.03631 -0.01715 0.07000 6 1D+1 0.02176 0.00639 -0.03868 -0.01335 0.02848 7 1D-1 -0.01106 0.00248 0.07593 -0.03884 0.12109 8 1D+2 -0.03280 0.00835 0.02057 -0.00531 0.03994 9 1D-2 0.02976 0.03575 -0.12940 -0.04130 0.10633 10 2 O 1S -0.00494 -0.00503 0.01089 0.01010 0.00141 11 1PX -0.26793 -0.10747 0.47241 0.13618 -0.32116 12 1PY -0.14352 0.07504 0.11381 -0.15161 0.45467 13 1PZ 0.29539 -0.04270 -0.29313 0.03685 -0.28769 14 3 O 1S 0.04374 -0.00142 -0.04442 -0.00843 -0.00584 15 1PX -0.01559 0.14018 -0.46440 -0.11597 0.32825 16 1PY -0.02688 0.04917 -0.08792 -0.08733 0.26580 17 1PZ 0.03728 0.00676 0.34575 -0.12933 0.51007 18 4 C 1S 0.00549 0.02910 0.00092 0.01795 0.00649 19 1PX -0.19360 -0.25697 -0.15978 0.03885 0.02852 20 1PY 0.20726 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0.00032 0.00102 24 1PY 0.18403 -0.10210 -0.00023 -0.00008 0.00029 25 1PZ -0.00228 0.06686 -0.00037 0.00041 0.00107 26 6 C 1S 0.03134 -0.09648 0.00031 -0.00037 -0.00280 27 1PX 0.04562 0.10043 -0.00181 0.00140 0.00146 28 1PY -0.13442 0.08064 0.00183 -0.00043 -0.00211 29 1PZ 0.07600 0.05046 0.00300 -0.00070 -0.00022 30 7 C 1S -0.08244 -0.00729 -0.00134 0.00081 -0.00465 31 1PX -0.00145 -0.19978 -0.00016 0.00922 -0.00387 32 1PY -0.13867 0.05882 0.00030 0.00093 0.00265 33 1PZ 0.03088 -0.15315 -0.00415 -0.00998 -0.00264 34 8 C 1S -0.35452 -0.12962 -0.00018 0.00137 0.00020 35 1PX 0.01049 0.08134 0.00016 -0.00038 0.00115 36 1PY 0.35775 -0.09006 0.00009 0.00134 0.00084 37 1PZ -0.08365 0.07787 0.00071 0.00179 0.00136 38 9 C 1S 0.04156 0.09342 0.00026 -0.00010 0.00050 39 1PX 0.07992 0.14226 0.00021 -0.00031 0.00029 40 1PY -0.23706 0.05181 -0.00012 -0.00019 -0.00050 41 1PZ 0.11531 0.07871 0.00009 -0.00025 0.00010 42 10 H 1S -0.10237 0.10512 -0.00095 -0.00006 0.00051 43 11 H 1S -0.29208 -0.18621 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 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 H 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 C 4.101377 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529681 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838212 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857454 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.848877 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826671 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.826397 Mulliken charges: 1 1 S 1.191565 2 O -0.621948 3 O -0.645477 4 C -0.209078 5 C -0.079247 6 C -0.141978 7 C 0.191598 8 C -0.243037 9 C -0.058274 10 H 0.147421 11 H 0.153605 12 H 0.143515 13 C -0.101377 14 C -0.529681 15 H 0.161788 16 H 0.142546 17 H 0.151123 18 H 0.173329 19 H 0.173603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.191565 2 O -0.621948 3 O -0.645477 4 C -0.055472 5 C 0.064268 6 C -0.141978 7 C 0.191598 8 C -0.081248 9 C 0.084273 13 C 0.197167 14 C -0.182748 APT charges: 1 1 S 1.191565 2 O -0.621948 3 O -0.645477 4 C -0.209078 5 C -0.079247 6 C -0.141978 7 C 0.191598 8 C -0.243037 9 C -0.058274 10 H 0.147421 11 H 0.153605 12 H 0.143515 13 C -0.101377 14 C -0.529681 15 H 0.161788 16 H 0.142546 17 H 0.151123 18 H 0.173329 19 H 0.173603 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.191565 2 O -0.621948 3 O -0.645477 4 C -0.055472 5 C 0.064268 6 C -0.141978 7 C 0.191598 8 C -0.081248 9 C 0.084273 13 C 0.197167 14 C -0.182748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4341 Y= 1.3985 Z= 2.4967 Tot= 2.8944 N-N= 3.410665243782D+02 E-N=-6.107130962966D+02 KE=-3.438859956062D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166861 -0.910264 2 O -1.097434 -1.073391 3 O -1.081523 -0.901411 4 O -1.015901 -1.014796 5 O -0.989767 -1.004418 6 O -0.902939 -0.910539 7 O -0.846333 -0.860955 8 O -0.773038 -0.778210 9 O -0.746403 -0.663281 10 O -0.713350 -0.678495 11 O -0.633008 -0.623530 12 O -0.610608 -0.581180 13 O -0.591273 -0.608797 14 O -0.564106 -0.457076 15 O -0.542226 -0.411909 16 O -0.534581 -0.438536 17 O -0.527147 -0.524050 18 O -0.517149 -0.439491 19 O -0.510297 -0.510787 20 O -0.496223 -0.483928 21 O -0.478656 -0.444135 22 O -0.454131 -0.442668 23 O -0.439606 -0.332781 24 O -0.433491 -0.429688 25 O -0.424425 -0.287634 26 O -0.399861 -0.381500 27 O -0.378265 -0.372089 28 O -0.341869 -0.293160 29 O -0.310611 -0.335602 30 V -0.035474 -0.293157 31 V -0.008127 -0.172522 32 V 0.022676 -0.138799 33 V 0.031833 -0.272290 34 V 0.045132 -0.197243 35 V 0.093209 -0.224254 36 V 0.104191 -0.046701 37 V 0.140923 -0.216697 38 V 0.143109 -0.210918 39 V 0.158660 -0.229721 40 V 0.169283 -0.198196 41 V 0.181679 -0.213884 42 V 0.187303 -0.207652 43 V 0.193699 -0.211947 44 V 0.206809 -0.223417 45 V 0.208159 -0.236800 46 V 0.212820 -0.253369 47 V 0.214344 -0.248339 48 V 0.214696 -0.242219 49 V 0.223189 -0.221075 50 V 0.224975 -0.220842 51 V 0.226757 -0.233537 52 V 0.233125 -0.242227 53 V 0.284565 -0.064585 54 V 0.294002 -0.120918 55 V 0.300045 -0.096027 56 V 0.305193 -0.103163 57 V 0.335972 -0.038826 Total kinetic energy from orbitals=-3.438859956062D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.499 5.260 124.273 19.012 1.582 50.912 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 16 0.000003498 -0.000025637 -0.000000112 2 8 -0.000001225 -0.000001697 -0.000000900 3 8 -0.000013678 0.000033457 0.000011499 4 6 -0.000001810 -0.000007155 0.000000607 5 6 0.000006163 0.000001244 0.000004559 6 6 -0.000018447 -0.000018793 0.000006578 7 6 -0.000018537 0.000007846 -0.000011329 8 6 0.000004987 0.000003378 0.000004065 9 6 -0.000003240 0.000004106 -0.000003437 10 1 -0.000004875 0.000005053 0.000003661 11 1 0.000000101 -0.000000015 0.000000142 12 1 -0.000000219 0.000000007 0.000000168 13 6 0.000036664 -0.000004429 -0.000024684 14 6 0.000019793 0.000002217 -0.000003576 15 1 0.000000137 0.000000073 -0.000000098 16 1 0.000000127 0.000000025 -0.000000133 17 1 -0.000003843 0.000000772 0.000005414 18 1 -0.000003970 0.000000727 0.000006013 19 1 -0.000001626 -0.000001178 0.000001564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036664 RMS 0.000010379 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 0.2658 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 16 0 2.019293 -0.269463 -0.262531 2 8 0 1.773864 -1.370100 -1.137830 3 8 0 1.709596 1.146814 -0.421464 4 6 0 -2.819894 0.158183 -0.745794 5 6 0 -1.974646 1.182683 -0.477531 6 6 0 -0.802518 1.003863 0.370054 7 6 0 -0.531033 -0.325783 0.897269 8 6 0 -1.468645 -1.391637 0.562151 9 6 0 -2.557601 -1.160382 -0.210937 10 1 0 0.039791 2.945171 -0.031154 11 1 0 -3.703231 0.290481 -1.366611 12 1 0 -2.148767 2.180959 -0.879904 13 6 0 0.104791 2.022227 0.533042 14 6 0 0.648551 -0.611784 1.552195 15 1 0 -1.256403 -2.383594 0.959686 16 1 0 -3.261388 -1.956259 -0.455318 17 1 0 0.842553 2.051358 1.328528 18 1 0 1.201969 0.136409 2.108395 19 1 0 0.876769 -1.619115 1.877709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427511 0.000000 3 O 1.458428 2.617665 0.000000 4 C 4.882023 4.857155 4.647457 0.000000 5 C 4.255174 4.583015 3.684843 1.354994 0.000000 6 C 3.159768 3.814074 2.637736 2.455626 1.457485 7 C 2.802226 3.247273 2.987979 2.858804 2.499913 8 C 3.755674 3.661184 4.184788 2.436911 2.822074 9 C 4.663084 4.434490 4.855558 1.446888 2.429170 10 H 3.782305 4.780513 2.484889 4.056575 2.713590 11 H 5.854896 5.727865 5.561052 1.087750 2.138807 12 H 4.874263 5.297507 4.020769 2.135420 1.090310 13 C 3.090323 4.133462 2.062239 3.696466 2.459705 14 C 2.299858 3.012907 2.848476 4.231277 3.771083 15 H 4.085774 3.822206 4.813368 3.437120 3.911496 16 H 5.546894 5.114994 5.860110 2.179486 3.392515 17 H 3.049983 4.319333 2.152310 4.615240 3.457320 18 H 2.540480 3.624171 2.771063 4.931759 4.227599 19 H 2.776247 3.155989 3.691905 4.868970 4.639806 6 7 8 9 10 6 C 0.000000 7 C 1.455890 0.000000 8 C 2.493802 1.458584 0.000000 9 C 2.846371 2.455942 1.355348 0.000000 10 H 2.153864 3.447745 4.629826 4.861515 0.000000 11 H 3.455294 3.945602 3.397501 2.180150 4.779230 12 H 2.181820 3.472630 3.912228 3.432087 2.468639 13 C 1.373623 2.459692 3.759125 4.215547 1.083682 14 C 2.472523 1.379182 2.463915 3.699865 3.940750 15 H 3.468219 2.182807 1.089522 2.135350 5.572936 16 H 3.935683 3.455833 2.137280 1.090164 5.924669 17 H 2.173057 2.779123 4.217012 4.924051 1.814405 18 H 2.791464 2.164196 3.443542 4.603839 3.717186 19 H 3.460208 2.148459 2.698778 4.045710 5.017668 11 12 13 14 15 11 H 0.000000 12 H 2.495426 0.000000 13 C 4.594416 2.664607 0.000000 14 C 5.317096 4.641067 2.876172 0.000000 15 H 4.306889 5.001554 4.630997 2.668188 0.000000 16 H 2.464451 4.305203 5.304372 4.596231 2.490946 17 H 5.570334 3.720479 1.085330 2.679550 4.920413 18 H 6.013351 4.933310 2.691068 1.084170 3.703180 19 H 5.928622 5.585593 3.957708 1.082940 2.444917 16 17 18 19 16 H 0.000000 17 H 6.007115 0.000000 18 H 5.556387 2.098667 0.000000 19 H 4.762459 3.711488 1.800232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6664162 0.8141631 0.6909971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4322262897 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= 6.867033 -2.120249 -0.509315 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.558264907278E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 -0.001199547 -0.000253450 0.001945067 2 8 -0.000262917 0.000299916 0.000123840 3 8 -0.002429804 0.001312223 0.001152251 4 6 -0.000028215 -0.000198122 0.000127172 5 6 0.000414365 0.000044815 0.000204471 6 6 -0.000178126 -0.000793127 -0.000280053 7 6 -0.000370750 0.000155430 -0.000575797 8 6 0.000206433 0.000176451 0.000194245 9 6 -0.000151003 0.000240327 -0.000065350 10 1 0.000152430 -0.000115087 -0.000115992 11 1 0.000003377 0.000014429 0.000013950 12 1 0.000022763 -0.000003750 0.000007462 13 6 0.002449086 -0.000876544 -0.001309654 14 6 0.001621875 0.000016176 -0.001424260 15 1 0.000002161 0.000008341 0.000004888 16 1 0.000001776 0.000005558 0.000007479 17 1 -0.000191638 0.000064736 0.000012298 18 1 -0.000101344 -0.000088660 0.000049407 19 1 0.000039078 -0.000009660 -0.000071426 ------------------------------------------------------------------- Cartesian Forces: Max 0.002449086 RMS 0.000717881 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003092 at pt 43 Maximum DWI gradient std dev = 0.071477246 at pt 42 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 0.26573 # 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 16 0 2.015220 -0.269306 -0.256164 2 8 0 1.772130 -1.368219 -1.137119 3 8 0 1.693981 1.153478 -0.413543 4 6 0 -2.819865 0.157542 -0.744812 5 6 0 -1.972187 1.182489 -0.476245 6 6 0 -0.801742 0.999446 0.367905 7 6 0 -0.531893 -0.325184 0.893723 8 6 0 -1.467891 -1.390347 0.563191 9 6 0 -2.558255 -1.159028 -0.211001 10 1 0 0.060473 2.932519 -0.049673 11 1 0 -3.703074 0.292126 -1.365198 12 1 0 -2.146560 2.180665 -0.878541 13 6 0 0.122833 2.013056 0.521252 14 6 0 0.660248 -0.611537 1.538818 15 1 0 -1.256170 -2.382447 0.960386 16 1 0 -3.261207 -1.955962 -0.454569 17 1 0 0.837481 2.053337 1.337881 18 1 0 1.198107 0.134228 2.113727 19 1 0 0.882884 -1.619474 1.867175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429259 0.000000 3 O 1.467065 2.624619 0.000000 4 C 4.878424 4.854717 4.634267 0.000000 5 C 4.249184 4.578513 3.666819 1.356909 0.000000 6 C 3.151900 3.807329 2.619737 2.453520 1.454660 7 C 2.795201 3.243573 2.974878 2.855282 2.494862 8 C 3.749685 3.659137 4.174026 2.436117 2.820324 9 C 4.659433 4.433248 4.844607 1.444559 2.428277 10 H 3.757041 4.754856 2.442485 4.059564 2.715930 11 H 5.851842 5.725961 5.547592 1.087681 2.139849 12 H 4.869305 5.293163 4.002636 2.136410 1.090231 13 C 3.065075 4.111374 2.020204 3.702070 2.464539 14 C 2.274870 2.994910 2.827648 4.232922 3.769446 15 H 4.080116 3.820836 4.805605 3.435751 3.909649 16 H 5.543001 5.113297 5.850144 2.178514 3.392921 17 H 3.053314 4.325071 2.147283 4.616040 3.455961 18 H 2.539074 3.626961 2.769811 4.931114 4.225822 19 H 2.759295 3.143194 3.680872 4.867300 4.636167 6 7 8 9 10 6 C 0.000000 7 C 1.450499 0.000000 8 C 2.488574 1.455993 0.000000 9 C 2.842442 2.453946 1.357120 0.000000 10 H 2.157442 3.442894 4.625869 4.860505 0.000000 11 H 3.452778 3.942104 3.397859 2.179135 4.781900 12 H 2.181156 3.468047 3.910411 3.430546 2.474531 13 C 1.380493 2.456576 3.757035 4.217409 1.084092 14 C 2.470570 1.385405 2.467259 3.704102 3.929804 15 H 3.463342 2.182052 1.089427 2.136428 5.568000 16 H 3.931904 3.453474 2.138163 1.090216 5.924081 17 H 2.176831 2.780257 4.215904 4.924362 1.817143 18 H 2.792112 2.166188 3.440354 4.602947 3.715500 19 H 3.456084 2.150440 2.697965 4.046265 5.007125 11 12 13 14 15 11 H 0.000000 12 H 2.495225 0.000000 13 C 4.599767 2.671640 0.000000 14 C 5.318693 4.638770 2.865788 0.000000 15 H 4.306857 4.999643 4.627627 2.672707 0.000000 16 H 2.465439 4.305098 5.306322 4.599878 2.490815 17 H 5.570022 3.719307 1.085922 2.678309 4.919559 18 H 6.012439 4.932380 2.687412 1.084425 3.699638 19 H 5.927348 5.581894 3.947716 1.083200 2.445393 16 17 18 19 16 H 0.000000 17 H 6.007213 0.000000 18 H 5.554324 2.101183 0.000000 19 H 4.762059 3.711032 1.798784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746570 0.8172624 0.6928843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7645421432 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= 0.000217 -0.000117 -0.000105 Rot= 1.000000 0.000020 0.000000 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.621144411218E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 -0.002940120 -0.000330411 0.004768378 2 8 -0.000647978 0.000671692 0.000280577 3 8 -0.006009951 0.003020886 0.002978283 4 6 -0.000045834 -0.000361211 0.000293617 5 6 0.000835673 0.000042995 0.000472584 6 6 -0.000145550 -0.001583421 -0.000679275 7 6 -0.000611755 0.000242242 -0.001204109 8 6 0.000360412 0.000410885 0.000399561 9 6 -0.000293786 0.000487030 -0.000113000 10 1 0.000438607 -0.000273792 -0.000376847 11 1 0.000005705 0.000036404 0.000029729 12 1 0.000051680 -0.000007638 0.000027800 13 6 0.005688018 -0.002437824 -0.003274074 14 6 0.003660841 0.000091632 -0.003634050 15 1 0.000005826 0.000023917 0.000013708 16 1 0.000007139 0.000008587 0.000014613 17 1 -0.000308399 0.000101762 0.000107035 18 1 -0.000172236 -0.000135829 0.000110038 19 1 0.000121711 -0.000007905 -0.000214569 ------------------------------------------------------------------- Cartesian Forces: Max 0.006009951 RMS 0.001725213 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004442 at pt 68 Maximum DWI gradient std dev = 0.039225723 at pt 20 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.53139 # 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 16 0 2.011485 -0.269545 -0.250035 2 8 0 1.770442 -1.366730 -1.136523 3 8 0 1.678489 1.161134 -0.405688 4 6 0 -2.819936 0.156607 -0.743843 5 6 0 -1.969761 1.182405 -0.474713 6 6 0 -0.801533 0.994725 0.365749 7 6 0 -0.533339 -0.324475 0.890010 8 6 0 -1.467046 -1.388972 0.564356 9 6 0 -2.559055 -1.157569 -0.211242 10 1 0 0.079186 2.920940 -0.066384 11 1 0 -3.702788 0.293636 -1.364100 12 1 0 -2.144518 2.180320 -0.877243 13 6 0 0.141466 2.003994 0.509547 14 6 0 0.672047 -0.611127 1.525880 15 1 0 -1.255861 -2.381329 0.960907 16 1 0 -3.260866 -1.955805 -0.454060 17 1 0 0.830728 2.056705 1.347815 18 1 0 1.193121 0.131745 2.120105 19 1 0 0.887877 -1.619582 1.858114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.431006 0.000000 3 O 1.477145 2.632997 0.000000 4 C 4.875252 4.852456 4.621607 0.000000 5 C 4.243697 4.574408 3.648965 1.359224 0.000000 6 C 3.144938 3.801098 2.602559 2.451038 1.451330 7 C 2.789059 3.240453 2.962777 2.851218 2.489270 8 C 3.743865 3.657159 4.163942 2.435264 2.818575 9 C 4.656171 4.432205 4.834353 1.441799 2.427378 10 H 3.734528 4.731772 2.402043 4.062684 2.717981 11 H 5.849037 5.724060 5.534369 1.087623 2.141098 12 H 4.864934 5.289206 3.984530 2.137615 1.090139 13 C 3.040217 4.089608 1.977500 3.708602 2.470032 14 C 2.250477 2.977549 2.807987 4.234974 3.768061 15 H 4.074502 3.819311 4.798649 3.434185 3.907795 16 H 5.539204 5.111441 5.840794 2.177310 3.393485 17 H 3.059208 4.333002 2.143716 4.616574 3.453802 18 H 2.539354 3.631027 2.770353 4.930258 4.223837 19 H 2.743973 3.132204 3.671818 4.865481 4.632419 6 7 8 9 10 6 C 0.000000 7 C 1.444668 0.000000 8 C 2.482813 1.452933 0.000000 9 C 2.837987 2.451597 1.359258 0.000000 10 H 2.161645 3.438400 4.622122 4.859582 0.000000 11 H 3.449810 3.938081 3.398331 2.177890 4.784363 12 H 2.180430 3.463102 3.908582 3.428834 2.480095 13 C 1.388722 2.453952 3.755334 4.219933 1.084604 14 C 2.469028 1.392643 2.470889 3.708937 3.919475 15 H 3.458087 2.181219 1.089323 2.137717 5.563429 16 H 3.927599 3.450676 2.139219 1.090266 5.923587 17 H 2.180947 2.782136 4.215005 4.924718 1.819801 18 H 2.793053 2.168395 3.436485 4.601775 3.714996 19 H 3.451935 2.152761 2.696785 4.046854 4.997401 11 12 13 14 15 11 H 0.000000 12 H 2.494957 0.000000 13 C 4.605884 2.679552 0.000000 14 C 5.320692 4.636832 2.855400 0.000000 15 H 4.306802 4.997714 4.624641 2.677618 0.000000 16 H 2.466465 4.304979 5.308899 4.603925 2.490632 17 H 5.569171 3.717291 1.086533 2.678472 4.919319 18 H 6.011308 4.931591 2.684249 1.084657 3.695510 19 H 5.925982 5.578247 3.937774 1.083487 2.445578 16 17 18 19 16 H 0.000000 17 H 6.007340 0.000000 18 H 5.551774 2.105524 0.000000 19 H 4.761434 3.711975 1.796931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823698 0.8201884 0.6946129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0716687806 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= 0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000009 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.747821681796E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 -0.004963725 -0.000783502 0.008378182 2 8 -0.001161011 0.000966190 0.000420006 3 8 -0.010830668 0.005836169 0.005463385 4 6 -0.000097756 -0.000668331 0.000513141 5 6 0.001373225 0.000058337 0.000922059 6 6 -0.000250377 -0.002689890 -0.001202975 7 6 -0.001087053 0.000372621 -0.002080356 8 6 0.000578551 0.000762818 0.000709532 9 6 -0.000531135 0.000844626 -0.000226647 10 1 0.000762471 -0.000470010 -0.000664239 11 1 0.000014053 0.000062413 0.000040397 12 1 0.000087137 -0.000015644 0.000053903 13 6 0.010264658 -0.004595450 -0.005996515 14 6 0.006394295 0.000267907 -0.006526042 15 1 0.000014039 0.000045260 0.000019454 16 1 0.000019685 0.000007864 0.000017257 17 1 -0.000489274 0.000190080 0.000280118 18 1 -0.000294293 -0.000189861 0.000244356 19 1 0.000197178 -0.000001597 -0.000365016 ------------------------------------------------------------------- Cartesian Forces: Max 0.010830668 RMS 0.003098942 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004743 at pt 68 Maximum DWI gradient std dev = 0.017307977 at pt 11 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.79710 # 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 16 0 2.008077 -0.270137 -0.244146 2 8 0 1.768789 -1.365565 -1.136019 3 8 0 1.663125 1.169677 -0.397878 4 6 0 -2.820101 0.155402 -0.742883 5 6 0 -1.967371 1.182442 -0.472957 6 6 0 -0.801835 0.989825 0.363549 7 6 0 -0.535282 -0.323771 0.886190 8 6 0 -1.466112 -1.387539 0.565635 9 6 0 -2.560000 -1.156026 -0.211640 10 1 0 0.096085 2.910436 -0.081374 11 1 0 -3.702383 0.295022 -1.363303 12 1 0 -2.142638 2.179943 -0.876014 13 6 0 0.160620 1.995036 0.497904 14 6 0 0.683837 -0.610591 1.513438 15 1 0 -1.255514 -2.380272 0.961269 16 1 0 -3.260386 -1.955776 -0.453761 17 1 0 0.822564 2.061187 1.357847 18 1 0 1.187271 0.129020 2.127126 19 1 0 0.892005 -1.619509 1.850221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432710 0.000000 3 O 1.488520 2.642626 0.000000 4 C 4.872487 4.850341 4.609457 0.000000 5 C 4.238694 4.570654 3.631294 1.361918 0.000000 6 C 3.138854 3.795349 2.586144 2.448234 1.447521 7 C 2.783740 3.237809 2.951645 2.846733 2.483312 8 C 3.738224 3.655228 4.154496 2.434373 2.816866 9 C 4.653298 4.431343 4.824765 1.438651 2.426505 10 H 3.714600 4.711093 2.363478 4.065950 2.719770 11 H 5.846475 5.722144 5.521390 1.087583 2.142545 12 H 4.861130 5.285593 3.966495 2.139029 1.090038 13 C 3.015749 4.068114 1.934208 3.715980 2.476131 14 C 2.226796 2.960866 2.789531 4.237371 3.766913 15 H 4.068995 3.817677 4.792480 3.432450 3.905979 16 H 5.535523 5.109444 5.832026 2.175894 3.394211 17 H 3.067066 4.342504 2.141005 4.616719 3.450764 18 H 2.540862 3.635940 2.772192 4.929166 4.221598 19 H 2.729981 3.122638 3.664442 4.863562 4.628620 6 7 8 9 10 6 C 0.000000 7 C 1.438659 0.000000 8 C 2.476684 1.449415 0.000000 9 C 2.833137 2.448952 1.361744 0.000000 10 H 2.166325 3.434371 4.618622 4.858793 0.000000 11 H 3.446440 3.933657 3.398929 2.176444 4.786658 12 H 2.179599 3.457968 3.906785 3.426992 2.485348 13 C 1.398149 2.451920 3.754019 4.223082 1.085212 14 C 2.467954 1.400699 2.474725 3.714280 3.909796 15 H 3.452629 2.180267 1.089218 2.139201 5.559272 16 H 3.922885 3.447477 2.140438 1.090304 5.923224 17 H 2.185205 2.784642 4.214185 4.924987 1.822183 18 H 2.794232 2.170744 3.432004 4.600349 3.715432 19 H 3.447886 2.155329 2.695309 4.047522 4.988482 11 12 13 14 15 11 H 0.000000 12 H 2.494631 0.000000 13 C 4.612693 2.688278 0.000000 14 C 5.323035 4.635248 2.845058 0.000000 15 H 4.306739 4.995814 4.622062 2.682861 0.000000 16 H 2.467533 4.304861 5.312049 4.608285 2.490385 17 H 5.567688 3.714386 1.087220 2.679897 4.919577 18 H 6.009939 4.930865 2.681491 1.084934 3.690930 19 H 5.924574 5.574698 3.927929 1.083824 2.445574 16 17 18 19 16 H 0.000000 17 H 6.007362 0.000000 18 H 5.548783 2.111415 0.000000 19 H 4.760647 3.714133 1.794774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895654 0.8229464 0.6961867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3562133951 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= 0.000106 -0.000074 -0.000028 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.957214986227E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.70D-09 Max=9.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 -0.007111413 -0.001746191 0.012635472 2 8 -0.001792104 0.001166760 0.000539778 3 8 -0.016752861 0.009857871 0.008497472 4 6 -0.000191110 -0.001141246 0.000788660 5 6 0.002012579 0.000127456 0.001552732 6 6 -0.000524432 -0.004044594 -0.001897876 7 6 -0.001809483 0.000462001 -0.003176696 8 6 0.000868866 0.001205077 0.001134617 9 6 -0.000881385 0.001317277 -0.000412769 10 1 0.001094300 -0.000678681 -0.000952749 11 1 0.000029145 0.000091306 0.000043655 12 1 0.000126983 -0.000026988 0.000081540 13 6 0.016104615 -0.007258264 -0.009374974 14 6 0.009717762 0.000510541 -0.009909465 15 1 0.000024445 0.000068440 0.000020662 16 1 0.000039594 0.000002778 0.000014570 17 1 -0.000752427 0.000341190 0.000498819 18 1 -0.000466693 -0.000262642 0.000431298 19 1 0.000263621 0.000007911 -0.000514745 ------------------------------------------------------------------- Cartesian Forces: Max 0.016752861 RMS 0.004800923 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003850 at pt 69 Maximum DWI gradient std dev = 0.009281964 at pt 15 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.06283 # 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 16 0 2.004947 -0.271024 -0.238441 2 8 0 1.767150 -1.364641 -1.135581 3 8 0 1.647852 1.178988 -0.390117 4 6 0 -2.820340 0.153988 -0.741923 5 6 0 -1.965017 1.182599 -0.471026 6 6 0 -0.802494 0.984925 0.361243 7 6 0 -0.537541 -0.323215 0.882336 8 6 0 -1.465112 -1.386082 0.567011 9 6 0 -2.561076 -1.154423 -0.212151 10 1 0 0.111410 2.900884 -0.094843 11 1 0 -3.701879 0.296318 -1.362759 12 1 0 -2.140887 2.179554 -0.874873 13 6 0 0.180171 1.986126 0.486301 14 6 0 0.695510 -0.609986 1.501452 15 1 0 -1.255171 -2.379302 0.961500 16 1 0 -3.259796 -1.955848 -0.453625 17 1 0 0.813250 2.066545 1.367512 18 1 0 1.180891 0.126068 2.134334 19 1 0 0.895560 -1.619355 1.843120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.434366 0.000000 3 O 1.501019 2.653299 0.000000 4 C 4.870064 4.848326 4.597732 0.000000 5 C 4.234115 4.567180 3.613777 1.364918 0.000000 6 C 3.133489 3.789988 2.570292 2.445227 1.443332 7 C 2.779049 3.235453 2.941377 2.842026 2.477247 8 C 3.732749 3.653326 4.145627 2.433469 2.815235 9 C 4.650769 4.430626 4.815761 1.435206 2.425690 10 H 3.696905 4.692474 2.326535 4.069313 2.721317 11 H 5.844128 5.720198 5.508608 1.087569 2.144148 12 H 4.857811 5.282238 3.948502 2.140619 1.089928 13 C 2.991619 4.046807 1.890415 3.724021 2.482733 14 C 2.203803 2.944802 2.772259 4.239999 3.765958 15 H 4.063627 3.815980 4.787049 3.430592 3.904247 16 H 5.531948 5.107325 5.823765 2.174315 3.395085 17 H 3.076273 4.352980 2.138592 4.616337 3.446788 18 H 2.542993 3.641189 2.774806 4.927827 4.219111 19 H 2.716916 3.114034 3.658417 4.861595 4.624837 6 7 8 9 10 6 C 0.000000 7 C 1.432819 0.000000 8 C 2.470441 1.445511 0.000000 9 C 2.828109 2.446120 1.364514 0.000000 10 H 2.171206 3.430865 4.615361 4.858133 0.000000 11 H 3.442789 3.929034 3.399649 2.174852 4.788794 12 H 2.178628 3.452877 3.905057 3.425078 2.490302 13 C 1.408430 2.450513 3.753034 4.226738 1.085927 14 C 2.467354 1.409240 2.478668 3.719973 3.900710 15 H 3.447209 2.179163 1.089119 2.140835 5.555517 16 H 3.917970 3.443973 2.141780 1.090322 5.922972 17 H 2.189317 2.787649 4.213356 4.925043 1.824057 18 H 2.795586 2.173100 3.427015 4.598692 3.716534 19 H 3.444070 2.157976 2.693629 4.048287 4.980276 11 12 13 14 15 11 H 0.000000 12 H 2.494254 0.000000 13 C 4.620042 2.697688 0.000000 14 C 5.325610 4.633963 2.834767 0.000000 15 H 4.306681 4.993989 4.619847 2.688342 0.000000 16 H 2.468647 4.304760 5.315637 4.612821 2.490063 17 H 5.565471 3.710524 1.088020 2.682465 4.920240 18 H 6.008335 4.930146 2.679043 1.085315 3.686030 19 H 5.923167 5.571284 3.918193 1.084243 2.445489 16 17 18 19 16 H 0.000000 17 H 6.007153 0.000000 18 H 5.545413 2.118638 0.000000 19 H 4.759753 3.717370 1.792406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962941 0.8255645 0.6976242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6230830453 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.126318649744E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.53D-07 Max=7.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.99D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 16 -0.009194669 -0.003128632 0.017200930 2 8 -0.002501006 0.001310688 0.000655581 3 8 -0.023259946 0.014743627 0.011799542 4 6 -0.000317123 -0.001721384 0.001105050 5 6 0.002687376 0.000266553 0.002300025 6 6 -0.000882726 -0.005408317 -0.002770448 7 6 -0.002630938 0.000380873 -0.004358394 8 6 0.001199748 0.001671671 0.001639869 9 6 -0.001321312 0.001850701 -0.000638966 10 1 0.001400781 -0.000874206 -0.001211730 11 1 0.000049988 0.000121564 0.000039646 12 1 0.000166977 -0.000038859 0.000106960 13 6 0.022659017 -0.010220877 -0.013117298 14 6 0.013247288 0.000763691 -0.013439058 15 1 0.000032423 0.000088395 0.000017972 16 1 0.000064238 -0.000006338 0.000007559 17 1 -0.001071215 0.000536305 0.000706084 18 1 -0.000658067 -0.000350692 0.000622719 19 1 0.000329165 0.000015235 -0.000666043 ------------------------------------------------------------------- Cartesian Forces: Max 0.023259946 RMS 0.006680308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001548 at pt 71 Maximum DWI gradient std dev = 0.005931534 at pt 12 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.32858 # 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 16 0 2.002025 -0.272133 -0.232844 2 8 0 1.765502 -1.363860 -1.135177 3 8 0 1.632619 1.188927 -0.382393 4 6 0 -2.820631 0.152446 -0.740948 5 6 0 -1.962716 1.182864 -0.468973 6 6 0 -0.803309 0.980212 0.358777 7 6 0 -0.539898 -0.322933 0.878519 8 6 0 -1.464081 -1.384639 0.568460 9 6 0 -2.562254 -1.152796 -0.212721 10 1 0 0.125466 2.892090 -0.107056 11 1 0 -3.701292 0.297563 -1.362411 12 1 0 -2.139234 2.179174 -0.873815 13 6 0 0.199985 1.977162 0.474692 14 6 0 0.706968 -0.609359 1.489825 15 1 0 -1.254875 -2.378436 0.961638 16 1 0 -3.259127 -1.955997 -0.453602 17 1 0 0.803096 2.072506 1.376378 18 1 0 1.174333 0.122919 2.141287 19 1 0 0.898854 -1.619203 1.836403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.435972 0.000000 3 O 1.514438 2.664782 0.000000 4 C 4.867900 4.846361 4.586315 0.000000 5 C 4.229887 4.563906 3.596382 1.368119 0.000000 6 C 3.128623 3.784886 2.554729 2.442167 1.438910 7 C 2.774722 3.233167 2.931800 2.837323 2.471350 8 C 3.727418 3.651440 4.137259 2.432573 2.813712 9 C 4.648507 4.430006 4.807225 1.431586 2.424957 10 H 3.680979 4.675454 2.290870 4.072709 2.722672 11 H 5.841944 5.718199 5.495960 1.087584 2.145842 12 H 4.854871 5.279050 3.930516 2.142332 1.089812 13 C 2.967707 4.025538 1.846172 3.732491 2.489717 14 C 2.181395 2.929233 2.756059 4.242718 3.765125 15 H 4.058411 3.814273 4.782272 3.428667 3.902633 16 H 5.528459 5.105102 5.815909 2.172643 3.396081 17 H 3.086156 4.363800 2.135907 4.615311 3.441874 18 H 2.545121 3.646260 2.777654 4.926245 4.216399 19 H 2.704324 3.105893 3.653364 4.859635 4.621139 6 7 8 9 10 6 C 0.000000 7 C 1.427482 0.000000 8 C 2.464368 1.441343 0.000000 9 C 2.823158 2.443236 1.367473 0.000000 10 H 2.175982 3.427892 4.612309 4.857582 0.000000 11 H 3.439012 3.924436 3.400468 2.173185 4.790779 12 H 2.177495 3.448056 3.903429 3.423159 2.495001 13 C 1.419135 2.449682 3.752281 4.230737 1.086774 14 C 2.467173 1.417890 2.482625 3.725829 3.892084 15 H 3.442075 2.177888 1.089031 2.142558 5.552108 16 H 3.913097 3.440298 2.143187 1.090315 5.922796 17 H 2.192978 2.790990 4.212443 4.924773 1.825233 18 H 2.797028 2.175306 3.421658 4.596835 3.717994 19 H 3.440596 2.160525 2.691869 4.049163 4.972618 11 12 13 14 15 11 H 0.000000 12 H 2.493836 0.000000 13 C 4.627739 2.707623 0.000000 14 C 5.328276 4.632880 2.824468 0.000000 15 H 4.306638 4.992273 4.617897 2.693965 0.000000 16 H 2.469813 4.304693 5.319485 4.617386 2.489655 17 H 5.562454 3.705677 1.088977 2.685984 4.921193 18 H 6.006507 4.929376 2.676773 1.085847 3.680952 19 H 5.921803 5.568028 3.908519 1.084768 2.445445 16 17 18 19 16 H 0.000000 17 H 6.006606 0.000000 18 H 5.541743 2.126921 0.000000 19 H 4.758819 3.721493 1.789926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026538 0.8280828 0.6989532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8789794508 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= 0.000040 -0.000048 -0.000011 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.166879651403E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 16 -0.011052028 -0.004659501 0.021644330 2 8 -0.003227832 0.001464767 0.000785041 3 8 -0.029562803 0.019806929 0.014962550 4 6 -0.000451390 -0.002279481 0.001432964 5 6 0.003288673 0.000461429 0.003046187 6 6 -0.001127601 -0.006463021 -0.003770259 7 6 -0.003284596 0.000032070 -0.005430647 8 6 0.001498690 0.002070992 0.002149595 9 6 -0.001785173 0.002346716 -0.000840198 10 1 0.001650164 -0.001035741 -0.001415544 11 1 0.000073740 0.000151409 0.000031180 12 1 0.000201947 -0.000047536 0.000127778 13 6 0.029020156 -0.013208003 -0.016785342 14 6 0.016447030 0.000969573 -0.016721210 15 1 0.000032928 0.000100474 0.000013879 16 1 0.000088837 -0.000017926 -0.000001203 17 1 -0.001391602 0.000735164 0.000835277 18 1 -0.000823556 -0.000444148 0.000759320 19 1 0.000404415 0.000015834 -0.000823699 ------------------------------------------------------------------- Cartesian Forces: Max 0.029562803 RMS 0.008504191 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003323 at pt 27 Maximum DWI gradient std dev = 0.004618457 at pt 12 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 1.59434 # 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 16 0 1.999235 -0.273395 -0.227272 2 8 0 1.763819 -1.363131 -1.134778 3 8 0 1.617383 1.199351 -0.374695 4 6 0 -2.820953 0.150861 -0.739948 5 6 0 -1.960488 1.183221 -0.466848 6 6 0 -0.804075 0.975828 0.356107 7 6 0 -0.542148 -0.323007 0.874785 8 6 0 -1.463063 -1.383245 0.569955 9 6 0 -2.563508 -1.151181 -0.213297 10 1 0 0.138526 2.883860 -0.118278 11 1 0 -3.700642 0.298795 -1.362197 12 1 0 -2.137654 2.178825 -0.872817 13 6 0 0.219932 1.968035 0.463028 14 6 0 0.718148 -0.608745 1.478427 15 1 0 -1.254670 -2.377684 0.961727 16 1 0 -3.258411 -1.956202 -0.453647 17 1 0 0.792423 2.078799 1.384094 18 1 0 1.167902 0.119603 2.147621 19 1 0 0.902168 -1.619116 1.829709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437537 0.000000 3 O 1.528570 2.676842 0.000000 4 C 4.865906 4.844399 4.575103 0.000000 5 C 4.225936 4.560757 3.579094 1.371405 0.000000 6 C 3.124010 3.779888 2.539191 2.439201 1.434419 7 C 2.770491 3.230741 2.922730 2.832819 2.465845 8 C 3.722210 3.649560 4.129323 2.431705 2.812319 9 C 4.646432 4.429425 4.799051 1.427918 2.424325 10 H 3.666385 4.659590 2.256178 4.076061 2.723882 11 H 5.839867 5.716122 5.483388 1.087626 2.147555 12 H 4.852212 5.275942 3.912518 2.144106 1.089690 13 C 2.943882 4.004152 1.801533 3.741157 2.496965 14 C 2.159411 2.913996 2.740784 4.245400 3.764349 15 H 4.053350 3.812601 4.778063 3.426730 3.901160 16 H 5.525028 5.102791 5.808366 2.170956 3.397169 17 H 3.096080 4.374381 2.132446 4.613565 3.436068 18 H 2.546700 3.650721 2.780282 4.924429 4.213497 19 H 2.691783 3.097766 3.648929 4.857734 4.617582 6 7 8 9 10 6 C 0.000000 7 C 1.422887 0.000000 8 C 2.458703 1.437048 0.000000 9 C 2.818509 2.440428 1.370517 0.000000 10 H 2.180395 3.425418 4.609439 4.857115 0.000000 11 H 3.435264 3.920052 3.401356 2.171514 4.792609 12 H 2.176209 3.443678 3.901923 3.421294 2.499479 13 C 1.429859 2.449323 3.751663 4.234909 1.087786 14 C 2.467314 1.426315 2.486534 3.731679 3.883776 15 H 3.437420 2.176452 1.088955 2.144306 5.548986 16 H 3.908487 3.436589 2.144602 1.090283 5.922656 17 H 2.195930 2.794485 4.211387 4.924094 1.825603 18 H 2.798453 2.177220 3.416073 4.594806 3.719547 19 H 3.437514 2.162828 2.690154 4.050153 4.965339 11 12 13 14 15 11 H 0.000000 12 H 2.493378 0.000000 13 C 4.635591 2.717927 0.000000 14 C 5.330898 4.631900 2.814080 0.000000 15 H 4.306616 4.990690 4.616105 2.699654 0.000000 16 H 2.471040 4.304677 5.323420 4.621858 2.489158 17 H 5.558611 3.699865 1.090127 2.690224 4.922319 18 H 6.004469 4.928503 2.674547 1.086549 3.675818 19 H 5.920515 5.564936 3.898835 1.085409 2.445560 16 17 18 19 16 H 0.000000 17 H 6.005646 0.000000 18 H 5.537852 2.135980 0.000000 19 H 4.757915 3.726284 1.787408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087625 0.8305426 0.7002033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1307937873 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.216412480571E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.51D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 16 -0.012593155 -0.006033019 0.025595092 2 8 -0.003914362 0.001697580 0.000943275 3 8 -0.034861475 0.024292595 0.017579592 4 6 -0.000566658 -0.002682126 0.001742252 5 6 0.003720378 0.000677635 0.003672213 6 6 -0.001071673 -0.007001694 -0.004805033 7 6 -0.003544077 -0.000577817 -0.006247189 8 6 0.001691856 0.002324333 0.002583359 9 6 -0.002197173 0.002713752 -0.000952252 10 1 0.001817847 -0.001150014 -0.001549170 11 1 0.000096692 0.000179200 0.000022609 12 1 0.000227659 -0.000050060 0.000143825 13 6 0.034270102 -0.015918135 -0.019939752 14 6 0.018878915 0.001083373 -0.019449902 15 1 0.000022736 0.000102330 0.000011747 16 1 0.000108247 -0.000029612 -0.000008547 17 1 -0.001655387 0.000895529 0.000843853 18 1 -0.000925649 -0.000531022 0.000801569 19 1 0.000495176 0.000007172 -0.000987541 ------------------------------------------------------------------- Cartesian Forces: Max 0.034861475 RMS 0.010044609 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005457 at pt 28 Maximum DWI gradient std dev = 0.003859543 at pt 25 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 1.86011 # 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 16 0 1.996505 -0.274753 -0.221639 2 8 0 1.762075 -1.362370 -1.134354 3 8 0 1.602134 1.210134 -0.367024 4 6 0 -2.821291 0.149306 -0.738909 5 6 0 -1.958348 1.183655 -0.464686 6 6 0 -0.804622 0.971841 0.353202 7 6 0 -0.544136 -0.323469 0.871144 8 6 0 -1.462096 -1.381929 0.571475 9 6 0 -2.564811 -1.149608 -0.213833 10 1 0 0.150770 2.876050 -0.128730 11 1 0 -3.699939 0.300047 -1.362059 12 1 0 -2.136134 2.178525 -0.871849 13 6 0 0.239883 1.958673 0.451277 14 6 0 0.729032 -0.608173 1.467123 15 1 0 -1.254592 -2.377049 0.961807 16 1 0 -3.257681 -1.956446 -0.453723 17 1 0 0.781521 2.085188 1.390417 18 1 0 1.161827 0.116134 2.153079 19 1 0 0.905721 -1.619136 1.822753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439068 0.000000 3 O 1.543229 2.689266 0.000000 4 C 4.864006 4.842394 4.564027 0.000000 5 C 4.222190 4.557658 3.561919 1.374681 0.000000 6 C 3.119415 3.774824 2.523486 2.436437 1.429997 7 C 2.766117 3.227994 2.914013 2.828643 2.460866 8 C 3.717095 3.647672 4.121781 2.430884 2.811071 9 C 4.644463 4.428833 4.791167 1.424312 2.423807 10 H 3.652797 4.644544 2.222277 4.079289 2.724967 11 H 5.837845 5.713937 5.470862 1.087686 2.149228 12 H 4.849748 5.272844 3.894519 2.145890 1.089567 13 C 2.920056 3.982539 1.756603 3.749818 2.504368 14 C 2.137656 2.898908 2.726287 4.247958 3.763581 15 H 4.048435 3.811003 4.774365 3.424828 3.899842 16 H 5.521633 5.100405 5.801081 2.169322 3.398326 17 H 3.105516 4.384245 2.127844 4.611065 3.429439 18 H 2.547305 3.654242 2.782378 4.922390 4.210438 19 H 2.678940 3.089296 3.644844 4.855936 4.614207 6 7 8 9 10 6 C 0.000000 7 C 1.419135 0.000000 8 C 2.453599 1.432756 0.000000 9 C 2.814310 2.437787 1.373558 0.000000 10 H 2.184272 3.423385 4.606735 4.856701 0.000000 11 H 3.431660 3.916001 3.402284 2.169894 4.794252 12 H 2.174802 3.439834 3.900557 3.419535 2.503737 13 C 1.440294 2.449316 3.751107 4.239114 1.089004 14 C 2.467662 1.434296 2.490367 3.737401 3.875686 15 H 3.433356 2.174893 1.088889 2.146022 5.546112 16 H 3.904291 3.432959 2.145979 1.090231 5.922514 17 H 2.198000 2.797971 4.210153 4.922952 1.825134 18 H 2.799770 2.178742 3.410372 4.592625 3.721025 19 H 3.434823 2.164809 2.688591 4.051262 4.958320 11 12 13 14 15 11 H 0.000000 12 H 2.492884 0.000000 13 C 4.643428 2.728453 0.000000 14 C 5.333378 4.630945 2.803552 0.000000 15 H 4.306613 4.989255 4.614388 2.705372 0.000000 16 H 2.472332 4.304728 5.327301 4.626161 2.488573 17 H 5.553948 3.693138 1.091495 2.694964 4.923517 18 H 6.002232 4.927494 2.672277 1.087413 3.670718 19 H 5.919324 5.562013 3.889088 1.086158 2.445938 16 17 18 19 16 H 0.000000 17 H 6.004232 0.000000 18 H 5.533810 2.145567 0.000000 19 H 4.757103 3.731536 1.784900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147345 0.8329805 0.7013999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3844468476 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= 0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.272867768307E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 -0.013788976 -0.007040632 0.028830514 2 8 -0.004521779 0.002051451 0.001137419 3 8 -0.038549965 0.027622118 0.019339445 4 6 -0.000645041 -0.002851054 0.002013468 5 6 0.003940242 0.000879872 0.004103073 6 6 -0.000640436 -0.007017824 -0.005777887 7 6 -0.003330905 -0.001345426 -0.006769138 8 6 0.001740592 0.002394040 0.002889315 9 6 -0.002504708 0.002905482 -0.000939442 10 1 0.001888712 -0.001209447 -0.001609661 11 1 0.000115452 0.000203774 0.000018029 12 1 0.000241982 -0.000045394 0.000156649 13 6 0.037755276 -0.018058184 -0.022247854 14 6 0.020350998 0.001079238 -0.021469385 15 1 0.000001338 0.000094288 0.000014439 16 1 0.000118685 -0.000038860 -0.000011864 17 1 -0.001822160 0.000990222 0.000729832 18 1 -0.000948248 -0.000602111 0.000743333 19 1 0.000598939 -0.000011552 -0.001150285 ------------------------------------------------------------------- Cartesian Forces: Max 0.038549965 RMS 0.011144241 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006609 at pt 28 Maximum DWI gradient std dev = 0.003241498 at pt 24 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 2.12588 # 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 16 0 1.993770 -0.276167 -0.215855 2 8 0 1.760238 -1.361499 -1.133877 3 8 0 1.586900 1.221168 -0.359408 4 6 0 -2.821634 0.147837 -0.737816 5 6 0 -1.956298 1.184154 -0.462512 6 6 0 -0.804818 0.968247 0.350031 7 6 0 -0.545755 -0.324317 0.867565 8 6 0 -1.461208 -1.380716 0.573008 9 6 0 -2.566149 -1.148094 -0.214292 10 1 0 0.162279 2.868583 -0.138582 11 1 0 -3.699196 0.301350 -1.361943 12 1 0 -2.134666 2.178294 -0.870873 13 6 0 0.259704 1.949062 0.439427 14 6 0 0.739658 -0.607672 1.455767 15 1 0 -1.254679 -2.376533 0.961918 16 1 0 -3.256968 -1.956711 -0.453796 17 1 0 0.770623 2.091492 1.395207 18 1 0 1.156266 0.112509 2.157501 19 1 0 0.909680 -1.619302 1.815313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440572 0.000000 3 O 1.558257 2.701855 0.000000 4 C 4.862133 4.840300 4.553065 0.000000 5 C 4.218580 4.554527 3.544891 1.377879 0.000000 6 C 3.114625 3.769511 2.507506 2.433933 1.425744 7 C 2.761396 3.224767 2.905547 2.824854 2.456464 8 C 3.712036 3.645757 4.114628 2.430122 2.809977 9 C 4.642534 4.428183 4.783542 1.420840 2.423409 10 H 3.640025 4.630084 2.189129 4.082312 2.725912 11 H 5.835830 5.711611 5.458383 1.087758 2.150817 12 H 4.847413 5.269685 3.876563 2.147646 1.089444 13 C 2.896209 3.960644 1.711554 3.758318 2.511820 14 C 2.115896 2.883765 2.712441 4.250341 3.762792 15 H 4.043651 3.809511 4.771156 3.422994 3.898687 16 H 5.518251 5.097954 5.794038 2.167788 3.399537 17 H 3.114068 4.393035 2.121897 4.607807 3.422057 18 H 2.546626 3.656591 2.783775 4.920142 4.207249 19 H 2.665504 3.080201 3.640922 4.854272 4.611039 6 7 8 9 10 6 C 0.000000 7 C 1.416219 0.000000 8 C 2.449122 1.428565 0.000000 9 C 2.810631 2.435367 1.376535 0.000000 10 H 2.187531 3.421732 4.604195 4.856309 0.000000 11 H 3.428270 3.912334 3.403230 2.168360 4.795652 12 H 2.173319 3.436548 3.899345 3.417914 2.507729 13 C 1.450240 2.449554 3.750574 4.243250 1.090461 14 C 2.468112 1.441721 2.494128 3.742928 3.867772 15 H 3.429918 2.173262 1.088833 2.147670 5.543474 16 H 3.900584 3.429487 2.147289 1.090162 5.922336 17 H 2.199110 2.801319 4.208719 4.921326 1.823859 18 H 2.800908 2.179823 3.404631 4.590304 3.722358 19 H 3.432488 2.166451 2.687259 4.052496 4.951508 11 12 13 14 15 11 H 0.000000 12 H 2.492353 0.000000 13 C 4.651105 2.739059 0.000000 14 C 5.335657 4.629967 2.792881 0.000000 15 H 4.306629 4.987980 4.612713 2.711114 0.000000 16 H 2.473689 4.304855 5.331031 4.630265 2.487902 17 H 5.548492 3.685560 1.093087 2.700021 4.924717 18 H 5.999805 4.926332 2.669930 1.088418 3.665706 19 H 5.918244 5.559261 3.879272 1.087004 2.446658 16 17 18 19 16 H 0.000000 17 H 6.002353 0.000000 18 H 5.529663 2.155502 0.000000 19 H 4.756433 3.737087 1.782433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206734 0.8354273 0.7025626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6446032390 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.333571618630E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 -0.014630735 -0.007604995 0.031260917 2 8 -0.005034064 0.002535468 0.001365131 3 8 -0.040248406 0.029456301 0.020038297 4 6 -0.000681229 -0.002773070 0.002239677 5 6 0.003958552 0.001042742 0.004315111 6 6 0.000117484 -0.006648226 -0.006615073 7 6 -0.002700510 -0.002136089 -0.007042369 8 6 0.001646887 0.002283487 0.003050636 9 6 -0.002687203 0.002922810 -0.000797443 10 1 0.001856273 -0.001209861 -0.001602092 11 1 0.000127693 0.000224316 0.000020408 12 1 0.000244698 -0.000034170 0.000168446 13 6 0.039122998 -0.019359859 -0.023497267 14 6 0.020884221 0.000947378 -0.022745342 15 1 -0.000029550 0.000078592 0.000023676 16 1 0.000118108 -0.000043538 -0.000009514 17 1 -0.001876703 0.001011595 0.000523649 18 1 -0.000895190 -0.000653253 0.000603833 19 1 0.000706675 -0.000039629 -0.001300682 ------------------------------------------------------------------- Cartesian Forces: Max 0.040248406 RMS 0.011721709 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007105 at pt 19 Maximum DWI gradient std dev = 0.002857808 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 2.39165 # 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 16 0 1.990969 -0.277617 -0.209813 2 8 0 1.758264 -1.360442 -1.133320 3 8 0 1.571750 1.232356 -0.351906 4 6 0 -2.821977 0.146498 -0.736644 5 6 0 -1.954328 1.184710 -0.460331 6 6 0 -0.804566 0.964992 0.346549 7 6 0 -0.546934 -0.325536 0.863977 8 6 0 -1.460418 -1.379624 0.574554 9 6 0 -2.567520 -1.146643 -0.214639 10 1 0 0.173044 2.861430 -0.147977 11 1 0 -3.698423 0.302735 -1.361794 12 1 0 -2.133242 2.178149 -0.869842 13 6 0 0.279239 1.939246 0.427492 14 6 0 0.750109 -0.607276 1.444192 15 1 0 -1.254968 -2.376137 0.962106 16 1 0 -3.256306 -1.956977 -0.453833 17 1 0 0.759891 2.097590 1.398414 18 1 0 1.151320 0.108696 2.160799 19 1 0 0.914187 -1.619660 1.807190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442057 0.000000 3 O 1.573516 2.714406 0.000000 4 C 4.860233 4.838060 4.542240 0.000000 5 C 4.215035 4.551269 3.528066 1.380959 0.000000 6 C 3.109442 3.763742 2.491224 2.431704 1.421719 7 C 2.756133 3.220895 2.897278 2.821458 2.452629 8 C 3.706983 3.643778 4.107896 2.429430 2.809046 9 C 4.640587 4.427425 4.776194 1.417551 2.423133 10 H 3.627987 4.616062 2.156814 4.085038 2.726659 11 H 5.833785 5.709098 5.445989 1.087833 2.152297 12 H 4.845156 5.266390 3.858723 2.149350 1.089326 13 C 2.872396 3.938476 1.666655 3.766523 2.519201 14 C 2.093835 2.868311 2.699131 4.252530 3.761968 15 H 4.038971 3.808151 4.768457 3.421250 3.897699 16 H 5.514861 5.095436 5.787258 2.166386 3.400792 17 H 3.121467 4.400502 2.114560 4.603803 3.413981 18 H 2.544415 3.657590 2.784431 4.917692 4.203948 19 H 2.651196 3.070222 3.637042 4.852764 4.608092 6 7 8 9 10 6 C 0.000000 7 C 1.414061 0.000000 8 C 2.445272 1.424543 0.000000 9 C 2.807480 2.433187 1.379412 0.000000 10 H 2.190150 3.420405 4.601825 4.855902 0.000000 11 H 3.425118 3.909049 3.404180 2.166935 4.796721 12 H 2.171805 3.433794 3.898297 3.416450 2.511357 13 C 1.459574 2.449963 3.750058 4.247244 1.092184 14 C 2.468575 1.448567 2.497843 3.748239 3.860043 15 H 3.427086 2.171614 1.088781 2.149226 5.541085 16 H 3.897377 3.426211 2.148518 1.090083 5.922081 17 H 2.199255 2.804452 4.207081 4.919212 1.821858 18 H 2.801827 2.180452 3.398889 4.587848 3.723576 19 H 3.430453 2.167782 2.686216 4.053864 4.944911 11 12 13 14 15 11 H 0.000000 12 H 2.491784 0.000000 13 C 4.658488 2.749584 0.000000 14 C 5.337707 4.628937 2.782117 0.000000 15 H 4.306662 4.986875 4.611088 2.716912 0.000000 16 H 2.475108 4.305067 5.334545 4.634172 2.487153 17 H 5.542275 3.677185 1.094892 2.705271 4.925876 18 H 5.997193 4.925015 2.667544 1.089547 3.660804 19 H 5.917283 5.556678 3.869436 1.087938 2.447787 16 17 18 19 16 H 0.000000 17 H 6.000014 0.000000 18 H 5.525439 2.165675 0.000000 19 H 4.755946 3.742840 1.780024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266768 0.8379111 0.7037057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9148959580 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= 0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 0.000012 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.395573807222E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 -0.015094660 -0.007744975 0.032867293 2 8 -0.005451846 0.003134080 0.001616117 3 8 -0.039735413 0.029635272 0.019545956 4 6 -0.000678092 -0.002477365 0.002422013 5 6 0.003811485 0.001150099 0.004317289 6 6 0.001077953 -0.006072109 -0.007270276 7 6 -0.001771911 -0.002838569 -0.007145572 8 6 0.001437619 0.002020694 0.003072712 9 6 -0.002746810 0.002794629 -0.000540728 10 1 0.001720703 -0.001149159 -0.001534657 11 1 0.000131863 0.000240300 0.000031525 12 1 0.000236653 -0.000017838 0.000181292 13 6 0.038222081 -0.019585827 -0.023557493 14 6 0.020601254 0.000689118 -0.023301806 15 1 -0.000066981 0.000058075 0.000040319 16 1 0.000105752 -0.000042056 -0.000000498 17 1 -0.001824277 0.000966745 0.000270763 18 1 -0.000781881 -0.000684848 0.000412619 19 1 0.000806508 -0.000076268 -0.001426868 ------------------------------------------------------------------- Cartesian Forces: Max 0.039735413 RMS 0.011745275 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= -0.0023643594 Current lowest Hessian eigenvalue = 0.0002732306 Pt 10 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007318 at pt 19 Maximum DWI gradient std dev = 0.002620371 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 2.65742 # 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 16 0 1.988038 -0.279098 -0.203367 2 8 0 1.756090 -1.359105 -1.132648 3 8 0 1.556808 1.243606 -0.344619 4 6 0 -2.822318 0.145321 -0.735355 5 6 0 -1.952416 1.185319 -0.458140 6 6 0 -0.803783 0.961976 0.342682 7 6 0 -0.547608 -0.327122 0.860268 8 6 0 -1.459737 -1.378669 0.576120 9 6 0 -2.568930 -1.145249 -0.214837 10 1 0 0.182980 2.854615 -0.157043 11 1 0 -3.697634 0.304244 -1.361543 12 1 0 -2.131854 2.178110 -0.868694 13 6 0 0.298280 1.929342 0.415507 14 6 0 0.760524 -0.607032 1.432179 15 1 0 -1.255505 -2.375863 0.962425 16 1 0 -3.255736 -1.957217 -0.453792 17 1 0 0.749410 2.103419 1.400057 18 1 0 1.147063 0.104619 2.162912 19 1 0 0.919382 -1.620274 1.798155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443529 0.000000 3 O 1.588880 2.726684 0.000000 4 C 4.858258 4.835593 4.531628 0.000000 5 C 4.211484 4.547754 3.511543 1.383898 0.000000 6 C 3.103659 3.757254 2.474690 2.429727 1.417940 7 C 2.750114 3.216166 2.889205 2.818426 2.449319 8 C 3.701866 3.641678 4.101662 2.428815 2.808284 9 C 4.638567 4.426500 4.769192 1.414467 2.422980 10 H 3.616703 4.602382 2.125544 4.087363 2.727109 11 H 5.831683 5.706332 5.433756 1.087909 2.153652 12 H 4.842937 5.262857 3.841117 2.150988 1.089214 13 C 2.848771 3.916104 1.622319 3.774300 2.526353 14 C 2.071073 2.852210 2.686251 4.254527 3.761099 15 H 4.034361 3.806946 4.766344 3.419610 3.896884 16 H 5.511439 5.092836 5.780810 2.165132 3.402087 17 H 3.127547 4.406479 2.105959 4.599062 3.405241 18 H 2.540424 3.657064 2.784402 4.915037 4.200546 19 H 2.635691 3.059067 3.633126 4.851424 4.605370 6 7 8 9 10 6 C 0.000000 7 C 1.412549 0.000000 8 C 2.442004 1.420729 0.000000 9 C 2.804812 2.431239 1.382174 0.000000 10 H 2.192147 3.419376 4.599646 4.855437 0.000000 11 H 3.422188 3.906115 3.405131 2.165627 4.797331 12 H 2.170296 3.431521 3.897423 3.415155 2.514470 13 C 1.468211 2.450504 3.749580 4.251039 1.094184 14 C 2.468977 1.454868 2.501563 3.753345 3.852556 15 H 3.424807 2.169999 1.088733 2.150684 5.538985 16 H 3.894629 3.423145 2.149663 1.089997 5.921702 17 H 2.198487 2.807340 4.205251 4.916615 1.819258 18 H 2.802516 2.180640 3.393148 4.585244 3.724798 19 H 3.428661 2.168855 2.685507 4.055379 4.938595 11 12 13 14 15 11 H 0.000000 12 H 2.491173 0.000000 13 C 4.665424 2.759820 0.000000 14 C 5.339521 4.627838 2.771368 0.000000 15 H 4.306716 4.985946 4.609572 2.722831 0.000000 16 H 2.476589 4.305367 5.337794 4.637912 2.486334 17 H 5.535311 3.668037 1.096886 2.710664 4.926984 18 H 5.994391 4.923545 2.665233 1.090793 3.655995 19 H 5.916443 5.554264 3.859696 1.088960 2.449386 16 17 18 19 16 H 0.000000 17 H 5.997226 0.000000 18 H 5.521136 2.176068 0.000000 19 H 4.755671 3.748768 1.777679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328459 0.8404611 0.7048387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1982496877 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.455846926711E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 -0.015122470 -0.007526909 0.033642625 2 8 -0.005784543 0.003817284 0.001873410 3 8 -0.036886438 0.028107613 0.017779611 4 6 -0.000643575 -0.002011148 0.002563698 5 6 0.003536684 0.001191105 0.004129499 6 6 0.002089352 -0.005443340 -0.007714102 7 6 -0.000671239 -0.003385104 -0.007152843 8 6 0.001148754 0.001641782 0.002968747 9 6 -0.002696354 0.002558752 -0.000190094 10 1 0.001487309 -0.001027277 -0.001415855 11 1 0.000126761 0.000251218 0.000052444 12 1 0.000218868 0.000002031 0.000196784 13 6 0.035013203 -0.018539418 -0.022347845 14 6 0.019633782 0.000310976 -0.023166820 15 1 -0.000107648 0.000035591 0.000064558 16 1 0.000081422 -0.000033202 0.000016148 17 1 -0.001682063 0.000870859 0.000018335 18 1 -0.000627670 -0.000700128 0.000199672 19 1 0.000885864 -0.000120685 -0.001517970 ------------------------------------------------------------------- Cartesian Forces: Max 0.036886438 RMS 0.011211811 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007442 at pt 29 Maximum DWI gradient std dev = 0.002561958 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.92317 # 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 16 0 1.984908 -0.280627 -0.196304 2 8 0 1.753608 -1.357356 -1.131813 3 8 0 1.542292 1.254813 -0.337728 4 6 0 -2.822663 0.144346 -0.733889 5 6 0 -1.950530 1.185980 -0.455921 6 6 0 -0.802382 0.959060 0.338305 7 6 0 -0.547692 -0.329105 0.856261 8 6 0 -1.459177 -1.377870 0.577727 9 6 0 -2.570403 -1.143894 -0.214832 10 1 0 0.191899 2.848214 -0.165908 11 1 0 -3.696850 0.305934 -1.361099 12 1 0 -2.130496 2.178207 -0.867333 13 6 0 0.316505 1.919564 0.403548 14 6 0 0.771102 -0.607009 1.419421 15 1 0 -1.256360 -2.375715 0.962959 16 1 0 -3.255320 -1.957389 -0.453606 17 1 0 0.739191 2.108977 1.400194 18 1 0 1.143554 0.100132 2.163773 19 1 0 0.925441 -1.621256 1.787888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444999 0.000000 3 O 1.604208 2.738366 0.000000 4 C 4.856165 4.832774 4.521384 0.000000 5 C 4.207851 4.543790 3.495499 1.386681 0.000000 6 C 3.097033 3.749682 2.458046 2.427941 1.414401 7 C 2.743047 3.210252 2.881396 2.815710 2.446478 8 C 3.696591 3.639358 4.096083 2.428286 2.807701 9 C 4.636424 4.425323 4.762684 1.411601 2.422948 10 H 3.606307 4.588978 2.095712 4.089143 2.727110 11 H 5.829509 5.703210 5.421833 1.087983 2.154870 12 H 4.840733 5.258937 3.823940 2.152555 1.089110 13 C 2.825638 3.893688 1.579222 3.781473 2.533037 14 C 2.047051 2.834984 2.673703 4.256339 3.760186 15 H 4.029777 3.805920 4.764974 3.418086 3.896250 16 H 5.507969 5.090124 5.774838 2.164033 3.403418 17 H 3.132224 4.410847 2.096412 4.593571 3.395833 18 H 2.534328 3.654767 2.783844 4.912156 4.197049 19 H 2.618544 3.046335 3.629121 4.850257 4.602875 6 7 8 9 10 6 C 0.000000 7 C 1.411564 0.000000 8 C 2.439251 1.417143 0.000000 9 C 2.802547 2.429502 1.384817 0.000000 10 H 2.193565 3.418652 4.597698 4.854856 0.000000 11 H 3.419429 3.903480 3.406087 2.164443 4.797295 12 H 2.168817 3.429672 3.896736 3.414033 2.516829 13 C 1.476053 2.451182 3.749194 4.254574 1.096448 14 C 2.469258 1.460684 2.505358 3.758282 3.845427 15 H 3.423012 2.168458 1.088684 2.152042 5.537259 16 H 3.892262 3.420279 2.150726 1.089908 5.921141 17 H 2.196899 2.810013 4.203258 4.913541 1.816226 18 H 2.802991 2.180400 3.387364 4.582448 3.726261 19 H 3.427053 2.169725 2.685168 4.057054 4.932703 11 12 13 14 15 11 H 0.000000 12 H 2.490517 0.000000 13 C 4.671702 2.769449 0.000000 14 C 5.341100 4.626655 2.760838 0.000000 15 H 4.306795 4.985207 4.608282 2.728970 0.000000 16 H 2.478129 4.305757 5.340731 4.641533 2.485457 17 H 5.527582 3.658083 1.099020 2.716242 4.928069 18 H 5.991376 4.921931 2.663219 1.092167 3.651213 19 H 5.915721 5.552014 3.850273 1.090085 2.451524 16 17 18 19 16 H 0.000000 17 H 5.993999 0.000000 18 H 5.516716 2.186784 0.000000 19 H 4.755633 3.754948 1.775398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392982 0.8431123 0.7059668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4969994983 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= 0.000029 -0.000049 -0.000164 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.511424327166E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 -0.014609161 -0.007027223 0.033546672 2 8 -0.006043904 0.004545312 0.002112447 3 8 -0.031680137 0.024910091 0.014718113 4 6 -0.000589652 -0.001426516 0.002665410 5 6 0.003159094 0.001156214 0.003768235 6 6 0.002998738 -0.004863387 -0.007919478 7 6 0.000490875 -0.003746780 -0.007117422 8 6 0.000816852 0.001181392 0.002749462 9 6 -0.002551642 0.002251578 0.000234283 10 1 0.001166961 -0.000847607 -0.001253188 11 1 0.000110858 0.000256225 0.000083936 12 1 0.000191948 0.000023937 0.000215856 13 6 0.029564090 -0.016097406 -0.019845910 14 6 0.018071434 -0.000179679 -0.022332740 15 1 -0.000148164 0.000013638 0.000096063 16 1 0.000044839 -0.000016007 0.000041956 17 1 -0.001472155 0.000742503 -0.000192508 18 1 -0.000452399 -0.000703738 -0.000007929 19 1 0.000931524 -0.000172546 -0.001563258 ------------------------------------------------------------------- Cartesian Forces: Max 0.033546672 RMS 0.010148202 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007438 at pt 29 Maximum DWI gradient std dev = 0.002792538 at pt 36 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 3.18887 # 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 16 0 1.981504 -0.282240 -0.188298 2 8 0 1.750634 -1.354986 -1.130746 3 8 0 1.528612 1.265813 -0.331556 4 6 0 -2.823024 0.143624 -0.732148 5 6 0 -1.948635 1.186692 -0.453653 6 6 0 -0.800244 0.956055 0.333214 7 6 0 -0.547039 -0.331568 0.851672 8 6 0 -1.458751 -1.377266 0.579399 9 6 0 -2.571981 -1.142545 -0.214532 10 1 0 0.199444 2.842391 -0.174711 11 1 0 -3.696122 0.307895 -1.360300 12 1 0 -2.129173 2.178488 -0.865601 13 6 0 0.333350 1.910308 0.391769 14 6 0 0.782104 -0.607335 1.405489 15 1 0 -1.257643 -2.375705 0.963843 16 1 0 -3.255173 -1.957417 -0.453147 17 1 0 0.729169 2.114332 1.398909 18 1 0 1.140874 0.094959 2.163271 19 1 0 0.932600 -1.622805 1.775907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446476 0.000000 3 O 1.619291 2.748924 0.000000 4 C 4.853928 4.829395 4.511819 0.000000 5 C 4.204065 4.539072 3.480289 1.389282 0.000000 6 C 3.089251 3.740464 2.441606 2.426247 1.411082 7 C 2.734502 3.202604 2.874019 2.813254 2.444065 8 C 3.691043 3.636653 4.091460 2.427860 2.807323 9 C 4.634117 4.423752 4.756968 1.408964 2.423031 10 H 3.597115 4.575824 2.068063 4.090157 2.726425 11 H 5.827288 5.699563 5.410524 1.088054 2.155923 12 H 4.838552 5.254393 3.807567 2.154045 1.089016 13 C 2.803596 3.871548 1.538578 3.787751 2.538861 14 C 2.020991 2.815941 2.661444 4.257978 3.759239 15 H 4.025183 3.805116 4.764654 3.416698 3.895823 16 H 5.504466 5.087256 5.769627 2.163092 3.404770 17 H 3.135462 4.413469 2.086529 4.587283 3.385725 18 H 2.525632 3.650301 2.783057 4.909002 4.193475 19 H 2.599119 3.031426 3.625017 4.849260 4.600623 6 7 8 9 10 6 C 0.000000 7 C 1.410987 0.000000 8 C 2.436929 1.413802 0.000000 9 C 2.800571 2.427934 1.387336 0.000000 10 H 2.194454 3.418291 4.596063 4.854080 0.000000 11 H 3.416754 3.901084 3.407056 2.163389 4.796324 12 H 2.167383 3.428200 3.896265 3.413097 2.518045 13 C 1.482924 2.452061 3.748996 4.257753 1.098913 14 C 2.469370 1.466077 2.509313 3.763084 3.838897 15 H 3.421627 2.167034 1.088633 2.153308 5.536058 16 H 3.890161 3.417591 2.151710 1.089819 5.920309 17 H 2.194634 2.812579 4.201173 4.909993 1.812997 18 H 2.803308 2.179740 3.381442 4.579372 3.728382 19 H 3.425585 2.170447 2.685234 4.058890 4.927515 11 12 13 14 15 11 H 0.000000 12 H 2.489815 0.000000 13 C 4.676977 2.777934 0.000000 14 C 5.342447 4.625386 2.750915 0.000000 15 H 4.306916 4.984687 4.607432 2.735462 0.000000 16 H 2.479718 4.306240 5.343283 4.645089 2.484542 17 H 5.519026 3.647223 1.101195 2.722190 4.929213 18 H 5.988107 4.920200 2.661918 1.093694 3.646326 19 H 5.915105 5.549942 3.841592 1.091348 2.454276 16 17 18 19 16 H 0.000000 17 H 5.990345 0.000000 18 H 5.512088 2.198094 0.000000 19 H 4.755848 3.761610 1.773173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461783 0.8459056 0.7070864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8122759658 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.559635656056E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 -0.013389807 -0.006305313 0.032464650 2 8 -0.006238183 0.005264980 0.002296123 3 8 -0.024330062 0.020234418 0.010491485 4 6 -0.000535304 -0.000780683 0.002721395 5 6 0.002687057 0.001035681 0.003241308 6 6 0.003659808 -0.004376004 -0.007847980 7 6 0.001612740 -0.003919096 -0.007066490 8 6 0.000478912 0.000670643 0.002417435 9 6 -0.002329961 0.001905252 0.000713290 10 1 0.000780863 -0.000620903 -0.001054233 11 1 0.000081651 0.000253629 0.000126645 12 1 0.000155726 0.000046260 0.000238165 13 6 0.022182420 -0.012305118 -0.016167610 14 6 0.015940103 -0.000777222 -0.020722949 15 1 -0.000184785 -0.000005687 0.000133517 16 1 -0.000004729 0.000010245 0.000079612 17 1 -0.001217322 0.000601551 -0.000331250 18 1 -0.000276903 -0.000700531 -0.000183569 19 1 0.000927776 -0.000232105 -0.001549544 ------------------------------------------------------------------- Cartesian Forces: Max 0.032464650 RMS 0.008643815 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007034 at pt 29 Maximum DWI gradient std dev = 0.003429612 at pt 36 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 3.45444 # 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 16 0 1.977792 -0.283988 -0.178885 2 8 0 1.746856 -1.351642 -1.129348 3 8 0 1.516571 1.276291 -0.326699 4 6 0 -2.823437 0.143250 -0.729971 5 6 0 -1.946712 1.187437 -0.451338 6 6 0 -0.797208 0.952703 0.327102 7 6 0 -0.545382 -0.334684 0.846045 8 6 0 -1.458485 -1.376939 0.581152 9 6 0 -2.573733 -1.141160 -0.213762 10 1 0 0.204939 2.837475 -0.183563 11 1 0 -3.695582 0.310249 -1.358849 12 1 0 -2.127928 2.179041 -0.863239 13 6 0 0.347775 1.902307 0.380485 14 6 0 0.793780 -0.608258 1.389892 15 1 0 -1.259542 -2.375859 0.965311 16 1 0 -3.255531 -1.957155 -0.452142 17 1 0 0.719270 2.119626 1.396288 18 1 0 1.139131 0.088615 2.161266 19 1 0 0.941104 -1.625304 1.761550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.447963 0.000000 3 O 1.633720 2.757409 0.000000 4 C 4.851601 4.825120 4.503563 0.000000 5 C 4.200125 4.533107 3.466664 1.391621 0.000000 6 C 3.079944 3.728742 2.426055 2.424504 1.407987 7 C 2.723869 3.192293 2.867441 2.811010 2.442085 8 C 3.685133 3.633271 4.088371 2.427574 2.807209 9 C 4.631667 4.421548 4.752621 1.406604 2.423213 10 H 3.589785 4.562972 2.044056 4.090045 2.724689 11 H 5.825170 5.695145 5.400473 1.088123 2.156752 12 H 4.836506 5.248856 3.792784 2.155443 1.088935 13 C 2.783835 3.850351 1.502694 3.792622 2.543156 14 C 1.992009 2.794197 2.649648 4.259442 3.758317 15 H 4.020627 3.804608 4.765951 3.415503 3.895661 16 H 5.501075 5.084204 5.765749 2.162313 3.406092 17 H 3.137261 4.414121 2.077399 4.580154 3.374931 18 H 2.513662 3.643049 2.782626 4.905526 4.189933 19 H 2.576653 3.013539 3.620939 4.848426 4.598681 6 7 8 9 10 6 C 0.000000 7 C 1.410703 0.000000 8 C 2.434966 1.410752 0.000000 9 C 2.798720 2.426479 1.389697 0.000000 10 H 2.194867 3.418430 4.594894 4.852985 0.000000 11 H 3.414051 3.898878 3.408050 2.162488 4.793978 12 H 2.166017 3.427085 3.896076 3.412374 2.517492 13 C 1.488484 2.453284 3.749173 4.260403 1.101404 14 C 2.469284 1.471043 2.513489 3.767735 3.833480 15 H 3.420583 2.165789 1.088576 2.154482 5.535654 16 H 3.888167 3.415056 2.152608 1.089734 5.919076 17 H 2.191934 2.815270 4.199170 4.906001 1.809910 18 H 2.803608 2.178664 3.375236 4.575856 3.731913 19 H 3.424251 2.171058 2.685713 4.060829 4.923596 11 12 13 14 15 11 H 0.000000 12 H 2.489086 0.000000 13 C 4.680670 2.784338 0.000000 14 C 5.343556 4.624069 2.742400 0.000000 15 H 4.307108 4.984456 4.607406 2.742409 0.000000 16 H 2.481306 4.306809 5.345328 4.648605 2.483638 17 H 5.509586 3.635317 1.103218 2.728909 4.930600 18 H 5.984545 4.918454 2.662124 1.095408 3.641095 19 H 5.914567 5.548109 3.834504 1.092802 2.457676 16 17 18 19 16 H 0.000000 17 H 5.986307 0.000000 18 H 5.507098 2.210538 0.000000 19 H 4.756290 3.769234 1.771018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536322 0.8488699 0.7081713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1408505969 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= 0.000016 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.598643030817E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 -0.011239898 -0.005379183 0.030176963 2 8 -0.006363653 0.005895340 0.002364094 3 8 -0.015643081 0.014634757 0.005606605 4 6 -0.000513784 -0.000150925 0.002716377 5 6 0.002120916 0.000823298 0.002556494 6 6 0.003939278 -0.003963205 -0.007446678 7 6 0.002568062 -0.003906478 -0.006992423 8 6 0.000178978 0.000144101 0.001966779 9 6 -0.002057465 0.001550639 0.001220132 10 1 0.000373960 -0.000374762 -0.000832417 11 1 0.000035460 0.000240375 0.000180379 12 1 0.000109757 0.000066148 0.000260509 13 6 0.013773850 -0.007606955 -0.011771351 14 6 0.013212532 -0.001472190 -0.018173069 15 1 -0.000212345 -0.000020605 0.000172662 16 1 -0.000068026 0.000045138 0.000133107 17 1 -0.000940565 0.000468890 -0.000384221 18 1 -0.000128088 -0.000694914 -0.000295625 19 1 0.000854111 -0.000299468 -0.001458316 ------------------------------------------------------------------- Cartesian Forces: Max 0.030176963 RMS 0.006914401 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005842 at pt 33 Maximum DWI gradient std dev = 0.004446555 at pt 36 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 = 0.26521 NET REACTION COORDINATE UP TO THIS POINT = 3.71965 # 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 16 0 1.973971 -0.285877 -0.167671 2 8 0 1.741814 -1.346818 -1.127530 3 8 0 1.507560 1.285644 -0.324078 4 6 0 -2.824002 0.143361 -0.727153 5 6 0 -1.944823 1.188150 -0.449085 6 6 0 -0.793150 0.948732 0.319672 7 6 0 -0.542360 -0.338678 0.838757 8 6 0 -1.458410 -1.377052 0.582917 9 6 0 -2.575751 -1.139701 -0.212221 10 1 0 0.207348 2.834003 -0.192463 11 1 0 -3.695576 0.313094 -1.356207 12 1 0 -2.126923 2.179974 -0.859900 13 6 0 0.358146 1.896744 0.370245 14 6 0 0.805981 -0.610243 1.372596 15 1 0 -1.262288 -2.376222 0.967689 16 1 0 -3.256876 -1.956333 -0.450023 17 1 0 0.709604 2.125052 1.392433 18 1 0 1.138333 0.080361 2.157866 19 1 0 0.950809 -1.629415 1.744361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.449421 0.000000 3 O 1.646718 2.762293 0.000000 4 C 4.849517 4.819503 4.497745 0.000000 5 C 4.196296 4.525223 3.456022 1.393506 0.000000 6 C 3.068993 3.713487 2.412715 2.422566 1.405226 7 C 2.710647 3.178062 2.862304 2.808972 2.440623 8 C 3.679034 3.628771 4.087734 2.427505 2.807470 9 C 4.629359 4.418376 4.750604 1.404647 2.423440 10 H 3.585418 4.550626 2.026152 4.088341 2.721494 11 H 5.823672 5.689711 5.392937 1.088191 2.157250 12 H 4.834970 5.241852 3.781058 2.156695 1.088874 13 C 2.768407 3.831260 1.475358 3.795352 2.545010 14 C 1.960060 2.769288 2.639186 4.260709 3.757614 15 H 4.016461 3.804503 4.769694 3.414636 3.895876 16 H 5.498355 5.081085 5.764211 2.161688 3.407235 17 H 3.137694 4.412431 2.070688 4.572321 3.363771 18 H 2.498108 3.632472 2.783717 4.901775 4.186793 19 H 2.551043 2.992208 3.617455 4.847713 4.597235 6 7 8 9 10 6 C 0.000000 7 C 1.410592 0.000000 8 C 2.433339 1.408127 0.000000 9 C 2.796806 2.425050 1.391772 0.000000 10 H 2.194887 3.419267 4.594448 4.851428 0.000000 11 H 3.411258 3.896850 3.409063 2.161788 4.789791 12 H 2.164786 3.426351 3.896289 3.411917 2.514368 13 C 1.492235 2.455102 3.750046 4.262278 1.103556 14 C 2.469063 1.475384 2.517749 3.772013 3.830222 15 H 3.419844 2.164833 1.088510 2.155541 5.536445 16 H 3.886101 3.412676 2.153372 1.089665 5.917306 17 H 2.189250 2.818499 4.197658 4.901743 1.807420 18 H 2.804220 2.177239 3.368619 4.571682 3.738090 19 H 3.423153 2.171561 2.686444 4.062593 4.922004 11 12 13 14 15 11 H 0.000000 12 H 2.488420 0.000000 13 C 4.682013 2.787300 0.000000 14 C 5.344430 4.622908 2.736832 0.000000 15 H 4.307413 4.984636 4.608794 2.749612 0.000000 16 H 2.482726 4.307416 5.346721 4.651957 2.482861 17 H 5.499438 3.622417 1.104769 2.737064 4.932568 18 H 5.980764 4.917030 2.665244 1.097288 3.635148 19 H 5.914031 5.546716 3.830567 1.094485 2.461451 16 17 18 19 16 H 0.000000 17 H 5.982082 0.000000 18 H 5.501551 2.224962 0.000000 19 H 4.756765 3.778632 1.769035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616407 0.8519390 0.7091392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4663933185 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000020 -0.000065 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.628324876451E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 -0.008003960 -0.004215756 0.026458886 2 8 -0.006388798 0.006315256 0.002228827 3 8 -0.007511814 0.009304359 0.001240638 4 6 -0.000577648 0.000341711 0.002630920 5 6 0.001492281 0.000534294 0.001764675 6 6 0.003764220 -0.003545261 -0.006694338 7 6 0.003156110 -0.003712036 -0.006826600 8 6 -0.000026773 -0.000340238 0.001398799 9 6 -0.001791666 0.001222553 0.001695893 10 1 0.000033325 -0.000165167 -0.000620928 11 1 -0.000029726 0.000213152 0.000241061 12 1 0.000056316 0.000077698 0.000272894 13 6 0.006294896 -0.003172981 -0.007714474 14 6 0.009923539 -0.002218354 -0.014539767 15 1 -0.000222825 -0.000029856 0.000201530 16 1 -0.000142466 0.000084019 0.000204750 17 1 -0.000671609 0.000364907 -0.000366573 18 1 -0.000044688 -0.000688232 -0.000304733 19 1 0.000691286 -0.000370067 -0.001271461 ------------------------------------------------------------------- Cartesian Forces: Max 0.026458886 RMS 0.005306320 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003874 at pt 33 Maximum DWI gradient std dev = 0.004971830 at pt 36 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 = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 3.98421 # 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 16 0 1.970796 -0.287724 -0.154959 2 8 0 1.735117 -1.340081 -1.125384 3 8 0 1.502801 1.293283 -0.324297 4 6 0 -2.824942 0.144023 -0.723556 5 6 0 -1.943166 1.188678 -0.447179 6 6 0 -0.788223 0.944073 0.310967 7 6 0 -0.537870 -0.343627 0.829399 8 6 0 -1.458519 -1.377813 0.584418 9 6 0 -2.578148 -1.138174 -0.209575 10 1 0 0.206111 2.832284 -0.201402 11 1 0 -3.696770 0.316342 -1.351667 12 1 0 -2.126468 2.181294 -0.855438 13 6 0 0.363454 1.894467 0.361345 14 6 0 0.817498 -0.613905 1.355166 15 1 0 -1.265935 -2.376845 0.971121 16 1 0 -3.259942 -1.954629 -0.445880 17 1 0 0.700646 2.130778 1.387419 18 1 0 1.137825 0.069482 2.154216 19 1 0 0.960349 -1.635931 1.725221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.450767 0.000000 3 O 1.657492 2.762303 0.000000 4 C 4.848588 4.812294 4.495505 0.000000 5 C 4.193358 4.514903 3.449743 1.394711 0.000000 6 C 3.057220 3.694280 2.402977 2.420443 1.403037 7 C 2.695457 3.159204 2.859166 2.807164 2.439768 8 C 3.673577 3.622728 4.090224 2.427734 2.808194 9 C 4.628081 4.414037 4.751767 1.403251 2.423613 10 H 3.584790 4.538748 2.016192 4.084933 2.716844 11 H 5.823942 5.683339 5.389382 1.088256 2.157359 12 H 4.834696 5.233048 3.773893 2.157715 1.088834 13 C 2.758998 3.814986 1.459327 3.795647 2.544080 14 C 1.927944 2.742715 2.632034 4.261797 3.757528 15 H 4.013590 3.804803 4.776384 3.414265 3.896559 16 H 5.497619 5.078386 5.766058 2.161172 3.407973 17 H 3.137095 4.408081 2.067564 4.564338 3.353065 18 H 2.480670 3.619310 2.788176 4.898026 4.184778 19 H 2.524626 2.968794 3.615947 4.846976 4.596535 6 7 8 9 10 6 C 0.000000 7 C 1.410538 0.000000 8 C 2.432124 1.406112 0.000000 9 C 2.794736 2.423531 1.393348 0.000000 10 H 2.194668 3.420888 4.594935 4.849403 0.000000 11 H 3.408525 3.895029 3.410037 2.161321 4.783885 12 H 2.163820 3.426010 3.896997 3.411748 2.508481 13 C 1.494037 2.457748 3.751954 4.263318 1.104963 14 C 2.469004 1.478683 2.521480 3.775405 3.830525 15 H 3.419430 2.164287 1.088436 2.156443 5.538661 16 H 3.883900 3.410474 2.153916 1.089624 5.915051 17 H 2.187178 2.822763 4.197263 4.897645 1.805832 18 H 2.805733 2.175720 3.361538 4.566662 3.748347 19 H 3.422577 2.171913 2.686816 4.063515 4.923992 11 12 13 14 15 11 H 0.000000 12 H 2.487999 0.000000 13 C 4.680845 2.786134 0.000000 14 C 5.345177 4.622428 2.736012 0.000000 15 H 4.307848 4.985325 4.612032 2.756110 0.000000 16 H 2.483662 4.307941 5.347536 4.654763 2.482382 17 H 5.489265 3.609090 1.105608 2.747359 4.935525 18 H 5.977079 4.916643 2.672940 1.099140 3.627988 19 H 5.913321 5.546119 3.831468 1.096304 2.464541 16 17 18 19 16 H 0.000000 17 H 5.978109 0.000000 18 H 5.495260 2.242330 0.000000 19 H 4.756690 3.790732 1.767475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697713 0.8548280 0.7098434 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7554738150 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000098 -0.000081 -0.000221 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.650471917882E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 -0.004020414 -0.002809997 0.021546317 2 8 -0.006243033 0.006429652 0.001836726 3 8 -0.002138908 0.005572040 -0.001267058 4 6 -0.000765438 0.000575013 0.002474939 5 6 0.000915133 0.000225954 0.001010129 6 6 0.003240661 -0.003042691 -0.005725480 7 6 0.003164124 -0.003347665 -0.006421116 8 6 -0.000108754 -0.000696081 0.000760484 9 6 -0.001632088 0.000946892 0.002037910 10 1 -0.000146242 -0.000051030 -0.000474218 11 1 -0.000105074 0.000174921 0.000297299 12 1 0.000006602 0.000072310 0.000258821 13 6 0.001871460 -0.000459376 -0.005162749 14 6 0.006442426 -0.002867602 -0.010129492 15 1 -0.000208093 -0.000034144 0.000198731 16 1 -0.000215834 0.000115133 0.000285098 17 1 -0.000451491 0.000296248 -0.000326737 18 1 -0.000058970 -0.000675055 -0.000196027 19 1 0.000453931 -0.000424523 -0.001003579 ------------------------------------------------------------------- Cartesian Forces: Max 0.021546317 RMS 0.004034104 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002022 at pt 33 Maximum DWI gradient std dev = 0.004018102 at pt 35 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 = 0.26436 NET REACTION COORDINATE UP TO THIS POINT = 4.24857 # 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 16 0 1.969370 -0.289135 -0.141779 2 8 0 1.726667 -1.331247 -1.123256 3 8 0 1.501899 1.299374 -0.326682 4 6 0 -2.826629 0.145080 -0.719128 5 6 0 -1.941903 1.188840 -0.445913 6 6 0 -0.782811 0.938931 0.301292 7 6 0 -0.532457 -0.349339 0.818186 8 6 0 -1.458753 -1.379322 0.585216 9 6 0 -2.581179 -1.136632 -0.205651 10 1 0 0.202402 2.831591 -0.211053 11 1 0 -3.699934 0.319774 -1.344625 12 1 0 -2.126772 2.182725 -0.850293 13 6 0 0.365181 1.894617 0.352944 14 6 0 0.826548 -0.619651 1.340382 15 1 0 -1.270137 -2.377795 0.975077 16 1 0 -3.265434 -1.951925 -0.438798 17 1 0 0.692708 2.136913 1.381079 18 1 0 1.135897 0.055625 2.152627 19 1 0 0.967444 -1.645286 1.706286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.451964 0.000000 3 O 1.666157 2.757755 0.000000 4 C 4.850102 4.803683 4.496951 0.000000 5 C 4.192251 4.502004 3.447638 1.395286 0.000000 6 C 3.046139 3.671584 2.396700 2.418398 1.401522 7 C 2.680354 3.136397 2.857899 2.805532 2.439361 8 C 3.670022 3.614981 4.095416 2.428209 2.809292 9 C 4.629237 4.408789 4.756081 1.402387 2.423680 10 H 3.586907 4.526004 2.012400 4.080503 2.711426 11 H 5.827403 5.676520 5.390259 1.088314 2.157228 12 H 4.836369 5.222212 3.771171 2.158472 1.088809 13 C 2.754442 3.799870 1.452011 3.794452 2.541442 14 C 1.900549 2.717737 2.630183 4.262874 3.758432 15 H 4.013013 3.805141 4.785429 3.414366 3.897611 16 H 5.500570 5.076889 5.771567 2.160686 3.408254 17 H 3.136028 4.401011 2.067054 4.556753 3.343339 18 H 2.465327 3.606083 2.797829 4.894547 4.184428 19 H 2.501669 2.946413 3.617958 4.845930 4.596578 6 7 8 9 10 6 C 0.000000 7 C 1.410495 0.000000 8 C 2.431421 1.404693 0.000000 9 C 2.792684 2.421845 1.394350 0.000000 10 H 2.194380 3.423108 4.596223 4.847179 0.000000 11 H 3.406172 3.893376 3.410881 2.161017 4.777283 12 H 2.163192 3.425932 3.898091 3.411771 2.500941 13 C 1.494620 2.461208 3.754912 4.263982 1.105671 14 C 2.469600 1.480761 2.523880 3.777577 3.835047 15 H 3.419378 2.164121 1.088355 2.157183 5.541929 16 H 3.881778 3.408439 2.154200 1.089617 5.912679 17 H 2.185922 2.828308 4.198343 4.894093 1.804955 18 H 2.808756 2.174427 3.353812 4.560659 3.763560 19 H 3.422803 2.172074 2.685883 4.062876 4.929899 11 12 13 14 15 11 H 0.000000 12 H 2.487928 0.000000 13 C 4.678358 2.782196 0.000000 14 C 5.346103 4.623253 2.740336 0.000000 15 H 4.308342 4.986395 4.616797 2.760544 0.000000 16 H 2.483934 4.308272 5.348281 4.656689 2.482262 17 H 5.479668 3.595912 1.105913 2.760111 4.939654 18 H 5.973760 4.918037 2.686030 1.100653 3.618999 19 H 5.912186 5.546525 3.837339 1.098027 2.465361 16 17 18 19 16 H 0.000000 17 H 5.974733 0.000000 18 H 5.487937 2.263507 0.000000 19 H 4.755279 3.806082 1.766548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775489 0.8571428 0.7101669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9826815092 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000216 -0.000118 -0.000150 Rot= 1.000000 -0.000039 -0.000073 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.667260021578E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 -0.000270070 -0.001344026 0.016410687 2 8 -0.005847090 0.006295775 0.001270223 3 8 0.000410139 0.003455918 -0.001912165 4 6 -0.001041188 0.000569627 0.002307752 5 6 0.000504115 -0.000047295 0.000427103 6 6 0.002615086 -0.002498435 -0.004790351 7 6 0.002633458 -0.002860112 -0.005647859 8 6 -0.000132245 -0.000873860 0.000144167 9 6 -0.001641540 0.000711303 0.002174469 10 1 -0.000167973 -0.000030490 -0.000412385 11 1 -0.000170421 0.000138741 0.000337470 12 1 -0.000023243 0.000047877 0.000209369 13 6 0.000368350 0.000370357 -0.004055755 14 6 0.003439551 -0.003193400 -0.005906108 15 1 -0.000169484 -0.000037678 0.000150556 16 1 -0.000270067 0.000128395 0.000349176 17 1 -0.000304266 0.000245450 -0.000302214 18 1 -0.000145601 -0.000644772 -0.000033132 19 1 0.000212488 -0.000433374 -0.000721001 ------------------------------------------------------------------- Cartesian Forces: Max 0.016410687 RMS 0.003069608 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001034 at pt 33 Maximum DWI gradient std dev = 0.003713302 at pt 36 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 = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 4.51311 # 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 16 0 1.970406 -0.289737 -0.129136 2 8 0 1.716793 -1.320301 -1.121589 3 8 0 1.503804 1.304273 -0.329904 4 6 0 -2.829471 0.146274 -0.713805 5 6 0 -1.941043 1.188463 -0.445446 6 6 0 -0.777282 0.933553 0.290913 7 6 0 -0.527089 -0.355445 0.806054 8 6 0 -1.459138 -1.381491 0.584922 9 6 0 -2.585255 -1.135178 -0.200539 10 1 0 0.198316 2.830539 -0.222526 11 1 0 -3.705569 0.323331 -1.334797 12 1 0 -2.127632 2.183742 -0.845525 13 6 0 0.365714 1.895413 0.343919 14 6 0 0.832092 -0.627225 1.330189 15 1 0 -1.274254 -2.379204 0.978275 16 1 0 -3.273675 -1.948447 -0.428492 17 1 0 0.685655 2.143314 1.373203 18 1 0 1.130915 0.039208 2.154860 19 1 0 0.970665 -1.657001 1.689449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.453047 0.000000 3 O 1.672989 2.749639 0.000000 4 C 4.854972 4.794335 4.501734 0.000000 5 C 4.193395 4.486740 3.448730 1.395521 0.000000 6 C 3.036885 3.646291 2.392948 2.416763 1.400551 7 C 2.667654 3.111553 2.858250 2.804042 2.439092 8 C 3.669274 3.605893 4.102348 2.428697 2.810437 9 C 4.633996 4.403433 4.763199 1.401856 2.423695 10 H 3.589589 4.510384 2.011298 4.076043 2.706098 11 H 5.834909 5.670009 5.395334 1.088361 2.157070 12 H 4.839961 5.209043 3.771824 2.158982 1.088787 13 C 2.752036 3.783378 1.448701 3.793082 2.538504 14 C 1.881299 2.697085 2.633968 4.264182 3.760303 15 H 4.014978 3.804874 4.795513 3.414656 3.898697 16 H 5.508295 5.077374 5.780503 2.160226 3.408284 17 H 3.134860 4.391340 2.067349 4.549712 3.334482 18 H 2.455522 3.595363 2.813093 4.891355 4.185607 19 H 2.485185 2.927799 3.623696 4.844426 4.597009 6 7 8 9 10 6 C 0.000000 7 C 1.410490 0.000000 8 C 2.431213 1.403703 0.000000 9 C 2.791047 2.420178 1.394905 0.000000 10 H 2.194076 3.425593 4.597861 4.845169 0.000000 11 H 3.404434 3.891878 3.411480 2.160762 4.771117 12 H 2.162846 3.425918 3.899223 3.411840 2.493292 13 C 1.494799 2.465163 3.758492 4.264872 1.106049 14 C 2.471074 1.481876 2.524693 3.778810 3.843011 15 H 3.419621 2.164143 1.088274 2.157761 5.545432 16 H 3.880135 3.406684 2.154297 1.089629 5.910656 17 H 2.185191 2.834820 4.200687 4.891220 1.804475 18 H 2.813427 2.173478 3.345364 4.553791 3.783285 19 H 3.423770 2.172028 2.683250 4.060656 4.938643 11 12 13 14 15 11 H 0.000000 12 H 2.488052 0.000000 13 C 4.675989 2.777531 0.000000 14 C 5.347530 4.625497 2.748443 0.000000 15 H 4.308746 4.987482 4.622148 2.762239 0.000000 16 H 2.483726 4.308401 5.349489 4.657887 2.482385 17 H 5.470691 3.583151 1.106003 2.774739 4.944733 18 H 5.970763 4.921327 2.703801 1.101594 3.608033 19 H 5.910580 5.547688 3.846566 1.099414 2.463129 16 17 18 19 16 H 0.000000 17 H 5.972011 0.000000 18 H 5.479498 2.288342 0.000000 19 H 4.752372 3.824087 1.766186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849515 0.8585590 0.7100662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1431619974 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000345 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000079 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.680363110317E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.002281715 -0.000182925 0.012155846 2 8 -0.005182068 0.006045153 0.000699144 3 8 0.001553258 0.002168246 -0.001623957 4 6 -0.001322306 0.000467274 0.002178455 5 6 0.000261357 -0.000276943 0.000020884 6 6 0.002047794 -0.002041215 -0.004020149 7 6 0.001884688 -0.002343230 -0.004591389 8 6 -0.000190448 -0.000898748 -0.000346229 9 6 -0.001764632 0.000503517 0.002128462 10 1 -0.000115099 -0.000058231 -0.000396270 11 1 -0.000212088 0.000115533 0.000358534 12 1 -0.000027221 0.000014075 0.000134750 13 6 0.000181364 0.000244199 -0.003581054 14 6 0.001421134 -0.003064323 -0.002868836 15 1 -0.000121458 -0.000045331 0.000071475 16 1 -0.000294080 0.000125446 0.000374966 17 1 -0.000218201 0.000197808 -0.000287499 18 1 -0.000228036 -0.000583957 0.000086284 19 1 0.000044327 -0.000386348 -0.000493419 ------------------------------------------------------------------- Cartesian Forces: Max 0.012155846 RMS 0.002410402 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000387 at pt 33 Maximum DWI gradient std dev = 0.003715162 at pt 36 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 = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 4.77768 # 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 16 0 1.973649 -0.289499 -0.117604 2 8 0 1.706416 -1.307591 -1.120717 3 8 0 1.507935 1.307964 -0.332831 4 6 0 -2.833667 0.147435 -0.707633 5 6 0 -1.940516 1.187422 -0.445845 6 6 0 -0.772006 0.928113 0.280231 7 6 0 -0.522620 -0.361492 0.794360 8 6 0 -1.459826 -1.384065 0.583458 9 6 0 -2.590595 -1.133930 -0.194605 10 1 0 0.195343 2.828139 -0.236156 11 1 0 -3.713601 0.327094 -1.322489 12 1 0 -2.128470 2.183841 -0.842383 13 6 0 0.366369 1.895600 0.334011 14 6 0 0.834458 -0.635514 1.324403 15 1 0 -1.277729 -2.381193 0.979412 16 1 0 -3.284213 -1.944656 -0.415804 17 1 0 0.679225 2.149540 1.364058 18 1 0 1.122980 0.021944 2.160380 19 1 0 0.970548 -1.669452 1.675525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.454015 0.000000 3 O 1.677826 2.738848 0.000000 4 C 4.863059 4.785405 4.509636 0.000000 5 C 4.196395 4.469972 3.452407 1.395646 0.000000 6 C 3.029765 3.619890 2.391289 2.415736 1.399944 7 C 2.658613 3.087269 2.860209 2.802844 2.438785 8 C 3.671282 3.596547 4.110256 2.428960 2.811240 9 C 4.642340 4.399108 4.772830 1.401492 2.423717 10 H 3.591114 4.491108 2.010765 4.072268 2.701446 11 H 5.846089 5.664759 5.404255 1.088397 2.156966 12 H 4.844595 5.193642 3.774950 2.159261 1.088770 13 C 2.749903 3.764624 1.446778 3.792274 2.536022 14 C 1.869992 2.681532 2.641420 4.265833 3.762626 15 H 4.018717 3.803720 4.805391 3.414825 3.899443 16 H 5.520289 5.080270 5.792332 2.159861 3.408275 17 H 3.133652 4.379610 2.067472 4.543209 3.326329 18 H 2.451499 3.587988 2.831631 4.888384 4.187571 19 H 2.475034 2.914003 3.631430 4.842786 4.597416 6 7 8 9 10 6 C 0.000000 7 C 1.410533 0.000000 8 C 2.431297 1.403028 0.000000 9 C 2.790118 2.418932 1.395202 0.000000 10 H 2.193745 3.428000 4.599349 4.843673 0.000000 11 H 3.403368 3.890702 3.411774 2.160522 4.766045 12 H 2.162663 3.425843 3.900007 3.411859 2.486511 13 C 1.494932 2.469147 3.762102 4.266278 1.106332 14 C 2.473045 1.482463 2.524494 3.779788 3.852364 15 H 3.419958 2.164168 1.088211 2.158147 5.548395 16 H 3.879233 3.405481 2.154339 1.089638 5.909243 17 H 2.184637 2.841526 4.203717 4.889001 1.804252 18 H 2.819055 2.172793 3.336829 4.546717 3.805078 19 H 3.425008 2.171810 2.679696 4.057820 4.948110 11 12 13 14 15 11 H 0.000000 12 H 2.488102 0.000000 13 C 4.674437 2.773303 0.000000 14 C 5.349532 4.628463 2.757992 0.000000 15 H 4.308949 4.988209 4.627154 2.761838 0.000000 16 H 2.483405 4.308387 5.351312 4.658930 2.482574 17 H 5.462213 3.571094 1.106056 2.789659 4.950269 18 H 5.967914 4.925678 2.723723 1.101977 3.596269 19 H 5.908937 5.549021 3.856720 1.100379 2.458840 16 17 18 19 16 H 0.000000 17 H 5.969857 0.000000 18 H 5.470611 2.314673 0.000000 19 H 4.748935 3.842731 1.766110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923026 0.8589531 0.7095688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2466869241 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000436 -0.000219 -0.000029 Rot= 1.000000 -0.000009 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.691096418404E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.003422812 0.000424069 0.009225912 2 8 -0.004339303 0.005735966 0.000230340 3 8 0.002168800 0.001312111 -0.001061516 4 6 -0.001541213 0.000374980 0.002082580 5 6 0.000126982 -0.000457957 -0.000257286 6 6 0.001587622 -0.001723508 -0.003415465 7 6 0.001225450 -0.001897521 -0.003547124 8 6 -0.000292310 -0.000838803 -0.000635695 9 6 -0.001878773 0.000346020 0.001987746 10 1 -0.000056585 -0.000093132 -0.000385968 11 1 -0.000230840 0.000104108 0.000364073 12 1 -0.000014649 -0.000016318 0.000057173 13 6 0.000276860 -0.000086222 -0.003260196 14 6 0.000379364 -0.002599373 -0.001259439 15 1 -0.000082180 -0.000055767 -0.000003832 16 1 -0.000290861 0.000113845 0.000364477 17 1 -0.000172232 0.000156013 -0.000271951 18 1 -0.000257601 -0.000490129 0.000126540 19 1 -0.000031343 -0.000308383 -0.000340368 ------------------------------------------------------------------- Cartesian Forces: Max 0.009225912 RMS 0.001998212 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 32 Maximum DWI gradient std dev = 0.003860855 at pt 36 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 = 0.26496 NET REACTION COORDINATE UP TO THIS POINT = 5.04264 # 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 16 0 1.978236 -0.288770 -0.107134 2 8 0 1.696505 -1.293621 -1.120773 3 8 0 1.513941 1.310547 -0.334770 4 6 0 -2.839154 0.148538 -0.700728 5 6 0 -1.940236 1.185718 -0.447078 6 6 0 -0.767199 0.922649 0.269544 7 6 0 -0.519315 -0.367251 0.783837 8 6 0 -1.460952 -1.386805 0.581133 9 6 0 -2.597088 -1.132896 -0.188180 10 1 0 0.193810 2.824182 -0.251583 11 1 0 -3.723596 0.331150 -1.308247 12 1 0 -2.128811 2.182844 -0.841525 13 6 0 0.367424 1.894816 0.323456 14 6 0 0.834818 -0.643393 1.321329 15 1 0 -1.280512 -2.383752 0.978206 16 1 0 -3.296214 -1.940892 -0.401876 17 1 0 0.672999 2.155394 1.354115 18 1 0 1.113435 0.005770 2.167163 19 1 0 0.968722 -1.681029 1.664288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.454841 0.000000 3 O 1.680834 2.726320 0.000000 4 C 4.873483 4.777914 4.520356 0.000000 5 C 4.200488 4.452737 3.458255 1.395756 0.000000 6 C 3.024373 3.593699 2.391497 2.415299 1.399560 7 C 2.652876 3.065218 2.863637 2.802075 2.438417 8 C 3.675242 3.588134 4.118807 2.428969 2.811549 9 C 4.653248 4.396648 4.784607 1.401205 2.423728 10 H 3.591032 4.468768 2.010163 4.069357 2.697579 11 H 5.859852 5.661495 5.416518 1.088423 2.156913 12 H 4.849334 5.176566 3.779860 2.159354 1.088765 13 C 2.747394 3.744113 1.445384 3.792173 2.534134 14 C 1.863778 2.670049 2.649859 4.267779 3.764815 15 H 4.023226 3.802201 4.814635 3.414773 3.899716 16 H 5.534998 5.085569 5.806371 2.159614 3.408285 17 H 3.132544 4.366731 2.067192 4.537077 3.318669 18 H 2.450931 3.583143 2.850003 4.885503 4.189443 19 H 2.468895 2.904535 3.639097 4.841543 4.597623 6 7 8 9 10 6 C 0.000000 7 C 1.410598 0.000000 8 C 2.431452 1.402590 0.000000 9 C 2.789852 2.418299 1.395392 0.000000 10 H 2.193385 3.430143 4.600442 4.842685 0.000000 11 H 3.402878 3.889986 3.411845 2.160324 4.762123 12 H 2.162534 3.425677 3.900307 3.411785 2.480708 13 C 1.495120 2.472894 3.765420 4.268155 1.106586 14 C 2.474913 1.482845 2.524106 3.781034 3.861219 15 H 3.420231 2.164134 1.088176 2.158348 5.550547 16 H 3.878993 3.404912 2.154415 1.089632 5.908365 17 H 2.184061 2.847906 4.206949 4.887228 1.804207 18 H 2.824607 2.172236 3.328997 4.540065 3.826158 19 H 3.426058 2.171511 2.676398 4.055501 4.956609 11 12 13 14 15 11 H 0.000000 12 H 2.487959 0.000000 13 C 4.673751 2.769716 0.000000 14 C 5.351966 4.631269 2.767076 0.000000 15 H 4.308969 4.988470 4.631471 2.760653 0.000000 16 H 2.483211 4.308285 5.353596 4.660296 2.482701 17 H 5.453997 3.559737 1.106135 2.803652 4.955941 18 H 5.964999 4.929910 2.743042 1.102032 3.585306 19 H 5.907849 5.550075 3.866013 1.101018 2.454298 16 17 18 19 16 H 0.000000 17 H 5.968057 0.000000 18 H 5.462092 2.340067 0.000000 19 H 4.746181 3.860285 1.766103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999597 0.8584542 0.7087480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3110987458 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.700279528249E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.003636028 0.000554418 0.007304505 2 8 -0.003449557 0.005361061 -0.000136741 3 8 0.002500257 0.000787644 -0.000473036 4 6 -0.001663356 0.000316829 0.001991899 5 6 0.000045418 -0.000576696 -0.000442774 6 6 0.001232364 -0.001501685 -0.002948137 7 6 0.000754291 -0.001556941 -0.002732975 8 6 -0.000393152 -0.000749553 -0.000733487 9 6 -0.001911590 0.000249454 0.001833790 10 1 -0.000016219 -0.000118052 -0.000369769 11 1 -0.000233208 0.000097382 0.000358853 12 1 0.000000359 -0.000038077 -0.000005797 13 6 0.000343476 -0.000333583 -0.002967692 14 6 -0.000066119 -0.002042135 -0.000586297 15 1 -0.000058723 -0.000061928 -0.000052146 16 1 -0.000272694 0.000099843 0.000337083 17 1 -0.000151384 0.000126395 -0.000254860 18 1 -0.000245647 -0.000382666 0.000116164 19 1 -0.000050548 -0.000231709 -0.000238581 ------------------------------------------------------------------- Cartesian Forces: Max 0.007304505 RMS 0.001715820 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004229731 at pt 36 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 = 0.26534 NET REACTION COORDINATE UP TO THIS POINT = 5.30798 # 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 16 0 1.983434 -0.287958 -0.097477 2 8 0 1.687698 -1.278840 -1.121800 3 8 0 1.521464 1.312347 -0.335346 4 6 0 -2.845712 0.149614 -0.693206 5 6 0 -1.940162 1.183459 -0.449053 6 6 0 -0.762896 0.917157 0.258893 7 6 0 -0.517031 -0.372706 0.774425 8 6 0 -1.462558 -1.389574 0.578388 9 6 0 -2.604480 -1.131997 -0.181383 10 1 0 0.193422 2.818893 -0.268415 11 1 0 -3.735078 0.335485 -1.292521 12 1 0 -2.128571 2.180861 -0.842920 13 6 0 0.368734 1.893217 0.312489 14 6 0 0.834115 -0.650338 1.319484 15 1 0 -1.282903 -2.386714 0.975293 16 1 0 -3.309050 -1.937251 -0.387310 17 1 0 0.666456 2.161072 1.343705 18 1 0 1.103372 -0.008212 2.173610 19 1 0 0.966336 -1.690977 1.655326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455522 0.000000 3 O 1.682550 2.713005 0.000000 4 C 4.885387 4.772419 4.533457 0.000000 5 C 4.205149 4.435863 3.465890 1.395875 0.000000 6 C 3.020204 3.568492 2.393240 2.415313 1.399307 7 C 2.649475 3.045911 2.868180 2.801698 2.438002 8 C 3.680382 3.581482 4.127914 2.428820 2.811448 9 C 4.665661 4.396446 4.798118 1.400958 2.423696 10 H 3.589691 4.444383 2.009441 4.067164 2.694337 11 H 5.875219 5.660539 5.431545 1.088439 2.156901 12 H 4.853796 5.158606 3.786119 2.159321 1.088778 13 C 2.744604 3.722741 1.444259 3.792655 2.532727 14 C 1.860116 2.661482 2.657639 4.269890 3.766583 15 H 4.027974 3.801270 4.823412 3.414560 3.899601 16 H 5.551087 5.093179 5.822067 2.159459 3.408299 17 H 3.131962 4.353694 2.066539 4.531036 3.311218 18 H 2.451654 3.579897 2.865927 4.882499 4.190649 19 H 2.464807 2.898733 3.645669 4.840979 4.597665 6 7 8 9 10 6 C 0.000000 7 C 1.410663 0.000000 8 C 2.431587 1.402310 0.000000 9 C 2.790037 2.418167 1.395558 0.000000 10 H 2.192988 3.431991 4.601145 4.842040 0.000000 11 H 3.402807 3.889683 3.411815 2.160182 4.759120 12 H 2.162407 3.425430 3.900217 3.411619 2.475639 13 C 1.495377 2.476363 3.768428 4.270343 1.106824 14 C 2.476356 1.483160 2.523965 3.782662 3.868782 15 H 3.420410 2.164055 1.088162 2.158420 5.551998 16 H 3.879192 3.404820 2.154543 1.089615 5.907821 17 H 2.183389 2.853901 4.210166 4.885613 1.804278 18 H 2.829383 2.171700 3.322182 4.533988 3.844999 19 H 3.426753 2.171221 2.673979 4.054218 4.963577 11 12 13 14 15 11 H 0.000000 12 H 2.487654 0.000000 13 C 4.673742 2.766630 0.000000 14 C 5.354619 4.633485 2.774940 0.000000 15 H 4.308887 4.988365 4.635194 2.759571 0.000000 16 H 2.483191 4.308127 5.356146 4.662093 2.482736 17 H 5.445729 3.548788 1.106251 2.816509 4.961662 18 H 5.961778 4.933249 2.760235 1.101979 3.575967 19 H 5.907592 5.550748 3.873860 1.101455 2.450627 16 17 18 19 16 H 0.000000 17 H 5.966349 0.000000 18 H 5.454262 2.363352 0.000000 19 H 4.744675 3.876251 1.766096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080165 0.8572653 0.7076654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3492297746 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000494 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.708313935079E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.003422658 0.000424856 0.005950215 2 8 -0.002603032 0.004921790 -0.000424395 3 8 0.002623257 0.000503312 0.000071412 4 6 -0.001686525 0.000280061 0.001887347 5 6 -0.000015996 -0.000632081 -0.000558046 6 6 0.000962777 -0.001326059 -0.002593119 7 6 0.000445451 -0.001299907 -0.002172477 8 6 -0.000467562 -0.000653120 -0.000700923 9 6 -0.001864901 0.000198319 0.001703392 10 1 0.000007395 -0.000131774 -0.000349148 11 1 -0.000224114 0.000090618 0.000345775 12 1 0.000009737 -0.000051584 -0.000048280 13 6 0.000343252 -0.000455171 -0.002687960 14 6 -0.000241454 -0.001551153 -0.000344467 15 1 -0.000047945 -0.000060724 -0.000071503 16 1 -0.000249376 0.000087466 0.000308436 17 1 -0.000145698 0.000109002 -0.000238332 18 1 -0.000218283 -0.000283732 0.000088370 19 1 -0.000049642 -0.000170120 -0.000166298 ------------------------------------------------------------------- Cartesian Forces: Max 0.005950215 RMS 0.001494465 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004559611 at pt 36 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 = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 5.57348 # 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 16 0 1.988820 -0.287337 -0.088491 2 8 0 1.680367 -1.263633 -1.123796 3 8 0 1.530149 1.313697 -0.334325 4 6 0 -2.853068 0.150677 -0.685195 5 6 0 -1.940302 1.180798 -0.451663 6 6 0 -0.759059 0.911660 0.248192 7 6 0 -0.515527 -0.377887 0.765780 8 6 0 -1.464627 -1.392280 0.575604 9 6 0 -2.612522 -1.131147 -0.174192 10 1 0 0.193818 2.812579 -0.286417 11 1 0 -3.747602 0.339997 -1.275691 12 1 0 -2.127946 2.178110 -0.846194 13 6 0 0.370082 1.891102 0.301263 14 6 0 0.832835 -0.656300 1.318058 15 1 0 -1.285236 -2.389829 0.971590 16 1 0 -3.322390 -1.933699 -0.372212 17 1 0 0.659127 2.166914 1.333013 18 1 0 1.093311 -0.019733 2.178977 19 1 0 0.963811 -1.699215 1.648302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456075 0.000000 3 O 1.683486 2.699715 0.000000 4 C 4.898141 4.769137 4.548441 0.000000 5 C 4.210144 4.419983 3.474976 1.396004 0.000000 6 C 3.016917 3.544721 2.396129 2.415611 1.399131 7 C 2.647589 3.029355 2.873409 2.801572 2.437550 8 C 3.686220 3.577079 4.137508 2.428600 2.811099 9 C 4.678858 4.398658 4.812965 1.400734 2.423625 10 H 3.587574 4.418884 2.008662 4.065496 2.691557 11 H 5.891480 5.661939 5.448754 1.088449 2.156920 12 H 4.858015 5.140613 3.793531 2.159214 1.088804 13 C 2.741864 3.701350 1.443303 3.793530 2.531660 14 C 1.857637 2.655149 2.664115 4.272015 3.767908 15 H 4.032826 3.801810 4.831968 3.414264 3.899249 16 H 5.567760 5.103081 5.839019 2.159361 3.408309 17 H 3.132428 4.341370 2.065593 4.524808 3.303714 18 H 2.452542 3.577741 2.878464 4.879183 4.190985 19 H 2.461806 2.896154 3.650916 4.841061 4.597630 6 7 8 9 10 6 C 0.000000 7 C 1.410722 0.000000 8 C 2.431700 1.402124 0.000000 9 C 2.790483 2.418334 1.395725 0.000000 10 H 2.192549 3.433563 4.601560 4.841602 0.000000 11 H 3.403000 3.889637 3.411753 2.160086 4.756797 12 H 2.162273 3.425124 3.899895 3.411389 2.471131 13 C 1.495688 2.479594 3.771209 4.272701 1.107049 14 C 2.477345 1.483444 2.524131 3.784545 3.875023 15 H 3.420525 2.163959 1.088159 2.158423 5.552947 16 H 3.879643 3.405004 2.154709 1.089593 5.907472 17 H 2.182602 2.859646 4.213296 4.883908 1.804425 18 H 2.833143 2.171120 3.316284 4.528339 3.861249 19 H 3.427135 2.170989 2.672490 4.053930 4.969135 11 12 13 14 15 11 H 0.000000 12 H 2.487250 0.000000 13 C 4.674188 2.763906 0.000000 14 C 5.357290 4.635093 2.781595 0.000000 15 H 4.308767 4.988042 4.638511 2.758874 0.000000 16 H 2.483299 4.307937 5.358826 4.664188 2.482711 17 H 5.437116 3.537915 1.106403 2.828592 4.967401 18 H 5.958069 4.935450 2.774916 1.101929 3.568280 19 H 5.908091 5.551136 3.880387 1.101765 2.448080 16 17 18 19 16 H 0.000000 17 H 5.964502 0.000000 18 H 5.447040 2.384448 0.000000 19 H 4.744362 3.890911 1.766082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8163528 0.8555539 0.7063596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3667782392 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000506 -0.000202 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.715413457476E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.003060319 0.000211199 0.004898059 2 8 -0.001845841 0.004441183 -0.000638935 3 8 0.002600750 0.000362375 0.000550446 4 6 -0.001632164 0.000251121 0.001762549 5 6 -0.000070056 -0.000638774 -0.000621446 6 6 0.000757119 -0.001171898 -0.002320440 7 6 0.000250147 -0.001096310 -0.001798353 8 6 -0.000514242 -0.000554367 -0.000597748 9 6 -0.001767868 0.000173736 0.001601354 10 1 0.000020827 -0.000137722 -0.000326689 11 1 -0.000207450 0.000082412 0.000326278 12 1 0.000012241 -0.000058608 -0.000072765 13 6 0.000297388 -0.000482282 -0.002424381 14 6 -0.000308882 -0.001176536 -0.000273378 15 1 -0.000044476 -0.000053957 -0.000070086 16 1 -0.000225513 0.000078185 0.000284566 17 1 -0.000147792 0.000099884 -0.000224055 18 1 -0.000189212 -0.000204659 0.000059623 19 1 -0.000045295 -0.000124983 -0.000114599 ------------------------------------------------------------------- Cartesian Forces: Max 0.004898059 RMS 0.001308784 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005029257 at pt 36 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 5.83904 # 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 16 0 1.994175 -0.287032 -0.080141 2 8 0 1.674715 -1.248328 -1.126705 3 8 0 1.539686 1.314833 -0.331560 4 6 0 -2.860961 0.151717 -0.676844 5 6 0 -1.940684 1.177873 -0.454809 6 6 0 -0.755640 0.906200 0.237348 7 6 0 -0.514595 -0.382801 0.757585 8 6 0 -1.467128 -1.394839 0.573071 9 6 0 -2.621029 -1.130280 -0.166545 10 1 0 0.194746 2.805492 -0.305461 11 1 0 -3.760762 0.344548 -1.258139 12 1 0 -2.127209 2.174807 -0.850909 13 6 0 0.371283 1.888739 0.289878 14 6 0 0.831200 -0.661446 1.316648 15 1 0 -1.287758 -2.392847 0.967905 16 1 0 -3.336070 -1.930159 -0.356473 17 1 0 0.650681 2.173217 1.322126 18 1 0 1.083473 -0.029035 2.183050 19 1 0 0.961202 -1.705998 1.642829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456517 0.000000 3 O 1.683966 2.687058 0.000000 4 C 4.911303 4.768108 4.564839 0.000000 5 C 4.215381 4.405565 3.485244 1.396139 0.000000 6 C 3.014313 3.522677 2.399824 2.416065 1.399006 7 C 2.646674 3.015422 2.878935 2.801558 2.437074 8 C 3.692498 3.575176 4.147482 2.428352 2.810630 9 C 4.692402 4.403324 4.828804 1.400531 2.423537 10 H 3.585027 4.392973 2.007887 4.064208 2.689147 11 H 5.908120 5.665593 5.467610 1.088453 2.156955 12 H 4.862154 5.123333 3.802025 2.159070 1.088836 13 C 2.739465 3.680602 1.442470 3.794627 2.530826 14 C 1.855725 2.650646 2.669123 4.274026 3.768885 15 H 4.037814 3.804414 4.840448 3.413939 3.898778 16 H 5.584598 5.115283 5.856926 2.159300 3.408319 17 H 3.134350 4.330403 2.064420 4.518182 3.295964 18 H 2.453155 3.576412 2.887451 4.875471 4.190519 19 H 2.459496 2.896357 3.654897 4.841582 4.597579 6 7 8 9 10 6 C 0.000000 7 C 1.410770 0.000000 8 C 2.431812 1.401993 0.000000 9 C 2.791067 2.418636 1.395891 0.000000 10 H 2.192073 3.434886 4.601785 4.841300 0.000000 11 H 3.403336 3.889701 3.411679 2.160020 4.754986 12 H 2.162144 3.424782 3.899462 3.411130 2.467134 13 C 1.496026 2.482624 3.773836 4.275128 1.107263 14 C 2.477996 1.483698 2.524497 3.786496 3.880203 15 H 3.420611 2.163862 1.088158 2.158395 5.553558 16 H 3.880229 3.405314 2.154893 1.089571 5.907255 17 H 2.181700 2.865276 4.216304 4.881938 1.804629 18 H 2.835975 2.170466 3.311044 4.522905 3.875186 19 H 3.427317 2.170826 2.671701 4.054339 4.973613 11 12 13 14 15 11 H 0.000000 12 H 2.486802 0.000000 13 C 4.674899 2.761465 0.000000 14 C 5.359820 4.636251 2.787333 0.000000 15 H 4.308637 4.987607 4.641564 2.758506 0.000000 16 H 2.483477 4.307732 5.361550 4.666381 2.482668 17 H 5.427949 3.526862 1.106584 2.840411 4.973124 18 H 5.953819 4.936629 2.787323 1.101924 3.561870 19 H 5.909086 5.551365 3.885950 1.101990 2.446447 16 17 18 19 16 H 0.000000 17 H 5.962346 0.000000 18 H 5.440203 2.403833 0.000000 19 H 4.744892 3.904815 1.766067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247924 0.8534414 0.7048565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3659229946 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.721722146665E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.002673319 0.000012021 0.004028316 2 8 -0.001197721 0.003947303 -0.000782396 3 8 0.002486069 0.000297048 0.000953889 4 6 -0.001528893 0.000223940 0.001619784 5 6 -0.000118018 -0.000615955 -0.000648746 6 6 0.000597288 -0.001031277 -0.002099276 7 6 0.000126988 -0.000927051 -0.001538831 8 6 -0.000540595 -0.000455448 -0.000464407 9 6 -0.001646959 0.000163513 0.001519704 10 1 0.000029016 -0.000139433 -0.000303747 11 1 -0.000186727 0.000073127 0.000301659 12 1 0.000010058 -0.000061091 -0.000084689 13 6 0.000231652 -0.000454982 -0.002181405 14 6 -0.000331527 -0.000912951 -0.000270690 15 1 -0.000044428 -0.000044411 -0.000057023 16 1 -0.000202712 0.000071792 0.000265640 17 1 -0.000152394 0.000094996 -0.000212924 18 1 -0.000162453 -0.000147464 0.000035245 19 1 -0.000041964 -0.000093676 -0.000080103 ------------------------------------------------------------------- Cartesian Forces: Max 0.004028316 RMS 0.001150131 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005786084 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 6.10463 # 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 16 0 1.999393 -0.287052 -0.072445 2 8 0 1.670833 -1.233205 -1.130418 3 8 0 1.549813 1.315898 -0.326982 4 6 0 -2.869170 0.152719 -0.668316 5 6 0 -1.941328 1.174786 -0.458405 6 6 0 -0.752602 0.900827 0.226327 7 6 0 -0.514090 -0.387439 0.749642 8 6 0 -1.470038 -1.397173 0.570996 9 6 0 -2.629866 -1.129346 -0.158393 10 1 0 0.196061 2.797806 -0.325454 11 1 0 -3.774203 0.349007 -1.240257 12 1 0 -2.126571 2.171119 -0.856704 13 6 0 0.372213 1.886320 0.278403 14 6 0 0.829322 -0.666013 1.315022 15 1 0 -1.290633 -2.395569 0.964830 16 1 0 -3.349998 -1.926564 -0.339973 17 1 0 0.640951 2.180181 1.311070 18 1 0 1.073981 -0.036616 2.185851 19 1 0 0.958459 -1.711708 1.638420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456867 0.000000 3 O 1.684150 2.675459 0.000000 4 C 4.924568 4.769271 4.582238 0.000000 5 C 4.220808 4.392917 3.496462 1.396272 0.000000 6 C 3.012275 3.502554 2.404069 2.416591 1.398921 7 C 2.646413 3.003969 2.884470 2.801567 2.436582 8 C 3.699100 3.575859 4.157718 2.428092 2.810117 9 C 4.706048 4.410400 4.845344 1.400349 2.423451 10 H 3.582230 4.367146 2.007161 4.063211 2.687062 11 H 5.924759 5.671320 5.487631 1.088453 2.156997 12 H 4.866338 5.107310 3.811536 2.158908 1.088870 13 C 2.737582 3.660959 1.441739 3.795816 2.530146 14 C 1.854115 2.647644 2.672687 4.275838 3.769626 15 H 4.043026 3.809388 4.848907 3.413607 3.898260 16 H 5.601388 5.129745 5.875531 2.159264 3.408335 17 H 3.137948 4.321195 2.063063 4.511045 3.287861 18 H 2.453367 3.575709 2.893102 4.871401 4.189471 19 H 2.457692 2.898777 3.657718 4.842299 4.597531 6 7 8 9 10 6 C 0.000000 7 C 1.410807 0.000000 8 C 2.431937 1.401897 0.000000 9 C 2.791726 2.418980 1.396045 0.000000 10 H 2.191564 3.435976 4.601887 4.841105 0.000000 11 H 3.403740 3.889780 3.411592 2.159968 4.753575 12 H 2.162034 3.424422 3.898984 3.410867 2.463652 13 C 1.496369 2.485474 3.776352 4.277560 1.107466 14 C 2.478453 1.483918 2.524921 3.788352 3.884614 15 H 3.420685 2.163772 1.088156 2.158355 5.553939 16 H 3.880889 3.405663 2.155079 1.089549 5.907149 17 H 2.180689 2.870888 4.219177 4.879605 1.804883 18 H 2.838122 2.169733 3.306192 4.517524 3.887331 19 H 3.427401 2.170718 2.671316 4.055091 4.977326 11 12 13 14 15 11 H 0.000000 12 H 2.486342 0.000000 13 C 4.675728 2.759258 0.000000 14 C 5.362104 4.637134 2.792477 0.000000 15 H 4.308506 4.987125 4.644439 2.758297 0.000000 16 H 2.483683 4.307527 5.364264 4.668480 2.482632 17 H 5.418123 3.515467 1.106786 2.852423 4.978794 18 H 5.949101 4.937081 2.797948 1.101972 3.556255 19 H 5.910281 5.551523 3.890904 1.102153 2.445364 16 17 18 19 16 H 0.000000 17 H 5.959779 0.000000 18 H 5.433532 2.422177 0.000000 19 H 4.745841 3.918516 1.766058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331818 0.8510168 0.7031771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3478028359 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000540 -0.000145 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.727353421240E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.002313998 -0.000132300 0.003292763 2 8 -0.000663580 0.003464708 -0.000861824 3 8 0.002316591 0.000269550 0.001274927 4 6 -0.001400743 0.000197747 0.001465859 5 6 -0.000156861 -0.000578853 -0.000652331 6 6 0.000471013 -0.000903634 -0.001906466 7 6 0.000047219 -0.000783783 -0.001344158 8 6 -0.000554181 -0.000359908 -0.000324799 9 6 -0.001519395 0.000161198 0.001448573 10 1 0.000034587 -0.000139327 -0.000280763 11 1 -0.000164764 0.000063679 0.000273573 12 1 0.000005925 -0.000060765 -0.000089025 13 6 0.000164137 -0.000403224 -0.001961115 14 6 -0.000332163 -0.000737711 -0.000297409 15 1 -0.000045728 -0.000034106 -0.000039080 16 1 -0.000181479 0.000067577 0.000249915 17 1 -0.000156208 0.000091560 -0.000205050 18 1 -0.000138588 -0.000109385 0.000016247 19 1 -0.000039781 -0.000073023 -0.000059836 ------------------------------------------------------------------- Cartesian Forces: Max 0.003464708 RMS 0.001014716 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006850982 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.37024 # 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 16 0 2.004432 -0.287344 -0.065433 2 8 0 1.668717 -1.218489 -1.134788 3 8 0 1.560298 1.316980 -0.320617 4 6 0 -2.877518 0.153669 -0.659770 5 6 0 -1.942227 1.171603 -0.462384 6 6 0 -0.749922 0.895578 0.215164 7 6 0 -0.513916 -0.391794 0.741863 8 6 0 -1.473350 -1.399218 0.569523 9 6 0 -2.638940 -1.128307 -0.149724 10 1 0 0.197679 2.789628 -0.346300 11 1 0 -3.787626 0.353282 -1.222426 12 1 0 -2.126141 2.167160 -0.863321 13 6 0 0.372809 1.883963 0.266895 14 6 0 0.827276 -0.670237 1.313026 15 1 0 -1.293971 -2.397853 0.962754 16 1 0 -3.364102 -1.922853 -0.322658 17 1 0 0.629921 2.187903 1.299838 18 1 0 1.064933 -0.043052 2.187504 19 1 0 0.955545 -1.716744 1.634543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457139 0.000000 3 O 1.684110 2.665188 0.000000 4 C 4.937729 4.772495 4.600275 0.000000 5 C 4.226371 4.382189 3.508406 1.396396 0.000000 6 C 3.010731 3.484460 2.408683 2.417148 1.398875 7 C 2.646642 2.994850 2.889833 2.801557 2.436082 8 C 3.705995 3.579095 4.168105 2.427819 2.809590 9 C 4.719664 4.419772 4.862328 1.400189 2.423376 10 H 3.579246 4.341736 2.006511 4.062435 2.685270 11 H 5.941126 5.678893 5.508382 1.088451 2.157038 12 H 4.870610 5.092864 3.821932 2.158738 1.088903 13 C 2.736276 3.642705 1.441101 3.797006 2.529564 14 C 1.852688 2.645825 2.674910 4.277411 3.770226 15 H 4.048566 3.816818 4.857353 3.413279 3.897727 16 H 5.618026 5.146353 5.894594 2.159248 3.408359 17 H 3.143262 4.313932 2.061549 4.503366 3.279365 18 H 2.453174 3.575447 2.895815 4.867092 4.188114 19 H 2.456271 2.902768 3.659488 4.843004 4.597470 6 7 8 9 10 6 C 0.000000 7 C 1.410828 0.000000 8 C 2.432079 1.401827 0.000000 9 C 2.792426 2.419320 1.396176 0.000000 10 H 2.191030 3.436846 4.601902 4.840998 0.000000 11 H 3.404174 3.889827 3.411482 2.159925 4.752477 12 H 2.161951 3.424052 3.898491 3.410615 2.460673 13 C 1.496698 2.488161 3.778778 4.279950 1.107658 14 C 2.478837 1.484100 2.525291 3.790003 3.888499 15 H 3.420756 2.163690 1.088155 2.158309 5.554152 16 H 3.881591 3.406011 2.155255 1.089527 5.907141 17 H 2.179584 2.876549 4.221913 4.876877 1.805181 18 H 2.839867 2.168931 3.301504 4.512104 3.898252 19 H 3.427459 2.170641 2.671071 4.055883 4.980511 11 12 13 14 15 11 H 0.000000 12 H 2.485890 0.000000 13 C 4.676568 2.757234 0.000000 14 C 5.364088 4.637886 2.797297 0.000000 15 H 4.308373 4.986623 4.647185 2.758086 0.000000 16 H 2.483897 4.307328 5.366929 4.670349 2.482610 17 H 5.407622 3.503650 1.107004 2.864976 4.984391 18 H 5.944076 4.937157 2.807341 1.102068 3.550990 19 H 5.911426 5.551651 3.895528 1.102271 2.444490 16 17 18 19 16 H 0.000000 17 H 5.956764 0.000000 18 H 5.426870 2.440153 0.000000 19 H 4.746838 3.932471 1.766062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8414072 0.8483484 0.7013427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3134885598 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.732402281113E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.002001563 -0.000214886 0.002671832 2 8 -0.000239010 0.003012674 -0.000889429 3 8 0.002116034 0.000259982 0.001510494 4 6 -0.001263849 0.000173907 0.001308683 5 6 -0.000183713 -0.000536870 -0.000640920 6 6 0.000370883 -0.000790651 -0.001728897 7 6 -0.000006656 -0.000663596 -0.001185777 8 6 -0.000560035 -0.000271807 -0.000192479 9 6 -0.001394633 0.000163476 0.001380511 10 1 0.000038687 -0.000138650 -0.000257799 11 1 -0.000143460 0.000054901 0.000243824 12 1 0.000001845 -0.000058923 -0.000089160 13 6 0.000104868 -0.000345376 -0.001763339 14 6 -0.000320084 -0.000626677 -0.000335020 15 1 -0.000047419 -0.000024227 -0.000020413 16 1 -0.000162002 0.000064914 0.000235717 17 1 -0.000157507 0.000087981 -0.000199907 18 1 -0.000117511 -0.000085985 0.000002331 19 1 -0.000038002 -0.000060188 -0.000050251 ------------------------------------------------------------------- Cartesian Forces: Max 0.003012674 RMS 0.000899658 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008205120 at pt 72 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 6.63586 # 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 16 0 2.009284 -0.287820 -0.059112 2 8 0 1.668290 -1.204337 -1.139659 3 8 0 1.570930 1.318123 -0.312588 4 6 0 -2.885866 0.154567 -0.651350 5 6 0 -1.943347 1.168366 -0.466685 6 6 0 -0.747572 0.890470 0.203936 7 6 0 -0.514013 -0.395874 0.734233 8 6 0 -1.477062 -1.400931 0.568741 9 6 0 -2.648181 -1.127129 -0.140561 10 1 0 0.199542 2.781025 -0.367873 11 1 0 -3.800796 0.357327 -1.204980 12 1 0 -2.125929 2.163004 -0.870587 13 6 0 0.373050 1.881726 0.255398 14 6 0 0.825126 -0.674328 1.310566 15 1 0 -1.297848 -2.399622 0.961902 16 1 0 -3.378323 -1.918977 -0.304554 17 1 0 0.617691 2.196393 1.288402 18 1 0 1.056404 -0.048900 2.188175 19 1 0 0.952459 -1.721466 1.630697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457347 0.000000 3 O 1.683882 2.656375 0.000000 4 C 4.950651 4.777594 4.618621 0.000000 5 C 4.232007 4.373389 3.520840 1.396507 0.000000 6 C 3.009621 3.468408 2.413532 2.417720 1.398870 7 C 2.647282 2.987898 2.894928 2.801520 2.435579 8 C 3.713196 3.584763 4.178547 2.427534 2.809059 9 C 4.733187 4.431263 4.879524 1.400051 2.423313 10 H 3.576075 4.316942 2.005952 4.061820 2.683729 11 H 5.957035 5.688055 5.529461 1.088446 2.157077 12 H 4.874938 5.080107 3.833008 2.158562 1.088935 13 C 2.735527 3.625964 1.440547 3.798131 2.529027 14 C 1.851388 2.644890 2.675951 4.278743 3.770753 15 H 4.054541 3.826649 4.865783 3.412955 3.897187 16 H 5.634468 5.164922 5.913882 2.159251 3.408391 17 H 3.150181 4.308620 2.059901 4.495176 3.270487 18 H 2.452623 3.575460 2.896084 4.862693 4.186707 19 H 2.455133 2.907699 3.660324 4.843550 4.597372 6 7 8 9 10 6 C 0.000000 7 C 1.410831 0.000000 8 C 2.432233 1.401782 0.000000 9 C 2.793153 2.419644 1.396280 0.000000 10 H 2.190476 3.437511 4.601847 4.840957 0.000000 11 H 3.404624 3.889833 3.411348 2.159888 4.751607 12 H 2.161900 3.423679 3.897990 3.410376 2.458146 13 C 1.497007 2.490707 3.781128 4.282269 1.107840 14 C 2.479234 1.484247 2.525535 3.791393 3.892040 15 H 3.420822 2.163617 1.088153 2.158254 5.554240 16 H 3.882320 3.406347 2.155414 1.089506 5.907211 17 H 2.178404 2.882309 4.224529 4.873773 1.805516 18 H 2.841469 2.168074 3.296817 4.506610 3.908461 19 H 3.427530 2.170572 2.670780 4.056501 4.983331 11 12 13 14 15 11 H 0.000000 12 H 2.485452 0.000000 13 C 4.677338 2.755332 0.000000 14 C 5.365765 4.638599 2.801992 0.000000 15 H 4.308235 4.986110 4.649837 2.757758 0.000000 16 H 2.484111 4.307141 5.369515 4.671911 2.482601 17 H 5.396494 3.491389 1.107232 2.878291 4.989915 18 H 5.938932 4.937183 2.816010 1.102200 3.545721 19 H 5.912349 5.551757 3.900020 1.102360 2.443576 16 17 18 19 16 H 0.000000 17 H 5.953311 0.000000 18 H 5.420119 2.458333 0.000000 19 H 4.747618 3.947006 1.766087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493936 0.8454916 0.6993770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2643242013 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.736948481949E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.001738551 -0.000244947 0.002155117 2 8 0.000086446 0.002604771 -0.000879226 3 8 0.001899620 0.000257161 0.001662485 4 6 -0.001127872 0.000153697 0.001155158 5 6 -0.000197484 -0.000494906 -0.000620074 6 6 0.000292223 -0.000693348 -0.001561168 7 6 -0.000044479 -0.000565166 -0.001049111 8 6 -0.000560306 -0.000194237 -0.000074785 9 6 -0.001276986 0.000168662 0.001311237 10 1 0.000041762 -0.000137813 -0.000234892 11 1 -0.000123832 0.000047298 0.000214082 12 1 -0.000001140 -0.000056363 -0.000087055 13 6 0.000058028 -0.000291328 -0.001586537 14 6 -0.000300341 -0.000559297 -0.000372461 15 1 -0.000049044 -0.000015356 -0.000003310 16 1 -0.000144343 0.000063327 0.000221994 17 1 -0.000155641 0.000083469 -0.000196581 18 1 -0.000099115 -0.000072845 -0.000007224 19 1 -0.000036047 -0.000052780 -0.000047647 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604771 RMS 0.000801927 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009819673 at pt 72 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 6.90150 # 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 16 0 2.013964 -0.288390 -0.053459 2 8 0 1.669425 -1.190825 -1.144891 3 8 0 1.581516 1.319346 -0.303095 4 6 0 -2.894107 0.155425 -0.643170 5 6 0 -1.944630 1.165096 -0.471260 6 6 0 -0.745520 0.885499 0.192738 7 6 0 -0.514341 -0.399708 0.726772 8 6 0 -1.481172 -1.402295 0.568691 9 6 0 -2.657540 -1.125782 -0.130953 10 1 0 0.201608 2.772035 -0.390029 11 1 0 -3.813537 0.361139 -1.188178 12 1 0 -2.125877 2.158698 -0.878384 13 6 0 0.372951 1.879621 0.243949 14 6 0 0.822922 -0.678454 1.307600 15 1 0 -1.302314 -2.400846 0.962369 16 1 0 -3.392614 -1.914886 -0.285739 17 1 0 0.604441 2.205592 1.276727 18 1 0 1.048433 -0.054630 2.188046 19 1 0 0.949232 -1.726170 1.626483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457505 0.000000 3 O 1.683492 2.649020 0.000000 4 C 4.963254 4.784342 4.636979 0.000000 5 C 4.237646 4.366409 3.533522 1.396602 0.000000 6 C 3.008884 3.454320 2.418506 2.418301 1.398904 7 C 2.648297 2.982921 2.899723 2.801464 2.435081 8 C 3.720730 3.592679 4.188962 2.427238 2.808520 9 C 4.746597 4.444651 4.896722 1.399936 2.423256 10 H 3.572690 4.292850 2.005495 4.061303 2.682385 11 H 5.972374 5.698538 5.550508 1.088441 2.157112 12 H 4.879245 5.068989 3.844508 2.158381 1.088966 13 C 2.735260 3.610728 1.440068 3.799144 2.528487 14 C 1.850193 2.644579 2.676006 4.279855 3.771255 15 H 4.061044 3.838740 4.874188 3.412635 3.896640 16 H 5.650711 5.185233 5.933173 2.159272 3.408426 17 H 3.158496 4.305121 2.058141 4.486539 3.261266 18 H 2.451783 3.575617 2.894438 4.858347 4.185459 19 H 2.454195 2.913036 3.660358 4.843860 4.597214 6 7 8 9 10 6 C 0.000000 7 C 1.410813 0.000000 8 C 2.432391 1.401760 0.000000 9 C 2.793895 2.419954 1.396353 0.000000 10 H 2.189905 3.437991 4.601730 4.840952 0.000000 11 H 3.405086 3.889809 3.411189 2.159858 4.750879 12 H 2.161880 3.423305 3.897479 3.410150 2.455984 13 C 1.497289 2.493139 3.783411 4.284492 1.108011 14 C 2.479693 1.484363 2.525625 3.792513 3.895362 15 H 3.420879 2.163552 1.088153 2.158189 5.554229 16 H 3.883067 3.406670 2.155554 1.089486 5.907329 17 H 2.177170 2.888202 4.227049 4.870332 1.805882 18 H 2.843126 2.167179 3.292023 4.501040 3.918369 19 H 3.427626 2.170490 2.670334 4.056827 4.985891 11 12 13 14 15 11 H 0.000000 12 H 2.485032 0.000000 13 C 4.677975 2.753481 0.000000 14 C 5.367161 4.639329 2.806701 0.000000 15 H 4.308092 4.985586 4.652422 2.757253 0.000000 16 H 2.484324 4.306964 5.371995 4.673140 2.482597 17 H 5.384821 3.478698 1.107464 2.892474 4.995378 18 H 5.933844 4.937415 2.824379 1.102360 3.540201 19 H 5.912964 5.551833 3.904513 1.102429 2.442477 16 17 18 19 16 H 0.000000 17 H 5.949462 0.000000 18 H 5.413231 2.477142 0.000000 19 H 4.748035 3.962317 1.766137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571012 0.8424934 0.6973064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2020170471 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.741057311526E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.001519455 -0.000237577 0.001733440 2 8 0.000326542 0.002248346 -0.000844197 3 8 0.001678011 0.000254590 0.001737826 4 6 -0.000998043 0.000137736 0.001010333 5 6 -0.000199331 -0.000455075 -0.000593186 6 6 0.000231391 -0.000611447 -0.001402031 7 6 -0.000071453 -0.000486369 -0.000927272 8 6 -0.000555569 -0.000128742 0.000024608 9 6 -0.001167563 0.000175433 0.001239084 10 1 0.000043988 -0.000136760 -0.000212194 11 1 -0.000106276 0.000041030 0.000185645 12 1 -0.000002733 -0.000053539 -0.000083735 13 6 0.000024322 -0.000245474 -0.001428527 14 6 -0.000276360 -0.000519534 -0.000402901 15 1 -0.000050318 -0.000007738 0.000011142 16 1 -0.000128409 0.000062465 0.000208255 17 1 -0.000150653 0.000077785 -0.000194078 18 1 -0.000083306 -0.000066298 -0.000013292 19 1 -0.000033696 -0.000048830 -0.000048922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002248346 RMS 0.000718340 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011655805 at pt 72 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.16717 # 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 16 0 2.018494 -0.288971 -0.048419 2 8 0 1.671961 -1.177953 -1.150367 3 8 0 1.591888 1.320645 -0.292386 4 6 0 -2.902164 0.156263 -0.635311 5 6 0 -1.946009 1.161805 -0.476065 6 6 0 -0.743726 0.880644 0.181658 7 6 0 -0.514868 -0.403343 0.719511 8 6 0 -1.485671 -1.403314 0.569375 9 6 0 -2.666978 -1.124238 -0.120959 10 1 0 0.203844 2.762682 -0.412618 11 1 0 -3.825732 0.364748 -1.172197 12 1 0 -2.125896 2.154272 -0.886629 13 6 0 0.372549 1.877631 0.232570 14 6 0 0.820706 -0.682745 1.304126 15 1 0 -1.307393 -2.401533 0.964161 16 1 0 -3.406940 -1.910534 -0.266320 17 1 0 0.590390 2.215396 1.264777 18 1 0 1.041027 -0.060607 2.187298 19 1 0 0.945913 -1.731078 1.621617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457622 0.000000 3 O 1.682967 2.643016 0.000000 4 C 4.975495 4.792497 4.655092 0.000000 5 C 4.243220 4.361061 3.546220 1.396677 0.000000 6 C 3.008454 3.442042 2.423512 2.418888 1.398976 7 C 2.649665 2.979712 2.904219 2.801407 2.434595 8 C 3.728619 3.602629 4.199280 2.426932 2.807970 9 C 4.759893 4.459704 4.913733 1.399840 2.423199 10 H 3.569060 4.269455 2.005142 4.060825 2.681175 11 H 5.987086 5.710081 5.571212 1.088435 2.157141 12 H 4.883441 5.059347 3.856160 2.158192 1.088996 13 C 2.735371 3.596884 1.439653 3.800009 2.527900 14 C 1.849089 2.644693 2.675284 4.280784 3.771758 15 H 4.068140 3.852911 4.882555 3.412319 3.896083 16 H 5.666770 5.207058 5.952267 2.159306 3.408458 17 H 3.167936 4.303200 2.056292 4.477533 3.251754 18 H 2.450719 3.575828 2.891390 4.854164 4.184517 19 H 2.453390 2.918388 3.659741 4.843911 4.596984 6 7 8 9 10 6 C 0.000000 7 C 1.410774 0.000000 8 C 2.432544 1.401764 0.000000 9 C 2.794643 2.420259 1.396399 0.000000 10 H 2.189320 3.438311 4.601554 4.840954 0.000000 11 H 3.405559 3.889774 3.411011 2.159836 4.750214 12 H 2.161888 3.422936 3.896954 3.409934 2.454086 13 C 1.497546 2.495488 3.785633 4.286598 1.108172 14 C 2.480236 1.484453 2.525561 3.793379 3.898551 15 H 3.420924 2.163496 1.088155 2.158110 5.554141 16 H 3.883822 3.406988 2.155675 1.089466 5.907463 17 H 2.175909 2.894254 4.229501 4.866608 1.806266 18 H 2.844977 2.166259 3.287057 4.495405 3.928283 19 H 3.427748 2.170383 2.669690 4.056822 4.988253 11 12 13 14 15 11 H 0.000000 12 H 2.484630 0.000000 13 C 4.678434 2.751611 0.000000 14 C 5.368315 4.640101 2.811513 0.000000 15 H 4.307942 4.985051 4.654962 2.756559 0.000000 16 H 2.484534 4.306798 5.374349 4.674052 2.482592 17 H 5.372697 3.465616 1.107697 2.907545 5.000799 18 H 5.928953 4.938028 2.832771 1.102538 3.534272 19 H 5.913246 5.551870 3.909089 1.102488 2.441137 16 17 18 19 16 H 0.000000 17 H 5.945268 0.000000 18 H 5.406190 2.496860 0.000000 19 H 4.748036 3.978491 1.766215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645194 0.8393933 0.6951586 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1285493889 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.744780611138E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.001336015 -0.000207994 0.001395957 2 8 0.000495983 0.001944823 -0.000794517 3 8 0.001459433 0.000248814 0.001747407 4 6 -0.000877092 0.000125656 0.000877396 5 6 -0.000191730 -0.000418001 -0.000562179 6 6 0.000184948 -0.000543116 -0.001251970 7 6 -0.000090540 -0.000424280 -0.000817105 8 6 -0.000545504 -0.000075348 0.000104579 9 6 -0.001065929 0.000182668 0.001163788 10 1 0.000045463 -0.000135290 -0.000189957 11 1 -0.000090817 0.000036004 0.000159391 12 1 -0.000003096 -0.000050669 -0.000079700 13 6 0.000002475 -0.000208852 -0.001286973 14 6 -0.000250670 -0.000495638 -0.000422878 15 1 -0.000051025 -0.000001396 0.000022559 16 1 -0.000114002 0.000062023 0.000194351 17 1 -0.000142989 0.000071019 -0.000191574 18 1 -0.000069930 -0.000063629 -0.000016761 19 1 -0.000030994 -0.000046794 -0.000051815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944823 RMS 0.000645869 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013666234 at pt 72 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.43286 # 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 16 0 2.022897 -0.289506 -0.043914 2 8 0 1.675731 -1.165662 -1.156005 3 8 0 1.601908 1.321997 -0.280728 4 6 0 -2.909986 0.157105 -0.627816 5 6 0 -1.947419 1.158500 -0.481060 6 6 0 -0.742149 0.875873 0.170766 7 6 0 -0.515571 -0.406828 0.712480 8 6 0 -1.490541 -1.404008 0.570764 9 6 0 -2.676466 -1.122479 -0.110641 10 1 0 0.206228 2.752979 -0.435508 11 1 0 -3.837316 0.368197 -1.157135 12 1 0 -2.125888 2.149744 -0.895259 13 6 0 0.371894 1.875723 0.221270 14 6 0 0.818508 -0.687293 1.300176 15 1 0 -1.313085 -2.401718 0.967215 16 1 0 -3.421276 -1.905881 -0.246406 17 1 0 0.575763 2.225685 1.252515 18 1 0 1.034161 -0.067090 2.186096 19 1 0 0.942551 -1.736346 1.615932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457711 0.000000 3 O 1.682336 2.638183 0.000000 4 C 4.987358 4.801822 4.672754 0.000000 5 C 4.248673 4.357120 3.558734 1.396733 0.000000 6 C 3.008267 3.431374 2.428472 2.419479 1.399082 7 C 2.651361 2.978065 2.908439 2.801364 2.434129 8 C 3.736869 3.614391 4.209441 2.426622 2.807404 9 C 4.773081 4.476189 4.930403 1.399763 2.423135 10 H 3.565157 4.246681 2.004891 4.060337 2.680044 11 H 6.001160 5.722448 5.591331 1.088429 2.157166 12 H 4.887448 5.050962 3.867723 2.157996 1.089026 13 C 2.735753 3.584257 1.439287 3.800701 2.527230 14 C 1.848071 2.645089 2.673990 4.281569 3.772281 15 H 4.075856 3.868969 4.890870 3.412007 3.895514 16 H 5.682665 5.230179 5.970993 2.159352 3.408481 17 H 3.178223 4.302572 2.054376 4.468234 3.242008 18 H 2.449492 3.576046 2.887407 4.850223 4.183971 19 H 2.452668 2.923502 3.658625 4.843718 4.596676 6 7 8 9 10 6 C 0.000000 7 C 1.410714 0.000000 8 C 2.432683 1.401792 0.000000 9 C 2.795386 2.420569 1.396420 0.000000 10 H 2.188724 3.438496 4.601321 4.840933 0.000000 11 H 3.406040 3.889745 3.410821 2.159823 4.749544 12 H 2.161919 3.422574 3.896415 3.409722 2.452352 13 C 1.497779 2.497783 3.787803 4.288575 1.108324 14 C 2.480868 1.484524 2.525358 3.794026 3.901661 15 H 3.420951 2.163447 1.088158 2.158016 5.553994 16 H 3.884573 3.407308 2.155778 1.089446 5.907581 17 H 2.174642 2.900478 4.231911 4.862652 1.806659 18 H 2.847106 2.165325 3.281885 4.489721 3.938409 19 H 3.427887 2.170244 2.668850 4.056497 4.990452 11 12 13 14 15 11 H 0.000000 12 H 2.484245 0.000000 13 C 4.678683 2.749662 0.000000 14 C 5.369277 4.640925 2.816478 0.000000 15 H 4.307788 4.984503 4.657477 2.755686 0.000000 16 H 2.484743 4.306638 5.376559 4.674681 2.482579 17 H 5.360218 3.452191 1.107927 2.923462 5.006196 18 H 5.924352 4.939131 2.841419 1.102729 3.527850 19 H 5.913216 5.551855 3.913792 1.102543 2.439559 16 17 18 19 16 H 0.000000 17 H 5.940784 0.000000 18 H 5.398994 2.517641 0.000000 19 H 4.747634 3.995534 1.766322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716592 0.8362241 0.6929598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0459981909 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.748158717076E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.001180151 -0.000168663 0.001130172 2 8 0.000608644 0.001690746 -0.000737261 3 8 0.001250321 0.000238657 0.001704425 4 6 -0.000766236 0.000116680 0.000757918 5 6 -0.000177885 -0.000383634 -0.000528191 6 6 0.000149706 -0.000485830 -0.001111736 7 6 -0.000103544 -0.000375294 -0.000717144 8 6 -0.000529879 -0.000033092 0.000165572 9 6 -0.000970951 0.000189180 0.001085857 10 1 0.000046289 -0.000133238 -0.000168456 11 1 -0.000077307 0.000032001 0.000135804 12 1 -0.000002599 -0.000047848 -0.000075180 13 6 -0.000009644 -0.000180637 -0.001159684 14 6 -0.000225040 -0.000479438 -0.000431487 15 1 -0.000051012 0.000003755 0.000030970 16 1 -0.000100861 0.000061726 0.000180293 17 1 -0.000133298 0.000063442 -0.000188545 18 1 -0.000058750 -0.000062966 -0.000018434 19 1 -0.000028106 -0.000045545 -0.000054894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704425 RMS 0.000581944 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015814868 at pt 72 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.69857 # 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 16 0 2.027193 -0.289954 -0.039854 2 8 0 1.680576 -1.153856 -1.161748 3 8 0 1.611478 1.323376 -0.268373 4 6 0 -2.917546 0.157974 -0.620702 5 6 0 -1.948808 1.155182 -0.486210 6 6 0 -0.740751 0.871157 0.160114 7 6 0 -0.516426 -0.410213 0.705700 8 6 0 -1.495756 -1.404404 0.572811 9 6 0 -2.685978 -1.120490 -0.100059 10 1 0 0.208744 2.742930 -0.458590 11 1 0 -3.848266 0.371536 -1.143022 12 1 0 -2.125776 2.145129 -0.904217 13 6 0 0.371038 1.873857 0.210044 14 6 0 0.816344 -0.692153 1.295798 15 1 0 -1.319367 -2.401444 0.971432 16 1 0 -3.435599 -1.900896 -0.226103 17 1 0 0.560765 2.236338 1.239906 18 1 0 1.027791 -0.074248 2.184578 19 1 0 0.939184 -1.742067 1.609348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457777 0.000000 3 O 1.681629 2.634307 0.000000 4 C 4.998846 4.812105 4.689814 0.000000 5 C 4.253967 4.354359 3.570907 1.396769 0.000000 6 C 3.008268 3.422107 2.433327 2.420071 1.399217 7 C 2.653358 2.977782 2.912409 2.801349 2.433686 8 C 3.745467 3.627748 4.219393 2.426311 2.806824 9 C 4.786167 4.493895 4.946609 1.399701 2.423059 10 H 3.560966 4.224412 2.004738 4.059799 2.678944 11 H 6.014613 5.735440 5.610687 1.088424 2.157184 12 H 4.891207 5.043605 3.879000 2.157792 1.089057 13 C 2.736307 3.572639 1.438959 3.801208 2.526450 14 C 1.847129 2.645675 2.672308 4.282245 3.772832 15 H 4.084183 3.886720 4.899108 3.411699 3.894933 16 H 5.698413 5.254403 5.989215 2.159406 3.408491 17 H 3.189099 4.302945 2.052414 4.458712 3.232079 18 H 2.448149 3.576252 2.882883 4.846567 4.183868 19 H 2.451992 2.928246 3.657152 4.843310 4.596293 6 7 8 9 10 6 C 0.000000 7 C 1.410636 0.000000 8 C 2.432803 1.401842 0.000000 9 C 2.796115 2.420888 1.396421 0.000000 10 H 2.188120 3.438569 4.601031 4.840865 0.000000 11 H 3.406529 3.889739 3.410623 2.159821 4.748820 12 H 2.161967 3.422224 3.895860 3.409511 2.450701 13 C 1.497991 2.500049 3.789923 4.290411 1.108467 14 C 2.481584 1.484581 2.525038 3.794490 3.904721 15 H 3.420958 2.163407 1.088164 2.157907 5.553798 16 H 3.885312 3.407633 2.155866 1.089427 5.907657 17 H 2.173388 2.906880 4.234301 4.858513 1.807054 18 H 2.849559 2.164384 3.276492 4.484002 3.948882 19 H 3.428031 2.170072 2.667838 4.055889 4.992505 11 12 13 14 15 11 H 0.000000 12 H 2.483875 0.000000 13 C 4.678706 2.747590 0.000000 14 C 5.370090 4.641800 2.821625 0.000000 15 H 4.307629 4.983943 4.659977 2.754660 0.000000 16 H 2.484951 4.306483 5.378613 4.675068 2.482555 17 H 5.347466 3.438472 1.108154 2.940154 5.011587 18 H 5.920100 4.940777 2.850478 1.102926 3.520897 19 H 5.912913 5.551782 3.918642 1.102599 2.437779 16 17 18 19 16 H 0.000000 17 H 5.936061 0.000000 18 H 5.391649 2.539553 0.000000 19 H 4.746876 4.013403 1.766455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785454 0.8330124 0.6907333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9563498712 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000576 -0.000109 -0.000155 Rot= 1.000000 0.000213 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.751222999835E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.001045174 -0.000128337 0.000922912 2 8 0.000676580 0.001479524 -0.000676766 3 8 0.001055429 0.000224444 0.001622687 4 6 -0.000665873 0.000109789 0.000652288 5 6 -0.000160826 -0.000351605 -0.000491860 6 6 0.000122816 -0.000436882 -0.000981932 7 6 -0.000111731 -0.000335955 -0.000626623 8 6 -0.000508651 -0.000000490 0.000209024 9 6 -0.000881501 0.000193964 0.001006022 10 1 0.000046581 -0.000130565 -0.000147927 11 1 -0.000065550 0.000028762 0.000115058 12 1 -0.000001651 -0.000045101 -0.000070277 13 6 -0.000014352 -0.000159132 -0.001044784 14 6 -0.000200556 -0.000465555 -0.000429491 15 1 -0.000050191 0.000007842 0.000036624 16 1 -0.000088741 0.000061336 0.000166153 17 1 -0.000122272 0.000055385 -0.000184782 18 1 -0.000049475 -0.000063094 -0.000018966 19 1 -0.000025211 -0.000044331 -0.000057361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622687 RMS 0.000524579 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018091959 at pt 72 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 7.96430 # 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 16 0 2.031399 -0.290298 -0.036152 2 8 0 1.686352 -1.142426 -1.167559 3 8 0 1.620531 1.324752 -0.255542 4 6 0 -2.924834 0.158887 -0.613963 5 6 0 -1.950140 1.151854 -0.491477 6 6 0 -0.739497 0.866469 0.149733 7 6 0 -0.517416 -0.413537 0.699181 8 6 0 -1.501280 -1.404530 0.575455 9 6 0 -2.695493 -1.118267 -0.089267 10 1 0 0.211388 2.732534 -0.481791 11 1 0 -3.858594 0.374806 -1.129838 12 1 0 -2.125507 2.140438 -0.913447 13 6 0 0.370031 1.871998 0.198879 14 6 0 0.814224 -0.697357 1.291044 15 1 0 -1.326194 -2.400759 0.976690 16 1 0 -3.449886 -1.895564 -0.205510 17 1 0 0.545568 2.247258 1.226917 18 1 0 1.021865 -0.082178 2.182858 19 1 0 0.935838 -1.748292 1.601848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457828 0.000000 3 O 1.680872 2.631174 0.000000 4 C 5.009978 4.823164 4.706172 0.000000 5 C 4.259082 4.352572 3.582633 1.396786 0.000000 6 C 3.008409 3.414038 2.438033 2.420661 1.399375 7 C 2.655628 2.978689 2.916156 2.801370 2.433272 8 C 3.754384 3.642498 4.229095 2.426004 2.806228 9 C 4.799152 4.512633 4.962263 1.399652 2.422967 10 H 3.556480 4.202512 2.004675 4.059188 2.677844 11 H 6.027481 5.748898 5.629174 1.088419 2.157198 12 H 4.894690 5.037066 3.889857 2.157581 1.089087 13 C 2.736952 3.561826 1.438655 3.801525 2.525548 14 C 1.846256 2.646398 2.670390 4.282845 3.773416 15 H 4.093083 3.905974 4.907242 3.411395 3.894340 16 H 5.714022 5.279554 6.006835 2.159464 3.408485 17 H 3.200348 4.304051 2.050425 4.449024 3.222010 18 H 2.446728 3.576445 2.878132 4.843217 4.184222 19 H 2.451335 2.932568 3.655448 4.842720 4.595837 6 7 8 9 10 6 C 0.000000 7 C 1.410542 0.000000 8 C 2.432898 1.401914 0.000000 9 C 2.796823 2.421222 1.396405 0.000000 10 H 2.187510 3.438548 4.600685 4.840733 0.000000 11 H 3.407022 3.889764 3.410424 2.159828 4.748009 12 H 2.162029 3.421887 3.895290 3.409298 2.449077 13 C 1.498184 2.502306 3.791998 4.292103 1.108603 14 C 2.482376 1.484628 2.524623 3.794804 3.907749 15 H 3.420943 2.163374 1.088172 2.157784 5.553559 16 H 3.886030 3.407968 2.155942 1.089409 5.907668 17 H 2.172164 2.913463 4.236690 4.854232 1.807443 18 H 2.852354 2.163442 3.270874 4.478257 3.959776 19 H 3.428172 2.169868 2.666683 4.055042 4.994415 11 12 13 14 15 11 H 0.000000 12 H 2.483520 0.000000 13 C 4.678497 2.745366 0.000000 14 C 5.370794 4.642723 2.826962 0.000000 15 H 4.307467 4.983372 4.662469 2.753504 0.000000 16 H 2.485157 4.306329 5.380503 4.675254 2.482516 17 H 5.334511 3.424501 1.108375 2.957540 5.016988 18 H 5.916221 4.942982 2.860046 1.103128 3.513408 19 H 5.912379 5.551645 3.923641 1.102657 2.435841 16 17 18 19 16 H 0.000000 17 H 5.931144 0.000000 18 H 5.384164 2.562607 0.000000 19 H 4.745819 4.032034 1.766609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852085 0.8297792 0.6884978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8613764907 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000569 -0.000117 -0.000171 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.753998386432E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.000926030 -0.000092256 0.000761553 2 8 0.000709671 0.001303217 -0.000615376 3 8 0.000877842 0.000207305 0.001515184 4 6 -0.000575840 0.000104211 0.000560064 5 6 -0.000143167 -0.000321530 -0.000453680 6 6 0.000102053 -0.000393968 -0.000862746 7 6 -0.000115960 -0.000303163 -0.000545083 8 6 -0.000482252 0.000023989 0.000236812 9 6 -0.000796571 0.000196146 0.000925163 10 1 0.000046470 -0.000127361 -0.000128528 11 1 -0.000055349 0.000026059 0.000097116 12 1 -0.000000605 -0.000042411 -0.000065038 13 6 -0.000013764 -0.000142431 -0.000940766 14 6 -0.000177776 -0.000450671 -0.000418532 15 1 -0.000048546 0.000011004 0.000039867 16 1 -0.000077450 0.000060663 0.000152026 17 1 -0.000110548 0.000047165 -0.000180335 18 1 -0.000041796 -0.000063260 -0.000018857 19 1 -0.000022440 -0.000042707 -0.000058843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515184 RMS 0.000472353 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020526854 at pt 72 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 8.23005 # 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 16 0 2.035529 -0.290535 -0.032726 2 8 0 1.692927 -1.131270 -1.173412 3 8 0 1.629036 1.326098 -0.242409 4 6 0 -2.931852 0.159859 -0.607574 5 6 0 -1.951397 1.148519 -0.496824 6 6 0 -0.738362 0.861792 0.139638 7 6 0 -0.518523 -0.416828 0.692922 8 6 0 -1.507072 -1.404416 0.578627 9 6 0 -2.704987 -1.115812 -0.078316 10 1 0 0.214159 2.721782 -0.505076 11 1 0 -3.868330 0.378044 -1.117527 12 1 0 -2.125057 2.135681 -0.922891 13 6 0 0.368915 1.870114 0.187747 14 6 0 0.812150 -0.702913 1.285967 15 1 0 -1.333503 -2.399710 0.982854 16 1 0 -3.464107 -1.889884 -0.184717 17 1 0 0.530306 2.258371 1.213507 18 1 0 1.016330 -0.090923 2.181020 19 1 0 0.932527 -1.755033 1.593455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457867 0.000000 3 O 1.680090 2.628593 0.000000 4 C 5.020775 4.834849 4.721776 0.000000 5 C 4.264016 4.351586 3.593851 1.396785 0.000000 6 C 3.008660 3.406987 2.442563 2.421247 1.399553 7 C 2.658138 2.980628 2.919699 2.801431 2.432885 8 C 3.763575 3.658448 4.238511 2.425702 2.805619 9 C 4.812031 4.532231 4.977309 1.399613 2.422858 10 H 3.551697 4.180841 2.004696 4.058491 2.676725 11 H 6.039812 5.762701 5.646740 1.088415 2.157205 12 H 4.897896 5.031176 3.900218 2.157364 1.089119 13 C 2.737629 3.551629 1.438365 3.801654 2.524516 14 C 1.845444 2.647226 2.668356 4.283390 3.774035 15 H 4.102487 3.926538 4.915237 3.411096 3.893735 16 H 5.729486 5.305470 6.023784 2.159525 3.408459 17 H 3.211808 4.305663 2.048422 4.439216 3.211831 18 H 2.445257 3.576635 2.873389 4.840175 4.185029 19 H 2.450679 2.936467 3.653612 4.841980 4.595313 6 7 8 9 10 6 C 0.000000 7 C 1.410433 0.000000 8 C 2.432966 1.402006 0.000000 9 C 2.797505 2.421572 1.396376 0.000000 10 H 2.186896 3.438443 4.600278 4.840523 0.000000 11 H 3.407517 3.889826 3.410226 2.159846 4.747096 12 H 2.162102 3.421564 3.894708 3.409081 2.447451 13 C 1.498362 2.504566 3.794029 4.293648 1.108734 14 C 2.483236 1.484668 2.524129 3.794997 3.910750 15 H 3.420907 2.163348 1.088180 2.157648 5.553276 16 H 3.886723 3.408315 2.156006 1.089391 5.907600 17 H 2.170979 2.920230 4.239103 4.849850 1.807823 18 H 2.855495 2.162504 3.265039 4.472493 3.971133 19 H 3.428298 2.169631 2.665417 4.054002 4.996174 11 12 13 14 15 11 H 0.000000 12 H 2.483178 0.000000 13 C 4.678061 2.742980 0.000000 14 C 5.371419 4.643690 2.832493 0.000000 15 H 4.307304 4.982790 4.664957 2.752240 0.000000 16 H 2.485363 4.306173 5.382227 4.675274 2.482462 17 H 5.321405 3.410309 1.108591 2.975549 5.022421 18 H 5.912719 4.945740 2.870183 1.103331 3.505398 19 H 5.911655 5.551439 3.928786 1.102721 2.433791 16 17 18 19 16 H 0.000000 17 H 5.926077 0.000000 18 H 5.376550 2.586790 0.000000 19 H 4.744521 4.051365 1.766782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916801 0.8265417 0.6862676 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7625866567 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.756505427748E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.000819134 -0.000062882 0.000634990 2 8 0.000715719 0.001153929 -0.000554261 3 8 0.000719046 0.000188666 0.001393145 4 6 -0.000495770 0.000099042 0.000480401 5 6 -0.000126439 -0.000292944 -0.000413988 6 6 0.000085535 -0.000355095 -0.000754221 7 6 -0.000116984 -0.000274853 -0.000472091 8 6 -0.000451039 0.000041850 0.000251092 9 6 -0.000715680 0.000195394 0.000843981 10 1 0.000046093 -0.000123814 -0.000110325 11 1 -0.000046523 0.000023715 0.000081807 12 1 0.000000289 -0.000039744 -0.000059512 13 6 -0.000009574 -0.000128787 -0.000846467 14 6 -0.000156867 -0.000432960 -0.000400521 15 1 -0.000046124 0.000013363 0.000041072 16 1 -0.000066863 0.000059564 0.000138016 17 1 -0.000098656 0.000039034 -0.000175433 18 1 -0.000035428 -0.000063022 -0.000018455 19 1 -0.000019870 -0.000040457 -0.000059231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393145 RMS 0.000424295 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023187427 at pt 72 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 8.49581 # 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 16 0 2.039589 -0.290670 -0.029508 2 8 0 1.700186 -1.120300 -1.179284 3 8 0 1.636984 1.327390 -0.229104 4 6 0 -2.938616 0.160896 -0.601500 5 6 0 -1.952575 1.145185 -0.502212 6 6 0 -0.737326 0.857116 0.129833 7 6 0 -0.519732 -0.420102 0.686916 8 6 0 -1.513083 -1.404087 0.582254 9 6 0 -2.714434 -1.113136 -0.067253 10 1 0 0.217068 2.710658 -0.528447 11 1 0 -3.877523 0.381277 -1.106004 12 1 0 -2.124432 2.130875 -0.932479 13 6 0 0.367726 1.868184 0.176616 14 6 0 0.810122 -0.708814 1.280616 15 1 0 -1.341220 -2.398340 0.989786 16 1 0 -3.478228 -1.883868 -0.163814 17 1 0 0.515075 2.269643 1.199632 18 1 0 1.011137 -0.100484 2.179124 19 1 0 0.929258 -1.762276 1.584216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457899 0.000000 3 O 1.679299 2.626409 0.000000 4 C 5.031264 4.847038 4.736613 0.000000 5 C 4.268782 4.351265 3.604542 1.396767 0.000000 6 C 3.008996 3.400798 2.446904 2.421827 1.399748 7 C 2.660853 2.983457 2.923054 2.801531 2.432527 8 C 3.772987 3.675411 4.247610 2.425405 2.804997 9 C 4.824792 4.552531 4.991714 1.399584 2.422732 10 H 3.546617 4.159263 2.004794 4.057703 2.675583 11 H 6.051658 5.776758 5.663380 1.088411 2.157208 12 H 4.900848 5.025809 3.910061 2.157141 1.089151 13 C 2.738295 3.541885 1.438083 3.801604 2.523357 14 C 1.844683 2.648139 2.666286 4.283899 3.774690 15 H 4.112311 3.948214 4.923053 3.410800 3.893120 16 H 5.744791 5.331996 6.040020 2.159586 3.408415 17 H 3.223372 4.307603 2.046413 4.429320 3.201559 18 H 2.443755 3.576831 2.868810 4.837431 4.186268 19 H 2.450013 2.939966 3.651718 4.841115 4.594722 6 7 8 9 10 6 C 0.000000 7 C 1.410310 0.000000 8 C 2.433007 1.402116 0.000000 9 C 2.798159 2.421939 1.396337 0.000000 10 H 2.186279 3.438261 4.599805 4.840227 0.000000 11 H 3.408013 3.889927 3.410032 2.159872 4.746078 12 H 2.162182 3.421255 3.894114 3.408859 2.445815 13 C 1.498528 2.506839 3.796017 4.295050 1.108862 14 C 2.484157 1.484704 2.523568 3.795092 3.913721 15 H 3.420848 2.163331 1.088190 2.157499 5.552941 16 H 3.887386 3.408673 2.156062 1.089373 5.907439 17 H 2.169842 2.927189 4.241566 4.845403 1.808193 18 H 2.858971 2.161573 3.258997 4.466716 3.982964 19 H 3.428403 2.169366 2.664068 4.052805 4.997769 11 12 13 14 15 11 H 0.000000 12 H 2.482847 0.000000 13 C 4.677408 2.740429 0.000000 14 C 5.371989 4.644700 2.838212 0.000000 15 H 4.307138 4.982200 4.667437 2.750882 0.000000 16 H 2.485566 4.306016 5.383786 4.675155 2.482394 17 H 5.308183 3.395903 1.108803 2.994131 5.027916 18 H 5.909582 4.949023 2.880915 1.103535 3.496891 19 H 5.910774 5.551162 3.934069 1.102791 2.431664 16 17 18 19 16 H 0.000000 17 H 5.920905 0.000000 18 H 5.368819 2.612084 0.000000 19 H 4.743029 4.071342 1.766967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979897 0.8233141 0.6840528 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6612334981 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000221 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.758761781147E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.000722034 -0.000040790 0.000534128 2 8 0.000700790 0.001024819 -0.000494002 3 8 0.000579188 0.000169851 0.001265522 4 6 -0.000424939 0.000094029 0.000412114 5 6 -0.000111818 -0.000265598 -0.000373289 6 6 0.000072146 -0.000319052 -0.000655958 7 6 -0.000115247 -0.000249268 -0.000407232 8 6 -0.000415964 0.000054243 0.000253880 9 6 -0.000638374 0.000191379 0.000763379 10 1 0.000045591 -0.000120182 -0.000093291 11 1 -0.000038907 0.000021609 0.000068895 12 1 0.000000883 -0.000037061 -0.000053754 13 6 -0.000003038 -0.000116796 -0.000760989 14 6 -0.000137784 -0.000411638 -0.000377282 15 1 -0.000043011 0.000015014 0.000040602 16 1 -0.000056913 0.000057958 0.000124232 17 1 -0.000086986 0.000031155 -0.000170413 18 1 -0.000030121 -0.000062152 -0.000017987 19 1 -0.000017529 -0.000037521 -0.000058554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265522 RMS 0.000379759 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026195870 at pt 71 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 8.76157 # 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 16 0 2.043586 -0.290716 -0.026443 2 8 0 1.708020 -1.109453 -1.185154 3 8 0 1.644388 1.328613 -0.215708 4 6 0 -2.945144 0.162006 -0.595697 5 6 0 -1.953685 1.141859 -0.507596 6 6 0 -0.736375 0.852439 0.120312 7 6 0 -0.521024 -0.423368 0.681146 8 6 0 -1.519262 -1.403570 0.586258 9 6 0 -2.723809 -1.110255 -0.056125 10 1 0 0.220129 2.699130 -0.551950 11 1 0 -3.886230 0.384522 -1.095171 12 1 0 -2.123661 2.126036 -0.942135 13 6 0 0.366494 1.866195 0.165440 14 6 0 0.808140 -0.715040 1.275030 15 1 0 -1.349255 -2.396692 0.997341 16 1 0 -3.492206 -1.877544 -0.142885 17 1 0 0.499934 2.281074 1.185230 18 1 0 1.006242 -0.110834 2.177209 19 1 0 0.926028 -1.769990 1.574195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457925 0.000000 3 O 1.678513 2.624507 0.000000 4 C 5.041471 4.859630 4.750701 0.000000 5 C 4.273401 4.351503 3.614720 1.396733 0.000000 6 C 3.009406 3.395340 2.451057 2.422401 1.399956 7 C 2.663738 2.987043 2.926225 2.801669 2.432193 8 C 3.782557 3.693204 4.256366 2.425115 2.804363 9 C 4.837414 4.573381 5.005465 1.399562 2.422588 10 H 3.541233 4.137640 2.004966 4.056829 2.674421 11 H 6.063072 5.791001 5.679128 1.088407 2.157205 12 H 4.903584 5.020879 3.919410 2.156912 1.089184 13 C 2.738927 3.532460 1.437804 3.801386 2.522077 14 C 1.843966 2.649123 2.664231 4.284386 3.775382 15 H 4.122455 3.970793 4.930646 3.410508 3.892495 16 H 5.759911 5.358977 6.055521 2.159648 3.408351 17 H 3.234983 4.309741 2.044403 4.419357 3.191194 18 H 2.442237 3.577040 2.864487 4.834966 4.187910 19 H 2.449332 2.943098 3.649812 4.840146 4.594069 6 7 8 9 10 6 C 0.000000 7 C 1.410176 0.000000 8 C 2.433022 1.402241 0.000000 9 C 2.798784 2.422322 1.396289 0.000000 10 H 2.185658 3.437998 4.599255 4.839837 0.000000 11 H 3.408509 3.890065 3.409840 2.159906 4.744963 12 H 2.162269 3.420958 3.893508 3.408632 2.444183 13 C 1.498685 2.509131 3.797964 4.296314 1.108987 14 C 2.485134 1.484737 2.522951 3.795106 3.916653 15 H 3.420768 2.163319 1.088201 2.157339 5.552537 16 H 3.888018 3.409044 2.156109 1.089355 5.907174 17 H 2.168757 2.934359 4.244117 4.840929 1.808551 18 H 2.862767 2.160653 3.252763 4.460931 3.995270 19 H 3.428483 2.169074 2.662654 4.051482 4.999181 11 12 13 14 15 11 H 0.000000 12 H 2.482527 0.000000 13 C 4.676554 2.737720 0.000000 14 C 5.372522 4.645750 2.844119 0.000000 15 H 4.306971 4.981600 4.669910 2.749439 0.000000 16 H 2.485769 4.305853 5.385184 4.674919 2.482311 17 H 5.294863 3.381268 1.109010 3.013263 5.033517 18 H 5.906787 4.952796 2.892255 1.103737 3.487922 19 H 5.909760 5.550814 3.939481 1.102867 2.429491 16 17 18 19 16 H 0.000000 17 H 5.915673 0.000000 18 H 5.360983 2.638484 0.000000 19 H 4.741384 4.091940 1.767161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041633 0.8201089 0.6818605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5583594305 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.760783208577E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.000633100 -0.000025461 0.000451993 2 8 0.000669650 0.000910561 -0.000435011 3 8 0.000457354 0.000151944 0.001138884 4 6 -0.000362577 0.000088910 0.000353942 5 6 -0.000099644 -0.000239287 -0.000332079 6 6 0.000061054 -0.000284949 -0.000567462 7 6 -0.000111200 -0.000225454 -0.000349971 8 6 -0.000377895 0.000062157 0.000247210 9 6 -0.000564571 0.000184181 0.000684114 10 1 0.000045098 -0.000116756 -0.000077305 11 1 -0.000032344 0.000019667 0.000058109 12 1 0.000001121 -0.000034330 -0.000047848 13 6 0.000005030 -0.000105450 -0.000683616 14 6 -0.000120379 -0.000386644 -0.000350380 15 1 -0.000039335 0.000016034 0.000038795 16 1 -0.000047582 0.000055808 0.000110786 17 1 -0.000075794 0.000023584 -0.000165669 18 1 -0.000025672 -0.000060567 -0.000017578 19 1 -0.000015416 -0.000033948 -0.000056916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138884 RMS 0.000338318 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029732498 at pt 71 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 9.02735 # 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 16 0 2.047521 -0.290690 -0.023489 2 8 0 1.716327 -1.098683 -1.190997 3 8 0 1.651272 1.329754 -0.202261 4 6 0 -2.951460 0.163190 -0.590114 5 6 0 -1.954747 1.138555 -0.512931 6 6 0 -0.735499 0.847766 0.111064 7 6 0 -0.522381 -0.426626 0.675592 8 6 0 -1.525553 -1.402889 0.590557 9 6 0 -2.733080 -1.107191 -0.044979 10 1 0 0.223368 2.687151 -0.575670 11 1 0 -3.894514 0.387795 -1.084912 12 1 0 -2.122790 2.121191 -0.951771 13 6 0 0.365241 1.864141 0.154161 14 6 0 0.806201 -0.721562 1.269247 15 1 0 -1.357512 -2.394806 1.005373 16 1 0 -3.505992 -1.870950 -0.122018 17 1 0 0.484913 2.292703 1.170216 18 1 0 1.001608 -0.121923 2.175298 19 1 0 0.922836 -1.778127 1.563461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457950 0.000000 3 O 1.677740 2.622811 0.000000 4 C 5.051424 4.872537 4.764079 0.000000 5 C 4.277902 4.352217 3.624424 1.396685 0.000000 6 C 3.009882 3.390498 2.455028 2.422969 1.400176 7 C 2.666756 2.991258 2.929209 2.801842 2.431882 8 C 3.792215 3.711638 4.264753 2.424830 2.803717 9 C 4.849874 4.594632 5.018564 1.399547 2.422428 10 H 3.535531 4.115834 2.005211 4.055874 2.673251 11 H 6.074105 5.805378 5.694041 1.088404 2.157197 12 H 4.906157 5.016336 3.928318 2.156677 1.089216 13 C 2.739511 3.523238 1.437526 3.801011 2.520681 14 C 1.843283 2.650160 2.662213 4.284860 3.776113 15 H 4.132809 3.994053 4.937966 3.410218 3.891860 16 H 5.774811 5.386253 6.070282 2.159710 3.408269 17 H 3.246629 4.311984 2.042391 4.409337 3.180721 18 H 2.440714 3.577265 2.860458 4.832757 4.189919 19 H 2.448632 2.945897 3.647920 4.839087 4.593356 6 7 8 9 10 6 C 0.000000 7 C 1.410031 0.000000 8 C 2.433012 1.402381 0.000000 9 C 2.799382 2.422722 1.396233 0.000000 10 H 2.185032 3.437645 4.598612 4.839344 0.000000 11 H 3.409004 3.890236 3.409652 2.159948 4.743766 12 H 2.162361 3.420671 3.892892 3.408398 2.442584 13 C 1.498835 2.511449 3.799872 4.297449 1.109111 14 C 2.486165 1.484770 2.522281 3.795050 3.919532 15 H 3.420667 2.163315 1.088213 2.157169 5.552041 16 H 3.888621 3.409427 2.156150 1.089337 5.906793 17 H 2.167730 2.941776 4.246808 4.836472 1.808899 18 H 2.866863 2.159746 3.246355 4.455141 4.008040 19 H 3.428534 2.168759 2.661193 4.050056 5.000384 11 12 13 14 15 11 H 0.000000 12 H 2.482215 0.000000 13 C 4.675512 2.734860 0.000000 14 C 5.373031 4.646843 2.850214 0.000000 15 H 4.306801 4.980992 4.672373 2.747914 0.000000 16 H 2.485970 4.305685 5.386430 4.674582 2.482217 17 H 5.281445 3.366358 1.109214 3.032957 5.039290 18 H 5.904303 4.957014 2.904205 1.103938 3.478529 19 H 5.908634 5.550397 3.945017 1.102949 2.427291 16 17 18 19 16 H 0.000000 17 H 5.910432 0.000000 18 H 5.353057 2.666005 0.000000 19 H 4.739617 4.113159 1.767360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9102232 0.8169382 0.6796954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4548572283 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.762584268361E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.000551300 -0.000015858 0.000383559 2 8 0.000626147 0.000807437 -0.000377756 3 8 0.000351918 0.000135736 0.001017598 4 6 -0.000307821 0.000083645 0.000304574 5 6 -0.000089862 -0.000213933 -0.000290948 6 6 0.000051767 -0.000252305 -0.000488085 7 6 -0.000105225 -0.000202845 -0.000299686 8 6 -0.000337864 0.000066370 0.000233026 9 6 -0.000494332 0.000174033 0.000606961 10 1 0.000044741 -0.000113846 -0.000062159 11 1 -0.000026689 0.000017853 0.000049171 12 1 0.000001015 -0.000031528 -0.000041892 13 6 0.000014167 -0.000094123 -0.000613704 14 6 -0.000104494 -0.000358391 -0.000321076 15 1 -0.000035241 0.000016485 0.000035970 16 1 -0.000038883 0.000053117 0.000097790 17 1 -0.000065214 0.000016281 -0.000161605 18 1 -0.000021920 -0.000058276 -0.000017284 19 1 -0.000013509 -0.000029851 -0.000054453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017598 RMS 0.000299708 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034071207 at pt 95 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 9.29312 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.051394 -0.290609 -0.020613 2 8 0 1.725003 -1.087962 -1.196786 3 8 0 1.657672 1.330807 -0.188767 4 6 0 -2.957589 0.164450 -0.584697 5 6 0 -1.955788 1.135288 -0.518164 6 6 0 -0.734691 0.843105 0.102073 7 6 0 -0.523783 -0.429871 0.670227 8 6 0 -1.531894 -1.402068 0.595069 9 6 0 -2.742214 -1.103974 -0.033861 10 1 0 0.226819 2.674652 -0.599731 11 1 0 -3.902440 0.391108 -1.075105 12 1 0 -2.121877 2.116366 -0.961292 13 6 0 0.363989 1.862022 0.142710 14 6 0 0.804306 -0.728345 1.263298 15 1 0 -1.365889 -2.392724 1.013732 16 1 0 -3.519531 -1.864136 -0.101300 17 1 0 0.470018 2.304604 1.154482 18 1 0 0.997200 -0.133688 2.173405 19 1 0 0.919674 -1.786635 1.552092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.457974 0.000000 3 O 1.676986 2.621274 0.000000 4 C 5.061144 4.885678 4.776796 0.000000 5 C 4.282318 4.353342 3.633707 1.396624 0.000000 6 C 3.010420 3.386170 2.458829 2.423531 1.400408 7 C 2.669867 2.995974 2.931996 2.802046 2.431590 8 C 3.801890 3.730521 4.272744 2.424547 2.803061 9 C 4.862142 4.616132 5.031019 1.399537 2.422253 10 H 3.529480 4.093690 2.005531 4.054848 2.672091 11 H 6.084804 5.819843 5.708194 1.088402 2.157184 12 H 4.908625 5.012151 3.936862 2.156436 1.089249 13 C 2.740042 3.514116 1.437248 3.800494 2.519179 14 C 1.842626 2.651231 2.660232 4.285326 3.776884 15 H 4.143258 4.017762 4.944958 3.409930 3.891215 16 H 5.789448 5.413656 6.084303 2.159771 3.408168 17 H 3.258332 4.314273 2.040373 4.399260 3.170107 18 H 2.439193 3.577502 2.856715 4.830773 4.192253 19 H 2.447914 2.948395 3.646049 4.837951 4.592589 6 7 8 9 10 6 C 0.000000 7 C 1.409875 0.000000 8 C 2.432978 1.402535 0.000000 9 C 2.799955 2.423137 1.396169 0.000000 10 H 2.184398 3.437188 4.597855 4.838737 0.000000 11 H 3.409500 3.890439 3.409465 2.159996 4.742503 12 H 2.162458 3.420392 3.892264 3.408158 2.441061 13 C 1.498980 2.513799 3.801748 4.298466 1.109235 14 C 2.487249 1.484803 2.521560 3.794934 3.922341 15 H 3.420545 2.163315 1.088226 2.156989 5.551422 16 H 3.889197 3.409821 2.156186 1.089319 5.906282 17 H 2.166764 2.949491 4.249708 4.832080 1.809238 18 H 2.871234 2.158856 3.239792 4.449348 4.021261 19 H 3.428558 2.168424 2.659694 4.048543 5.001347 11 12 13 14 15 11 H 0.000000 12 H 2.481910 0.000000 13 C 4.674300 2.731856 0.000000 14 C 5.373524 4.647981 2.856501 0.000000 15 H 4.306629 4.980375 4.674829 2.746304 0.000000 16 H 2.486170 4.305511 5.387534 4.674154 2.482112 17 H 5.267914 3.351097 1.109416 3.053255 5.045320 18 H 5.902093 4.961624 2.916768 1.104137 3.468757 19 H 5.907412 5.549914 3.950676 1.103036 2.425072 16 17 18 19 16 H 0.000000 17 H 5.905242 0.000000 18 H 5.345053 2.694697 0.000000 19 H 4.737748 4.135036 1.767561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161882 0.8138139 0.6775611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3515352765 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.764178856401E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.000476016 -0.000010788 0.000325402 2 8 0.000573549 0.000713163 -0.000322854 3 8 0.000260855 0.000121764 0.000904209 4 6 -0.000259816 0.000078274 0.000262710 5 6 -0.000082108 -0.000189557 -0.000250542 6 6 0.000044003 -0.000220893 -0.000417137 7 6 -0.000097711 -0.000181199 -0.000255683 8 6 -0.000296967 0.000067539 0.000213223 9 6 -0.000427873 0.000161329 0.000532681 10 1 0.000044637 -0.000111752 -0.000047555 11 1 -0.000021803 0.000016150 0.000041802 12 1 0.000000626 -0.000028651 -0.000036003 13 6 0.000024152 -0.000082495 -0.000550626 14 6 -0.000089997 -0.000327597 -0.000290375 15 1 -0.000030893 0.000016422 0.000032422 16 1 -0.000030857 0.000049922 0.000085356 17 1 -0.000055284 0.000009104 -0.000158611 18 1 -0.000018744 -0.000055353 -0.000017107 19 1 -0.000011784 -0.000025383 -0.000051312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904209 RMS 0.000263798 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039543552 at pt 72 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 9.55891 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.055202 -0.290490 -0.017790 2 8 0 1.733942 -1.077271 -1.202497 3 8 0 1.663625 1.331766 -0.175201 4 6 0 -2.963555 0.165786 -0.579388 5 6 0 -1.956836 1.132075 -0.523241 6 6 0 -0.733943 0.838469 0.093323 7 6 0 -0.525209 -0.433093 0.665025 8 6 0 -1.538226 -1.401134 0.599708 9 6 0 -2.751176 -1.100634 -0.022819 10 1 0 0.230527 2.661542 -0.624291 11 1 0 -3.910070 0.394470 -1.065624 12 1 0 -2.120986 2.111599 -0.970592 13 6 0 0.362756 1.859841 0.131005 14 6 0 0.802456 -0.735352 1.257216 15 1 0 -1.374278 -2.390492 1.022268 16 1 0 -3.532764 -1.857160 -0.080821 17 1 0 0.455241 2.316880 1.137885 18 1 0 0.992991 -0.146054 2.171534 19 1 0 0.916540 -1.795453 1.540170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458000 0.000000 3 O 1.676253 2.619874 0.000000 4 C 5.070651 4.898972 4.788911 0.000000 5 C 4.286680 4.354818 3.642629 1.396550 0.000000 6 C 3.011017 3.382258 2.462474 2.424090 1.400652 7 C 2.673031 3.001061 2.934570 2.802276 2.431313 8 C 3.811503 3.749655 4.280312 2.424266 2.802392 9 C 4.874180 4.637722 5.042842 1.399533 2.422063 10 H 3.523036 4.071032 2.005930 4.053761 2.670962 11 H 6.095211 5.834349 5.721665 1.088399 2.157166 12 H 4.911050 5.008307 3.945132 2.156189 1.089281 13 C 2.740518 3.504997 1.436971 3.799845 2.517576 14 C 1.841987 2.652313 2.658271 4.285790 3.777698 15 H 4.153681 4.041678 4.951565 3.409643 3.890560 16 H 5.803774 5.441009 6.097591 2.159833 3.408051 17 H 3.270144 4.316565 2.038342 4.389123 3.159307 18 H 2.437682 3.577745 2.853220 4.828983 4.194867 19 H 2.447182 2.950619 3.644191 4.836747 4.591773 6 7 8 9 10 6 C 0.000000 7 C 1.409710 0.000000 8 C 2.432924 1.402702 0.000000 9 C 2.800507 2.423565 1.396097 0.000000 10 H 2.183751 3.436603 4.596955 4.838005 0.000000 11 H 3.409997 3.890667 3.409277 2.160049 4.741196 12 H 2.162560 3.420118 3.891625 3.407911 2.439667 13 C 1.499123 2.516188 3.803599 4.299377 1.109361 14 C 2.488389 1.484838 2.520788 3.794762 3.925055 15 H 3.420404 2.163320 1.088240 2.156801 5.550641 16 H 3.889748 3.410226 2.156215 1.089301 5.905624 17 H 2.165864 2.957572 4.252902 4.827810 1.809572 18 H 2.875856 2.157984 3.233098 4.443557 4.034921 19 H 3.428557 2.168074 2.658163 4.046955 5.002030 11 12 13 14 15 11 H 0.000000 12 H 2.481610 0.000000 13 C 4.672930 2.728713 0.000000 14 C 5.374010 4.649169 2.862990 0.000000 15 H 4.306454 4.979748 4.677282 2.744606 0.000000 16 H 2.486369 4.305329 5.388510 4.673642 2.481998 17 H 5.254242 3.335381 1.109615 3.074235 5.051719 18 H 5.900116 4.966569 2.929943 1.104334 3.458653 19 H 5.906106 5.549373 3.956462 1.103128 2.422838 16 17 18 19 16 H 0.000000 17 H 5.900173 0.000000 18 H 5.336989 2.724638 0.000000 19 H 4.735793 4.157633 1.767761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220733 0.8107487 0.6754612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2491789598 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.765580687358E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.000406928 -0.000009091 0.000275258 2 8 0.000514795 0.000626590 -0.000271015 3 8 0.000181993 0.000110369 0.000799913 4 6 -0.000217779 0.000072836 0.000227114 5 6 -0.000075813 -0.000166257 -0.000211552 6 6 0.000037578 -0.000190643 -0.000353959 7 6 -0.000089069 -0.000160516 -0.000217236 8 6 -0.000256302 0.000066258 0.000189664 9 6 -0.000365555 0.000146619 0.000462017 10 1 0.000044881 -0.000110760 -0.000033129 11 1 -0.000017565 0.000014552 0.000035737 12 1 0.000000042 -0.000025710 -0.000030310 13 6 0.000034924 -0.000070482 -0.000493716 14 6 -0.000076802 -0.000295159 -0.000259107 15 1 -0.000026462 0.000015903 0.000028434 16 1 -0.000023567 0.000046281 0.000073599 17 1 -0.000045969 0.000001835 -0.000157043 18 1 -0.000016043 -0.000051910 -0.000017022 19 1 -0.000010216 -0.000020714 -0.000047648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799913 RMS 0.000230570 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 48 Maximum DWI gradient std dev = 0.046732928 at pt 95 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 9.82469 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.058940 -0.290353 -0.014999 2 8 0 1.743032 -1.066600 -1.208103 3 8 0 1.669169 1.332627 -0.161523 4 6 0 -2.969377 0.167198 -0.574132 5 6 0 -1.957920 1.128940 -0.528104 6 6 0 -0.733249 0.833873 0.084801 7 6 0 -0.526636 -0.436281 0.659961 8 6 0 -1.544483 -1.400112 0.604389 9 6 0 -2.759924 -1.097209 -0.011905 10 1 0 0.234550 2.647703 -0.649537 11 1 0 -3.917459 0.397889 -1.056346 12 1 0 -2.120185 2.106928 -0.979562 13 6 0 0.361564 1.857600 0.118950 14 6 0 0.800653 -0.742541 1.251033 15 1 0 -1.382572 -2.388157 1.030830 16 1 0 -3.545625 -1.850090 -0.060681 17 1 0 0.440570 2.329659 1.120253 18 1 0 0.988957 -0.158937 2.169689 19 1 0 0.913429 -1.804517 1.527785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458031 0.000000 3 O 1.675547 2.618602 0.000000 4 C 5.079956 4.912329 4.800477 0.000000 5 C 4.291019 4.356586 3.651253 1.396464 0.000000 6 C 3.011672 3.378663 2.465977 2.424648 1.400906 7 C 2.676204 3.006386 2.936908 2.802527 2.431048 8 C 3.820977 3.768834 4.287428 2.423984 2.801710 9 C 4.885947 4.659232 5.054043 1.399534 2.421862 10 H 3.516136 4.047661 2.006418 4.052621 2.669890 11 H 6.105361 5.848839 5.734532 1.088397 2.157143 12 H 4.913494 5.004793 3.953218 2.155934 1.089314 13 C 2.740936 3.495779 1.436695 3.799078 2.515876 14 C 1.841358 2.653383 2.656305 4.286254 3.778557 15 H 4.163958 4.065555 4.957727 3.409354 3.889894 16 H 5.817733 5.468119 6.110150 2.159895 3.407919 17 H 3.282131 4.318822 2.036290 4.378917 3.148263 18 H 2.436185 3.577983 2.849912 4.827352 4.197714 19 H 2.446440 2.952600 3.642331 4.835484 4.590915 6 7 8 9 10 6 C 0.000000 7 C 1.409535 0.000000 8 C 2.432851 1.402880 0.000000 9 C 2.801043 2.424006 1.396018 0.000000 10 H 2.183086 3.435861 4.595878 4.837129 0.000000 11 H 3.410497 3.890917 3.409086 2.160108 4.739866 12 H 2.162667 3.419846 3.890972 3.407657 2.438469 13 C 1.499266 2.518627 3.805438 4.300199 1.109489 14 C 2.489585 1.484876 2.519962 3.794537 3.927644 15 H 3.420244 2.163329 1.088255 2.156604 5.549649 16 H 3.890280 3.410642 2.156239 1.089281 5.904795 17 H 2.165037 2.966105 4.256494 4.823730 1.809904 18 H 2.880698 2.157132 3.226298 4.437771 4.048999 19 H 3.428535 2.167712 2.656602 4.045300 5.002386 11 12 13 14 15 11 H 0.000000 12 H 2.481311 0.000000 13 C 4.671415 2.725430 0.000000 14 C 5.374491 4.650411 2.869694 0.000000 15 H 4.306276 4.979110 4.679742 2.742811 0.000000 16 H 2.486568 4.305138 5.389374 4.673049 2.481877 17 H 5.240394 3.319080 1.109815 3.095993 5.058619 18 H 5.898328 4.971789 2.943735 1.104528 3.448270 19 H 5.904728 5.548784 3.962382 1.103224 2.420583 16 17 18 19 16 H 0.000000 17 H 5.895307 0.000000 18 H 5.328881 2.755931 0.000000 19 H 4.733758 4.181039 1.767958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278904 0.8077564 0.6734003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1486061500 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000230 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.766803740889E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.000343959 -0.000009722 0.000231702 2 8 0.000452640 0.000547315 -0.000223051 3 8 0.000113222 0.000101807 0.000705024 4 6 -0.000180985 0.000067481 0.000196612 5 6 -0.000070458 -0.000144234 -0.000174749 6 6 0.000032442 -0.000161681 -0.000297916 7 6 -0.000079660 -0.000140811 -0.000183675 8 6 -0.000217078 0.000063056 0.000164112 9 6 -0.000307789 0.000130478 0.000395802 10 1 0.000045550 -0.000111127 -0.000018450 11 1 -0.000013870 0.000013055 0.000030730 12 1 -0.000000633 -0.000022742 -0.000024941 13 6 0.000046448 -0.000058150 -0.000442283 14 6 -0.000064861 -0.000262077 -0.000228014 15 1 -0.000022119 0.000014995 0.000024275 16 1 -0.000017090 0.000042279 0.000062636 17 1 -0.000037190 -0.000005814 -0.000157209 18 1 -0.000013743 -0.000048082 -0.000016986 19 1 -0.000008784 -0.000016026 -0.000043620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705024 RMS 0.000200123 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056325663 at pt 95 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 10.09047 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.062600 -0.290216 -0.012224 2 8 0 1.752153 -1.055934 -1.213582 3 8 0 1.674337 1.333389 -0.147677 4 6 0 -2.975068 0.168686 -0.568879 5 6 0 -1.959067 1.125905 -0.532693 6 6 0 -0.732602 0.829334 0.076497 7 6 0 -0.528040 -0.439421 0.655016 8 6 0 -1.550603 -1.399032 0.609032 9 6 0 -2.768416 -1.093740 -0.001173 10 1 0 0.238954 2.632993 -0.675666 11 1 0 -3.924652 0.401374 -1.047159 12 1 0 -2.119535 2.102399 -0.988087 13 6 0 0.360437 1.855302 0.106446 14 6 0 0.798901 -0.749870 1.244784 15 1 0 -1.390666 -2.385767 1.039275 16 1 0 -3.558043 -1.843001 -0.040986 17 1 0 0.425992 2.343077 1.101387 18 1 0 0.985077 -0.172246 2.167874 19 1 0 0.910340 -1.813761 1.515036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458069 0.000000 3 O 1.674870 2.617456 0.000000 4 C 5.089063 4.925643 4.811540 0.000000 5 C 4.295357 4.358576 3.659632 1.396366 0.000000 6 C 3.012377 3.375285 2.469348 2.425206 1.401172 7 C 2.679344 3.011814 2.938985 2.802796 2.430789 8 C 3.830231 3.787853 4.294062 2.423699 2.801015 9 C 4.897396 4.680481 5.064629 1.399541 2.421649 10 H 3.508702 4.023345 2.007004 4.051439 2.668905 11 H 6.115274 5.863237 5.746859 1.088395 2.157115 12 H 4.916011 5.001588 3.961203 2.155671 1.089345 13 C 2.741293 3.486351 1.436420 3.798201 2.514083 14 C 1.840730 2.654417 2.654299 4.286720 3.779464 15 H 4.173971 4.089148 4.963388 3.409064 3.889216 16 H 5.831260 5.494783 6.121980 2.159957 3.407772 17 H 3.294366 4.321003 2.034206 4.368636 3.136914 18 H 2.434708 3.578207 2.846716 4.825848 4.200743 19 H 2.445693 2.954371 3.640447 4.834170 4.590025 6 7 8 9 10 6 C 0.000000 7 C 1.409351 0.000000 8 C 2.432763 1.403069 0.000000 9 C 2.801568 2.424459 1.395930 0.000000 10 H 2.182397 3.434927 4.594582 4.836089 0.000000 11 H 3.411003 3.891184 3.408891 2.160170 4.738539 12 H 2.162780 3.419575 3.890307 3.407396 2.437542 13 C 1.499413 2.521125 3.807276 4.300947 1.109622 14 C 2.490839 1.484917 2.519080 3.794260 3.930067 15 H 3.420068 2.163340 1.088272 2.156400 5.548390 16 H 3.890797 3.411067 2.156258 1.089261 5.903773 17 H 2.164291 2.975184 4.260601 4.819916 1.810235 18 H 2.885730 2.156304 3.219420 4.432000 4.063469 19 H 3.428499 2.167344 2.655011 4.043583 5.002355 11 12 13 14 15 11 H 0.000000 12 H 2.481012 0.000000 13 C 4.669764 2.722007 0.000000 14 C 5.374972 4.651712 2.876627 0.000000 15 H 4.306094 4.978461 4.682221 2.740912 0.000000 16 H 2.486766 4.304937 5.390145 4.672377 2.481750 17 H 5.226334 3.302050 1.110013 3.118645 5.066169 18 H 5.896687 4.977220 2.958143 1.104720 3.437669 19 H 5.903288 5.548160 3.968443 1.103322 2.418299 16 17 18 19 16 H 0.000000 17 H 5.890739 0.000000 18 H 5.320754 2.788695 0.000000 19 H 4.731650 4.205354 1.768150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9336467 0.8048522 0.6713848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0507041140 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000475 -0.000188 -0.000332 Rot= 1.000000 0.000234 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.767862655662E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.000287140 -0.000011770 0.000193722 2 8 0.000389785 0.000475467 -0.000179646 3 8 0.000052635 0.000096203 0.000619380 4 6 -0.000148911 0.000062176 0.000170208 5 6 -0.000065396 -0.000123702 -0.000140867 6 6 0.000028499 -0.000134096 -0.000248576 7 6 -0.000069923 -0.000122330 -0.000154393 8 6 -0.000180313 0.000058492 0.000138285 9 6 -0.000255155 0.000113686 0.000334817 10 1 0.000046681 -0.000113058 -0.000003068 11 1 -0.000010634 0.000011655 0.000026560 12 1 -0.000001300 -0.000019796 -0.000020025 13 6 0.000058682 -0.000045651 -0.000395643 14 6 -0.000054157 -0.000229390 -0.000197836 15 1 -0.000018028 0.000013784 0.000020188 16 1 -0.000011507 0.000038024 0.000052593 17 1 -0.000028845 -0.000014171 -0.000159352 18 1 -0.000011781 -0.000044025 -0.000016951 19 1 -0.000007472 -0.000011497 -0.000039397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619380 RMS 0.000172658 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069331353 at pt 95 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 10.35625 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.066171 -0.290096 -0.009452 2 8 0 1.761176 -1.045262 -1.218917 3 8 0 1.679155 1.334051 -0.133610 4 6 0 -2.980633 0.170245 -0.563588 5 6 0 -1.960294 1.122995 -0.536949 6 6 0 -0.731992 0.824871 0.068410 7 6 0 -0.529398 -0.442499 0.650177 8 6 0 -1.556525 -1.397920 0.613561 9 6 0 -2.776604 -1.090268 0.009319 10 1 0 0.243819 2.617255 -0.702867 11 1 0 -3.931678 0.404925 -1.037970 12 1 0 -2.119090 2.098056 -0.996059 13 6 0 0.359404 1.852942 0.093394 14 6 0 0.797207 -0.757293 1.238513 15 1 0 -1.398462 -2.383371 1.047471 16 1 0 -3.569947 -1.835975 -0.021847 17 1 0 0.411509 2.357268 1.081074 18 1 0 0.981337 -0.185882 2.166096 19 1 0 0.907275 -1.823116 1.502030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458116 0.000000 3 O 1.674231 2.616437 0.000000 4 C 5.097962 4.938792 4.822132 0.000000 5 C 4.299709 4.360706 3.667808 1.396257 0.000000 6 C 3.013126 3.372016 2.472591 2.425767 1.401450 7 C 2.682408 3.017211 2.940774 2.803076 2.430536 8 C 3.839185 3.806505 4.300181 2.423409 2.800307 9 C 4.908472 4.701280 5.074597 1.399552 2.421427 10 H 3.500640 3.997838 2.007699 4.050228 2.668043 11 H 6.124957 5.877446 5.758697 1.088393 2.157082 12 H 4.918645 4.998657 3.969154 2.155399 1.089377 13 C 2.741576 3.476594 1.436148 3.797228 2.512201 14 C 1.840097 2.655395 2.652220 4.287187 3.780418 15 H 4.183607 4.112221 4.968491 3.408772 3.888527 16 H 5.844290 5.520786 6.133076 2.160021 3.407612 17 H 3.306915 4.323050 2.032082 4.358280 3.125200 18 H 2.433256 3.578407 2.843553 4.824439 4.203903 19 H 2.444948 2.955969 3.638519 4.832815 4.589113 6 7 8 9 10 6 C 0.000000 7 C 1.409157 0.000000 8 C 2.432662 1.403268 0.000000 9 C 2.802086 2.424921 1.395834 0.000000 10 H 2.181677 3.433756 4.593022 4.834862 0.000000 11 H 3.411513 3.891463 3.408690 2.160235 4.737243 12 H 2.162899 3.419303 3.889628 3.407128 2.436979 13 C 1.499566 2.523692 3.809129 4.301639 1.109760 14 C 2.492154 1.484962 2.518138 3.793931 3.932272 15 H 3.419877 2.163354 1.088289 2.156188 5.546803 16 H 3.891302 3.411500 2.156271 1.089239 5.902529 17 H 2.163636 2.984907 4.265344 4.816454 1.810568 18 H 2.890918 2.155501 3.212498 4.426254 4.078291 19 H 3.428455 2.166976 2.653389 4.041808 5.001864 11 12 13 14 15 11 H 0.000000 12 H 2.480711 0.000000 13 C 4.667989 2.718441 0.000000 14 C 5.375452 4.653075 2.883798 0.000000 15 H 4.305908 4.977801 4.684730 2.738903 0.000000 16 H 2.486964 4.304727 5.390843 4.671626 2.481618 17 H 5.212030 3.284143 1.110212 3.142298 5.074522 18 H 5.895152 4.982794 2.973162 1.104910 3.426912 19 H 5.901799 5.547515 3.974647 1.103420 2.415974 16 17 18 19 16 H 0.000000 17 H 5.886570 0.000000 18 H 5.312635 2.823046 0.000000 19 H 4.729469 4.230674 1.768334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9393450 0.8020530 0.6694235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9564513187 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.768773020943E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.000236672 -0.000014401 0.000160656 2 8 0.000328844 0.000411359 -0.000141423 3 8 -0.000001343 0.000093590 0.000542601 4 6 -0.000121148 0.000057013 0.000147097 5 6 -0.000060215 -0.000104962 -0.000110656 6 6 0.000025740 -0.000108087 -0.000205593 7 6 -0.000060255 -0.000105265 -0.000128941 8 6 -0.000147021 0.000053095 0.000113719 9 6 -0.000208196 0.000097015 0.000279880 10 1 0.000048269 -0.000116671 0.000013425 11 1 -0.000007798 0.000010344 0.000023046 12 1 -0.000001863 -0.000016942 -0.000015680 13 6 0.000071455 -0.000033199 -0.000353157 14 6 -0.000044698 -0.000198150 -0.000169311 15 1 -0.000014332 0.000012374 0.000016384 16 1 -0.000006891 0.000033645 0.000043590 17 1 -0.000020834 -0.000023551 -0.000163611 18 1 -0.000010110 -0.000039903 -0.000016875 19 1 -0.000006278 -0.000007303 -0.000035150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542601 RMS 0.000148466 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086993867 at pt 95 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 10.62203 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.069640 -0.290009 -0.006673 2 8 0 1.769971 -1.034564 -1.224094 3 8 0 1.683640 1.334612 -0.119275 4 6 0 -2.986066 0.171871 -0.558231 5 6 0 -1.961610 1.120233 -0.540824 6 6 0 -0.731410 0.820502 0.060543 7 6 0 -0.530688 -0.445499 0.645442 8 6 0 -1.562195 -1.396804 0.617918 9 6 0 -2.784443 -1.086838 0.019514 10 1 0 0.249224 2.600326 -0.731287 11 1 0 -3.938549 0.408541 -1.028718 12 1 0 -2.118882 2.093943 -1.003384 13 6 0 0.358500 1.850511 0.079712 14 6 0 0.795577 -0.764765 1.232262 15 1 0 -1.405879 -2.381013 1.055310 16 1 0 -3.581269 -1.829090 -0.003376 17 1 0 0.397140 2.372332 1.059108 18 1 0 0.977731 -0.199745 2.164363 19 1 0 0.904239 -1.832517 1.488878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458177 0.000000 3 O 1.673639 2.615545 0.000000 4 C 5.106634 4.951641 4.832267 0.000000 5 C 4.304077 4.362878 3.675801 1.396139 0.000000 6 C 3.013907 3.368749 2.475704 2.426330 1.401739 7 C 2.685356 3.022448 2.942250 2.803365 2.430284 8 C 3.847770 3.824599 4.305755 2.423113 2.799587 9 C 4.919121 4.721439 5.083940 1.399567 2.421197 10 H 3.491850 3.970889 2.008517 4.049005 2.667347 11 H 6.134402 5.891344 5.770070 1.088392 2.157043 12 H 4.921420 4.995943 3.977110 2.155117 1.089407 13 C 2.741767 3.466384 1.435878 3.796172 2.510235 14 C 1.839454 2.656298 2.650036 4.287653 3.781419 15 H 4.192772 4.134565 4.972992 3.408478 3.887828 16 H 5.856753 5.545917 6.143428 2.160087 3.407441 17 H 3.319820 4.324884 2.029909 4.347861 3.113075 18 H 2.431832 3.578576 2.840344 4.823100 4.207148 19 H 2.444210 2.957437 3.636527 4.831428 4.588192 6 7 8 9 10 6 C 0.000000 7 C 1.408955 0.000000 8 C 2.432553 1.403476 0.000000 9 C 2.802601 2.425389 1.395728 0.000000 10 H 2.180920 3.432302 4.591148 4.833427 0.000000 11 H 3.412029 3.891750 3.408481 2.160303 4.736014 12 H 2.163024 3.419028 3.888938 3.406855 2.436880 13 C 1.499730 2.526335 3.811008 4.302294 1.109903 14 C 2.493528 1.485014 2.517137 3.793551 3.934191 15 H 3.419674 2.163369 1.088308 2.155969 5.544821 16 H 3.891801 3.411939 2.156279 1.089217 5.901039 17 H 2.163085 2.995356 4.270835 4.813428 1.810905 18 H 2.896226 2.154726 3.205567 4.420550 4.093398 19 H 3.428410 2.166614 2.651737 4.039980 5.000827 11 12 13 14 15 11 H 0.000000 12 H 2.480405 0.000000 13 C 4.666104 2.714733 0.000000 14 C 5.375930 4.654502 2.891206 0.000000 15 H 4.305718 4.977131 4.687283 2.736782 0.000000 16 H 2.487161 4.304507 5.391488 4.670799 2.481483 17 H 5.197470 3.265232 1.110409 3.167035 5.083816 18 H 5.893690 4.988450 2.988773 1.105097 3.416069 19 H 5.900273 5.546865 3.980989 1.103519 2.413601 16 17 18 19 16 H 0.000000 17 H 5.882904 0.000000 18 H 5.304558 2.859065 0.000000 19 H 4.727220 4.257066 1.768510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449835 0.7993759 0.6675275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8668964883 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000248 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.769551503790E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.000192889 -0.000016969 0.000132174 2 8 0.000272259 0.000355314 -0.000108884 3 8 -0.000049938 0.000093920 0.000474286 4 6 -0.000097427 0.000052017 0.000126719 5 6 -0.000054640 -0.000088264 -0.000084707 6 6 0.000024095 -0.000083925 -0.000168761 7 6 -0.000051017 -0.000089837 -0.000107002 8 6 -0.000118003 0.000047384 0.000091662 9 6 -0.000167452 0.000081263 0.000231728 10 1 0.000050244 -0.000121907 0.000031291 11 1 -0.000005346 0.000009124 0.000020046 12 1 -0.000002256 -0.000014271 -0.000011983 13 6 0.000084509 -0.000021001 -0.000314448 14 6 -0.000036529 -0.000169359 -0.000143178 15 1 -0.000011144 0.000010875 0.000013035 16 1 -0.000003282 0.000029309 0.000035739 17 1 -0.000013070 -0.000034198 -0.000169927 18 1 -0.000008692 -0.000035880 -0.000016724 19 1 -0.000005201 -0.000003595 -0.000031067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474286 RMS 0.000127900 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110642809 at pt 142 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 10.88780 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.072994 -0.289967 -0.003884 2 8 0 1.778416 -1.023821 -1.229111 3 8 0 1.687795 1.335076 -0.104642 4 6 0 -2.991348 0.173554 -0.552802 5 6 0 -1.963010 1.117636 -0.544283 6 6 0 -0.730844 0.816243 0.052908 7 6 0 -0.531893 -0.448410 0.640819 8 6 0 -1.567572 -1.395703 0.622063 9 6 0 -2.791895 -1.083485 0.029364 10 1 0 0.255249 2.582058 -0.761000 11 1 0 -3.945257 0.412212 -1.019379 12 1 0 -2.118923 2.090094 -1.009997 13 6 0 0.357761 1.847989 0.065346 14 6 0 0.794019 -0.772244 1.226077 15 1 0 -1.412858 -2.378730 1.062723 16 1 0 -3.591955 -1.822417 0.014333 17 1 0 0.382931 2.388318 1.035322 18 1 0 0.974257 -0.213737 2.162685 19 1 0 0.901243 -1.841900 1.475688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458252 0.000000 3 O 1.673109 2.614773 0.000000 4 C 5.115049 4.964045 4.841938 0.000000 5 C 4.308445 4.364984 3.683604 1.396010 0.000000 6 C 3.014702 3.365381 2.478674 2.426894 1.402037 7 C 2.688156 3.027418 2.943391 2.803657 2.430034 8 C 3.855928 3.841975 4.310762 2.422811 2.798859 9 C 4.929292 4.740787 5.092644 1.399587 2.420962 10 H 3.482233 3.942274 2.009467 4.047794 2.666865 11 H 6.143584 5.904795 5.780977 1.088390 2.156999 12 H 4.924340 4.993368 3.985075 2.154828 1.089437 13 C 2.741838 3.455600 1.435607 3.795046 2.508194 14 C 1.838796 2.657118 2.647725 4.288117 3.782463 15 H 4.201397 4.156021 4.976861 3.408182 3.887121 16 H 5.868592 5.569990 6.153022 2.160155 3.407261 17 H 3.333088 4.326398 2.027685 4.337404 3.100519 18 H 2.430443 3.578713 2.837028 4.821814 4.210436 19 H 2.443487 2.958822 3.634458 4.830020 4.587274 6 7 8 9 10 6 C 0.000000 7 C 1.408747 0.000000 8 C 2.432438 1.403691 0.000000 9 C 2.803115 2.425862 1.395615 0.000000 10 H 2.180122 3.430514 4.588913 4.831767 0.000000 11 H 3.412549 3.892040 3.408265 2.160373 4.734896 12 H 2.163153 3.418752 3.888238 3.406577 2.437359 13 C 1.499905 2.529052 3.812923 4.302926 1.110051 14 C 2.494959 1.485072 2.516078 3.793122 3.935745 15 H 3.419462 2.163385 1.088329 2.155745 5.542379 16 H 3.892296 3.412383 2.156281 1.089193 5.899281 17 H 2.162649 3.006586 4.277156 4.810913 1.811245 18 H 2.901617 2.153981 3.198665 4.414910 4.108695 19 H 3.428371 2.166264 2.650059 4.038108 4.999149 11 12 13 14 15 11 H 0.000000 12 H 2.480096 0.000000 13 C 4.664123 2.710893 0.000000 14 C 5.376406 4.655989 2.898834 0.000000 15 H 4.305525 4.976453 4.689883 2.734554 0.000000 16 H 2.487357 4.304279 5.392100 4.669899 2.481345 17 H 5.182663 3.245233 1.110604 3.192888 5.094149 18 H 5.892280 4.994128 3.004931 1.105283 3.405206 19 H 5.898723 5.546225 3.987445 1.103616 2.411180 16 17 18 19 16 H 0.000000 17 H 5.879832 0.000000 18 H 5.296562 2.896775 0.000000 19 H 4.724909 4.284544 1.768675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9505561 0.7968366 0.6657095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7830727744 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.770215751764E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.000155912 -0.000019093 0.000107870 2 8 0.000222260 0.000307732 -0.000081943 3 8 -0.000093764 0.000096798 0.000414082 4 6 -0.000077581 0.000047287 0.000108809 5 6 -0.000048687 -0.000073818 -0.000063359 6 6 0.000023483 -0.000061925 -0.000137940 7 6 -0.000042534 -0.000076233 -0.000088400 8 6 -0.000093787 0.000041819 0.000072987 9 6 -0.000133288 0.000067145 0.000190907 10 1 0.000052452 -0.000128470 0.000050514 11 1 -0.000003285 0.000008002 0.000017466 12 1 -0.000002447 -0.000011871 -0.000008971 13 6 0.000097375 -0.000009325 -0.000279427 14 6 -0.000029654 -0.000143875 -0.000120170 15 1 -0.000008532 0.000009406 0.000010250 16 1 -0.000000661 0.000025201 0.000029120 17 1 -0.000005515 -0.000046181 -0.000177966 18 1 -0.000007492 -0.000032117 -0.000016483 19 1 -0.000004256 -0.000000483 -0.000027346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414082 RMS 0.000111285 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.141206452 at pt 188 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 11.15357 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.076221 -0.289977 -0.001085 2 8 0 1.786416 -1.013009 -1.233970 3 8 0 1.691609 1.335449 -0.089712 4 6 0 -2.996460 0.175283 -0.547314 5 6 0 -1.964476 1.115216 -0.547316 6 6 0 -0.730283 0.812104 0.045521 7 6 0 -0.533003 -0.451223 0.636324 8 6 0 -1.572635 -1.394633 0.625980 9 6 0 -2.798936 -1.080236 0.038833 10 1 0 0.261958 2.562340 -0.791971 11 1 0 -3.951778 0.415921 -1.009969 12 1 0 -2.119196 2.086530 -1.015876 13 6 0 0.357224 1.845349 0.050287 14 6 0 0.792541 -0.779695 1.219996 15 1 0 -1.419377 -2.376542 1.069684 16 1 0 -3.601980 -1.816003 0.031217 17 1 0 0.368948 2.405190 1.009612 18 1 0 0.970920 -0.227780 2.161074 19 1 0 0.898298 -1.851217 1.462548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458344 0.000000 3 O 1.672660 2.614109 0.000000 4 C 5.123175 4.975886 4.851121 0.000000 5 C 4.312791 4.366924 3.691187 1.395875 0.000000 6 C 3.015497 3.361832 2.481479 2.427458 1.402343 7 C 2.690787 3.032046 2.944185 2.803949 2.429784 8 C 3.863629 3.858534 4.315189 2.422505 2.798126 9 C 4.938953 4.759202 5.100692 1.399611 2.420724 10 H 3.471709 3.911835 2.010555 4.046627 2.666652 11 H 6.152471 5.917676 5.791392 1.088388 2.156949 12 H 4.927384 4.990843 3.993011 2.154532 1.089466 13 C 2.741753 3.444142 1.435333 3.793869 2.506095 14 C 1.838123 2.657851 2.645278 4.288577 3.783546 15 H 4.209454 4.176500 4.980091 3.407885 3.886412 16 H 5.879775 5.592880 6.161846 2.160224 3.407075 17 H 3.346672 4.327465 2.025411 4.326947 3.087543 18 H 2.429092 3.578818 2.833569 4.820573 4.213735 19 H 2.442784 2.960162 3.632312 4.828600 4.586366 6 7 8 9 10 6 C 0.000000 7 C 1.408533 0.000000 8 C 2.432320 1.403911 0.000000 9 C 2.803627 2.426336 1.395493 0.000000 10 H 2.179280 3.428346 4.586279 4.829873 0.000000 11 H 3.413070 3.892331 3.408043 2.160444 4.733942 12 H 2.163285 3.418474 3.887534 3.406298 2.438529 13 C 1.500096 2.531834 3.814874 4.303548 1.110203 14 C 2.496439 1.485137 2.514967 3.792648 3.936842 15 H 3.419243 2.163403 1.088350 2.155515 5.539423 16 H 3.892787 3.412828 2.156278 1.089169 5.897248 17 H 2.162337 3.018602 4.284341 4.808960 1.811586 18 H 2.907063 2.153270 3.191823 4.409354 4.124060 19 H 3.428341 2.165929 2.648363 4.036201 4.996726 11 12 13 14 15 11 H 0.000000 12 H 2.479783 0.000000 13 C 4.662070 2.706941 0.000000 14 C 5.376876 4.657529 2.906643 0.000000 15 H 4.305330 4.975773 4.692530 2.732232 0.000000 16 H 2.487551 4.304046 5.392694 4.668933 2.481204 17 H 5.167646 3.224129 1.110794 3.219811 5.105553 18 H 5.890910 4.999786 3.021573 1.105467 3.394382 19 H 5.897159 5.545602 3.993975 1.103710 2.408718 16 17 18 19 16 H 0.000000 17 H 5.877413 0.000000 18 H 5.288682 2.936114 0.000000 19 H 4.722547 4.313046 1.768830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9560561 0.7944463 0.6639811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7058547905 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000397 -0.000211 -0.000473 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.770784043838E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.000125908 -0.000020373 0.000087752 2 8 0.000180464 0.000268583 -0.000060542 3 8 -0.000132809 0.000101584 0.000361696 4 6 -0.000061556 0.000042895 0.000093421 5 6 -0.000042539 -0.000061701 -0.000046577 6 6 0.000023693 -0.000042304 -0.000113042 7 6 -0.000035136 -0.000064767 -0.000073051 8 6 -0.000074434 0.000036795 0.000058129 9 6 -0.000105863 0.000055301 0.000157573 10 1 0.000054648 -0.000135773 0.000070683 11 1 -0.000001626 0.000006996 0.000015265 12 1 -0.000002448 -0.000009810 -0.000006634 13 6 0.000109396 0.000001441 -0.000248325 14 6 -0.000024082 -0.000122390 -0.000100784 15 1 -0.000006504 0.000008075 0.000008055 16 1 0.000001065 0.000021498 0.000023749 17 1 0.000001798 -0.000059278 -0.000187082 18 1 -0.000006521 -0.000028775 -0.000016203 19 1 -0.000003455 0.000002004 -0.000024083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361696 RMS 0.000098779 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178438914 at pt 186 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 11.41933 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.079318 -0.290037 0.001722 2 8 0 1.793933 -1.002109 -1.238679 3 8 0 1.695057 1.335740 -0.074521 4 6 0 -3.001382 0.177050 -0.541789 5 6 0 -1.965984 1.112975 -0.549936 6 6 0 -0.729722 0.808091 0.038393 7 6 0 -0.534016 -0.453939 0.631970 8 6 0 -1.577389 -1.393599 0.629682 9 6 0 -2.805567 -1.077101 0.047914 10 1 0 0.269389 2.541117 -0.824050 11 1 0 -3.958086 0.419657 -1.000532 12 1 0 -2.119664 2.083254 -1.021042 13 6 0 0.356918 1.842551 0.034574 14 6 0 0.791145 -0.787097 1.214040 15 1 0 -1.425451 -2.374457 1.076210 16 1 0 -3.611354 -1.809863 0.047263 17 1 0 0.355279 2.422821 0.981966 18 1 0 0.967720 -0.241823 2.159534 19 1 0 0.895416 -1.860437 1.449509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458453 0.000000 3 O 1.672309 2.613537 0.000000 4 C 5.130993 4.987096 4.859778 0.000000 5 C 4.317087 4.368630 3.698495 1.395733 0.000000 6 C 3.016278 3.358060 2.484092 2.428017 1.402651 7 C 2.693249 3.036308 2.944630 2.804239 2.429538 8 C 3.870877 3.874254 4.319038 2.422197 2.797394 9 C 4.948101 4.776646 5.108072 1.399638 2.420486 10 H 3.460228 3.879511 2.011780 4.045544 2.666762 11 H 6.161041 5.929912 5.801270 1.088386 2.156895 12 H 4.930517 4.988293 4.000847 2.154234 1.089495 13 C 2.741473 3.431949 1.435053 3.792660 2.503958 14 C 1.837437 2.658504 2.642704 4.289030 3.784660 15 H 4.216959 4.196008 4.982701 3.407590 3.885705 16 H 5.890305 5.614556 6.169899 2.160295 3.406886 17 H 3.360474 4.327948 2.023096 4.316537 3.074196 18 H 2.427783 3.578898 2.829969 4.819375 4.217028 19 H 2.442103 2.961488 3.630101 4.827179 4.585473 6 7 8 9 10 6 C 0.000000 7 C 1.408316 0.000000 8 C 2.432200 1.404134 0.000000 9 C 2.804134 2.426808 1.395366 0.000000 10 H 2.178396 3.425758 4.583221 4.827750 0.000000 11 H 3.413588 3.892620 3.407816 2.160514 4.733211 12 H 2.163419 3.418198 3.886831 3.406020 2.440495 13 C 1.500303 2.534662 3.816852 4.304167 1.110356 14 C 2.497961 1.485211 2.513816 3.792136 3.937392 15 H 3.419022 2.163422 1.088373 2.155283 5.535914 16 H 3.893272 3.413271 2.156270 1.089144 5.894945 17 H 2.162154 3.031351 4.292361 4.807582 1.811923 18 H 2.912536 2.152593 3.185061 4.403899 4.139347 19 H 3.428317 2.165613 2.646662 4.034273 4.993461 11 12 13 14 15 11 H 0.000000 12 H 2.479470 0.000000 13 C 4.659971 2.702909 0.000000 14 C 5.377340 4.659111 2.914574 0.000000 15 H 4.305133 4.975096 4.695210 2.729837 0.000000 16 H 2.487742 4.303810 5.393280 4.667914 2.481062 17 H 5.152483 3.201982 1.110976 3.247678 5.117983 18 H 5.889579 5.005396 3.038610 1.105649 3.383635 19 H 5.895592 5.545000 4.000517 1.103800 2.406241 16 17 18 19 16 H 0.000000 17 H 5.875667 0.000000 18 H 5.280943 2.976924 0.000000 19 H 4.720151 4.342423 1.768975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614805 0.7922079 0.6623496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6357514508 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000372 -0.000219 -0.000509 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.771274717935E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.000102662 -0.000020844 0.000071787 2 8 0.000147765 0.000237686 -0.000044041 3 8 -0.000166692 0.000107366 0.000316887 4 6 -0.000049149 0.000039202 0.000080705 5 6 -0.000036800 -0.000051905 -0.000033969 6 6 0.000024571 -0.000025487 -0.000093745 7 6 -0.000028944 -0.000055372 -0.000060918 8 6 -0.000059873 0.000032496 0.000046921 9 6 -0.000084788 0.000045899 0.000131624 10 1 0.000056551 -0.000142990 0.000090942 11 1 -0.000000383 0.000006140 0.000013443 12 1 -0.000002307 -0.000008123 -0.000004891 13 6 0.000119902 0.000010932 -0.000221733 14 6 -0.000019754 -0.000105240 -0.000085338 15 1 -0.000005016 0.000006949 0.000006415 16 1 0.000002053 0.000018345 0.000019579 17 1 0.000008774 -0.000072978 -0.000196312 18 1 -0.000005761 -0.000025974 -0.000015939 19 1 -0.000002811 0.000003896 -0.000021415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316887 RMS 0.000090202 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.220266401 at pt 276 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 11.68509 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.082295 -0.290134 0.004537 2 8 0 1.800999 -0.991114 -1.243244 3 8 0 1.698105 1.335959 -0.059142 4 6 0 -3.006111 0.178857 -0.536249 5 6 0 -1.967512 1.110912 -0.552171 6 6 0 -0.729159 0.804197 0.031525 7 6 0 -0.534943 -0.456567 0.627762 8 6 0 -1.581861 -1.392597 0.633193 9 6 0 -2.811816 -1.074067 0.056624 10 1 0 0.277545 2.518398 -0.856989 11 1 0 -3.964168 0.423418 -0.991108 12 1 0 -2.120278 2.080260 -1.025548 13 6 0 0.356862 1.839553 0.018284 14 6 0 0.789830 -0.794444 1.208209 15 1 0 -1.431132 -2.372467 1.082349 16 1 0 -3.620131 -1.803979 0.062516 17 1 0 0.342017 2.441002 0.952461 18 1 0 0.964650 -0.255855 2.158062 19 1 0 0.892605 -1.869552 1.436571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458580 0.000000 3 O 1.672075 2.613035 0.000000 4 C 5.138509 4.997697 4.867871 0.000000 5 C 4.321318 4.370099 3.705465 1.395589 0.000000 6 C 3.017045 3.354083 2.486484 2.428565 1.402958 7 C 2.695560 3.040234 2.944739 2.804524 2.429297 8 C 3.877714 3.889208 4.322328 2.421890 2.796672 9 C 4.956771 4.793182 5.114784 1.399667 2.420251 10 H 3.447782 3.845358 2.013136 4.044592 2.667248 11 H 6.169294 5.941517 5.810562 1.088385 2.156838 12 H 4.933707 4.985694 4.008488 2.153937 1.089522 13 C 2.740963 3.419014 1.434760 3.791438 2.501809 14 C 1.836742 2.659090 2.640030 4.289478 3.785796 15 H 4.223974 4.214640 4.984732 3.407297 3.885008 16 H 5.900233 5.635105 6.177188 2.160366 3.406697 17 H 3.374350 4.327721 2.020752 4.306219 3.060552 18 H 2.426515 3.578961 2.826274 4.818218 4.220306 19 H 2.441443 2.962810 3.627849 4.825763 4.584597 6 7 8 9 10 6 C 0.000000 7 C 1.408099 0.000000 8 C 2.432079 1.404357 0.000000 9 C 2.804633 2.427273 1.395235 0.000000 10 H 2.177475 3.422724 4.579729 4.825417 0.000000 11 H 3.414097 3.892904 3.407588 2.160584 4.732765 12 H 2.163551 3.417925 3.886136 3.405745 2.443345 13 C 1.500526 2.537507 3.818842 4.304784 1.110507 14 C 2.499513 1.485296 2.512638 3.791595 3.937309 15 H 3.418800 2.163442 1.088396 2.155050 5.531833 16 H 3.893747 3.413709 2.156259 1.089119 5.892395 17 H 2.162099 3.044732 4.301130 4.806755 1.812252 18 H 2.918023 2.151948 3.178384 4.398545 4.154411 19 H 3.428295 2.165316 2.644973 4.032342 4.989271 11 12 13 14 15 11 H 0.000000 12 H 2.479162 0.000000 13 C 4.657855 2.698842 0.000000 14 C 5.377796 4.660722 2.922554 0.000000 15 H 4.304935 4.974428 4.697901 2.727393 0.000000 16 H 2.487928 4.303575 5.393863 4.666855 2.480918 17 H 5.137250 3.178923 1.111147 3.276288 5.131318 18 H 5.888288 5.010947 3.055943 1.105830 3.372977 19 H 5.894030 5.544413 4.006996 1.103888 2.403779 16 17 18 19 16 H 0.000000 17 H 5.874563 0.000000 18 H 5.273349 3.018971 0.000000 19 H 4.717745 4.372458 1.769112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668351 0.7901134 0.6608142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5727414270 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000346 -0.000229 -0.000541 Rot= 1.000000 0.000284 -0.000062 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.771705488577E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.000085639 -0.000020628 0.000059968 2 8 0.000124158 0.000214517 -0.000031672 3 8 -0.000194881 0.000113143 0.000279455 4 6 -0.000040180 0.000036260 0.000070916 5 6 -0.000031748 -0.000044175 -0.000024738 6 6 0.000025687 -0.000011549 -0.000079742 7 6 -0.000024060 -0.000048206 -0.000051808 8 6 -0.000049398 0.000029075 0.000038896 9 6 -0.000069521 0.000039027 0.000112369 10 1 0.000057898 -0.000149263 0.000110229 11 1 0.000000469 0.000005465 0.000012019 12 1 -0.000002097 -0.000006796 -0.000003630 13 6 0.000128341 0.000018758 -0.000200371 14 6 -0.000016546 -0.000092429 -0.000073807 15 1 -0.000003989 0.000006050 0.000005244 16 1 0.000002502 0.000015815 0.000016495 17 1 0.000015268 -0.000086567 -0.000204646 18 1 -0.000005211 -0.000023800 -0.000015780 19 1 -0.000002331 0.000005305 -0.000019396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279455 RMS 0.000084960 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262751551 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 11.95086 # 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 16 0 2.085171 -0.290252 0.007367 2 8 0 1.807717 -0.980028 -1.247663 3 8 0 1.700716 1.336117 -0.043675 4 6 0 -3.010661 0.180715 -0.530701 5 6 0 -1.969047 1.109024 -0.554056 6 6 0 -0.728603 0.800412 0.024908 7 6 0 -0.535801 -0.459124 0.623687 8 6 0 -1.586096 -1.391624 0.636540 9 6 0 -2.817735 -1.071111 0.065005 10 1 0 0.286398 2.494246 -0.890489 11 1 0 -3.970036 0.427222 -0.981713 12 1 0 -2.121001 2.077540 -1.029454 13 6 0 0.357058 1.836311 0.001519 14 6 0 0.788585 -0.801747 1.202476 15 1 0 -1.436491 -2.370565 1.088147 16 1 0 -3.628397 -1.798303 0.077061 17 1 0 0.329247 2.459480 0.921239 18 1 0 0.961685 -0.269902 2.156644 19 1 0 0.889865 -1.878578 1.423689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.458723 0.000000 3 O 1.671971 2.612579 0.000000 4 C 5.145759 5.007807 4.875369 0.000000 5 C 4.325489 4.371405 3.712037 1.395444 0.000000 6 C 3.017811 3.349974 2.488629 2.429098 1.403261 7 C 2.697751 3.043907 2.944532 2.804807 2.429066 8 C 3.884210 3.903537 4.325090 2.421588 2.795963 9 C 4.965033 4.808971 5.120836 1.399698 2.420020 10 H 3.434407 3.809536 2.014609 4.043819 2.668157 11 H 6.177263 5.952606 5.819230 1.088383 2.156780 12 H 4.936934 4.983088 4.015842 2.153647 1.089549 13 C 2.740196 3.405383 1.434452 3.790223 2.499675 14 C 1.836041 2.659623 2.637297 4.289919 3.786949 15 H 4.230590 4.232551 4.986239 3.407009 3.884326 16 H 5.909648 5.654715 6.183738 2.160436 3.406509 17 H 3.388135 4.326688 2.018398 4.296032 3.046701 18 H 2.425289 3.579016 2.822564 4.817096 4.223568 19 H 2.440800 2.964113 3.625590 4.824359 4.583734 6 7 8 9 10 6 C 0.000000 7 C 1.407885 0.000000 8 C 2.431956 1.404580 0.000000 9 C 2.805116 2.427731 1.395104 0.000000 10 H 2.176523 3.419230 4.575810 4.822902 0.000000 11 H 3.414592 3.893185 3.407361 2.160652 4.732668 12 H 2.163679 3.417660 3.885455 3.405478 2.447147 13 C 1.500764 2.540336 3.820820 4.305397 1.110653 14 C 2.501088 1.485391 2.511444 3.791035 3.936529 15 H 3.418579 2.163464 1.088419 2.154817 5.527181 16 H 3.894207 3.414140 2.156245 1.089094 5.889631 17 H 2.162167 3.058610 4.310522 4.806424 1.812568 18 H 2.923516 2.151331 3.171777 4.393280 4.169118 19 H 3.428268 2.165035 2.643315 4.030425 4.984093 11 12 13 14 15 11 H 0.000000 12 H 2.478862 0.000000 13 C 4.655751 2.694786 0.000000 14 C 5.378245 4.662349 2.930505 0.000000 15 H 4.304740 4.973774 4.700572 2.724927 0.000000 16 H 2.488108 4.303345 5.394439 4.665770 2.480772 17 H 5.122025 3.155122 1.111305 3.305403 5.145389 18 H 5.887032 5.016439 3.073479 1.106011 3.362398 19 H 5.892479 5.543834 4.013334 1.103974 2.401369 16 17 18 19 16 H 0.000000 17 H 5.874037 0.000000 18 H 5.265883 3.061982 0.000000 19 H 4.715352 4.402897 1.769242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9721360 0.7881451 0.6593649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5162510851 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000321 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.772092796099E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.000074042 -0.000019885 0.000052209 2 8 0.000108835 0.000198298 -0.000022658 3 8 -0.000217150 0.000118087 0.000249114 4 6 -0.000034238 0.000034303 0.000064093 5 6 -0.000027740 -0.000038229 -0.000018026 6 6 0.000026779 -0.000000538 -0.000070427 7 6 -0.000020392 -0.000043060 -0.000045467 8 6 -0.000042388 0.000026487 0.000033361 9 6 -0.000059092 0.000034383 0.000098963 10 1 0.000058533 -0.000153968 0.000127571 11 1 0.000000997 0.000004984 0.000011012 12 1 -0.000001879 -0.000005777 -0.000002730 13 6 0.000134439 0.000024608 -0.000184755 14 6 -0.000014288 -0.000083675 -0.000065894 15 1 -0.000003329 0.000005358 0.000004438 16 1 0.000002593 0.000013895 0.000014342 17 1 0.000021142 -0.000099346 -0.000211316 18 1 -0.000004860 -0.000022287 -0.000015808 19 1 -0.000002003 0.000006361 -0.000018022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249114 RMS 0.000082194 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301237632 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 12.21663 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001395 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 16 0 2.028536 -0.270899 -0.276176 2 8 0 1.777511 -1.375363 -1.139746 3 8 0 1.741299 1.136456 -0.436874 4 6 0 -2.820329 0.158545 -0.747919 5 6 0 -1.980033 1.183233 -0.479037 6 6 0 -0.805919 1.011750 0.374765 7 6 0 -0.531212 -0.326147 0.903950 8 6 0 -1.470020 -1.393736 0.560388 9 6 0 -2.556646 -1.162933 -0.211494 10 1 0 -0.006648 2.972416 0.010962 11 1 0 -3.703070 0.286636 -1.370708 12 1 0 -2.154072 2.181346 -0.882183 13 6 0 0.070897 2.040045 0.556480 14 6 0 0.625474 -0.611005 1.579749 15 1 0 -1.256388 -2.385647 0.957722 16 1 0 -3.260983 -1.957560 -0.457901 17 1 0 0.847680 2.051141 1.313221 18 1 0 1.205250 0.140788 2.102332 19 1 0 0.860542 -1.616751 1.903787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424293 0.000000 3 O 1.445329 2.608558 0.000000 4 C 4.890650 4.862771 4.675630 0.000000 5 C 4.268990 4.593701 3.721865 1.352177 0.000000 6 C 3.178529 3.829643 2.676310 2.458907 1.461823 7 C 2.819230 3.256954 3.016840 2.864202 2.507980 8 C 3.768355 3.665686 4.208203 2.438151 2.825118 9 C 4.671596 4.437533 4.879582 1.450374 2.430753 10 H 3.839728 4.838444 2.574223 4.050996 2.708417 11 H 5.861754 5.731697 5.588864 1.087890 2.137246 12 H 4.886201 5.307906 4.057587 2.133928 1.090433 13 C 3.141040 4.177886 2.143238 3.687911 2.452087 14 C 2.351321 3.050752 2.892310 4.228925 3.774461 15 H 4.096998 3.824211 4.830760 3.439191 3.914696 16 H 5.554896 5.117645 5.881855 2.180869 3.392030 17 H 3.051634 4.315387 2.167496 4.613513 3.458527 18 H 2.550409 3.624537 2.779618 4.932498 4.230388 19 H 2.815628 3.187819 3.719486 4.871553 4.646141 6 7 8 9 10 6 C 0.000000 7 C 1.464741 0.000000 8 C 2.502368 1.462581 0.000000 9 C 2.852716 2.459026 1.352712 0.000000 10 H 2.148348 3.457327 4.637522 4.863444 0.000000 11 H 3.459183 3.950982 3.396954 2.181585 4.773464 12 H 2.182977 3.480153 3.915374 3.434543 2.456610 13 C 1.363531 2.466198 3.763681 4.213411 1.083013 14 C 2.476733 1.369588 2.458222 3.693110 3.962522 15 H 3.476358 2.184105 1.089679 2.133722 5.582745 16 H 3.941760 3.459451 2.135969 1.090064 5.925808 17 H 2.166893 2.778550 4.219676 4.923866 1.809559 18 H 2.790675 2.160890 3.448104 4.604926 3.722989 19 H 3.467566 2.145300 2.699254 4.044446 5.039370 11 12 13 14 15 11 H 0.000000 12 H 2.495591 0.000000 13 C 4.585991 2.653338 0.000000 14 C 5.314814 4.645881 2.895290 0.000000 15 H 4.306848 5.004849 4.637826 2.660390 0.000000 16 H 2.462737 4.305323 5.302003 4.590183 2.491114 17 H 5.570123 3.721192 1.084515 2.684666 4.923268 18 H 6.014556 4.935205 2.698814 1.083709 3.708459 19 H 5.930578 5.592411 3.976296 1.082488 2.442874 16 17 18 19 16 H 0.000000 17 H 6.007301 0.000000 18 H 5.559235 2.097618 0.000000 19 H 4.762425 3.715153 1.801994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6488190 0.8074186 0.6867743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7008411336 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= 0.012940 0.005899 0.008284 Rot= 0.999984 -0.005559 -0.000729 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.553311102379E-02 A.U. after 18 cycles NFock= 17 Conv=0.82D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.001147108 -0.000593639 -0.001539739 2 8 0.000204755 -0.000369734 -0.000122160 3 8 0.001649907 -0.000052189 -0.000829762 4 6 -0.000067762 -0.000152054 -0.000078904 5 6 -0.000109386 0.000091831 0.000050377 6 6 -0.000480346 -0.000027355 0.000178207 7 6 -0.000369306 0.000127084 0.000070978 8 6 0.000066016 -0.000029143 0.000018492 9 6 -0.000052369 -0.000010622 -0.000113900 10 1 -0.000214184 0.000097770 0.000217766 11 1 0.000004461 -0.000016346 -0.000018289 12 1 -0.000020239 -0.000000705 -0.000010367 13 6 -0.000846020 0.000839201 0.000951242 14 6 -0.000601341 0.000089714 0.001214751 15 1 0.000002158 -0.000007957 -0.000010545 16 1 0.000004657 -0.000004956 -0.000012970 17 1 -0.000151105 0.000060701 -0.000104259 18 1 -0.000076100 -0.000052737 0.000001838 19 1 -0.000090904 0.000011135 0.000137244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649907 RMS 0.000468158 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004353 at pt 14 Maximum DWI gradient std dev = 0.088786457 at pt 17 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.26571 # 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 16 0 2.033689 -0.272139 -0.283478 2 8 0 1.779450 -1.378765 -1.140962 3 8 0 1.757400 1.132642 -0.444158 4 6 0 -2.820773 0.158273 -0.749082 5 6 0 -1.983100 1.183574 -0.479160 6 6 0 -0.808572 1.015260 0.377393 7 6 0 -0.532260 -0.325819 0.907141 8 6 0 -1.470678 -1.394498 0.559662 9 6 0 -2.556298 -1.164184 -0.212179 10 1 0 -0.031552 2.986401 0.033943 11 1 0 -3.702797 0.284414 -1.373397 12 1 0 -2.157389 2.181488 -0.882806 13 6 0 0.055138 2.048460 0.568031 14 6 0 0.614136 -0.609759 1.593716 15 1 0 -1.256118 -2.386466 0.956519 16 1 0 -3.260291 -1.958649 -0.459878 17 1 0 0.847720 2.052635 1.307619 18 1 0 1.204594 0.143319 2.101605 19 1 0 0.850601 -1.614487 1.919174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422863 0.000000 3 O 1.440682 2.606375 0.000000 4 C 4.895696 4.866016 4.690633 0.000000 5 C 4.276913 4.600038 3.741010 1.351220 0.000000 6 C 3.189450 3.838570 2.696838 2.460147 1.463396 7 C 2.829230 3.263039 3.032434 2.866132 2.510983 8 C 3.775071 3.668202 4.220732 2.438578 2.826337 9 C 4.676409 4.439301 4.892567 1.451587 2.431420 10 H 3.870925 4.869785 2.620181 4.048603 2.705918 11 H 5.865573 5.733692 5.603278 1.087955 2.136705 12 H 4.893323 5.314203 4.076525 2.133392 1.090477 13 C 3.166214 4.199974 2.181958 3.684896 2.449296 14 C 2.377598 3.070471 2.914781 4.228141 3.776042 15 H 4.102535 3.824861 4.840176 3.439900 3.915975 16 H 5.558925 5.118509 5.893517 2.181324 3.391925 17 H 3.056581 4.317196 2.177757 4.612642 3.458524 18 H 2.559028 3.627870 2.786622 4.932567 4.231296 19 H 2.837828 3.206674 3.735551 4.872500 4.648765 6 7 8 9 10 6 C 0.000000 7 C 1.468153 0.000000 8 C 2.505701 1.464051 0.000000 9 C 2.855191 2.460175 1.351796 0.000000 10 H 2.146418 3.461789 4.641092 4.864387 0.000000 11 H 3.460627 3.952916 3.396736 2.182046 4.770679 12 H 2.183460 3.483037 3.916627 3.435461 2.451019 13 C 1.360088 2.469257 3.765919 4.213004 1.082819 14 C 2.478755 1.366100 2.455918 3.690568 3.972678 15 H 3.479572 2.184645 1.089739 2.133142 5.587343 16 H 3.944120 3.460784 2.135519 1.090017 5.926393 17 H 2.164433 2.778807 4.221035 4.923926 1.807564 18 H 2.790345 2.159513 3.449572 4.605156 3.726445 19 H 3.470665 2.144104 2.699075 4.043810 5.049798 11 12 13 14 15 11 H 0.000000 12 H 2.495568 0.000000 13 C 4.582911 2.649132 0.000000 14 C 5.314058 4.648179 2.903556 0.000000 15 H 4.306779 5.006157 4.641000 2.657171 0.000000 16 H 2.462044 4.305346 5.301470 4.587803 2.491167 17 H 5.569709 3.720920 1.084064 2.687891 4.924939 18 H 6.014818 4.935967 2.702343 1.083383 3.710274 19 H 5.931297 5.595402 3.984411 1.082274 2.441500 16 17 18 19 16 H 0.000000 17 H 6.007512 0.000000 18 H 5.560095 2.098395 0.000000 19 H 4.762118 3.717768 1.802353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396732 0.8037856 0.6844561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3075270171 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000393 0.000184 0.000274 Rot= 1.000000 -0.000031 0.000033 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.584908090457E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.62D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.001768093 -0.000639922 -0.002442863 2 8 0.000329279 -0.000589994 -0.000202383 3 8 0.002646949 -0.000393591 -0.001225770 4 6 -0.000083785 -0.000130748 -0.000138111 5 6 -0.000306504 0.000086993 0.000048590 6 6 -0.000531344 0.000216104 0.000314861 7 6 -0.000345887 0.000138887 0.000272719 8 6 -0.000001414 -0.000062294 -0.000033635 9 6 -0.000010031 -0.000095713 -0.000141826 10 1 -0.000287442 0.000114103 0.000297901 11 1 0.000005634 -0.000024845 -0.000028720 12 1 -0.000035887 0.000000280 -0.000007762 13 6 -0.001664552 0.001152997 0.001445441 14 6 -0.001195886 0.000186048 0.001781072 15 1 0.000003506 -0.000008970 -0.000014248 16 1 0.000008914 -0.000010979 -0.000022843 17 1 -0.000111145 0.000058864 -0.000098068 18 1 -0.000062822 -0.000022323 0.000004291 19 1 -0.000125676 0.000025103 0.000191355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002646949 RMS 0.000732515 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001794 at pt 14 Maximum DWI gradient std dev = 0.040343803 at pt 25 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.53142 # 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 16 0 2.039017 -0.273573 -0.290917 2 8 0 1.781462 -1.382444 -1.142269 3 8 0 1.773612 1.129245 -0.451280 4 6 0 -2.821314 0.157837 -0.750287 5 6 0 -1.986356 1.183941 -0.478993 6 6 0 -0.811628 1.018595 0.380165 7 6 0 -0.533687 -0.325228 0.910288 8 6 0 -1.471320 -1.395102 0.559002 9 6 0 -2.555960 -1.165427 -0.213059 10 1 0 -0.056803 3.000068 0.057382 11 1 0 -3.702469 0.282088 -1.376310 12 1 0 -2.161037 2.181641 -0.883098 13 6 0 0.039820 2.056595 0.579515 14 6 0 0.602957 -0.608098 1.607549 15 1 0 -1.255724 -2.387140 0.955267 16 1 0 -3.259329 -1.959934 -0.462198 17 1 0 0.846616 2.054880 1.303058 18 1 0 1.203005 0.146003 2.101874 19 1 0 0.839951 -1.611727 1.935355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421524 0.000000 3 O 1.436682 2.605016 0.000000 4 C 4.901015 4.869462 4.705995 0.000000 5 C 4.285248 4.606812 3.760468 1.350424 0.000000 6 C 3.200973 3.847975 2.717906 2.461232 1.464745 7 C 2.839783 3.269650 3.048440 2.867769 2.513551 8 C 3.781885 3.670841 4.233508 2.438922 2.827395 9 C 4.681376 4.441144 4.905861 1.452603 2.432016 10 H 3.902627 4.901509 2.666296 4.046372 2.703551 11 H 5.869540 5.735760 5.617902 1.088015 2.136249 12 H 4.900939 5.321012 4.095787 2.132929 1.090513 13 C 3.191257 4.221948 2.220034 3.682356 2.446907 14 C 2.403819 3.090305 2.937273 4.227491 3.777514 15 H 4.107975 3.825385 4.849765 3.440478 3.917084 16 H 5.562878 5.119137 5.905391 2.181698 3.391857 17 H 3.063375 4.320735 2.189480 4.611801 3.458319 18 H 2.569126 3.632524 2.794809 4.932556 4.232046 19 H 2.860892 3.226575 3.752423 4.873283 4.651113 6 7 8 9 10 6 C 0.000000 7 C 1.471102 0.000000 8 C 2.508608 1.465329 0.000000 9 C 2.857370 2.461185 1.351026 0.000000 10 H 2.144804 3.465899 4.644352 4.865211 0.000000 11 H 3.461879 3.954559 3.396531 2.182415 4.767994 12 H 2.183899 3.485526 3.917710 3.436245 2.445839 13 C 1.357258 2.472125 3.768047 4.212799 1.082635 14 C 2.480656 1.363140 2.453866 3.688359 3.982105 15 H 3.482383 2.185141 1.089792 2.132646 5.591566 16 H 3.946194 3.461951 2.135148 1.089971 5.926867 17 H 2.162265 2.779283 4.222419 4.924075 1.805894 18 H 2.790062 2.158248 3.450721 4.605278 3.729979 19 H 3.473460 2.143064 2.698749 4.043152 5.059604 11 12 13 14 15 11 H 0.000000 12 H 2.495510 0.000000 13 C 4.580268 2.645496 0.000000 14 C 5.313431 4.650337 2.911111 0.000000 15 H 4.306691 5.007288 4.643964 2.654272 0.000000 16 H 2.461430 4.305350 5.301137 4.585692 2.491213 17 H 5.569199 3.720393 1.083714 2.691381 4.926695 18 H 6.014978 4.936665 2.705723 1.083089 3.711720 19 H 5.931883 5.598146 3.991879 1.082078 2.440019 16 17 18 19 16 H 0.000000 17 H 6.007798 0.000000 18 H 5.560742 2.099745 0.000000 19 H 4.761680 3.720732 1.802540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305454 0.8000618 0.6820661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9077641383 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000424 0.000194 0.000306 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.627437616015E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.03D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.002188889 -0.000766943 -0.003004338 2 8 0.000410715 -0.000770613 -0.000268273 3 8 0.003219177 -0.000468825 -0.001405329 4 6 -0.000109886 -0.000149396 -0.000177614 5 6 -0.000442652 0.000090054 0.000093249 6 6 -0.000631462 0.000320371 0.000414936 7 6 -0.000400619 0.000182981 0.000373200 8 6 -0.000033535 -0.000057332 -0.000050460 9 6 0.000008295 -0.000141082 -0.000188024 10 1 -0.000332682 0.000126395 0.000346229 11 1 0.000006932 -0.000031064 -0.000037496 12 1 -0.000049126 0.000000986 -0.000002145 13 6 -0.002028453 0.001285212 0.001703255 14 6 -0.001491766 0.000302493 0.002085829 15 1 0.000005922 -0.000007854 -0.000017068 16 1 0.000014679 -0.000016802 -0.000032530 17 1 -0.000110474 0.000064992 -0.000081991 18 1 -0.000070908 -0.000003586 0.000018753 19 1 -0.000153048 0.000040012 0.000229816 ------------------------------------------------------------------- Cartesian Forces: Max 0.003219177 RMS 0.000886946 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001227 at pt 14 Maximum DWI gradient std dev = 0.022645836 at pt 25 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 0.79715 # 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 16 0 2.044558 -0.275217 -0.298546 2 8 0 1.783563 -1.386437 -1.143699 3 8 0 1.790001 1.126272 -0.458109 4 6 0 -2.821991 0.157214 -0.751547 5 6 0 -1.989920 1.184342 -0.478455 6 6 0 -0.815175 1.021793 0.383135 7 6 0 -0.535559 -0.324326 0.913445 8 6 0 -1.471966 -1.395529 0.558414 9 6 0 -2.555610 -1.166703 -0.214194 10 1 0 -0.081964 3.013199 0.081004 11 1 0 -3.702116 0.279617 -1.379475 12 1 0 -2.165213 2.181839 -0.882870 13 6 0 0.025034 2.064329 0.590865 14 6 0 0.591929 -0.605864 1.621206 15 1 0 -1.255191 -2.387634 0.953987 16 1 0 -3.258005 -1.961490 -0.464985 17 1 0 0.844289 2.057680 1.299765 18 1 0 1.200356 0.149108 2.103163 19 1 0 0.828720 -1.608281 1.952243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.420286 0.000000 3 O 1.433328 2.604570 0.000000 4 C 4.906679 4.873168 4.721827 0.000000 5 C 4.294146 4.614177 3.780422 1.349783 0.000000 6 C 3.213253 3.858009 2.739626 2.462176 1.465874 7 C 2.851025 3.276927 3.064903 2.869120 2.515677 8 C 3.788855 3.673655 4.246555 2.439174 2.828269 9 C 4.686513 4.443049 4.919508 1.453431 2.432540 10 H 3.934442 4.933243 2.712082 4.044446 2.701483 11 H 5.873713 5.737943 5.632858 1.088070 2.135879 12 H 4.909249 5.328551 4.115624 2.132536 1.090541 13 C 3.216054 4.243692 2.257301 3.680313 2.444967 14 C 2.430001 3.110303 2.959598 4.226948 3.778804 15 H 4.113330 3.825795 4.859500 3.440924 3.918001 16 H 5.566722 5.119448 5.917490 2.182002 3.391825 17 H 3.072076 4.326049 2.202728 4.610993 3.457966 18 H 2.580879 3.638701 2.804041 4.932414 4.232532 19 H 2.884679 3.247430 3.769832 4.873925 4.653146 6 7 8 9 10 6 C 0.000000 7 C 1.473584 0.000000 8 C 2.511084 1.466417 0.000000 9 C 2.859271 2.462066 1.350395 0.000000 10 H 2.143497 3.469551 4.647247 4.865968 0.000000 11 H 3.462954 3.955921 3.396335 2.182704 4.765603 12 H 2.184280 3.487604 3.918603 3.436898 2.441340 13 C 1.354984 2.474671 3.769970 4.212767 1.082479 14 C 2.482343 1.360669 2.452093 3.686493 3.990485 15 H 3.484779 2.185578 1.089836 2.132231 5.595316 16 H 3.948001 3.462959 2.134852 1.089928 5.927299 17 H 2.160345 2.779780 4.223658 4.924228 1.804534 18 H 2.789703 2.157075 3.451588 4.605299 3.733162 19 H 3.475886 2.142172 2.698367 4.042540 5.068428 11 12 13 14 15 11 H 0.000000 12 H 2.495423 0.000000 13 C 4.578109 2.642515 0.000000 14 C 5.312907 4.652259 2.917688 0.000000 15 H 4.306590 5.008220 4.646591 2.651743 0.000000 16 H 2.460911 4.305345 5.300979 4.583875 2.491254 17 H 5.568629 3.719733 1.083403 2.694712 4.928305 18 H 6.014984 4.937150 2.708598 1.082796 3.712866 19 H 5.932367 5.600581 3.998415 1.081894 2.438564 16 17 18 19 16 H 0.000000 17 H 6.008069 0.000000 18 H 5.561205 2.101162 0.000000 19 H 4.761205 3.723605 1.802583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214825 0.7962287 0.6795925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5018075911 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.675519849835E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.67D-08 Max=9.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.002421701 -0.000855910 -0.003292400 2 8 0.000459131 -0.000883049 -0.000314510 3 8 0.003499251 -0.000481245 -0.001437080 4 6 -0.000133572 -0.000166611 -0.000200549 5 6 -0.000546242 0.000091379 0.000148391 6 6 -0.000710944 0.000375192 0.000482478 7 6 -0.000451482 0.000225994 0.000434586 8 6 -0.000054397 -0.000038230 -0.000054562 9 6 0.000025891 -0.000170668 -0.000232528 10 1 -0.000345133 0.000122645 0.000362437 11 1 0.000007423 -0.000034817 -0.000042915 12 1 -0.000060205 0.000002024 0.000005906 13 6 -0.002162493 0.001290997 0.001793860 14 6 -0.001622373 0.000413972 0.002183811 15 1 0.000008159 -0.000005455 -0.000018104 16 1 0.000020898 -0.000021721 -0.000041126 17 1 -0.000110101 0.000068476 -0.000058830 18 1 -0.000078468 0.000013578 0.000033417 19 1 -0.000167045 0.000053449 0.000247716 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499251 RMS 0.000959033 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000841 at pt 33 Maximum DWI gradient std dev = 0.015908994 at pt 25 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.06290 # 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 16 0 2.050291 -0.277051 -0.306329 2 8 0 1.785756 -1.390680 -1.145256 3 8 0 1.806590 1.123594 -0.464629 4 6 0 -2.822809 0.156429 -0.752855 5 6 0 -1.993835 1.184784 -0.477544 6 6 0 -0.819208 1.024905 0.386319 7 6 0 -0.537853 -0.323124 0.916664 8 6 0 -1.472620 -1.395785 0.557895 9 6 0 -2.555209 -1.168026 -0.215594 10 1 0 -0.106664 3.025616 0.104423 11 1 0 -3.701779 0.277008 -1.382835 12 1 0 -2.169987 2.182117 -0.882047 13 6 0 0.010718 2.071651 0.602049 14 6 0 0.581056 -0.603051 1.634610 15 1 0 -1.254528 -2.387945 0.952712 16 1 0 -3.256281 -1.963325 -0.468282 17 1 0 0.840868 2.060873 1.297692 18 1 0 1.196770 0.152713 2.105310 19 1 0 0.817148 -1.604155 1.969532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419136 0.000000 3 O 1.430475 2.604854 0.000000 4 C 4.912676 4.877129 4.738124 0.000000 5 C 4.303630 4.622139 3.800940 1.349262 0.000000 6 C 3.226278 3.868670 2.762004 2.463003 1.466823 7 C 2.862922 3.284867 3.081782 2.870241 2.517437 8 C 3.795965 3.676651 4.259818 2.439352 2.828981 9 C 4.691770 4.444978 4.933441 1.454111 2.432997 10 H 3.965953 4.964537 2.757181 4.042846 2.699771 11 H 5.878108 5.740267 5.648180 1.088119 2.135575 12 H 4.918304 5.336859 4.136167 2.132201 1.090562 13 C 3.240588 4.265158 2.293854 3.678684 2.443417 14 C 2.456047 3.130386 2.981617 4.226475 3.779896 15 H 4.118602 3.826138 4.869313 3.441265 3.918750 16 H 5.570408 5.119409 5.929734 2.182254 3.391820 17 H 3.082447 4.332901 2.217405 4.610225 3.457533 18 H 2.594070 3.646252 2.814086 4.932153 4.232761 19 H 2.908846 3.268896 3.787447 4.874457 4.654889 6 7 8 9 10 6 C 0.000000 7 C 1.475672 0.000000 8 C 2.513190 1.467346 0.000000 9 C 2.860935 2.462843 1.349873 0.000000 10 H 2.142435 3.472711 4.649759 4.866664 0.000000 11 H 3.463881 3.957054 3.396147 2.182933 4.763573 12 H 2.184605 3.489335 3.919328 3.437443 2.437604 13 C 1.353143 2.476866 3.771652 4.212842 1.082339 14 C 2.483789 1.358589 2.450578 3.684917 3.997706 15 H 3.486811 2.185957 1.089875 2.131880 5.598556 16 H 3.949580 3.463839 2.134616 1.089886 5.927698 17 H 2.158630 2.780197 4.224691 4.924344 1.803451 18 H 2.789232 2.155973 3.452244 4.605247 3.735781 19 H 3.477957 2.141402 2.697995 4.042002 5.076105 11 12 13 14 15 11 H 0.000000 12 H 2.495319 0.000000 13 C 4.576368 2.640117 0.000000 14 C 5.312453 4.653919 2.923269 0.000000 15 H 4.306483 5.008980 4.648851 2.649567 0.000000 16 H 2.460481 4.305337 5.300936 4.582320 2.491293 17 H 5.568037 3.719034 1.083136 2.697685 4.929673 18 H 6.014847 4.937392 2.710874 1.082516 3.713797 19 H 5.932777 5.602708 4.003985 1.081722 2.437230 16 17 18 19 16 H 0.000000 17 H 6.008283 0.000000 18 H 5.561534 2.102377 0.000000 19 H 4.760753 3.726173 1.802536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125536 0.7922977 0.6770431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0922807250 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.725524002826E-02 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.002518551 -0.000914117 -0.003380301 2 8 0.000483220 -0.000936929 -0.000346560 3 8 0.003583338 -0.000465153 -0.001380663 4 6 -0.000154259 -0.000179812 -0.000210227 5 6 -0.000623293 0.000092887 0.000204197 6 6 -0.000771488 0.000397340 0.000524970 7 6 -0.000495543 0.000264009 0.000469377 8 6 -0.000066601 -0.000014144 -0.000050658 9 6 0.000044016 -0.000188817 -0.000272575 10 1 -0.000335542 0.000111397 0.000355091 11 1 0.000007054 -0.000036711 -0.000045367 12 1 -0.000069433 0.000003331 0.000014943 13 6 -0.002151385 0.001223844 0.001776249 14 6 -0.001640332 0.000509505 0.002147657 15 1 0.000009984 -0.000002619 -0.000017827 16 1 0.000027078 -0.000025588 -0.000048499 17 1 -0.000110612 0.000069265 -0.000034984 18 1 -0.000084647 0.000027949 0.000045385 19 1 -0.000170107 0.000064363 0.000249793 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583338 RMS 0.000975610 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= -0.0002800406 Current lowest Hessian eigenvalue = 0.0000101035 Pt 51 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000565 at pt 67 Maximum DWI gradient std dev = 0.012459841 at pt 71 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 1.32865 # 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 16 0 2.056202 -0.279068 -0.314220 2 8 0 1.788041 -1.395110 -1.146954 3 8 0 1.823401 1.121112 -0.470835 4 6 0 -2.823777 0.155502 -0.754199 5 6 0 -1.998143 1.185281 -0.476254 6 6 0 -0.823731 1.027970 0.389725 7 6 0 -0.540557 -0.321630 0.919987 8 6 0 -1.473285 -1.395881 0.557445 9 6 0 -2.554726 -1.169411 -0.217273 10 1 0 -0.130619 3.037218 0.127303 11 1 0 -3.701502 0.274267 -1.386331 12 1 0 -2.175435 2.182508 -0.880561 13 6 0 -0.003173 2.078569 0.613026 14 6 0 0.570352 -0.599663 1.647696 15 1 0 -1.253743 -2.388075 0.951467 16 1 0 -3.254112 -1.965445 -0.472134 17 1 0 0.836450 2.064339 1.296782 18 1 0 1.192346 0.156877 2.108175 19 1 0 0.805457 -1.599370 1.986938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418064 0.000000 3 O 1.428016 2.605717 0.000000 4 C 4.919007 4.881344 4.754888 0.000000 5 C 4.313732 4.630707 3.822086 1.348840 0.000000 6 C 3.240047 3.879955 2.785058 2.463726 1.467620 7 C 2.875454 3.293474 3.099062 2.871175 2.518893 8 C 3.803203 3.679841 4.273261 2.439473 2.829560 9 C 4.697102 4.446895 4.947604 1.454673 2.433400 10 H 3.996859 4.995050 2.801325 4.041588 2.698444 11 H 5.882751 5.742752 5.663906 1.088163 2.135327 12 H 4.928169 5.345976 4.157538 2.131916 1.090577 13 C 3.264853 4.286307 2.329775 3.677404 2.442212 14 C 2.481864 3.150488 3.003227 4.226048 3.780788 15 H 4.123786 3.826461 4.879155 3.441524 3.919361 16 H 5.573889 5.118981 5.942051 2.182468 3.391836 17 H 3.094298 4.341101 2.233432 4.609495 3.457067 18 H 2.608505 3.655049 2.824761 4.931778 4.232742 19 H 2.933068 3.290664 3.804981 4.874909 4.656368 6 7 8 9 10 6 C 0.000000 7 C 1.477425 0.000000 8 C 2.514976 1.468140 0.000000 9 C 2.862389 2.463528 1.349440 0.000000 10 H 2.141577 3.475379 4.651898 4.867316 0.000000 11 H 3.464680 3.958000 3.395969 2.183117 4.761953 12 H 2.184877 3.490774 3.919916 3.437903 2.434665 13 C 1.351643 2.478702 3.773079 4.212980 1.082210 14 C 2.484985 1.356828 2.449299 3.683590 4.003731 15 H 3.488528 2.186280 1.089908 2.131584 5.601291 16 H 3.950960 3.464608 2.134427 1.089846 5.928084 17 H 2.157085 2.780462 4.225473 4.924386 1.802608 18 H 2.788627 2.154928 3.452741 4.605139 3.737707 19 H 3.479692 2.140738 2.697689 4.041564 5.082561 11 12 13 14 15 11 H 0.000000 12 H 2.495209 0.000000 13 C 4.574995 2.638243 0.000000 14 C 5.312044 4.655310 2.927866 0.000000 15 H 4.306377 5.009598 4.650739 2.647730 0.000000 16 H 2.460126 4.305330 5.300965 4.581000 2.491331 17 H 5.567447 3.718365 1.082908 2.700159 4.930734 18 H 6.014575 4.937375 2.712496 1.082253 3.714581 19 H 5.933139 5.604540 4.008585 1.081560 2.436095 16 17 18 19 16 H 0.000000 17 H 6.008404 0.000000 18 H 5.561766 2.103196 0.000000 19 H 4.760372 3.728276 1.802439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6038086 0.7882777 0.6744214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6809898672 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.775090350203E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.002519427 -0.000945527 -0.003323827 2 8 0.000489107 -0.000942592 -0.000368837 3 8 0.003538442 -0.000442454 -0.001276087 4 6 -0.000171262 -0.000187045 -0.000209287 5 6 -0.000678973 0.000094620 0.000254364 6 6 -0.000812624 0.000400273 0.000547998 7 6 -0.000528917 0.000293767 0.000486697 8 6 -0.000072815 0.000009374 -0.000042738 9 6 0.000062967 -0.000198906 -0.000305726 10 1 -0.000312359 0.000097314 0.000331820 11 1 0.000005945 -0.000037191 -0.000045331 12 1 -0.000076916 0.000004737 0.000023932 13 6 -0.002056463 0.001119800 0.001689473 14 6 -0.001586613 0.000582682 0.002028017 15 1 0.000011338 0.000000168 -0.000016692 16 1 0.000032869 -0.000028318 -0.000054514 17 1 -0.000110014 0.000067623 -0.000013265 18 1 -0.000088392 0.000039574 0.000053819 19 1 -0.000164747 0.000072101 0.000240185 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538442 RMS 0.000955751 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000369 at pt 33 Maximum DWI gradient std dev = 0.010560081 at pt 71 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 1.59441 # 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 16 0 2.062282 -0.281264 -0.322167 2 8 0 1.790415 -1.399660 -1.148813 3 8 0 1.840450 1.118738 -0.476731 4 6 0 -2.824905 0.154453 -0.755562 5 6 0 -2.002878 1.185843 -0.474581 6 6 0 -0.828748 1.031023 0.393361 7 6 0 -0.543660 -0.319853 0.923445 8 6 0 -1.473961 -1.395830 0.557062 9 6 0 -2.554130 -1.170867 -0.219239 10 1 0 -0.153637 3.047971 0.149356 11 1 0 -3.701330 0.271399 -1.389902 12 1 0 -2.181621 2.183036 -0.878361 13 6 0 -0.016686 2.085107 0.623750 14 6 0 0.559834 -0.595725 1.660408 15 1 0 -1.252842 -2.388029 0.950269 16 1 0 -3.251462 -1.967853 -0.476579 17 1 0 0.831133 2.067995 1.296941 18 1 0 1.187179 0.161624 2.111636 19 1 0 0.793848 -1.593969 2.004194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417062 0.000000 3 O 1.425871 2.607015 0.000000 4 C 4.925675 4.885805 4.772120 0.000000 5 C 4.324485 4.639881 3.843915 1.348497 0.000000 6 C 3.254556 3.891855 2.808802 2.464354 1.468290 7 C 2.888594 3.302749 3.116732 2.871952 2.520102 8 C 3.810553 3.683229 4.286852 2.439551 2.830032 9 C 4.702473 4.448767 4.961948 1.455141 2.433755 10 H 4.026964 5.024540 2.844346 4.040668 2.697501 11 H 5.887675 5.745418 5.680069 1.088202 2.135124 12 H 4.938911 5.355924 4.179843 2.131676 1.090587 13 C 3.288857 4.307110 2.365139 3.676414 2.441305 14 C 2.507357 3.170546 3.024355 4.225651 3.781489 15 H 4.128873 3.826804 4.888987 3.441723 3.919862 16 H 5.577123 5.118131 5.954377 2.182651 3.391868 17 H 3.107452 4.350468 2.250716 4.608799 3.456603 18 H 2.623995 3.664973 2.835925 4.931297 4.232495 19 H 2.957038 3.312455 3.822191 4.875305 4.657613 6 7 8 9 10 6 C 0.000000 7 C 1.478895 0.000000 8 C 2.516489 1.468817 0.000000 9 C 2.863659 2.464131 1.349080 0.000000 10 H 2.140885 3.477581 4.653692 4.867938 0.000000 11 H 3.465369 3.958791 3.395805 2.183266 4.760755 12 H 2.185103 3.491973 3.920396 3.438295 2.432495 13 C 1.350413 2.480192 3.774258 4.213149 1.082087 14 C 2.485935 1.355329 2.448236 3.682476 4.008595 15 H 3.489974 2.186552 1.089937 2.131333 5.603553 16 H 3.952164 3.465279 2.134276 1.089808 5.928474 17 H 2.155684 2.780535 4.225987 4.924331 1.801964 18 H 2.787882 2.153932 3.453119 4.604987 3.738894 19 H 3.481118 2.140168 2.697481 4.041240 5.087805 11 12 13 14 15 11 H 0.000000 12 H 2.495104 0.000000 13 C 4.573940 2.636830 0.000000 14 C 5.311667 4.656440 2.931534 0.000000 15 H 4.306280 5.010105 4.652272 2.646213 0.000000 16 H 2.459835 4.305330 5.301036 4.579893 2.491370 17 H 5.566875 3.717776 1.082716 2.702058 4.931459 18 H 6.014178 4.937105 2.713463 1.082010 3.715267 19 H 5.933473 5.606095 4.012255 1.081408 2.435206 16 17 18 19 16 H 0.000000 17 H 6.008413 0.000000 18 H 5.561930 2.103509 0.000000 19 H 4.760100 3.729823 1.802321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952855 0.7841776 0.6717291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2692882983 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.822745608139E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.89D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.002455759 -0.000956248 -0.003166403 2 8 0.000481334 -0.000911535 -0.000384913 3 8 0.003411195 -0.000421738 -0.001149825 4 6 -0.000184536 -0.000188262 -0.000199958 5 6 -0.000716849 0.000096195 0.000296033 6 6 -0.000835443 0.000391929 0.000555609 7 6 -0.000550336 0.000314296 0.000491281 8 6 -0.000074683 0.000029676 -0.000033616 9 6 0.000081746 -0.000202990 -0.000330576 10 1 -0.000282328 0.000083312 0.000299264 11 1 0.000004310 -0.000036620 -0.000043387 12 1 -0.000082696 0.000006014 0.000032143 13 6 -0.001917098 0.001002674 0.001561016 14 6 -0.001489643 0.000631280 0.001861213 15 1 0.000012289 0.000002644 -0.000015136 16 1 0.000038008 -0.000029907 -0.000059050 17 1 -0.000107833 0.000064386 0.000004636 18 1 -0.000089591 0.000048389 0.000058861 19 1 -0.000153604 0.000076507 0.000222807 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411195 RMS 0.000912946 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000230 at pt 33 Maximum DWI gradient std dev = 0.009177154 at pt 71 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 1.86017 # 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 16 0 2.068525 -0.283646 -0.330106 2 8 0 1.792871 -1.404265 -1.150858 3 8 0 1.857748 1.116398 -0.482327 4 6 0 -2.826203 0.153297 -0.756923 5 6 0 -2.008072 1.186481 -0.472522 6 6 0 -0.834254 1.034093 0.397226 7 6 0 -0.547149 -0.317805 0.927059 8 6 0 -1.474642 -1.395644 0.556743 9 6 0 -2.553398 -1.172398 -0.221493 10 1 0 -0.175624 3.057892 0.170355 11 1 0 -3.701303 0.268413 -1.393484 12 1 0 -2.188598 2.183717 -0.875412 13 6 0 -0.029865 2.091304 0.634167 14 6 0 0.549523 -0.591274 1.672694 15 1 0 -1.251822 -2.387817 0.949122 16 1 0 -3.248303 -1.970545 -0.481636 17 1 0 0.825014 2.071799 1.298043 18 1 0 1.181359 0.166948 2.115587 19 1 0 0.782494 -1.588016 2.021066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416123 0.000000 3 O 1.423980 2.608617 0.000000 4 C 4.932692 4.890504 4.789819 0.000000 5 C 4.335919 4.649652 3.866468 1.348218 0.000000 6 C 3.269797 3.904349 2.833242 2.464899 1.468854 7 C 2.902306 3.312677 3.134778 2.872599 2.521110 8 C 3.817993 3.686817 4.300563 2.439601 2.830424 9 C 4.707850 4.450566 4.976428 1.455533 2.434072 10 H 4.056173 5.052862 2.886173 4.040061 2.696913 11 H 5.892915 5.748275 5.696695 1.088238 2.134959 12 H 4.950589 5.366710 4.203166 2.131475 1.090592 13 C 3.312620 4.327549 2.400017 3.675665 2.440649 14 C 2.532432 3.190504 3.044948 4.225275 3.782017 15 H 4.133843 3.827198 4.898774 3.441878 3.920279 16 H 5.580076 5.116832 5.966655 2.182809 3.391912 17 H 3.121748 4.360835 2.269151 4.608137 3.456163 18 H 2.640362 3.675911 2.847475 4.930726 4.232047 19 H 2.980481 3.334026 3.838880 4.875663 4.658655 6 7 8 9 10 6 C 0.000000 7 C 1.480129 0.000000 8 C 2.517770 1.469393 0.000000 9 C 2.864765 2.464658 1.348779 0.000000 10 H 2.140333 3.479362 4.655183 4.868543 0.000000 11 H 3.465960 3.959452 3.395657 2.183389 4.759958 12 H 2.185290 3.492975 3.920794 3.438634 2.431024 13 C 1.349399 2.481366 3.775207 4.213328 1.081970 14 C 2.486659 1.354048 2.447366 3.681545 4.012390 15 H 3.491192 2.186779 1.089962 2.131122 5.605393 16 H 3.953212 3.465863 2.134154 1.089773 5.928881 17 H 2.154408 2.780407 4.226240 4.924173 1.801482 18 H 2.787006 2.152980 3.453408 4.604802 3.739371 19 H 3.482267 2.139682 2.697390 4.041038 5.091914 11 12 13 14 15 11 H 0.000000 12 H 2.495007 0.000000 13 C 4.573156 2.635811 0.000000 14 C 5.311311 4.657331 2.934358 0.000000 15 H 4.306195 5.010529 4.653483 2.644989 0.000000 16 H 2.459595 4.305337 5.301130 4.578975 2.491409 17 H 5.566333 3.717297 1.082557 2.703371 4.931852 18 H 6.013673 4.936603 2.713820 1.081791 3.715889 19 H 5.933794 5.607401 4.015074 1.081265 2.434581 16 17 18 19 16 H 0.000000 17 H 6.008304 0.000000 18 H 5.562045 2.103287 0.000000 19 H 4.759955 3.730793 1.802200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5870130 0.7800063 0.6689669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8581810161 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.867632842034E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.002351079 -0.000951837 -0.002942410 2 8 0.000463537 -0.000854551 -0.000397008 3 8 0.003234219 -0.000405696 -0.001018439 4 6 -0.000194415 -0.000184322 -0.000184174 5 6 -0.000739621 0.000097061 0.000328253 6 6 -0.000841670 0.000377052 0.000550782 7 6 -0.000559625 0.000325931 0.000485405 8 6 -0.000073130 0.000045832 -0.000025363 9 6 0.000098914 -0.000202286 -0.000346423 10 1 -0.000250312 0.000070850 0.000262630 11 1 0.000002340 -0.000035299 -0.000040082 12 1 -0.000086821 0.000006965 0.000039144 13 6 -0.001758741 0.000887246 0.001410454 14 6 -0.001369314 0.000656079 0.001672659 15 1 0.000012961 0.000004699 -0.000013521 16 1 0.000042288 -0.000030408 -0.000061992 17 1 -0.000104117 0.000060411 0.000018030 18 1 -0.000088527 0.000054476 0.000061067 19 1 -0.000139045 0.000077797 0.000200987 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234219 RMS 0.000856732 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008105527 at pt 71 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 2.12592 # 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 16 0 2.074924 -0.286219 -0.337971 2 8 0 1.795396 -1.408859 -1.153120 3 8 0 1.875299 1.114028 -0.487636 4 6 0 -2.827686 0.152052 -0.758253 5 6 0 -2.013745 1.187199 -0.470074 6 6 0 -0.840237 1.037203 0.401311 7 6 0 -0.550998 -0.315499 0.930829 8 6 0 -1.475320 -1.395333 0.556475 9 6 0 -2.552517 -1.174005 -0.224027 10 1 0 -0.196571 3.067043 0.190139 11 1 0 -3.701463 0.265320 -1.397014 12 1 0 -2.196407 2.184560 -0.871695 13 6 0 -0.042755 2.097214 0.644221 14 6 0 0.539441 -0.586363 1.684514 15 1 0 -1.250674 -2.387450 0.948015 16 1 0 -3.244624 -1.973509 -0.487304 17 1 0 0.818191 2.075741 1.299933 18 1 0 1.174970 0.172816 2.119942 19 1 0 0.771534 -1.581591 2.037353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415247 0.000000 3 O 1.422301 2.610404 0.000000 4 C 4.940072 4.895432 4.807983 0.000000 5 C 4.348060 4.660002 3.889771 1.347990 0.000000 6 C 3.285749 3.917402 2.858367 2.465367 1.469330 7 C 2.916536 3.323228 3.153174 2.873136 2.521955 8 C 3.825494 3.690594 4.314361 2.439632 2.830755 9 C 4.713212 4.452272 4.991006 1.455864 2.434358 10 H 4.084478 5.079959 2.926823 4.039726 2.696631 11 H 5.898510 5.751332 5.713803 1.088270 2.134824 12 H 4.963253 5.378323 4.227568 2.131308 1.090594 13 C 3.336169 4.347618 2.434479 3.675110 2.440201 14 C 2.556999 3.210310 3.064976 4.224915 3.782397 15 H 4.138664 3.827657 4.908477 3.442003 3.920634 16 H 5.582727 5.115070 5.978837 2.182947 3.391966 17 H 3.137031 4.372052 2.288618 4.607508 3.455762 18 H 2.657436 3.687758 2.859335 4.930080 4.231436 19 H 3.003162 3.355182 3.854896 4.875993 4.659524 6 7 8 9 10 6 C 0.000000 7 C 1.481165 0.000000 8 C 2.518856 1.469882 0.000000 9 C 2.865727 2.465117 1.348526 0.000000 10 H 2.139895 3.480781 4.656416 4.869138 0.000000 11 H 3.466467 3.960004 3.395527 2.183490 4.759514 12 H 2.185446 3.493818 3.921132 3.438931 2.430146 13 C 1.348557 2.482265 3.775954 4.213506 1.081859 14 C 2.487184 1.352947 2.446664 3.680769 4.015252 15 H 3.492218 2.186966 1.089984 2.130945 5.606871 16 H 3.954124 3.466369 2.134057 1.089740 5.929310 17 H 2.153245 2.780098 4.226260 4.923919 1.801129 18 H 2.786021 2.152070 3.453629 4.604593 3.739226 19 H 3.483176 2.139270 2.697414 4.040950 5.095020 11 12 13 14 15 11 H 0.000000 12 H 2.494922 0.000000 13 C 4.572594 2.635118 0.000000 14 C 5.310974 4.658013 2.936451 0.000000 15 H 4.306125 5.010892 4.654414 2.644023 0.000000 16 H 2.459396 4.305352 5.301236 4.578222 2.491450 17 H 5.565826 3.716936 1.082427 2.704145 4.931949 18 H 6.013080 4.935908 2.713653 1.081594 3.716466 19 H 5.934109 5.608487 4.017150 1.081130 2.434212 16 17 18 19 16 H 0.000000 17 H 6.008087 0.000000 18 H 5.562126 2.102577 0.000000 19 H 4.759938 3.731225 1.802089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5790136 0.7757734 0.6661350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4484405800 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.909318011497E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.71D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.002222472 -0.000936643 -0.002679113 2 8 0.000438735 -0.000781276 -0.000406252 3 8 0.003030372 -0.000394187 -0.000891510 4 6 -0.000201517 -0.000176369 -0.000163583 5 6 -0.000749581 0.000096720 0.000351036 6 6 -0.000833405 0.000358558 0.000535794 7 6 -0.000557264 0.000329641 0.000470346 8 6 -0.000068663 0.000057843 -0.000019497 9 6 0.000113113 -0.000197671 -0.000353108 10 1 -0.000219443 0.000060422 0.000225709 11 1 0.000000187 -0.000033466 -0.000035875 12 1 -0.000089371 0.000007456 0.000044711 13 6 -0.001597429 0.000781687 0.001251810 14 6 -0.001239368 0.000660001 0.001479573 15 1 0.000013486 0.000006314 -0.000012131 16 1 0.000045558 -0.000029919 -0.000063281 17 1 -0.000099210 0.000056362 0.000026940 18 1 -0.000085672 0.000058043 0.000061091 19 1 -0.000123001 0.000076484 0.000177340 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030372 RMS 0.000793813 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007252091 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 2.39168 # 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 16 0 2.081477 -0.288992 -0.345693 2 8 0 1.797979 -1.413382 -1.155626 3 8 0 1.893102 1.111575 -0.492671 4 6 0 -2.829369 0.150732 -0.759521 5 6 0 -2.019910 1.188000 -0.467240 6 6 0 -0.846676 1.040368 0.405596 7 6 0 -0.555176 -0.312951 0.934739 8 6 0 -1.475980 -1.394909 0.556241 9 6 0 -2.551482 -1.175682 -0.226822 10 1 0 -0.216543 3.075511 0.208613 11 1 0 -3.701854 0.262131 -1.400422 12 1 0 -2.205072 2.185564 -0.867207 13 6 0 -0.055406 2.102896 0.653861 14 6 0 0.529608 -0.581050 1.695835 15 1 0 -1.249379 -2.386941 0.946921 16 1 0 -3.240431 -1.976726 -0.493551 17 1 0 0.810755 2.079841 1.302438 18 1 0 1.168094 0.179178 2.124625 19 1 0 0.761067 -1.574780 2.052899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414431 0.000000 3 O 1.420801 2.612272 0.000000 4 C 4.947830 4.900581 4.826610 0.000000 5 C 4.360924 4.670904 3.913841 1.347804 0.000000 6 C 3.302381 3.930967 2.884154 2.465770 1.469734 7 C 2.931215 3.334353 3.171883 2.873581 2.522666 8 C 3.833020 3.694541 4.328209 2.439650 2.831041 9 C 4.718544 4.453873 5.005651 1.456146 2.434617 10 H 4.111938 5.105840 2.966386 4.039614 2.696593 11 H 5.904500 5.754601 5.731414 1.088300 2.134713 12 H 4.976938 5.390734 4.253089 2.131170 1.090593 13 C 3.359540 4.367321 2.468590 3.674706 2.439914 14 C 2.580975 3.229918 3.084421 4.224570 3.782654 15 H 4.143289 3.828173 4.918051 3.442106 3.920940 16 H 5.585071 5.112854 5.990891 2.183068 3.392028 17 H 3.153163 4.383982 2.308989 4.606912 3.455403 18 H 2.675056 3.700413 2.871453 4.929383 4.230704 19 H 3.024893 3.375777 3.870134 4.876302 4.660246 6 7 8 9 10 6 C 0.000000 7 C 1.482038 0.000000 8 C 2.519780 1.470297 0.000000 9 C 2.866564 2.465514 1.348314 0.000000 10 H 2.139551 3.481897 4.657433 4.869721 0.000000 11 H 3.466900 3.960465 3.395413 2.183575 4.759359 12 H 2.185576 3.494530 3.921424 3.439195 2.429742 13 C 1.347854 2.482938 3.776534 4.213677 1.081753 14 C 2.487542 1.351998 2.446104 3.680123 4.017338 15 H 3.493086 2.187121 1.090003 2.130796 5.608050 16 H 3.954919 3.466807 2.133978 1.089710 5.929758 17 H 2.152187 2.779645 4.226093 4.923586 1.800876 18 H 2.784961 2.151204 3.453796 4.604366 3.738592 19 H 3.483883 2.138923 2.697539 4.040963 5.097285 11 12 13 14 15 11 H 0.000000 12 H 2.494849 0.000000 13 C 4.572208 2.634681 0.000000 14 C 5.310652 4.658520 2.937944 0.000000 15 H 4.306070 5.011208 4.655115 2.643276 0.000000 16 H 2.459228 4.305374 5.301345 4.577610 2.491491 17 H 5.565355 3.716686 1.082321 2.704467 4.931803 18 H 6.012424 4.935068 2.713078 1.081421 3.717005 19 H 5.934419 5.609384 4.018612 1.081003 2.434067 16 17 18 19 16 H 0.000000 17 H 6.007780 0.000000 18 H 5.562181 2.101476 0.000000 19 H 4.760037 3.731208 1.801994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5713060 0.7714887 0.6632332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0406881603 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.947651221890E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.002081862 -0.000913874 -0.002398065 2 8 0.000409534 -0.000699665 -0.000412847 3 8 0.002815580 -0.000386010 -0.000773861 4 6 -0.000206613 -0.000165563 -0.000139562 5 6 -0.000748761 0.000094870 0.000364846 6 6 -0.000813020 0.000338253 0.000512564 7 6 -0.000544313 0.000326722 0.000447144 8 6 -0.000061559 0.000066136 -0.000016977 9 6 0.000123317 -0.000189839 -0.000351016 10 1 -0.000191449 0.000051956 0.000190988 11 1 -0.000002059 -0.000031316 -0.000031122 12 1 -0.000090461 0.000007419 0.000048778 13 6 -0.001442750 0.000689467 0.001094997 14 6 -0.001109061 0.000647203 0.001293036 15 1 0.000014014 0.000007517 -0.000011166 16 1 0.000047729 -0.000028582 -0.000062946 17 1 -0.000093542 0.000052627 0.000031906 18 1 -0.000081549 0.000059452 0.000059540 19 1 -0.000106898 0.000073228 0.000153764 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815580 RMS 0.000728838 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006580228 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 2.65744 # 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 16 0 2.088179 -0.291974 -0.353205 2 8 0 1.800604 -1.417781 -1.158402 3 8 0 1.911154 1.108997 -0.497444 4 6 0 -2.831272 0.149352 -0.760689 5 6 0 -2.026575 1.188881 -0.464030 6 6 0 -0.853542 1.043600 0.410051 7 6 0 -0.559637 -0.310179 0.938752 8 6 0 -1.476600 -1.394383 0.556009 9 6 0 -2.550298 -1.177420 -0.229845 10 1 0 -0.235652 3.083396 0.225741 11 1 0 -3.702524 0.258859 -1.403637 12 1 0 -2.214602 2.186717 -0.861966 13 6 0 -0.067866 2.108413 0.663042 14 6 0 0.520040 -0.575395 1.706631 15 1 0 -1.247904 -2.386304 0.945794 16 1 0 -3.235754 -1.980168 -0.500313 17 1 0 0.802793 2.084134 1.305382 18 1 0 1.160805 0.185973 2.129577 19 1 0 0.751159 -1.567667 2.067593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413677 0.000000 3 O 1.419458 2.614134 0.000000 4 C 4.955986 4.905951 4.845701 0.000000 5 C 4.374518 4.682322 3.938680 1.347651 0.000000 6 C 3.319644 3.944988 2.910561 2.466115 1.470078 7 C 2.946254 3.345980 3.190851 2.873950 2.523268 8 C 3.840524 3.698624 4.342068 2.439661 2.831290 9 C 4.723843 4.455372 5.020345 1.456388 2.434853 10 H 4.138657 5.130573 3.004999 4.039666 2.696734 11 H 5.910927 5.758097 5.749547 1.088327 2.134621 12 H 4.991660 5.403902 4.279745 2.131055 1.090589 13 C 3.382772 4.386671 2.502415 3.674418 2.439749 14 C 2.604287 3.249288 3.103276 4.224241 3.782815 15 H 4.147658 3.828718 4.927445 3.442192 3.921209 16 H 5.587119 5.110212 6.002800 2.183175 3.392094 17 H 3.170018 4.396507 2.330137 4.606350 3.455086 18 H 2.693077 3.713783 2.883789 4.928656 4.229895 19 H 3.045534 3.395710 3.884525 4.876591 4.660845 6 7 8 9 10 6 C 0.000000 7 C 1.482775 0.000000 8 C 2.520568 1.470650 0.000000 9 C 2.867294 2.465858 1.348134 0.000000 10 H 2.139281 3.482772 4.658275 4.870287 0.000000 11 H 3.467272 3.960849 3.395315 2.183647 4.759420 12 H 2.185687 3.495137 3.921680 3.439431 2.429688 13 C 1.347264 2.483434 3.776979 4.213836 1.081654 14 C 2.487769 1.351178 2.445658 3.679585 4.018813 15 H 3.493821 2.187248 1.090019 2.130671 5.608988 16 H 3.955612 3.467185 2.133913 1.089683 5.930214 17 H 2.151227 2.779095 4.225787 4.923198 1.800699 18 H 2.783862 2.150384 3.453917 4.604128 3.737611 19 H 3.484427 2.138632 2.697744 4.041055 5.098882 11 12 13 14 15 11 H 0.000000 12 H 2.494785 0.000000 13 C 4.571953 2.634438 0.000000 14 C 5.310348 4.658887 2.938969 0.000000 15 H 4.306028 5.011489 4.655633 2.642705 0.000000 16 H 2.459087 4.305400 5.301454 4.577115 2.491531 17 H 5.564916 3.716530 1.082237 2.704449 4.931478 18 H 6.011729 4.934134 2.712219 1.081270 3.717503 19 H 5.934722 5.610121 4.019594 1.080885 2.434101 16 17 18 19 16 H 0.000000 17 H 6.007408 0.000000 18 H 5.562214 2.100115 0.000000 19 H 4.760229 3.730856 1.801918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5639071 0.7671621 0.6602618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6354668680 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.982667091785E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.001937304 -0.000885670 -0.002115764 2 8 0.000378106 -0.000616052 -0.000416540 3 8 0.002600718 -0.000379700 -0.000667262 4 6 -0.000210496 -0.000152988 -0.000113252 5 6 -0.000738991 0.000091469 0.000370418 6 6 -0.000783042 0.000317215 0.000482823 7 6 -0.000522362 0.000318546 0.000417035 8 6 -0.000052025 0.000071252 -0.000018203 9 6 0.000128964 -0.000179429 -0.000341062 10 1 -0.000167042 0.000045136 0.000159873 11 1 -0.000004360 -0.000029002 -0.000026075 12 1 -0.000090234 0.000006862 0.000051377 13 6 -0.001299801 0.000611027 0.000946728 14 6 -0.000984346 0.000622313 0.001119579 15 1 0.000014637 0.000008366 -0.000010742 16 1 0.000048774 -0.000026573 -0.000061121 17 1 -0.000087521 0.000049346 0.000033750 18 1 -0.000076615 0.000059160 0.000056926 19 1 -0.000091669 0.000068723 0.000131513 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600718 RMS 0.000664936 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006079185 at pt 71 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 2.92320 # 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 16 0 2.095021 -0.295169 -0.360448 2 8 0 1.803260 -1.422011 -1.161467 3 8 0 1.929448 1.106261 -0.501959 4 6 0 -2.833420 0.147927 -0.761714 5 6 0 -2.033734 1.189835 -0.460461 6 6 0 -0.860797 1.046905 0.414632 7 6 0 -0.564329 -0.307200 0.942819 8 6 0 -1.477152 -1.393764 0.555744 9 6 0 -2.548981 -1.179207 -0.233054 10 1 0 -0.254041 3.090800 0.241541 11 1 0 -3.703526 0.255522 -1.406577 12 1 0 -2.224987 2.188001 -0.856013 13 6 0 -0.080183 2.113824 0.671735 14 6 0 0.510752 -0.569456 1.716887 15 1 0 -1.246203 -2.385556 0.944568 16 1 0 -3.230642 -1.983800 -0.507502 17 1 0 0.794377 2.088661 1.308604 18 1 0 1.153170 0.193142 2.134745 19 1 0 0.741846 -1.560328 2.081363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412985 0.000000 3 O 1.418255 2.615919 0.000000 4 C 4.964562 4.911548 4.865263 0.000000 5 C 4.388834 4.694217 3.964281 1.347525 0.000000 6 C 3.337480 3.959398 2.937538 2.466413 1.470373 7 C 2.961553 3.358020 3.210013 2.874255 2.523779 8 C 3.847953 3.702798 4.355891 2.439665 2.831508 9 C 4.729113 4.456782 5.035078 1.456596 2.435068 10 H 4.164766 5.154259 3.042830 4.039830 2.696995 11 H 5.917837 5.761847 5.768231 1.088352 2.134545 12 H 5.007413 5.417772 4.307534 2.130959 1.090584 13 C 3.405902 4.405691 2.536013 3.674213 2.439669 14 C 2.626873 3.268386 3.121538 4.223930 3.782903 15 H 4.151694 3.829233 4.936597 3.442265 3.921445 16 H 5.588898 5.107195 6.014569 2.183270 3.392162 17 H 3.187485 4.409525 2.351943 4.605819 3.454807 18 H 2.711369 3.727780 2.896308 4.927922 4.229048 19 H 3.064988 3.414920 3.898031 4.876858 4.661343 6 7 8 9 10 6 C 0.000000 7 C 1.483400 0.000000 8 C 2.521244 1.470950 0.000000 9 C 2.867933 2.466154 1.347981 0.000000 10 H 2.139070 3.483458 4.658974 4.870827 0.000000 11 H 3.467592 3.961171 3.395230 2.183708 4.759626 12 H 2.185784 3.495656 3.921906 3.439642 2.429877 13 C 1.346765 2.483796 3.777320 4.213984 1.081561 14 C 2.487898 1.350466 2.445302 3.679135 4.019829 15 H 3.494447 2.187354 1.090034 2.130564 5.609734 16 H 3.956219 3.467512 2.133861 1.089658 5.930665 17 H 2.150359 2.778495 4.225390 4.922775 1.800579 18 H 2.782762 2.149612 3.453999 4.603882 3.736427 19 H 3.484842 2.138389 2.698002 4.041203 5.099974 11 12 13 14 15 11 H 0.000000 12 H 2.494729 0.000000 13 C 4.571792 2.634331 0.000000 14 C 5.310062 4.659147 2.939649 0.000000 15 H 4.305997 5.011739 4.656014 2.642270 0.000000 16 H 2.458967 4.305430 5.301558 4.576713 2.491568 17 H 5.564507 3.716449 1.082169 2.704205 4.931035 18 H 6.011019 4.933157 2.711195 1.081139 3.717956 19 H 5.935012 5.610726 4.020221 1.080776 2.434265 16 17 18 19 16 H 0.000000 17 H 6.006992 0.000000 18 H 5.562225 2.098626 0.000000 19 H 4.760485 3.730287 1.801859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568331 0.7628037 0.6572214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2332888809 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.101451380889E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.18D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.001793998 -0.000853456 -0.001844318 2 8 0.000346240 -0.000535005 -0.000416853 3 8 0.002392910 -0.000374013 -0.000571711 4 6 -0.000213839 -0.000139552 -0.000085636 5 6 -0.000721943 0.000086680 0.000368679 6 6 -0.000745965 0.000296153 0.000448266 7 6 -0.000493366 0.000306424 0.000381574 8 6 -0.000040365 0.000073745 -0.000023033 9 6 0.000129955 -0.000167085 -0.000324573 10 1 -0.000146254 0.000039592 0.000132944 11 1 -0.000006696 -0.000026643 -0.000020925 12 1 -0.000088854 0.000005849 0.000052617 13 6 -0.001170694 0.000545015 0.000811138 14 6 -0.000868675 0.000589742 0.000962485 15 1 0.000015416 0.000008927 -0.000010896 16 1 0.000048739 -0.000024093 -0.000058055 17 1 -0.000081468 0.000046501 0.000033358 18 1 -0.000071299 0.000057631 0.000053637 19 1 -0.000077842 0.000063588 0.000111300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392910 RMS 0.000604097 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005747610 at pt 71 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 3.18896 # 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 16 0 2.101995 -0.298583 -0.367374 2 8 0 1.805933 -1.426039 -1.164829 3 8 0 1.947979 1.103341 -0.506212 4 6 0 -2.835842 0.146471 -0.762550 5 6 0 -2.041378 1.190853 -0.456559 6 6 0 -0.868399 1.050284 0.419291 7 6 0 -0.569194 -0.304036 0.946879 8 6 0 -1.477604 -1.393063 0.555397 9 6 0 -2.547558 -1.181027 -0.236397 10 1 0 -0.271857 3.097821 0.256071 11 1 0 -3.704921 0.252136 -1.409155 12 1 0 -2.236199 2.189390 -0.849405 13 6 0 -0.092403 2.119180 0.679921 14 6 0 0.501752 -0.563279 1.726593 15 1 0 -1.244223 -2.384716 0.943162 16 1 0 -3.225160 -1.987585 -0.515008 17 1 0 0.785567 2.093456 1.311966 18 1 0 1.145247 0.200631 2.140080 19 1 0 0.733142 -1.552823 2.094177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412355 0.000000 3 O 1.417176 2.617579 0.000000 4 C 4.973578 4.917387 4.885311 0.000000 5 C 4.403852 4.706546 3.990626 1.347420 0.000000 6 C 3.355819 3.974124 2.965022 2.466670 1.470630 7 C 2.977002 3.370376 3.229295 2.874508 2.524214 8 C 3.855247 3.707005 4.369631 2.439664 2.831699 9 C 4.734365 4.458128 5.049851 1.456776 2.435263 10 H 4.190396 5.177015 3.080048 4.040060 2.697327 11 H 5.925274 5.765890 5.787499 1.088376 2.134480 12 H 5.024171 5.432279 4.336431 2.130877 1.090578 13 C 3.428963 4.424406 2.569436 3.674066 2.439647 14 C 2.648686 3.287182 3.139206 4.223637 3.782941 15 H 4.155313 3.829639 4.945440 3.442326 3.921654 16 H 5.590448 5.103871 6.026216 2.183355 3.392231 17 H 3.205466 4.422953 2.374299 4.605320 3.454560 18 H 2.729818 3.742324 2.908973 4.927197 4.228197 19 H 3.083198 3.433377 3.910634 4.877103 4.661756 6 7 8 9 10 6 C 0.000000 7 C 1.483932 0.000000 8 C 2.521825 1.471206 0.000000 9 C 2.868493 2.466410 1.347850 0.000000 10 H 2.138905 3.484000 4.659556 4.871333 0.000000 11 H 3.467869 3.961440 3.395156 2.183760 4.759919 12 H 2.185871 3.496100 3.922105 3.439831 2.430219 13 C 1.346342 2.484064 3.777584 4.214118 1.081476 14 C 2.487959 1.349847 2.445014 3.678755 4.020517 15 H 3.494983 2.187442 1.090047 2.130471 5.610330 16 H 3.956752 3.467795 2.133817 1.089635 5.931098 17 H 2.149577 2.777884 4.224945 4.922336 1.800502 18 H 2.781689 2.148890 3.454045 4.603633 3.735155 19 H 3.485160 2.138186 2.698289 4.041385 5.100701 11 12 13 14 15 11 H 0.000000 12 H 2.494678 0.000000 13 C 4.571693 2.634317 0.000000 14 C 5.309794 4.659327 2.940090 0.000000 15 H 4.305975 5.011961 4.656292 2.641935 0.000000 16 H 2.458866 4.305460 5.301654 4.576384 2.491602 17 H 5.564121 3.716423 1.082116 2.703833 4.930526 18 H 6.010312 4.932176 2.710106 1.081026 3.718359 19 H 5.935285 5.611223 4.020603 1.080674 2.434512 16 17 18 19 16 H 0.000000 17 H 6.006552 0.000000 18 H 5.562215 2.097124 0.000000 19 H 4.760778 3.729606 1.801816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5501003 0.7584232 0.6541132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8346686365 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.104340342393E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.001655191 -0.000818152 -0.001591905 2 8 0.000315286 -0.000459585 -0.000413382 3 8 0.002196474 -0.000368019 -0.000486344 4 6 -0.000217065 -0.000126015 -0.000057638 5 6 -0.000699147 0.000080837 0.000360790 6 6 -0.000704138 0.000275501 0.000410534 7 6 -0.000459382 0.000291566 0.000342538 8 6 -0.000027105 0.000074125 -0.000030869 9 6 0.000126658 -0.000153452 -0.000303169 10 1 -0.000128761 0.000034997 0.000110221 11 1 -0.000009060 -0.000024330 -0.000015807 12 1 -0.000086507 0.000004487 0.000052682 13 6 -0.001055622 0.000489350 0.000690261 14 6 -0.000763749 0.000553186 0.000822807 15 1 0.000016351 0.000009271 -0.000011577 16 1 0.000047721 -0.000021339 -0.000054046 17 1 -0.000075590 0.000043978 0.000031520 18 1 -0.000065926 0.000055281 0.000049959 19 1 -0.000065628 0.000058315 0.000093423 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196474 RMS 0.000547469 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005577188 at pt 71 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 3.45472 # 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 16 0 2.109089 -0.302212 -0.373945 2 8 0 1.808617 -1.429844 -1.168489 3 8 0 1.966740 1.100224 -0.510192 4 6 0 -2.838573 0.144997 -0.763148 5 6 0 -2.049487 1.191923 -0.452357 6 6 0 -0.876302 1.053732 0.423971 7 6 0 -0.574171 -0.300707 0.950863 8 6 0 -1.477922 -1.392291 0.554920 9 6 0 -2.546059 -1.182864 -0.239821 10 1 0 -0.289240 3.104543 0.269417 11 1 0 -3.706776 0.248719 -1.411279 12 1 0 -2.248196 2.190857 -0.842216 13 6 0 -0.104565 2.124521 0.687596 14 6 0 0.493046 -0.556904 1.735744 15 1 0 -1.241899 -2.383802 0.941483 16 1 0 -3.219387 -1.991482 -0.522710 17 1 0 0.776415 2.098544 1.315355 18 1 0 1.137085 0.208399 2.145540 19 1 0 0.725044 -1.545197 2.106027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411785 0.000000 3 O 1.416211 2.619084 0.000000 4 C 4.983055 4.923495 4.905861 0.000000 5 C 4.419541 4.719266 4.017690 1.347331 0.000000 6 C 3.374584 3.989094 2.992943 2.466892 1.470854 7 C 2.992492 3.382940 3.248618 2.874717 2.524584 8 C 3.862345 3.711184 4.383240 2.439658 2.831865 9 C 4.739615 4.459443 5.064677 1.456932 2.435441 10 H 4.215670 5.198966 3.116814 4.040321 2.697691 11 H 5.933285 5.770276 5.807392 1.088397 2.134426 12 H 5.041885 5.447354 4.366395 2.130807 1.090571 13 C 3.451981 4.442840 2.602727 3.673958 2.439662 14 C 2.669692 3.305650 3.156275 4.223365 3.782943 15 H 4.158424 3.829840 4.953904 3.442377 3.921836 16 H 5.591817 5.100323 6.037774 2.183432 3.392298 17 H 3.223877 4.436715 2.397110 4.604851 3.454343 18 H 2.748331 3.757338 2.921745 4.926493 4.227366 19 H 3.100138 3.451071 3.922328 4.877323 4.662100 6 7 8 9 10 6 C 0.000000 7 C 1.484387 0.000000 8 C 2.522326 1.471425 0.000000 9 C 2.868985 2.466632 1.347736 0.000000 10 H 2.138774 3.484434 4.660043 4.871798 0.000000 11 H 3.468108 3.961666 3.395091 2.183805 4.760255 12 H 2.185950 3.496482 3.922278 3.440000 2.430650 13 C 1.345981 2.484265 3.777788 4.214237 1.081398 14 C 2.487973 1.349307 2.444776 3.678430 4.020980 15 H 3.495443 2.187517 1.090060 2.130391 5.610807 16 H 3.957219 3.468040 2.133780 1.089614 5.931500 17 H 2.148876 2.777290 4.224479 4.921895 1.800455 18 H 2.780668 2.148218 3.454061 4.603381 3.733884 19 H 3.485406 2.138017 2.698586 4.041585 5.101175 11 12 13 14 15 11 H 0.000000 12 H 2.494632 0.000000 13 C 4.571634 2.634365 0.000000 14 C 5.309547 4.659450 2.940373 0.000000 15 H 4.305958 5.012157 4.656497 2.641674 0.000000 16 H 2.458781 4.305491 5.301739 4.576111 2.491633 17 H 5.563756 3.716437 1.082072 2.703410 4.929989 18 H 6.009623 4.931222 2.709025 1.080929 3.718712 19 H 5.935537 5.611630 4.020824 1.080581 2.434807 16 17 18 19 16 H 0.000000 17 H 6.006099 0.000000 18 H 5.562183 2.095695 0.000000 19 H 4.761088 3.728894 1.801787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5437252 0.7540297 0.6509390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4401368299 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000506 0.000252 0.000322 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.106957783889E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.001522836 -0.000780467 -0.001363347 2 8 0.000286190 -0.000391427 -0.000405940 3 8 0.002013637 -0.000361196 -0.000410050 4 6 -0.000220337 -0.000112985 -0.000030121 5 6 -0.000672032 0.000074341 0.000348078 6 6 -0.000659615 0.000255541 0.000371257 7 6 -0.000422489 0.000274955 0.000301771 8 6 -0.000012874 0.000072898 -0.000040817 9 6 0.000119713 -0.000139143 -0.000278547 10 1 -0.000114074 0.000031091 0.000091380 11 1 -0.000011397 -0.000022137 -0.000010860 12 1 -0.000083386 0.000002910 0.000051778 13 6 -0.000953656 0.000441920 0.000584500 14 6 -0.000670003 0.000515373 0.000700170 15 1 0.000017389 0.000009487 -0.000012677 16 1 0.000045879 -0.000018495 -0.000049447 17 1 -0.000070015 0.000041659 0.000028861 18 1 -0.000060717 0.000052440 0.000046088 19 1 -0.000055049 0.000053234 0.000077923 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013637 RMS 0.000495590 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005557555 at pt 71 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 3.72047 # 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 16 0 2.116289 -0.306051 -0.380139 2 8 0 1.811306 -1.433413 -1.172436 3 8 0 1.985722 1.096901 -0.513881 4 6 0 -2.841644 0.143519 -0.763461 5 6 0 -2.058038 1.193032 -0.447892 6 6 0 -0.884461 1.057245 0.428619 7 6 0 -0.579204 -0.297234 0.954706 8 6 0 -1.478071 -1.391460 0.554264 9 6 0 -2.544522 -1.184702 -0.243270 10 1 0 -0.306311 3.111035 0.281678 11 1 0 -3.709156 0.245286 -1.412860 12 1 0 -2.260926 2.192371 -0.834526 13 6 0 -0.116698 2.129876 0.694764 14 6 0 0.484638 -0.550359 1.744340 15 1 0 -1.239172 -2.382833 0.939441 16 1 0 -3.213406 -1.995451 -0.530490 17 1 0 0.766962 2.103934 1.318686 18 1 0 1.128723 0.216415 2.151083 19 1 0 0.717543 -1.537478 2.116927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411273 0.000000 3 O 1.415348 2.620420 0.000000 4 C 4.993009 4.929900 4.926935 0.000000 5 C 4.435859 4.732335 4.045440 1.347256 0.000000 6 C 3.393695 4.004237 3.021230 2.467086 1.471051 7 C 3.007918 3.395610 3.267905 2.874890 2.524900 8 C 3.869192 3.715273 4.396673 2.439649 2.832009 9 C 4.744883 4.460767 5.079572 1.457069 2.435602 10 H 4.240693 5.220226 3.153263 4.040592 2.698065 11 H 5.941910 5.775061 5.827954 1.088418 2.134380 12 H 5.060493 5.462926 4.397372 2.130746 1.090563 13 C 3.474966 4.461016 2.635912 3.673876 2.439701 14 C 2.689866 3.323765 3.172740 4.223112 3.782921 15 H 4.160941 3.829731 4.961918 3.442418 3.921995 16 H 5.593060 5.096637 6.049285 2.183501 3.392363 17 H 3.242640 4.450748 2.420288 4.604410 3.454151 18 H 2.766829 3.772748 2.934576 4.925819 4.226570 19 H 3.115804 3.468004 3.933113 4.877519 4.662385 6 7 8 9 10 6 C 0.000000 7 C 1.484777 0.000000 8 C 2.522760 1.471614 0.000000 9 C 2.869419 2.466824 1.347637 0.000000 10 H 2.138669 3.484786 4.660449 4.872219 0.000000 11 H 3.468317 3.961855 3.395033 2.183845 4.760602 12 H 2.186024 3.496809 3.922428 3.440150 2.431126 13 C 1.345671 2.484420 3.777947 4.214341 1.081326 14 C 2.487960 1.348834 2.444577 3.678151 4.021292 15 H 3.495840 2.187582 1.090071 2.130320 5.611192 16 H 3.957630 3.468252 2.133749 1.089594 5.931865 17 H 2.148249 2.776733 4.224014 4.921459 1.800431 18 H 2.779710 2.147596 3.454051 4.603128 3.732670 19 H 3.485597 2.137877 2.698881 4.041788 5.101480 11 12 13 14 15 11 H 0.000000 12 H 2.494590 0.000000 13 C 4.571598 2.634454 0.000000 14 C 5.309319 4.659531 2.940557 0.000000 15 H 4.305944 5.012328 4.656647 2.641466 0.000000 16 H 2.458709 4.305521 5.301809 4.575879 2.491659 17 H 5.563411 3.716483 1.082038 2.702991 4.929449 18 H 6.008960 4.930313 2.708002 1.080846 3.719017 19 H 5.935765 5.611963 4.020944 1.080495 2.435124 16 17 18 19 16 H 0.000000 17 H 6.005642 0.000000 18 H 5.562128 2.094394 0.000000 19 H 4.761399 3.728205 1.801770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377237 0.7496319 0.6477014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0502377964 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.109328627242E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.001398084 -0.000740894 -0.001160692 2 8 0.000259496 -0.000331225 -0.000394698 3 8 0.001845133 -0.000353314 -0.000341770 4 6 -0.000223526 -0.000100912 -0.000003919 5 6 -0.000641886 0.000067603 0.000331968 6 6 -0.000614125 0.000236437 0.000331900 7 6 -0.000384507 0.000257444 0.000260986 8 6 0.000001543 0.000070532 -0.000051819 9 6 0.000109995 -0.000124697 -0.000252354 10 1 -0.000101689 0.000027693 0.000075925 11 1 -0.000013645 -0.000020112 -0.000006190 12 1 -0.000079694 0.000001244 0.000050153 13 6 -0.000863336 0.000400861 0.000493113 14 6 -0.000587106 0.000478088 0.000593413 15 1 0.000018452 0.000009652 -0.000014060 16 1 0.000043396 -0.000015705 -0.000044573 17 1 -0.000064780 0.000039443 0.000025805 18 1 -0.000055808 0.000049335 0.000042158 19 1 -0.000045998 0.000048527 0.000064654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845133 RMS 0.000448570 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668609 at pt 71 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 3.98623 # 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 16 0 2.123578 -0.310091 -0.385943 2 8 0 1.813996 -1.436743 -1.176650 3 8 0 2.004914 1.093372 -0.517255 4 6 0 -2.845086 0.142045 -0.763446 5 6 0 -2.067005 1.194167 -0.443200 6 6 0 -0.892833 1.060813 0.433182 7 6 0 -0.584240 -0.293636 0.958345 8 6 0 -1.478025 -1.390578 0.553383 9 6 0 -2.542982 -1.186526 -0.246694 10 1 0 -0.323166 3.117353 0.292955 11 1 0 -3.712123 0.241854 -1.413816 12 1 0 -2.274329 2.193904 -0.826414 13 6 0 -0.128823 2.135263 0.701434 14 6 0 0.476526 -0.543668 1.752380 15 1 0 -1.235986 -2.381825 0.936951 16 1 0 -3.207302 -1.999458 -0.538239 17 1 0 0.757248 2.109621 1.321890 18 1 0 1.120198 0.224653 2.156666 19 1 0 0.710623 -1.529686 2.126902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410816 0.000000 3 O 1.414579 2.621589 0.000000 4 C 5.003455 4.936634 4.948548 0.000000 5 C 4.452759 4.745715 4.073840 1.347192 0.000000 6 C 3.413075 4.019486 3.049808 2.467254 1.471227 7 C 3.023187 3.408289 3.287082 2.875032 2.525170 8 C 3.875736 3.719213 4.409891 2.439636 2.832134 9 C 4.750191 4.462139 5.094556 1.457189 2.435748 10 H 4.265540 5.240895 3.189498 4.040856 2.698433 11 H 5.951182 5.780305 5.849224 1.088437 2.134340 12 H 5.079921 5.478929 4.429297 2.130693 1.090555 13 C 3.497922 4.478947 2.669003 3.673809 2.439754 14 C 2.709200 3.341500 3.188591 4.222877 3.782882 15 H 4.162787 3.829214 4.969421 3.442452 3.922133 16 H 5.594232 5.092902 6.060795 2.183565 3.392425 17 H 3.261680 4.464988 2.443745 4.603997 3.453984 18 H 2.785244 3.788481 2.947414 4.925175 4.225816 19 H 3.130215 3.484183 3.942993 4.877691 4.662620 6 7 8 9 10 6 C 0.000000 7 C 1.485113 0.000000 8 C 2.523136 1.471777 0.000000 9 C 2.869801 2.466991 1.347551 0.000000 10 H 2.138583 3.485075 4.660790 4.872594 0.000000 11 H 3.468499 3.962013 3.394981 2.183880 4.760944 12 H 2.186094 3.497088 3.922556 3.440284 2.431622 13 C 1.345404 2.484544 3.778071 4.214427 1.081261 14 C 2.487929 1.348419 2.444407 3.677907 4.021505 15 H 3.496183 2.187639 1.090082 2.130257 5.611499 16 H 3.957989 3.468435 2.133722 1.089576 5.932189 17 H 2.147689 2.776221 4.223558 4.921033 1.800423 18 H 2.778823 2.147022 3.454020 4.602874 3.731545 19 H 3.485750 2.137760 2.699166 4.041988 5.101672 11 12 13 14 15 11 H 0.000000 12 H 2.494552 0.000000 13 C 4.571577 2.634570 0.000000 14 C 5.309108 4.659580 2.940681 0.000000 15 H 4.305932 5.012475 4.656754 2.641296 0.000000 16 H 2.458650 4.305550 5.301861 4.575680 2.491681 17 H 5.563085 3.716555 1.082010 2.702604 4.928920 18 H 6.008324 4.929455 2.707061 1.080776 3.719279 19 H 5.935968 5.612232 4.021005 1.080417 2.435449 16 17 18 19 16 H 0.000000 17 H 6.005187 0.000000 18 H 5.562053 2.093248 0.000000 19 H 4.761701 3.727570 1.801761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5321105 0.7452379 0.6444035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6655183230 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.111477093413E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.001281566 -0.000699968 -0.000983954 2 8 0.000235446 -0.000278854 -0.000380065 3 8 0.001690657 -0.000344353 -0.000280647 4 6 -0.000226327 -0.000090080 0.000020241 5 6 -0.000609892 0.000060965 0.000313850 6 6 -0.000569019 0.000218313 0.000293713 7 6 -0.000346940 0.000239672 0.000221638 8 6 0.000015368 0.000067454 -0.000062873 9 6 0.000098458 -0.000110566 -0.000225990 10 1 -0.000091140 0.000024672 0.000063302 11 1 -0.000015711 -0.000018289 -0.000001891 12 1 -0.000075625 -0.000000402 0.000048054 13 6 -0.000783025 0.000364711 0.000414669 14 6 -0.000514268 0.000442314 0.000500984 15 1 0.000019424 0.000009841 -0.000015563 16 1 0.000040475 -0.000013069 -0.000039703 17 1 -0.000059876 0.000037262 0.000022594 18 1 -0.000051257 0.000046109 0.000038258 19 1 -0.000038315 0.000044268 0.000053386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690657 RMS 0.000406244 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005888301 at pt 71 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 4.25199 # 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 16 0 2.130943 -0.314317 -0.391356 2 8 0 1.816689 -1.439837 -1.181105 3 8 0 2.024304 1.089640 -0.520287 4 6 0 -2.848924 0.140585 -0.763069 5 6 0 -2.076362 1.195318 -0.438313 6 6 0 -0.901377 1.064427 0.437614 7 6 0 -0.589236 -0.289934 0.961729 8 6 0 -1.477762 -1.389653 0.552240 9 6 0 -2.541475 -1.188323 -0.250050 10 1 0 -0.339875 3.123534 0.303342 11 1 0 -3.715726 0.238434 -1.414081 12 1 0 -2.288350 2.195432 -0.817948 13 6 0 -0.140947 2.140688 0.707615 14 6 0 0.468712 -0.536850 1.759868 15 1 0 -1.232300 -2.380790 0.933942 16 1 0 -3.201150 -2.003469 -0.545865 17 1 0 0.747318 2.115590 1.324908 18 1 0 1.111541 0.233094 2.162246 19 1 0 0.704265 -1.521835 2.135984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410409 0.000000 3 O 1.413892 2.622602 0.000000 4 C 5.014398 4.943727 4.970714 0.000000 5 C 4.470193 4.759373 4.102847 1.347137 0.000000 6 C 3.432651 4.034783 3.078607 2.467400 1.471384 7 C 3.038224 3.420890 3.306083 2.875147 2.525398 8 C 3.881942 3.722958 4.422858 2.439621 2.832241 9 C 4.755559 4.463599 5.109646 1.457295 2.435880 10 H 4.290264 5.261056 3.225590 4.041107 2.698788 11 H 5.961127 5.786060 5.871231 1.088456 2.134306 12 H 5.100095 5.495308 4.462103 2.130646 1.090546 13 C 3.520834 4.496639 2.701992 3.673753 2.439817 14 C 2.727690 3.358831 3.203816 4.222658 3.782831 15 H 4.163908 3.828205 4.976358 3.442478 3.922254 16 H 5.595384 5.089196 6.072342 2.183623 3.392484 17 H 3.280919 4.479366 2.467390 4.603613 3.453842 18 H 2.803520 3.804462 2.960202 4.924563 4.225105 19 H 3.143399 3.499613 3.951972 4.877838 4.662812 6 7 8 9 10 6 C 0.000000 7 C 1.485403 0.000000 8 C 2.523463 1.471918 0.000000 9 C 2.870136 2.467134 1.347475 0.000000 10 H 2.138512 3.485314 4.661072 4.872924 0.000000 11 H 3.468659 3.962144 3.394933 2.183911 4.761272 12 H 2.186161 3.497325 3.922665 3.440404 2.432122 13 C 1.345174 2.484645 3.778164 4.214495 1.081201 14 C 2.487888 1.348053 2.444259 3.677692 4.021652 15 H 3.496480 2.187689 1.090093 2.130201 5.611744 16 H 3.958304 3.468593 2.133699 1.089560 5.932470 17 H 2.147192 2.775756 4.223118 4.920619 1.800427 18 H 2.778005 2.146495 3.453972 4.602622 3.730520 19 H 3.485872 2.137662 2.699437 4.042180 5.101790 11 12 13 14 15 11 H 0.000000 12 H 2.494518 0.000000 13 C 4.571565 2.634707 0.000000 14 C 5.308911 4.659602 2.940770 0.000000 15 H 4.305921 5.012602 4.656827 2.641157 0.000000 16 H 2.458600 4.305578 5.301895 4.575507 2.491701 17 H 5.562782 3.716650 1.081987 2.702267 4.928405 18 H 6.007716 4.928650 2.706214 1.080718 3.719504 19 H 5.936146 5.612445 4.021032 1.080345 2.435773 16 17 18 19 16 H 0.000000 17 H 6.004735 0.000000 18 H 5.561959 2.092269 0.000000 19 H 4.761990 3.727005 1.801760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268980 0.7408548 0.6410492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2865111524 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113425840178E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.001173563 -0.000658187 -0.000831730 2 8 0.000214053 -0.000233734 -0.000362665 3 8 0.001549277 -0.000334434 -0.000226008 4 6 -0.000228341 -0.000080596 0.000041788 5 6 -0.000577081 0.000054669 0.000294955 6 6 -0.000525303 0.000201208 0.000257650 7 6 -0.000310945 0.000222127 0.000184843 8 6 0.000027897 0.000064014 -0.000073146 9 6 0.000086030 -0.000097089 -0.000200549 10 1 -0.000082034 0.000021942 0.000052976 11 1 -0.000017509 -0.000016679 0.000001975 12 1 -0.000071350 -0.000001960 0.000045701 13 6 -0.000711109 0.000332381 0.000347399 14 6 -0.000450483 0.000408486 0.000421227 15 1 0.000020206 0.000010113 -0.000017046 16 1 0.000037303 -0.000010648 -0.000035038 17 1 -0.000055269 0.000035083 0.000019361 18 1 -0.000047082 0.000042846 0.000034449 19 1 -0.000031822 0.000040459 0.000043859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549277 RMS 0.000368280 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006208901 at pt 95 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 4.51775 # 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 16 0 2.138369 -0.318712 -0.396385 2 8 0 1.819387 -1.442703 -1.185771 3 8 0 2.043871 1.085714 -0.522950 4 6 0 -2.853178 0.139144 -0.762304 5 6 0 -2.086085 1.196474 -0.433256 6 6 0 -0.910058 1.068076 0.441880 7 6 0 -0.594156 -0.286144 0.964817 8 6 0 -1.477271 -1.388691 0.550811 9 6 0 -2.540031 -1.190083 -0.253306 10 1 0 -0.356483 3.129605 0.312916 11 1 0 -3.720003 0.235035 -1.413605 12 1 0 -2.302936 2.196937 -0.809180 13 6 0 -0.153069 2.146151 0.713313 14 6 0 0.461193 -0.529922 1.766805 15 1 0 -1.228090 -2.379736 0.930368 16 1 0 -3.195017 -2.007460 -0.553299 17 1 0 0.737220 2.121815 1.327680 18 1 0 1.102786 0.241715 2.167781 19 1 0 0.698449 -1.513936 2.144204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410048 0.000000 3 O 1.413280 2.623473 0.000000 4 C 5.025840 4.951204 4.993432 0.000000 5 C 4.488113 4.773285 4.132414 1.347090 0.000000 6 C 3.452358 4.050078 3.107556 2.467527 1.471525 7 C 3.052970 3.433343 3.324850 2.875239 2.525592 8 C 3.887787 3.726471 4.435547 2.439605 2.832335 9 C 4.761007 4.465180 5.124852 1.457389 2.436001 10 H 4.314891 5.280764 3.261574 4.041342 2.699128 11 H 5.971758 5.792370 5.893993 1.088473 2.134277 12 H 5.120946 5.512019 4.495718 2.130605 1.090537 13 C 3.543680 4.514086 2.734852 3.673705 2.439889 14 C 2.745345 3.375732 3.218404 4.222452 3.782768 15 H 4.164269 3.826642 4.982690 3.442500 3.922359 16 H 5.596561 5.085590 6.083961 2.183677 3.392540 17 H 3.300271 4.493807 2.491119 4.603257 3.453723 18 H 2.821606 3.820614 2.972879 4.923979 4.224435 19 H 3.155396 3.514301 3.960056 4.877962 4.662965 6 7 8 9 10 6 C 0.000000 7 C 1.485654 0.000000 8 C 2.523748 1.472041 0.000000 9 C 2.870431 2.467258 1.347408 0.000000 10 H 2.138453 3.485513 4.661305 4.873212 0.000000 11 H 3.468800 3.962252 3.394888 2.183939 4.761584 12 H 2.186227 3.497526 3.922758 3.440511 2.432622 13 C 1.344974 2.484727 3.778231 4.214546 1.081146 14 C 2.487842 1.347730 2.444130 3.677500 4.021757 15 H 3.496737 2.187736 1.090103 2.130152 5.611932 16 H 3.958578 3.468729 2.133679 1.089544 5.932709 17 H 2.146750 2.775337 4.222694 4.920219 1.800438 18 H 2.777256 2.146012 3.453912 4.602371 3.729598 19 H 3.485970 2.137581 2.699693 4.042361 5.101860 11 12 13 14 15 11 H 0.000000 12 H 2.494488 0.000000 13 C 4.571560 2.634861 0.000000 14 C 5.308726 4.659600 2.940839 0.000000 15 H 4.305910 5.012710 4.656870 2.641045 0.000000 16 H 2.458560 4.305605 5.301909 4.575355 2.491718 17 H 5.562501 3.716768 1.081968 2.701986 4.927906 18 H 6.007134 4.927894 2.705463 1.080669 3.719701 19 H 5.936297 5.612608 4.021041 1.080279 2.436095 16 17 18 19 16 H 0.000000 17 H 6.004288 0.000000 18 H 5.561849 2.091455 0.000000 19 H 4.762264 3.726512 1.801764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220962 0.7364888 0.6376429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9137176607 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.115195493522E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.001074096 -0.000616051 -0.000701756 2 8 0.000195182 -0.000195039 -0.000343233 3 8 0.001419725 -0.000323714 -0.000177319 4 6 -0.000229221 -0.000072442 0.000060404 5 6 -0.000544282 0.000048854 0.000276241 6 6 -0.000483642 0.000185129 0.000224332 7 6 -0.000277297 0.000205143 0.000151332 8 6 0.000038589 0.000060473 -0.000082059 9 6 0.000073493 -0.000084484 -0.000176778 10 1 -0.000074051 0.000019447 0.000044469 11 1 -0.000018962 -0.000015283 0.000005368 12 1 -0.000067011 -0.000003394 0.000043284 13 6 -0.000646155 0.000303080 0.000289532 14 6 -0.000394710 0.000376705 0.000352563 15 1 0.000020720 0.000010497 -0.000018398 16 1 0.000034053 -0.000008462 -0.000030721 17 1 -0.000050908 0.000032890 0.000016142 18 1 -0.000043265 0.000039592 0.000030778 19 1 -0.000026353 0.000037061 0.000035818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419725 RMS 0.000334262 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006621916 at pt 95 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 4.78351 # 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 16 0 2.145846 -0.323257 -0.401044 2 8 0 1.822095 -1.445347 -1.190617 3 8 0 2.063592 1.081602 -0.525216 4 6 0 -2.857856 0.137726 -0.761136 5 6 0 -2.096152 1.197629 -0.428042 6 6 0 -0.918845 1.071752 0.445952 7 6 0 -0.598975 -0.282281 0.967581 8 6 0 -1.476548 -1.387696 0.549079 9 6 0 -2.538675 -1.191799 -0.256440 10 1 0 -0.373012 3.135581 0.321736 11 1 0 -3.724975 0.231663 -1.412359 12 1 0 -2.318045 2.198407 -0.800141 13 6 0 -0.165174 2.151645 0.718525 14 6 0 0.453966 -0.522902 1.773198 15 1 0 -1.223350 -2.378663 0.926199 16 1 0 -3.188956 -2.011409 -0.560494 17 1 0 0.727015 2.128260 1.330139 18 1 0 1.093960 0.250493 2.173229 19 1 0 0.693153 -1.505999 2.151593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409726 0.000000 3 O 1.412733 2.624224 0.000000 4 C 5.037778 4.959084 5.016693 0.000000 5 C 4.506481 4.787432 4.162496 1.347049 0.000000 6 C 3.472144 4.065329 3.136590 2.467636 1.471653 7 C 3.067386 3.445595 3.343334 2.875310 2.525755 8 C 3.893264 3.729734 4.447936 2.439587 2.832416 9 C 4.766551 4.466910 5.140180 1.457474 2.436112 10 H 4.339426 5.300058 3.297453 4.041559 2.699452 11 H 5.983079 5.799268 5.917510 1.088490 2.134252 12 H 5.142412 5.529030 4.530075 2.130569 1.090528 13 C 3.566426 4.531271 2.767541 3.673663 2.439967 14 C 2.762181 3.392180 3.232343 4.222255 3.782696 15 H 4.163863 3.824490 4.988389 3.442517 3.922451 16 H 5.597803 5.082137 6.095673 2.183727 3.392594 17 H 3.319640 4.508224 2.514811 4.602929 3.453628 18 H 2.839461 3.836863 2.985387 4.923420 4.223801 19 H 3.166252 3.528252 3.967252 4.878062 4.663083 6 7 8 9 10 6 C 0.000000 7 C 1.485873 0.000000 8 C 2.523995 1.472148 0.000000 9 C 2.870690 2.467364 1.347349 0.000000 10 H 2.138401 3.485679 4.661493 4.873459 0.000000 11 H 3.468923 3.962338 3.394846 2.183964 4.761878 12 H 2.186290 3.497693 3.922837 3.440608 2.433117 13 C 1.344799 2.484796 3.778273 4.214579 1.081096 14 C 2.487793 1.347443 2.444017 3.677329 4.021833 15 H 3.496959 2.187779 1.090112 2.130108 5.612071 16 H 3.958815 3.468847 2.133661 1.089530 5.932907 17 H 2.146358 2.774960 4.222285 4.919832 1.800454 18 H 2.776570 2.145569 3.453845 4.602123 3.728776 19 H 3.486050 2.137514 2.699935 4.042531 5.101897 11 12 13 14 15 11 H 0.000000 12 H 2.494462 0.000000 13 C 4.571561 2.635031 0.000000 14 C 5.308548 4.659576 2.940897 0.000000 15 H 4.305900 5.012802 4.656883 2.640955 0.000000 16 H 2.458528 4.305632 5.301902 4.575221 2.491734 17 H 5.562246 3.716909 1.081952 2.701762 4.927418 18 H 6.006574 4.927178 2.704804 1.080629 3.719876 19 H 5.936419 5.612724 4.021041 1.080219 2.436415 16 17 18 19 16 H 0.000000 17 H 6.003847 0.000000 18 H 5.561728 2.090803 0.000000 19 H 4.762523 3.726093 1.801771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177127 0.7321450 0.6341896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5475921720 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000524 0.000275 0.000248 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.116804455593E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 16 0.000982981 -0.000574036 -0.000591400 2 8 0.000178615 -0.000161860 -0.000322498 3 8 0.001300641 -0.000312354 -0.000134106 4 6 -0.000228728 -0.000065504 0.000075998 5 6 -0.000512115 0.000043574 0.000258378 6 6 -0.000444421 0.000170031 0.000194074 7 6 -0.000246471 0.000188903 0.000121480 8 6 0.000047139 0.000057009 -0.000089275 9 6 0.000061433 -0.000072851 -0.000155119 10 1 -0.000066944 0.000017148 0.000037394 11 1 -0.000020023 -0.000014084 0.000008285 12 1 -0.000062711 -0.000004703 0.000040938 13 6 -0.000586926 0.000276232 0.000239396 14 6 -0.000345961 0.000346910 0.000293553 15 1 0.000020917 0.000011002 -0.000019552 16 1 0.000030856 -0.000006508 -0.000026823 17 1 -0.000046754 0.000030681 0.000012954 18 1 -0.000039773 0.000036386 0.000027285 19 1 -0.000021754 0.000034024 0.000029039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300641 RMS 0.000303745 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007140969 at pt 95 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 5.04926 # 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 16 0 2.153368 -0.327932 -0.405347 2 8 0 1.824818 -1.447778 -1.195614 3 8 0 2.083438 1.077318 -0.527061 4 6 0 -2.862964 0.136332 -0.759554 5 6 0 -2.106547 1.198779 -0.422679 6 6 0 -0.927713 1.075444 0.449813 7 6 0 -0.603678 -0.278360 0.970004 8 6 0 -1.475601 -1.386669 0.547038 9 6 0 -2.537426 -1.193465 -0.259440 10 1 0 -0.389463 3.141467 0.329842 11 1 0 -3.730651 0.228322 -1.410325 12 1 0 -2.333646 2.199834 -0.790844 13 6 0 -0.177241 2.157158 0.723242 14 6 0 0.447023 -0.515809 1.779052 15 1 0 -1.218090 -2.377572 0.921425 16 1 0 -3.183009 -2.015301 -0.567424 17 1 0 0.716770 2.134885 1.332209 18 1 0 1.085094 0.259404 2.178552 19 1 0 0.688353 -1.498036 2.158185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409440 0.000000 3 O 1.412244 2.624872 0.000000 4 C 5.050207 4.967379 5.040477 0.000000 5 C 4.525265 4.801804 4.193045 1.347013 0.000000 6 C 3.491965 4.080503 3.165647 2.467731 1.471769 7 C 3.081453 3.457606 3.361497 2.875363 2.525890 8 C 3.898380 3.732738 4.460009 2.439568 2.832487 9 C 4.772209 4.468811 5.155624 1.457549 2.436213 10 H 4.363854 5.318950 3.333203 4.041760 2.699760 11 H 5.995087 5.806776 5.941766 1.088506 2.134232 12 H 5.164446 5.546326 4.565113 2.130539 1.090518 13 C 3.589028 4.548166 2.799997 3.673626 2.440050 14 C 2.778221 3.408156 3.245623 4.222065 3.782612 15 H 4.162700 3.821736 4.993442 3.442530 3.922532 16 H 5.599143 5.078882 6.107486 2.183774 3.392644 17 H 3.338920 4.522514 2.538330 4.602628 3.453556 18 H 2.857045 3.853136 2.997668 4.922883 4.223198 19 H 3.176021 3.541476 3.973570 4.878137 4.663168 6 7 8 9 10 6 C 0.000000 7 C 1.486063 0.000000 8 C 2.524209 1.472242 0.000000 9 C 2.870917 2.467454 1.347296 0.000000 10 H 2.138354 3.485816 4.661640 4.873667 0.000000 11 H 3.469033 3.962404 3.394807 2.183987 4.762156 12 H 2.186351 3.497831 3.922903 3.440696 2.433610 13 C 1.344647 2.484851 3.778292 4.214594 1.081049 14 C 2.487742 1.347188 2.443919 3.677174 4.021889 15 H 3.497149 2.187819 1.090122 2.130070 5.612164 16 H 3.959020 3.468947 2.133647 1.089517 5.933064 17 H 2.146011 2.774622 4.221886 4.919456 1.800473 18 H 2.775941 2.145164 3.453773 4.601878 3.728047 19 H 3.486116 2.137458 2.700165 4.042688 5.101913 11 12 13 14 15 11 H 0.000000 12 H 2.494442 0.000000 13 C 4.571568 2.635215 0.000000 14 C 5.308373 4.659528 2.940951 0.000000 15 H 4.305891 5.012880 4.656867 2.640888 0.000000 16 H 2.458503 4.305659 5.301874 4.575103 2.491750 17 H 5.562017 3.717070 1.081940 2.701594 4.926936 18 H 6.006030 4.926496 2.704235 1.080597 3.720036 19 H 5.936512 5.612797 4.021039 1.080163 2.436736 16 17 18 19 16 H 0.000000 17 H 6.003410 0.000000 18 H 5.561598 2.090308 0.000000 19 H 4.762767 3.725743 1.801781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137524 0.7278274 0.6306942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1885329871 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.118268912777E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 16 0.000899845 -0.000532590 -0.000497973 2 8 0.000164121 -0.000133326 -0.000301120 3 8 0.001190741 -0.000300461 -0.000095912 4 6 -0.000226768 -0.000059622 0.000088675 5 6 -0.000480993 0.000038825 0.000241767 6 6 -0.000407795 0.000155858 0.000166922 7 6 -0.000218640 0.000173502 0.000095355 8 6 0.000053449 0.000053709 -0.000094717 9 6 0.000050218 -0.000062214 -0.000135730 10 1 -0.000060518 0.000015020 0.000031434 11 1 -0.000020685 -0.000013063 0.000010758 12 1 -0.000058516 -0.000005902 0.000038758 13 6 -0.000532429 0.000251426 0.000195561 14 6 -0.000303360 0.000318973 0.000242958 15 1 0.000020788 0.000011621 -0.000020475 16 1 0.000027804 -0.000004763 -0.000023369 17 1 -0.000042783 0.000028464 0.000009800 18 1 -0.000036580 0.000033248 0.000023983 19 1 -0.000017898 0.000031294 0.000023323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190741 RMS 0.000276298 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007783829 at pt 143 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 5.31502 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.160930 -0.332719 -0.409313 2 8 0 1.827565 -1.450001 -1.200735 3 8 0 2.103377 1.072872 -0.528461 4 6 0 -2.868502 0.134966 -0.757556 5 6 0 -2.117259 1.199920 -0.417162 6 6 0 -0.936640 1.079143 0.453451 7 6 0 -0.608257 -0.274393 0.972081 8 6 0 -1.474440 -1.385610 0.544689 9 6 0 -2.536300 -1.195077 -0.262300 10 1 0 -0.405823 3.147261 0.337253 11 1 0 -3.737031 0.225013 -1.407499 12 1 0 -2.349717 2.201214 -0.781280 13 6 0 -0.189238 2.162671 0.727445 14 6 0 0.440358 -0.508660 1.784378 15 1 0 -1.212334 -2.376457 0.916050 16 1 0 -3.177205 -2.019124 -0.574081 17 1 0 0.706565 2.141646 1.333801 18 1 0 1.076213 0.268421 2.183713 19 1 0 0.684023 -1.490060 2.164011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409184 0.000000 3 O 1.411805 2.625436 0.000000 4 C 5.063120 4.976100 5.064754 0.000000 5 C 4.544441 4.816400 4.224014 1.346983 0.000000 6 C 3.511788 4.095575 3.194666 2.467813 1.471875 7 C 3.095164 3.469353 3.379306 2.875400 2.526001 8 C 3.903154 3.735491 4.471752 2.439550 2.832551 9 C 4.777996 4.470902 5.171174 1.457618 2.436306 10 H 4.388148 5.337438 3.368773 4.041945 2.700054 11 H 6.007776 5.814908 5.966736 1.088521 2.134215 12 H 5.187014 5.563902 4.600774 2.130513 1.090508 13 C 3.611437 4.564732 2.832145 3.673592 2.440140 14 C 2.793493 3.423649 3.258236 4.221876 3.782517 15 H 4.160813 3.818388 4.997842 3.442541 3.922603 16 H 5.600606 5.075857 6.119401 2.183819 3.392692 17 H 3.357992 4.536568 2.561520 4.602352 3.453505 18 H 2.874328 3.869366 3.009667 4.922363 4.222619 19 H 3.184759 3.553985 3.979019 4.878186 4.663221 6 7 8 9 10 6 C 0.000000 7 C 1.486228 0.000000 8 C 2.524394 1.472325 0.000000 9 C 2.871113 2.467530 1.347250 0.000000 10 H 2.138312 3.485930 4.661748 4.873838 0.000000 11 H 3.469130 3.962453 3.394770 2.184008 4.762419 12 H 2.186411 3.497941 3.922960 3.440777 2.434101 13 C 1.344513 2.484896 3.778287 4.214590 1.081007 14 C 2.487692 1.346960 2.443834 3.677031 4.021934 15 H 3.497310 2.187857 1.090131 2.130036 5.612212 16 H 3.959194 3.469034 2.133634 1.089505 5.933180 17 H 2.145705 2.774319 4.221495 4.919089 1.800493 18 H 2.775366 2.144794 3.453701 4.601637 3.727408 19 H 3.486168 2.137412 2.700385 4.042831 5.101917 11 12 13 14 15 11 H 0.000000 12 H 2.494426 0.000000 13 C 4.571580 2.635414 0.000000 14 C 5.308195 4.659457 2.941005 0.000000 15 H 4.305882 5.012947 4.656821 2.640843 0.000000 16 H 2.458484 4.305685 5.301824 4.574997 2.491765 17 H 5.561812 3.717254 1.081930 2.701483 4.926453 18 H 6.005498 4.925838 2.703751 1.080571 3.720188 19 H 5.936572 5.612827 4.021039 1.080111 2.437063 16 17 18 19 16 H 0.000000 17 H 6.002974 0.000000 18 H 5.561462 2.089968 0.000000 19 H 4.762997 3.725460 1.801792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102193 0.7235384 0.6271618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8368814623 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.119602988862E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 16 0.000824199 -0.000492101 -0.000418926 2 8 0.000151472 -0.000108640 -0.000279653 3 8 0.001088897 -0.000288126 -0.000062277 4 6 -0.000223411 -0.000054622 0.000098721 5 6 -0.000451147 0.000034578 0.000226595 6 6 -0.000373750 0.000142526 0.000142726 7 6 -0.000193781 0.000158951 0.000072807 8 6 0.000057600 0.000050604 -0.000098483 9 6 0.000040031 -0.000052528 -0.000118590 10 1 -0.000054636 0.000013046 0.000026345 11 1 -0.000020960 -0.000012196 0.000012831 12 1 -0.000054461 -0.000007019 0.000036787 13 6 -0.000481889 0.000228357 0.000156856 14 6 -0.000266149 0.000292752 0.000199678 15 1 0.000020347 0.000012332 -0.000021161 16 1 0.000024950 -0.000003198 -0.000020346 17 1 -0.000038975 0.000026256 0.000006669 18 1 -0.000033655 0.000030200 0.000020906 19 1 -0.000014681 0.000028827 0.000018517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088897 RMS 0.000251530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008566112 at pt 143 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 5.58078 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.168533 -0.337597 -0.412960 2 8 0 1.830346 -1.452020 -1.205957 3 8 0 2.123371 1.068279 -0.529392 4 6 0 -2.874468 0.133627 -0.755138 5 6 0 -2.128281 1.201051 -0.411480 6 6 0 -0.945608 1.082841 0.456859 7 6 0 -0.612707 -0.270393 0.973808 8 6 0 -1.473083 -1.384521 0.542037 9 6 0 -2.535310 -1.196632 -0.265022 10 1 0 -0.422061 3.152954 0.343971 11 1 0 -3.744111 0.221740 -1.403879 12 1 0 -2.366247 2.202549 -0.771428 13 6 0 -0.201125 2.168167 0.731105 14 6 0 0.433958 -0.501474 1.789188 15 1 0 -1.206111 -2.375314 0.910082 16 1 0 -3.171567 -2.022868 -0.580469 17 1 0 0.696485 2.148495 1.334813 18 1 0 1.067339 0.277514 2.188685 19 1 0 0.680134 -1.482085 2.169105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408955 0.000000 3 O 1.411412 2.625930 0.000000 4 C 5.076515 4.985256 5.089492 0.000000 5 C 4.563995 4.831222 4.255358 1.346957 0.000000 6 C 3.531586 4.110522 3.223590 2.467883 1.471972 7 C 3.108527 3.480822 3.396731 2.875422 2.526091 8 C 3.907613 3.738005 4.483155 2.439531 2.832607 9 C 4.783928 4.473201 5.186813 1.457680 2.436393 10 H 4.412264 5.355502 3.404095 4.042113 2.700336 11 H 6.021142 5.823677 5.992387 1.088535 2.134201 12 H 5.210093 5.581762 4.637005 2.130491 1.090498 13 C 3.633596 4.580921 2.863895 3.673559 2.440234 14 C 2.808036 3.438653 3.270177 4.221686 3.782407 15 H 4.158240 3.814468 5.001587 3.442551 3.922667 16 H 5.602220 5.073089 6.131408 2.183861 3.392736 17 H 3.376728 4.550259 2.584208 4.602097 3.453475 18 H 2.891288 3.885494 3.021334 4.921853 4.222057 19 H 3.192529 3.565801 3.983614 4.878208 4.663242 6 7 8 9 10 6 C 0.000000 7 C 1.486372 0.000000 8 C 2.524551 1.472397 0.000000 9 C 2.871282 2.467594 1.347209 0.000000 10 H 2.138274 3.486022 4.661819 4.873971 0.000000 11 H 3.469216 3.962484 3.394736 2.184028 4.762668 12 H 2.186469 3.498027 3.923009 3.440852 2.434593 13 C 1.344396 2.484931 3.778256 4.214566 1.080967 14 C 2.487641 1.346756 2.443761 3.676898 4.021973 15 H 3.497443 2.187894 1.090139 2.130007 5.612216 16 H 3.959340 3.469108 2.133624 1.089493 5.933254 17 H 2.145435 2.774046 4.221105 4.918724 1.800514 18 H 2.774838 2.144454 3.453629 4.601398 3.726854 19 H 3.486211 2.137374 2.700595 4.042961 5.101915 11 12 13 14 15 11 H 0.000000 12 H 2.494415 0.000000 13 C 4.571595 2.635628 0.000000 14 C 5.308011 4.659360 2.941064 0.000000 15 H 4.305874 5.013005 4.656743 2.640820 0.000000 16 H 2.458471 4.305712 5.301748 4.574902 2.491782 17 H 5.561629 3.717458 1.081922 2.701428 4.925964 18 H 6.004971 4.925194 2.703352 1.080551 3.720336 19 H 5.936597 5.612815 4.021045 1.080063 2.437400 16 17 18 19 16 H 0.000000 17 H 6.002533 0.000000 18 H 5.561321 2.089785 0.000000 19 H 4.763213 3.725241 1.801804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071167 0.7192797 0.6235974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4929316192 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.120818992258E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 16 0.000755449 -0.000452905 -0.000351995 2 8 0.000140473 -0.000087114 -0.000258505 3 8 0.000994207 -0.000275404 -0.000032743 4 6 -0.000218829 -0.000050341 0.000106503 5 6 -0.000422671 0.000030780 0.000212888 6 6 -0.000342172 0.000129981 0.000121201 7 6 -0.000171728 0.000145236 0.000053548 8 6 0.000059804 0.000047672 -0.000100791 9 6 0.000030889 -0.000043715 -0.000103530 10 1 -0.000049194 0.000011215 0.000021943 11 1 -0.000020890 -0.000011461 0.000014568 12 1 -0.000050556 -0.000008087 0.000035052 13 6 -0.000434710 0.000206792 0.000122322 14 6 -0.000233690 0.000268118 0.000162772 15 1 0.000019633 0.000013107 -0.000021637 16 1 0.000022314 -0.000001787 -0.000017721 17 1 -0.000035346 0.000024068 0.000003572 18 1 -0.000030975 0.000027264 0.000018070 19 1 -0.000012010 0.000026582 0.000014483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994207 RMS 0.000229100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009514233 at pt 143 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 5.84654 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176183 -0.342549 -0.416303 2 8 0 1.833172 -1.453834 -1.211261 3 8 0 2.143381 1.063552 -0.529832 4 6 0 -2.880861 0.132317 -0.752299 5 6 0 -2.139609 1.202172 -0.405617 6 6 0 -0.954599 1.086526 0.460028 7 6 0 -0.617031 -0.266371 0.975190 8 6 0 -1.471550 -1.383401 0.539085 9 6 0 -2.534467 -1.198128 -0.267609 10 1 0 -0.438138 3.158534 0.349980 11 1 0 -3.751889 0.218507 -1.399460 12 1 0 -2.383229 2.203839 -0.761254 13 6 0 -0.212858 2.173623 0.734182 14 6 0 0.427809 -0.494270 1.793497 15 1 0 -1.199456 -2.374140 0.903532 16 1 0 -3.166113 -2.026525 -0.586599 17 1 0 0.686626 2.155382 1.335129 18 1 0 1.058486 0.286656 2.193445 19 1 0 0.676651 -1.474124 2.173501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408748 0.000000 3 O 1.411058 2.626368 0.000000 4 C 5.090391 4.994859 5.114655 0.000000 5 C 4.583921 4.846278 4.287032 1.346934 0.000000 6 C 3.551339 4.125325 3.252358 2.467941 1.472061 7 C 3.121554 3.492009 3.413746 2.875429 2.526161 8 C 3.911789 3.740302 4.494206 2.439514 2.832658 9 C 4.790026 4.475727 5.202521 1.457737 2.436473 10 H 4.436152 5.373105 3.439078 4.042265 2.700608 11 H 6.035182 5.833099 6.018685 1.088548 2.134190 12 H 5.233671 5.599920 4.673757 2.130474 1.090488 13 C 3.655442 4.596676 2.895143 3.673526 2.440334 14 C 2.821887 3.453170 3.281441 4.221490 3.782281 15 H 4.155029 3.810006 5.004679 3.442560 3.922724 16 H 5.604008 5.070604 6.143494 2.183901 3.392778 17 H 3.394989 4.563454 2.606206 4.601859 3.453464 18 H 2.907908 3.901470 3.032622 4.921349 4.221505 19 H 3.199397 3.576949 3.987368 4.878201 4.663232 6 7 8 9 10 6 C 0.000000 7 C 1.486498 0.000000 8 C 2.524684 1.472462 0.000000 9 C 2.871426 2.467646 1.347172 0.000000 10 H 2.138237 3.486096 4.661853 4.874066 0.000000 11 H 3.469292 3.962499 3.394703 2.184046 4.762904 12 H 2.186527 3.498089 3.923051 3.440921 2.435090 13 C 1.344291 2.484957 3.778199 4.214518 1.080931 14 C 2.487591 1.346572 2.443700 3.676772 4.022012 15 H 3.497551 2.187931 1.090147 2.129983 5.612174 16 H 3.959458 3.469170 2.133616 1.089482 5.933284 17 H 2.145198 2.773800 4.220710 4.918358 1.800535 18 H 2.774354 2.144142 3.453561 4.601161 3.726382 19 H 3.486244 2.137342 2.700799 4.043077 5.101911 11 12 13 14 15 11 H 0.000000 12 H 2.494410 0.000000 13 C 4.571613 2.635859 0.000000 14 C 5.307815 4.659236 2.941132 0.000000 15 H 4.305868 5.013054 4.656630 2.640822 0.000000 16 H 2.458463 4.305739 5.301643 4.574816 2.491800 17 H 5.561464 3.717685 1.081916 2.701433 4.925459 18 H 6.004442 4.924555 2.703037 1.080536 3.720486 19 H 5.936583 5.612759 4.021060 1.080018 2.437751 16 17 18 19 16 H 0.000000 17 H 6.002081 0.000000 18 H 5.561177 2.089766 0.000000 19 H 4.763417 3.725088 1.801817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044489 0.7150519 0.6200057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1569498378 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.121927712316E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 16 0.000692995 -0.000415240 -0.000295179 2 8 0.000130949 -0.000068204 -0.000238007 3 8 0.000905973 -0.000262344 -0.000006857 4 6 -0.000213269 -0.000046673 0.000112427 5 6 -0.000395569 0.000027403 0.000200602 6 6 -0.000312891 0.000118180 0.000102018 7 6 -0.000152232 0.000132288 0.000037197 8 6 0.000060330 0.000044879 -0.000101902 9 6 0.000022729 -0.000035672 -0.000090337 10 1 -0.000044117 0.000009516 0.000018088 11 1 -0.000020521 -0.000010840 0.000016037 12 1 -0.000046797 -0.000009133 0.000033553 13 6 -0.000390481 0.000186549 0.000091220 14 6 -0.000205436 0.000244967 0.000131417 15 1 0.000018687 0.000013932 -0.000021939 16 1 0.000019894 -0.000000506 -0.000015447 17 1 -0.000031912 0.000021917 0.000000507 18 1 -0.000028521 0.000024454 0.000015486 19 1 -0.000009810 0.000024527 0.000011114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905973 RMS 0.000208725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010653047 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 6.11230 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183884 -0.347557 -0.419355 2 8 0 1.836057 -1.455441 -1.216632 3 8 0 2.163364 1.058706 -0.529753 4 6 0 -2.887682 0.131039 -0.749028 5 6 0 -2.151242 1.203281 -0.399553 6 6 0 -0.963596 1.090189 0.462951 7 6 0 -0.621233 -0.262340 0.976228 8 6 0 -1.469861 -1.382252 0.535838 9 6 0 -2.533783 -1.199563 -0.270065 10 1 0 -0.453998 3.163982 0.355247 11 1 0 -3.760366 0.215317 -1.394229 12 1 0 -2.400662 2.205087 -0.750717 13 6 0 -0.224384 2.179013 0.736626 14 6 0 0.421893 -0.487068 1.797321 15 1 0 -1.192404 -2.372930 0.896405 16 1 0 -3.160862 -2.030085 -0.592486 17 1 0 0.677089 2.162253 1.334624 18 1 0 1.049666 0.295817 2.197978 19 1 0 0.673538 -1.466194 2.177236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408560 0.000000 3 O 1.410738 2.626760 0.000000 4 C 5.104755 5.004926 5.140206 0.000000 5 C 4.604216 4.861582 4.318991 1.346914 0.000000 6 C 3.571023 4.139962 3.280904 2.467989 1.472143 7 C 3.134261 3.502913 3.430324 2.875421 2.526212 8 C 3.915717 3.742406 4.504895 2.439497 2.832704 9 C 4.796309 4.478501 5.218276 1.457790 2.436547 10 H 4.459746 5.390198 3.473615 4.042398 2.700872 11 H 6.049902 5.843195 6.045594 1.088561 2.134182 12 H 5.257742 5.618393 4.710982 2.130461 1.090478 13 C 3.676900 4.611929 2.925772 3.673489 2.440438 14 C 2.835089 3.467207 3.292022 4.221284 3.782137 15 H 4.151227 3.805035 5.007118 3.442569 3.922775 16 H 5.605996 5.068430 6.155644 2.183939 3.392817 17 H 3.412625 4.576005 2.627304 4.601633 3.453470 18 H 2.924177 3.917254 3.043490 4.920844 4.220956 19 H 3.205429 3.587466 3.990299 4.878162 4.663188 6 7 8 9 10 6 C 0.000000 7 C 1.486608 0.000000 8 C 2.524793 1.472520 0.000000 9 C 2.871544 2.467687 1.347139 0.000000 10 H 2.138202 3.486154 4.661849 4.874120 0.000000 11 H 3.469358 3.962497 3.394672 2.184064 4.763125 12 H 2.186583 3.498129 3.923087 3.440987 2.435598 13 C 1.344199 2.484976 3.778113 4.214443 1.080897 14 C 2.487542 1.346406 2.443651 3.676650 4.022056 15 H 3.497632 2.187967 1.090154 2.129962 5.612085 16 H 3.959550 3.469222 2.133609 1.089472 5.933266 17 H 2.144990 2.773579 4.220304 4.917980 1.800556 18 H 2.773909 2.143855 3.453497 4.600924 3.725995 19 H 3.486270 2.137315 2.700999 4.043178 5.101913 11 12 13 14 15 11 H 0.000000 12 H 2.494411 0.000000 13 C 4.571632 2.636107 0.000000 14 C 5.307601 4.659079 2.941213 0.000000 15 H 4.305863 5.013097 4.656477 2.640849 0.000000 16 H 2.458460 4.305766 5.301504 4.574737 2.491820 17 H 5.561314 3.717934 1.081913 2.701502 4.924929 18 H 6.003902 4.923909 2.702809 1.080525 3.720643 19 H 5.936527 5.612658 4.021089 1.079976 2.438123 16 17 18 19 16 H 0.000000 17 H 6.001610 0.000000 18 H 5.561030 2.089922 0.000000 19 H 4.763608 3.725001 1.801828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022221 0.7108551 0.6163915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8292023082 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000535 0.000284 0.000167 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.122938723841E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 16 0.000636246 -0.000379283 -0.000246782 2 8 0.000122747 -0.000051457 -0.000218379 3 8 0.000823699 -0.000249007 0.000015794 4 6 -0.000207011 -0.000043526 0.000116901 5 6 -0.000369793 0.000024414 0.000189645 6 6 -0.000285730 0.000107110 0.000084839 7 6 -0.000135019 0.000120057 0.000023360 8 6 0.000059462 0.000042179 -0.000102103 9 6 0.000015431 -0.000028305 -0.000078752 10 1 -0.000039358 0.000007947 0.000014677 11 1 -0.000019894 -0.000010323 0.000017307 12 1 -0.000043171 -0.000010182 0.000032278 13 6 -0.000348899 0.000167480 0.000062968 14 6 -0.000180916 0.000223207 0.000104891 15 1 0.000017554 0.000014794 -0.000022111 16 1 0.000017668 0.000000667 -0.000013479 17 1 -0.000028711 0.000019812 -0.000002527 18 1 -0.000026286 0.000021782 0.000013159 19 1 -0.000008017 0.000022634 0.000008312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823699 RMS 0.000190178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012015650 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 6.37805 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191643 -0.352601 -0.422126 2 8 0 1.839019 -1.456832 -1.222058 3 8 0 2.183274 1.053758 -0.529127 4 6 0 -2.894938 0.129798 -0.745314 5 6 0 -2.163181 1.204379 -0.393263 6 6 0 -0.972578 1.093817 0.465615 7 6 0 -0.625315 -0.258314 0.976925 8 6 0 -1.468037 -1.381076 0.532295 9 6 0 -2.533274 -1.200933 -0.272393 10 1 0 -0.469579 3.169278 0.359723 11 1 0 -3.769550 0.212181 -1.388165 12 1 0 -2.418548 2.206298 -0.739768 13 6 0 -0.235641 2.184309 0.738374 14 6 0 0.416191 -0.479890 1.800679 15 1 0 -1.184990 -2.371686 0.888701 16 1 0 -3.155836 -2.033539 -0.598143 17 1 0 0.667984 2.169052 1.333155 18 1 0 1.040883 0.304965 2.202274 19 1 0 0.670754 -1.458312 2.180348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408389 0.000000 3 O 1.410449 2.627115 0.000000 4 C 5.119616 5.015479 5.166108 0.000000 5 C 4.624880 4.877146 4.351185 1.346898 0.000000 6 C 3.590614 4.154411 3.309157 2.468025 1.472219 7 C 3.146663 3.513534 3.446433 2.875400 2.526246 8 C 3.919431 3.744344 4.515208 2.439482 2.832748 9 C 4.802804 4.481551 5.234058 1.457840 2.436617 10 H 4.482971 5.406714 3.507579 4.042513 2.701130 11 H 6.065314 5.853994 6.073081 1.088573 2.134177 12 H 5.282303 5.637198 4.748629 2.130453 1.090467 13 C 3.697889 4.626599 2.955647 3.673446 2.440548 14 C 2.847683 3.480776 3.301917 4.221063 3.781970 15 H 4.146881 3.799591 5.008902 3.442579 3.922822 16 H 5.608214 5.066601 6.167841 2.183976 3.392853 17 H 3.429473 4.587753 2.647277 4.601413 3.453492 18 H 2.940089 3.932811 3.053899 4.920330 4.220401 19 H 3.210697 3.597390 3.992426 4.878089 4.663109 6 7 8 9 10 6 C 0.000000 7 C 1.486703 0.000000 8 C 2.524880 1.472572 0.000000 9 C 2.871637 2.467718 1.347110 0.000000 10 H 2.138168 3.486199 4.661804 4.874131 0.000000 11 H 3.469414 3.962478 3.394643 2.184082 4.763333 12 H 2.186640 3.498147 3.923119 3.441049 2.436123 13 C 1.344116 2.484987 3.777993 4.214336 1.080865 14 C 2.487494 1.346254 2.443613 3.676530 4.022110 15 H 3.497689 2.188003 1.090160 2.129946 5.611944 16 H 3.959614 3.469264 2.133604 1.089463 5.933194 17 H 2.144808 2.773379 4.219878 4.917584 1.800575 18 H 2.773499 2.143591 3.453439 4.600685 3.725692 19 H 3.486289 2.137292 2.701198 4.043263 5.101924 11 12 13 14 15 11 H 0.000000 12 H 2.494419 0.000000 13 C 4.571648 2.636375 0.000000 14 C 5.307364 4.658886 2.941314 0.000000 15 H 4.305861 5.013134 4.656281 2.640905 0.000000 16 H 2.458462 4.305794 5.301325 4.574663 2.491843 17 H 5.561172 3.718209 1.081913 2.701642 4.924363 18 H 6.003343 4.923245 2.702675 1.080516 3.720812 19 H 5.936424 5.612507 4.021135 1.079936 2.438522 16 17 18 19 16 H 0.000000 17 H 6.001106 0.000000 18 H 5.560880 2.090273 0.000000 19 H 4.763789 3.724985 1.801839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004456 0.7066892 0.6127595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5099873977 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000006 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.123860672406E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 16 0.000584653 -0.000345195 -0.000205401 2 8 0.000115741 -0.000036503 -0.000199758 3 8 0.000747035 -0.000235440 0.000035601 4 6 -0.000200328 -0.000040852 0.000120280 5 6 -0.000345281 0.000021803 0.000179931 6 6 -0.000260510 0.000096790 0.000069358 7 6 -0.000119827 0.000108493 0.000011681 8 6 0.000057458 0.000039539 -0.000101664 9 6 0.000008866 -0.000021523 -0.000068530 10 1 -0.000034883 0.000006504 0.000011631 11 1 -0.000019050 -0.000009901 0.000018448 12 1 -0.000039663 -0.000011248 0.000031220 13 6 -0.000309765 0.000149438 0.000037096 14 6 -0.000159708 0.000202771 0.000082533 15 1 0.000016272 0.000015690 -0.000022200 16 1 0.000015621 0.000001740 -0.000011778 17 1 -0.000025796 0.000017763 -0.000005530 18 1 -0.000024255 0.000019250 0.000011077 19 1 -0.000006579 0.000020880 0.000006004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747035 RMS 0.000173287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013635933 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 6.64381 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.199467 -0.357664 -0.424623 2 8 0 1.842076 -1.457997 -1.227529 3 8 0 2.203059 1.048730 -0.527922 4 6 0 -2.902638 0.128598 -0.741136 5 6 0 -2.175425 1.205466 -0.386720 6 6 0 -0.981523 1.097394 0.468006 7 6 0 -0.629283 -0.254310 0.977281 8 6 0 -1.466098 -1.379877 0.528456 9 6 0 -2.532957 -1.202234 -0.274595 10 1 0 -0.484802 3.174395 0.363342 11 1 0 -3.779456 0.209110 -1.381232 12 1 0 -2.436884 2.207474 -0.728357 13 6 0 -0.246560 2.189478 0.739351 14 6 0 0.410680 -0.472760 1.803588 15 1 0 -1.177246 -2.370409 0.880411 16 1 0 -3.151060 -2.036875 -0.603581 17 1 0 0.659428 2.175720 1.330568 18 1 0 1.032137 0.314065 2.206330 19 1 0 0.668254 -1.450501 2.182874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408233 0.000000 3 O 1.410187 2.627440 0.000000 4 C 5.134988 5.026547 5.192326 0.000000 5 C 4.645911 4.892986 4.383563 1.346883 0.000000 6 C 3.610080 4.168642 3.337035 2.468051 1.472290 7 C 3.158773 3.523871 3.462038 2.875364 2.526262 8 C 3.922964 3.746145 4.525128 2.439469 2.832789 9 C 4.809537 4.484909 5.249844 1.457888 2.436682 10 H 4.505733 5.422572 3.540819 4.042609 2.701385 11 H 6.081435 5.865534 6.101113 1.088584 2.134173 12 H 5.307348 5.656355 4.786641 2.130449 1.090457 13 C 3.718309 4.640592 2.984614 3.673394 2.440663 14 C 2.859709 3.493889 3.311117 4.220821 3.781776 15 H 4.142035 3.793707 5.010028 3.442590 3.922864 16 H 5.610697 5.065157 6.180071 2.184012 3.392885 17 H 3.445352 4.598524 2.665875 4.601194 3.453529 18 H 2.955638 3.948113 3.063809 4.919798 4.219830 19 H 3.215269 3.606767 3.993770 4.877977 4.662991 6 7 8 9 10 6 C 0.000000 7 C 1.486787 0.000000 8 C 2.524943 1.472619 0.000000 9 C 2.871705 2.467737 1.347084 0.000000 10 H 2.138135 3.486232 4.661717 4.874093 0.000000 11 H 3.469461 3.962439 3.394615 2.184101 4.763528 12 H 2.186696 3.498142 3.923148 3.441109 2.436672 13 C 1.344041 2.484992 3.777837 4.214191 1.080835 14 C 2.487447 1.346116 2.443588 3.676408 4.022181 15 H 3.497719 2.188041 1.090165 2.129935 5.611746 16 H 3.959650 3.469297 2.133600 1.089454 5.933061 17 H 2.144649 2.773199 4.219422 4.917158 1.800595 18 H 2.773121 2.143346 3.453387 4.600440 3.725480 19 H 3.486302 2.137272 2.701397 4.043333 5.101951 11 12 13 14 15 11 H 0.000000 12 H 2.494434 0.000000 13 C 4.571661 2.636666 0.000000 14 C 5.307096 4.658650 2.941441 0.000000 15 H 4.305861 5.013165 4.656033 2.640992 0.000000 16 H 2.458469 4.305823 5.301099 4.574594 2.491870 17 H 5.561035 3.718512 1.081916 2.701864 4.923748 18 H 6.002753 4.922550 2.702641 1.080511 3.720999 19 H 5.936268 5.612301 4.021205 1.079898 2.438957 16 17 18 19 16 H 0.000000 17 H 6.000559 0.000000 18 H 5.560725 2.090844 0.000000 19 H 4.763961 3.725048 1.801848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991322 0.7025546 0.6091150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1996733762 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.124701521693E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 16 0.000537729 -0.000313082 -0.000169862 2 8 0.000109825 -0.000023052 -0.000182238 3 8 0.000675748 -0.000221705 0.000052912 4 6 -0.000193458 -0.000038625 0.000122866 5 6 -0.000321967 0.000019572 0.000171398 6 6 -0.000237083 0.000087286 0.000055304 7 6 -0.000106398 0.000097551 0.000001809 8 6 0.000054538 0.000036918 -0.000100831 9 6 0.000002918 -0.000015244 -0.000059445 10 1 -0.000030668 0.000005181 0.000008885 11 1 -0.000018012 -0.000009574 0.000019521 12 1 -0.000036252 -0.000012343 0.000030365 13 6 -0.000272978 0.000132289 0.000013261 14 6 -0.000141447 0.000183605 0.000063776 15 1 0.000014873 0.000016624 -0.000022244 16 1 0.000013719 0.000002722 -0.000010298 17 1 -0.000023223 0.000015765 -0.000008524 18 1 -0.000022424 0.000016867 0.000009232 19 1 -0.000005438 0.000019243 0.000004115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675748 RMS 0.000157920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015564108 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 6.90955 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.207361 -0.362723 -0.426848 2 8 0 1.845248 -1.458920 -1.233035 3 8 0 2.222663 1.043645 -0.526104 4 6 0 -2.910794 0.127447 -0.736469 5 6 0 -2.187970 1.206541 -0.379899 6 6 0 -0.990400 1.100903 0.470102 7 6 0 -0.633138 -0.250346 0.977291 8 6 0 -1.464068 -1.378663 0.524314 9 6 0 -2.532855 -1.203462 -0.276669 10 1 0 -0.499574 3.179302 0.366022 11 1 0 -3.790106 0.206119 -1.373381 12 1 0 -2.455665 2.208618 -0.716428 13 6 0 -0.257062 2.194484 0.739472 14 6 0 0.405340 -0.465707 1.806067 15 1 0 -1.169207 -2.369104 0.871522 16 1 0 -3.146568 -2.040081 -0.608805 17 1 0 0.651547 2.182190 1.326699 18 1 0 1.023427 0.323079 2.210146 19 1 0 0.665990 -1.442787 2.184853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408088 0.000000 3 O 1.409949 2.627742 0.000000 4 C 5.150887 5.038162 5.218817 0.000000 5 C 4.667304 4.909111 4.416061 1.346871 0.000000 6 C 3.629380 4.182616 3.364443 2.468065 1.472357 7 C 3.170594 3.533920 3.477098 2.875311 2.526260 8 C 3.926351 3.747837 4.534637 2.439458 2.832828 9 C 4.816538 4.488616 5.265610 1.457934 2.436744 10 H 4.527922 5.437672 3.573162 4.042683 2.701640 11 H 6.098288 5.877862 6.129659 1.088594 2.134172 12 H 5.332866 5.675877 4.824950 2.130451 1.090445 13 C 3.738046 4.653800 3.012499 3.673328 2.440784 14 C 2.871201 3.506558 3.319613 4.220552 3.781550 15 H 4.136731 3.787418 5.010489 3.442604 3.922903 16 H 5.613483 5.064152 6.192321 2.184047 3.392914 17 H 3.460067 4.608128 2.682828 4.600968 3.453581 18 H 2.970818 3.963131 3.073182 4.919238 4.219231 19 H 3.219214 3.615642 3.994354 4.877821 4.662830 6 7 8 9 10 6 C 0.000000 7 C 1.486860 0.000000 8 C 2.524985 1.472661 0.000000 9 C 2.871747 2.467745 1.347061 0.000000 10 H 2.138103 3.486255 4.661582 4.874002 0.000000 11 H 3.469498 3.962381 3.394588 2.184119 4.763710 12 H 2.186753 3.498113 3.923174 3.441168 2.437255 13 C 1.343973 2.484992 3.777636 4.214002 1.080806 14 C 2.487401 1.345989 2.443576 3.676283 4.022274 15 H 3.497722 2.188079 1.090169 2.129929 5.611483 16 H 3.959657 3.469320 2.133598 1.089445 5.932859 17 H 2.144512 2.773037 4.218925 4.916690 1.800614 18 H 2.772772 2.143118 3.453344 4.600186 3.725364 19 H 3.486310 2.137254 2.701601 4.043386 5.101998 11 12 13 14 15 11 H 0.000000 12 H 2.494459 0.000000 13 C 4.571667 2.636987 0.000000 14 C 5.306788 4.658363 2.941602 0.000000 15 H 4.305865 5.013192 4.655726 2.641115 0.000000 16 H 2.458481 4.305853 5.300815 4.574528 2.491903 17 H 5.560896 3.718848 1.081923 2.702179 4.923069 18 H 6.002120 4.921806 2.702720 1.080507 3.721210 19 H 5.936051 5.612034 4.021305 1.079862 2.439436 16 17 18 19 16 H 0.000000 17 H 5.999952 0.000000 18 H 5.560564 2.091667 0.000000 19 H 4.764125 3.725198 1.801856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982987 0.6984524 0.6054642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8987338790 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.125468756517E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 16 0.000495083 -0.000283025 -0.000139193 2 8 0.000104889 -0.000010889 -0.000165883 3 8 0.000609664 -0.000207861 0.000068042 4 6 -0.000186633 -0.000036827 0.000124938 5 6 -0.000299758 0.000017718 0.000163975 6 6 -0.000215318 0.000078691 0.000042468 7 6 -0.000094536 0.000087212 -0.000006547 8 6 0.000050872 0.000034317 -0.000099800 9 6 -0.000002505 -0.000009412 -0.000051302 10 1 -0.000026702 0.000003978 0.000006392 11 1 -0.000016793 -0.000009333 0.000020581 12 1 -0.000032929 -0.000013472 0.000029709 13 6 -0.000238476 0.000115879 -0.000008842 14 6 -0.000125790 0.000165663 0.000048098 15 1 0.000013384 0.000017596 -0.000022284 16 1 0.000011944 0.000003612 -0.000009015 17 1 -0.000021064 0.000013815 -0.000011528 18 1 -0.000020776 0.000014635 0.000007603 19 1 -0.000004554 0.000017703 0.000002588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609664 RMS 0.000143985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017861290 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 7.17529 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.215326 -0.367755 -0.428796 2 8 0 1.848556 -1.459582 -1.238566 3 8 0 2.242018 1.038532 -0.523635 4 6 0 -2.919421 0.126353 -0.731279 5 6 0 -2.200810 1.207604 -0.372772 6 6 0 -0.999177 1.104324 0.471876 7 6 0 -0.636882 -0.246447 0.976950 8 6 0 -1.461969 -1.377441 0.519861 9 6 0 -2.532993 -1.204612 -0.278609 10 1 0 -0.513790 3.183960 0.367665 11 1 0 -3.801527 0.203228 -1.364552 12 1 0 -2.474876 2.209735 -0.703929 13 6 0 -0.267058 2.199284 0.738638 14 6 0 0.400147 -0.458766 1.808131 15 1 0 -1.160909 -2.367780 0.862014 16 1 0 -3.142401 -2.043139 -0.613818 17 1 0 0.644474 2.188392 1.321367 18 1 0 1.014749 0.331961 2.213723 19 1 0 0.663912 -1.435202 2.186321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407954 0.000000 3 O 1.409734 2.628024 0.000000 4 C 5.167326 5.050360 5.245535 0.000000 5 C 4.689045 4.925530 4.448602 1.346861 0.000000 6 C 3.648459 4.196285 3.391270 2.468066 1.472420 7 C 3.182126 3.543672 3.491560 2.875241 2.526239 8 C 3.929620 3.749452 4.543713 2.439449 2.832868 9 C 4.823839 4.492717 5.281332 1.457979 2.436801 10 H 4.549406 5.451893 3.604408 4.042734 2.701900 11 H 6.115895 5.891031 6.158677 1.088603 2.134173 12 H 5.358838 5.695770 4.863467 2.130458 1.090433 13 C 3.756969 4.666097 3.039102 3.673245 2.440913 14 C 2.882187 3.518791 3.327390 4.220249 3.781284 15 H 4.131011 3.780760 5.010279 3.442621 3.922940 16 H 5.616616 5.063645 6.204579 2.184082 3.392938 17 H 3.473403 4.616360 2.697843 4.600729 3.453649 18 H 2.985615 3.977834 3.081974 4.918638 4.218593 19 H 3.222602 3.624062 3.994201 4.877614 4.662619 6 7 8 9 10 6 C 0.000000 7 C 1.486923 0.000000 8 C 2.525003 1.472701 0.000000 9 C 2.871761 2.467742 1.347040 0.000000 10 H 2.138070 3.486269 4.661393 4.873850 0.000000 11 H 3.469526 3.962300 3.394563 2.184139 4.763880 12 H 2.186810 3.498058 3.923197 3.441227 2.437885 13 C 1.343911 2.484987 3.777385 4.213759 1.080779 14 C 2.487355 1.345871 2.443579 3.676150 4.022397 15 H 3.497695 2.188120 1.090172 2.129928 5.611146 16 H 3.959630 3.469333 2.133597 1.089436 5.932577 17 H 2.144394 2.772893 4.218374 4.916167 1.800633 18 H 2.772449 2.142906 3.453311 4.599919 3.725354 19 H 3.486313 2.137237 2.701813 4.043421 5.102073 11 12 13 14 15 11 H 0.000000 12 H 2.494493 0.000000 13 C 4.571665 2.637342 0.000000 14 C 5.306432 4.658015 2.941804 0.000000 15 H 4.305872 5.013215 4.655348 2.641281 0.000000 16 H 2.458498 4.305885 5.300462 4.574464 2.491943 17 H 5.560752 3.719224 1.081934 2.702606 4.922307 18 H 6.001428 4.920997 2.702924 1.080505 3.721452 19 H 5.935764 5.611693 4.021441 1.079827 2.439971 16 17 18 19 16 H 0.000000 17 H 5.999268 0.000000 18 H 5.560394 2.092782 0.000000 19 H 4.764282 3.725447 1.801861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979660 0.6943852 0.6018145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6077872665 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.126169539553E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 16 0.000456360 -0.000255093 -0.000112631 2 8 0.000100862 0.000000195 -0.000150699 3 8 0.000548650 -0.000194005 0.000081289 4 6 -0.000180011 -0.000035453 0.000126675 5 6 -0.000278604 0.000016279 0.000157656 6 6 -0.000195094 0.000071141 0.000030672 7 6 -0.000084037 0.000077472 -0.000013628 8 6 0.000046585 0.000031696 -0.000098767 9 6 -0.000007472 -0.000003968 -0.000043920 10 1 -0.000022979 0.000002892 0.000004111 11 1 -0.000015392 -0.000009186 0.000021682 12 1 -0.000029671 -0.000014634 0.000029238 13 6 -0.000206262 0.000100034 -0.000029449 14 6 -0.000112437 0.000148916 0.000035037 15 1 0.000011813 0.000018612 -0.000022338 16 1 0.000010271 0.000004408 -0.000007894 17 1 -0.000019395 0.000011896 -0.000014572 18 1 -0.000019304 0.000012555 0.000006171 19 1 -0.000003883 0.000016243 0.000001367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548650 RMS 0.000131414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020608184 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 7.44103 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.223359 -0.372731 -0.430463 2 8 0 1.852024 -1.459960 -1.244112 3 8 0 2.261048 1.033425 -0.520476 4 6 0 -2.928530 0.125328 -0.725532 5 6 0 -2.213926 1.208654 -0.365315 6 6 0 -1.007809 1.107633 0.473297 7 6 0 -0.640512 -0.242639 0.976250 8 6 0 -1.459827 -1.376222 0.515091 9 6 0 -2.533404 -1.205677 -0.280407 10 1 0 -0.527326 3.188327 0.368161 11 1 0 -3.813742 0.200461 -1.354681 12 1 0 -2.494488 2.210828 -0.690810 13 6 0 -0.276446 2.203830 0.736743 14 6 0 0.395081 -0.451978 1.809795 15 1 0 -1.152394 -2.366447 0.851866 16 1 0 -3.138610 -2.046030 -0.618612 17 1 0 0.638350 2.194243 1.314389 18 1 0 1.006102 0.340659 2.217063 19 1 0 0.661967 -1.427788 2.187314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407829 0.000000 3 O 1.409538 2.628291 0.000000 4 C 5.184312 5.063176 5.272420 0.000000 5 C 4.711106 4.942239 4.481091 1.346852 0.000000 6 C 3.667248 4.209592 3.417385 2.468053 1.472479 7 C 3.193356 3.553113 3.505365 2.875150 2.526198 8 C 3.932802 3.751021 4.552330 2.439444 2.832907 9 C 4.831471 4.497261 5.296978 1.458025 2.436856 10 H 4.570033 5.465098 3.634324 4.042760 2.702168 11 H 6.134274 5.905093 6.188118 1.088611 2.134176 12 H 5.385224 5.716029 4.902083 2.130471 1.090420 13 C 3.774925 4.677342 3.064201 3.673141 2.441052 14 C 2.892687 3.530589 3.334430 4.219900 3.780968 15 H 4.124922 3.773773 5.009395 3.442643 3.922975 16 H 5.620146 5.063709 6.216830 2.184116 3.392958 17 H 3.485128 4.623000 2.710605 4.600469 3.453732 18 H 3.000006 3.992185 3.090136 4.917984 4.217899 19 H 3.225499 3.632073 3.993339 4.877347 4.662350 6 7 8 9 10 6 C 0.000000 7 C 1.486978 0.000000 8 C 2.524996 1.472737 0.000000 9 C 2.871744 2.467725 1.347022 0.000000 10 H 2.138038 3.486275 4.661143 4.873629 0.000000 11 H 3.469543 3.962192 3.394538 2.184160 4.764038 12 H 2.186870 3.497973 3.923219 3.441286 2.438575 13 C 1.343854 2.484978 3.777075 4.213453 1.080754 14 C 2.487311 1.345762 2.443598 3.676007 4.022558 15 H 3.497636 2.188163 1.090174 2.129934 5.610722 16 H 3.959567 3.469336 2.133597 1.089427 5.932202 17 H 2.144293 2.772764 4.217753 4.915572 1.800653 18 H 2.772148 2.142707 3.453288 4.599632 3.725461 19 H 3.486312 2.137220 2.702037 4.043436 5.102182 11 12 13 14 15 11 H 0.000000 12 H 2.494540 0.000000 13 C 4.571652 2.637739 0.000000 14 C 5.306013 4.657593 2.942058 0.000000 15 H 4.305885 5.013234 4.654887 2.641496 0.000000 16 H 2.458520 4.305920 5.300026 4.574400 2.491992 17 H 5.560595 3.719647 1.081951 2.703164 4.921442 18 H 6.000659 4.920100 2.703273 1.080503 3.721733 19 H 5.935394 5.611269 4.021620 1.079793 2.440576 16 17 18 19 16 H 0.000000 17 H 5.998486 0.000000 18 H 5.560213 2.094239 0.000000 19 H 4.764434 3.725811 1.801865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981578 0.6903577 0.5981754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3276243623 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.126810823906E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 16 0.000421302 -0.000229298 -0.000089539 2 8 0.000097658 0.000010335 -0.000136701 3 8 0.000492567 -0.000180245 0.000092937 4 6 -0.000173742 -0.000034472 0.000128247 5 6 -0.000258421 0.000015264 0.000152427 6 6 -0.000176309 0.000064803 0.000019779 7 6 -0.000074742 0.000068347 -0.000019653 8 6 0.000041739 0.000029069 -0.000097855 9 6 -0.000012014 0.000001104 -0.000037154 10 1 -0.000019501 0.000001918 0.000002013 11 1 -0.000013798 -0.000009128 0.000022863 12 1 -0.000026464 -0.000015818 0.000028943 13 6 -0.000176370 0.000084561 -0.000048759 14 6 -0.000101101 0.000133331 0.000024172 15 1 0.000010181 0.000019659 -0.000022425 16 1 0.000008689 0.000005100 -0.000006921 17 1 -0.000018296 0.000009987 -0.000017693 18 1 -0.000017991 0.000010635 0.000004913 19 1 -0.000003385 0.000014848 0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492567 RMS 0.000120162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023896383 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.70674 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231453 -0.377620 -0.431838 2 8 0 1.855671 -1.460029 -1.249657 3 8 0 2.279662 1.028364 -0.516591 4 6 0 -2.938128 0.124386 -0.719194 5 6 0 -2.227291 1.209689 -0.357507 6 6 0 -1.016247 1.110802 0.474331 7 6 0 -0.644026 -0.238955 0.975181 8 6 0 -1.457672 -1.375019 0.509998 9 6 0 -2.534119 -1.206648 -0.282050 10 1 0 -0.540047 3.192355 0.367391 11 1 0 -3.826769 0.197847 -1.343701 12 1 0 -2.514453 2.211900 -0.677031 13 6 0 -0.285119 2.208067 0.733676 14 6 0 0.390124 -0.445390 1.811072 15 1 0 -1.143711 -2.365122 0.841061 16 1 0 -3.135253 -2.048730 -0.623174 17 1 0 0.633315 2.199656 1.305581 18 1 0 0.997490 0.349112 2.220167 19 1 0 0.660104 -1.420592 2.187868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407711 0.000000 3 O 1.409361 2.628546 0.000000 4 C 5.201841 5.076639 5.299392 0.000000 5 C 4.733442 4.959224 4.513404 1.346844 0.000000 6 C 3.685661 4.222466 3.442635 2.468025 1.472536 7 C 3.204264 3.562219 3.518442 2.875035 2.526134 8 C 3.935924 3.752579 4.560460 2.439442 2.832948 9 C 4.839463 4.502301 5.312511 1.458071 2.436909 10 H 4.589629 5.477133 3.662654 4.042759 2.702450 11 H 6.153431 5.920095 6.217908 1.088618 2.134182 12 H 5.411964 5.736631 4.940651 2.130492 1.090405 13 C 3.791745 4.687379 3.087551 3.673011 2.441203 14 C 2.902710 3.541945 3.340706 4.219497 3.780594 15 H 4.118515 3.766508 5.007839 3.442670 3.923007 16 H 5.624123 5.064422 6.229059 2.184150 3.392974 17 H 3.494999 4.627817 2.720789 4.600182 3.453834 18 H 3.013956 4.006138 3.097611 4.917258 4.217133 19 H 3.227969 3.639713 3.991798 4.877012 4.662013 6 7 8 9 10 6 C 0.000000 7 C 1.487025 0.000000 8 C 2.524962 1.472772 0.000000 9 C 2.871693 2.467693 1.347006 0.000000 10 H 2.138005 3.486274 4.660823 4.873328 0.000000 11 H 3.469548 3.962053 3.394514 2.184183 4.764185 12 H 2.186932 3.497855 3.923240 3.441347 2.439342 13 C 1.343800 2.484965 3.776693 4.213072 1.080729 14 C 2.487266 1.345658 2.443635 3.675849 4.022763 15 H 3.497540 2.188209 1.090174 2.129947 5.610198 16 H 3.959463 3.469328 2.133599 1.089417 5.931719 17 H 2.144210 2.772650 4.217046 4.914888 1.800674 18 H 2.771868 2.142519 3.453277 4.599319 3.725698 19 H 3.486305 2.137203 2.702277 4.043430 5.102331 11 12 13 14 15 11 H 0.000000 12 H 2.494601 0.000000 13 C 4.571626 2.638188 0.000000 14 C 5.305519 4.657082 2.942375 0.000000 15 H 4.305903 5.013249 4.654328 2.641768 0.000000 16 H 2.458549 4.305957 5.299493 4.574335 2.492054 17 H 5.560422 3.720127 1.081975 2.703874 4.920447 18 H 5.999792 4.919092 2.703785 1.080503 3.722061 19 H 5.934927 5.610745 4.021852 1.079761 2.441265 16 17 18 19 16 H 0.000000 17 H 5.997582 0.000000 18 H 5.560018 2.096092 0.000000 19 H 4.764584 3.726305 1.801867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988996 0.6863771 0.5945590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0592318306 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000520 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.127399423946E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 16 0.000389708 -0.000205677 -0.000069363 2 8 0.000095195 0.000019619 -0.000123915 3 8 0.000441261 -0.000166627 0.000103248 4 6 -0.000167911 -0.000033838 0.000129758 5 6 -0.000239143 0.000014678 0.000148262 6 6 -0.000158811 0.000059856 0.000009705 7 6 -0.000066543 0.000059839 -0.000024815 8 6 0.000036433 0.000026447 -0.000097175 9 6 -0.000016188 0.000005825 -0.000030850 10 1 -0.000016273 0.000001044 0.000000063 11 1 -0.000012006 -0.000009149 0.000024153 12 1 -0.000023314 -0.000016999 0.000028814 13 6 -0.000148891 0.000069240 -0.000066947 14 6 -0.000091507 0.000118888 0.000015136 15 1 0.000008499 0.000020723 -0.000022559 16 1 0.000007182 0.000005680 -0.000006070 17 1 -0.000017841 0.000008066 -0.000020920 18 1 -0.000016817 0.000008881 0.000003807 19 1 -0.000003033 0.000013505 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441261 RMS 0.000110197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027822634 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.97245 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.239591 -0.382385 -0.432910 2 8 0 1.859516 -1.459764 -1.255185 3 8 0 2.297754 1.023395 -0.511946 4 6 0 -2.948213 0.123540 -0.712231 5 6 0 -2.240862 1.210708 -0.349337 6 6 0 -1.024433 1.113801 0.474940 7 6 0 -0.647416 -0.235430 0.973734 8 6 0 -1.455536 -1.373846 0.504583 9 6 0 -2.535173 -1.207518 -0.283521 10 1 0 -0.551806 3.195990 0.365238 11 1 0 -3.840614 0.195416 -1.331551 12 1 0 -2.534698 2.212955 -0.662564 13 6 0 -0.292965 2.211936 0.729328 14 6 0 0.385264 -0.439057 1.811971 15 1 0 -1.134921 -2.363819 0.829595 16 1 0 -3.132396 -2.051214 -0.627484 17 1 0 0.629507 2.204537 1.294770 18 1 0 0.988924 0.357253 2.223029 19 1 0 0.658272 -1.413671 2.188017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407601 0.000000 3 O 1.409201 2.628790 0.000000 4 C 5.219893 5.090766 5.326351 0.000000 5 C 4.755984 4.976453 4.545389 1.346838 0.000000 6 C 3.703595 4.234824 3.466849 2.467979 1.472590 7 C 3.214817 3.570963 3.530710 2.874892 2.526045 8 C 3.939016 3.754162 4.568072 2.439444 2.832991 9 C 4.847838 4.507887 5.327883 1.458118 2.436959 10 H 4.608005 5.487831 3.689121 4.042729 2.702752 11 H 6.173354 5.936070 6.247948 1.088624 2.134190 12 H 5.438967 5.757532 4.978988 2.130520 1.090389 13 C 3.807248 4.696046 3.108893 3.672851 2.441368 14 C 2.912255 3.552844 3.346188 4.219026 3.780147 15 H 4.111853 3.759026 5.005618 3.442704 3.923039 16 H 5.628596 5.065867 6.241242 2.184184 3.392984 17 H 3.502772 4.630583 2.728070 4.599857 3.453955 18 H 3.027415 4.019633 3.104331 4.916444 4.216274 19 H 3.230074 3.647019 3.989611 4.876596 4.661599 6 7 8 9 10 6 C 0.000000 7 C 1.487065 0.000000 8 C 2.524899 1.472804 0.000000 9 C 2.871606 2.467645 1.346993 0.000000 10 H 2.137972 3.486266 4.660424 4.872937 0.000000 11 H 3.469541 3.961878 3.394491 2.184208 4.764325 12 H 2.186996 3.497698 3.923259 3.441411 2.440204 13 C 1.343748 2.484949 3.776230 4.212603 1.080705 14 C 2.487221 1.345560 2.443694 3.675673 4.023022 15 H 3.497403 2.188259 1.090171 2.129968 5.609557 16 H 3.959314 3.469308 2.133603 1.089408 5.931113 17 H 2.144142 2.772551 4.216234 4.914095 1.800697 18 H 2.771604 2.142340 3.453281 4.598974 3.726079 19 H 3.486293 2.137184 2.702539 4.043401 5.102527 11 12 13 14 15 11 H 0.000000 12 H 2.494679 0.000000 13 C 4.571584 2.638698 0.000000 14 C 5.304934 4.656465 2.942766 0.000000 15 H 4.305927 5.013260 4.653652 2.642108 0.000000 16 H 2.458583 4.305997 5.298845 4.574268 2.492129 17 H 5.560226 3.720675 1.082005 2.704763 4.919296 18 H 5.998805 4.917945 2.704483 1.080502 3.722447 19 H 5.934348 5.610105 4.022145 1.079729 2.442055 16 17 18 19 16 H 0.000000 17 H 5.996532 0.000000 18 H 5.559804 2.098405 0.000000 19 H 4.764732 3.726949 1.801868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002158 0.6824540 0.5909800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8037858252 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 -0.000045 -0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.127942044182E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 16 0.000361406 -0.000184206 -0.000051679 2 8 0.000093409 0.000028140 -0.000112327 3 8 0.000394543 -0.000153271 0.000112482 4 6 -0.000162596 -0.000033479 0.000131295 5 6 -0.000220711 0.000014520 0.000145136 6 6 -0.000142479 0.000056483 0.000000384 7 6 -0.000059304 0.000051992 -0.000029259 8 6 0.000030686 0.000023839 -0.000096786 9 6 -0.000019986 0.000010183 -0.000024915 10 1 -0.000013299 0.000000258 -0.000001761 11 1 -0.000010012 -0.000009232 0.000025572 12 1 -0.000020217 -0.000018135 0.000028826 13 6 -0.000123921 0.000053856 -0.000084156 14 6 -0.000083406 0.000105555 0.000007579 15 1 0.000006783 0.000021766 -0.000022730 16 1 0.000005742 0.000006131 -0.000005322 17 1 -0.000018087 0.000006099 -0.000024275 18 1 -0.000015759 0.000007301 0.000002831 19 1 -0.000002791 0.000012202 -0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394543 RMS 0.000101493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032478374 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 8.23814 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.247750 -0.386988 -0.433668 2 8 0 1.863572 -1.459142 -1.260674 3 8 0 2.315204 1.018569 -0.506519 4 6 0 -2.958766 0.122806 -0.704624 5 6 0 -2.254576 1.211710 -0.340803 6 6 0 -1.032304 1.116598 0.475090 7 6 0 -0.650673 -0.232104 0.971904 8 6 0 -1.453457 -1.372720 0.498854 9 6 0 -2.536600 -1.208276 -0.284802 10 1 0 -0.562460 3.199179 0.361593 11 1 0 -3.855256 0.193203 -1.318189 12 1 0 -2.555121 2.213996 -0.647406 13 6 0 -0.299875 2.215375 0.723607 14 6 0 0.380494 -0.433038 1.812499 15 1 0 -1.126101 -2.362558 0.817479 16 1 0 -3.130108 -2.053454 -0.631514 17 1 0 0.627045 2.208788 1.281814 18 1 0 0.980428 0.365008 2.225639 19 1 0 0.656424 -1.407085 2.187792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407496 0.000000 3 O 1.409058 2.629025 0.000000 4 C 5.238426 5.105555 5.353166 0.000000 5 C 4.778640 4.993872 4.576861 1.346834 0.000000 6 C 3.720936 4.246577 3.489839 2.467915 1.472643 7 C 3.224977 3.579309 3.542081 2.874717 2.525927 8 C 3.942106 3.755808 4.575133 2.439450 2.833037 9 C 4.856612 4.514065 5.343033 1.458168 2.437008 10 H 4.624966 5.497030 3.713439 4.042669 2.703082 11 H 6.194003 5.953028 6.278105 1.088629 2.134202 12 H 5.466111 5.778659 5.016868 2.130559 1.090371 13 C 3.821252 4.703185 3.127969 3.672655 2.441551 14 C 2.921307 3.563258 3.350837 4.218475 3.779617 15 H 4.105011 3.751403 5.002756 3.442745 3.923069 16 H 5.633615 5.068126 6.253349 2.184219 3.392988 17 H 3.508221 4.631085 2.732148 4.599489 3.454098 18 H 3.040316 4.032598 3.110218 4.915522 4.215304 19 H 3.231868 3.654016 3.986810 4.876088 4.661094 6 7 8 9 10 6 C 0.000000 7 C 1.487099 0.000000 8 C 2.524805 1.472835 0.000000 9 C 2.871478 2.467578 1.346981 0.000000 10 H 2.137938 3.486253 4.659933 4.872445 0.000000 11 H 3.469520 3.961662 3.394466 2.184236 4.764459 12 H 2.187065 3.497498 3.923278 3.441479 2.441180 13 C 1.343698 2.484928 3.775672 4.212033 1.080682 14 C 2.487174 1.345467 2.443776 3.675473 4.023343 15 H 3.497221 2.188313 1.090166 2.129999 5.608783 16 H 3.959115 3.469274 2.133610 1.089398 5.930366 17 H 2.144090 2.772465 4.215295 4.913172 1.800723 18 H 2.771354 2.142169 3.453301 4.598590 3.726620 19 H 3.486277 2.137163 2.702829 4.043346 5.102778 11 12 13 14 15 11 H 0.000000 12 H 2.494776 0.000000 13 C 4.571526 2.639283 0.000000 14 C 5.304240 4.655723 2.943243 0.000000 15 H 4.305958 5.013266 4.652842 2.642526 0.000000 16 H 2.458624 4.306042 5.298064 4.574197 2.492222 17 H 5.560002 3.721303 1.082044 2.705856 4.917960 18 H 5.997673 4.916630 2.705390 1.080502 3.722902 19 H 5.933639 5.609331 4.022507 1.079699 2.442966 16 17 18 19 16 H 0.000000 17 H 5.995309 0.000000 18 H 5.559568 2.101240 0.000000 19 H 4.764882 3.727760 1.801867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021273 0.6786018 0.5874562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5626125777 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.128445263067E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 16 0.000336255 -0.000164833 -0.000036108 2 8 0.000092229 0.000035961 -0.000101937 3 8 0.000352186 -0.000140288 0.000120875 4 6 -0.000157838 -0.000033257 0.000132906 5 6 -0.000203080 0.000014760 0.000142988 6 6 -0.000127160 0.000054797 -0.000008250 7 6 -0.000052934 0.000044840 -0.000033144 8 6 0.000024557 0.000021269 -0.000096730 9 6 -0.000023441 0.000014133 -0.000019213 10 1 -0.000010597 -0.000000460 -0.000003480 11 1 -0.000007820 -0.000009352 0.000027115 12 1 -0.000017194 -0.000019175 0.000028943 13 6 -0.000101556 0.000038229 -0.000100494 14 6 -0.000076545 0.000093296 0.000001196 15 1 0.000005058 0.000022731 -0.000022924 16 1 0.000004368 0.000006443 -0.000004658 17 1 -0.000019058 0.000004067 -0.000027743 18 1 -0.000014794 0.000005906 0.000001968 19 1 -0.000002636 0.000010935 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352186 RMS 0.000094029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037909204 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.50382 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.255899 -0.391387 -0.434105 2 8 0 1.867849 -1.458143 -1.266100 3 8 0 2.331884 1.013936 -0.500299 4 6 0 -2.969751 0.122201 -0.696365 5 6 0 -2.268354 1.212694 -0.331922 6 6 0 -1.039793 1.119162 0.474751 7 6 0 -0.653786 -0.229015 0.969690 8 6 0 -1.451476 -1.371658 0.492833 9 6 0 -2.538430 -1.208913 -0.285869 10 1 0 -0.571874 3.201869 0.356373 11 1 0 -3.870648 0.191241 -1.303601 12 1 0 -2.575592 2.215029 -0.631578 13 6 0 -0.305752 2.218326 0.716442 14 6 0 0.375816 -0.427393 1.812662 15 1 0 -1.117338 -2.361358 0.804747 16 1 0 -3.128458 -2.055422 -0.635229 17 1 0 0.626017 2.212313 1.266616 18 1 0 0.972038 0.372303 2.227978 19 1 0 0.654523 -1.400899 2.187220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407397 0.000000 3 O 1.408932 2.629250 0.000000 4 C 5.257373 5.120982 5.379681 0.000000 5 C 4.801290 5.011410 4.607607 1.346830 0.000000 6 C 3.737562 4.257634 3.511411 2.467829 1.472695 7 C 3.234698 3.587220 3.552467 2.874506 2.525776 8 C 3.945222 3.757558 4.581614 2.439460 2.833087 9 C 4.865790 4.520869 5.357891 1.458221 2.437056 10 H 4.640329 5.504578 3.735338 4.042576 2.703444 11 H 6.215309 5.970948 6.308212 1.088632 2.134216 12 H 5.493242 5.799912 5.054026 2.130607 1.090351 13 C 3.833591 4.708656 3.144541 3.672418 2.441755 14 C 2.929842 3.573148 3.354612 4.217829 3.778989 15 H 4.098081 3.743734 4.999289 3.442794 3.923098 16 H 5.639218 5.071275 6.265342 2.184255 3.392987 17 H 3.511157 4.629152 2.732779 4.599067 3.454265 18 H 3.052574 4.044946 3.115184 4.914472 4.214200 19 H 3.233399 3.660718 3.983432 4.875475 4.660488 6 7 8 9 10 6 C 0.000000 7 C 1.487128 0.000000 8 C 2.524677 1.472865 0.000000 9 C 2.871305 2.467491 1.346972 0.000000 10 H 2.137902 3.486235 4.659341 4.871839 0.000000 11 H 3.469484 3.961398 3.394440 2.184266 4.764589 12 H 2.187137 3.497249 3.923297 3.441551 2.442291 13 C 1.343649 2.484903 3.775006 4.211348 1.080660 14 C 2.487125 1.345376 2.443886 3.675246 4.023734 15 H 3.496989 2.188372 1.090158 2.130041 5.607857 16 H 3.958859 3.469226 2.133619 1.089387 5.929461 17 H 2.144051 2.772390 4.214210 4.912100 1.800752 18 H 2.771114 2.142003 3.453339 4.598159 3.727333 19 H 3.486254 2.137139 2.703152 4.043263 5.103089 11 12 13 14 15 11 H 0.000000 12 H 2.494896 0.000000 13 C 4.571448 2.639951 0.000000 14 C 5.303420 4.654838 2.943818 0.000000 15 H 4.305997 5.013267 4.651879 2.643033 0.000000 16 H 2.458671 4.306092 5.297132 4.574122 2.492335 17 H 5.559744 3.722023 1.082092 2.707178 4.916409 18 H 5.996370 4.915118 2.706528 1.080501 3.723437 19 H 5.932783 5.608405 4.022948 1.079669 2.444014 16 17 18 19 16 H 0.000000 17 H 5.993886 0.000000 18 H 5.559306 2.104658 0.000000 19 H 4.765036 3.728757 1.801867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046469 0.6748367 0.5840075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3370959953 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.128915470502E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 16 0.000314107 -0.000147444 -0.000022334 2 8 0.000091596 0.000043128 -0.000092725 3 8 0.000313928 -0.000127810 0.000128643 4 6 -0.000153627 -0.000033026 0.000134603 5 6 -0.000186265 0.000015340 0.000141691 6 6 -0.000112713 0.000054832 -0.000016211 7 6 -0.000047326 0.000038413 -0.000036594 8 6 0.000018085 0.000018754 -0.000096976 9 6 -0.000026574 0.000017634 -0.000013671 10 1 -0.000008175 -0.000001134 -0.000005107 11 1 -0.000005470 -0.000009474 0.000028753 12 1 -0.000014280 -0.000020049 0.000029122 13 6 -0.000081879 0.000022258 -0.000116019 14 6 -0.000070683 0.000082063 -0.000004308 15 1 0.000003354 0.000023544 -0.000023112 16 1 0.000003060 0.000006602 -0.000004051 17 1 -0.000020705 0.000001959 -0.000031286 18 1 -0.000013892 0.000004708 0.000001204 19 1 -0.000002542 0.000009702 -0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314107 RMS 0.000087772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044273616 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 8.76948 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.264004 -0.395546 -0.434215 2 8 0 1.872345 -1.456756 -1.271437 3 8 0 2.347668 1.009549 -0.493292 4 6 0 -2.981111 0.121739 -0.687467 5 6 0 -2.282098 1.213658 -0.322723 6 6 0 -1.046838 1.121466 0.473902 7 6 0 -0.656743 -0.226200 0.967097 8 6 0 -1.449636 -1.370673 0.486554 9 6 0 -2.540684 -1.209420 -0.286702 10 1 0 -0.579944 3.204016 0.349534 11 1 0 -3.886712 0.189561 -1.287809 12 1 0 -2.595954 2.216057 -0.615139 13 6 0 -0.310529 2.220737 0.707804 14 6 0 0.371242 -0.422179 1.812460 15 1 0 -1.108733 -2.360235 0.791464 16 1 0 -3.127510 -2.057093 -0.638589 17 1 0 0.626467 2.215030 1.249150 18 1 0 0.963805 0.379068 2.230015 19 1 0 0.652544 -1.395173 2.186326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407304 0.000000 3 O 1.408822 2.629468 0.000000 4 C 5.276643 5.136994 5.405719 0.000000 5 C 4.823797 5.028973 4.637401 1.346828 0.000000 6 C 3.753356 4.267912 3.531383 2.467720 1.472745 7 C 3.243935 3.594661 3.561783 2.874253 2.525591 8 C 3.948393 3.759455 4.587491 2.439474 2.833141 9 C 4.875365 4.528322 5.372382 1.458278 2.437104 10 H 4.653939 5.510360 3.754592 4.042450 2.703845 11 H 6.237170 5.989772 6.338070 1.088634 2.134233 12 H 5.520181 5.821167 5.090178 2.130668 1.090328 13 C 3.844134 4.712355 3.158421 3.672136 2.441982 14 C 2.937823 3.582468 3.357469 4.217078 3.778251 15 H 4.091167 3.736129 4.995273 3.442853 3.923126 16 H 5.645435 5.075377 6.277179 2.184291 3.392979 17 H 3.511460 4.624672 2.729803 4.598584 3.454458 18 H 3.064093 4.056582 3.119132 4.913276 4.212944 19 H 3.234701 3.667128 3.979508 4.874747 4.659770 6 7 8 9 10 6 C 0.000000 7 C 1.487152 0.000000 8 C 2.524512 1.472895 0.000000 9 C 2.871084 2.467381 1.346964 0.000000 10 H 2.137866 3.486210 4.658639 4.871110 0.000000 11 H 3.469432 3.961081 3.394412 2.184298 4.764718 12 H 2.187213 3.496946 3.923315 3.441630 2.443553 13 C 1.343599 2.484874 3.774221 4.210536 1.080638 14 C 2.487072 1.345287 2.444026 3.674988 4.024201 15 H 3.496701 2.188435 1.090147 2.130094 5.606765 16 H 3.958543 3.469162 2.133631 1.089375 5.928384 17 H 2.144025 2.772325 4.212959 4.910860 1.800786 18 H 2.770880 2.141842 3.453397 4.597673 3.728230 19 H 3.486225 2.137112 2.703514 4.043152 5.103466 11 12 13 14 15 11 H 0.000000 12 H 2.495040 0.000000 13 C 4.571349 2.640714 0.000000 14 C 5.302458 4.653792 2.944500 0.000000 15 H 4.306043 5.013264 4.650746 2.643637 0.000000 16 H 2.458725 4.306148 5.296034 4.574040 2.492470 17 H 5.559449 3.722845 1.082150 2.708751 4.914616 18 H 5.994874 4.913381 2.707914 1.080500 3.724060 19 H 5.931766 5.607310 4.023474 1.079641 2.445216 16 17 18 19 16 H 0.000000 17 H 5.992239 0.000000 18 H 5.559013 2.108708 0.000000 19 H 4.765196 3.729952 1.801866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077767 0.6711762 0.5806547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1285333719 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000475 0.000180 -0.000091 Rot= 1.000000 0.000031 -0.000065 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.129358755801E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 16 0.000294815 -0.000131861 -0.000010095 2 8 0.000091448 0.000049706 -0.000084643 3 8 0.000279471 -0.000116028 0.000135956 4 6 -0.000149959 -0.000032587 0.000136400 5 6 -0.000170296 0.000016163 0.000141063 6 6 -0.000099026 0.000056428 -0.000023544 7 6 -0.000042425 0.000032716 -0.000039730 8 6 0.000011377 0.000016337 -0.000097458 9 6 -0.000029438 0.000020620 -0.000008212 10 1 -0.000006038 -0.000001789 -0.000006658 11 1 -0.000003023 -0.000009554 0.000030429 12 1 -0.000011518 -0.000020682 0.000029294 13 6 -0.000064906 0.000005995 -0.000130728 14 6 -0.000065575 0.000071790 -0.000009196 15 1 0.000001710 0.000024126 -0.000023259 16 1 0.000001822 0.000006609 -0.000003480 17 1 -0.000022928 -0.000000207 -0.000034796 18 1 -0.000013015 0.000003709 0.000000516 19 1 -0.000002495 0.000008511 -0.000001858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294815 RMS 0.000082675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051083067 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 9.03513 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.272028 -0.399432 -0.434001 2 8 0 1.877054 -1.454979 -1.276659 3 8 0 2.362442 1.005448 -0.485526 4 6 0 -2.992775 0.121432 -0.677962 5 6 0 -2.295703 1.214604 -0.313258 6 6 0 -1.053386 1.123487 0.472535 7 6 0 -0.659533 -0.223688 0.964140 8 6 0 -1.447981 -1.369779 0.480064 9 6 0 -2.543376 -1.209790 -0.287275 10 1 0 -0.586607 3.205588 0.341082 11 1 0 -3.903338 0.188191 -1.270872 12 1 0 -2.616035 2.217085 -0.598176 13 6 0 -0.314172 2.222568 0.697710 14 6 0 0.366793 -0.417444 1.811888 15 1 0 -1.100392 -2.359207 0.777721 16 1 0 -3.127316 -2.058445 -0.641550 17 1 0 0.628379 2.216876 1.229467 18 1 0 0.955793 0.385245 2.231708 19 1 0 0.650479 -1.389957 2.185126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407216 0.000000 3 O 1.408729 2.629676 0.000000 4 C 5.296128 5.153518 5.431102 0.000000 5 C 4.846015 5.046456 4.666019 1.346827 0.000000 6 C 3.768219 4.277342 3.549605 2.467587 1.472794 7 C 3.252650 3.601601 3.569963 2.873957 2.525368 8 C 3.951653 3.761542 4.592754 2.439492 2.833201 9 C 4.885318 4.536431 5.386430 1.458338 2.437151 10 H 4.665696 5.514309 3.771046 4.042291 2.704290 11 H 6.259457 6.009407 6.367470 1.088634 2.134254 12 H 5.546736 5.842281 5.125036 2.130741 1.090302 13 C 3.852802 4.714229 3.169493 3.671806 2.442235 14 C 2.945210 3.591168 3.359367 4.216212 3.777395 15 H 4.084386 3.728712 4.990783 3.442920 3.923153 16 H 5.652284 5.080478 6.288817 2.184329 3.392964 17 H 3.509099 4.617616 2.723185 4.598035 3.454678 18 H 3.074768 4.067405 3.121966 4.911921 4.211521 19 H 3.235798 3.673237 3.975068 4.873896 4.658932 6 7 8 9 10 6 C 0.000000 7 C 1.487171 0.000000 8 C 2.524310 1.472924 0.000000 9 C 2.870813 2.467246 1.346958 0.000000 10 H 2.137828 3.486181 4.657818 4.870251 0.000000 11 H 3.469362 3.960706 3.394381 2.184333 4.764849 12 H 2.187293 3.496585 3.923333 3.441716 2.444980 13 C 1.343548 2.484840 3.773308 4.209588 1.080617 14 C 2.487016 1.345200 2.444198 3.674695 4.024749 15 H 3.496356 2.188504 1.090131 2.130159 5.605495 16 H 3.958164 3.469082 2.133645 1.089363 5.927125 17 H 2.144010 2.772267 4.211528 4.909437 1.800825 18 H 2.770648 2.141683 3.453476 4.597129 3.729316 19 H 3.486191 2.137082 2.703919 4.043011 5.103912 11 12 13 14 15 11 H 0.000000 12 H 2.495211 0.000000 13 C 4.571227 2.641577 0.000000 14 C 5.301342 4.652572 2.945297 0.000000 15 H 4.306097 5.013254 4.649431 2.644348 0.000000 16 H 2.458786 4.306210 5.294759 4.573952 2.492631 17 H 5.559111 3.723776 1.082220 2.710587 4.912561 18 H 5.993167 4.911399 2.709560 1.080500 3.724781 19 H 5.930574 5.606036 4.024089 1.079613 2.446586 16 17 18 19 16 H 0.000000 17 H 5.990352 0.000000 18 H 5.558688 2.113423 0.000000 19 H 4.765365 3.731356 1.801868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115055 0.6676370 0.5774171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9379594875 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.129780757793E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 16 0.000278198 -0.000117863 0.000000883 2 8 0.000091715 0.000055687 -0.000077667 3 8 0.000248516 -0.000105071 0.000142908 4 6 -0.000146764 -0.000031756 0.000138247 5 6 -0.000155258 0.000017099 0.000140847 6 6 -0.000086068 0.000059256 -0.000030269 7 6 -0.000038158 0.000027745 -0.000042664 8 6 0.000004498 0.000014046 -0.000098047 9 6 -0.000032089 0.000023034 -0.000002776 10 1 -0.000004192 -0.000002440 -0.000008124 11 1 -0.000000570 -0.000009550 0.000032069 12 1 -0.000008971 -0.000021010 0.000029398 13 6 -0.000050564 -0.000010330 -0.000144553 14 6 -0.000060988 0.000062392 -0.000013709 15 1 0.000000167 0.000024400 -0.000023323 16 1 0.000000663 0.000006469 -0.000002923 17 1 -0.000025526 -0.000002393 -0.000038138 18 1 -0.000012136 0.000002912 -0.000000103 19 1 -0.000002472 0.000007372 -0.000002055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278198 RMS 0.000078663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058111896 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 9.30078 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.279937 -0.403023 -0.433472 2 8 0 1.881965 -1.452820 -1.281746 3 8 0 2.376121 1.001666 -0.477046 4 6 0 -3.004658 0.121291 -0.667903 5 6 0 -2.309062 1.215533 -0.303587 6 6 0 -1.059401 1.125214 0.470656 7 6 0 -0.662148 -0.221500 0.960837 8 6 0 -1.446554 -1.368985 0.473422 9 6 0 -2.546512 -1.210019 -0.287569 10 1 0 -0.591855 3.206573 0.331080 11 1 0 -3.920394 0.187147 -1.252890 12 1 0 -2.635663 2.218117 -0.580810 13 6 0 -0.316693 2.223799 0.686230 14 6 0 0.362500 -0.413222 1.810937 15 1 0 -1.092423 -2.358284 0.763632 16 1 0 -3.127915 -2.059466 -0.644067 17 1 0 0.631675 2.217814 1.207703 18 1 0 0.948075 0.390793 2.233003 19 1 0 0.648334 -1.385288 2.183623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407134 0.000000 3 O 1.408651 2.629873 0.000000 4 C 5.315714 5.170465 5.455664 0.000000 5 C 4.867804 5.063754 4.693268 1.346828 0.000000 6 C 3.782081 4.285884 3.565980 2.467429 1.472842 7 C 3.260815 3.608024 3.576970 2.873614 2.525106 8 C 3.955033 3.763865 4.597414 2.439515 2.833266 9 C 4.895625 4.545189 5.399978 1.458402 2.437199 10 H 4.675565 5.516424 3.784648 4.042098 2.704782 11 H 6.282027 6.029734 6.396208 1.088632 2.134278 12 H 5.572720 5.863109 5.158342 2.130827 1.090273 13 C 3.859588 4.714292 3.177746 3.671427 2.442514 14 C 2.951956 3.599198 3.360274 4.215224 3.776415 15 H 4.077857 3.721615 4.985914 3.442997 3.923179 16 H 5.659773 5.086605 6.300225 2.184368 3.392944 17 H 3.504142 4.608051 2.713022 4.597416 3.454925 18 H 3.084492 4.077318 3.123595 4.910396 4.209921 19 H 3.236690 3.679020 3.970133 4.872919 4.657970 6 7 8 9 10 6 C 0.000000 7 C 1.487187 0.000000 8 C 2.524069 1.472953 0.000000 9 C 2.870491 2.467087 1.346953 0.000000 10 H 2.137787 3.486146 4.656877 4.869260 0.000000 11 H 3.469274 3.960272 3.394346 2.184369 4.764984 12 H 2.187377 3.496165 3.923351 3.441810 2.446577 13 C 1.343494 2.484801 3.772264 4.208501 1.080597 14 C 2.486955 1.345114 2.444404 3.674366 4.025381 15 H 3.495952 2.188578 1.090111 2.130237 5.604043 16 H 3.957720 3.468984 2.133664 1.089349 5.925680 17 H 2.144004 2.772214 4.209909 4.907825 1.800871 18 H 2.770416 2.141524 3.453577 4.596523 3.730591 19 H 3.486150 2.137048 2.704369 4.042839 5.104427 11 12 13 14 15 11 H 0.000000 12 H 2.495409 0.000000 13 C 4.571083 2.642545 0.000000 14 C 5.300063 4.651170 2.946210 0.000000 15 H 4.306158 5.013238 4.647928 2.645168 0.000000 16 H 2.458853 4.306278 5.293300 4.573857 2.492817 17 H 5.558729 3.724819 1.082300 2.712692 4.910232 18 H 5.991237 4.909158 2.711468 1.080499 3.725602 19 H 5.929203 5.604575 4.024795 1.079587 2.448128 16 17 18 19 16 H 0.000000 17 H 5.988214 0.000000 18 H 5.558327 2.118810 0.000000 19 H 4.765544 3.732967 1.801874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158089 0.6642325 0.5743104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7659568497 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000439 0.000133 -0.000153 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.130186492663E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 16 0.000264020 -0.000105190 0.000010755 2 8 0.000092357 0.000061139 -0.000071671 3 8 0.000220772 -0.000095162 0.000149517 4 6 -0.000143950 -0.000030397 0.000140073 5 6 -0.000141257 0.000018008 0.000140744 6 6 -0.000073867 0.000062826 -0.000036422 7 6 -0.000034489 0.000023451 -0.000045482 8 6 -0.000002441 0.000011917 -0.000098576 9 6 -0.000034612 0.000024851 0.000002649 10 1 -0.000002623 -0.000003101 -0.000009496 11 1 0.000001783 -0.000009426 0.000033589 12 1 -0.000006695 -0.000020992 0.000029377 13 6 -0.000038709 -0.000026314 -0.000157326 14 6 -0.000056694 0.000053779 -0.000018056 15 1 -0.000001240 0.000024317 -0.000023268 16 1 -0.000000412 0.000006207 -0.000002351 17 1 -0.000028267 -0.000004523 -0.000041143 18 1 -0.000011228 0.000002312 -0.000000668 19 1 -0.000002451 0.000006295 -0.000002245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264020 RMS 0.000075620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064830845 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 9.56643 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.287707 -0.406308 -0.432645 2 8 0 1.887062 -1.450297 -1.286681 3 8 0 2.388661 0.998217 -0.467914 4 6 0 -3.016674 0.121318 -0.657359 5 6 0 -2.322082 1.216447 -0.293785 6 6 0 -1.064868 1.126644 0.468284 7 6 0 -0.664584 -0.219643 0.957213 8 6 0 -1.445394 -1.368295 0.466693 9 6 0 -2.550089 -1.210105 -0.287562 10 1 0 -0.595739 3.206975 0.319643 11 1 0 -3.937742 0.186437 -1.233990 12 1 0 -2.654680 2.219158 -0.563177 13 6 0 -0.318154 2.224431 0.673478 14 6 0 0.358398 -0.409529 1.809593 15 1 0 -1.084925 -2.357472 0.749327 16 1 0 -3.129332 -2.060154 -0.646095 17 1 0 0.636218 2.217843 1.184070 18 1 0 0.940730 0.395695 2.233838 19 1 0 0.646136 -1.381183 2.181813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407056 0.000000 3 O 1.408590 2.630058 0.000000 4 C 5.335292 5.187740 5.479278 0.000000 5 C 4.889046 5.080773 4.719009 1.346830 0.000000 6 C 3.794914 4.293533 3.580479 2.467245 1.472889 7 C 3.268420 3.613927 3.582803 2.873225 2.524806 8 C 3.958569 3.766472 4.601506 2.439541 2.833337 9 C 4.906262 4.554584 5.412990 1.458471 2.437248 10 H 4.683589 5.516771 3.795458 4.041873 2.705320 11 H 6.304737 6.050621 6.424113 1.088627 2.134306 12 H 5.597972 5.883518 5.189900 2.130926 1.090240 13 C 3.864557 4.712624 3.183272 3.670998 2.442818 14 C 2.958018 3.606511 3.360172 4.214115 3.775311 15 H 4.071701 3.714970 4.980776 3.443083 3.923205 16 H 5.667899 5.093769 6.311389 2.184408 3.392917 17 H 3.496762 4.596136 2.699554 4.596727 3.455198 18 H 3.093168 4.086232 3.123941 4.908701 4.208141 19 H 3.237364 3.684444 3.964719 4.871815 4.656886 6 7 8 9 10 6 C 0.000000 7 C 1.487201 0.000000 8 C 2.523792 1.472982 0.000000 9 C 2.870119 2.466902 1.346950 0.000000 10 H 2.137745 3.486107 4.655817 4.868139 0.000000 11 H 3.469168 3.959776 3.394306 2.184407 4.765124 12 H 2.187464 3.495685 3.923369 3.441911 2.448344 13 C 1.343437 2.484756 3.771089 4.207276 1.080576 14 C 2.486890 1.345029 2.444643 3.674000 4.026093 15 H 3.495490 2.188657 1.090088 2.130327 5.602410 16 H 3.957213 3.468870 2.133685 1.089335 5.924052 17 H 2.144005 2.772163 4.208102 4.906025 1.800926 18 H 2.770179 2.141365 3.453701 4.595853 3.732047 19 H 3.486103 2.137010 2.704866 4.042639 5.105010 11 12 13 14 15 11 H 0.000000 12 H 2.495635 0.000000 13 C 4.570916 2.643615 0.000000 14 C 5.298621 4.649588 2.947240 0.000000 15 H 4.306226 5.013217 4.646238 2.646097 0.000000 16 H 2.458926 4.306354 5.291660 4.573754 2.493030 17 H 5.558303 3.725974 1.082392 2.715059 4.907631 18 H 5.989082 4.906657 2.713630 1.080499 3.726524 19 H 5.927654 5.602929 4.025591 1.079562 2.449843 16 17 18 19 16 H 0.000000 17 H 5.985827 0.000000 18 H 5.557932 2.124845 0.000000 19 H 4.765734 3.734780 1.801884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206510 0.6609704 0.5713441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6125204369 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ex3\ISC trial_03_pm6_endo.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.130580181318E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 16 0.000252032 -0.000093601 0.000019680 2 8 0.000093313 0.000066064 -0.000066549 3 8 0.000195990 -0.000086427 0.000155703 4 6 -0.000141416 -0.000028426 0.000141809 5 6 -0.000128384 0.000018751 0.000140447 6 6 -0.000062552 0.000066532 -0.000042040 7 6 -0.000031384 0.000019755 -0.000048253 8 6 -0.000009353 0.000009989 -0.000098868 9 6 -0.000037078 0.000026080 0.000008084 10 1 -0.000001325 -0.000003755 -0.000010751 11 1 0.000003949 -0.000009161 0.000034899 12 1 -0.000004719 -0.000020621 0.000029171 13 6 -0.000029128 -0.000041423 -0.000168812 14 6 -0.000052487 0.000045864 -0.000022411 15 1 -0.000002487 0.000023867 -0.000023070 16 1 -0.000001393 0.000005850 -0.000001753 17 1 -0.000030883 -0.000006516 -0.000043633 18 1 -0.000010271 0.000001876 -0.000001200 19 1 -0.000002423 0.000005303 -0.000002450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252032 RMS 0.000073393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070761786 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 9.83210 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83210 2 -0.00761 -9.56643 3 -0.00757 -9.30078 4 -0.00753 -9.03513 5 -0.00748 -8.76948 6 -0.00744 -8.50382 7 -0.00739 -8.23814 8 -0.00733 -7.97245 9 -0.00727 -7.70674 10 -0.00721 -7.44103 11 -0.00714 -7.17529 12 -0.00706 -6.90955 13 -0.00698 -6.64381 14 -0.00689 -6.37805 15 -0.00678 -6.11230 16 -0.00667 -5.84654 17 -0.00655 -5.58078 18 -0.00642 -5.31502 19 -0.00627 -5.04926 20 -0.00611 -4.78351 21 -0.00593 -4.51775 22 -0.00574 -4.25199 23 -0.00552 -3.98623 24 -0.00529 -3.72047 25 -0.00503 -3.45472 26 -0.00474 -3.18896 27 -0.00442 -2.92320 28 -0.00407 -2.65744 29 -0.00368 -2.39168 30 -0.00327 -2.12592 31 -0.00282 -1.86017 32 -0.00234 -1.59441 33 -0.00185 -1.32865 34 -0.00135 -1.06290 35 -0.00087 -0.79715 36 -0.00044 -0.53142 37 -0.00013 -0.26571 38 0.00000 0.00000 39 -0.00018 0.26573 40 -0.00080 0.53139 41 -0.00207 0.79710 42 -0.00416 1.06283 43 -0.00722 1.32858 44 -0.01128 1.59434 45 -0.01623 1.86011 46 -0.02188 2.12588 47 -0.02795 2.39165 48 -0.03415 2.65742 49 -0.04018 2.92317 50 -0.04573 3.18887 51 -0.05055 3.45444 52 -0.05445 3.71965 53 -0.05742 3.98421 54 -0.05963 4.24857 55 -0.06131 4.51311 56 -0.06263 4.77768 57 -0.06370 5.04264 58 -0.06462 5.30798 59 -0.06542 5.57348 60 -0.06613 5.83904 61 -0.06676 6.10463 62 -0.06733 6.37024 63 -0.06783 6.63586 64 -0.06829 6.90150 65 -0.06870 7.16717 66 -0.06907 7.43286 67 -0.06941 7.69857 68 -0.06971 7.96430 69 -0.06999 8.23005 70 -0.07024 8.49581 71 -0.07047 8.76157 72 -0.07067 9.02735 73 -0.07085 9.29312 74 -0.07101 9.55891 75 -0.07115 9.82469 76 -0.07127 10.09047 77 -0.07138 10.35625 78 -0.07147 10.62203 79 -0.07155 10.88780 80 -0.07161 11.15357 81 -0.07167 11.41933 82 -0.07172 11.68509 83 -0.07176 11.95086 84 -0.07180 12.21663 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 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 16 0 2.287707 -0.406308 -0.432645 2 8 0 1.887062 -1.450297 -1.286681 3 8 0 2.388661 0.998217 -0.467914 4 6 0 -3.016674 0.121318 -0.657359 5 6 0 -2.322082 1.216447 -0.293785 6 6 0 -1.064868 1.126644 0.468284 7 6 0 -0.664584 -0.219643 0.957213 8 6 0 -1.445394 -1.368295 0.466693 9 6 0 -2.550089 -1.210105 -0.287562 10 1 0 -0.595739 3.206975 0.319643 11 1 0 -3.937742 0.186437 -1.233990 12 1 0 -2.654680 2.219158 -0.563177 13 6 0 -0.318154 2.224431 0.673478 14 6 0 0.358398 -0.409529 1.809593 15 1 0 -1.084925 -2.357472 0.749327 16 1 0 -3.129332 -2.060154 -0.646095 17 1 0 0.636218 2.217843 1.184070 18 1 0 0.940730 0.395695 2.233838 19 1 0 0.646136 -1.381183 2.181813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407056 0.000000 3 O 1.408590 2.630058 0.000000 4 C 5.335292 5.187740 5.479278 0.000000 5 C 4.889046 5.080773 4.719009 1.346830 0.000000 6 C 3.794914 4.293533 3.580479 2.467245 1.472889 7 C 3.268420 3.613927 3.582803 2.873225 2.524806 8 C 3.958569 3.766472 4.601506 2.439541 2.833337 9 C 4.906262 4.554584 5.412990 1.458471 2.437248 10 H 4.683589 5.516771 3.795458 4.041873 2.705320 11 H 6.304737 6.050621 6.424113 1.088627 2.134306 12 H 5.597972 5.883518 5.189900 2.130926 1.090240 13 C 3.864557 4.712624 3.183272 3.670998 2.442818 14 C 2.958018 3.606511 3.360172 4.214115 3.775311 15 H 4.071701 3.714970 4.980776 3.443083 3.923205 16 H 5.667899 5.093769 6.311389 2.184408 3.392917 17 H 3.496762 4.596136 2.699554 4.596727 3.455198 18 H 3.093168 4.086232 3.123941 4.908701 4.208141 19 H 3.237364 3.684444 3.964719 4.871815 4.656886 6 7 8 9 10 6 C 0.000000 7 C 1.487201 0.000000 8 C 2.523792 1.472982 0.000000 9 C 2.870119 2.466902 1.346950 0.000000 10 H 2.137745 3.486107 4.655817 4.868139 0.000000 11 H 3.469168 3.959776 3.394306 2.184407 4.765124 12 H 2.187464 3.495685 3.923369 3.441911 2.448344 13 C 1.343437 2.484756 3.771089 4.207276 1.080576 14 C 2.486890 1.345029 2.444643 3.674000 4.026093 15 H 3.495490 2.188657 1.090088 2.130327 5.602410 16 H 3.957213 3.468870 2.133685 1.089335 5.924052 17 H 2.144005 2.772163 4.208102 4.906025 1.800926 18 H 2.770179 2.141365 3.453701 4.595853 3.732047 19 H 3.486103 2.137010 2.704866 4.042639 5.105010 11 12 13 14 15 11 H 0.000000 12 H 2.495635 0.000000 13 C 4.570916 2.643615 0.000000 14 C 5.298621 4.649588 2.947240 0.000000 15 H 4.306226 5.013217 4.646238 2.646097 0.000000 16 H 2.458926 4.306354 5.291660 4.573754 2.493030 17 H 5.558303 3.725974 1.082392 2.715059 4.907631 18 H 5.989082 4.906657 2.713630 1.080499 3.726524 19 H 5.927654 5.602929 4.025591 1.079562 2.449843 16 17 18 19 16 H 0.000000 17 H 5.985827 0.000000 18 H 5.557932 2.124845 0.000000 19 H 4.765734 3.734780 1.801884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206510 0.6609704 0.5713441 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99031 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54124 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22487 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99031 1 1 S 1S 0.63527 0.00621 -0.01094 0.00347 0.00213 2 1PX -0.06371 0.09314 -0.01219 0.01765 -0.00939 3 1PY 0.06867 0.46100 -0.01292 0.00935 -0.00098 4 1PZ -0.18309 0.15298 0.00892 -0.01743 0.01425 5 1D 0 -0.03377 -0.03670 0.00193 -0.00192 0.00029 6 1D+1 0.02012 -0.01967 -0.00052 0.00106 -0.00111 7 1D-1 0.05583 -0.05396 -0.00008 0.00004 -0.00134 8 1D+2 -0.09155 -0.03018 0.00392 -0.00404 0.00174 9 1D-2 0.03647 -0.01520 -0.00093 0.00144 -0.00031 10 2 O 1S 0.45506 -0.58057 0.00087 0.00364 -0.01259 11 1PX 0.06759 -0.05457 -0.00328 0.00489 -0.00439 12 1PY 0.21237 -0.11864 -0.00230 0.00256 -0.00286 13 1PZ 0.13704 -0.12047 0.00160 -0.00308 0.00210 14 3 O 1S 0.44302 0.58855 -0.02885 0.02652 -0.00678 15 1PX -0.02898 -0.00695 -0.00367 0.00848 -0.00042 16 1PY -0.25540 -0.18137 0.01142 -0.00969 -0.00067 17 1PZ -0.02088 0.02189 0.00320 -0.00778 0.00237 18 4 C 1S 0.00170 0.00387 0.32764 0.37681 -0.15845 19 1PX 0.00118 0.00171 0.10531 0.04474 -0.02928 20 1PY -0.00002 0.00055 0.00388 -0.03976 -0.14289 21 1PZ 0.00061 0.00102 0.06581 0.03079 -0.00681 22 5 C 1S 0.00278 0.00644 0.34581 0.15449 -0.37248 23 1PX 0.00172 0.00241 0.04199 -0.12155 -0.04048 24 1PY -0.00092 -0.00100 -0.10521 -0.12273 -0.01892 25 1PZ 0.00075 0.00136 0.03142 -0.06578 -0.01727 26 6 C 1S 0.01040 0.01493 0.39358 -0.28284 -0.31950 27 1PX 0.00462 0.00379 -0.02570 -0.15567 0.04936 28 1PY -0.00272 0.00008 -0.06309 -0.05138 -0.18739 29 1PZ 0.00082 0.00117 -0.00885 -0.08680 0.06720 30 7 C 1S 0.01824 0.01251 0.40023 -0.30725 0.29361 31 1PX 0.00881 0.00233 -0.04884 -0.13803 0.05037 32 1PY 0.00034 0.00472 0.01946 -0.08330 -0.18908 33 1PZ -0.00164 0.00091 -0.04007 -0.09097 0.06342 34 8 C 1S 0.00684 0.00339 0.34926 0.13145 0.37514 35 1PX 0.00340 -0.00023 -0.03238 -0.15697 0.02317 36 1PY 0.00279 0.00264 0.11108 -0.02191 0.01763 37 1PZ 0.00056 0.00041 -0.02674 -0.10599 0.02010 38 9 C 1S 0.00234 0.00302 0.32992 0.36984 0.18138 39 1PX 0.00159 0.00074 0.07403 0.00098 0.09882 40 1PY 0.00077 0.00146 0.08852 0.06952 -0.07100 41 1PZ 0.00071 0.00058 0.04564 -0.00208 0.07237 42 10 H 1S 0.00185 0.00418 0.06277 -0.10714 -0.14547 43 11 H 1S 0.00027 0.00096 0.09587 0.14473 -0.06312 44 12 H 1S 0.00074 0.00222 0.10787 0.03915 -0.17280 45 13 C 1S 0.00741 0.01338 0.19022 -0.31912 -0.32480 46 1PX 0.00092 0.00091 -0.05624 0.02950 0.09152 47 1PY -0.00426 -0.00510 -0.09136 0.09948 0.05578 48 1PZ -0.00014 -0.00011 -0.01477 -0.00560 0.04142 49 14 C 1S 0.01959 0.01209 0.19476 -0.34392 0.29739 50 1PX 0.00284 0.00026 -0.08331 0.07208 -0.08073 51 1PY 0.00180 0.00568 0.02003 -0.04839 -0.03987 52 1PZ -0.01045 -0.00268 -0.07023 0.06828 -0.06101 53 15 H 1S 0.00316 0.00023 0.10889 0.02854 0.17154 54 16 H 1S 0.00045 0.00066 0.09679 0.14244 0.07287 55 17 H 1S 0.00597 0.00975 0.06773 -0.14233 -0.09755 56 18 H 1S 0.01080 0.00972 0.06964 -0.15132 0.08668 57 19 H 1S 0.00824 0.00230 0.06492 -0.11860 0.13661 6 7 8 9 10 O O O O O Eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 1 1 S 1S -0.00914 0.01256 -0.01966 -0.51289 0.07595 2 1PX 0.00893 -0.01321 0.00246 -0.02008 0.00356 3 1PY 0.00285 -0.00516 0.00522 0.02390 -0.00150 4 1PZ -0.01615 0.02120 -0.01464 -0.06133 -0.00714 5 1D 0 -0.00055 0.00142 -0.00029 -0.00471 0.00047 6 1D+1 0.00113 -0.00085 0.00054 0.00414 0.00021 7 1D-1 0.00084 0.00081 0.00041 0.00873 -0.00119 8 1D+2 -0.00161 0.00222 -0.00074 -0.01551 0.00241 9 1D-2 0.00014 -0.00148 -0.00009 0.00582 -0.00152 10 2 O 1S 0.01108 -0.00690 0.01719 0.51327 -0.08379 11 1PX 0.00285 -0.00341 0.00059 -0.08590 0.01532 12 1PY 0.00093 -0.00022 -0.00254 -0.21117 0.04094 13 1PZ -0.00445 0.00702 -0.01068 -0.18942 0.02814 14 3 O 1S 0.01229 -0.01868 0.01399 0.51508 -0.07661 15 1PX -0.00028 -0.01182 0.00179 0.01693 -0.00881 16 1PY 0.00380 0.00266 0.00559 0.29763 -0.04236 17 1PZ -0.00322 0.01376 -0.00684 -0.01917 -0.00156 18 4 C 1S -0.29146 0.28324 0.09938 0.03945 0.23892 19 1PX 0.00265 -0.10744 -0.02356 -0.01962 -0.11419 20 1PY -0.20412 -0.18878 -0.22799 0.02078 0.09788 21 1PZ 0.01299 -0.05750 0.00027 -0.01241 -0.07574 22 5 C 1S -0.29034 -0.20605 -0.27725 -0.01327 -0.13666 23 1PX 0.14932 -0.12529 0.08528 -0.04118 -0.21948 24 1PY 0.08919 -0.05109 -0.17655 -0.01367 -0.12617 25 1PZ 0.08129 -0.07794 0.06991 -0.02344 -0.12917 26 6 C 1S 0.14343 -0.16529 0.21775 -0.04313 -0.20024 27 1PX 0.11812 0.17932 0.11779 0.02277 0.17120 28 1PY 0.14842 0.16480 -0.26689 0.00272 -0.03137 29 1PZ 0.03301 0.07751 0.11865 0.01540 0.08826 30 7 C 1S -0.13588 -0.17201 0.22648 0.03217 0.19026 31 1PX -0.14334 0.20254 -0.05527 -0.00798 -0.07446 32 1PY 0.01582 0.03619 0.29424 -0.03587 -0.17458 33 1PZ -0.12390 0.15261 -0.07956 0.01453 -0.06113 34 8 C 1S 0.28772 -0.20907 -0.27790 0.02331 0.14045 35 1PX -0.14709 -0.12054 -0.03256 0.03481 0.22329 36 1PY -0.06344 -0.07819 0.20372 0.00832 0.09460 37 1PZ -0.10126 -0.07498 -0.03697 0.02829 0.14485 38 9 C 1S 0.28852 0.28688 0.08854 -0.03698 -0.23436 39 1PX 0.11681 -0.18455 -0.14946 -0.00006 0.01657 40 1PY -0.14384 0.03396 0.14478 0.02034 0.16159 41 1PZ 0.08448 -0.12340 -0.10797 0.00107 0.00498 42 10 H 1S 0.15371 0.14369 -0.18255 0.03129 0.16737 43 11 H 1S -0.14228 0.19119 0.04953 0.03258 0.19588 44 12 H 1S -0.12005 -0.08428 -0.24979 -0.00240 -0.07271 45 13 C 1S 0.34843 0.29544 -0.16558 0.04509 0.25605 46 1PX -0.02633 0.08365 0.00477 0.02980 0.16046 47 1PY -0.02419 0.05184 -0.18058 0.02925 0.14404 48 1PZ -0.01215 0.04014 0.03790 0.01007 0.05443 49 14 C 1S -0.34333 0.29928 -0.17335 -0.01079 -0.25053 50 1PX 0.02782 0.08751 -0.09434 -0.04219 -0.16770 51 1PY 0.00631 0.03449 0.14128 -0.00798 -0.03291 52 1PZ 0.01995 0.06321 -0.09254 -0.00513 -0.14777 53 15 H 1S 0.11832 -0.08481 -0.24915 0.01740 0.07929 54 16 H 1S 0.14134 0.19402 0.04210 -0.02649 -0.19017 55 17 H 1S 0.13792 0.19518 -0.07074 0.04059 0.20809 56 18 H 1S -0.13748 0.20104 -0.07785 -0.02315 -0.21095 57 19 H 1S -0.15337 0.14705 -0.19031 -0.01061 -0.16143 11 12 13 14 15 O O O O O Eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 1 1 S 1S 0.00450 0.00197 -0.00091 -0.00100 0.12080 2 1PX -0.01111 -0.04270 0.00039 0.55895 0.18908 3 1PY -0.00510 0.00798 0.00484 -0.03569 -0.21380 4 1PZ 0.02633 0.02769 -0.02495 -0.22335 0.47237 5 1D 0 -0.00001 -0.00061 0.00203 0.02417 -0.06070 6 1D+1 0.00023 0.00161 0.00029 -0.03188 -0.01393 7 1D-1 0.00315 0.00390 -0.00059 -0.00424 0.07072 8 1D+2 -0.00017 0.00104 0.00173 -0.00934 -0.05807 9 1D-2 -0.00124 -0.00422 -0.00144 0.01440 0.03544 10 2 O 1S 0.00699 0.01003 -0.01065 -0.00138 0.07179 11 1PX -0.00726 -0.03118 0.00800 0.50321 0.14124 12 1PY -0.00928 -0.00484 0.01999 -0.02980 -0.38912 13 1PZ 0.00948 0.00665 -0.00970 -0.20090 0.38430 14 3 O 1S 0.00168 -0.00954 -0.00484 -0.00844 0.10020 15 1PX -0.01514 -0.04881 -0.00390 0.50202 0.22301 16 1PY 0.00953 0.00343 0.00080 -0.05150 0.06054 17 1PZ 0.02762 0.03701 -0.01659 -0.20254 0.51359 18 4 C 1S -0.02278 -0.03006 -0.18596 0.00676 -0.01074 19 1PX 0.31288 -0.00725 0.14803 -0.01241 -0.02518 20 1PY 0.01237 0.32371 -0.01834 0.03804 -0.01533 21 1PZ 0.19848 -0.01968 0.10047 0.01979 -0.02030 22 5 C 1S -0.01808 0.07320 0.17264 -0.00960 0.00683 23 1PX 0.03908 -0.26003 -0.05137 -0.04924 0.01407 24 1PY -0.29040 -0.02259 0.19977 -0.01601 0.03591 25 1PZ 0.04540 -0.14778 -0.02872 0.00625 0.00188 26 6 C 1S -0.09341 -0.03171 -0.21603 -0.00164 0.00096 27 1PX -0.08100 0.20394 -0.11981 0.00315 -0.01453 28 1PY -0.13098 -0.16867 -0.12416 0.00692 -0.03154 29 1PZ -0.03892 0.15848 -0.01868 0.07274 -0.01182 30 7 C 1S -0.10195 -0.02588 0.20380 0.00423 0.01824 31 1PX -0.13939 0.06285 0.12067 -0.04086 -0.01444 32 1PY 0.01769 0.30127 -0.01062 0.03907 -0.00437 33 1PZ -0.10011 -0.00523 0.12684 0.08655 -0.04518 34 8 C 1S -0.00349 0.07411 -0.17572 0.01104 -0.00227 35 1PX -0.13087 -0.17888 -0.10353 -0.06348 0.03141 36 1PY 0.23258 -0.20355 0.19306 -0.00707 0.01798 37 1PZ -0.10182 -0.12677 -0.06387 0.01502 0.00560 38 9 C 1S -0.03789 -0.02978 0.18539 -0.00628 0.00203 39 1PX 0.22642 0.18855 -0.07792 0.02647 -0.02642 40 1PY 0.27756 -0.22847 -0.11885 -0.00366 -0.01909 41 1PZ 0.13676 0.13085 -0.04061 0.05605 -0.02565 42 10 H 1S 0.10451 -0.18914 0.19941 0.00512 0.00576 43 11 H 1S -0.25382 0.00660 -0.21684 0.00469 0.01682 44 12 H 1S -0.19547 0.09121 0.23437 -0.00624 0.02420 45 13 C 1S 0.09135 -0.03007 0.03826 0.01448 -0.00510 46 1PX 0.18769 0.23055 0.14928 -0.02780 0.02608 47 1PY 0.18101 -0.17713 0.33635 0.00143 0.02149 48 1PZ 0.06145 0.16802 0.02720 0.03406 0.00649 49 14 C 1S 0.08665 -0.03334 -0.02767 0.03040 -0.02564 50 1PX 0.22056 0.06568 -0.26265 -0.05264 0.03430 51 1PY 0.01486 0.34724 0.11891 0.04112 -0.00082 52 1PZ 0.18498 -0.00160 -0.21801 0.07578 -0.02592 53 15 H 1S -0.18045 0.08943 -0.24751 -0.00395 -0.00372 54 16 H 1S -0.27068 0.00628 0.19500 -0.02458 0.02842 55 17 H 1S 0.17808 0.17825 0.11295 -0.00778 0.02062 56 18 H 1S 0.18244 0.18277 -0.10545 0.03133 -0.00065 57 19 H 1S 0.11092 -0.20374 -0.18999 -0.00365 -0.00891 16 17 18 19 20 O O O O O Eigenvalues -- -0.54124 -0.52735 -0.52364 -0.50841 -0.49100 1 1 S 1S -0.00338 -0.00429 0.00755 -0.00175 0.00368 2 1PX -0.07136 -0.02388 -0.01080 -0.03632 -0.05802 3 1PY -0.33568 -0.00778 -0.02029 -0.02037 0.00269 4 1PZ -0.13753 -0.01177 0.05002 0.01495 0.03566 5 1D 0 0.02987 0.00318 -0.01012 -0.00289 -0.01209 6 1D+1 0.01449 0.00238 0.00029 0.00437 0.00881 7 1D-1 0.03667 0.00022 0.00459 0.00510 0.00656 8 1D+2 0.02435 0.00300 -0.00649 -0.00043 -0.00962 9 1D-2 0.00937 -0.00088 0.00565 0.00481 0.00415 10 2 O 1S -0.33693 -0.01508 0.00415 -0.01584 -0.00031 11 1PX 0.17878 -0.01103 -0.01757 -0.03270 -0.08076 12 1PY 0.36165 0.03036 -0.03934 0.01775 -0.00511 13 1PZ 0.38703 0.01041 0.05818 0.05464 0.06347 14 3 O 1S 0.32807 0.01238 0.01349 0.02152 -0.00462 15 1PX 0.00187 -0.01998 0.00679 -0.01253 -0.06443 16 1PY 0.55079 0.02472 0.00334 0.03067 -0.01917 17 1PZ -0.12996 -0.01439 0.04421 0.01298 0.05727 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1S 0.02107 0.03973 -0.06991 -0.31663 0.06295 21 22 23 24 25 O O O O O Eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42682 1 1 S 1S -0.00029 0.00437 0.00106 -0.00023 0.00000 2 1PX -0.02155 0.01157 0.00072 0.01278 -0.00249 3 1PY -0.00370 0.00610 -0.00056 0.06816 0.00326 4 1PZ 0.01825 -0.00196 -0.00053 0.02084 0.00538 5 1D 0 -0.00864 0.01010 -0.03917 0.09662 0.01254 6 1D+1 0.00207 -0.00718 0.04494 0.05517 -0.00192 7 1D-1 -0.00681 0.01426 -0.07376 0.14326 0.01823 8 1D+2 -0.00288 -0.00380 0.05074 0.08155 0.00094 9 1D-2 0.00820 -0.02744 0.17430 0.04848 -0.01777 10 2 O 1S 0.00269 0.00251 0.00088 -0.00245 0.00004 11 1PX -0.04938 0.10554 -0.62702 -0.12488 0.06564 12 1PY -0.02251 0.00370 0.04197 0.54884 0.03425 13 1PZ 0.03892 -0.06393 0.23470 -0.39426 -0.06210 14 3 O 1S 0.00389 -0.00561 -0.00107 0.00152 0.00336 15 1PX 0.00817 -0.08570 0.63080 0.26282 -0.05396 16 1PY -0.01316 0.00868 -0.05314 0.12903 0.01666 17 1PZ -0.01327 0.05739 -0.24508 0.62215 0.07314 18 4 C 1S -0.01048 0.02680 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31 32 33 34 35 V V V V V Eigenvalues -- -0.01290 0.01531 0.03718 0.03972 0.09352 1 1 S 1S -0.01269 -0.16069 -0.00950 -0.00370 0.00081 2 1PX 0.71947 0.22329 -0.01488 -0.00668 -0.00527 3 1PY -0.05829 -0.26249 -0.03629 -0.00345 -0.00454 4 1PZ -0.26045 0.64875 0.09996 0.02178 0.01892 5 1D 0 -0.04416 0.00537 0.00074 0.00040 -0.00113 6 1D+1 0.05615 0.07544 0.00891 0.00130 0.00263 7 1D-1 0.00738 0.03845 0.00149 0.00101 0.00000 8 1D+2 0.01778 -0.14554 -0.01684 -0.00466 -0.00225 9 1D-2 -0.02517 0.03898 0.00364 0.00309 0.00124 10 2 O 1S 0.00308 0.09817 0.00971 0.00283 0.00169 11 1PX -0.38756 -0.00656 0.01717 0.00755 0.00366 12 1PY 0.04253 0.41693 0.04275 0.00966 0.00530 13 1PZ 0.14841 -0.10200 -0.02492 -0.00481 -0.00419 14 3 O 1S 0.00166 0.09817 0.01305 0.00091 0.00096 15 1PX -0.38841 -0.14156 0.00252 0.00670 0.00346 16 1PY 0.02210 -0.24289 -0.02894 -0.00733 -0.00376 17 1PZ 0.13779 -0.32124 -0.04227 -0.01193 -0.00712 18 4 C 1S 0.00071 -0.00038 0.00026 0.00445 0.00890 19 1PX 0.05152 -0.03957 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1 1 S 1S -0.00008 0.00059 -0.00090 -0.00068 0.00034 2 1PX -0.00148 -0.00108 0.00099 0.00102 0.00076 3 1PY -0.00146 0.00100 -0.00071 0.00076 0.00276 4 1PZ -0.00006 0.00113 -0.00038 -0.00139 0.00039 5 1D 0 0.00003 0.00079 -0.00052 0.00027 0.00062 6 1D+1 0.00007 0.00078 -0.00049 -0.00065 0.00030 7 1D-1 -0.00119 0.00024 -0.00021 0.00052 0.00154 8 1D+2 -0.00156 0.00016 -0.00034 0.00091 0.00198 9 1D-2 0.00060 -0.00014 0.00041 -0.00039 -0.00076 10 2 O 1S -0.00040 0.00023 -0.00011 0.00007 0.00064 11 1PX 0.00016 0.00030 0.00035 0.00007 0.00001 12 1PY -0.00030 -0.00007 0.00043 0.00001 0.00012 13 1PZ -0.00093 0.00022 -0.00045 0.00042 0.00121 14 3 O 1S -0.00013 -0.00007 -0.00007 0.00005 0.00003 15 1PX 0.00068 -0.00008 0.00065 -0.00044 -0.00072 16 1PY -0.00119 0.00070 -0.00073 0.00040 0.00163 17 1PZ -0.00112 0.00028 -0.00095 0.00035 0.00163 18 4 C 1S 0.14956 -0.24763 -0.24875 -0.27838 0.16570 19 1PX 0.20390 -0.23436 0.14566 0.01681 0.03908 20 1PY 0.22007 -0.13153 0.01412 -0.07844 0.11399 21 1PZ 0.10410 -0.13580 0.09094 0.01586 0.01849 22 5 C 1S -0.24204 0.28026 -0.07134 0.19674 -0.00834 23 1PX -0.00406 -0.14766 0.01502 -0.11728 0.02261 24 1PY 0.29120 -0.17875 -0.12071 -0.08452 0.30742 25 1PZ -0.00777 -0.08186 0.00795 -0.06659 -0.00864 26 6 C 1S 0.18921 -0.14912 -0.28473 0.13523 -0.09157 27 1PX -0.03128 -0.11229 -0.20458 0.14347 -0.11313 28 1PY 0.11618 -0.08838 -0.24630 0.15644 -0.16094 29 1PZ -0.06378 -0.05312 -0.05546 0.05876 -0.03765 30 7 C 1S 0.24898 0.27777 -0.06087 -0.19132 -0.04684 31 1PX 0.09948 0.26729 -0.07052 -0.20356 -0.08267 32 1PY -0.09784 0.01965 0.04246 0.03568 -0.05819 33 1PZ 0.11450 0.21802 -0.07911 -0.15865 -0.05905 34 8 C 1S -0.26875 -0.04137 -0.26459 -0.12892 0.06861 35 1PX 0.22916 0.10164 0.10985 0.24274 0.11565 36 1PY -0.19651 -0.01710 0.06649 -0.05603 -0.23059 37 1PZ 0.15256 0.06583 0.07873 0.16962 0.08857 38 9 C 1S 0.21348 0.27984 0.06368 0.37901 0.07087 39 1PX 0.29661 -0.02428 0.22656 0.04600 0.04311 40 1PY 0.03196 -0.03639 0.16171 -0.12880 -0.01525 41 1PZ 0.20718 -0.01756 0.14536 0.03348 0.02939 42 10 H 1S -0.08993 0.00121 0.04496 -0.02887 0.23262 43 11 H 1S 0.10222 -0.05359 0.36378 0.24032 -0.08404 44 12 H 1S -0.08134 -0.12965 0.16388 -0.12440 -0.24547 45 13 C 1S -0.11529 0.13256 0.19211 -0.08677 0.07590 46 1PX 0.01201 -0.09342 -0.23322 0.14407 0.04922 47 1PY 0.18037 -0.14510 -0.32328 0.18140 -0.28149 48 1PZ -0.01721 -0.02080 -0.07190 0.04009 0.08376 49 14 C 1S -0.15903 -0.18086 0.01357 0.05280 0.02873 50 1PX 0.18264 0.32462 -0.10462 -0.24799 -0.00600 51 1PY -0.14113 -0.01193 0.02221 0.04103 0.40696 52 1PZ 0.15303 0.26498 -0.08241 -0.21536 -0.04994 53 15 H 1S -0.08120 -0.02366 0.21435 -0.06562 -0.30198 54 16 H 1S 0.08455 -0.27539 0.22716 -0.33996 -0.02631 55 17 H 1S 0.11049 -0.00521 0.07789 -0.08624 -0.13740 56 18 H 1S 0.08785 -0.12763 0.05145 0.13958 -0.29611 57 19 H 1S -0.11494 -0.03416 0.05347 0.11641 0.35740 46 47 48 49 50 V V V V V Eigenvalues -- 0.21705 0.22045 0.22288 0.22487 0.22668 1 1 S 1S 0.00077 0.00068 0.00293 -0.00027 -0.00191 2 1PX 0.00047 0.00099 -0.00020 0.00004 0.00027 3 1PY 0.00422 0.00393 0.00479 0.00128 -0.00113 4 1PZ 0.00145 0.00017 0.00300 -0.00093 -0.00120 5 1D 0 0.00142 0.00216 0.00174 0.00111 -0.00053 6 1D+1 0.00088 0.00089 0.00240 -0.00005 -0.00158 7 1D-1 0.00231 0.00309 0.00359 0.00038 -0.00167 8 1D+2 0.00162 0.00333 0.00337 0.00110 -0.00228 9 1D-2 -0.00058 -0.00162 -0.00227 -0.00077 0.00172 10 2 O 1S 0.00082 0.00064 0.00107 0.00019 -0.00033 11 1PX 0.00062 0.00061 -0.00006 0.00000 0.00061 12 1PY 0.00037 -0.00007 -0.00020 -0.00024 0.00055 13 1PZ 0.00125 0.00164 0.00228 0.00070 -0.00122 14 3 O 1S -0.00035 0.00030 0.00026 0.00011 -0.00063 15 1PX -0.00137 -0.00217 -0.00351 -0.00070 0.00186 16 1PY 0.00207 0.00289 0.00345 0.00080 -0.00179 17 1PZ 0.00144 0.00254 0.00344 0.00068 -0.00242 18 4 C 1S -0.06394 0.09270 -0.23487 -0.08386 -0.00204 19 1PX 0.06738 -0.13750 0.17351 -0.31784 0.02531 20 1PY 0.10346 -0.13283 -0.14275 -0.04693 -0.17448 21 1PZ 0.03491 -0.07958 0.11755 -0.19697 0.02550 22 5 C 1S -0.29988 0.09245 0.12816 0.10102 0.22690 23 1PX 0.03734 -0.09681 -0.18493 0.01083 -0.09890 24 1PY -0.26663 0.03482 0.06890 -0.28150 0.16604 25 1PZ 0.04297 -0.06061 -0.12100 0.02472 -0.07195 26 6 C 1S 0.17602 0.06972 0.10337 0.01359 0.12999 27 1PX -0.00645 -0.02503 -0.03178 0.09421 0.13085 28 1PY 0.12500 0.12838 0.02125 0.06952 -0.10765 29 1PZ -0.02380 -0.03545 -0.01477 0.04746 0.09179 30 7 C 1S 0.09972 0.05594 0.03455 0.05136 -0.02563 31 1PX 0.02152 -0.04305 -0.04626 -0.06645 0.07258 32 1PY -0.16739 -0.03430 -0.06698 -0.06256 -0.23381 33 1PZ 0.03401 -0.03096 -0.03883 -0.03860 0.09002 34 8 C 1S -0.14991 -0.31165 0.07249 -0.02600 -0.15679 35 1PX -0.08953 -0.02197 -0.10147 0.08673 -0.13767 36 1PY 0.06448 0.17745 -0.11153 -0.27272 0.18334 37 1PZ -0.06485 -0.02072 -0.06245 0.06843 -0.10549 38 9 C 1S 0.09608 -0.04075 -0.19657 -0.04100 -0.15205 39 1PX -0.07282 0.20965 -0.00607 0.22579 0.05429 40 1PY -0.04402 -0.00746 0.13991 0.34500 -0.03382 41 1PZ -0.04604 0.14073 -0.00945 0.13751 0.03950 42 10 H 1S -0.01277 0.35087 -0.20923 -0.19938 -0.15785 43 11 H 1S 0.10269 -0.19374 0.34248 -0.25679 0.04019 44 12 H 1S 0.45018 -0.13326 -0.20782 0.16341 -0.31609 45 13 C 1S -0.04200 -0.04876 0.20116 0.07824 -0.08639 46 1PX 0.16281 0.35186 0.14939 0.03515 -0.17411 47 1PY 0.11145 -0.17254 0.15937 0.18064 0.18253 48 1PZ 0.06668 0.22479 0.04514 -0.02143 -0.12817 49 14 C 1S -0.01504 0.01354 0.29406 -0.10480 -0.23379 50 1PX 0.14882 0.00219 0.14584 -0.04968 -0.00709 51 1PY 0.35916 -0.06539 0.03473 0.10262 0.25370 52 1PZ 0.08510 0.00849 0.13341 -0.06172 -0.04487 53 15 H 1S 0.20186 0.37350 -0.08492 -0.23949 0.29403 54 16 H 1S -0.14844 0.15475 0.21397 0.38955 0.10981 55 17 H 1S -0.10729 -0.37069 -0.25034 -0.07490 0.25670 56 18 H 1S -0.34080 0.05727 -0.32047 0.05587 -0.00763 57 19 H 1S 0.25169 -0.08217 -0.24266 0.18929 0.36732 51 52 53 54 55 V V V V V Eigenvalues -- 0.22791 0.23884 0.30516 0.31330 0.31678 1 1 S 1S -0.00140 0.00091 0.12659 0.00092 -0.08457 2 1PX -0.00079 0.00012 0.00057 -0.03440 0.01552 3 1PY -0.00348 -0.00422 0.00235 0.00268 -0.02017 4 1PZ -0.00204 0.00231 -0.00705 0.01274 0.05093 5 1D 0 -0.00092 -0.00521 -0.51902 -0.58588 -0.31876 6 1D+1 -0.00121 -0.00014 -0.23180 0.66600 -0.60952 7 1D-1 -0.00294 -0.00245 0.55498 0.09557 0.09093 8 1D+2 -0.00257 -0.00594 -0.38443 0.27965 0.67439 9 1D-2 0.00161 0.00403 0.28355 -0.34210 -0.06674 10 2 O 1S -0.00081 -0.00068 -0.07589 -0.00065 0.05613 11 1PX -0.00044 -0.00069 -0.08695 0.05529 0.03612 12 1PY -0.00033 0.00057 -0.08422 -0.00161 0.11501 13 1PZ -0.00148 -0.00261 -0.20484 -0.02690 0.08225 14 3 O 1S -0.00010 -0.00113 -0.07597 -0.00062 0.05608 15 1PX 0.00245 0.00281 -0.02576 0.05382 -0.01771 16 1PY -0.00209 -0.00298 0.21179 -0.00279 -0.14481 17 1PZ -0.00180 -0.00300 -0.10445 -0.02681 -0.00491 18 4 C 1S -0.23990 -0.03878 0.00004 -0.00002 -0.00007 19 1PX 0.13125 -0.10573 0.00006 0.00000 -0.00001 20 1PY -0.07367 -0.04139 0.00005 -0.00003 -0.00001 21 1PZ 0.08451 -0.06459 0.00006 0.00001 0.00002 22 5 C 1S 0.00614 0.11278 -0.00020 -0.00001 -0.00005 23 1PX -0.13379 0.02224 -0.00015 -0.00007 -0.00009 24 1PY -0.10533 -0.08450 0.00014 -0.00003 -0.00010 25 1PZ -0.06963 0.02181 -0.00006 -0.00006 -0.00007 26 6 C 1S 0.09789 -0.00370 -0.00002 0.00018 0.00016 27 1PX -0.02272 0.15371 -0.00046 0.00000 0.00005 28 1PY 0.19399 0.13082 -0.00045 0.00010 0.00054 29 1PZ -0.05815 0.06676 -0.00052 0.00021 -0.00006 30 7 C 1S 0.14796 -0.00905 0.00003 -0.00023 0.00039 31 1PX 0.10028 -0.16160 -0.00034 -0.00118 -0.00138 32 1PY 0.02167 -0.02362 0.00007 -0.00013 -0.00006 33 1PZ 0.08782 -0.12595 0.00120 0.00225 0.00100 34 8 C 1S 0.20552 -0.10604 0.00021 -0.00009 -0.00005 35 1PX -0.10340 0.03584 -0.00007 0.00008 -0.00012 36 1PY -0.13252 -0.06932 -0.00008 0.00014 -0.00047 37 1PZ -0.07060 0.03030 -0.00002 -0.00027 -0.00034 38 9 C 1S -0.16755 0.04136 -0.00007 -0.00003 -0.00008 39 1PX -0.10127 0.09287 -0.00010 -0.00001 -0.00005 40 1PY 0.15052 0.05932 0.00000 -0.00001 0.00011 41 1PZ -0.07128 0.05877 -0.00010 0.00000 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0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.97916 42 10 H 1S 0.00000 0.84392 43 11 H 1S 0.00000 0.00000 0.85088 44 12 H 1S 0.00000 0.00000 0.00000 0.84957 45 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.12737 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.08531 47 1PY 0.00000 1.06743 48 1PZ 0.00000 0.00000 1.03718 49 14 C 1S 0.00000 0.00000 0.00000 1.12429 50 1PX 0.00000 0.00000 0.00000 0.00000 1.07145 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.15835 52 1PZ 0.00000 1.07425 53 15 H 1S 0.00000 0.00000 0.84395 54 16 H 1S 0.00000 0.00000 0.00000 0.85363 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.83480 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83448 57 19 H 1S 0.00000 0.83911 Gross orbital populations: 1 1 1 S 1S 1.90056 2 1PX 0.77067 3 1PY 0.78980 4 1PZ 0.86043 5 1D 0 0.07221 6 1D+1 0.01802 7 1D-1 0.14856 8 1D+2 0.19331 9 1D-2 0.10152 10 2 O 1S 1.86967 11 1PX 1.58446 12 1PY 1.48201 13 1PZ 1.63564 14 3 O 1S 1.86997 15 1PX 1.58911 16 1PY 1.46513 17 1PZ 1.65805 18 4 C 1S 1.10741 19 1PX 1.04904 20 1PY 0.97610 21 1PZ 1.02345 22 5 C 1S 1.11323 23 1PX 0.98570 24 1PY 1.05543 25 1PZ 0.99379 26 6 C 1S 1.08975 27 1PX 0.96374 28 1PY 0.95570 29 1PZ 0.97491 30 7 C 1S 1.09163 31 1PX 0.92990 32 1PY 0.94513 33 1PZ 0.93483 34 8 C 1S 1.11371 35 1PX 1.00643 36 1PY 1.05580 37 1PZ 1.01899 38 9 C 1S 1.10805 39 1PX 0.99949 40 1PY 1.02354 41 1PZ 0.97916 42 10 H 1S 0.84392 43 11 H 1S 0.85088 44 12 H 1S 0.84957 45 13 C 1S 1.12737 46 1PX 1.08531 47 1PY 1.06743 48 1PZ 1.03718 49 14 C 1S 1.12429 50 1PX 1.07145 51 1PY 1.15835 52 1PZ 1.07425 53 15 H 1S 0.84395 54 16 H 1S 0.85363 55 17 H 1S 0.83480 56 18 H 1S 0.83448 57 19 H 1S 0.83911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.855094 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.571776 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.582263 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155992 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148145 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.984098 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 C 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 H 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.901483 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.194933 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.110234 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843924 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850885 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849569 13 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 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 H 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 C 4.317290 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.428340 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843951 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853629 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834803 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834480 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839112 Mulliken charges: 1 1 S 1.144906 2 O -0.571776 3 O -0.582263 4 C -0.155992 5 C -0.148145 6 C 0.015902 7 C 0.098517 8 C -0.194933 9 C -0.110234 10 H 0.156076 11 H 0.149115 12 H 0.150431 13 C -0.317290 14 C -0.428340 15 H 0.156049 16 H 0.146371 17 H 0.165197 18 H 0.165520 19 H 0.160888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.144906 2 O -0.571776 3 O -0.582263 4 C -0.006876 5 C 0.002286 6 C 0.015902 7 C 0.098517 8 C -0.038884 9 C 0.036137 13 C 0.003984 14 C -0.101932 APT charges: 1 1 S 1.144906 2 O -0.571776 3 O -0.582263 4 C -0.155992 5 C -0.148145 6 C 0.015902 7 C 0.098517 8 C -0.194933 9 C -0.110234 10 H 0.156076 11 H 0.149115 12 H 0.150431 13 C -0.317290 14 C -0.428340 15 H 0.156049 16 H 0.146371 17 H 0.165197 18 H 0.165520 19 H 0.160888 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.144906 2 O -0.571776 3 O -0.582263 4 C -0.006876 5 C 0.002286 6 C 0.015902 7 C 0.098517 8 C -0.038884 9 C 0.036137 13 C 0.003984 14 C -0.101932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2630 Z= 1.4871 Tot= 1.5155 N-N= 3.286125204369D+02 E-N=-5.858653186755D+02 KE=-3.419244694224D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186585 -0.900259 2 O -1.118432 -0.876745 3 O -1.090178 -1.102916 4 O -1.012783 -1.021409 5 O -0.990305 -1.004770 6 O -0.903026 -0.910482 7 O -0.835892 -0.853325 8 O -0.767331 -0.773587 9 O -0.736707 -0.591694 10 O -0.719908 -0.730430 11 O -0.628088 -0.624170 12 O -0.605576 -0.577668 13 O -0.592987 -0.610865 14 O -0.561119 -0.389394 15 O -0.545102 -0.375467 16 O -0.541245 -0.364182 17 O -0.527350 -0.524740 18 O -0.523643 -0.498034 19 O -0.508407 -0.528913 20 O -0.490999 -0.489698 21 O -0.486548 -0.488189 22 O -0.448598 -0.439943 23 O -0.440319 -0.277724 24 O -0.439984 -0.267632 25 O -0.426815 -0.437822 26 O -0.400577 -0.415473 27 O -0.396966 -0.417467 28 O -0.352036 -0.246089 29 O -0.319188 -0.357136 30 V -0.029762 -0.303915 31 V -0.012896 -0.125662 32 V 0.015313 -0.084251 33 V 0.037178 -0.269285 34 V 0.039725 -0.271063 35 V 0.093520 -0.238247 36 V 0.112247 -0.001174 37 V 0.139542 -0.219981 38 V 0.143171 -0.214107 39 V 0.153847 -0.228985 40 V 0.167957 -0.197116 41 V 0.189376 -0.200894 42 V 0.195733 -0.207099 43 V 0.199062 -0.219262 44 V 0.211059 -0.213868 45 V 0.214468 -0.225750 46 V 0.217046 -0.239015 47 V 0.220454 -0.235870 48 V 0.222878 -0.244164 49 V 0.224875 -0.204111 50 V 0.226675 -0.227199 51 V 0.227914 -0.236941 52 V 0.238843 -0.245343 53 V 0.305158 -0.043515 54 V 0.313301 -0.115904 55 V 0.316777 -0.086960 56 V 0.328117 -0.093472 57 V 0.354039 -0.040206 Total kinetic energy from orbitals=-3.419244694224D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.539 17.854 120.051 34.990 10.029 44.919 This type of calculation cannot be archived. SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 5 minutes 25.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 14:59:01 2017.