Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3196. 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 25-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\J MOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.67841 -0.62047 1.54618 C 0.48965 -0.33522 0.88061 C 0.76287 0.99851 0.35237 C -0.12922 2.02187 0.52448 H 1.21447 -2.39404 0.9384 H -1.24483 0.12964 2.0856 C 1.42764 -1.40209 0.54113 C 1.93615 1.17358 -0.49812 H -0.05774 2.94955 -0.03031 C 2.77878 0.14887 -0.76672 C 2.51549 -1.17118 -0.23131 H 2.11049 2.17181 -0.90067 H 3.66194 0.27901 -1.38837 H 3.21938 -1.96655 -0.47683 O -1.76696 1.13239 -0.4493 O -1.81755 -1.38208 -1.15857 S -2.06554 -0.27939 -0.28926 H -0.88659 2.04205 1.3005 H -0.91009 -1.62696 1.87108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678408 -0.620472 1.546182 2 6 0 0.489652 -0.335215 0.880606 3 6 0 0.762866 0.998505 0.352366 4 6 0 -0.129219 2.021870 0.524479 5 1 0 1.214473 -2.394037 0.938395 6 1 0 -1.244825 0.129636 2.085599 7 6 0 1.427638 -1.402085 0.541127 8 6 0 1.936149 1.173576 -0.498115 9 1 0 -0.057743 2.949554 -0.030308 10 6 0 2.778780 0.148872 -0.766724 11 6 0 2.515493 -1.171176 -0.231307 12 1 0 2.110485 2.171806 -0.900673 13 1 0 3.661936 0.279009 -1.388373 14 1 0 3.219376 -1.966548 -0.476825 15 8 0 -1.766961 1.132393 -0.449302 16 8 0 -1.817551 -1.382084 -1.158573 17 16 0 -2.065540 -0.279389 -0.289256 18 1 0 -0.886591 2.042050 1.300502 19 1 0 -0.910088 -1.626964 1.871084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374310 0.000000 3 C 2.474582 1.460306 0.000000 4 C 2.885733 2.462860 1.368472 0.000000 5 H 2.664195 2.183450 3.472279 4.634336 0.000000 6 H 1.083725 2.162523 2.791031 2.694851 3.705826 7 C 2.460993 1.460574 2.498076 3.761323 1.089601 8 C 3.772753 2.503932 1.459644 2.455819 3.913086 9 H 3.951662 3.452407 2.150914 1.083280 5.577713 10 C 4.230080 2.861493 2.457264 3.692125 3.438150 11 C 3.696450 2.457481 2.849542 4.214411 2.134536 12 H 4.643473 3.476379 2.182388 2.658912 5.003192 13 H 5.315944 3.948281 3.457232 4.590144 4.306867 14 H 4.593169 3.457638 3.938723 5.303129 2.491030 15 O 2.870442 3.002471 2.657183 2.102764 4.821863 16 O 3.032062 3.252287 3.822132 4.155723 3.822891 17 S 2.325791 2.810818 3.169317 3.115653 4.091130 18 H 2.681925 2.778803 2.169944 1.084542 4.921835 19 H 1.082711 2.146843 3.463866 3.967000 2.443782 6 7 8 9 10 6 H 0.000000 7 C 3.445812 0.000000 8 C 4.228946 2.823586 0.000000 9 H 3.719968 4.633536 2.710820 0.000000 10 C 4.932090 2.437525 1.353586 4.053639 0.000000 11 C 4.604363 1.354032 2.429956 4.862341 1.448626 12 H 4.934206 3.913792 1.090371 2.462446 2.134672 13 H 6.013909 3.397225 2.138025 4.776208 1.087818 14 H 5.557796 2.136626 3.392271 5.925111 2.180176 15 O 2.775585 4.196426 3.703661 2.529636 4.661741 16 O 3.624633 3.663418 4.588885 4.809677 4.860415 17 S 2.545744 3.761951 4.262422 3.811086 4.886596 18 H 2.098103 4.218338 3.457909 1.811521 4.614379 19 H 1.801030 2.698948 4.642972 5.028549 4.870254 11 12 13 14 15 11 C 0.000000 12 H 3.433309 0.000000 13 H 2.180864 2.495502 0.000000 14 H 1.090113 4.305260 2.463596 0.000000 15 O 4.867583 4.039641 5.575217 5.870924 0.000000 16 O 4.436167 5.303406 5.730342 5.116348 2.613086 17 S 4.667387 4.880714 5.858656 5.550858 1.451858 18 H 4.923965 3.720816 5.570230 6.007222 2.159709 19 H 4.045046 5.589021 5.929603 4.762401 3.705735 16 17 18 19 16 O 0.000000 17 S 1.425885 0.000000 18 H 4.317225 3.050628 0.000000 19 H 3.172109 2.796086 3.713190 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): 1.6576098 0.8107468 0.6888389 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.282005326359 -1.172522153124 2.921860531597 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 C2 Shell 2 SP 6 bf 5 - 8 0.925308180420 -0.633464545635 1.664104170976 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 C3 Shell 3 SP 6 bf 9 - 12 1.441607816090 1.886900992317 0.665875238540 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 C4 Shell 4 SP 6 bf 13 - 16 -0.244188521165 3.820780576297 0.991121672450 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.295021365784 -4.524074281995 1.773309554469 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -2.352378333369 0.244976536963 3.941210933020 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 2.697844836901 -2.649556665027 1.022581833110 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 23 - 26 3.658791362460 2.217737236127 -0.941300932682 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.109118456091 5.573849274157 -0.057273819635 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 C10 Shell 10 SP 6 bf 28 - 31 5.251133183540 0.281327308855 -1.448898379511 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 C11 Shell 11 SP 6 bf 32 - 35 4.753592859191 -2.213201893408 -0.437106882619 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.988238657563 4.104118553758 -1.702025305285 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.920056156155 0.527250598610 -2.623644740293 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 H14 Shell 14 S 6 bf 38 - 38 6.083738958785 -3.716237147174 -0.901068663313 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 O15 Shell 15 SP 6 bf 39 - 42 -3.339072377490 2.139912644797 -0.849057730958 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 O16 Shell 16 SP 6 bf 43 - 46 -3.434673622552 -2.611760252643 -2.189385674956 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 S17 Shell 17 SPD 6 bf 47 - 55 -3.903304916521 -0.527968694541 -0.546614622294 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 H18 Shell 18 S 6 bf 56 - 56 -1.675414181881 3.858915249659 2.457592615270 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 -1.719817076826 -3.074516388064 3.535836331624 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 341.0626171241 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.540825029992E-02 A.U. after 23 cycles NFock= 22 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=1.42D-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 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74640 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 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 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01590 -0.98976 1 1 C 1S 0.09887 0.18262 -0.02658 -0.30867 -0.30687 2 1PX -0.00115 0.08346 -0.03495 -0.07196 -0.09603 3 1PY 0.01570 0.03644 0.01519 -0.05433 0.02754 4 1PZ -0.04587 -0.04854 0.01268 0.04140 0.04129 5 2 C 1S 0.09726 0.38051 -0.12663 -0.27197 -0.30997 6 1PX -0.03425 0.03688 -0.04714 0.15040 0.04025 7 1PY 0.00678 0.03571 0.01154 -0.08263 0.18563 8 1PZ -0.00917 -0.04393 0.02568 -0.06012 -0.06056 9 3 C 1S 0.06818 0.38387 -0.10954 -0.27891 0.29206 10 1PX -0.02353 0.01063 -0.04872 0.16612 0.03753 11 1PY -0.01771 -0.05942 0.03622 -0.04587 0.19156 12 1PZ 0.00482 -0.00586 0.01388 -0.08306 -0.08854 13 4 C 1S 0.04407 0.20570 -0.00350 -0.33847 0.31397 14 1PX -0.00053 0.05323 -0.03962 -0.04411 0.08910 15 1PY -0.02948 -0.08543 0.00441 0.08565 -0.03168 16 1PZ -0.00117 -0.00995 0.00106 -0.01457 -0.04005 17 5 H 1S 0.01327 0.09190 -0.05030 0.03754 -0.16769 18 6 H 1S 0.04546 0.07304 0.00806 -0.13945 -0.09544 19 7 C 1S 0.03680 0.30303 -0.16223 0.15000 -0.36708 20 1PX -0.01454 0.00727 -0.01905 0.15422 0.04002 21 1PY 0.01571 0.10462 -0.04553 -0.00652 -0.01964 22 1PZ 0.00064 -0.03298 0.02462 -0.09602 -0.01962 23 8 C 1S 0.02354 0.30729 -0.15137 0.14487 0.38241 24 1PX -0.01037 -0.03231 -0.00480 0.13180 -0.03105 25 1PY -0.00767 -0.09035 0.05327 -0.10976 0.01348 26 1PZ 0.00674 0.04645 -0.01381 -0.05438 0.01744 27 9 H 1S 0.01078 0.06885 -0.00170 -0.11760 0.14625 28 10 C 1S 0.01505 0.27698 -0.16395 0.36624 0.17675 29 1PX -0.00851 -0.09262 0.04627 -0.03902 -0.04927 30 1PY -0.00031 -0.00294 0.00636 -0.04770 0.13499 31 1PZ 0.00494 0.06167 -0.03268 0.03945 -0.00469 32 11 C 1S 0.01745 0.28023 -0.16929 0.37492 -0.15797 33 1PX -0.00949 -0.07614 0.03869 -0.01534 0.08772 34 1PY 0.00542 0.07250 -0.03899 0.06649 0.07889 35 1PZ 0.00376 0.03009 -0.01485 -0.00703 -0.07867 36 12 H 1S 0.00664 0.09599 -0.04537 0.03481 0.17745 37 13 H 1S 0.00299 0.07874 -0.04973 0.13846 0.07087 38 14 H 1S 0.00366 0.08045 -0.05198 0.14333 -0.06411 39 15 O 1S 0.39508 0.16898 0.59375 0.15455 0.03066 40 1PX -0.02491 0.01493 -0.04291 -0.05877 0.02199 41 1PY -0.23574 -0.03164 -0.17856 -0.06512 0.01468 42 1PZ 0.00753 0.03344 0.04035 -0.03085 0.00265 43 16 O 1S 0.47510 -0.28176 -0.47898 -0.02381 0.05900 44 1PX -0.02947 0.02661 0.03265 -0.00838 -0.00905 45 1PY 0.22485 -0.07527 -0.09058 0.00981 0.01410 46 1PZ 0.14904 -0.05978 -0.10117 -0.01355 -0.00149 47 17 S 1S 0.62511 -0.05904 0.05843 0.03923 -0.00587 48 1PX 0.12195 0.02344 0.01414 -0.03443 -0.01739 49 1PY 0.01069 0.16711 0.42126 0.08146 -0.00055 50 1PZ -0.18349 0.09974 0.09828 -0.05425 -0.04741 51 1D 0 -0.02559 -0.00851 -0.03371 -0.01125 -0.00119 52 1D+1 -0.01119 0.00764 0.00699 -0.00485 -0.00459 53 1D-1 0.04959 -0.02975 -0.05373 -0.00612 0.00756 54 1D+2 -0.08189 0.00797 -0.02459 -0.01970 -0.00526 55 1D-2 0.00393 0.01388 0.03386 0.00482 0.00161 56 18 H 1S 0.02621 0.08192 0.01770 -0.15045 0.09582 57 19 H 1S 0.03502 0.05693 -0.01689 -0.10552 -0.14018 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84633 -0.77304 -0.74640 -0.71336 1 1 C 1S -0.33199 0.31793 -0.16509 -0.09024 0.23978 2 1PX -0.02961 -0.09548 0.07813 0.16668 -0.10613 3 1PY 0.00327 0.02339 0.14301 -0.01678 0.00501 4 1PZ 0.01045 0.05888 -0.08025 -0.02334 0.13815 5 2 C 1S -0.13618 -0.18339 0.20359 0.16177 -0.13087 6 1PX 0.14824 -0.22227 0.01405 0.04672 -0.09429 7 1PY 0.01976 -0.00031 0.30598 -0.10001 0.13132 8 1PZ -0.08519 0.12752 -0.08083 0.02866 0.05408 9 3 C 1S 0.10885 -0.19993 0.21730 -0.14606 0.16045 10 1PX -0.13707 -0.17436 -0.10168 -0.08222 0.11982 11 1PY 0.14117 0.14448 -0.25719 -0.06330 0.03448 12 1PZ 0.04167 0.06549 0.14589 0.06731 -0.08912 13 4 C 1S 0.36731 0.27445 -0.15000 0.12076 -0.20911 14 1PX 0.01725 -0.09133 0.02567 -0.14436 0.10422 15 1PY -0.00271 0.05762 -0.17512 0.07431 -0.11821 16 1PZ -0.00292 0.05001 0.04926 0.02343 -0.07158 17 5 H 1S 0.11608 -0.07446 -0.25268 0.02459 -0.06668 18 6 H 1S -0.13516 0.20958 -0.07439 -0.10492 0.18004 19 7 C 1S 0.28024 -0.19861 -0.29885 0.04899 -0.12705 20 1PX 0.16265 0.12117 0.01993 -0.15538 0.18487 21 1PY -0.05312 -0.07510 0.18803 0.06586 -0.06203 22 1PZ -0.08803 -0.06444 -0.06071 0.09165 -0.09872 23 8 C 1S -0.30083 -0.17139 -0.28634 -0.07348 0.10648 24 1PX -0.13935 0.14442 -0.05286 0.15107 -0.18572 25 1PY 0.06896 -0.04314 -0.17302 -0.07634 0.08890 26 1PZ 0.07014 -0.08815 0.08586 -0.08114 0.10132 27 9 H 1S 0.16778 0.13580 -0.17390 0.08563 -0.13451 28 10 C 1S -0.26362 0.30223 0.10913 0.16771 -0.18833 29 1PX 0.03374 0.11953 0.06541 0.05364 -0.07111 30 1PY -0.20570 -0.15399 -0.22697 0.06319 -0.09170 31 1PZ 0.03402 -0.03768 0.02122 -0.05284 0.07410 32 11 C 1S 0.30190 0.27567 0.10345 -0.14675 0.19183 33 1PX -0.08467 0.16804 0.14120 -0.00147 0.04884 34 1PY -0.14293 0.05062 0.14543 0.10892 -0.12684 35 1PZ 0.09576 -0.12547 -0.13060 -0.02699 0.00516 36 12 H 1S -0.12569 -0.06554 -0.24986 -0.04252 0.05752 37 13 H 1S -0.12724 0.19354 0.05822 0.12450 -0.15391 38 14 H 1S 0.15053 0.18168 0.05572 -0.11080 0.16355 39 15 O 1S 0.05732 -0.05199 -0.03153 0.41803 0.29726 40 1PX 0.03524 0.04910 -0.00431 0.07442 0.01836 41 1PY 0.03718 0.03397 -0.03246 0.25307 0.15716 42 1PZ 0.00898 0.05786 -0.01114 -0.02190 -0.04163 43 16 O 1S 0.06572 -0.01846 -0.00128 0.40032 0.31363 44 1PX -0.00669 0.00849 0.00029 0.03154 0.03578 45 1PY 0.00565 -0.00715 0.00759 -0.14193 -0.15214 46 1PZ -0.01140 0.02218 -0.01048 -0.13647 -0.11185 47 17 S 1S -0.04025 0.03298 -0.00695 -0.41635 -0.31013 48 1PX -0.01675 0.03054 0.00519 0.01561 0.02091 49 1PY 0.00274 -0.03434 0.01493 -0.00279 -0.00062 50 1PZ -0.05380 0.07900 -0.02598 -0.08777 -0.00342 51 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 52 1D+1 -0.00519 0.00551 -0.00104 -0.00488 0.00107 53 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 54 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 55 1D-2 0.00227 -0.00063 0.00224 0.00006 -0.00124 56 18 H 1S 0.15466 0.19283 -0.06937 0.12475 -0.16430 57 19 H 1S -0.14840 0.15593 -0.17931 -0.06040 0.15029 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56410 -0.54223 1 1 C 1S -0.06816 -0.05980 -0.02747 -0.04062 -0.01658 2 1PX 0.25315 -0.06631 0.26017 -0.09832 -0.07594 3 1PY -0.02642 0.32441 0.11952 -0.11920 -0.06322 4 1PZ -0.14573 -0.02012 -0.21398 -0.22740 0.09515 5 2 C 1S 0.10236 -0.02697 0.20190 -0.05861 0.02356 6 1PX -0.15142 -0.08167 -0.16001 -0.10879 0.12613 7 1PY -0.05268 0.27299 -0.03028 -0.07564 0.08707 8 1PZ 0.09878 -0.01191 0.05998 -0.20844 -0.02677 9 3 C 1S 0.09190 -0.02706 -0.21226 0.01080 0.06880 10 1PX -0.11646 -0.17192 0.10950 -0.11266 0.09380 11 1PY 0.15453 -0.16600 -0.14002 -0.01970 -0.13602 12 1PZ 0.02314 0.17008 -0.05920 -0.21462 0.02856 13 4 C 1S -0.06473 -0.05332 0.01706 -0.04892 -0.03256 14 1PX 0.22170 -0.17269 -0.20515 -0.07230 -0.13494 15 1PY -0.15027 -0.20804 0.29070 -0.13082 -0.00033 16 1PZ -0.09521 0.21579 -0.00984 -0.19775 0.06726 17 5 H 1S 0.17607 0.10697 -0.24343 0.02845 0.06251 18 6 H 1S -0.18853 0.14149 -0.11889 -0.11856 0.02537 19 7 C 1S 0.00622 0.07845 -0.18115 0.00653 -0.00801 20 1PX -0.11182 0.19912 0.05144 -0.07875 -0.04881 21 1PY -0.22487 -0.20050 0.18752 -0.05283 -0.05404 22 1PZ 0.12763 -0.07269 -0.10212 -0.08099 0.08925 23 8 C 1S 0.00556 0.08367 0.17286 -0.01080 0.01847 24 1PX -0.00717 0.23848 0.00783 -0.08593 -0.04003 25 1PY 0.27424 0.02786 0.20122 -0.05546 0.01580 26 1PZ -0.07674 -0.16289 -0.07568 -0.05900 0.05474 27 9 H 1S -0.07235 -0.22060 0.18060 -0.03614 -0.04285 28 10 C 1S 0.03860 -0.03064 -0.19099 0.01696 -0.01867 29 1PX 0.30363 -0.01600 -0.14046 -0.04020 0.10141 30 1PY -0.00763 0.30613 -0.03167 -0.03907 0.03064 31 1PZ -0.20123 -0.07341 0.09185 -0.05556 -0.04728 32 11 C 1S 0.03726 -0.02564 0.18477 -0.01425 -0.02109 33 1PX 0.25912 -0.12196 0.10277 -0.04039 0.13824 34 1PY -0.22781 -0.24829 -0.12715 0.01213 -0.11634 35 1PZ -0.11136 0.14837 -0.04245 -0.07615 -0.02686 36 12 H 1S 0.18349 0.11602 0.24062 -0.03693 -0.00010 37 13 H 1S 0.25329 0.02632 -0.21267 0.00528 0.07170 38 14 H 1S 0.25525 0.03185 0.21008 -0.02021 0.12019 39 15 O 1S -0.01548 -0.02772 0.00327 0.09501 0.27022 40 1PX -0.02267 0.07669 0.03998 0.45801 -0.05674 41 1PY -0.06267 -0.00536 0.04540 0.12525 0.48175 42 1PZ -0.09597 0.13693 0.01596 0.15931 -0.00984 43 16 O 1S -0.00680 0.05621 -0.05057 -0.08535 -0.25809 44 1PX 0.00315 0.04401 0.01647 0.29465 -0.30331 45 1PY 0.02289 -0.05168 0.05080 -0.00585 0.20720 46 1PZ -0.04023 0.00126 0.03777 0.26844 0.35887 47 17 S 1S -0.03074 -0.00735 0.01928 0.00650 0.07338 48 1PX 0.00193 0.06357 0.04066 0.39711 -0.22164 49 1PY 0.03498 0.00453 -0.02760 -0.18232 -0.30986 50 1PZ -0.08732 0.08971 -0.00890 0.21495 -0.00494 51 1D 0 -0.00267 -0.00281 0.00171 -0.01161 0.01554 52 1D+1 -0.00337 0.00290 -0.00067 -0.01493 0.01179 53 1D-1 -0.01246 0.01549 0.00858 0.01638 0.06067 54 1D+2 -0.00075 0.00395 0.00907 0.03259 -0.01042 55 1D-2 0.00188 0.00698 -0.00374 0.00075 -0.02733 56 18 H 1S -0.19353 0.16453 0.10399 -0.08800 0.09189 57 19 H 1S -0.07795 -0.21222 -0.17337 0.02489 0.06887 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 1 1 C 1S -0.06368 0.02048 -0.01739 0.02971 -0.02586 2 1PX -0.20497 -0.13074 0.18674 0.00454 0.06039 3 1PY 0.00248 0.02109 -0.13467 0.43033 0.38989 4 1PZ 0.02511 0.09367 -0.20402 -0.08200 0.05952 5 2 C 1S 0.03926 0.04621 -0.03068 0.01777 -0.04984 6 1PX 0.21361 0.15741 -0.19025 -0.15528 0.01930 7 1PY -0.03509 -0.03197 -0.13924 0.07400 -0.14790 8 1PZ -0.14806 -0.08095 0.08455 0.01858 0.20628 9 3 C 1S 0.02348 -0.04403 -0.02537 -0.01002 -0.05465 10 1PX 0.17796 -0.17295 -0.15875 0.01759 0.13885 11 1PY -0.12356 0.06539 0.24167 -0.02047 0.22694 12 1PZ -0.05118 0.06954 0.03762 -0.13012 0.01356 13 4 C 1S -0.02746 -0.02141 0.01517 -0.03230 -0.04342 14 1PX -0.13829 0.10998 0.10595 0.15912 -0.01861 15 1PY 0.10652 -0.08601 -0.26446 0.25752 -0.12933 16 1PZ 0.09392 -0.08806 0.07934 -0.37957 0.16328 17 5 H 1S 0.02146 -0.29555 -0.05246 0.08172 0.12645 18 6 H 1S 0.07330 0.09716 -0.20755 0.17877 0.18925 19 7 C 1S 0.02375 0.05968 -0.02718 0.05495 0.06998 20 1PX -0.18490 0.11689 0.03911 0.06123 -0.08359 21 1PY 0.06883 0.40585 0.02054 -0.12803 -0.03335 22 1PZ 0.10009 -0.17728 -0.07185 -0.05228 0.21981 23 8 C 1S 0.01949 -0.06579 0.01686 -0.06876 0.04243 24 1PX -0.14710 0.06095 0.08304 -0.07920 -0.08204 25 1PY 0.17223 0.40633 -0.01134 -0.10181 0.18463 26 1PZ 0.06748 -0.17317 -0.05849 0.00131 0.14735 27 9 H 1S 0.01221 -0.01755 -0.18807 0.29792 -0.17251 28 10 C 1S -0.03619 -0.03057 0.01375 0.05907 0.02614 29 1PX 0.20455 0.23925 -0.18040 0.03959 0.03042 30 1PY -0.11158 -0.06668 -0.04202 0.00139 -0.28766 31 1PZ -0.09223 -0.14953 0.11779 -0.08933 0.20248 32 11 C 1S -0.02188 0.03192 0.05401 -0.04945 0.00713 33 1PX 0.17874 -0.23986 -0.09795 -0.12999 0.09955 34 1PY -0.04144 0.11257 0.13245 0.02555 0.33995 35 1PZ -0.10197 0.12754 0.00213 0.02957 -0.01304 36 12 H 1S 0.09208 0.29315 0.02075 -0.10798 0.09910 37 13 H 1S 0.13017 0.17886 -0.15488 0.09497 -0.07935 38 14 H 1S 0.11429 -0.17794 -0.09172 -0.11136 -0.13538 39 15 O 1S -0.08601 0.05089 0.05633 0.05410 0.03583 40 1PX -0.12495 0.02941 -0.23414 -0.11569 0.12706 41 1PY -0.12771 0.06857 0.09126 0.10292 0.05871 42 1PZ 0.40028 -0.05086 0.28483 0.05790 0.02344 43 16 O 1S 0.20936 -0.04079 0.06791 0.02784 -0.06070 44 1PX 0.03621 -0.02988 -0.24976 -0.14129 0.10624 45 1PY -0.37229 0.03595 -0.27012 -0.14079 0.12736 46 1PZ 0.02243 0.05639 0.17376 0.10502 0.08064 47 17 S 1S 0.07588 -0.00168 0.08334 0.05292 -0.02533 48 1PX -0.04398 -0.00834 -0.24943 -0.12835 0.11597 49 1PY 0.07953 -0.05547 -0.06329 -0.05512 -0.05344 50 1PZ 0.34090 -0.00649 0.24269 0.13887 -0.02364 51 1D 0 -0.04885 0.00612 -0.04650 -0.01247 0.00823 52 1D+1 0.01742 -0.00050 0.03382 0.02084 -0.01473 53 1D-1 0.01006 0.00270 0.02942 0.00885 0.02582 54 1D+2 -0.04060 0.00252 -0.05450 -0.01558 0.00854 55 1D-2 0.00601 -0.00169 -0.00100 -0.00288 -0.00702 56 18 H 1S 0.12426 -0.11245 -0.01191 -0.27504 0.09298 57 19 H 1S 0.00478 0.02793 0.00606 -0.28423 -0.27246 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42443 1 1 C 1S -0.01311 -0.05463 -0.01166 -0.02088 -0.01031 2 1PX 0.09839 -0.16781 -0.10488 -0.05112 -0.03001 3 1PY -0.10087 0.12035 0.04584 -0.17563 -0.06258 4 1PZ 0.01507 0.19125 -0.02759 -0.00378 0.00909 5 2 C 1S 0.02281 0.05794 0.00766 0.00237 0.01046 6 1PX 0.08796 0.26408 0.00370 -0.03806 0.01320 7 1PY 0.08962 -0.09202 0.01533 0.34542 0.09006 8 1PZ 0.21233 -0.04254 -0.10920 -0.05562 -0.02374 9 3 C 1S 0.02282 -0.06337 -0.00112 0.01128 0.01116 10 1PX 0.14896 -0.27704 -0.01795 -0.11993 -0.10694 11 1PY 0.06817 0.04918 0.01506 -0.28994 -0.06171 12 1PZ 0.27283 0.08631 0.15369 0.15393 0.04618 13 4 C 1S 0.00243 0.03785 0.02884 -0.02396 -0.01987 14 1PX 0.18263 0.15955 0.14554 -0.05425 0.04856 15 1PY 0.14393 -0.09795 0.07640 0.13260 0.01227 16 1PZ -0.00634 -0.21874 0.17716 -0.08414 -0.15179 17 5 H 1S -0.06649 -0.01357 0.04388 0.24686 0.05693 18 6 H 1S -0.10210 0.16649 0.05006 -0.10169 -0.02810 19 7 C 1S -0.02772 0.00490 0.00712 -0.01802 -0.00693 20 1PX 0.25220 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0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645455 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621917 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808457 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848871 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826404 Mulliken charges: 1 1 C -0.529653 2 C 0.191575 3 C -0.141964 4 C -0.101400 5 H 0.161789 6 H 0.173321 7 C -0.243031 8 C -0.079258 9 H 0.147414 10 C -0.209071 11 C -0.058285 12 H 0.143513 13 H 0.153604 14 H 0.142547 15 O -0.645455 16 O -0.621917 17 S 1.191543 18 H 0.151129 19 H 0.173596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182735 2 C 0.191575 3 C -0.141964 4 C 0.197144 7 C -0.081242 8 C 0.064255 10 C -0.055467 11 C 0.084262 15 O -0.645455 16 O -0.621917 17 S 1.191543 APT charges: 1 1 C -0.529653 2 C 0.191575 3 C -0.141964 4 C -0.101400 5 H 0.161789 6 H 0.173321 7 C -0.243031 8 C -0.079258 9 H 0.147414 10 C -0.209071 11 C -0.058285 12 H 0.143513 13 H 0.153604 14 H 0.142547 15 O -0.645455 16 O -0.621917 17 S 1.191543 18 H 0.151129 19 H 0.173596 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.182735 2 C 0.191575 3 C -0.141964 4 C 0.197144 7 C -0.081242 8 C 0.064255 10 C -0.055467 11 C 0.084262 15 O -0.645455 16 O -0.621917 17 S 1.191543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4343 Y= 1.3983 Z= 2.4964 Tot= 2.8941 N-N= 3.410626171241D+02 E-N=-6.107054278289D+02 KE=-3.438848641266D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166859 -0.910242 2 O -1.097435 -1.073392 3 O -1.081526 -0.901411 4 O -1.015897 -1.014798 5 O -0.989764 -1.004416 6 O -0.902933 -0.910535 7 O -0.846329 -0.860954 8 O -0.773037 -0.778209 9 O -0.746401 -0.663246 10 O -0.713357 -0.678526 11 O -0.633006 -0.623531 12 O -0.610606 -0.581179 13 O -0.591268 -0.608799 14 O -0.564101 -0.457053 15 O -0.542232 -0.411886 16 O -0.534580 -0.438528 17 O -0.527145 -0.524053 18 O -0.517153 -0.439480 19 O -0.510291 -0.510806 20 O -0.496224 -0.483937 21 O -0.478661 -0.444136 22 O -0.454126 -0.442669 23 O -0.439608 -0.332772 24 O -0.433491 -0.429668 25 O -0.424425 -0.287654 26 O -0.399860 -0.381516 27 O -0.378267 -0.372088 28 O -0.341876 -0.293139 29 O -0.310611 -0.335620 30 V -0.035472 -0.293170 31 V -0.008138 -0.172487 32 V 0.022669 -0.138794 33 V 0.031833 -0.272288 34 V 0.045128 -0.197275 35 V 0.093209 -0.224239 36 V 0.104186 -0.046714 37 V 0.140925 -0.216695 38 V 0.143110 -0.210916 39 V 0.158663 -0.229718 40 V 0.169284 -0.198194 41 V 0.181681 -0.213886 42 V 0.187304 -0.207650 43 V 0.193699 -0.211947 44 V 0.206810 -0.223419 45 V 0.208162 -0.236799 46 V 0.212821 -0.253370 47 V 0.214345 -0.248319 48 V 0.214699 -0.242236 49 V 0.223191 -0.221076 50 V 0.224976 -0.220834 51 V 0.226758 -0.233535 52 V 0.233128 -0.242234 53 V 0.284555 -0.064577 54 V 0.293993 -0.120916 55 V 0.300035 -0.096030 56 V 0.305184 -0.103163 57 V 0.335963 -0.038826 Total kinetic energy from orbitals=-3.438848641266D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.496 -5.256 124.279 -19.016 1.578 50.907 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003297 0.000002325 -0.000010385 2 6 -0.000006554 -0.000001048 0.000000334 3 6 0.000002535 0.000001912 0.000000345 4 6 -0.000009911 -0.000006818 -0.000003513 5 1 0.000000715 0.000000170 0.000000969 6 1 -0.000000855 -0.000001721 -0.000002327 7 6 0.000001900 -0.000000470 0.000000240 8 6 -0.000000952 -0.000000067 -0.000000709 9 1 -0.000000086 -0.000000976 -0.000001923 10 6 0.000001497 0.000001056 0.000001219 11 6 -0.000001479 -0.000001233 -0.000000600 12 1 -0.000000995 -0.000000357 -0.000001838 13 1 -0.000000436 -0.000000021 -0.000000273 14 1 0.000000283 0.000000229 0.000000597 15 8 0.000009250 0.000005265 0.000010824 16 8 0.000002477 0.000001770 0.000004107 17 16 0.000005021 -0.000004138 0.000002897 18 1 0.000002646 0.000001587 0.000002177 19 1 -0.000001760 0.000002535 -0.000002141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010824 RMS 0.000003519 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 6 0 -0.625353 -0.610778 1.579935 2 6 0 0.531258 -0.326093 0.903923 3 6 0 0.806085 1.011750 0.374698 4 6 0 -0.070761 2.040080 0.556167 5 1 0 1.255976 -2.385761 0.957386 6 1 0 -1.204942 0.141129 2.102557 7 6 0 1.469838 -1.393832 0.560221 8 6 0 1.980361 1.183154 -0.478887 9 1 0 0.006994 2.972479 0.010726 10 6 0 2.820515 0.158354 -0.747809 11 6 0 2.556530 -1.163149 -0.211610 12 1 0 2.154660 2.181303 -0.881829 13 1 0 3.703372 0.286388 -1.370445 14 1 0 3.260686 -1.957898 -0.458142 15 8 0 -1.741300 1.136518 -0.437027 16 8 0 -1.777861 -1.375413 -1.139556 17 16 0 -2.028647 -0.270806 -0.276101 18 1 0 -0.847646 2.051243 1.312811 19 1 0 -0.860457 -1.616478 1.904099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369594 0.000000 3 C 2.476733 1.464730 0.000000 4 C 2.895293 2.466199 1.363544 0.000000 5 H 2.660363 2.184103 3.476350 4.637809 0.000000 6 H 1.083707 2.160882 2.790646 2.698834 3.708464 7 C 2.458214 1.462576 2.502361 3.763670 1.089679 8 C 3.774479 2.507965 1.461819 2.452094 3.914686 9 H 3.962577 3.457345 2.148367 1.083014 5.582729 10 C 4.228944 2.864193 2.458909 3.687916 3.439185 11 C 3.693119 2.459025 2.852719 4.213409 2.133722 12 H 4.645909 3.480141 2.182973 2.653352 5.004839 13 H 5.314839 3.950973 3.459183 4.585995 4.306846 14 H 4.590184 3.459449 3.941764 5.301999 2.491114 15 O 2.892493 3.016935 2.676496 2.143259 4.830580 16 O 3.050995 3.257132 3.829920 4.177949 3.823889 17 S 2.351528 2.819331 3.178710 3.141048 4.096739 18 H 2.684608 2.778541 2.166893 1.084520 4.923266 19 H 1.082492 2.145301 3.467565 3.976299 2.442816 6 7 8 9 10 6 H 0.000000 7 C 3.448094 0.000000 8 C 4.230346 2.825108 0.000000 9 H 3.723049 4.637513 2.708429 0.000000 10 C 4.932462 2.438145 1.352180 4.050997 0.000000 11 C 4.604908 1.352715 2.430750 4.863434 1.450368 12 H 4.935160 3.915364 1.090433 2.456641 2.133927 13 H 6.014515 3.396952 2.137248 4.773461 1.087890 14 H 5.559220 2.135971 3.392030 5.925788 2.180867 15 O 2.779922 4.208156 3.722189 2.574445 4.675847 16 O 3.624835 3.665668 4.594233 4.838700 4.863225 17 S 2.550724 3.768291 4.269341 3.839922 4.890916 18 H 2.097593 4.219675 3.458524 1.809561 4.613522 19 H 1.802009 2.699232 4.646161 5.039431 4.871570 11 12 13 14 15 11 C 0.000000 12 H 3.434538 0.000000 13 H 2.181582 2.495587 0.000000 14 H 1.090064 4.305321 2.462739 0.000000 15 O 4.879613 4.058070 5.589136 5.881813 0.000000 16 O 4.437688 5.308613 5.732260 5.117672 2.608579 17 S 4.671647 4.886697 5.862090 5.554860 1.445346 18 H 4.923879 3.721183 5.570129 6.007318 2.167319 19 H 4.044444 5.592447 5.930604 4.762412 3.719643 16 17 18 19 16 O 0.000000 17 S 1.424291 0.000000 18 H 4.315249 3.051445 0.000000 19 H 3.188037 2.815808 3.715099 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): 1.6488288 0.8073656 0.6867183 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 340.6969419180 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.078764 0.017722 0.037939 Rot= 1.000000 -0.000026 -0.000017 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.553433489631E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-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=7.31D-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=4.33D-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 6 0.000617809 0.000089980 0.001207344 2 6 0.000344161 0.000118251 0.000082559 3 6 0.000464534 -0.000006778 0.000172043 4 6 0.000871860 0.000836447 0.000971341 5 1 -0.000001340 -0.000007852 -0.000009505 6 1 0.000071259 -0.000055093 -0.000006358 7 6 -0.000059282 -0.000032922 0.000014508 8 6 0.000114981 0.000090506 0.000045438 9 1 0.000209109 0.000091621 0.000212117 10 6 0.000067558 -0.000143858 -0.000078195 11 6 0.000047549 -0.000016004 -0.000111094 12 1 0.000019075 -0.000001062 -0.000012322 13 1 -0.000004786 -0.000016354 -0.000018696 14 1 -0.000004265 -0.000004761 -0.000012248 15 8 -0.001653824 -0.000080163 -0.000829758 16 8 -0.000203560 -0.000366132 -0.000117255 17 16 -0.001138266 -0.000572168 -0.001535752 18 1 0.000149908 0.000061485 -0.000107647 19 1 0.000087518 0.000014857 0.000133478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653824 RMS 0.000467939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002794 at pt 18 Maximum DWI gradient std dev = 0.072007570 at pt 20 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.26571 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614058 -0.609563 1.593825 2 6 0 0.532268 -0.325780 0.907101 3 6 0 0.808717 1.015271 0.377312 4 6 0 -0.054923 2.048539 0.567801 5 1 0 1.255749 -2.386568 0.956250 6 1 0 -1.204438 0.143613 2.101662 7 6 0 1.470505 -1.394593 0.559515 8 6 0 1.983390 1.183486 -0.479073 9 1 0 0.031883 2.986439 0.033667 10 6 0 2.820945 0.158090 -0.748981 11 6 0 2.556187 -1.164391 -0.212263 12 1 0 2.157882 2.181415 -0.882595 13 1 0 3.703080 0.284162 -1.373153 14 1 0 3.260034 -1.958960 -0.460047 15 8 0 -1.757389 1.132672 -0.444310 16 8 0 -1.779779 -1.378814 -1.140740 17 16 0 -2.033785 -0.272036 -0.283393 18 1 0 -0.847638 2.052798 1.307246 19 1 0 -0.850616 -1.614245 1.919354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366084 0.000000 3 C 2.478765 1.468168 0.000000 4 C 2.903595 2.469272 1.360075 0.000000 5 H 2.657146 2.184649 3.479586 4.641005 0.000000 6 H 1.083384 2.159502 2.790334 2.702380 3.710297 7 C 2.455906 1.464059 2.505715 3.765921 1.089740 8 C 3.776065 2.510999 1.463403 2.449282 3.915980 9 H 3.972727 3.461801 2.146408 1.082816 5.587326 10 C 4.228153 2.866144 2.460153 3.684878 3.439904 11 C 3.690562 2.460182 2.855202 4.212994 2.133139 12 H 4.648211 3.483053 2.183461 2.649115 5.006163 13 H 5.314074 3.952928 3.460634 4.582894 4.306779 14 H 4.587794 3.460792 3.944131 5.301458 2.491166 15 O 2.914890 3.032478 2.696989 2.182103 4.840002 16 O 3.070586 3.263142 3.838807 4.200118 3.824574 17 S 2.377709 2.829274 3.189594 3.166306 4.102316 18 H 2.687909 2.778829 2.164429 1.084064 4.924978 19 H 1.082274 2.144101 3.470683 3.984446 2.441480 6 7 8 9 10 6 H 0.000000 7 C 3.449582 0.000000 8 C 4.231285 2.826342 0.000000 9 H 3.726493 4.641077 2.705905 0.000000 10 C 4.932553 2.438581 1.351216 4.048575 0.000000 11 C 4.605152 1.351792 2.431422 4.864359 1.451592 12 H 4.935952 3.916632 1.090477 2.451015 2.133389 13 H 6.014801 3.396736 2.136702 4.770654 1.087955 14 H 5.560097 2.135517 3.391924 5.926355 2.181326 15 O 2.786749 4.220668 3.741287 2.620384 4.690819 16 O 3.627943 3.668169 4.600503 4.869988 4.866437 17 S 2.559115 3.775007 4.277211 3.871069 4.895936 18 H 2.098426 4.221066 3.458520 1.807552 4.612644 19 H 1.802357 2.699076 4.648801 5.049843 4.872530 11 12 13 14 15 11 C 0.000000 12 H 3.435464 0.000000 13 H 2.182048 2.495567 0.000000 14 H 1.090017 4.305344 2.462041 0.000000 15 O 4.892575 4.076924 5.603521 5.893469 0.000000 16 O 4.439443 5.314795 5.734218 5.118558 2.606353 17 S 4.676452 4.893725 5.865881 5.558907 1.440658 18 H 4.923946 3.720900 5.569708 6.007537 2.177666 19 H 4.043819 5.595446 5.931333 4.762124 3.735600 16 17 18 19 16 O 0.000000 17 S 1.422856 0.000000 18 H 4.317115 3.056458 0.000000 19 H 3.206704 2.837871 3.717781 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): 1.6396943 0.8037442 0.6844050 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 340.3046068432 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000390 0.000183 0.000270 Rot= 1.000000 -0.000031 -0.000032 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.585083075185E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-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=5.29D-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 6 0.001194059 0.000186251 0.001782683 2 6 0.000347803 0.000140136 0.000270867 3 6 0.000533290 0.000215504 0.000315536 4 6 0.001666629 0.001154535 0.001449906 5 1 -0.000003494 -0.000008954 -0.000014179 6 1 0.000063587 -0.000023126 0.000004026 7 6 0.000001340 -0.000061690 -0.000032585 8 6 0.000305173 0.000086869 0.000047540 9 1 0.000288748 0.000115604 0.000298630 10 6 0.000083478 -0.000132267 -0.000139423 11 6 0.000011188 -0.000094988 -0.000140896 12 1 0.000035720 0.000000155 -0.000008088 13 1 -0.000005815 -0.000024980 -0.000029003 14 1 -0.000008780 -0.000010966 -0.000022617 15 8 -0.002650140 -0.000389577 -0.001228097 16 8 -0.000328850 -0.000592673 -0.000201865 17 16 -0.001771818 -0.000644252 -0.002446515 18 1 0.000111910 0.000059252 -0.000097529 19 1 0.000125971 0.000025167 0.000191607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650140 RMS 0.000733565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001793 at pt 14 Maximum DWI gradient std dev = 0.039871272 at pt 12 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 = 0.26568 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 6 0 -0.602889 -0.607900 1.607644 2 6 0 0.533695 -0.325186 0.910241 3 6 0 0.811777 1.018605 0.380085 4 6 0 -0.039604 2.056675 0.579298 5 1 0 1.255358 -2.387237 0.955008 6 1 0 -1.202845 0.146294 2.101934 7 6 0 1.471149 -1.395194 0.558861 8 6 0 1.986642 1.183850 -0.478914 9 1 0 0.057154 3.000121 0.057141 10 6 0 2.821482 0.157650 -0.750193 11 6 0 2.555855 -1.165633 -0.213137 12 1 0 2.161520 2.181560 -0.882906 13 1 0 3.702741 0.281829 -1.376085 14 1 0 3.259082 -1.960241 -0.462349 15 8 0 -1.773599 1.129284 -0.451430 16 8 0 -1.781787 -1.382499 -1.142043 17 16 0 -2.039115 -0.273472 -0.290834 18 1 0 -0.846518 2.055045 1.302707 19 1 0 -0.839968 -1.611484 1.935524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363129 0.000000 3 C 2.480665 1.471112 0.000000 4 C 2.911142 2.472136 1.357249 0.000000 5 H 2.654252 2.185144 3.482393 4.643968 0.000000 6 H 1.083087 2.158239 2.790052 2.705754 3.711735 7 C 2.453857 1.465334 2.508617 3.768049 1.089792 8 C 3.777534 2.513562 1.464750 2.446897 3.917087 9 H 3.982151 3.465911 2.144797 1.082635 5.591554 10 C 4.227503 2.867777 2.461237 3.682344 3.440480 11 C 3.688356 2.461190 2.857379 4.212793 2.132644 12 H 4.650364 3.485537 2.183900 2.645484 5.007291 13 H 5.313446 3.954568 3.461885 4.580256 4.306692 14 H 4.585686 3.461956 3.946203 5.301129 2.491212 15 O 2.937372 3.048482 2.718057 2.220179 4.849595 16 O 3.090401 3.269746 3.848213 4.222100 3.825097 17 S 2.403914 2.839825 3.201121 3.191356 4.107758 18 H 2.691397 2.779302 2.162263 1.083713 4.926728 19 H 1.082078 2.143063 3.473474 3.991907 2.439999 6 7 8 9 10 6 H 0.000000 7 C 3.450725 0.000000 8 C 4.232035 2.827398 0.000000 9 H 3.730027 4.644340 2.703538 0.000000 10 C 4.932542 2.438923 1.350421 4.046349 0.000000 11 C 4.605272 1.351024 2.432018 4.865188 1.452606 12 H 4.936652 3.917713 1.090513 2.445831 2.132926 13 H 6.014961 3.396531 2.136248 4.767972 1.088016 14 H 5.560740 2.135147 3.391856 5.926837 2.181699 15 O 2.794942 4.233446 3.760737 2.666521 4.706177 16 O 3.632598 3.670807 4.607271 4.901745 4.869876 17 S 2.569220 3.781825 4.285543 3.902798 4.901253 18 H 2.099777 4.222445 3.458316 1.805886 4.611804 19 H 1.802542 2.698749 4.651142 5.059649 4.873308 11 12 13 14 15 11 C 0.000000 12 H 3.436247 0.000000 13 H 2.182417 2.495509 0.000000 14 H 1.089971 4.305349 2.461428 0.000000 15 O 4.905874 4.096171 5.618137 5.905350 0.000000 16 O 4.441287 5.321592 5.736272 5.119192 2.605008 17 S 4.681425 4.901333 5.869842 5.562868 1.436667 18 H 4.924093 3.720377 5.569199 6.007819 2.189409 19 H 4.043159 5.598184 5.931913 4.761684 3.752469 16 17 18 19 16 O 0.000000 17 S 1.421519 0.000000 18 H 4.320676 3.063274 0.000000 19 H 3.226588 2.860926 3.720744 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): 1.6305660 0.8000212 0.6820150 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 339.9048385838 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000425 0.000194 0.000307 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.627652470746E-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=1.42D-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=2.02D-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 6 0.001492181 0.000302407 0.002085279 2 6 0.000400172 0.000183035 0.000373016 3 6 0.000631704 0.000321115 0.000415356 4 6 0.002031257 0.001286415 0.001705967 5 1 -0.000005874 -0.000007808 -0.000016950 6 1 0.000070785 -0.000003506 0.000018745 7 6 0.000033927 -0.000057096 -0.000049905 8 6 0.000442278 0.000089613 0.000091959 9 1 0.000333008 0.000126387 0.000346816 10 6 0.000109302 -0.000149715 -0.000178702 11 6 -0.000007844 -0.000140972 -0.000186971 12 1 0.000049011 0.000000909 -0.000002379 13 1 -0.000007069 -0.000031149 -0.000037701 14 1 -0.000014562 -0.000016767 -0.000032326 15 8 -0.003221082 -0.000469100 -0.001406068 16 8 -0.000410288 -0.000771749 -0.000267478 17 16 -0.002190421 -0.000767032 -0.003006555 18 1 0.000110476 0.000065014 -0.000081815 19 1 0.000153040 0.000040000 0.000229710 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221082 RMS 0.000887526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001225 at pt 14 Maximum DWI gradient std dev = 0.022616221 at pt 25 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 6 0 -0.591868 -0.605668 1.621289 2 6 0 0.535566 -0.324284 0.913395 3 6 0 0.815325 1.021803 0.383056 4 6 0 -0.024814 2.064410 0.590657 5 1 0 1.254828 -2.387728 0.953737 6 1 0 -1.200198 0.149395 2.103222 7 6 0 1.471796 -1.395618 0.558277 8 6 0 1.990201 1.184247 -0.478383 9 1 0 0.082324 3.013258 0.080783 10 6 0 2.822155 0.157024 -0.751459 11 6 0 2.555507 -1.166906 -0.214265 12 1 0 2.165686 2.181752 -0.882695 13 1 0 3.702379 0.279353 -1.379263 14 1 0 3.257767 -1.961794 -0.465121 15 8 0 -1.789986 1.126313 -0.458257 16 8 0 -1.783885 -1.386496 -1.143469 17 16 0 -2.044657 -0.275116 -0.298463 18 1 0 -0.844184 2.057845 1.299424 19 1 0 -0.828744 -1.608041 1.952396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360660 0.000000 3 C 2.482352 1.473593 0.000000 4 C 2.917716 2.474681 1.354976 0.000000 5 H 2.651725 2.185581 3.484787 4.646595 0.000000 6 H 1.082795 2.157067 2.789695 2.708628 3.712878 7 C 2.452086 1.466421 2.511092 3.769972 1.089837 8 C 3.778822 2.515686 1.465878 2.444958 3.918003 9 H 3.990528 3.469562 2.143490 1.082479 5.595307 10 C 4.226959 2.869127 2.462181 3.680303 3.440926 11 C 3.686491 2.462071 2.859279 4.212762 2.132229 12 H 4.652284 3.487614 2.184281 2.642503 5.008222 13 H 5.312921 3.955928 3.462959 4.578098 4.306590 14 H 4.583870 3.462964 3.948009 5.300973 2.491253 15 O 2.959689 3.064940 2.739776 2.257450 4.859332 16 O 3.110383 3.277016 3.858247 4.243851 3.825508 17 S 2.430084 2.851064 3.213403 3.216159 4.113117 18 H 2.694729 2.779797 2.160343 1.083403 4.928334 19 H 1.081894 2.142171 3.475898 3.998442 2.438545 6 7 8 9 10 6 H 0.000000 7 C 3.451590 0.000000 8 C 4.232523 2.828271 0.000000 9 H 3.733207 4.647238 2.701470 0.000000 10 C 4.932402 2.439175 1.349780 4.044425 0.000000 11 C 4.605293 1.350393 2.432540 4.865949 1.453434 12 H 4.937140 3.918605 1.090541 2.441329 2.132534 13 H 6.014969 3.396335 2.135877 4.765581 1.088070 14 H 5.561201 2.134851 3.391825 5.927274 2.182003 15 O 2.804175 4.246493 3.780684 2.712318 4.722005 16 O 3.638771 3.673619 4.614627 4.933493 4.873574 17 S 2.580972 3.788795 4.294437 3.934625 4.906914 18 H 2.101195 4.223680 3.457963 1.804526 4.610996 19 H 1.802584 2.698365 4.653172 5.068470 4.873946 11 12 13 14 15 11 C 0.000000 12 H 3.436899 0.000000 13 H 2.182705 2.495421 0.000000 14 H 1.089928 4.305344 2.460910 0.000000 15 O 4.919522 4.115998 5.633086 5.917454 0.000000 16 O 4.443193 5.329118 5.738444 5.119509 2.604565 17 S 4.686564 4.909634 5.874009 5.566718 1.433316 18 H 4.924244 3.719719 5.568629 6.008088 2.202666 19 H 4.042546 5.600615 5.932393 4.761207 3.769871 16 17 18 19 16 O 0.000000 17 S 1.420282 0.000000 18 H 4.325997 3.071984 0.000000 19 H 3.247423 2.884701 3.723619 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): 1.6215039 0.7961893 0.6795420 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 339.4989608152 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.675753249101E-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=7.27D-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=4.39D-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 6 0.001622311 0.000414016 0.002183021 2 6 0.000451359 0.000226133 0.000434339 3 6 0.000711289 0.000375560 0.000482797 4 6 0.002163946 0.001291558 0.001795665 5 1 -0.000008117 -0.000005412 -0.000017995 6 1 0.000078428 0.000013616 0.000033417 7 6 0.000054695 -0.000037966 -0.000053994 8 6 0.000545918 0.000091026 0.000147471 9 1 0.000345323 0.000122659 0.000362820 10 6 0.000133092 -0.000166981 -0.000201473 11 6 -0.000025513 -0.000170536 -0.000231749 12 1 0.000060120 0.000001961 0.000005732 13 1 -0.000007539 -0.000034889 -0.000043092 14 1 -0.000020808 -0.000021697 -0.000040968 15 8 -0.003500215 -0.000480964 -0.001437285 16 8 -0.000458730 -0.000883880 -0.000313854 17 16 -0.002422774 -0.000856138 -0.003293750 18 1 0.000110191 0.000068491 -0.000058712 19 1 0.000167024 0.000053442 0.000247609 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500215 RMS 0.000959336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000840 at pt 33 Maximum DWI gradient std dev = 0.015889959 at pt 25 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.06282 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581000 -0.602855 1.634684 2 6 0 0.537859 -0.323082 0.916612 3 6 0 0.819359 1.024914 0.386240 4 6 0 -0.010497 2.071733 0.601847 5 1 0 1.254168 -2.388036 0.952470 6 1 0 -1.196612 0.152999 2.105369 7 6 0 1.472451 -1.395873 0.557762 8 6 0 1.994113 1.184688 -0.477476 9 1 0 0.107029 3.025678 0.104217 10 6 0 2.822970 0.156237 -0.752772 11 6 0 2.555109 -1.168228 -0.215661 12 1 0 2.170454 2.182027 -0.881883 13 1 0 3.702034 0.276741 -1.382635 14 1 0 3.256048 -1.963626 -0.468406 15 8 0 -1.806573 1.123639 -0.464775 16 8 0 -1.786075 -1.390741 -1.145022 17 16 0 -2.050390 -0.276950 -0.306246 18 1 0 -0.840757 2.061039 1.297359 19 1 0 -0.817177 -1.603917 1.969672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358582 0.000000 3 C 2.483797 1.475679 0.000000 4 C 2.923294 2.476875 1.353137 0.000000 5 H 2.649552 2.185959 3.486818 4.648855 0.000000 6 H 1.082515 2.155966 2.789225 2.710901 3.713806 7 C 2.450571 1.467350 2.513197 3.771654 1.089876 8 C 3.779912 2.517444 1.466826 2.443409 3.918752 9 H 3.997745 3.472721 2.142430 1.082339 5.598549 10 C 4.226485 2.870247 2.463007 3.678676 3.441266 11 C 3.684916 2.462846 2.860941 4.212838 2.131879 12 H 4.653941 3.489343 2.184606 2.640107 5.008982 13 H 5.312465 3.957060 3.463885 4.576358 4.306483 14 H 4.582316 3.463843 3.949587 5.300932 2.491292 15 O 2.981701 3.081816 2.762154 2.294004 4.869145 16 O 3.130453 3.284951 3.868907 4.265320 3.825853 17 S 2.456121 2.862960 3.226429 3.240696 4.118391 18 H 2.697701 2.780213 2.158629 1.083136 4.929698 19 H 1.081722 2.141401 3.477968 4.004008 2.437214 6 7 8 9 10 6 H 0.000000 7 C 3.452244 0.000000 8 C 4.232753 2.828983 0.000000 9 H 3.735822 4.649752 2.699758 0.000000 10 C 4.932141 2.439353 1.349261 4.042828 0.000000 11 C 4.605240 1.349872 2.432998 4.866648 1.454113 12 H 4.937383 3.919330 1.090562 2.437593 2.132199 13 H 6.014833 3.396147 2.135574 4.763554 1.088119 14 H 5.561528 2.134615 3.391820 5.927678 2.182255 15 O 2.814220 4.259756 3.801197 2.757422 4.738299 16 O 3.646319 3.676615 4.622583 4.964795 4.877530 17 S 2.594163 3.795907 4.303918 3.966143 4.912909 18 H 2.102410 4.224710 3.457530 1.803445 4.610228 19 H 1.802538 2.697994 4.654912 5.076143 4.874475 11 12 13 14 15 11 C 0.000000 12 H 3.437444 0.000000 13 H 2.182934 2.495317 0.000000 14 H 1.089886 4.305335 2.460479 0.000000 15 O 4.933456 4.136533 5.648403 5.929700 0.000000 16 O 4.445122 5.337418 5.740758 5.119474 2.604853 17 S 4.691823 4.918683 5.878399 5.570409 1.430464 18 H 4.924358 3.719021 5.568037 6.008299 2.217349 19 H 4.042007 5.602738 5.932799 4.760754 3.787480 16 17 18 19 16 O 0.000000 17 S 1.419133 0.000000 18 H 4.332855 3.082362 0.000000 19 H 3.268873 2.908859 3.726186 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): 1.6125758 0.7922592 0.6769931 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 339.0895010079 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.725762845889E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-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 6 0.001640065 0.000509571 0.002146658 2 6 0.000495490 0.000264134 0.000469172 3 6 0.000771782 0.000397565 0.000525207 4 6 0.002152148 0.001224019 0.001777378 5 1 -0.000009944 -0.000002578 -0.000017725 6 1 0.000084616 0.000027984 0.000045379 7 6 0.000066862 -0.000013888 -0.000050124 8 6 0.000623035 0.000092575 0.000203489 9 1 0.000335617 0.000111376 0.000355323 10 6 0.000153844 -0.000180134 -0.000211005 11 6 -0.000043736 -0.000188699 -0.000271969 12 1 0.000069369 0.000003280 0.000014811 13 1 -0.000007153 -0.000036770 -0.000045515 14 1 -0.000027010 -0.000025568 -0.000048374 15 8 -0.003583679 -0.000464791 -0.001380537 16 8 -0.000482835 -0.000937456 -0.000345993 17 16 -0.002519210 -0.000914239 -0.003380962 18 1 0.000110675 0.000069264 -0.000034875 19 1 0.000170062 0.000064354 0.000249662 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583679 RMS 0.000975724 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= -0.0002785870 Current lowest Hessian eigenvalue = 0.0000106929 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 67 Maximum DWI gradient std dev = 0.012452423 at pt 71 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.32855 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570299 -0.599468 1.647762 2 6 0 0.540563 -0.321587 0.919932 3 6 0 0.823885 1.027979 0.389647 4 6 0 0.003395 2.078651 0.612829 5 1 0 1.253386 -2.388162 0.951232 6 1 0 -1.192188 0.157163 2.108233 7 6 0 1.473118 -1.395968 0.557315 8 6 0 1.998418 1.185183 -0.476191 9 1 0 0.130985 3.037281 0.127106 10 6 0 2.823935 0.155308 -0.754120 11 6 0 2.554628 -1.169612 -0.217336 12 1 0 2.175897 2.182414 -0.880406 13 1 0 3.701752 0.273996 -1.386141 14 1 0 3.253884 -1.965744 -0.472249 15 8 0 -1.823382 1.121159 -0.470980 16 8 0 -1.788359 -1.395172 -1.146717 17 16 0 -2.056302 -0.278967 -0.314138 18 1 0 -0.836334 2.064504 1.296455 19 1 0 -0.805490 -1.599133 1.987066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356823 0.000000 3 C 2.484992 1.477430 0.000000 4 C 2.927888 2.478710 1.351638 0.000000 5 H 2.647718 2.186282 3.488533 4.650743 0.000000 6 H 1.082252 2.154921 2.788621 2.712520 3.714588 7 C 2.449294 1.468143 2.514982 3.773081 1.089909 8 C 3.780801 2.518900 1.467623 2.442205 3.919362 9 H 4.003765 3.475388 2.141572 1.082210 5.601285 10 C 4.226056 2.871179 2.463729 3.677396 3.441525 11 C 3.683588 2.463531 2.862395 4.212977 2.131583 12 H 4.655329 3.490781 2.184878 2.638234 5.009599 13 H 5.312055 3.958005 3.464684 4.574987 4.306378 14 H 4.580997 3.464611 3.950966 5.300962 2.491330 15 O 3.003305 3.099095 2.785208 2.329924 4.878988 16 O 3.150544 3.293555 3.880192 4.286470 3.826178 17 S 2.481930 2.875492 3.240199 3.264962 4.123579 18 H 2.700174 2.780476 2.157084 1.082908 4.930755 19 H 1.081560 2.140737 3.479702 4.008605 2.436081 6 7 8 9 10 6 H 0.000000 7 C 3.452741 0.000000 8 C 4.232734 2.829561 0.000000 9 H 3.737744 4.651891 2.698433 0.000000 10 C 4.931766 2.439473 1.348839 4.041572 0.000000 11 C 4.605131 1.349439 2.433400 4.867303 1.454675 12 H 4.937368 3.919918 1.090577 2.434654 2.131915 13 H 6.014561 3.395970 2.135326 4.761936 1.088163 14 H 5.561760 2.134426 3.391836 5.928067 2.182468 15 O 2.824895 4.273199 3.822340 2.801568 4.755060 16 O 3.655115 3.679804 4.631146 4.995312 4.881739 17 S 2.608597 3.803146 4.314018 3.997051 4.919237 18 H 2.103228 4.225490 3.457065 1.802603 4.609497 19 H 1.802441 2.697687 4.656388 5.082595 4.874925 11 12 13 14 15 11 C 0.000000 12 H 3.437903 0.000000 13 H 2.183118 2.495208 0.000000 14 H 1.089846 4.305329 2.460125 0.000000 15 O 4.947620 4.157899 5.664125 5.942020 0.000000 16 O 4.447039 5.346528 5.743236 5.119049 2.605719 17 S 4.697158 4.928545 5.883038 5.573893 1.428007 18 H 4.924398 3.718354 5.567447 6.008419 2.233381 19 H 4.041567 5.604566 5.933158 4.760373 3.805008 16 17 18 19 16 O 0.000000 17 S 1.418061 0.000000 18 H 4.341060 3.094218 0.000000 19 H 3.290628 2.933071 3.728288 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): 1.6038318 0.7882399 0.6743718 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 338.6782743597 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.775326161192E-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=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-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 6 0.001586211 0.000582725 0.002026921 2 6 0.000528902 0.000293872 0.000486526 3 6 0.000812863 0.000400401 0.000548167 4 6 0.002056789 0.001119751 0.001690136 5 1 -0.000011301 0.000000206 -0.000016597 6 1 0.000088365 0.000039602 0.000053803 7 6 0.000073044 0.000009612 -0.000042241 8 6 0.000678756 0.000094343 0.000253802 9 1 0.000312363 0.000097280 0.000331945 10 6 0.000170902 -0.000187321 -0.000209941 11 6 -0.000062764 -0.000198796 -0.000305249 12 1 0.000076867 0.000004694 0.000023830 13 1 -0.000006028 -0.000037240 -0.000045452 14 1 -0.000032817 -0.000028301 -0.000054416 15 8 -0.003538375 -0.000442067 -0.001275785 16 8 -0.000488736 -0.000942884 -0.000368348 17 16 -0.002519788 -0.000945579 -0.003323972 18 1 0.000110060 0.000067612 -0.000013171 19 1 0.000164686 0.000072088 0.000240041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538375 RMS 0.000955739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010555395 at pt 71 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.59428 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559784 -0.595529 1.660466 2 6 0 0.543667 -0.319809 0.923390 3 6 0 0.828903 1.031032 0.393284 4 6 0 0.016908 2.085188 0.623557 5 1 0 1.252487 -2.388113 0.950041 6 1 0 -1.187021 0.161910 2.111692 7 6 0 1.473794 -1.395915 0.556936 8 6 0 2.003152 1.185744 -0.474521 9 1 0 0.154004 3.048033 0.149166 10 6 0 2.825061 0.154257 -0.755488 11 6 0 2.554033 -1.171067 -0.219300 12 1 0 2.182079 2.182939 -0.878213 13 1 0 3.701574 0.271125 -1.389720 14 1 0 3.251237 -1.968150 -0.476687 15 8 0 -1.840430 1.118787 -0.476874 16 8 0 -1.790731 -1.399723 -1.148574 17 16 0 -2.062382 -0.281164 -0.322084 18 1 0 -0.831012 2.068160 1.296620 19 1 0 -0.793885 -1.593732 2.004312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355325 0.000000 3 C 2.485941 1.478900 0.000000 4 C 2.931552 2.480198 1.350409 0.000000 5 H 2.646203 2.186554 3.489979 4.652275 0.000000 6 H 1.082010 2.153926 2.787876 2.713484 3.715273 7 C 2.448232 1.468819 2.516494 3.774259 1.089938 8 C 3.781500 2.520108 1.468292 2.441299 3.919863 9 H 4.008624 3.477588 2.140882 1.082087 5.603548 10 C 4.225658 2.871956 2.464358 3.676408 3.441723 11 C 3.682475 2.464133 2.863664 4.213147 2.131332 12 H 4.656457 3.491979 2.185104 2.636822 5.010106 13 H 5.311676 3.958795 3.465372 4.573934 4.306281 14 H 4.579890 3.465282 3.952169 5.301034 2.491369 15 O 3.024427 3.116764 2.808953 2.365287 4.888822 16 O 3.170594 3.302826 3.892092 4.307274 3.826523 17 S 2.507415 2.888631 3.254710 3.288967 4.128668 18 H 2.702071 2.780546 2.155683 1.082716 4.931476 19 H 1.081408 2.140168 3.481126 4.012272 2.435194 6 7 8 9 10 6 H 0.000000 7 C 3.453118 0.000000 8 C 4.232487 2.830033 0.000000 9 H 3.738926 4.653687 2.697491 0.000000 10 C 4.931286 2.439552 1.348496 4.040654 0.000000 11 C 4.604980 1.349079 2.433755 4.867927 1.455142 12 H 4.937097 3.920397 1.090587 2.432485 2.131675 13 H 6.014165 3.395806 2.135124 4.760740 1.088202 14 H 5.561924 2.134275 3.391867 5.928460 2.182651 15 O 2.836059 4.286791 3.844167 2.844588 4.772290 16 O 3.665037 3.683192 4.640316 5.024804 4.886196 17 S 2.624088 3.810498 4.324769 4.027157 4.925904 18 H 2.103539 4.226001 3.456601 1.801960 4.608801 19 H 1.802322 2.697480 4.657630 5.087833 4.875319 11 12 13 14 15 11 C 0.000000 12 H 3.438295 0.000000 13 H 2.183267 2.495102 0.000000 14 H 1.089808 4.305329 2.459834 0.000000 15 O 4.961964 4.180200 5.680285 5.954348 0.000000 16 O 4.448911 5.356471 5.745894 5.118201 2.607019 17 S 4.702529 4.939285 5.887959 5.577129 1.425863 18 H 4.924341 3.717767 5.566875 6.008425 2.250670 19 H 4.041243 5.606118 5.933490 4.760100 3.822212 16 17 18 19 16 O 0.000000 17 S 1.417059 0.000000 18 H 4.350431 3.107378 0.000000 19 H 3.312406 2.957032 3.729834 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): 1.5953098 0.7841403 0.6716799 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 338.2666350260 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.822973170511E-02 A.U. after 14 cycles NFock= 13 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=1.43D-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= 37 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 6 0.001489166 0.000631281 0.001860099 2 6 0.000550335 0.000314376 0.000491136 3 6 0.000835626 0.000391992 0.000555720 4 6 0.001917157 0.001002505 0.001561356 5 1 -0.000012254 0.000002679 -0.000015049 6 1 0.000089564 0.000048409 0.000058837 7 6 0.000074886 0.000029892 -0.000033162 8 6 0.000716658 0.000095946 0.000295574 9 1 0.000282290 0.000083275 0.000299317 10 6 0.000184221 -0.000188492 -0.000200503 11 6 -0.000081604 -0.000202886 -0.000330196 12 1 0.000082656 0.000005978 0.000032063 13 1 -0.000004379 -0.000036659 -0.000043485 14 1 -0.000037968 -0.000029891 -0.000058971 15 8 -0.003410869 -0.000421361 -0.001149439 16 8 -0.000480974 -0.000911650 -0.000384493 17 16 -0.002455909 -0.000956251 -0.003166178 18 1 0.000107865 0.000064370 0.000004713 19 1 0.000153533 0.000076487 0.000222660 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410869 RMS 0.000912854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009173791 at pt 71 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.86001 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549476 -0.591078 1.672746 2 6 0 0.547155 -0.317760 0.927003 3 6 0 0.834411 1.034102 0.397150 4 6 0 0.030087 2.091385 0.633976 5 1 0 1.251470 -2.387898 0.948901 6 1 0 -1.181201 0.167234 2.115642 7 6 0 1.474477 -1.395727 0.556620 8 6 0 2.008345 1.186379 -0.472464 9 1 0 0.175989 3.057953 0.170169 10 6 0 2.826358 0.153100 -0.756851 11 6 0 2.553302 -1.172598 -0.221552 12 1 0 2.189054 2.183617 -0.875270 13 1 0 3.701542 0.268136 -1.393311 14 1 0 3.248080 -1.970840 -0.481739 15 8 0 -1.857728 1.116449 -0.482468 16 8 0 -1.793185 -1.404328 -1.150618 17 16 0 -2.068625 -0.283545 -0.330023 18 1 0 -0.824890 2.071963 1.297727 19 1 0 -0.782536 -1.587780 2.021173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354044 0.000000 3 C 2.486664 1.480132 0.000000 4 C 2.934373 2.481371 1.349396 0.000000 5 H 2.644980 2.186780 3.491196 4.653485 0.000000 6 H 1.081790 2.152974 2.787000 2.713837 3.715894 7 C 2.447363 1.469395 2.517774 3.775208 1.089963 8 C 3.782027 2.521115 1.468856 2.440645 3.920280 9 H 4.012414 3.479368 2.140330 1.081970 5.605388 10 C 4.225281 2.872602 2.464901 3.675660 3.441879 11 C 3.681544 2.464660 2.864770 4.213327 2.131122 12 H 4.657346 3.492980 2.185291 2.635805 5.010530 13 H 5.311319 3.959456 3.465963 4.573151 4.306196 14 H 4.578972 3.465865 3.953217 5.301129 2.491409 15 O 3.045015 3.134809 2.833393 2.400165 4.898609 16 O 3.190544 3.312753 3.904585 4.327714 3.826919 17 S 2.532483 2.902343 3.269953 3.312730 4.133640 18 H 2.703382 2.780417 2.154407 1.082557 4.931866 19 H 1.081265 2.139682 3.482274 4.015087 2.434571 6 7 8 9 10 6 H 0.000000 7 C 3.453407 0.000000 8 C 4.232039 2.830425 0.000000 9 H 3.739397 4.655178 2.696904 0.000000 10 C 4.930715 2.439601 1.348217 4.040049 0.000000 11 C 4.604795 1.348778 2.434073 4.868534 1.455534 12 H 4.936596 3.920795 1.090592 2.431016 2.131474 13 H 6.013661 3.395658 2.134958 4.759945 1.088238 14 H 5.562039 2.134154 3.391912 5.928869 2.182809 15 O 2.847609 4.300502 3.866718 2.886413 4.789988 16 O 3.675974 3.686780 4.650084 5.053126 4.890890 17 S 2.640455 3.817939 4.336203 4.056365 4.932920 18 H 2.103315 4.226251 3.456162 1.801478 4.608138 19 H 1.802202 2.697389 4.658670 5.091937 4.875674 11 12 13 14 15 11 C 0.000000 12 H 3.438634 0.000000 13 H 2.183389 2.495006 0.000000 14 H 1.089773 4.305336 2.459595 0.000000 15 O 4.976444 4.203520 5.696907 5.966626 0.000000 16 O 4.450709 5.367252 5.748744 5.116902 2.608622 17 S 4.707908 4.950961 5.893197 5.580084 1.423974 18 H 4.924181 3.717290 5.566333 6.008314 2.269109 19 H 4.041040 5.607421 5.933808 4.759955 3.838894 16 17 18 19 16 O 0.000000 17 S 1.416121 0.000000 18 H 4.360801 3.121677 0.000000 19 H 3.333965 2.980465 3.730802 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): 1.5870385 0.7799696 0.6689181 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 337.8555886358 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.867849180332E-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=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.69D-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 6 0.001368804 0.000656031 0.001671584 2 6 0.000559622 0.000325987 0.000485276 3 6 0.000841798 0.000377070 0.000550847 4 6 0.001758646 0.000887025 0.001410572 5 1 -0.000012921 0.000004730 -0.000013443 6 1 0.000088500 0.000054488 0.000061035 7 6 0.000073304 0.000046022 -0.000024956 8 6 0.000739446 0.000096835 0.000327870 9 1 0.000250253 0.000070816 0.000262635 10 6 0.000194140 -0.000184511 -0.000184624 11 6 -0.000098817 -0.000202185 -0.000346113 12 1 0.000086788 0.000006934 0.000039079 13 1 -0.000002398 -0.000035330 -0.000040160 14 1 -0.000042258 -0.000030393 -0.000061929 15 8 -0.003233739 -0.000405342 -0.001018025 16 8 -0.000463189 -0.000854540 -0.000396652 17 16 -0.002351084 -0.000951801 -0.002941930 18 1 0.000104136 0.000060393 0.000018089 19 1 0.000138969 0.000077772 0.000200843 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233739 RMS 0.000856591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008102913 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12575 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539397 -0.586166 1.684559 2 6 0 0.551006 -0.315454 0.930773 3 6 0 0.840396 1.037212 0.401236 4 6 0 0.042978 2.097294 0.644031 5 1 0 1.250325 -2.387528 0.947801 6 1 0 -1.174812 0.173102 2.119995 7 6 0 1.475156 -1.395415 0.556355 8 6 0 2.014017 1.187096 -0.470019 9 1 0 0.196935 3.067103 0.189955 10 6 0 2.827839 0.151853 -0.758185 11 6 0 2.552422 -1.174204 -0.224084 12 1 0 2.196861 2.184458 -0.871558 13 1 0 3.701699 0.265039 -1.396847 14 1 0 3.244403 -1.973803 -0.487402 15 8 0 -1.875278 1.114081 -0.487775 16 8 0 -1.795709 -1.408923 -1.152878 17 16 0 -2.075026 -0.286118 -0.337887 18 1 0 -0.818063 2.075904 1.299621 19 1 0 -0.771581 -1.581356 2.037450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352944 0.000000 3 C 2.487188 1.481168 0.000000 4 C 2.936464 2.482270 1.348554 0.000000 5 H 2.644016 2.186968 3.492222 4.654416 0.000000 6 H 1.081594 2.152065 2.786015 2.713668 3.716471 7 C 2.446661 1.469884 2.518860 3.775955 1.089984 8 C 3.782405 2.521959 1.469332 2.440197 3.920634 9 H 4.015271 3.480786 2.139893 1.081859 5.606867 10 C 4.224920 2.873138 2.465370 3.675106 3.442004 11 C 3.680768 2.465119 2.865731 4.213505 2.130945 12 H 4.658025 3.493822 2.185446 2.635113 5.010893 13 H 5.310980 3.960007 3.466469 4.572590 4.306126 14 H 4.578219 3.466371 3.954129 5.301235 2.491450 15 O 3.065038 3.153204 2.858519 2.434625 4.908313 16 O 3.210342 3.323303 3.917638 4.347782 3.827380 17 S 2.557044 2.916573 3.285908 3.336279 4.138463 18 H 2.704154 2.780106 2.153245 1.082426 4.931960 19 H 1.081130 2.139270 3.483182 4.017161 2.434204 6 7 8 9 10 6 H 0.000000 7 C 3.453628 0.000000 8 C 4.231428 2.830756 0.000000 9 H 3.739249 4.656411 2.696624 0.000000 10 C 4.930070 2.439632 1.347989 4.039717 0.000000 11 C 4.604586 1.348526 2.434358 4.869130 1.455865 12 H 4.935901 3.921133 1.090594 2.430140 2.131307 13 H 6.013068 3.395527 2.134823 4.759504 1.088270 14 H 5.562120 2.134056 3.391966 5.929301 2.182947 15 O 2.859468 4.314300 3.890020 2.927060 4.808150 16 O 3.687819 3.690558 4.660431 5.080220 4.895814 17 S 2.657527 3.825441 4.348344 4.084669 4.940299 18 H 2.102603 4.226269 3.455760 1.801126 4.607509 19 H 1.802091 2.697413 4.659536 5.095039 4.876003 11 12 13 14 15 11 C 0.000000 12 H 3.438932 0.000000 13 H 2.183491 2.494921 0.000000 14 H 1.089740 4.305351 2.459395 0.000000 15 O 4.991022 4.227920 5.714013 5.978809 0.000000 16 O 4.452414 5.378860 5.751796 5.115141 2.610410 17 S 4.713270 4.963625 5.898790 5.582737 1.422295 18 H 4.923926 3.716930 5.565826 6.008095 2.288579 19 H 4.040953 5.608504 5.934121 4.759938 3.854904 16 17 18 19 16 O 0.000000 17 S 1.415245 0.000000 18 H 4.372020 3.136964 0.000000 19 H 3.355110 3.003137 3.731233 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): 1.5790403 0.7757372 0.6660866 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 337.4459076983 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.909521662322E-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=6.67D-08 Max=5.32D-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 6 0.001238857 0.000659908 0.001478572 2 6 0.000557250 0.000329671 0.000470227 3 6 0.000833480 0.000358543 0.000535815 4 6 0.001597250 0.000781451 0.001251780 5 1 -0.000013456 0.000006341 -0.000012061 6 1 0.000085643 0.000058046 0.000061055 7 6 0.000068820 0.000058011 -0.000019137 8 6 0.000749415 0.000096513 0.000350709 9 1 0.000219378 0.000060392 0.000225686 10 6 0.000201276 -0.000176519 -0.000163954 11 6 -0.000113045 -0.000197572 -0.000352850 12 1 0.000089342 0.000007428 0.000044659 13 1 -0.000000235 -0.000033492 -0.000035938 14 1 -0.000045533 -0.000029904 -0.000063229 15 8 -0.003029810 -0.000393859 -0.000891099 16 8 -0.000438400 -0.000781180 -0.000405951 17 16 -0.002222378 -0.000936579 -0.002678472 18 1 0.000099220 0.000056345 0.000026983 19 1 0.000122927 0.000076455 0.000177205 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029810 RMS 0.000793645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007249977 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39148 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529566 -0.580853 1.695874 2 6 0 0.555184 -0.312905 0.934681 3 6 0 0.846837 1.040377 0.405522 4 6 0 0.055629 2.102975 0.653672 5 1 0 1.249032 -2.387016 0.946713 6 1 0 -1.167937 0.179464 2.124676 7 6 0 1.475817 -1.394990 0.556123 8 6 0 2.020182 1.187896 -0.467187 9 1 0 0.216904 3.075569 0.208430 10 6 0 2.829520 0.150531 -0.759455 11 6 0 2.551386 -1.175880 -0.226877 12 1 0 2.205525 2.185458 -0.867073 13 1 0 3.702086 0.261847 -1.400262 14 1 0 3.240211 -1.977018 -0.493645 15 8 0 -1.893080 1.111630 -0.492809 16 8 0 -1.798289 -1.413446 -1.155383 17 16 0 -2.081580 -0.288892 -0.345608 18 1 0 -0.810624 2.080004 1.302129 19 1 0 -0.761118 -1.574545 2.052986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351996 0.000000 3 C 2.487545 1.482041 0.000000 4 C 2.937954 2.482942 1.347852 0.000000 5 H 2.643270 2.187122 3.493088 4.655116 0.000000 6 H 1.081421 2.151200 2.784955 2.713091 3.717009 7 C 2.446101 1.470299 2.519783 3.776534 1.090003 8 C 3.782661 2.522669 1.469735 2.439911 3.920941 9 H 4.017354 3.481901 2.139549 1.081753 5.608046 10 C 4.224574 2.873583 2.465772 3.674703 3.442106 11 C 3.680122 2.465516 2.866568 4.213676 2.130796 12 H 4.658530 3.494534 2.185576 2.634677 5.011209 13 H 5.310658 3.960467 3.466902 4.572204 4.306070 14 H 4.577608 3.466809 3.954923 5.301344 2.491491 15 O 3.084478 3.171913 2.884306 2.468735 4.917888 16 O 3.229943 3.334426 3.931204 4.367483 3.827900 17 S 2.581014 2.931252 3.302541 3.359650 4.143090 18 H 2.704476 2.779652 2.152187 1.082321 4.931812 19 H 1.081004 2.138923 3.483888 4.018621 2.434061 6 7 8 9 10 6 H 0.000000 7 C 3.453795 0.000000 8 C 4.230697 2.831042 0.000000 9 H 3.738611 4.657430 2.696587 0.000000 10 C 4.929373 2.439651 1.347803 4.039606 0.000000 11 C 4.604360 1.348313 2.434617 4.869715 1.456147 12 H 4.935061 3.921425 1.090593 2.429736 2.131169 13 H 6.012412 3.395413 2.134712 4.759350 1.088300 14 H 5.562175 2.133977 3.392028 5.929750 2.183069 15 O 2.871585 4.328149 3.914090 2.966619 4.826776 16 O 3.700473 3.694505 4.671329 5.106099 4.900960 17 S 2.675146 3.832968 4.361208 4.112127 4.948057 18 H 2.101501 4.226100 3.455402 1.800873 4.606913 19 H 1.801996 2.697539 4.660256 5.097301 4.876310 11 12 13 14 15 11 C 0.000000 12 H 3.439196 0.000000 13 H 2.183575 2.494848 0.000000 14 H 1.089710 4.305373 2.459228 0.000000 15 O 5.005668 4.253439 5.731622 5.990863 0.000000 16 O 4.454014 5.391268 5.755059 5.112925 2.612279 17 S 4.718604 4.977309 5.904778 5.585082 1.420797 18 H 4.923592 3.716681 5.565354 6.007787 2.308953 19 H 4.040965 5.609398 5.934430 4.760037 3.870136 16 17 18 19 16 O 0.000000 17 S 1.414429 0.000000 18 H 4.383953 3.153099 0.000000 19 H 3.375694 3.024860 3.731215 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): 1.5713341 0.7714529 0.6631852 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 337.0382140148 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.947841720659E-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=5.69D-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=6.28D-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 6 0.001108570 0.000647074 0.001292127 2 6 0.000544284 0.000326730 0.000447027 3 6 0.000813048 0.000338215 0.000512550 4 6 0.001442532 0.000689238 0.001094872 5 1 -0.000013987 0.000007541 -0.000011105 6 1 0.000081519 0.000059449 0.000059501 7 6 0.000061694 0.000066282 -0.000016665 8 6 0.000748599 0.000094678 0.000364562 9 1 0.000191385 0.000051931 0.000190950 10 6 0.000206402 -0.000165684 -0.000139864 11 6 -0.000123267 -0.000189740 -0.000350794 12 1 0.000090434 0.000007393 0.000048733 13 1 0.000002019 -0.000031337 -0.000031171 14 1 -0.000047708 -0.000028567 -0.000062902 15 8 -0.002814984 -0.000385705 -0.000773467 16 8 -0.000409212 -0.000699519 -0.000412593 17 16 -0.002081704 -0.000913787 -0.002397337 18 1 0.000093546 0.000052611 0.000031934 19 1 0.000106829 0.000073198 0.000153641 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814984 RMS 0.000728659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006578429 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.65722 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520002 -0.575199 1.706664 2 6 0 0.559646 -0.310132 0.938695 3 6 0 0.853704 1.043609 0.409976 4 6 0 0.068089 2.108492 0.662854 5 1 0 1.247559 -2.386376 0.945592 6 1 0 -1.160648 0.186260 2.129626 7 6 0 1.476438 -1.394462 0.555895 8 6 0 2.026846 1.188775 -0.463979 9 1 0 0.236011 3.083452 0.225558 10 6 0 2.831422 0.149150 -0.760626 11 6 0 2.550203 -1.177618 -0.229899 12 1 0 2.215054 2.186609 -0.861836 13 1 0 3.702752 0.258573 -1.403483 14 1 0 3.235535 -1.980459 -0.500405 15 8 0 -1.911132 1.109054 -0.497581 16 8 0 -1.800913 -1.417845 -1.158158 17 16 0 -2.088282 -0.291874 -0.353119 18 1 0 -0.802659 2.084297 1.305076 19 1 0 -0.751215 -1.567433 2.067670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351176 0.000000 3 C 2.487772 1.482777 0.000000 4 C 2.938977 2.483437 1.347262 0.000000 5 H 2.642700 2.187249 3.493823 4.655634 0.000000 6 H 1.081270 2.150380 2.783857 2.712230 3.717506 7 C 2.445656 1.470651 2.520571 3.776979 1.090020 8 C 3.782821 2.523271 1.470079 2.439746 3.921210 9 H 4.018826 3.482775 2.139279 1.081654 5.608984 10 C 4.224244 2.873951 2.466117 3.674415 3.442193 11 C 3.679584 2.465859 2.867297 4.213836 2.130670 12 H 4.658896 3.495140 2.185687 2.634434 5.011490 13 H 5.310353 3.960851 3.467274 4.571950 4.306029 14 H 4.577113 3.467186 3.955616 5.301453 2.491531 15 O 3.103329 3.190880 2.910715 2.502558 4.927282 16 O 3.249307 3.346051 3.945224 4.386833 3.828446 17 S 2.604320 2.946292 3.319806 3.382882 4.147460 18 H 2.704457 2.779101 2.151226 1.082237 4.931484 19 H 1.080885 2.138632 3.484430 4.019601 2.434097 6 7 8 9 10 6 H 0.000000 7 C 3.453916 0.000000 8 C 4.229887 2.831291 0.000000 9 H 3.737627 4.658272 2.696730 0.000000 10 C 4.928646 2.439661 1.347651 4.039659 0.000000 11 C 4.604122 1.348134 2.434853 4.870281 1.456388 12 H 4.934127 3.921681 1.090589 2.429684 2.131054 13 H 6.011718 3.395315 2.134621 4.759413 1.088327 14 H 5.562208 2.133913 3.392094 5.930208 2.183175 15 O 2.883919 4.342008 3.938928 3.005229 4.845866 16 O 3.713841 3.698588 4.682745 5.130829 4.906326 17 S 2.693165 3.840473 4.374802 4.138844 4.956213 18 H 2.100139 4.225792 3.455085 1.800697 4.606350 19 H 1.801919 2.697744 4.660854 5.098895 4.876597 11 12 13 14 15 11 C 0.000000 12 H 3.439431 0.000000 13 H 2.183647 2.494784 0.000000 14 H 1.089683 4.305400 2.459087 0.000000 15 O 5.020361 4.280095 5.749754 6.002773 0.000000 16 O 4.455512 5.404432 5.758550 5.110283 2.614140 17 S 4.723903 4.992031 5.911204 5.587132 1.419454 18 H 4.923202 3.716527 5.564916 6.007413 2.330103 19 H 4.041057 5.610133 5.934731 4.760229 3.884521 16 17 18 19 16 O 0.000000 17 S 1.413676 0.000000 18 H 4.396479 3.169956 0.000000 19 H 3.395617 3.045492 3.730861 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): 1.5639365 0.7671268 0.6602142 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 336.6330508980 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.982844599872E-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=7.27D-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=1.10D-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=6.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.56D-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 6 0.000983889 0.000622161 0.001118770 2 6 0.000522316 0.000318536 0.000416917 3 6 0.000783031 0.000317160 0.000482779 4 6 0.001299570 0.000610814 0.000946546 5 1 -0.000014613 0.000008387 -0.000010690 6 1 0.000076585 0.000059151 0.000056887 7 6 0.000052139 0.000071377 -0.000017939 8 6 0.000738830 0.000091289 0.000370166 9 1 0.000166983 0.000045115 0.000159829 10 6 0.000210314 -0.000153083 -0.000113495 11 6 -0.000128924 -0.000179332 -0.000340866 12 1 0.000090209 0.000006838 0.000051338 13 1 0.000004327 -0.000029018 -0.000026114 14 1 -0.000048756 -0.000026558 -0.000061082 15 8 -0.002600120 -0.000379415 -0.000666891 16 8 -0.000377801 -0.000615882 -0.000416323 17 16 -0.001937104 -0.000885564 -0.002115003 18 1 0.000087520 0.000049332 0.000033767 19 1 0.000091606 0.000068693 0.000131404 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600120 RMS 0.000664755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006077730 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.92295 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510716 -0.569260 1.716915 2 6 0 0.564338 -0.307153 0.942762 3 6 0 0.860961 1.046914 0.414558 4 6 0 0.080406 2.113902 0.671547 5 1 0 1.245861 -2.385625 0.944371 6 1 0 -1.153015 0.193428 2.134790 7 6 0 1.476991 -1.393842 0.555631 8 6 0 2.034006 1.189728 -0.460411 9 1 0 0.254398 3.090855 0.241357 10 6 0 2.833569 0.147723 -0.761654 11 6 0 2.548887 -1.179404 -0.233107 12 1 0 2.225438 2.187890 -0.855886 13 1 0 3.703752 0.255234 -1.406428 14 1 0 3.230424 -1.984090 -0.507591 15 8 0 -1.929426 1.106319 -0.502093 16 8 0 -1.803567 -1.422075 -1.161222 17 16 0 -2.095125 -0.295070 -0.360361 18 1 0 -0.794240 2.088823 1.308300 19 1 0 -0.741906 -1.560095 2.081432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350465 0.000000 3 C 2.487900 1.483402 0.000000 4 C 2.939656 2.483799 1.346764 0.000000 5 H 2.642266 2.187355 3.494449 4.656014 0.000000 6 H 1.081138 2.149608 2.782756 2.711204 3.717959 7 C 2.445300 1.470951 2.521246 3.777320 1.090034 8 C 3.782908 2.523781 1.470375 2.439667 3.921446 9 H 4.019840 3.483460 2.139069 1.081561 5.609730 10 C 4.223932 2.874256 2.466414 3.674211 3.442265 11 C 3.679134 2.466155 2.867935 4.213983 2.130563 12 H 4.659154 3.495658 2.185784 2.634328 5.011740 13 H 5.310065 3.961172 3.467594 4.571789 4.305998 14 H 4.576712 3.467513 3.956222 5.301557 2.491568 15 O 3.121586 3.210042 2.937692 2.536154 4.936434 16 O 3.268398 3.358090 3.959633 4.405851 3.828964 17 S 2.626901 2.961591 3.337643 3.406011 4.151498 18 H 2.704211 2.778499 2.150358 1.082169 4.931039 19 H 1.080776 2.138389 3.484845 4.020227 2.434261 6 7 8 9 10 6 H 0.000000 7 C 3.453997 0.000000 8 C 4.229040 2.831509 0.000000 9 H 3.736440 4.658971 2.696992 0.000000 10 C 4.927913 2.439665 1.347525 4.039824 0.000000 11 C 4.603876 1.347981 2.435068 4.870822 1.456596 12 H 4.933150 3.921907 1.090584 2.429874 2.130958 13 H 6.011008 3.395230 2.134544 4.759620 1.088352 14 H 5.562220 2.133860 3.392162 5.930659 2.183270 15 O 2.896436 4.355831 3.964528 3.043055 4.865428 16 O 3.727836 3.702762 4.694637 5.154511 4.911919 17 S 2.711454 3.847902 4.389118 4.164950 4.964788 18 H 2.098649 4.225394 3.454806 1.800577 4.605819 19 H 1.801860 2.698002 4.661350 5.099984 4.876864 11 12 13 14 15 11 C 0.000000 12 H 3.439642 0.000000 13 H 2.183708 2.494728 0.000000 14 H 1.089657 4.305429 2.458967 0.000000 15 O 5.035093 4.307883 5.768436 6.014541 0.000000 16 O 4.456920 5.418299 5.762295 5.107265 2.615925 17 S 4.729173 5.007784 5.918113 5.588911 1.418251 18 H 4.922778 3.716446 5.564506 6.006996 2.351910 19 H 4.041205 5.610736 5.935020 4.760485 3.898022 16 17 18 19 16 O 0.000000 17 S 1.412984 0.000000 18 H 4.409499 3.187425 0.000000 19 H 3.414817 3.064938 3.730292 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): 1.5568638 0.7627689 0.6571743 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 336.2309308719 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.101467885989E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=1.99D-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=5.92D-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=7.17D-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 6 0.000868258 0.000589577 0.000961775 2 6 0.000493303 0.000306399 0.000381452 3 6 0.000745920 0.000296085 0.000448196 4 6 0.001170464 0.000544821 0.000810927 5 1 -0.000015395 0.000008944 -0.000010851 6 1 0.000071270 0.000057619 0.000053598 7 6 0.000040458 0.000073851 -0.000022815 8 6 0.000721782 0.000086511 0.000368452 9 1 0.000146202 0.000039574 0.000132899 10 6 0.000213682 -0.000139627 -0.000085827 11 6 -0.000129920 -0.000166990 -0.000324394 12 1 0.000088829 0.000005827 0.000052583 13 1 0.000006668 -0.000026656 -0.000020955 14 1 -0.000048721 -0.000024078 -0.000058020 15 8 -0.002392330 -0.000373745 -0.000571362 16 8 -0.000345953 -0.000534829 -0.000416664 17 16 -0.001793773 -0.000853332 -0.001843566 18 1 0.000081464 0.000046489 0.000033366 19 1 0.000077787 0.000063560 0.000111206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392330 RMS 0.000603921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005746546 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.18869 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501718 -0.563084 1.726616 2 6 0 0.569203 -0.303989 0.946821 3 6 0 0.868564 1.050292 0.419217 4 6 0 0.092627 2.119257 0.679732 5 1 0 1.243882 -2.384782 0.942969 6 1 0 -1.145093 0.200917 2.140123 7 6 0 1.477444 -1.393140 0.555287 8 6 0 2.041649 1.190745 -0.456510 9 1 0 0.272212 3.097875 0.255885 10 6 0 2.835990 0.146266 -0.762492 11 6 0 2.547463 -1.181224 -0.236450 12 1 0 2.236650 2.189277 -0.849280 13 1 0 3.705145 0.251845 -1.409010 14 1 0 3.224942 -1.987873 -0.515094 15 8 0 -1.947956 1.103401 -0.506345 16 8 0 -1.806239 -1.426102 -1.164584 17 16 0 -2.102100 -0.298483 -0.367285 18 1 0 -0.785429 2.093618 1.311662 19 1 0 -0.733206 -1.552591 2.094237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349846 0.000000 3 C 2.487960 1.483934 0.000000 4 C 2.940096 2.484066 1.346340 0.000000 5 H 2.641933 2.187443 3.494984 4.656292 0.000000 6 H 1.081025 2.148886 2.781684 2.710114 3.718362 7 C 2.445012 1.471206 2.521826 3.777583 1.090048 8 C 3.782945 2.524215 1.470631 2.439645 3.921654 9 H 4.020527 3.484002 2.138903 1.081476 5.610326 10 C 4.223640 2.874509 2.466671 3.674064 3.442327 11 C 3.678754 2.466411 2.868495 4.214117 2.130471 12 H 4.659334 3.496102 2.185871 2.634316 5.011962 13 H 5.309798 3.961441 3.467870 4.571691 4.305975 14 H 4.576383 3.467796 3.956754 5.301653 2.491602 15 O 3.139250 3.229323 2.965176 2.569576 4.945277 16 O 3.287189 3.370444 3.974358 4.424564 3.829372 17 S 2.648709 2.977040 3.355983 3.429072 4.155118 18 H 2.703839 2.777887 2.149577 1.082116 4.930528 19 H 1.080674 2.138187 3.485163 4.020608 2.434510 6 7 8 9 10 6 H 0.000000 7 C 3.454044 0.000000 8 C 4.228190 2.831699 0.000000 9 H 3.735167 4.659553 2.697324 0.000000 10 C 4.927188 2.439664 1.347419 4.040055 0.000000 11 C 4.603627 1.347849 2.435264 4.871329 1.456776 12 H 4.932169 3.922105 1.090578 2.430217 2.130876 13 H 6.010303 3.395156 2.134480 4.759914 1.088376 14 H 5.562210 2.133817 3.392231 5.931092 2.183355 15 O 2.909100 4.369570 3.990872 3.080271 4.885475 16 O 3.742378 3.706969 4.706963 5.177264 4.917755 17 S 2.729901 3.855197 4.404136 4.190578 4.973804 18 H 2.097147 4.224947 3.454560 1.800500 4.605320 19 H 1.801818 2.698289 4.661762 5.100710 4.877108 11 12 13 14 15 11 C 0.000000 12 H 3.439831 0.000000 13 H 2.183760 2.494677 0.000000 14 H 1.089635 4.305460 2.458866 0.000000 15 O 5.049866 4.336780 5.787703 6.026187 0.000000 16 O 4.458265 5.432802 5.766334 5.103941 2.617585 17 S 4.734425 5.024541 5.925549 5.590461 1.417173 18 H 4.922338 3.716421 5.564120 6.006554 2.374268 19 H 4.041387 5.611231 5.935291 4.760779 3.910619 16 17 18 19 16 O 0.000000 17 S 1.412353 0.000000 18 H 4.422927 3.205407 0.000000 19 H 3.433266 3.083140 3.729611 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): 1.5501325 0.7583887 0.6540665 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 335.8323686751 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.104355674256E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=2.00D-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=5.09D-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 6 0.000763375 0.000553016 0.000822189 2 6 0.000459307 0.000291530 0.000342413 3 6 0.000704067 0.000275426 0.000410443 4 6 0.001055400 0.000489173 0.000690038 5 1 -0.000016333 0.000009286 -0.000011540 6 1 0.000065899 0.000055266 0.000049921 7 6 0.000027179 0.000074215 -0.000030693 8 6 0.000698986 0.000080679 0.000360583 9 1 0.000128717 0.000034981 0.000110178 10 6 0.000216932 -0.000126076 -0.000057786 11 6 -0.000126621 -0.000153360 -0.000303003 12 1 0.000086483 0.000004466 0.000052652 13 1 0.000009038 -0.000024340 -0.000015829 14 1 -0.000047704 -0.000021324 -0.000054015 15 8 -0.002195922 -0.000367766 -0.000486016 16 8 -0.000315016 -0.000459414 -0.000413214 17 16 -0.001654951 -0.000818013 -0.001591186 18 1 0.000075584 0.000043967 0.000031521 19 1 0.000065580 0.000058289 0.000093343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195922 RMS 0.000547302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005576426 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.45442 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493014 -0.556709 1.735763 2 6 0 0.574181 -0.300660 0.950805 3 6 0 0.876468 1.053740 0.423898 4 6 0 0.104788 2.124597 0.687407 5 1 0 1.241560 -2.383866 0.941295 6 1 0 -1.136931 0.208684 2.145581 7 6 0 1.477762 -1.392367 0.554812 8 6 0 2.049758 1.191813 -0.452310 9 1 0 0.289594 3.104595 0.269229 10 6 0 2.838720 0.144792 -0.763091 11 6 0 2.545965 -1.183060 -0.239873 12 1 0 2.248647 2.190741 -0.842093 13 1 0 3.706997 0.248426 -1.411137 14 1 0 3.219169 -1.991769 -0.522793 15 8 0 -1.966717 1.100286 -0.510323 16 8 0 -1.808921 -1.429906 -1.168243 17 16 0 -2.109194 -0.302113 -0.373855 18 1 0 -0.776275 2.098706 1.315052 19 1 0 -0.725112 -1.544966 2.106080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349306 0.000000 3 C 2.487975 1.484388 0.000000 4 C 2.940378 2.484266 1.345980 0.000000 5 H 2.641672 2.187518 3.495444 4.656496 0.000000 6 H 1.080928 2.148214 2.780663 2.709034 3.718715 7 C 2.444775 1.471426 2.522327 3.777787 1.090060 8 C 3.782946 2.524586 1.470854 2.439661 3.921836 9 H 4.020988 3.484436 2.138773 1.081398 5.610804 10 C 4.223367 2.874718 2.466894 3.673956 3.442377 11 C 3.678430 2.466633 2.868987 4.214236 2.130391 12 H 4.659456 3.496483 2.185950 2.634364 5.012158 13 H 5.309550 3.961667 3.468109 4.571632 4.305958 14 H 4.576110 3.468041 3.957221 5.301738 2.491633 15 O 3.156316 3.248646 2.993098 2.602865 4.953741 16 O 3.305652 3.383007 3.989327 4.442996 3.829573 17 S 2.669709 2.992529 3.374748 3.452089 4.158230 18 H 2.703417 2.777294 2.148875 1.082073 4.929990 19 H 1.080581 2.138018 3.485408 4.020828 2.434805 6 7 8 9 10 6 H 0.000000 7 C 3.454060 0.000000 8 C 4.227359 2.831865 0.000000 9 H 3.733895 4.660039 2.697689 0.000000 10 C 4.926485 2.439658 1.347331 4.040317 0.000000 11 C 4.603375 1.347736 2.435441 4.871794 1.456933 12 H 4.931215 3.922279 1.090571 2.430649 2.130806 13 H 6.009614 3.395092 2.134426 4.760250 1.088398 14 H 5.562178 2.133780 3.392298 5.931495 2.183432 15 O 2.921869 4.383179 4.017936 3.117033 4.906025 16 O 3.757389 3.711147 4.719680 5.199211 4.923859 17 S 2.748412 3.862296 4.419825 4.215851 4.983280 18 H 2.095718 4.224480 3.454342 1.800454 4.604850 19 H 1.801789 2.698587 4.662105 5.101183 4.877327 11 12 13 14 15 11 C 0.000000 12 H 3.440000 0.000000 13 H 2.183805 2.494631 0.000000 14 H 1.089614 4.305491 2.458780 0.000000 15 O 5.064692 4.366744 5.807595 6.037745 0.000000 16 O 4.459578 5.447873 5.770715 5.100391 2.619089 17 S 4.739676 5.042256 5.933560 5.591831 1.416208 18 H 4.921895 3.716436 5.563755 6.006099 2.397079 19 H 4.041586 5.611637 5.935542 4.761088 3.922308 16 17 18 19 16 O 0.000000 17 S 1.411784 0.000000 18 H 4.436690 3.223819 0.000000 19 H 3.450952 3.100072 3.728899 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): 1.5437589 0.7539956 0.6508928 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 335.4378953723 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.106972022637E-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=2.21D-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 6 0.000669672 0.000515207 0.000699636 2 6 0.000422405 0.000274911 0.000301645 3 6 0.000659524 0.000255461 0.000371152 4 6 0.000953443 0.000441757 0.000584274 5 1 -0.000017374 0.000009500 -0.000012648 6 1 0.000060692 0.000052424 0.000046054 7 6 0.000012933 0.000072974 -0.000040677 8 6 0.000671871 0.000074194 0.000347888 9 1 0.000114035 0.000031077 0.000091341 10 6 0.000220224 -0.000113035 -0.000030232 11 6 -0.000119676 -0.000139055 -0.000278395 12 1 0.000083363 0.000002891 0.000051749 13 1 0.000011380 -0.000022144 -0.000010876 14 1 -0.000045862 -0.000018481 -0.000049418 15 8 -0.002013118 -0.000360954 -0.000409740 16 8 -0.000285939 -0.000391269 -0.000405787 17 16 -0.001522588 -0.000780314 -0.001362681 18 1 0.000070007 0.000041649 0.000028857 19 1 0.000055009 0.000053210 0.000077855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013118 RMS 0.000495433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005557204 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.72016 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484607 -0.550165 1.744354 2 6 0 0.579214 -0.297186 0.954647 3 6 0 0.884628 1.057253 0.428545 4 6 0 0.116922 2.129952 0.694573 5 1 0 1.238834 -2.382895 0.939257 6 1 0 -1.128571 0.216699 2.151120 7 6 0 1.477912 -1.391534 0.554157 8 6 0 2.058309 1.192921 -0.447846 9 1 0 0.306664 3.111086 0.281487 10 6 0 2.841790 0.143312 -0.763405 11 6 0 2.544428 -1.184897 -0.243321 12 1 0 2.261376 2.192252 -0.834406 13 1 0 3.709376 0.244991 -1.412720 14 1 0 3.213190 -1.995737 -0.530571 15 8 0 -1.985698 1.096964 -0.514010 16 8 0 -1.811608 -1.433475 -1.172189 17 16 0 -2.116394 -0.305953 -0.380047 18 1 0 -0.766820 2.104095 1.318383 19 1 0 -0.717615 -1.537248 2.116973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348833 0.000000 3 C 2.487961 1.484778 0.000000 4 C 2.940561 2.484422 1.345670 0.000000 5 H 2.641464 2.187583 3.495841 4.656645 0.000000 6 H 1.080846 2.147593 2.779706 2.708010 3.719020 7 C 2.444576 1.471614 2.522761 3.777946 1.090071 8 C 3.782923 2.524901 1.471052 2.439700 3.921995 9 H 4.021299 3.484788 2.138668 1.081326 5.611188 10 C 4.223113 2.874890 2.467087 3.673874 3.442419 11 C 3.678150 2.466825 2.869420 4.214339 2.130320 12 H 4.659536 3.496810 2.186024 2.634453 5.012328 13 H 5.309321 3.961856 3.468318 4.571596 4.305944 14 H 4.575878 3.468252 3.957631 5.301807 2.491659 15 O 3.172777 3.267932 3.021384 2.636048 4.961755 16 O 3.323761 3.395675 4.004468 4.461170 3.829465 17 S 2.689878 3.007954 3.393860 3.475074 4.160746 18 H 2.702997 2.776736 2.148248 1.082038 4.929449 19 H 1.080495 2.137877 3.485599 4.020948 2.435123 6 7 8 9 10 6 H 0.000000 7 C 3.454050 0.000000 8 C 4.226563 2.832009 0.000000 9 H 3.732681 4.660446 2.698063 0.000000 10 C 4.925811 2.439649 1.347256 4.040588 0.000000 11 C 4.603123 1.347637 2.435602 4.872215 1.457069 12 H 4.930306 3.922428 1.090563 2.431126 2.130745 13 H 6.008951 3.395034 2.134380 4.760598 1.088418 14 H 5.562124 2.133748 3.392363 5.931860 2.183501 15 O 2.934698 4.396613 4.045686 3.153478 4.927098 16 O 3.772797 3.715235 4.732746 5.220468 4.930261 17 S 2.766906 3.869142 4.436143 4.240872 4.993235 18 H 2.094417 4.224014 3.454151 1.800430 4.604409 19 H 1.801771 2.698882 4.662389 5.101486 4.877522 11 12 13 14 15 11 C 0.000000 12 H 3.440150 0.000000 13 H 2.183845 2.494589 0.000000 14 H 1.089594 4.305521 2.458709 0.000000 15 O 5.079587 4.397720 5.828156 6.049257 0.000000 16 O 4.460901 5.463441 5.775497 5.096705 2.620425 17 S 4.744945 5.060863 5.942184 5.593075 1.415346 18 H 4.921458 3.716482 5.563409 6.005641 2.420256 19 H 4.041789 5.611968 5.935769 4.761399 3.933088 16 17 18 19 16 O 0.000000 17 S 1.411272 0.000000 18 H 4.450723 3.242583 0.000000 19 H 3.467878 3.115731 3.728210 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): 1.5377590 0.7495983 0.6476556 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 335.0480555376 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.109341853405E-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 6 0.000586816 0.000477928 0.000592953 2 6 0.000384416 0.000257394 0.000260860 3 6 0.000614020 0.000236355 0.000331786 4 6 0.000863131 0.000400708 0.000492892 5 1 -0.000018439 0.000009662 -0.000014037 6 1 0.000055785 0.000049318 0.000042126 7 6 -0.000001497 0.000070596 -0.000051710 8 6 0.000641724 0.000067466 0.000331794 9 1 0.000101654 0.000027679 0.000075890 10 6 0.000223431 -0.000100953 -0.000004000 11 6 -0.000109956 -0.000124615 -0.000252212 12 1 0.000079671 0.000001227 0.000050127 13 1 0.000013631 -0.000020118 -0.000006201 14 1 -0.000043380 -0.000015692 -0.000044547 15 8 -0.001844648 -0.000353082 -0.000341475 16 8 -0.000259263 -0.000331082 -0.000394556 17 16 -0.001397833 -0.000740730 -0.001160083 18 1 0.000064771 0.000039433 0.000025797 19 1 0.000045964 0.000048506 0.000064597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844648 RMS 0.000448423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668271 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 3.98589 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476498 -0.543474 1.752390 2 6 0 0.584250 -0.293588 0.958285 3 6 0 0.893001 1.060820 0.433107 4 6 0 0.129046 2.135338 0.701242 5 1 0 1.235649 -2.381885 0.936769 6 1 0 -1.120047 0.224937 2.156700 7 6 0 1.477866 -1.390651 0.553277 8 6 0 2.067276 1.194054 -0.443155 9 1 0 0.323518 3.117402 0.292762 10 6 0 2.845232 0.141838 -0.763392 11 6 0 2.542888 -1.186720 -0.246744 12 1 0 2.274779 2.193782 -0.826296 13 1 0 3.712341 0.241557 -1.413679 14 1 0 3.207086 -1.999741 -0.538317 15 8 0 -2.004890 1.093437 -0.517382 16 8 0 -1.814297 -1.436804 -1.176403 17 16 0 -2.123684 -0.309993 -0.385849 18 1 0 -0.757106 2.109783 1.321586 19 1 0 -0.710698 -1.529457 2.126942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348418 0.000000 3 C 2.487930 1.485114 0.000000 4 C 2.940685 2.484545 1.345404 0.000000 5 H 2.641295 2.187639 3.496184 4.656752 0.000000 6 H 1.080776 2.147020 2.778819 2.707069 3.719281 7 C 2.444406 1.471777 2.523137 3.778069 1.090082 8 C 3.782884 2.525170 1.471227 2.439753 3.922134 9 H 4.021511 3.485076 2.138583 1.081261 5.611495 10 C 4.222878 2.875032 2.467255 3.673807 3.442452 11 C 3.677906 2.466991 2.869802 4.214425 2.130257 12 H 4.659583 3.497089 2.186095 2.634570 5.012476 13 H 5.309109 3.962014 3.468500 4.571575 4.305932 14 H 4.575679 3.468435 3.957991 5.301859 2.491681 15 O 3.188624 3.287108 3.049962 2.669136 4.969256 16 O 3.341492 3.408352 4.019715 4.479099 3.828948 17 S 2.709207 3.023222 3.413240 3.498028 4.162592 18 H 2.702611 2.776223 2.147689 1.082010 4.928918 19 H 1.080417 2.137760 3.485751 4.021009 2.435449 6 7 8 9 10 6 H 0.000000 7 C 3.454018 0.000000 8 C 4.225810 2.832134 0.000000 9 H 3.731554 4.660786 2.698432 0.000000 10 C 4.925168 2.439636 1.347192 4.040852 0.000000 11 C 4.602870 1.347551 2.435748 4.872590 1.457189 12 H 4.929448 3.922557 1.090555 2.431622 2.130692 13 H 6.008316 3.394981 2.134340 4.760940 1.088437 14 H 5.562049 2.133722 3.392425 5.932184 2.183565 15 O 2.947534 4.409830 4.074086 3.189710 4.948712 16 O 3.788528 3.719175 4.746123 5.241134 4.936993 17 S 2.785318 3.875687 4.453043 4.265717 5.003680 18 H 2.093272 4.223557 3.453984 1.800423 4.603996 19 H 1.801763 2.699167 4.662623 5.101678 4.877693 11 12 13 14 15 11 C 0.000000 12 H 3.440284 0.000000 13 H 2.183880 2.494551 0.000000 14 H 1.089576 4.305550 2.458649 0.000000 15 O 5.094571 4.429645 5.849426 6.060766 0.000000 16 O 4.462272 5.479441 5.780738 5.092969 2.621594 17 S 4.750253 5.080291 5.951457 5.594248 1.414576 18 H 4.921031 3.716555 5.563084 6.005185 2.443713 19 H 4.041989 5.612236 5.935972 4.761701 3.942963 16 17 18 19 16 O 0.000000 17 S 1.410815 0.000000 18 H 4.464962 3.261624 0.000000 19 H 3.484049 3.130135 3.727576 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): 1.5321474 0.7452047 0.6443581 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 334.6633962694 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.111489383997E-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 6 0.000514015 0.000442161 0.000500586 2 6 0.000346848 0.000239619 0.000221516 3 6 0.000568904 0.000218229 0.000293593 4 6 0.000782826 0.000364567 0.000414452 5 1 -0.000019413 0.000009850 -0.000015543 6 1 0.000051237 0.000046093 0.000038228 7 6 -0.000015333 0.000067508 -0.000062789 8 6 0.000609734 0.000060839 0.000313692 9 1 0.000091108 0.000024659 0.000063270 10 6 0.000226246 -0.000090116 0.000020183 11 6 -0.000098417 -0.000110490 -0.000225860 12 1 0.000075602 -0.000000418 0.000048030 13 1 0.000015700 -0.000018294 -0.000001899 14 1 -0.000040459 -0.000013057 -0.000039679 15 8 -0.001690203 -0.000344131 -0.000280365 16 8 -0.000235231 -0.000278727 -0.000379931 17 16 -0.001281316 -0.000699795 -0.000983404 18 1 0.000059866 0.000037252 0.000022583 19 1 0.000038287 0.000044250 0.000053338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690203 RMS 0.000406108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005888277 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.25162 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468686 -0.536656 1.759873 2 6 0 0.589245 -0.289886 0.961668 3 6 0 0.901546 1.064433 0.437539 4 6 0 0.141171 2.140762 0.707421 5 1 0 1.231964 -2.380848 0.933763 6 1 0 -1.111392 0.233376 2.162277 7 6 0 1.477604 -1.389725 0.552136 8 6 0 2.076634 1.195203 -0.438269 9 1 0 0.340226 3.123582 0.303146 10 6 0 2.849070 0.140376 -0.763015 11 6 0 2.541382 -1.188516 -0.250099 12 1 0 2.288799 2.195307 -0.817832 13 1 0 3.715944 0.238135 -1.413945 14 1 0 3.200935 -2.003751 -0.545941 15 8 0 -2.024280 1.089707 -0.520412 16 8 0 -1.816988 -1.439898 -1.180857 17 16 0 -2.131050 -0.314218 -0.391261 18 1 0 -0.747174 2.115752 1.324603 19 1 0 -0.704343 -1.521607 2.136017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348052 0.000000 3 C 2.487889 1.485404 0.000000 4 C 2.940774 2.484645 1.345173 0.000000 5 H 2.641157 2.187690 3.496481 4.656825 0.000000 6 H 1.080717 2.146493 2.778002 2.706223 3.719507 7 C 2.444258 1.471919 2.523464 3.778162 1.090093 8 C 3.782832 2.525399 1.471384 2.439817 3.922254 9 H 4.021658 3.485315 2.138512 1.081201 5.611739 10 C 4.222659 2.875147 2.467400 3.673751 3.442479 11 C 3.677691 2.467134 2.870137 4.214493 2.130202 12 H 4.659604 3.497326 2.186162 2.634707 5.012602 13 H 5.308912 3.962144 3.468660 4.571563 4.305921 14 H 4.575506 3.468593 3.958305 5.301892 2.491701 15 O 3.203846 3.306108 3.078760 2.702122 4.976192 16 O 3.358818 3.420951 4.035010 4.496789 3.827938 17 S 2.727693 3.038258 3.432816 3.520940 4.163712 18 H 2.702274 2.775758 2.147192 1.081987 4.928403 19 H 1.080345 2.137663 3.485873 4.021035 2.435773 6 7 8 9 10 6 H 0.000000 7 C 3.453970 0.000000 8 C 4.225099 2.832242 0.000000 9 H 3.730529 4.661069 2.698787 0.000000 10 C 4.924555 2.439622 1.347137 4.041103 0.000000 11 C 4.602617 1.347475 2.435881 4.872920 1.457296 12 H 4.928643 3.922666 1.090546 2.432123 2.130646 13 H 6.007708 3.394933 2.134306 4.761269 1.088456 14 H 5.561955 2.133698 3.392484 5.932465 2.183623 15 O 2.960319 4.422796 4.103092 3.225799 4.970878 16 O 3.804506 3.722918 4.759778 5.261291 4.944083 17 S 2.803590 3.881893 4.470477 4.290440 5.014624 18 H 2.092293 4.223117 3.453842 1.800426 4.603611 19 H 1.801761 2.699438 4.662814 5.101795 4.877840 11 12 13 14 15 11 C 0.000000 12 H 3.440404 0.000000 13 H 2.183911 2.494517 0.000000 14 H 1.089560 4.305578 2.458600 0.000000 15 O 5.109660 4.462450 5.871435 6.072314 0.000000 16 O 4.463731 5.495816 5.786490 5.089263 2.622605 17 S 4.755621 5.100465 5.961402 5.595400 1.413890 18 H 4.920617 3.716651 5.562780 6.004732 2.467356 19 H 4.042181 5.612448 5.936148 4.761990 3.951937 16 17 18 19 16 O 0.000000 17 S 1.410409 0.000000 18 H 4.479340 3.280862 0.000000 19 H 3.499473 3.143312 3.727010 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): 1.5269366 0.7408221 0.6410043 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 334.2844505897 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.113437266601E-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=1.96D-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 6 0.000450261 0.000408341 0.000420883 2 6 0.000310852 0.000222072 0.000184723 3 6 0.000525182 0.000201124 0.000257528 4 6 0.000710914 0.000332245 0.000347189 5 1 -0.000020197 0.000010120 -0.000017032 6 1 0.000047064 0.000042830 0.000034422 7 6 -0.000027869 0.000064059 -0.000073081 8 6 0.000576926 0.000054554 0.000294813 9 1 0.000082006 0.000021930 0.000052946 10 6 0.000228272 -0.000080628 0.000041748 11 6 -0.000085988 -0.000097020 -0.000200430 12 1 0.000071327 -0.000001975 0.000045679 13 1 0.000017501 -0.000016683 0.000001971 14 1 -0.000037287 -0.000010637 -0.000035016 15 8 -0.001548851 -0.000334220 -0.000225738 16 8 -0.000213854 -0.000233620 -0.000362537 17 16 -0.001173318 -0.000658007 -0.000831235 18 1 0.000055258 0.000035073 0.000019348 19 1 0.000031800 0.000040443 0.000043819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548851 RMS 0.000368153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006209188 at pt 95 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.51736 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461169 -0.529729 1.766807 2 6 0 0.594165 -0.286095 0.964755 3 6 0 0.910227 1.068082 0.441803 4 6 0 0.153292 2.146225 0.713116 5 1 0 1.227754 -2.379791 0.930190 6 1 0 -1.102637 0.241996 2.167809 7 6 0 1.477113 -1.388762 0.550707 8 6 0 2.086356 1.196358 -0.433213 9 1 0 0.356832 3.129652 0.312717 10 6 0 2.853324 0.138934 -0.762251 11 6 0 2.539938 -1.190275 -0.253354 12 1 0 2.303385 2.196810 -0.809065 13 1 0 3.720221 0.234734 -1.413470 14 1 0 3.194803 -2.007740 -0.553373 15 8 0 -2.043847 1.085782 -0.523072 16 8 0 -1.819684 -1.442763 -1.185523 17 16 0 -2.138476 -0.318613 -0.396288 18 1 0 -0.737076 2.121976 1.327373 19 1 0 -0.698529 -1.513708 2.144231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347729 0.000000 3 C 2.487843 1.485655 0.000000 4 C 2.940843 2.484728 1.344973 0.000000 5 H 2.641044 2.187736 3.496738 4.656867 0.000000 6 H 1.080669 2.146010 2.777253 2.705471 3.719703 7 C 2.444130 1.472041 2.523748 3.778229 1.090103 8 C 3.782769 2.525592 1.471526 2.439888 3.922359 9 H 4.021762 3.485514 2.138452 1.081146 5.611928 10 C 4.222452 2.875238 2.467527 3.673703 3.442500 11 C 3.677500 2.467258 2.870432 4.214543 2.130152 12 H 4.659602 3.497526 2.186227 2.634862 5.012710 13 H 5.308727 3.962252 3.468800 4.571558 4.305911 14 H 4.575355 3.468729 3.958578 5.301906 2.491718 15 O 3.218430 3.324873 3.107707 2.734980 4.982523 16 O 3.375715 3.433401 4.050303 4.514233 3.826375 17 S 2.745344 3.053003 3.452523 3.543784 4.164073 18 H 2.701993 2.775339 2.146749 1.081968 4.927902 19 H 1.080279 2.137582 3.485971 4.021044 2.436096 6 7 8 9 10 6 H 0.000000 7 C 3.453911 0.000000 8 C 4.224429 2.832335 0.000000 9 H 3.729607 4.661301 2.699127 0.000000 10 C 4.923972 2.439605 1.347090 4.041338 0.000000 11 C 4.602367 1.347408 2.436001 4.873208 1.457390 12 H 4.927886 3.922758 1.090537 2.432623 2.130605 13 H 6.007126 3.394888 2.134277 4.761580 1.088473 14 H 5.561846 2.133678 3.392541 5.932704 2.183677 15 O 2.972993 4.435485 4.132660 3.261780 4.993596 16 O 3.820656 3.726430 4.773686 5.280997 4.951558 17 S 2.821674 3.887737 4.488397 4.315065 5.026067 18 H 2.091480 4.222692 3.453723 1.800437 4.603255 19 H 1.801765 2.699694 4.662967 5.101864 4.877963 11 12 13 14 15 11 C 0.000000 12 H 3.440511 0.000000 13 H 2.183939 2.494488 0.000000 14 H 1.089544 4.305605 2.458560 0.000000 15 O 5.124867 4.496065 5.894197 6.083933 0.000000 16 O 4.465310 5.512523 5.792798 5.085656 2.623477 17 S 4.761069 5.121315 5.972033 5.596578 1.413278 18 H 4.920216 3.716770 5.562499 6.004284 2.491083 19 H 4.042362 5.612610 5.936298 4.762265 3.960017 16 17 18 19 16 O 0.000000 17 S 1.410047 0.000000 18 H 4.493780 3.300213 0.000000 19 H 3.514155 3.155303 3.726519 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): 1.5221367 0.7364565 0.6375986 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 333.9117201588 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.115206120950E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=2.02D-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 6 0.000394518 0.000376569 0.000352264 2 6 0.000277206 0.000205086 0.000151219 3 6 0.000483519 0.000185046 0.000224210 4 6 0.000645962 0.000302948 0.000289326 5 1 -0.000020711 0.000010503 -0.000018387 6 1 0.000043248 0.000039577 0.000030753 7 6 -0.000038567 0.000060510 -0.000082011 8 6 0.000544132 0.000048748 0.000276114 9 1 0.000074024 0.000019436 0.000044442 10 6 0.000229161 -0.000072471 0.000060379 11 6 -0.000073450 -0.000084420 -0.000176668 12 1 0.000066989 -0.000003407 0.000043265 13 1 0.000018955 -0.000015287 0.000005366 14 1 -0.000034037 -0.000008453 -0.000030701 15 8 -0.001419324 -0.000323507 -0.000177060 16 8 -0.000194997 -0.000194937 -0.000343109 17 16 -0.001073857 -0.000615867 -0.000701313 18 1 0.000050896 0.000032879 0.000016128 19 1 0.000026334 0.000037047 0.000035784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419324 RMS 0.000334143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006622285 at pt 95 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 4.78309 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453942 -0.522710 1.773196 2 6 0 0.598984 -0.282233 0.967517 3 6 0 0.919014 1.071757 0.445874 4 6 0 0.165397 2.151718 0.718326 5 1 0 1.223014 -2.378716 0.926022 6 1 0 -1.093812 0.250774 2.173254 7 6 0 1.476390 -1.387766 0.548975 8 6 0 2.096423 1.197512 -0.428001 9 1 0 0.373360 3.135626 0.321534 10 6 0 2.858002 0.137515 -0.761082 11 6 0 2.538582 -1.191990 -0.256487 12 1 0 2.318494 2.198276 -0.800028 13 1 0 3.725193 0.231360 -1.412223 14 1 0 3.188743 -2.011687 -0.560565 15 8 0 -2.063568 1.081673 -0.525335 16 8 0 -1.822390 -1.445407 -1.190369 17 16 0 -2.145954 -0.323158 -0.400945 18 1 0 -0.726871 2.128421 1.329830 19 1 0 -0.693235 -1.505772 2.151616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347443 0.000000 3 C 2.487793 1.485873 0.000000 4 C 2.940901 2.484796 1.344799 0.000000 5 H 2.640955 2.187779 3.496959 4.656880 0.000000 6 H 1.080629 2.145567 2.776567 2.704813 3.719878 7 C 2.444017 1.472149 2.523995 3.778271 1.090113 8 C 3.782696 2.525755 1.471654 2.439966 3.922451 9 H 4.021838 3.485680 2.138400 1.081096 5.612067 10 C 4.222255 2.875310 2.467637 3.673661 3.442517 11 C 3.677329 2.467363 2.870691 4.214576 2.130109 12 H 4.659577 3.497693 2.186290 2.635032 5.012802 13 H 5.308548 3.962338 3.468924 4.571560 4.305901 14 H 4.575221 3.468847 3.958815 5.301898 2.491734 15 O 3.232365 3.343356 3.136740 2.767666 4.988221 16 O 3.392158 3.445650 4.065551 4.531415 3.824221 17 S 2.762175 3.067417 3.472307 3.566528 4.163665 18 H 2.701770 2.774962 2.146358 1.081953 4.927413 19 H 1.080219 2.137515 3.486052 4.021045 2.436417 6 7 8 9 10 6 H 0.000000 7 C 3.453844 0.000000 8 C 4.223795 2.832416 0.000000 9 H 3.728785 4.661489 2.699451 0.000000 10 C 4.923413 2.439587 1.347049 4.041556 0.000000 11 C 4.602119 1.347349 2.436112 4.873454 1.457474 12 H 4.927171 3.922837 1.090528 2.433120 2.130569 13 H 6.006566 3.394846 2.134252 4.761875 1.088490 14 H 5.561725 2.133661 3.392594 5.932901 2.183727 15 O 2.985498 4.447873 4.162741 3.297655 5.016858 16 O 3.836902 3.729691 4.787830 5.300286 4.959436 17 S 2.839525 3.893214 4.506765 4.339598 5.038005 18 H 2.090829 4.222281 3.453628 1.800453 4.602927 19 H 1.801772 2.699936 4.663084 5.101902 4.878062 11 12 13 14 15 11 C 0.000000 12 H 3.440608 0.000000 13 H 2.183964 2.494462 0.000000 14 H 1.089530 4.305632 2.458528 0.000000 15 O 5.140195 4.530422 5.917715 6.095645 0.000000 16 O 4.467039 5.529531 5.799693 5.082203 2.624227 17 S 4.766614 5.142781 5.983355 5.597821 1.412731 18 H 4.919828 3.716910 5.562244 6.003842 2.514772 19 H 4.042531 5.612726 5.936420 4.762524 3.967209 16 17 18 19 16 O 0.000000 17 S 1.409726 0.000000 18 H 4.508194 3.319581 0.000000 19 H 3.528102 3.166154 3.726100 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): 1.5177551 0.7321132 0.6341457 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 333.5456596943 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000524 0.000275 0.000247 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.116814343102E-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=1.55D-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 6 0.000345791 0.000346780 0.000293292 2 6 0.000246383 0.000188846 0.000121372 3 6 0.000444296 0.000169950 0.000193953 4 6 0.000586736 0.000276105 0.000239194 5 1 -0.000020909 0.000011008 -0.000019543 6 1 0.000039758 0.000036371 0.000027263 7 6 -0.000047119 0.000057041 -0.000089238 8 6 0.000511971 0.000043478 0.000258267 9 1 0.000066919 0.000017137 0.000037369 10 6 0.000228676 -0.000065532 0.000075985 11 6 -0.000061392 -0.000072794 -0.000155022 12 1 0.000062690 -0.000004715 0.000040922 13 1 0.000020017 -0.000014087 0.000008285 14 1 -0.000030840 -0.000006499 -0.000026805 15 8 -0.001300263 -0.000312154 -0.000133857 16 8 -0.000178443 -0.000161768 -0.000322379 17 16 -0.000982751 -0.000573849 -0.000591003 18 1 0.000046742 0.000030671 0.000012937 19 1 0.000021738 0.000034012 0.000029010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300263 RMS 0.000303634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007141774 at pt 95 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.04883 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447001 -0.515618 1.779047 2 6 0 0.603687 -0.278312 0.969939 3 6 0 0.927881 1.075448 0.449734 4 6 0 0.177463 2.157229 0.723040 5 1 0 1.217755 -2.377622 0.921249 6 1 0 -1.084947 0.259684 2.178573 7 6 0 1.475442 -1.386738 0.546935 8 6 0 2.106818 1.198660 -0.422638 9 1 0 0.389810 3.141511 0.329636 10 6 0 2.863111 0.136120 -0.759500 11 6 0 2.537334 -1.193656 -0.259485 12 1 0 2.334095 2.199700 -0.790731 13 1 0 3.730869 0.228017 -1.410189 14 1 0 3.182797 -2.015578 -0.567493 15 8 0 -2.083414 1.077390 -0.527176 16 8 0 -1.825112 -1.447837 -1.195366 17 16 0 -2.153475 -0.327833 -0.405247 18 1 0 -0.716626 2.135046 1.331897 19 1 0 -0.688437 -1.497810 2.158203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347188 0.000000 3 C 2.487743 1.486063 0.000000 4 C 2.940955 2.484852 1.344646 0.000000 5 H 2.640888 2.187819 3.497149 4.656863 0.000000 6 H 1.080597 2.145163 2.775939 2.704244 3.720039 7 C 2.443919 1.472242 2.524209 3.778289 1.090122 8 C 3.782612 2.525890 1.471770 2.440050 3.922532 9 H 4.021894 3.485817 2.138354 1.081049 5.612159 10 C 4.222064 2.875363 2.467731 3.673624 3.442531 11 C 3.677173 2.467454 2.870917 4.214591 2.130070 12 H 4.659528 3.497830 2.186351 2.635217 5.012881 13 H 5.308372 3.962404 3.469033 4.571566 4.305891 14 H 4.575102 3.468947 3.959020 5.301870 2.491750 15 O 3.245641 3.361517 3.165795 2.800118 4.993272 16 O 3.408130 3.457658 4.080722 4.548307 3.821466 17 S 2.778210 3.081482 3.492127 3.589129 4.162502 18 H 2.701603 2.774624 2.146011 1.081940 4.926930 19 H 1.080163 2.137459 3.486117 4.021043 2.436739 6 7 8 9 10 6 H 0.000000 7 C 3.453773 0.000000 8 C 4.223191 2.832488 0.000000 9 H 3.728056 4.661636 2.699760 0.000000 10 C 4.922876 2.439568 1.347013 4.041758 0.000000 11 C 4.601874 1.347296 2.436213 4.873663 1.457549 12 H 4.926488 3.922904 1.090518 2.433613 2.130539 13 H 6.006022 3.394807 2.134232 4.762154 1.088506 14 H 5.561595 2.133647 3.392644 5.933058 2.183774 15 O 2.997776 4.459944 4.193290 3.333401 5.040642 16 O 3.853173 3.732694 4.802200 5.319175 4.967729 17 S 2.857106 3.898329 4.525548 4.364024 5.050434 18 H 2.090336 4.221882 3.453556 1.800472 4.602626 19 H 1.801782 2.700166 4.663168 5.101918 4.878137 11 12 13 14 15 11 C 0.000000 12 H 3.440696 0.000000 13 H 2.183987 2.494442 0.000000 14 H 1.089517 4.305659 2.458503 0.000000 15 O 5.155639 4.565460 5.941972 6.107459 0.000000 16 O 4.468938 5.546824 5.807199 5.078947 2.624875 17 S 4.772272 5.164815 5.995364 5.599161 1.412242 18 H 4.919452 3.717073 5.562014 6.003404 2.538286 19 H 4.042688 5.612797 5.936511 4.762768 3.973522 16 17 18 19 16 O 0.000000 17 S 1.409440 0.000000 18 H 4.522482 3.338858 0.000000 19 H 3.541321 3.175918 3.725750 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): 1.5137969 0.7277960 0.6306508 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 333.1866677851 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.118278114354E-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=2.02D-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 6 0.000303211 0.000318849 0.000242729 2 6 0.000218557 0.000173446 0.000095255 3 6 0.000407671 0.000155778 0.000166805 4 6 0.000532240 0.000251303 0.000195362 5 1 -0.000020780 0.000011627 -0.000020468 6 1 0.000036566 0.000033233 0.000023963 7 6 -0.000053431 0.000053735 -0.000094691 8 6 0.000480854 0.000038738 0.000241671 9 1 0.000060494 0.000015010 0.000031410 10 6 0.000226721 -0.000059647 0.000088671 11 6 -0.000050177 -0.000062163 -0.000135642 12 1 0.000058496 -0.000005913 0.000038743 13 1 0.000020680 -0.000013066 0.000010759 14 1 -0.000027789 -0.000004755 -0.000023353 15 8 -0.001190382 -0.000300268 -0.000095673 16 8 -0.000163961 -0.000133241 -0.000301006 17 16 -0.000899624 -0.000532403 -0.000497615 18 1 0.000042770 0.000028454 0.000009782 19 1 0.000017885 0.000031283 0.000023299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190382 RMS 0.000276196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007785000 at pt 143 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.31456 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.440337 -0.508469 1.784369 2 6 0 0.608265 -0.274346 0.972014 3 6 0 0.936808 1.079147 0.453371 4 6 0 0.189459 2.162742 0.727240 5 1 0 1.211999 -2.376506 0.915874 6 1 0 -1.076067 0.268699 2.183732 7 6 0 1.474282 -1.385679 0.544586 8 6 0 2.117530 1.199799 -0.417121 9 1 0 0.406168 3.147302 0.337043 10 6 0 2.868649 0.134753 -0.757501 11 6 0 2.536209 -1.195267 -0.262345 12 1 0 2.350166 2.201078 -0.781168 13 1 0 3.737250 0.224707 -1.407361 14 1 0 3.176994 -2.019399 -0.574148 15 8 0 -2.103352 1.072947 -0.528573 16 8 0 -1.827857 -1.450060 -1.200487 17 16 0 -2.161038 -0.332620 -0.409211 18 1 0 -0.706422 2.141806 1.333484 19 1 0 -0.684110 -1.489834 2.164024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346960 0.000000 3 C 2.487692 1.486228 0.000000 4 C 2.941009 2.484897 1.344513 0.000000 5 H 2.640844 2.187858 3.497309 4.656817 0.000000 6 H 1.080571 2.144792 2.775364 2.703761 3.720190 7 C 2.443834 1.472325 2.524394 3.778283 1.090131 8 C 3.782516 2.526001 1.471875 2.440140 3.922604 9 H 4.021939 3.485930 2.138312 1.081007 5.612207 10 C 4.221875 2.875400 2.467813 3.673590 3.442542 11 C 3.677031 2.467530 2.871113 4.214587 2.130037 12 H 4.659456 3.497940 2.186411 2.635417 5.012948 13 H 5.308194 3.962452 3.469130 4.571578 4.305883 14 H 4.574997 3.469034 3.959193 5.301819 2.491766 15 O 3.258251 3.379323 3.194813 2.832261 4.997669 16 O 3.423619 3.469402 4.095791 4.564869 3.818115 17 S 2.793479 3.095192 3.511949 3.611535 4.160612 18 H 2.701492 2.774320 2.145705 1.081930 4.926446 19 H 1.080111 2.137413 3.486169 4.021043 2.437066 6 7 8 9 10 6 H 0.000000 7 C 3.453700 0.000000 8 C 4.222612 2.832551 0.000000 9 H 3.727417 4.661744 2.700054 0.000000 10 C 4.922355 2.439550 1.346983 4.041942 0.000000 11 C 4.601633 1.347250 2.436307 4.873833 1.457618 12 H 4.925829 3.922960 1.090508 2.434104 2.130513 13 H 6.005490 3.394770 2.134215 4.762417 1.088521 14 H 5.561459 2.133634 3.392692 5.933174 2.183819 15 O 3.009771 4.471686 4.224259 3.368967 5.064920 16 O 3.869399 3.735444 4.816793 5.337659 4.976448 17 S 2.874386 3.903103 4.544724 4.388314 5.063348 18 H 2.089997 4.221490 3.453506 1.800493 4.602349 19 H 1.801794 2.700386 4.663221 5.101922 4.878185 11 12 13 14 15 11 C 0.000000 12 H 3.440777 0.000000 13 H 2.184008 2.494426 0.000000 14 H 1.089505 4.305685 2.458484 0.000000 15 O 5.171189 4.601120 5.966944 6.119374 0.000000 16 O 4.471028 5.564396 5.815329 5.075921 2.625439 17 S 4.778060 5.187382 6.008054 5.600626 1.411804 18 H 4.919083 3.717256 5.561809 6.002966 2.561471 19 H 4.042832 5.612826 5.936571 4.762997 3.978967 16 17 18 19 16 O 0.000000 17 S 1.409184 0.000000 18 H 4.536532 3.357927 0.000000 19 H 3.553825 3.184651 3.725467 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): 1.5102660 0.7235075 0.6271190 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 332.8350863417 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.119611553948E-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=6.97D-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 6 0.000266018 0.000292634 0.000199477 2 6 0.000193702 0.000158894 0.000072711 3 6 0.000373627 0.000142449 0.000142613 4 6 0.000481699 0.000228240 0.000156659 5 1 -0.000020339 0.000012337 -0.000021156 6 1 0.000033642 0.000030186 0.000020887 7 6 -0.000057583 0.000050627 -0.000098464 8 6 0.000451018 0.000034498 0.000226512 9 1 0.000054612 0.000013036 0.000026322 10 6 0.000223368 -0.000054647 0.000098723 11 6 -0.000039991 -0.000052479 -0.000118513 12 1 0.000054442 -0.000007028 0.000036775 13 1 0.000020955 -0.000012198 0.000012834 14 1 -0.000024935 -0.000003192 -0.000020332 15 8 -0.001088556 -0.000287940 -0.000062048 16 8 -0.000151323 -0.000108561 -0.000279543 17 16 -0.000823987 -0.000491915 -0.000418603 18 1 0.000038962 0.000026245 0.000006650 19 1 0.000014671 0.000028816 0.000018496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088556 RMS 0.000251435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008567898 at pt 143 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.58030 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433938 -0.501284 1.789176 2 6 0 0.612715 -0.270346 0.973740 3 6 0 0.945776 1.082843 0.456776 4 6 0 0.201345 2.168237 0.730896 5 1 0 1.205775 -2.375361 0.909906 6 1 0 -1.067194 0.277792 2.188700 7 6 0 1.472925 -1.384588 0.541933 8 6 0 2.128552 1.200929 -0.411440 9 1 0 0.422405 3.152994 0.343757 10 6 0 2.874616 0.133413 -0.755083 11 6 0 2.535219 -1.196822 -0.265066 12 1 0 2.366695 2.202409 -0.771316 13 1 0 3.744332 0.221433 -1.403739 14 1 0 3.171357 -2.023142 -0.580533 15 8 0 -2.123346 1.068356 -0.529500 16 8 0 -1.830635 -1.452078 -1.205708 17 16 0 -2.168642 -0.337498 -0.412855 18 1 0 -0.696344 2.148654 1.334491 19 1 0 -0.680222 -1.481860 2.169114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346756 0.000000 3 C 2.487641 1.486372 0.000000 4 C 2.941068 2.484931 1.344395 0.000000 5 H 2.640822 2.187895 3.497443 4.656738 0.000000 6 H 1.080551 2.144452 2.774836 2.703362 3.720339 7 C 2.443761 1.472398 2.524551 3.778252 1.090139 8 C 3.782406 2.526091 1.471972 2.440234 3.922667 9 H 4.021978 3.486022 2.138273 1.080967 5.612210 10 C 4.221685 2.875421 2.467883 3.673557 3.442552 11 C 3.676897 2.467594 2.871282 4.214561 2.130008 12 H 4.659359 3.498026 2.186470 2.635631 5.013005 13 H 5.308010 3.962484 3.469216 4.571594 4.305875 14 H 4.574902 3.469107 3.959339 5.301742 2.491782 15 O 3.270187 3.396746 3.223734 2.864005 5.001412 16 O 3.438619 3.480868 4.110735 4.581054 3.814192 17 S 2.808018 3.108553 3.531746 3.633691 4.158038 18 H 2.701438 2.774047 2.145435 1.081922 4.925956 19 H 1.080063 2.137375 3.486211 4.021049 2.437403 6 7 8 9 10 6 H 0.000000 7 C 3.453629 0.000000 8 C 4.222049 2.832607 0.000000 9 H 3.726863 4.661815 2.700337 0.000000 10 C 4.921846 2.439532 1.346956 4.042110 0.000000 11 C 4.601394 1.347209 2.436393 4.873966 1.457680 12 H 4.925185 3.923009 1.090498 2.434597 2.130491 13 H 6.004962 3.394736 2.134201 4.762666 1.088535 14 H 5.561318 2.133624 3.392737 5.933247 2.183861 15 O 3.021434 4.483087 4.255603 3.404283 5.089659 16 O 3.885524 3.737956 4.831611 5.355718 4.985602 17 S 2.891343 3.907561 4.564278 4.412428 5.076744 18 H 2.089816 4.221099 3.453476 1.800514 4.602094 19 H 1.801806 2.700596 4.663241 5.101919 4.878207 11 12 13 14 15 11 C 0.000000 12 H 3.440852 0.000000 13 H 2.184028 2.494416 0.000000 14 H 1.089493 4.305712 2.458471 0.000000 15 O 5.186828 4.637351 5.992597 6.131381 0.000000 16 O 4.473326 5.582254 5.824097 5.073153 2.625932 17 S 4.783993 5.210461 6.021421 5.602241 1.411411 18 H 4.918718 3.717462 5.561626 6.002525 2.584152 19 H 4.042961 5.612813 5.936595 4.763214 3.983557 16 17 18 19 16 O 0.000000 17 S 1.408954 0.000000 18 H 4.550219 3.376660 0.000000 19 H 3.565636 3.192417 3.725250 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): 1.5071658 0.7192493 0.6235551 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 332.4912097340 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.120826966990E-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=1.81D-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 6 0.000233573 0.000268004 0.000162592 2 6 0.000171654 0.000145180 0.000053461 3 6 0.000342054 0.000129907 0.000121091 4 6 0.000434521 0.000206678 0.000122127 5 1 -0.000019625 0.000013112 -0.000021633 6 1 0.000030963 0.000027251 0.000018053 7 6 -0.000059785 0.000047689 -0.000100780 8 6 0.000422547 0.000030708 0.000212819 9 1 0.000049171 0.000011206 0.000021921 10 6 0.000218791 -0.000050363 0.000106511 11 6 -0.000030853 -0.000043674 -0.000103459 12 1 0.000050537 -0.000008097 0.000035042 13 1 0.000020886 -0.000011463 0.000014571 14 1 -0.000022301 -0.000001781 -0.000017709 15 8 -0.000993883 -0.000275225 -0.000032524 16 8 -0.000140334 -0.000087038 -0.000258400 17 16 -0.000755248 -0.000452723 -0.000351699 18 1 0.000035332 0.000024057 0.000003551 19 1 0.000012001 0.000026573 0.000014464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993883 RMS 0.000229011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009516611 at pt 143 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 5.84603 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427790 -0.494081 1.793481 2 6 0 0.617038 -0.266324 0.975119 3 6 0 0.954767 1.086528 0.459943 4 6 0 0.213076 2.173691 0.733969 5 1 0 1.199120 -2.374184 0.903355 6 1 0 -1.058342 0.286932 2.193457 7 6 0 1.471392 -1.383467 0.538981 8 6 0 2.139881 1.202047 -0.405577 9 1 0 0.438479 3.158571 0.349761 10 6 0 2.881009 0.132102 -0.752242 11 6 0 2.534377 -1.198317 -0.267651 12 1 0 2.383678 2.203696 -0.761142 13 1 0 3.752111 0.218197 -1.399317 14 1 0 3.165905 -2.026796 -0.586661 15 8 0 -2.143356 1.063631 -0.529935 16 8 0 -1.833459 -1.453891 -1.211012 17 16 0 -2.176292 -0.342449 -0.416196 18 1 0 -0.686487 2.155539 1.334801 19 1 0 -0.676741 -1.473900 2.173506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346572 0.000000 3 C 2.487591 1.486498 0.000000 4 C 2.941136 2.484958 1.344291 0.000000 5 H 2.640824 2.187931 3.497550 4.656624 0.000000 6 H 1.080536 2.144141 2.774352 2.703048 3.720489 7 C 2.443700 1.472462 2.524683 3.778195 1.090147 8 C 3.782280 2.526160 1.472061 2.440334 3.922724 9 H 4.022017 3.486096 2.138237 1.080931 5.612168 10 C 4.221488 2.875428 2.467941 3.673523 3.442561 11 C 3.676771 2.467646 2.871425 4.214513 2.129983 12 H 4.659233 3.498088 2.186527 2.635862 5.013055 13 H 5.307813 3.962498 3.469292 4.571612 4.305869 14 H 4.574815 3.469170 3.959457 5.301637 2.491800 15 O 3.281447 3.413758 3.252499 2.895248 5.004502 16 O 3.453131 3.492051 4.125534 4.596804 3.809727 17 S 2.821865 3.121578 3.551496 3.655533 4.154825 18 H 2.701444 2.773801 2.145198 1.081916 4.925450 19 H 1.080018 2.137343 3.486245 4.021064 2.437755 6 7 8 9 10 6 H 0.000000 7 C 3.453560 0.000000 8 C 4.221497 2.832658 0.000000 9 H 3.726392 4.661848 2.700609 0.000000 10 C 4.921342 2.439514 1.346934 4.042262 0.000000 11 C 4.601157 1.347172 2.436473 4.874060 1.457737 12 H 4.924545 3.923051 1.090488 2.435095 2.130474 13 H 6.004433 3.394703 2.134190 4.762902 1.088548 14 H 5.561174 2.133616 3.392779 5.933277 2.183901 15 O 3.032718 4.494137 4.287276 3.439261 5.114822 16 O 3.901497 3.740250 4.846665 5.373316 4.995204 17 S 2.907958 3.911736 4.584204 4.436312 5.090621 18 H 2.089799 4.220704 3.453464 1.800535 4.601856 19 H 1.801818 2.700800 4.663230 5.101916 4.878199 11 12 13 14 15 11 C 0.000000 12 H 3.440922 0.000000 13 H 2.184046 2.494411 0.000000 14 H 1.089482 4.305739 2.458463 0.000000 15 O 5.202536 4.674103 6.018896 6.143468 0.000000 16 O 4.475850 5.600408 5.833518 5.070668 2.626370 17 S 4.790091 5.234040 6.035463 5.604030 1.411057 18 H 4.918351 3.717689 5.561461 6.002072 2.606141 19 H 4.043077 5.612756 5.936580 4.763417 3.987306 16 17 18 19 16 O 0.000000 17 S 1.408748 0.000000 18 H 4.563409 3.394916 0.000000 19 H 3.576780 3.199279 3.725097 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): 1.5045005 0.7150220 0.6199640 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 332.1553052350 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 -0.000005 0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.121935140485E-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=2.07D-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 6 0.000205333 0.000244859 0.000131258 2 6 0.000152162 0.000132232 0.000037114 3 6 0.000312776 0.000118109 0.000101912 4 6 0.000390293 0.000186438 0.000091027 5 1 -0.000018678 0.000013937 -0.000021936 6 1 0.000028510 0.000024441 0.000015470 7 6 -0.000060311 0.000044892 -0.000101896 8 6 0.000395451 0.000027338 0.000200544 9 1 0.000044095 0.000009508 0.000018068 10 6 0.000213235 -0.000046694 0.000112441 11 6 -0.000022693 -0.000035635 -0.000090274 12 1 0.000046779 -0.000009142 0.000033545 13 1 0.000020517 -0.000010842 0.000016042 14 1 -0.000019881 -0.000000500 -0.000015437 15 8 -0.000905666 -0.000262172 -0.000006648 16 8 -0.000130819 -0.000068131 -0.000237906 17 16 -0.000692805 -0.000415063 -0.000294908 18 1 0.000031899 0.000021906 0.000000485 19 1 0.000009803 0.000024518 0.000011098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905666 RMS 0.000208641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010656504 at pt 143 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.11176 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421875 -0.486880 1.797301 2 6 0 0.621239 -0.262294 0.976155 3 6 0 0.963763 1.090190 0.462864 4 6 0 0.224600 2.179079 0.736407 5 1 0 1.192068 -2.372973 0.896226 6 1 0 -1.049522 0.296092 2.197986 7 6 0 1.469702 -1.382317 0.535732 8 6 0 2.151514 1.203155 -0.399512 9 1 0 0.454338 3.164018 0.355022 10 6 0 2.887832 0.130824 -0.748970 11 6 0 2.533694 -1.199751 -0.270106 12 1 0 2.401112 2.204942 -0.750604 13 1 0 3.760590 0.215006 -1.394084 14 1 0 3.160655 -2.030354 -0.592546 15 8 0 -2.163338 1.058787 -0.529852 16 8 0 -1.836343 -1.455497 -1.216382 17 16 0 -2.183993 -0.347456 -0.419246 18 1 0 -0.676953 2.162409 1.334288 19 1 0 -0.673629 -1.465970 2.177237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346406 0.000000 3 C 2.487542 1.486608 0.000000 4 C 2.941218 2.484976 1.344198 0.000000 5 H 2.640852 2.187967 3.497631 4.656471 0.000000 6 H 1.080525 2.143854 2.773907 2.702822 3.720647 7 C 2.443651 1.472520 2.524792 3.778108 1.090154 8 C 3.782135 2.526211 1.472144 2.440439 3.922775 9 H 4.022061 3.486154 2.138202 1.080897 5.612078 10 C 4.221282 2.875420 2.467988 3.673487 3.442570 11 C 3.676649 2.467687 2.871543 4.214437 2.129963 12 H 4.659076 3.498128 2.186584 2.636110 5.013097 13 H 5.307598 3.962496 3.469357 4.571630 4.305864 14 H 4.574736 3.469222 3.959548 5.301497 2.491820 15 O 3.292023 3.430332 3.281041 2.925869 5.006937 16 O 3.467164 3.502951 4.140167 4.612051 3.804753 17 S 2.835063 3.134283 3.571178 3.676987 4.151021 18 H 2.701514 2.773580 2.144990 1.081913 4.924919 19 H 1.079976 2.137316 3.486270 4.021093 2.438128 6 7 8 9 10 6 H 0.000000 7 C 3.453497 0.000000 8 C 4.220948 2.832705 0.000000 9 H 3.726005 4.661843 2.700873 0.000000 10 C 4.920836 2.439497 1.346914 4.042395 0.000000 11 C 4.600920 1.347139 2.436548 4.874114 1.457791 12 H 4.923898 3.923087 1.090478 2.435604 2.130461 13 H 6.003892 3.394672 2.134182 4.763123 1.088561 14 H 5.561027 2.133609 3.392817 5.933258 2.183939 15 O 3.043582 4.504824 4.319234 3.473791 5.140374 16 O 3.917278 3.742352 4.861966 5.390403 5.005269 17 S 2.924223 3.915663 4.604499 4.459903 5.104986 18 H 2.089958 4.220297 3.453471 1.800555 4.601629 19 H 1.801829 2.701001 4.663186 5.101918 4.878160 11 12 13 14 15 11 C 0.000000 12 H 3.440987 0.000000 13 H 2.184065 2.494412 0.000000 14 H 1.089472 4.305766 2.458461 0.000000 15 O 5.218292 4.711327 6.045807 6.155618 0.000000 16 O 4.478623 5.618878 5.843613 5.068493 2.626762 17 S 4.796376 5.258111 6.050185 5.606019 1.410738 18 H 4.917973 3.717939 5.561311 6.001599 2.627230 19 H 4.043177 5.612654 5.936524 4.763608 3.990233 16 17 18 19 16 O 0.000000 17 S 1.408560 0.000000 18 H 4.575953 3.412547 0.000000 19 H 3.587292 3.205307 3.725011 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): 1.5022766 0.7108257 0.6163503 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 331.8276395630 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000535 0.000284 0.000166 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.122945647901E-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=1.45D-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=6.92D-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 6 0.000180823 0.000223104 0.000104748 2 6 0.000134953 0.000120004 0.000023283 3 6 0.000285619 0.000107042 0.000084739 4 6 0.000348715 0.000167372 0.000062775 5 1 -0.000017546 0.000014799 -0.000022110 6 1 0.000026275 0.000021769 0.000013144 7 6 -0.000059441 0.000042188 -0.000102103 8 6 0.000369683 0.000024357 0.000189600 9 1 0.000039337 0.000007939 0.000014658 10 6 0.000206980 -0.000043548 0.000116917 11 6 -0.000015397 -0.000028270 -0.000078696 12 1 0.000043154 -0.000010191 0.000032273 13 1 0.000019890 -0.000010326 0.000017314 14 1 -0.000017655 0.000000673 -0.000013469 15 8 -0.000823410 -0.000248841 0.000015994 16 8 -0.000122625 -0.000051386 -0.000218282 17 16 -0.000636066 -0.000379113 -0.000246532 18 1 0.000028698 0.000019802 -0.000002550 19 1 0.000008012 0.000022626 0.000008298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823410 RMS 0.000190101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012020172 at pt 191 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.37750 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416174 -0.479702 1.800655 2 6 0 0.625321 -0.258268 0.976850 3 6 0 0.972745 1.093816 0.465526 4 6 0 0.235854 2.184373 0.738149 5 1 0 1.184653 -2.371727 0.888520 6 1 0 -1.040740 0.305238 2.202279 7 6 0 1.467878 -1.381141 0.532189 8 6 0 2.163454 1.204251 -0.393221 9 1 0 0.469915 3.169311 0.359492 10 6 0 2.895089 0.129581 -0.745254 11 6 0 2.533186 -1.201120 -0.272434 12 1 0 2.418998 2.206150 -0.739654 13 1 0 3.769776 0.211869 -1.388016 14 1 0 3.155631 -2.033807 -0.598201 15 8 0 -2.183247 1.053843 -0.529221 16 8 0 -1.839303 -1.456888 -1.221808 17 16 0 -2.191753 -0.352500 -0.422015 18 1 0 -0.667852 2.169206 1.332810 19 1 0 -0.670846 -1.458090 2.180344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346254 0.000000 3 C 2.487494 1.486703 0.000000 4 C 2.941320 2.484987 1.344115 0.000000 5 H 2.640908 2.188004 3.497687 4.656273 0.000000 6 H 1.080516 2.143589 2.773497 2.702688 3.720817 7 C 2.443614 1.472572 2.524878 3.777988 1.090160 8 C 3.781967 2.526244 1.472220 2.440549 3.922822 9 H 4.022115 3.486199 2.138168 1.080865 5.611936 10 C 4.221060 2.875399 2.468025 3.673443 3.442579 11 C 3.676529 2.467717 2.871636 4.214330 2.129947 12 H 4.658882 3.498145 2.186640 2.636379 5.013134 13 H 5.307360 3.962476 3.469414 4.571647 4.305861 14 H 4.574663 3.469264 3.959612 5.301318 2.491844 15 O 3.301913 3.446438 3.309290 2.955736 5.008718 16 O 3.480729 3.513568 4.154612 4.626715 3.799305 17 S 2.847653 3.146682 3.590767 3.697971 4.146673 18 H 2.701655 2.773380 2.144808 1.081913 4.924352 19 H 1.079936 2.137293 3.486289 4.021140 2.438528 6 7 8 9 10 6 H 0.000000 7 C 3.453439 0.000000 8 C 4.220392 2.832748 0.000000 9 H 3.725703 4.661799 2.701131 0.000000 10 C 4.920321 2.439482 1.346898 4.042511 0.000000 11 C 4.600681 1.347110 2.436617 4.874124 1.457841 12 H 4.923234 3.923120 1.090467 2.436130 2.130453 13 H 6.003332 3.394643 2.134177 4.763332 1.088573 14 H 5.560877 2.133604 3.392853 5.933185 2.183977 15 O 3.053985 4.515135 4.351428 3.507747 5.166278 16 O 3.932831 3.744287 4.877528 5.406914 5.015821 17 S 2.940131 3.919376 4.625163 4.483123 5.119849 18 H 2.090311 4.219869 3.453493 1.800575 4.601409 19 H 1.801840 2.701199 4.663106 5.101929 4.878086 11 12 13 14 15 11 C 0.000000 12 H 3.441050 0.000000 13 H 2.184083 2.494420 0.000000 14 H 1.089463 4.305795 2.458463 0.000000 15 O 5.234074 4.748974 6.073296 6.167816 0.000000 16 O 4.481672 5.637681 5.854411 5.066664 2.627116 17 S 4.802871 5.282671 6.065599 5.608239 1.410449 18 H 4.917575 3.718214 5.561169 6.001095 2.647191 19 H 4.043263 5.612502 5.936420 4.763790 3.992355 16 17 18 19 16 O 0.000000 17 S 1.408390 0.000000 18 H 4.587693 3.429387 0.000000 19 H 3.597212 3.210570 3.724996 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): 1.5005031 0.7066604 0.6127189 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 331.5085123224 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 0.000007 0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.123867134014E-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 6 0.000159626 0.000202674 0.000082406 2 6 0.000119766 0.000108441 0.000011608 3 6 0.000260402 0.000096726 0.000069258 4 6 0.000309587 0.000149334 0.000036910 5 1 -0.000016264 0.000015695 -0.000022200 6 1 0.000024246 0.000019238 0.000011065 7 6 -0.000057438 0.000039544 -0.000101670 8 6 0.000345177 0.000021751 0.000179895 9 1 0.000034862 0.000006496 0.000011611 10 6 0.000200303 -0.000040872 0.000120304 11 6 -0.000008832 -0.000021489 -0.000068479 12 1 0.000039646 -0.000011257 0.000031216 13 1 0.000019045 -0.000009904 0.000018455 14 1 -0.000015609 0.000001744 -0.000011770 15 8 -0.000746764 -0.000235282 0.000035792 16 8 -0.000115627 -0.000036434 -0.000199666 17 16 -0.000584484 -0.000345030 -0.000205170 18 1 0.000025785 0.000017751 -0.000005555 19 1 0.000006573 0.000020872 0.000005991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746764 RMS 0.000173216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013641960 at pt 191 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.64323 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410665 -0.472574 1.803561 2 6 0 0.629288 -0.254264 0.977203 3 6 0 0.981688 1.097392 0.467914 4 6 0 0.246771 2.189541 0.739120 5 1 0 1.176909 -2.370448 0.880228 6 1 0 -1.031995 0.314336 2.206332 7 6 0 1.465939 -1.379942 0.528348 8 6 0 2.175698 1.205337 -0.386678 9 1 0 0.485134 3.174426 0.363103 10 6 0 2.902791 0.128380 -0.741074 11 6 0 2.532870 -1.202421 -0.274635 12 1 0 2.437335 2.207323 -0.728241 13 1 0 3.779684 0.208796 -1.381078 14 1 0 3.150857 -2.037142 -0.603637 15 8 0 -2.203031 1.048817 -0.528011 16 8 0 -1.842357 -1.458051 -1.227278 17 16 0 -2.199577 -0.357562 -0.424510 18 1 0 -0.659300 2.175872 1.330214 19 1 0 -0.668347 -1.450279 2.182866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346116 0.000000 3 C 2.487447 1.486787 0.000000 4 C 2.941447 2.484992 1.344041 0.000000 5 H 2.640996 2.188041 3.497717 4.656024 0.000000 6 H 1.080511 2.143345 2.773120 2.702655 3.721004 7 C 2.443589 1.472619 2.524942 3.777830 1.090165 8 C 3.781773 2.526260 1.472291 2.440664 3.922865 9 H 4.022186 3.486232 2.138135 1.080835 5.611737 10 C 4.220818 2.875362 2.468050 3.673391 3.442591 11 C 3.676407 2.467736 2.871704 4.214185 2.129936 12 H 4.658645 3.498140 2.186696 2.636671 5.013166 13 H 5.307091 3.962437 3.469461 4.571659 4.305862 14 H 4.574594 3.469296 3.959648 5.301090 2.491871 15 O 3.311108 3.462040 3.337164 2.984694 5.009840 16 O 3.493837 3.523900 4.168837 4.640701 3.793418 17 S 2.859674 3.158789 3.610230 3.718385 4.141824 18 H 2.701877 2.773200 2.144649 1.081916 4.923735 19 H 1.079898 2.137272 3.486303 4.021211 2.438964 6 7 8 9 10 6 H 0.000000 7 C 3.453387 0.000000 8 C 4.219820 2.832789 0.000000 9 H 3.725491 4.661711 2.701387 0.000000 10 C 4.919789 2.439469 1.346883 4.042606 0.000000 11 C 4.600436 1.347084 2.436682 4.874086 1.457888 12 H 4.922537 3.923148 1.090456 2.436680 2.130450 13 H 6.002742 3.394615 2.134173 4.763527 1.088584 14 H 5.560722 2.133600 3.392885 5.933051 2.184012 15 O 3.063889 4.525053 4.383804 3.540978 5.192496 16 O 3.948129 3.746085 4.893364 5.422764 5.026887 17 S 2.955677 3.922908 4.646194 4.505879 5.135223 18 H 2.090885 4.219412 3.453530 1.800595 4.601189 19 H 1.801849 2.701399 4.662987 5.101956 4.877973 11 12 13 14 15 11 C 0.000000 12 H 3.441110 0.000000 13 H 2.184101 2.494435 0.000000 14 H 1.089454 4.305824 2.458470 0.000000 15 O 5.249860 4.786985 6.101331 6.180046 0.000000 16 O 4.485029 5.656834 5.865952 5.065220 2.627442 17 S 4.809605 5.307716 6.081723 5.610723 1.410187 18 H 4.917148 3.718518 5.561031 6.000546 2.665775 19 H 4.043332 5.612295 5.936263 4.763961 3.993694 16 17 18 19 16 O 0.000000 17 S 1.408233 0.000000 18 H 4.598455 3.445257 0.000000 19 H 3.606584 3.215138 3.725060 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): 1.4991931 0.7025264 0.6090751 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 331.1982926014 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.124707562389E-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 6 0.000141374 0.000183510 0.000063660 2 6 0.000106339 0.000097500 0.000001738 3 6 0.000236982 0.000087227 0.000055208 4 6 0.000272803 0.000132189 0.000013075 5 1 -0.000014865 0.000016629 -0.000022245 6 1 0.000022415 0.000016856 0.000009220 7 6 -0.000054516 0.000036923 -0.000100843 8 6 0.000321866 0.000019525 0.000171372 9 1 0.000030648 0.000005174 0.000008867 10 6 0.000193438 -0.000038645 0.000122895 11 6 -0.000002886 -0.000015215 -0.000059399 12 1 0.000036236 -0.000012351 0.000030363 13 1 0.000018007 -0.000009576 0.000019529 14 1 -0.000013706 0.000002726 -0.000010290 15 8 -0.000675494 -0.000221554 0.000053092 16 8 -0.000109718 -0.000022982 -0.000182151 17 16 -0.000537571 -0.000312927 -0.000169646 18 1 0.000023214 0.000015754 -0.000008550 19 1 0.000005434 0.000019235 0.000004105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675494 RMS 0.000157856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015572058 at pt 191 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.90895 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405325 -0.465523 1.806036 2 6 0 0.633142 -0.250301 0.977211 3 6 0 0.990565 1.100900 0.470007 4 6 0 0.257269 2.194545 0.739233 5 1 0 1.168869 -2.369141 0.871337 6 1 0 -1.023286 0.323348 2.210144 7 6 0 1.463909 -1.378727 0.524204 8 6 0 2.188244 1.206410 -0.379856 9 1 0 0.499903 3.179329 0.365775 10 6 0 2.910949 0.127228 -0.736403 11 6 0 2.532769 -1.203649 -0.276707 12 1 0 2.456117 2.208465 -0.716309 13 1 0 3.790338 0.205804 -1.373221 14 1 0 3.146367 -2.040345 -0.608860 15 8 0 -2.222633 1.043735 -0.526187 16 8 0 -1.845527 -1.458973 -1.232783 17 16 0 -2.207471 -0.362620 -0.426731 18 1 0 -0.651424 2.182340 1.326333 19 1 0 -0.666084 -1.442566 2.184841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345989 0.000000 3 C 2.487401 1.486860 0.000000 4 C 2.941608 2.484992 1.343973 0.000000 5 H 2.641120 2.188080 3.497720 4.655716 0.000000 6 H 1.080507 2.143117 2.772771 2.702735 3.721215 7 C 2.443578 1.472661 2.524983 3.777629 1.090170 8 C 3.781546 2.526258 1.472357 2.440786 3.922904 9 H 4.022280 3.486255 2.138102 1.080806 5.611473 10 C 4.220548 2.875309 2.468064 3.673325 3.442605 11 C 3.676282 2.467744 2.871745 4.213995 2.129929 12 H 4.658357 3.498111 2.186753 2.636992 5.013193 13 H 5.306783 3.962379 3.469498 4.571665 4.305865 14 H 4.574528 3.469319 3.959654 5.300805 2.491904 15 O 3.319598 3.477095 3.364567 3.012568 5.010298 16 O 3.506501 3.533944 4.182805 4.653901 3.787124 17 S 2.871162 3.170608 3.629527 3.738116 4.136518 18 H 2.702195 2.773038 2.144512 1.081923 4.923055 19 H 1.079862 2.137254 3.486311 4.021311 2.439444 6 7 8 9 10 6 H 0.000000 7 C 3.453344 0.000000 8 C 4.219221 2.832829 0.000000 9 H 3.725376 4.661575 2.701642 0.000000 10 C 4.919228 2.439458 1.346871 4.042680 0.000000 11 C 4.600182 1.347061 2.436744 4.873994 1.457935 12 H 4.921792 3.923174 1.090445 2.437264 2.130451 13 H 6.002107 3.394588 2.134172 4.763709 1.088594 14 H 5.560560 2.133598 3.392914 5.932848 2.184048 15 O 3.073255 4.534560 4.416301 3.573312 5.218988 16 O 3.963142 3.747774 4.909487 5.437856 5.038501 17 S 2.970852 3.926294 4.667587 4.528062 5.151123 18 H 2.091711 4.218914 3.453583 1.800614 4.600963 19 H 1.801856 2.701603 4.662825 5.102004 4.877816 11 12 13 14 15 11 C 0.000000 12 H 3.441169 0.000000 13 H 2.184119 2.494460 0.000000 14 H 1.089445 4.305854 2.458482 0.000000 15 O 5.265626 4.825292 6.129879 6.192297 0.000000 16 O 4.488735 5.676353 5.878280 5.064215 2.627743 17 S 4.816608 5.333234 6.098579 5.613512 1.409949 18 H 4.916679 3.718854 5.560893 5.999938 2.682713 19 H 4.043385 5.612026 5.936044 4.764125 3.994272 16 17 18 19 16 O 0.000000 17 S 1.408088 0.000000 18 H 4.608049 3.459962 0.000000 19 H 3.615454 3.219079 3.725211 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): 1.4983633 0.6984248 0.6054249 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 330.8974557597 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.125474418012E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 6 0.000125725 0.000165575 0.000047992 2 6 0.000094481 0.000087163 -0.000006613 3 6 0.000215220 0.000078640 0.000042377 4 6 0.000238311 0.000115778 -0.000009025 5 1 -0.000013374 0.000017602 -0.000022286 6 1 0.000020767 0.000014624 0.000007591 7 6 -0.000050850 0.000034316 -0.000099817 8 6 0.000299665 0.000017679 0.000163958 9 1 0.000026683 0.000003972 0.000006374 10 6 0.000186614 -0.000036848 0.000124968 11 6 0.000002538 -0.000009383 -0.000051258 12 1 0.000032912 -0.000013480 0.000029708 13 1 0.000016787 -0.000009335 0.000020591 14 1 -0.000011932 0.000003615 -0.000009009 15 8 -0.000609430 -0.000207715 0.000068215 16 8 -0.000104790 -0.000010821 -0.000165800 17 16 -0.000494934 -0.000282879 -0.000138991 18 1 0.000021057 0.000013804 -0.000011554 19 1 0.000004550 0.000017695 0.000002578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609430 RMS 0.000143926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017871147 at pt 287 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.17467 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400134 -0.458584 1.808096 2 6 0 0.636885 -0.246403 0.976867 3 6 0 0.999339 1.104320 0.471778 4 6 0 0.267260 2.199342 0.738391 5 1 0 1.160571 -2.367815 0.861825 6 1 0 -1.014609 0.332227 2.213717 7 6 0 1.461810 -1.377504 0.519750 8 6 0 2.201084 1.207472 -0.372728 9 1 0 0.514113 3.183984 0.367409 10 6 0 2.919577 0.126134 -0.731210 11 6 0 2.532909 -1.204798 -0.278647 12 1 0 2.475328 2.209579 -0.703808 13 1 0 3.801761 0.202912 -1.364386 14 1 0 3.142203 -2.043402 -0.613871 15 8 0 -2.241987 1.038625 -0.523712 16 8 0 -1.848833 -1.459633 -1.238314 17 16 0 -2.215436 -0.367651 -0.428677 18 1 0 -0.644357 2.188538 1.320989 19 1 0 -0.664007 -1.434984 2.186304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345871 0.000000 3 C 2.487356 1.486923 0.000000 4 C 2.941812 2.484987 1.343911 0.000000 5 H 2.641286 2.188121 3.497692 4.655337 0.000000 6 H 1.080505 2.142905 2.772447 2.702942 3.721458 7 C 2.443580 1.472701 2.525001 3.777378 1.090173 8 C 3.781278 2.526237 1.472420 2.440915 3.922941 9 H 4.022403 3.486268 2.138070 1.080779 5.611134 10 C 4.220243 2.875239 2.468064 3.673242 3.442622 11 C 3.676149 2.467741 2.871758 4.213751 2.129929 12 H 4.658008 3.498055 2.186811 2.637348 5.013216 13 H 5.306425 3.962297 3.469525 4.571663 4.305873 14 H 4.574464 3.469332 3.959627 5.300451 2.491944 15 O 3.327369 3.491552 3.391388 3.039159 5.010084 16 O 3.518728 3.543691 4.196469 4.666188 3.780461 17 S 2.882143 3.182136 3.648602 3.757031 4.130796 18 H 2.702623 2.772893 2.144394 1.081935 4.922291 19 H 1.079827 2.137237 3.486314 4.021447 2.439980 6 7 8 9 10 6 H 0.000000 7 C 3.453311 0.000000 8 C 4.218581 2.832868 0.000000 9 H 3.725367 4.661385 2.701902 0.000000 10 C 4.918627 2.439450 1.346861 4.042730 0.000000 11 C 4.599913 1.347040 2.436802 4.873841 1.457980 12 H 4.920981 3.923197 1.090433 2.437895 2.130458 13 H 6.001414 3.394563 2.134173 4.763878 1.088603 14 H 5.560391 2.133597 3.392938 5.932565 2.184082 15 O 3.082040 4.543633 4.448841 3.604546 5.245707 16 O 3.977840 3.749385 4.925902 5.452068 5.050698 17 S 2.985643 3.929562 4.689327 4.549539 5.167564 18 H 2.092830 4.218362 3.453650 1.800634 4.600724 19 H 1.801862 2.701815 4.662613 5.102079 4.877608 11 12 13 14 15 11 C 0.000000 12 H 3.441227 0.000000 13 H 2.184139 2.494495 0.000000 14 H 1.089436 4.305886 2.458499 0.000000 15 O 5.281348 4.863808 6.158900 6.204556 0.000000 16 O 4.492835 5.696243 5.891449 5.063709 2.628026 17 S 4.823910 5.359205 6.116189 5.616648 1.409734 18 H 4.916155 3.719231 5.560748 5.999252 2.697710 19 H 4.043419 5.611685 5.935756 4.764282 3.994114 16 17 18 19 16 O 0.000000 17 S 1.407954 0.000000 18 H 4.616269 3.473287 0.000000 19 H 3.623870 3.222462 3.725462 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): 1.4980346 0.6943584 0.6017760 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 330.6066210686 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000529 0.000268 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.126174863877E-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=1.46D-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=1.81D-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 6 0.000112375 0.000148831 0.000034937 2 6 0.000083988 0.000077427 -0.000013692 3 6 0.000195004 0.000071095 0.000030584 4 6 0.000206102 0.000099935 -0.000029630 5 1 -0.000011803 0.000018617 -0.000022340 6 1 0.000019295 0.000012546 0.000006160 7 6 -0.000046560 0.000031695 -0.000098788 8 6 0.000278513 0.000016245 0.000157652 9 1 0.000022961 0.000002887 0.000004094 10 6 0.000179999 -0.000035474 0.000126710 11 6 0.000007503 -0.000003942 -0.000043881 12 1 0.000029655 -0.000014642 0.000029239 13 1 0.000015384 -0.000009189 0.000021693 14 1 -0.000010260 0.000004411 -0.000007889 15 8 -0.000548434 -0.000193868 0.000081454 16 8 -0.000100770 0.000000263 -0.000150621 17 16 -0.000456222 -0.000254956 -0.000112441 18 1 0.000019391 0.000011884 -0.000014599 19 1 0.000003880 0.000016236 0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548434 RMS 0.000131362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020620747 at pt 287 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.44037 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395069 -0.451798 1.809756 2 6 0 0.640514 -0.242596 0.976163 3 6 0 1.007970 1.107626 0.473196 4 6 0 0.276644 2.203885 0.736486 5 1 0 1.152055 -2.366482 0.851673 6 1 0 -1.005963 0.340922 2.217053 7 6 0 1.459668 -1.376285 0.514978 8 6 0 2.214201 1.208519 -0.365269 9 1 0 0.527644 3.188348 0.367895 10 6 0 2.928688 0.125108 -0.725460 11 6 0 2.533321 -1.205862 -0.280443 12 1 0 2.494940 2.210669 -0.690685 13 1 0 3.813980 0.200144 -1.354508 14 1 0 3.138415 -2.046290 -0.618662 15 8 0 -2.261015 1.033521 -0.520547 16 8 0 -1.852298 -1.460009 -1.243858 17 16 0 -2.223470 -0.372626 -0.430340 18 1 0 -0.638240 2.194385 1.313996 19 1 0 -0.662064 -1.427571 2.187294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345762 0.000000 3 C 2.487311 1.486977 0.000000 4 C 2.942067 2.484978 1.343853 0.000000 5 H 2.641502 2.188164 3.497633 4.654875 0.000000 6 H 1.080503 2.142706 2.772147 2.703292 3.721739 7 C 2.443599 1.472737 2.524994 3.777066 1.090174 8 C 3.780962 2.526196 1.472479 2.441054 3.922975 9 H 4.022564 3.486274 2.138037 1.080753 5.610710 10 C 4.219894 2.875147 2.468051 3.673138 3.442644 11 C 3.676005 2.467723 2.871741 4.213444 2.129935 12 H 4.657584 3.497970 2.186871 2.637746 5.013234 13 H 5.306005 3.962188 3.469542 4.571650 4.305885 14 H 4.574399 3.469335 3.959563 5.300014 2.491994 15 O 3.334402 3.505351 3.417495 3.064244 5.009196 16 O 3.530519 3.553126 4.209769 4.677422 3.773470 17 S 2.892637 3.193362 3.667387 3.774978 4.124704 18 H 2.703182 2.772764 2.144294 1.081952 4.921423 19 H 1.079794 2.137220 3.486312 4.021627 2.440586 6 7 8 9 10 6 H 0.000000 7 C 3.453288 0.000000 8 C 4.217886 2.832908 0.000000 9 H 3.725475 4.661134 2.702170 0.000000 10 C 4.917971 2.439444 1.346852 4.042756 0.000000 11 C 4.599626 1.347022 2.436857 4.873619 1.458025 12 H 4.920083 3.923219 1.090419 2.438586 2.130472 13 H 6.000643 3.394538 2.134177 4.764036 1.088611 14 H 5.560210 2.133597 3.392958 5.932188 2.184116 15 O 3.090194 4.552247 4.481326 3.634449 5.272591 16 O 3.992185 3.750951 4.942608 5.465263 5.063513 17 S 3.000027 3.932742 4.711388 4.570158 5.184551 18 H 2.094291 4.217740 3.453734 1.800653 4.600464 19 H 1.801866 2.702039 4.662343 5.102188 4.877340 11 12 13 14 15 11 C 0.000000 12 H 3.441287 0.000000 13 H 2.184160 2.494542 0.000000 14 H 1.089427 4.305920 2.458521 0.000000 15 O 5.296994 4.902421 6.188341 6.216808 0.000000 16 O 4.497379 5.716499 5.905511 5.063774 2.628293 17 S 4.831543 5.385590 6.134570 5.620180 1.409538 18 H 4.915559 3.719654 5.560591 5.998468 2.710452 19 H 4.043434 5.611259 5.935384 4.764434 3.993247 16 17 18 19 16 O 0.000000 17 S 1.407829 0.000000 18 H 4.622895 3.484998 0.000000 19 H 3.631875 3.225354 3.725827 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): 1.4982307 0.6903317 0.5981377 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 330.3265817613 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.126815853448E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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 6 0.000101046 0.000133252 0.000024081 2 6 0.000074692 0.000068302 -0.000019718 3 6 0.000176221 0.000064769 0.000019693 4 6 0.000176223 0.000084461 -0.000048933 5 1 -0.000010171 0.000019665 -0.000022431 6 1 0.000017983 0.000010626 0.000004904 7 6 -0.000041713 0.000029063 -0.000097883 8 6 0.000258335 0.000015236 0.000152424 9 1 0.000019484 0.000001912 0.000001996 10 6 0.000173734 -0.000034492 0.000128289 11 6 0.000012046 0.000001130 -0.000037113 12 1 0.000026447 -0.000015827 0.000028945 13 1 0.000013790 -0.000009131 0.000022875 14 1 -0.000008678 0.000005101 -0.000006916 15 8 -0.000492370 -0.000180114 0.000093095 16 8 -0.000097573 0.000010403 -0.000136628 17 16 -0.000421176 -0.000229172 -0.000089360 18 1 0.000018296 0.000009975 -0.000017721 19 1 0.000003383 0.000014841 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492370 RMS 0.000120117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023913182 at pt 287 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.70607 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390114 -0.445212 1.811028 2 6 0 0.644026 -0.238914 0.975090 3 6 0 1.016405 1.110793 0.474225 4 6 0 0.285311 2.208118 0.733409 5 1 0 1.143371 -2.365155 0.840864 6 1 0 -0.997353 0.349372 2.220151 7 6 0 1.457513 -1.375081 0.509882 8 6 0 2.227566 1.209553 -0.357459 9 1 0 0.540357 3.192372 0.367116 10 6 0 2.938289 0.124165 -0.719118 11 6 0 2.534038 -1.206833 -0.282085 12 1 0 2.514904 2.211738 -0.676902 13 1 0 3.827012 0.197529 -1.343520 14 1 0 3.135061 -2.048989 -0.623222 15 8 0 -2.279625 1.028464 -0.516654 16 8 0 -1.855943 -1.460076 -1.249403 17 16 0 -2.231563 -0.377513 -0.431712 18 1 0 -0.633213 2.199794 1.305173 19 1 0 -0.660201 -1.420378 2.187843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345658 0.000000 3 C 2.487266 1.487025 0.000000 4 C 2.942384 2.484965 1.343799 0.000000 5 H 2.641775 2.188210 3.497536 4.654314 0.000000 6 H 1.080502 2.142518 2.771866 2.703806 3.722068 7 C 2.443637 1.472772 2.524960 3.776684 1.090174 8 C 3.780586 2.526132 1.472536 2.441204 3.923008 9 H 4.022770 3.486273 2.138004 1.080729 5.610184 10 C 4.219490 2.875032 2.468023 3.673007 3.442671 11 C 3.675847 2.467692 2.871690 4.213062 2.129948 12 H 4.657072 3.497851 2.186932 2.638196 5.013249 13 H 5.305510 3.962049 3.469547 4.571624 4.305904 14 H 4.574334 3.469327 3.959459 5.299479 2.492055 15 O 3.340671 3.518421 3.442737 3.087579 5.007635 16 O 3.541869 3.562225 4.222635 4.687447 3.766200 17 S 2.902654 3.204265 3.685794 3.791788 4.118295 18 H 2.703895 2.772651 2.144210 1.081975 4.920426 19 H 1.079761 2.137203 3.486305 4.021860 2.441277 6 7 8 9 10 6 H 0.000000 7 C 3.453278 0.000000 8 C 4.217118 2.832948 0.000000 9 H 3.725714 4.660814 2.702453 0.000000 10 C 4.917245 2.439442 1.346844 4.042755 0.000000 11 C 4.599313 1.347006 2.436909 4.873318 1.458071 12 H 4.919073 3.923240 1.090405 2.439355 2.130492 13 H 5.999775 3.394514 2.134182 4.764184 1.088618 14 H 5.560014 2.133599 3.392974 5.931704 2.184150 15 O 3.097660 4.560374 4.513636 3.662765 5.299564 16 O 4.006131 3.752505 4.959589 5.477286 5.076975 17 S 3.013970 3.935864 4.733722 4.589744 5.202082 18 H 2.096150 4.217032 3.453835 1.800675 4.600175 19 H 1.801868 2.702280 4.662006 5.102338 4.877004 11 12 13 14 15 11 C 0.000000 12 H 3.441348 0.000000 13 H 2.184183 2.494603 0.000000 14 H 1.089417 4.305957 2.458549 0.000000 15 O 5.312526 4.940985 6.218133 6.229037 0.000000 16 O 4.502418 5.737097 5.920514 5.064488 2.628547 17 S 4.839537 5.412328 6.153730 5.624159 1.409361 18 H 4.914873 3.720135 5.560417 5.997563 2.720614 19 H 4.043428 5.610733 5.934916 4.764584 3.991700 16 17 18 19 16 O 0.000000 17 S 1.407712 0.000000 18 H 4.627697 3.494854 0.000000 19 H 3.639510 3.227819 3.726323 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): 1.4989772 0.6863521 0.5945222 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 330.0583250120 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000519 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.127404201389E-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 6 0.000091455 0.000118813 0.000015048 2 6 0.000066498 0.000059800 -0.000024876 3 6 0.000158727 0.000059827 0.000009622 4 6 0.000148756 0.000069141 -0.000067117 5 1 -0.000008488 0.000020728 -0.000022564 6 1 0.000016809 0.000008873 0.000003796 7 6 -0.000036402 0.000026441 -0.000097204 8 6 0.000239062 0.000014655 0.000148272 9 1 0.000016256 0.000001039 0.000000047 10 6 0.000167905 -0.000033858 0.000129798 11 6 0.000016216 0.000005847 -0.000030814 12 1 0.000023298 -0.000017005 0.000028817 13 1 0.000011996 -0.000009152 0.000024167 14 1 -0.000007171 0.000005681 -0.000006067 15 8 -0.000441084 -0.000166503 0.000103399 16 8 -0.000095116 0.000019686 -0.000123846 17 16 -0.000389593 -0.000205562 -0.000069192 18 1 0.000017845 0.000008053 -0.000020950 19 1 0.000003031 0.000013497 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441084 RMS 0.000110158 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027841654 at pt 287 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.97175 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385256 -0.438882 1.811922 2 6 0 0.647414 -0.235391 0.973640 3 6 0 1.024589 1.113790 0.474830 4 6 0 0.293151 2.211983 0.729051 5 1 0 1.134583 -2.363851 0.829393 6 1 0 -0.988790 0.357509 2.223009 7 6 0 1.455377 -1.373909 0.504465 8 6 0 2.241136 1.210570 -0.349287 9 1 0 0.552110 3.196003 0.364952 10 6 0 2.948375 0.123319 -0.712151 11 6 0 2.535095 -1.207702 -0.283555 12 1 0 2.535148 2.212791 -0.662432 13 1 0 3.840859 0.195098 -1.331362 14 1 0 3.132208 -2.051470 -0.627530 15 8 0 -2.297713 1.023499 -0.512003 16 8 0 -1.859785 -1.459809 -1.254929 17 16 0 -2.239701 -0.382277 -0.432781 18 1 0 -0.629413 2.204670 1.294346 19 1 0 -0.658370 -1.413459 2.187987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345560 0.000000 3 C 2.487221 1.487065 0.000000 4 C 2.942776 2.484948 1.343748 0.000000 5 H 2.642116 2.188260 3.497399 4.653637 0.000000 6 H 1.080502 2.142339 2.771603 2.704506 3.722455 7 C 2.443696 1.472804 2.524897 3.776219 1.090171 8 C 3.780139 2.526042 1.472591 2.441370 3.923039 9 H 4.023030 3.486266 2.137971 1.080705 5.609542 10 C 4.219018 2.874889 2.467978 3.672846 3.442705 11 C 3.675670 2.467643 2.871602 4.212592 2.129969 12 H 4.656453 3.497694 2.186997 2.638707 5.013260 13 H 5.304923 3.961874 3.469540 4.571582 4.305928 14 H 4.574267 3.469307 3.959310 5.298830 2.492131 15 O 3.346144 3.530682 3.466941 3.108905 5.005411 16 O 3.552760 3.570962 4.234984 4.696102 3.758714 17 S 2.912191 3.214813 3.703722 3.807280 4.111631 18 H 2.704786 2.772551 2.144143 1.082006 4.919273 19 H 1.079730 2.137184 3.486294 4.022153 2.442069 6 7 8 9 10 6 H 0.000000 7 C 3.453281 0.000000 8 C 4.216259 2.832992 0.000000 9 H 3.726097 4.660413 2.702756 0.000000 10 C 4.916429 2.439444 1.346838 4.042725 0.000000 11 C 4.598968 1.346993 2.436959 4.872926 1.458119 12 H 4.917924 3.923259 1.090389 2.440218 2.130521 13 H 5.998786 3.394490 2.134191 4.764324 1.088624 14 H 5.559800 2.133603 3.392984 5.931097 2.184185 15 O 3.104370 4.567982 4.545616 3.689216 5.326521 16 O 4.019618 3.754084 4.976813 5.487972 5.091101 17 S 3.027421 3.938955 4.756262 4.608109 5.220135 18 H 2.098469 4.216218 3.453957 1.800698 4.599851 19 H 1.801869 2.702543 4.661590 5.102535 4.876587 11 12 13 14 15 11 C 0.000000 12 H 3.441412 0.000000 13 H 2.184208 2.494681 0.000000 14 H 1.089408 4.305998 2.458584 0.000000 15 O 5.327897 4.979316 6.248173 6.241221 0.000000 16 O 4.508003 5.757993 5.936489 5.065934 2.628791 17 S 4.847914 5.439329 6.173655 5.628636 1.409201 18 H 4.914078 3.720685 5.560221 5.996510 2.727872 19 H 4.043398 5.610092 5.934335 4.764732 3.989506 16 17 18 19 16 O 0.000000 17 S 1.407601 0.000000 18 H 4.630446 3.502611 0.000000 19 H 3.646809 3.229917 3.726968 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): 1.5002984 0.6824301 0.5909442 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 329.8030280863 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 0.000045 0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.127946611608E-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 6 0.000083355 0.000105485 0.000007496 2 6 0.000059263 0.000051954 -0.000029321 3 6 0.000142404 0.000056467 0.000000305 4 6 0.000123797 0.000053755 -0.000084323 5 1 -0.000006772 0.000021771 -0.000022735 6 1 0.000015751 0.000007294 0.000002821 7 6 -0.000030654 0.000023831 -0.000096822 8 6 0.000220632 0.000014501 0.000145152 9 1 0.000013284 0.000000253 -0.000001776 10 6 0.000162594 -0.000033496 0.000131341 11 6 0.000020013 0.000010203 -0.000024877 12 1 0.000020199 -0.000018142 0.000028829 13 1 0.000010000 -0.000009235 0.000025587 14 1 -0.000005731 0.000006131 -0.000005318 15 8 -0.000394383 -0.000153154 0.000112627 16 8 -0.000093335 0.000028205 -0.000112264 17 16 -0.000361303 -0.000184102 -0.000051516 18 1 0.000018096 0.000006085 -0.000024304 19 1 0.000002789 0.000012195 -0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394383 RMS 0.000101462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032501242 at pt 287 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.23742 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380488 -0.432866 1.812445 2 6 0 0.650669 -0.232067 0.971806 3 6 0 1.032456 1.116585 0.474976 4 6 0 0.300054 2.215419 0.723318 5 1 0 1.125763 -2.362589 0.817272 6 1 0 -0.980297 0.365260 2.225613 7 6 0 1.453299 -1.372783 0.498734 8 6 0 2.254849 1.211570 -0.340753 9 1 0 0.562756 3.199188 0.361295 10 6 0 2.958930 0.122585 -0.704540 11 6 0 2.536525 -1.208459 -0.284834 12 1 0 2.555570 2.213830 -0.647270 13 1 0 3.855505 0.192884 -1.317992 14 1 0 3.129925 -2.053708 -0.631557 15 8 0 -2.315159 1.018677 -0.506568 16 8 0 -1.863839 -1.459185 -1.260416 17 16 0 -2.247859 -0.386877 -0.433535 18 1 0 -0.626960 2.208915 1.281372 19 1 0 -0.656523 -1.406876 2.187756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345467 0.000000 3 C 2.487174 1.487099 0.000000 4 C 2.943255 2.484927 1.343698 0.000000 5 H 2.642535 2.188314 3.497217 4.652825 0.000000 6 H 1.080501 2.142168 2.771353 2.705416 3.722911 7 C 2.443779 1.472835 2.524802 3.775660 1.090166 8 C 3.779607 2.525924 1.472643 2.441553 3.923069 9 H 4.023352 3.486253 2.137937 1.080682 5.608765 10 C 4.218465 2.874714 2.467913 3.672650 3.442746 11 C 3.675471 2.467576 2.871474 4.212020 2.130001 12 H 4.655709 3.497493 2.187065 2.639293 5.013266 13 H 5.304228 3.961657 3.469518 4.571523 4.305959 14 H 4.574196 3.469273 3.959109 5.298047 2.492224 15 O 3.350784 3.542046 3.489920 3.127963 5.002545 16 O 3.563164 3.579300 4.246728 4.703228 3.751087 17 S 2.921236 3.224967 3.721056 3.821272 4.104787 18 H 2.705882 2.772465 2.144090 1.082045 4.917934 19 H 1.079699 2.137163 3.486277 4.022517 2.442981 6 7 8 9 10 6 H 0.000000 7 C 3.453302 0.000000 8 C 4.215287 2.833038 0.000000 9 H 3.726639 4.659922 2.703086 0.000000 10 C 4.915505 2.439450 1.346834 4.042665 0.000000 11 C 4.598583 1.346981 2.437008 4.872432 1.458169 12 H 4.916606 3.923279 1.090371 2.441196 2.130560 13 H 5.997652 3.394466 2.134202 4.764458 1.088628 14 H 5.559564 2.133610 3.392988 5.930348 2.184220 15 O 3.110245 4.575039 4.577081 3.713516 5.353334 16 O 4.032573 3.755726 4.994227 5.497158 5.105888 17 S 3.040312 3.942043 4.778914 4.625059 5.238668 18 H 2.101310 4.215277 3.454100 1.800723 4.599481 19 H 1.801868 2.702833 4.661084 5.102786 4.876077 11 12 13 14 15 11 C 0.000000 12 H 3.441480 0.000000 13 H 2.184236 2.494779 0.000000 14 H 1.089397 4.306043 2.458624 0.000000 15 O 5.343045 5.017189 6.278330 6.253328 0.000000 16 O 4.514181 5.779114 5.953448 5.068195 2.629026 17 S 4.856689 5.466469 6.194306 5.633657 1.409059 18 H 4.913154 3.721314 5.559997 5.995285 2.731925 19 H 4.043343 5.609316 5.933624 4.764882 3.986699 16 17 18 19 16 O 0.000000 17 S 1.407497 0.000000 18 H 4.630931 3.508043 0.000000 19 H 3.653798 3.231705 3.727782 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): 1.5022151 0.6785791 0.5874216 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 329.5620182738 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.128449661899E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=1.69D-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 6 0.000076494 0.000093229 0.000001112 2 6 0.000052895 0.000044807 -0.000033204 3 6 0.000127089 0.000054792 -0.000008325 4 6 0.000101447 0.000038126 -0.000100655 5 1 -0.000005046 0.000022735 -0.000022929 6 1 0.000014786 0.000005900 0.000001958 7 6 -0.000024519 0.000021260 -0.000096769 8 6 0.000203002 0.000014746 0.000143011 9 1 0.000010583 -0.000000465 -0.000003494 10 6 0.000157838 -0.000033275 0.000132952 11 6 0.000023468 0.000014151 -0.000019176 12 1 0.000017177 -0.000019180 0.000028948 13 1 0.000007807 -0.000009354 0.000027131 14 1 -0.000004358 0.000006441 -0.000004655 15 8 -0.000352043 -0.000140177 0.000121016 16 8 -0.000092160 0.000036025 -0.000101878 17 16 -0.000336163 -0.000164740 -0.000035952 18 1 0.000019069 0.000004051 -0.000027775 19 1 0.000002634 0.000010928 -0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352043 RMS 0.000094004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037935615 at pt 382 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.50307 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375812 -0.427225 1.812602 2 6 0 0.653780 -0.228980 0.969587 3 6 0 1.039942 1.119147 0.474632 4 6 0 0.305925 2.218366 0.716142 5 1 0 1.117001 -2.361387 0.804537 6 1 0 -0.971910 0.372550 2.227946 7 6 0 1.451318 -1.371720 0.492711 8 6 0 2.268624 1.212552 -0.331869 9 1 0 0.572162 3.201873 0.356063 10 6 0 2.969916 0.121979 -0.696277 11 6 0 2.538356 -1.209095 -0.285900 12 1 0 2.576037 2.214860 -0.631439 13 1 0 3.870900 0.190922 -1.303396 14 1 0 3.128280 -2.055673 -0.635269 15 8 0 -2.331834 1.014049 -0.500341 16 8 0 -1.868113 -1.458184 -1.265840 17 16 0 -2.256007 -0.391275 -0.433968 18 1 0 -0.625941 2.212435 1.266158 19 1 0 -0.654624 -1.400694 2.187180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345376 0.000000 3 C 2.487125 1.487128 0.000000 4 C 2.943831 2.484903 1.343648 0.000000 5 H 2.643043 2.188373 3.496984 4.651860 0.000000 6 H 1.080501 2.142002 2.771112 2.706556 3.723447 7 C 2.443889 1.472866 2.524673 3.774992 1.090158 8 C 3.778978 2.525773 1.472695 2.441758 3.923098 9 H 4.023743 3.486234 2.137902 1.080660 5.607838 10 C 4.217819 2.874502 2.467827 3.672412 3.442796 11 C 3.675243 2.467489 2.871300 4.211333 2.130042 12 H 4.654822 3.497244 2.187138 2.639962 5.013268 13 H 5.303406 3.961392 3.469482 4.571445 4.305998 14 H 4.574121 3.469225 3.958853 5.297113 2.492337 15 O 3.354549 3.552422 3.511479 3.144516 4.999074 16 O 3.573044 3.587202 4.257776 4.708684 3.743413 17 S 2.929761 3.234682 3.737674 3.833598 4.097856 18 H 2.707207 2.772390 2.144051 1.082093 4.916380 19 H 1.079669 2.137139 3.486254 4.022959 2.444031 6 7 8 9 10 6 H 0.000000 7 C 3.453340 0.000000 8 C 4.214181 2.833088 0.000000 9 H 3.727354 4.659329 2.703448 0.000000 10 C 4.914453 2.439460 1.346830 4.042572 0.000000 11 C 4.598151 1.346972 2.437056 4.871825 1.458222 12 H 4.915091 3.923297 1.090351 2.442309 2.130609 13 H 5.996346 3.394440 2.134216 4.764588 1.088632 14 H 5.559301 2.133619 3.392986 5.929441 2.184255 15 O 3.115198 4.581516 4.607820 3.735397 5.379845 16 O 4.044911 3.757472 5.011759 5.504692 5.121312 17 S 3.052559 3.945158 4.801560 4.640409 5.257614 18 H 2.104734 4.214190 3.454267 1.800752 4.599058 19 H 1.801868 2.703157 4.660477 5.103098 4.875463 11 12 13 14 15 11 C 0.000000 12 H 3.441552 0.000000 13 H 2.184266 2.494898 0.000000 14 H 1.089387 4.306093 2.458672 0.000000 15 O 5.357902 5.054338 6.308434 6.265321 0.000000 16 O 4.520984 5.800361 5.971367 5.071347 2.629251 17 S 4.865869 5.493595 6.215613 5.639264 1.408933 18 H 4.912080 3.722035 5.559739 5.993859 2.732530 19 H 4.043260 5.608387 5.932767 4.765036 3.983313 16 17 18 19 16 O 0.000000 17 S 1.407398 0.000000 18 H 4.628979 3.510961 0.000000 19 H 3.660493 3.233229 3.728780 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): 1.5047402 0.6748155 0.5839742 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 329.3366785431 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.128919739943E-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 6 0.000070635 0.000082002 -0.000004391 2 6 0.000047289 0.000038383 -0.000036657 3 6 0.000112639 0.000054835 -0.000016285 4 6 0.000081787 0.000022151 -0.000116174 5 1 -0.000003343 0.000023547 -0.000023117 6 1 0.000013882 0.000004703 0.000001195 7 6 -0.000018049 0.000018743 -0.000097018 8 6 0.000186191 0.000015330 0.000141715 9 1 0.000008164 -0.000001139 -0.000005120 10 6 0.000153630 -0.000033040 0.000134652 11 6 0.000026602 0.000017651 -0.000013632 12 1 0.000014264 -0.000020051 0.000029127 13 1 0.000005456 -0.000009475 0.000028769 14 1 -0.000003049 0.000006600 -0.000004047 15 8 -0.000313801 -0.000127707 0.000128779 16 8 -0.000091533 0.000043190 -0.000092671 17 16 -0.000314026 -0.000147360 -0.000022183 18 1 0.000020722 0.000001945 -0.000031314 19 1 0.000002540 0.000009695 -0.000001630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314026 RMS 0.000087754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044301666 at pt 50 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.76871 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371242 -0.422015 1.812393 2 6 0 0.656735 -0.226168 0.966991 3 6 0 1.046982 1.121448 0.473778 4 6 0 0.310694 2.220772 0.707494 5 1 0 1.108398 -2.360264 0.791250 6 1 0 -0.963682 0.379310 2.229975 7 6 0 1.449480 -1.370736 0.486429 8 6 0 2.282366 1.213515 -0.322670 9 1 0 0.580223 3.204015 0.349213 10 6 0 2.981277 0.121517 -0.687374 11 6 0 2.540613 -1.209601 -0.286730 12 1 0 2.596395 2.215885 -0.614997 13 1 0 3.886966 0.189243 -1.287595 14 1 0 3.127337 -2.057341 -0.638625 15 8 0 -2.347612 1.009666 -0.493327 16 8 0 -1.872606 -1.456794 -1.271175 17 16 0 -2.264111 -0.395431 -0.434073 18 1 0 -0.626398 2.215146 1.248676 19 1 0 -0.652647 -1.394972 2.186280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345287 0.000000 3 C 2.487072 1.487151 0.000000 4 C 2.944514 2.484873 1.343598 0.000000 5 H 2.643649 2.188436 3.496696 4.650725 0.000000 6 H 1.080500 2.141841 2.770878 2.707945 3.724072 7 C 2.444029 1.472895 2.524508 3.774206 1.090147 8 C 3.778239 2.525587 1.472745 2.441985 3.923126 9 H 4.024211 3.486210 2.137865 1.080638 5.606744 10 C 4.217066 2.874249 2.467718 3.672130 3.442854 11 C 3.674984 2.467378 2.871079 4.210520 2.130096 12 H 4.653774 3.496940 2.187214 2.640726 5.013264 13 H 5.302442 3.961075 3.469430 4.571346 4.306045 14 H 4.574040 3.469160 3.958537 5.296014 2.492473 15 O 3.357394 3.561729 3.531439 3.158376 4.995055 16 O 3.582353 3.594634 4.268043 4.712369 3.735805 17 S 2.937732 3.243912 3.753459 3.844127 4.090942 18 H 2.708782 2.772325 2.144025 1.082151 4.914584 19 H 1.079641 2.137112 3.486225 4.023485 2.445236 6 7 8 9 10 6 H 0.000000 7 C 3.453398 0.000000 8 C 4.212923 2.833142 0.000000 9 H 3.728253 4.658625 2.703851 0.000000 10 C 4.913256 2.439474 1.346828 4.042446 0.000000 11 C 4.597665 1.346964 2.437104 4.871095 1.458278 12 H 4.913351 3.923316 1.090328 2.443573 2.130669 13 H 5.994848 3.394412 2.134234 4.764718 1.088634 14 H 5.559008 2.133631 3.392978 5.928362 2.184292 15 O 3.119133 4.587389 4.637604 3.754631 5.405878 16 O 4.056535 3.759366 5.029315 5.510460 5.137321 17 S 3.064065 3.948328 4.824061 4.654007 5.276883 18 H 2.108792 4.212937 3.454461 1.800786 4.598575 19 H 1.801867 2.703519 4.659757 5.103476 4.874734 11 12 13 14 15 11 C 0.000000 12 H 3.441631 0.000000 13 H 2.184298 2.495043 0.000000 14 H 1.089375 4.306149 2.458726 0.000000 15 O 5.372390 5.090479 6.338289 6.277158 0.000000 16 O 4.528436 5.821608 5.990190 5.075451 2.629469 17 S 4.875444 5.520527 6.237474 5.645484 1.408823 18 H 4.910837 3.722858 5.559443 5.992209 2.729530 19 H 4.043148 5.607291 5.931747 4.765197 3.979382 16 17 18 19 16 O 0.000000 17 S 1.407305 0.000000 18 H 4.624481 3.511247 0.000000 19 H 3.666894 3.234524 3.729978 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): 1.5078755 0.6711566 0.5806228 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 329.1283026191 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 0.000066 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.129362931917E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=9.22D-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 6 0.000065522 0.000071731 -0.000009281 2 6 0.000042392 0.000032690 -0.000039793 3 6 0.000098960 0.000056436 -0.000023615 4 6 0.000064827 0.000005892 -0.000130875 5 1 -0.000001699 0.000024126 -0.000023264 6 1 0.000013005 0.000003706 0.000000507 7 6 -0.000011334 0.000016326 -0.000097501 8 6 0.000170225 0.000016154 0.000141090 9 1 0.000006028 -0.000001794 -0.000006671 10 6 0.000149964 -0.000032596 0.000136449 11 6 0.000029462 0.000020631 -0.000008171 12 1 0.000011503 -0.000020682 0.000029297 13 1 0.000003009 -0.000009554 0.000030446 14 1 -0.000001812 0.000006605 -0.000003477 15 8 -0.000279359 -0.000115932 0.000136087 16 8 -0.000091389 0.000049766 -0.000084594 17 16 -0.000294743 -0.000131786 -0.000009948 18 1 0.000022945 -0.000000223 -0.000034822 19 1 0.000002493 0.000008504 -0.000001865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294743 RMS 0.000082664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051112104 at pt 101 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.03433 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.366797 -0.417285 1.811815 2 6 0 0.659522 -0.223658 0.964029 3 6 0 1.053526 1.123466 0.472406 4 6 0 0.314330 2.222598 0.697390 5 1 0 1.100061 -2.359235 0.777504 6 1 0 -0.955675 0.385481 2.231660 7 6 0 1.447826 -1.369842 0.479937 8 6 0 2.295968 1.214460 -0.313203 9 1 0 0.586877 3.205583 0.340751 10 6 0 2.992941 0.121211 -0.677865 11 6 0 2.543308 -1.209970 -0.287302 12 1 0 2.616471 2.216911 -0.598032 13 1 0 3.903592 0.187873 -1.270651 14 1 0 3.127149 -2.058690 -0.641583 15 8 0 -2.362379 1.005571 -0.485554 16 8 0 -1.877312 -1.455014 -1.276395 17 16 0 -2.272132 -0.399314 -0.433855 18 1 0 -0.628317 2.216985 1.228978 19 1 0 -0.650584 -1.389761 2.185072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345200 0.000000 3 C 2.487016 1.487171 0.000000 4 C 2.945311 2.484839 1.343547 0.000000 5 H 2.644361 2.188505 3.496350 4.649408 0.000000 6 H 1.080499 2.141682 2.770647 2.709594 3.724793 7 C 2.444202 1.472924 2.524305 3.773291 1.090131 8 C 3.777381 2.525363 1.472794 2.442239 3.923154 9 H 4.024761 3.486180 2.137827 1.080617 5.605472 10 C 4.216198 2.873951 2.467584 3.671800 3.442922 11 C 3.674691 2.467243 2.870807 4.209571 2.130161 12 H 4.652552 3.496579 2.187294 2.641591 5.013254 13 H 5.301324 3.960700 3.469360 4.571224 4.306099 14 H 4.573952 3.469080 3.958157 5.294736 2.492634 15 O 3.359281 3.569899 3.549647 3.169430 4.990563 16 O 3.591041 3.601564 4.277462 4.714229 3.728386 17 S 2.945107 3.252619 3.768312 3.852782 4.084160 18 H 2.710621 2.772267 2.144010 1.082221 4.912526 19 H 1.079613 2.137082 3.486191 4.024102 2.446607 6 7 8 9 10 6 H 0.000000 7 C 3.453478 0.000000 8 C 4.211498 2.833202 0.000000 9 H 3.729341 4.657803 2.704296 0.000000 10 C 4.911898 2.439493 1.346828 4.042286 0.000000 11 C 4.597120 1.346958 2.437152 4.870234 1.458339 12 H 4.911366 3.923334 1.090302 2.445002 2.130742 13 H 5.993138 3.394381 2.134255 4.764849 1.088634 14 H 5.558682 2.133646 3.392964 5.927102 2.184329 15 O 3.121952 4.592649 4.666212 3.771067 5.431255 16 O 4.067344 3.761449 5.046790 5.514396 5.153842 17 S 3.074725 3.951586 4.846273 4.665752 5.296365 18 H 2.113514 4.211503 3.454681 1.800826 4.598025 19 H 1.801869 2.703924 4.658917 5.103922 4.873881 11 12 13 14 15 11 C 0.000000 12 H 3.441717 0.000000 13 H 2.184333 2.495214 0.000000 14 H 1.089362 4.306211 2.458787 0.000000 15 O 5.386436 5.125323 6.367684 6.288796 0.000000 16 O 4.536544 5.842712 6.009822 5.080555 2.629676 17 S 4.885397 5.547074 6.259759 5.652338 1.408730 18 H 4.909412 3.723790 5.559104 5.990319 2.722887 19 H 4.043007 5.606014 5.930553 4.765366 3.974934 16 17 18 19 16 O 0.000000 17 S 1.407217 0.000000 18 H 4.617408 3.508869 0.000000 19 H 3.672992 3.235612 3.731384 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): 1.5116097 0.6676192 0.5773868 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 328.9379220751 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 0.000072 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.129784871381E-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 6 0.000060930 0.000062335 -0.000013797 2 6 0.000038129 0.000027723 -0.000042728 3 6 0.000086008 0.000059267 -0.000030336 4 6 0.000050501 -0.000010429 -0.000144687 5 1 -0.000000156 0.000024396 -0.000023327 6 1 0.000012125 0.000002910 -0.000000111 7 6 -0.000004454 0.000014036 -0.000098089 8 6 0.000155191 0.000017092 0.000140871 9 1 0.000004183 -0.000002445 -0.000008136 10 6 0.000146770 -0.000031760 0.000138296 11 6 0.000032114 0.000023042 -0.000002735 12 1 0.000008957 -0.000021007 0.000029400 13 1 0.000000556 -0.000009549 0.000032084 14 1 -0.000000653 0.000006465 -0.000002919 15 8 -0.000248418 -0.000104983 0.000143033 16 8 -0.000091661 0.000055743 -0.000077623 17 16 -0.000278134 -0.000117794 0.000001028 18 1 0.000025544 -0.000002408 -0.000038161 19 1 0.000002469 0.000007366 -0.000002062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278134 RMS 0.000078656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058136303 at pt 101 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.29996 # 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 6 0 -0.362509 -0.413067 1.810857 2 6 0 0.662134 -0.221473 0.960722 3 6 0 1.059537 1.125191 0.470523 4 6 0 0.316846 2.223825 0.685901 5 1 0 1.092095 -2.358312 0.763413 6 1 0 -0.947964 0.391023 2.232946 7 6 0 1.446401 -1.369049 0.473294 8 6 0 2.309323 1.215387 -0.303533 9 1 0 0.592118 3.206563 0.330740 10 6 0 3.004824 0.121069 -0.667804 11 6 0 2.546447 -1.210198 -0.287593 12 1 0 2.636091 2.217941 -0.580665 13 1 0 3.920648 0.186829 -1.252662 14 1 0 3.127755 -2.059709 -0.644095 15 8 0 -2.376051 1.001793 -0.477068 16 8 0 -1.882218 -1.452853 -1.281479 17 16 0 -2.280039 -0.402903 -0.433322 18 1 0 -0.631620 2.217917 1.207201 19 1 0 -0.648443 -1.385096 2.183563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345114 0.000000 3 C 2.486955 1.487187 0.000000 4 C 2.946226 2.484800 1.343493 0.000000 5 H 2.645182 2.188579 3.495945 4.647902 0.000000 6 H 1.080499 2.141523 2.770414 2.711504 3.725615 7 C 2.444408 1.472953 2.524065 3.772246 1.090111 8 C 3.776400 2.525101 1.472842 2.442518 3.923180 9 H 4.025393 3.486146 2.137787 1.080597 5.604018 10 C 4.215209 2.873608 2.467426 3.671420 3.442999 11 C 3.674362 2.467084 2.870484 4.208482 2.130239 12 H 4.651149 3.496157 2.187378 2.642560 5.013238 13 H 5.300043 3.960264 3.469272 4.571080 4.306160 14 H 4.573856 3.468982 3.957712 5.293275 2.492820 15 O 3.360176 3.576897 3.566009 3.177665 4.985693 16 O 3.599057 3.607976 4.285994 4.714279 3.721288 17 S 2.951841 3.260776 3.782165 3.859556 4.077633 18 H 2.712729 2.772214 2.144004 1.082301 4.910194 19 H 1.079587 2.137047 3.486150 4.024809 2.448151 6 7 8 9 10 6 H 0.000000 7 C 3.453579 0.000000 8 C 4.209896 2.833267 0.000000 9 H 3.730617 4.656860 2.704788 0.000000 10 C 4.910372 2.439515 1.346828 4.042093 0.000000 11 C 4.596513 1.346953 2.437200 4.869242 1.458403 12 H 4.909123 3.923352 1.090272 2.446602 2.130828 13 H 5.991205 3.394345 2.134279 4.764984 1.088631 14 H 5.558321 2.133664 3.392943 5.925655 2.184368 15 O 3.123564 4.597306 4.693450 3.784652 5.455811 16 O 4.077241 3.763769 5.064080 5.516498 5.170784 17 S 3.084434 3.954965 4.868055 4.675609 5.315948 18 H 2.118907 4.209882 3.454928 1.800872 4.597405 19 H 1.801875 2.704375 4.657954 5.104438 4.872902 11 12 13 14 15 11 C 0.000000 12 H 3.441811 0.000000 13 H 2.184370 2.495413 0.000000 14 H 1.089349 4.306280 2.458854 0.000000 15 O 5.399981 5.158616 6.396416 6.300204 0.000000 16 O 4.545302 5.863530 6.030145 5.086685 2.629873 17 S 4.895705 5.573048 6.282327 5.659830 1.408652 18 H 4.907798 3.724835 5.558722 5.988178 2.712704 19 H 4.042835 5.604551 5.929180 4.765545 3.969991 16 17 18 19 16 O 0.000000 17 S 1.407134 0.000000 18 H 4.607828 3.503898 0.000000 19 H 3.678764 3.236495 3.732997 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): 1.5159185 0.6642165 0.5742816 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 328.7661137221 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000439 0.000133 -0.000154 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.130190568234E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 6 0.000056631 0.000053724 -0.000018147 2 6 0.000034461 0.000023433 -0.000045549 3 6 0.000073814 0.000062833 -0.000036486 4 6 0.000038659 -0.000026403 -0.000157447 5 1 0.000001250 0.000024312 -0.000023271 6 1 0.000011215 0.000002311 -0.000000677 7 6 0.000002488 0.000011907 -0.000098616 8 6 0.000141194 0.000018001 0.000140765 9 1 0.000002616 -0.000003105 -0.000009506 10 6 0.000143955 -0.000030394 0.000140120 11 6 0.000034636 0.000024854 0.000002693 12 1 0.000006683 -0.000020986 0.000029377 13 1 -0.000001796 -0.000009423 0.000033602 14 1 0.000000421 0.000006201 -0.000002347 15 8 -0.000220688 -0.000095080 0.000149635 16 8 -0.000092307 0.000061191 -0.000071630 17 16 -0.000263963 -0.000105128 0.000010898 18 1 0.000028283 -0.000004537 -0.000041160 19 1 0.000002447 0.000006290 -0.000002253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263963 RMS 0.000075617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064847688 at pt 101 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.56559 # 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 6 0 -0.358412 -0.409378 1.809504 2 6 0 0.664568 -0.219618 0.957093 3 6 0 1.065000 1.126618 0.468147 4 6 0 0.318302 2.224453 0.673142 5 1 0 1.084602 -2.357500 0.749107 6 1 0 -0.940626 0.395919 2.233771 7 6 0 1.445243 -1.368359 0.466565 8 6 0 2.322338 1.216299 -0.293731 9 1 0 0.595996 3.206961 0.319295 10 6 0 3.016839 0.121096 -0.657256 11 6 0 2.550027 -1.210283 -0.287584 12 1 0 2.655100 2.218980 -0.563032 13 1 0 3.937995 0.186120 -1.233756 14 1 0 3.129178 -2.060394 -0.646118 15 8 0 -2.388585 0.998349 -0.467931 16 8 0 -1.887312 -1.450328 -1.286412 17 16 0 -2.287806 -0.406185 -0.432491 18 1 0 -0.636167 2.217940 1.183557 19 1 0 -0.646248 -1.380996 2.181744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345029 0.000000 3 C 2.486890 1.487200 0.000000 4 C 2.947257 2.484756 1.343436 0.000000 5 H 2.646112 2.188658 3.495483 4.646211 0.000000 6 H 1.080499 2.141364 2.770177 2.713668 3.726539 7 C 2.444648 1.472982 2.523787 3.771070 1.090087 8 C 3.775294 2.524801 1.472889 2.442822 3.923205 9 H 4.026106 3.486106 2.137744 1.080576 5.602383 10 C 4.214098 2.873219 2.467242 3.670991 3.443084 11 C 3.673995 2.466899 2.870112 4.207256 2.130329 12 H 4.649565 3.495677 2.187465 2.643631 5.013217 13 H 5.298600 3.959768 3.469166 4.570912 4.306227 14 H 4.573753 3.468868 3.957204 5.291633 2.493033 15 O 3.360062 3.582720 3.580495 3.183177 4.980556 16 O 3.606357 3.613870 4.293632 4.712600 3.714643 17 S 2.957890 3.268374 3.794989 3.864515 4.071479 18 H 2.715098 2.772163 2.144006 1.082393 4.907590 19 H 1.079562 2.137009 3.486103 4.025605 2.449868 6 7 8 9 10 6 H 0.000000 7 C 3.453703 0.000000 8 C 4.208114 2.833338 0.000000 9 H 3.732075 4.655799 2.705327 0.000000 10 C 4.908675 2.439542 1.346830 4.041868 0.000000 11 C 4.595843 1.346950 2.437249 4.868119 1.458472 12 H 4.906618 3.923370 1.090240 2.448370 2.130927 13 H 5.989048 3.394305 2.134306 4.765124 1.088627 14 H 5.557926 2.133685 3.392917 5.924024 2.184409 15 O 3.123892 4.601394 4.719178 3.795447 5.479418 16 O 4.086139 3.766373 5.081090 5.516834 5.188054 17 S 3.093092 3.958501 4.889288 4.683623 5.335522 18 H 2.124948 4.208074 3.455201 1.800927 4.596716 19 H 1.801886 2.704872 4.656869 5.105021 4.871797 11 12 13 14 15 11 C 0.000000 12 H 3.441912 0.000000 13 H 2.184408 2.495638 0.000000 14 H 1.089335 4.306355 2.458928 0.000000 15 O 5.412991 5.190158 6.424314 6.311368 0.000000 16 O 4.554696 5.883928 6.051027 5.093852 2.630058 17 S 4.906342 5.598290 6.305033 5.667959 1.408591 18 H 4.905996 3.725991 5.558296 5.985789 2.699220 19 H 4.042635 5.602904 5.927628 4.765735 3.964568 16 17 18 19 16 O 0.000000 17 S 1.407057 0.000000 18 H 4.595901 3.496507 0.000000 19 H 3.684176 3.237158 3.734812 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): 1.5207657 0.6609562 0.5713168 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 328.6128659265 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.130584235505E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 6 0.000052418 0.000045811 -0.000022508 2 6 0.000031361 0.000019738 -0.000048319 3 6 0.000062507 0.000066533 -0.000042101 4 6 0.000029090 -0.000041498 -0.000168915 5 1 0.000002496 0.000023858 -0.000023071 6 1 0.000010258 0.000001876 -0.000001209 7 6 0.000009401 0.000009980 -0.000098905 8 6 0.000128328 0.000018742 0.000140460 9 1 0.000001320 -0.000003759 -0.000010760 10 6 0.000141419 -0.000028418 0.000141851 11 6 0.000037103 0.000026080 0.000008130 12 1 0.000004709 -0.000020613 0.000029169 13 1 -0.000003961 -0.000009157 0.000034909 14 1 0.000001402 0.000005844 -0.000001748 15 8 -0.000195920 -0.000086354 0.000155811 16 8 -0.000093265 0.000066111 -0.000066510 17 16 -0.000251979 -0.000093542 0.000019819 18 1 0.000030895 -0.000006528 -0.000043644 19 1 0.000002418 0.000005298 -0.000002459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251979 RMS 0.000073393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070768071 at pt 101 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.83123 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001464 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648433 -0.611561 1.552382 2 6 0 0.531076 -0.325732 0.897242 3 6 0 0.802677 1.003864 0.369987 4 6 0 -0.104647 2.022265 0.532744 5 1 0 1.256000 -2.383708 0.959358 6 1 0 -1.201678 0.136748 2.108594 7 6 0 1.468468 -1.391734 0.561987 8 6 0 1.974966 1.182603 -0.477389 9 1 0 -0.039450 2.945234 -0.031389 10 6 0 2.820075 0.157994 -0.745686 11 6 0 2.557486 -1.160598 -0.211051 12 1 0 2.149340 2.180914 -0.879563 13 1 0 3.703530 0.290235 -1.366348 14 1 0 3.261095 -1.956594 -0.455555 15 8 0 -1.709592 1.146873 -0.421624 16 8 0 -1.774212 -1.370150 -1.137637 17 16 0 -2.019403 -0.269367 -0.262458 18 1 0 -0.842507 2.051462 1.328146 19 1 0 -0.876690 -1.618845 1.878022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379183 0.000000 3 C 2.472525 1.455882 0.000000 4 C 2.876179 2.459694 1.373632 0.000000 5 H 2.668154 2.182805 3.468214 4.630978 0.000000 6 H 1.084168 2.164185 2.791431 2.691088 3.703191 7 C 2.463904 1.458581 2.493799 3.759113 1.089523 8 C 3.771103 2.499901 1.457483 2.459714 3.911487 9 H 3.940809 3.447763 2.153879 1.083683 5.572916 10 C 4.231298 2.858797 2.455630 3.696469 3.437115 11 C 3.699872 2.455942 2.846376 4.215543 2.135350 12 H 4.641100 3.472620 2.181816 2.664627 5.001546 13 H 5.317123 3.945595 3.455296 4.594419 4.306888 14 H 4.596231 3.455832 3.935690 5.304363 2.490946 15 O 2.848657 2.988071 2.637915 2.062275 4.813195 16 O 3.013144 3.247444 3.814345 4.133533 3.821893 17 S 2.300065 2.802325 3.159943 3.090342 4.085527 18 H 2.679485 2.779111 2.173053 1.085336 4.920414 19 H 1.082942 2.148458 3.460209 3.957715 2.444857 6 7 8 9 10 6 H 0.000000 7 C 3.443535 0.000000 8 C 4.227552 2.822065 0.000000 9 H 3.717242 4.629816 2.713606 0.000000 10 C 4.931720 2.436905 1.354996 4.056576 0.000000 11 C 4.603822 1.355349 2.429168 4.861503 1.446884 12 H 4.933256 3.912220 1.090310 2.468681 2.135419 13 H 6.013306 3.397498 2.138808 4.779229 1.087751 14 H 5.556374 2.137281 3.392515 5.924646 2.179486 15 O 2.771341 4.184743 3.685154 2.485108 4.647664 16 O 3.624438 3.661169 4.583537 4.780766 4.857605 17 S 2.540766 3.755617 4.255514 3.782495 4.882284 18 H 2.098626 4.217013 3.457315 1.814404 4.615247 19 H 1.800247 2.698758 4.639829 5.017732 4.868991 11 12 13 14 15 11 C 0.000000 12 H 3.432083 0.000000 13 H 2.180148 2.495423 0.000000 14 H 1.090164 4.305201 2.464453 0.000000 15 O 4.855586 4.021232 5.561315 5.860067 0.000000 16 O 4.434645 5.298199 5.728424 5.115024 2.617681 17 S 4.663137 4.874742 5.855227 5.546862 1.458442 18 H 4.924064 3.720468 5.570338 6.007133 2.152165 19 H 4.045711 5.585633 5.928654 4.762449 3.692058 16 17 18 19 16 O 0.000000 17 S 1.427508 0.000000 18 H 4.319212 3.049813 0.000000 19 H 3.156200 2.776426 3.711427 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): 1.6664234 0.8141103 0.6909417 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 341.4283109480 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= -0.018721 -0.009105 -0.006759 Rot= 0.999990 0.002502 -0.001694 -0.003144 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.558123729246E-02 A.U. after 18 cycles NFock= 17 Conv=0.75D-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=2.45D-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=3.06D-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 6 -0.001604788 0.000016039 -0.001430490 2 6 0.000345315 0.000146314 -0.000563960 3 6 0.000161891 -0.000772154 -0.000286082 4 6 -0.002421076 -0.000878294 -0.001287189 5 1 -0.000001267 0.000008439 0.000005992 6 1 0.000096364 -0.000091015 0.000040992 7 6 -0.000199233 0.000172506 0.000190491 8 6 -0.000409359 0.000043445 0.000198724 9 1 -0.000157388 -0.000121147 -0.000121480 10 6 0.000027668 -0.000189719 0.000127630 11 6 0.000146309 0.000234898 -0.000062355 12 1 -0.000024025 -0.000004119 0.000005397 13 1 -0.000003726 0.000014429 0.000013529 14 1 -0.000001342 0.000005774 0.000008222 15 8 0.002424694 0.001283241 0.001150579 16 8 0.000264192 0.000303261 0.000128929 17 16 0.001207719 -0.000231473 0.001947097 18 1 0.000190516 0.000065531 0.000009075 19 1 -0.000042463 -0.000005957 -0.000075100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002424694 RMS 0.000713002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003891 at pt 36 Maximum DWI gradient std dev = 0.072245137 at pt 42 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 = 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 6 0 -0.660156 -0.611341 1.538954 2 6 0 0.531901 -0.325149 0.893690 3 6 0 0.801877 0.999458 0.367825 4 6 0 -0.122629 2.013123 0.521016 5 1 0 1.255802 -2.382556 0.960105 6 1 0 -1.197957 0.134532 2.113766 7 6 0 1.467721 -1.390448 0.563037 8 6 0 1.972481 1.182406 -0.476145 9 1 0 -0.060188 2.932530 -0.049990 10 6 0 2.820038 0.157367 -0.744704 11 6 0 2.558140 -1.159239 -0.211096 12 1 0 2.147063 2.180603 -0.878296 13 1 0 3.703366 0.291886 -1.364935 14 1 0 3.260942 -1.956275 -0.454764 15 8 0 -1.693961 1.153498 -0.413713 16 8 0 -1.772468 -1.368260 -1.136900 17 16 0 -2.015314 -0.269197 -0.256080 18 1 0 -0.837411 2.053489 1.337521 19 1 0 -0.882893 -1.619228 1.867388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385377 0.000000 3 C 2.470578 1.450519 0.000000 4 C 2.865823 2.456585 1.380468 0.000000 5 H 2.672670 2.182056 3.463361 4.627620 0.000000 6 H 1.084419 2.166172 2.792085 2.687431 3.699676 7 C 2.467242 1.456005 2.488595 3.757029 1.089428 8 C 3.769473 2.494883 1.454671 2.464529 3.909654 9 H 3.929850 3.442902 2.157427 1.084092 5.567968 10 C 4.232937 2.855298 2.453531 3.702048 3.435755 11 C 3.704092 2.453957 2.842461 4.217391 2.136423 12 H 4.638807 3.468066 2.181158 2.671634 4.999649 13 H 5.318713 3.942120 3.452789 4.599750 4.306857 14 H 4.599867 3.453486 3.931923 5.306300 2.490815 15 O 2.827776 2.974922 2.619874 2.020337 4.805430 16 O 2.995056 3.243685 3.807563 4.111497 3.820556 17 S 2.275008 2.795247 3.152033 3.065146 4.079902 18 H 2.678304 2.780273 2.176822 1.085921 4.919602 19 H 1.083198 2.150435 3.456104 3.947745 2.445373 6 7 8 9 10 6 H 0.000000 7 C 3.440372 0.000000 8 C 4.225796 2.820329 0.000000 9 H 3.715528 4.625845 2.715932 0.000000 10 C 4.931090 2.436119 1.356901 4.059539 0.000000 11 C 4.602944 1.357112 2.428281 4.860470 1.444569 12 H 4.932343 3.910416 1.090231 2.474560 2.136405 13 H 6.012411 3.397856 2.139845 4.781885 1.087681 14 H 5.554332 2.138159 3.392920 5.924033 2.178519 15 O 2.769921 4.173959 3.667087 2.442635 4.634438 16 O 3.627021 3.659112 4.578988 4.755005 4.855148 17 S 2.539142 3.749625 4.249481 3.757133 4.878662 18 H 2.101177 4.215941 3.455960 1.817134 4.616045 19 H 1.798789 2.697973 4.636211 5.007163 4.867341 11 12 13 14 15 11 C 0.000000 12 H 3.430552 0.000000 13 H 2.179139 2.495225 0.000000 14 H 1.090216 4.305098 2.465436 0.000000 15 O 4.844602 4.003030 5.547822 5.850080 0.000000 16 O 4.433393 5.293773 5.726503 5.113344 2.624581 17 S 4.659473 4.869709 5.852151 5.542977 1.467030 18 H 4.924389 3.719287 5.570024 6.007245 2.147203 19 H 4.046282 5.581947 5.927397 4.762075 3.680933 16 17 18 19 16 O 0.000000 17 S 1.429251 0.000000 18 H 4.324980 3.053177 0.000000 19 H 3.143259 2.759362 3.711021 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): 1.6746785 0.8172199 0.6928342 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 341.7616406082 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= -0.000219 -0.000118 -0.000109 Rot= 1.000000 0.000021 0.000001 -0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.620757857678E-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=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-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=6.78D-09 Max=5.65D-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 6 -0.003652333 0.000089639 -0.003629292 2 6 0.000607481 0.000240827 -0.001201323 3 6 0.000143856 -0.001578771 -0.000677011 4 6 -0.005668293 -0.002428894 -0.003260695 5 1 -0.000005617 0.000023929 0.000013969 6 1 0.000170821 -0.000134944 0.000110082 7 6 -0.000358574 0.000410093 0.000399678 8 6 -0.000835929 0.000041933 0.000467599 9 1 -0.000437337 -0.000273629 -0.000375152 10 6 0.000044272 -0.000359611 0.000291908 11 6 0.000293595 0.000486282 -0.000110530 12 1 -0.000052051 -0.000007770 0.000027069 13 1 -0.000005846 0.000036304 0.000029498 14 1 -0.000006887 0.000008698 0.000014939 15 8 0.005994901 0.003009893 0.002969934 16 8 0.000647845 0.000669051 0.000281711 17 16 0.002933822 -0.000326524 0.004755135 18 1 0.000307916 0.000101736 0.000106809 19 1 -0.000121642 -0.000008243 -0.000214328 ------------------------------------------------------------------- Cartesian Forces: Max 0.005994901 RMS 0.001720316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004393 at pt 68 Maximum DWI gradient std dev = 0.039469880 at pt 20 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.53135 # 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 6 0 -0.671961 -0.610935 1.526005 2 6 0 0.533340 -0.324442 0.889976 3 6 0 0.801663 0.994739 0.365671 4 6 0 -0.141250 2.004065 0.509323 5 1 0 1.255500 -2.381436 0.960637 6 1 0 -1.192986 0.132047 2.120132 7 6 0 1.466878 -1.389072 0.564204 8 6 0 1.970047 1.182320 -0.474623 9 1 0 -0.078902 2.920949 -0.066698 10 6 0 2.820105 0.156434 -0.743737 11 6 0 2.558942 -1.157779 -0.211332 12 1 0 2.145005 2.180253 -0.877017 13 1 0 3.703075 0.293395 -1.363842 14 1 0 3.260609 -1.956113 -0.454242 15 8 0 -1.678466 1.161147 -0.405858 16 8 0 -1.770776 -1.366772 -1.136301 17 16 0 -2.011577 -0.269433 -0.249951 18 1 0 -0.830657 2.056859 1.347464 19 1 0 -0.887896 -1.619342 1.858310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392610 0.000000 3 C 2.469035 1.444690 0.000000 4 C 2.855438 2.453959 1.388690 0.000000 5 H 2.677578 2.181223 3.458108 4.624632 0.000000 6 H 1.084655 2.168379 2.793027 2.684271 3.695553 7 C 2.470869 1.452948 2.482837 3.755325 1.089324 8 C 3.768088 2.489295 1.451345 2.470018 3.907800 9 H 3.919519 3.438405 2.161625 1.084602 5.563392 10 C 4.234987 2.851238 2.451051 3.708575 3.434191 11 C 3.708923 2.451610 2.838009 4.219910 2.137711 12 H 4.636868 3.463124 2.180432 2.679541 4.997720 13 H 5.320712 3.938101 3.449824 4.605863 4.306803 14 H 4.603910 3.450691 3.927620 5.308871 2.490631 15 O 2.808099 2.962810 2.602688 1.977650 4.798474 16 O 2.977676 3.240555 3.801328 4.089741 3.819036 17 S 2.250603 2.789096 3.145066 3.040299 4.074294 18 H 2.678467 2.782152 2.180936 1.086531 4.919364 19 H 1.083485 2.152754 3.451956 3.937808 2.445557 6 7 8 9 10 6 H 0.000000 7 C 3.436509 0.000000 8 C 4.223814 2.818580 0.000000 9 H 3.715022 4.622094 2.717982 0.000000 10 C 4.930238 2.435266 1.359214 4.062656 0.000000 11 C 4.601776 1.359248 2.427382 4.859544 1.441811 12 H 4.931555 3.908588 1.090139 2.480122 2.137609 13 H 6.011283 3.398328 2.141093 4.784346 1.087623 14 H 5.551786 2.139214 3.393482 5.923534 2.177316 15 O 2.770445 4.163871 3.649222 2.402195 4.621769 16 O 3.631068 3.657132 4.574872 4.731918 4.852881 17 S 2.539404 3.743806 4.243983 3.734616 4.875484 18 H 2.105517 4.215044 3.453804 1.819791 4.616579 19 H 1.796940 2.696794 4.632464 4.997436 4.865522 11 12 13 14 15 11 C 0.000000 12 H 3.428840 0.000000 13 H 2.177895 2.494958 0.000000 14 H 1.090265 4.304978 2.466462 0.000000 15 O 4.834344 3.984909 5.534591 5.840728 0.000000 16 O 4.432348 5.289798 5.724594 5.111493 2.632953 17 S 4.656210 4.865321 5.849339 5.539184 1.477101 18 H 4.924745 3.717271 5.569174 6.007374 2.143646 19 H 4.046869 5.578300 5.926031 4.761450 3.671863 16 17 18 19 16 O 0.000000 17 S 1.430997 0.000000 18 H 4.332916 3.059075 0.000000 19 H 3.132246 2.744026 3.711966 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): 1.6823938 0.8201478 0.6945639 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 342.0689381714 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.747118848835E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-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=5.99D-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=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.83D-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 6 -0.006384441 0.000265753 -0.006516259 2 6 0.001083187 0.000371370 -0.002077309 3 6 0.000248868 -0.002684774 -0.001200004 4 6 -0.010240400 -0.004583870 -0.005979428 5 1 -0.000013796 0.000045237 0.000019735 6 1 0.000293358 -0.000189737 0.000243374 7 6 -0.000576600 0.000761555 0.000709487 8 6 -0.001373532 0.000057511 0.000916628 9 1 -0.000760933 -0.000469083 -0.000662681 10 6 0.000096003 -0.000666674 0.000510953 11 6 0.000530961 0.000843557 -0.000224018 12 1 -0.000087465 -0.000015745 0.000053199 13 1 -0.000014190 0.000062278 0.000040153 14 1 -0.000019390 0.000008008 0.000017616 15 8 0.010810552 0.005821627 0.005451529 16 8 0.001160281 0.000964048 0.000421055 17 16 0.004955861 -0.000779052 0.008360876 18 1 0.000488720 0.000189777 0.000279759 19 1 -0.000197044 -0.000001785 -0.000364666 ------------------------------------------------------------------- Cartesian Forces: Max 0.010810552 RMS 0.003092528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004739 at pt 68 Maximum DWI gradient std dev = 0.017362961 at pt 11 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.79703 # 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 6 0 -0.683756 -0.610401 1.513557 2 6 0 0.535279 -0.323739 0.886155 3 6 0 0.801962 0.989839 0.363472 4 6 0 -0.160397 1.995110 0.497687 5 1 0 1.255157 -2.380377 0.961005 6 1 0 -1.187145 0.129320 2.127144 7 6 0 1.465946 -1.387639 0.565485 8 6 0 1.967653 1.182355 -0.472872 9 1 0 -0.095803 2.910443 -0.081687 10 6 0 2.820267 0.155230 -0.742780 11 6 0 2.559888 -1.156235 -0.211726 12 1 0 2.143116 2.179875 -0.875798 13 1 0 3.702667 0.294782 -1.363048 14 1 0 3.260133 -1.956081 -0.453936 15 8 0 -1.663100 1.169685 -0.398049 16 8 0 -1.769121 -1.365607 -1.135794 17 16 0 -2.008167 -0.270023 -0.244062 18 1 0 -0.822491 2.061341 1.357505 19 1 0 -0.892030 -1.619272 1.850410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400662 0.000000 3 C 2.467960 1.438682 0.000000 4 C 2.845098 2.451924 1.398112 0.000000 5 H 2.682817 2.180272 3.452650 4.622050 0.000000 6 H 1.084932 2.170728 2.794205 2.681513 3.690975 7 C 2.474703 1.449432 2.476709 3.754008 1.089219 8 C 3.766940 2.483338 1.447538 2.476116 3.905984 9 H 3.909838 3.434373 2.166302 1.085210 5.559233 10 C 4.237384 2.846755 2.448249 3.715949 3.432457 11 C 3.714265 2.448967 2.833160 4.223055 2.139193 12 H 4.635284 3.457991 2.179602 2.688265 4.995820 13 H 5.323055 3.933679 3.446457 4.612669 4.306740 14 H 4.608269 3.447494 3.922908 5.312017 2.490385 15 O 2.789635 2.951672 2.586269 1.934370 4.792305 16 O 2.960982 3.237905 3.795576 4.068252 3.817405 17 S 2.226914 2.783774 3.138977 3.015837 4.068792 18 H 2.679889 2.784658 2.185193 1.087218 4.919623 19 H 1.083821 2.155320 3.447907 3.927965 2.445553 6 7 8 9 10 6 H 0.000000 7 C 3.432030 0.000000 8 C 4.221577 2.816871 0.000000 9 H 3.715455 4.618592 2.719773 0.000000 10 C 4.929147 2.434376 1.361906 4.065921 0.000000 11 C 4.600350 1.361732 2.426509 4.858753 1.438664 12 H 4.930829 3.906790 1.090038 2.485377 2.139022 13 H 6.009915 3.398926 2.142539 4.786642 1.087583 14 H 5.548797 2.140433 3.394208 5.923169 2.175901 15 O 2.772273 4.154423 3.631545 2.363629 4.609614 16 O 3.635969 3.655201 4.571111 4.711235 4.850762 17 S 2.540899 3.738167 4.238974 3.714682 4.872714 18 H 2.111403 4.214226 3.450768 1.822175 4.616725 19 H 1.794784 2.695318 4.628665 4.988516 4.863604 11 12 13 14 15 11 C 0.000000 12 H 3.426999 0.000000 13 H 2.176450 2.494632 0.000000 14 H 1.090303 4.304861 2.467530 0.000000 15 O 4.824754 3.966863 5.521606 5.831960 0.000000 16 O 4.431485 5.286174 5.722674 5.109500 2.642577 17 S 4.653338 4.861506 5.846774 5.535506 1.488470 18 H 4.925015 3.714367 5.567692 6.007397 2.140944 19 H 4.047536 5.574750 5.924623 4.760663 3.664479 16 17 18 19 16 O 0.000000 17 S 1.432702 0.000000 18 H 4.342421 3.066937 0.000000 19 H 3.122668 2.730028 3.714122 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): 1.6895908 0.8229067 0.6961384 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 342.3535727798 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= -0.000107 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.956114472280E-02 A.U. after 16 cycles NFock= 15 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=1.41D-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=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-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 6 -0.009706124 0.000508120 -0.009897719 2 6 0.001804829 0.000461012 -0.003173108 3 6 0.000522262 -0.004038885 -0.001893882 4 6 -0.016075992 -0.007244877 -0.009355059 5 1 -0.000024158 0.000068426 0.000021009 6 1 0.000465592 -0.000262430 0.000430125 7 6 -0.000866464 0.001203514 0.001134230 8 6 -0.002012773 0.000126441 0.001546663 9 1 -0.001092837 -0.000677790 -0.000951263 10 6 0.000188981 -0.001139013 0.000786147 11 6 0.000880919 0.001315761 -0.000409841 12 1 -0.000127336 -0.000027082 0.000080813 13 1 -0.000029282 0.000091162 0.000043409 14 1 -0.000039249 0.000002955 0.000014967 15 8 0.016729199 0.009838630 0.008483052 16 8 0.001790969 0.001165008 0.000540724 17 16 0.007103243 -0.001739403 0.012615594 18 1 0.000751676 0.000340721 0.000498432 19 1 -0.000263455 0.000007732 -0.000514294 ------------------------------------------------------------------- Cartesian Forces: Max 0.016729199 RMS 0.004793289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003855 at pt 69 Maximum DWI gradient std dev = 0.009303506 at pt 15 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.06274 # 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 6 0 -0.695431 -0.609798 1.501568 2 6 0 0.537536 -0.323183 0.882300 3 6 0 0.802620 0.984940 0.361168 4 6 0 -0.179942 1.986203 0.486090 5 1 0 1.254816 -2.379406 0.961240 6 1 0 -1.180770 0.126368 2.134347 7 6 0 1.464947 -1.386182 0.566862 8 6 0 1.965296 1.182511 -0.470945 9 1 0 -0.111132 2.900888 -0.095157 10 6 0 2.820504 0.153816 -0.741821 11 6 0 2.560965 -1.154632 -0.212235 12 1 0 2.141358 2.179484 -0.874665 13 1 0 3.702160 0.296078 -1.362507 14 1 0 3.259547 -1.956151 -0.453795 15 8 0 -1.647826 1.178993 -0.390290 16 8 0 -1.767481 -1.364682 -1.135355 17 16 0 -2.005036 -0.270907 -0.238357 18 1 0 -0.813176 2.066700 1.367179 19 1 0 -0.895587 -1.619120 1.843306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409202 0.000000 3 C 2.467359 1.432841 0.000000 4 C 2.834810 2.450514 1.408389 0.000000 5 H 2.688296 2.179169 3.447230 4.619831 0.000000 6 H 1.085312 2.173084 2.795558 2.679066 3.686077 7 C 2.478645 1.445530 2.470466 3.753020 1.089121 8 C 3.765986 2.477273 1.443351 2.482717 3.904252 9 H 3.900751 3.430864 2.171183 1.085925 5.555475 10 C 4.240012 2.842049 2.445242 3.723988 3.430599 11 C 3.719957 2.446135 2.828133 4.226709 2.140827 12 H 4.634000 3.452899 2.178632 2.697674 4.993995 13 H 5.325631 3.929057 3.442807 4.620016 4.306681 14 H 4.612804 3.443991 3.917993 5.315602 2.490063 15 O 2.772356 2.941398 2.570414 1.890585 4.786875 16 O 2.944912 3.235546 3.790214 4.046949 3.815712 17 S 2.203917 2.779079 3.133610 2.991712 4.063427 18 H 2.682455 2.787664 2.189306 1.088018 4.920288 19 H 1.084240 2.157968 3.444091 3.918230 2.445467 6 7 8 9 10 6 H 0.000000 7 C 3.427044 0.000000 8 C 4.219089 2.815239 0.000000 9 H 3.716555 4.615329 2.721322 0.000000 10 C 4.927808 2.433471 1.364906 4.069284 0.000000 11 C 4.598694 1.364501 2.425693 4.858091 1.435221 12 H 4.930109 3.905062 1.089928 2.490335 2.140612 13 H 6.008310 3.399645 2.144141 4.788779 1.087569 14 H 5.545429 2.141774 3.395081 5.922916 2.174323 15 O 2.774879 4.145554 3.614024 2.326684 4.597884 16 O 3.641210 3.653299 4.567632 4.692611 4.848744 17 S 2.543023 3.732693 4.234390 3.696981 4.870288 18 H 2.118622 4.213400 3.446795 1.824051 4.616344 19 H 1.792417 2.693638 4.624882 4.980309 4.861637 11 12 13 14 15 11 C 0.000000 12 H 3.425086 0.000000 13 H 2.174859 2.494256 0.000000 14 H 1.090322 4.304760 2.468643 0.000000 15 O 4.815748 3.948863 5.508819 5.823699 0.000000 16 O 4.430769 5.282812 5.720725 5.107384 2.653247 17 S 4.650808 4.858178 5.844422 5.531934 1.500964 18 H 4.925074 3.710506 5.565478 6.007191 2.138542 19 H 4.048301 5.571336 5.923216 4.759768 3.658449 16 17 18 19 16 O 0.000000 17 S 1.434358 0.000000 18 H 4.352902 3.076148 0.000000 19 H 3.114059 2.716961 3.717358 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): 1.6963205 0.8255255 0.6975765 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 342.6204944066 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.126163629715E-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=8.50D-06 Max=7.63D-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=7.29D-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=9.98D-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 6 -0.013235885 0.000761272 -0.013427129 2 6 0.002626263 0.000380643 -0.004354996 3 6 0.000880472 -0.005403226 -0.002765430 4 6 -0.022628960 -0.010206643 -0.013096047 5 1 -0.000032110 0.000088416 0.000018385 6 1 0.000656948 -0.000350415 0.000621584 7 6 -0.001197099 0.001670153 0.001639351 8 6 -0.002687829 0.000265316 0.002293667 9 1 -0.001399551 -0.000873466 -0.001210459 10 6 0.000314656 -0.001718920 0.001102325 11 6 0.001320715 0.001849055 -0.000635923 12 1 -0.000167384 -0.000038963 0.000106211 13 1 -0.000050131 0.000121421 0.000039394 14 1 -0.000063859 -0.000006129 0.000007988 15 8 0.023235586 0.014721630 0.011783913 16 8 0.002499683 0.001309073 0.000656369 17 16 0.009187004 -0.003120097 0.017180326 18 1 0.001070411 0.000535797 0.000705951 19 1 -0.000328931 0.000015083 -0.000665480 ------------------------------------------------------------------- Cartesian Forces: Max 0.023235586 RMS 0.006672266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001559 at pt 71 Maximum DWI gradient std dev = 0.005939985 at pt 12 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.32847 # 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 6 0 -0.706892 -0.609172 1.489938 2 6 0 0.539891 -0.322901 0.878481 3 6 0 0.803433 0.980226 0.358703 4 6 0 -0.199752 1.977240 0.474486 5 1 0 1.254524 -2.378540 0.961383 6 1 0 -1.174216 0.123219 2.141297 7 6 0 1.463917 -1.384738 0.568312 8 6 0 1.962992 1.182775 -0.468895 9 1 0 -0.125191 2.892092 -0.107371 10 6 0 2.820793 0.152274 -0.740847 11 6 0 2.562144 -1.153004 -0.212803 12 1 0 2.139698 2.179103 -0.873613 13 1 0 3.701572 0.297322 -1.362161 14 1 0 3.258881 -1.956298 -0.453768 15 8 0 -1.632592 1.188928 -0.382569 16 8 0 -1.765832 -1.363902 -1.134951 17 16 0 -2.002114 -0.272015 -0.232761 18 1 0 -0.803020 2.072662 1.376054 19 1 0 -0.898881 -1.618969 1.836588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417851 0.000000 3 C 2.467177 1.427502 0.000000 4 C 2.824512 2.449681 1.419093 0.000000 5 H 2.693916 2.177894 3.442094 4.617879 0.000000 6 H 1.085844 2.175291 2.796999 2.676796 3.681001 7 C 2.482601 1.441363 2.464393 3.752266 1.089032 8 C 3.765154 2.471376 1.438931 2.489700 3.902638 9 H 3.892123 3.427888 2.175959 1.086770 5.552063 10 C 4.242732 2.837346 2.442183 3.732457 3.428674 11 C 3.725812 2.443252 2.823182 4.230706 2.142550 12 H 4.632918 3.448077 2.177501 2.707609 4.992279 13 H 5.328297 3.924458 3.439031 4.627713 4.306638 14 H 4.617369 3.440316 3.913120 5.319448 2.489656 15 O 2.756150 2.931818 2.554850 1.846350 4.782098 16 O 2.929337 3.233258 3.785111 4.025684 3.814008 17 S 2.181506 2.774751 3.128743 2.967803 4.058216 18 H 2.685972 2.791006 2.192969 1.088973 4.921243 19 H 1.084765 2.160516 3.440616 3.908558 2.445421 6 7 8 9 10 6 H 0.000000 7 C 3.421690 0.000000 8 C 4.216378 2.813716 0.000000 9 H 3.718013 4.612276 2.722678 0.000000 10 C 4.926226 2.432575 1.368105 4.072679 0.000000 11 C 4.596838 1.367459 2.424960 4.857540 1.431602 12 H 4.929338 3.903433 1.089812 2.495036 2.142323 13 H 6.006483 3.400463 2.145835 4.790766 1.087584 14 H 5.541760 2.143181 3.396077 5.922738 2.172651 15 O 2.777722 4.137184 3.596625 2.291017 4.586464 16 O 3.646278 3.651413 4.564354 4.675587 4.846777 17 S 2.545148 3.727364 4.230159 3.681051 4.868122 18 H 2.126902 4.212489 3.441883 1.825231 4.615320 19 H 1.789937 2.691877 4.621184 4.972650 4.859677 11 12 13 14 15 11 C 0.000000 12 H 3.423166 0.000000 13 H 2.173193 2.493837 0.000000 14 H 1.090315 4.304693 2.469809 0.000000 15 O 4.807211 3.930871 5.496168 5.815842 0.000000 16 O 4.430148 5.279617 5.718723 5.105162 2.664728 17 S 4.648547 4.855232 5.842236 5.528446 1.514379 18 H 4.924807 3.705661 5.562463 6.006647 2.135868 19 H 4.049176 5.568079 5.921852 4.758835 3.653392 16 17 18 19 16 O 0.000000 17 S 1.435964 0.000000 18 H 4.363729 3.086037 0.000000 19 H 3.105915 2.704370 3.721481 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): 1.7026808 0.8280442 0.6989060 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 342.8764093088 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= -0.000040 -0.000048 -0.000010 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.166679634844E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-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=2.89D-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=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-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 6 -0.016438122 0.000967392 -0.016710741 2 6 0.003281029 0.000032861 -0.005428238 3 6 0.001126221 -0.006459794 -0.003764529 4 6 -0.028992710 -0.013194114 -0.016764698 5 1 -0.000032610 0.000100546 0.000014345 6 1 0.000822608 -0.000443851 0.000758466 7 6 -0.001496166 0.002069908 0.002149279 8 6 -0.003289844 0.000460072 0.003040100 9 1 -0.001649283 -0.001035216 -0.001414579 10 6 0.000448705 -0.002277378 0.001430174 11 6 0.001784751 0.002345380 -0.000837344 12 1 -0.000202430 -0.000047666 0.000127011 13 1 -0.000073903 0.000151277 0.000030904 14 1 -0.000088445 -0.000017691 -0.000000755 15 8 0.029541286 0.019785324 0.014947504 16 8 0.003226584 0.001462962 0.000785591 17 16 0.011045424 -0.004650527 0.021624902 18 1 0.001390988 0.000734789 0.000835624 19 1 -0.000404082 0.000015726 -0.000823017 ------------------------------------------------------------------- Cartesian Forces: Max 0.029541286 RMS 0.008496776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003311 at pt 27 Maximum DWI gradient std dev = 0.004622297 at pt 12 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.59421 # 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 6 0 -0.718074 -0.608559 1.478539 2 6 0 0.542141 -0.322974 0.874746 3 6 0 0.804200 0.975840 0.356035 4 6 0 -0.219696 1.968116 0.462827 5 1 0 1.254320 -2.377786 0.961475 6 1 0 -1.167787 0.119902 2.147630 7 6 0 1.462900 -1.383343 0.569808 8 6 0 1.960762 1.183132 -0.466772 9 1 0 -0.138255 2.883859 -0.118594 10 6 0 2.821114 0.150689 -0.739848 11 6 0 2.563398 -1.151389 -0.213377 12 1 0 2.138114 2.178752 -0.872620 13 1 0 3.700919 0.298554 -1.361948 14 1 0 3.258168 -1.956501 -0.453810 15 8 0 -1.617355 1.199349 -0.374872 16 8 0 -1.764149 -1.363174 -1.134551 17 16 0 -1.999324 -0.273276 -0.227190 18 1 0 -0.792344 2.078957 1.383781 19 1 0 -0.902194 -1.618883 1.829895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426277 0.000000 3 C 2.467317 1.422904 0.000000 4 C 2.814126 2.449319 1.429817 0.000000 5 H 2.699603 2.176459 3.437437 4.616084 0.000000 6 H 1.086545 2.177206 2.798423 2.674571 3.675869 7 C 2.486510 1.437069 2.458726 3.751646 1.088956 8 C 3.764379 2.465869 1.434440 2.496948 3.901165 9 H 3.883814 3.425411 2.180374 1.087782 5.548939 10 C 4.245415 2.832841 2.439217 3.741122 3.426738 11 C 3.731662 2.440443 2.818531 4.234876 2.144297 12 H 4.631939 3.443697 2.176216 2.717914 4.990694 13 H 5.330921 3.920073 3.435283 4.635565 4.306616 14 H 4.621841 3.436608 3.908508 5.323380 2.489160 15 O 2.740870 2.922745 2.539313 1.801719 4.777890 16 O 2.914097 3.230831 3.780113 4.004303 3.812338 17 S 2.159520 2.770519 3.124130 2.943982 4.053158 18 H 2.690211 2.794502 2.195923 1.090123 4.922371 19 H 1.085405 2.162821 3.437533 3.898876 2.445535 6 7 8 9 10 6 H 0.000000 7 C 3.416107 0.000000 8 C 4.213475 2.812323 0.000000 9 H 3.719565 4.609404 2.723889 0.000000 10 C 4.924410 2.431707 1.371391 4.076032 0.000000 11 C 4.594810 1.370502 2.424328 4.857071 1.427935 12 H 4.928464 3.901927 1.089691 2.499517 2.144098 13 H 6.004445 3.401351 2.147549 4.792597 1.087626 14 H 5.537871 2.144595 3.397165 5.922596 2.170964 15 O 2.780347 4.129248 3.579334 2.256323 4.575249 16 O 3.650737 3.649533 4.561202 4.659720 4.844812 17 S 2.546725 3.722156 4.226204 3.666452 4.866126 18 H 2.135958 4.211437 3.436079 1.825604 4.613577 19 H 1.787419 2.690162 4.617627 4.965370 4.857776 11 12 13 14 15 11 C 0.000000 12 H 3.421302 0.000000 13 H 2.171522 2.493380 0.000000 14 H 1.090284 4.304677 2.471036 0.000000 15 O 4.799036 3.912867 5.483593 5.808299 0.000000 16 O 4.429568 5.276504 5.716644 5.102853 2.676786 17 S 4.646472 4.852567 5.840157 5.525018 1.528506 18 H 4.924130 3.699850 5.558622 6.005690 2.132419 19 H 4.050165 5.564988 5.920564 4.757931 3.648956 16 17 18 19 16 O 0.000000 17 S 1.437529 0.000000 18 H 4.374319 3.095969 0.000000 19 H 3.097789 2.691830 3.726272 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): 1.7087896 0.8305042 0.7001564 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 343.1282125664 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.216172862054E-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=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.52D-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 6 -0.018873953 0.001081605 -0.019442006 2 6 0.003542335 -0.000576199 -0.006246158 3 6 0.001071852 -0.007000833 -0.004799081 4 6 -0.034248832 -0.015905891 -0.019921527 5 1 -0.000022427 0.000102454 0.000012245 6 1 0.000925002 -0.000530754 0.000801124 7 6 -0.001689771 0.002323946 0.002583525 8 6 -0.003722569 0.000676302 0.003666886 9 1 -0.001817390 -0.001149735 -0.001548547 10 6 0.000563887 -0.002680874 0.001739524 11 6 0.002197194 0.002713060 -0.000949844 12 1 -0.000228227 -0.000050223 0.000143046 13 1 -0.000096891 0.000179085 0.000022292 14 1 -0.000107865 -0.000029364 -0.000008094 15 8 0.034845942 0.024274393 0.017566867 16 8 0.003913415 0.001695321 0.000943514 17 16 0.012587880 -0.006024830 0.025578250 18 1 0.001655169 0.000895420 0.000844754 19 1 -0.000494750 0.000007117 -0.000986771 ------------------------------------------------------------------- Cartesian Forces: Max 0.034845942 RMS 0.010038706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005449 at pt 28 Maximum DWI gradient std dev = 0.003862400 at pt 25 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.85995 # 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 6 0 -0.728961 -0.607987 1.467234 2 6 0 0.544129 -0.323435 0.871104 3 6 0 0.804747 0.971851 0.353133 4 6 0 -0.239645 1.958757 0.451081 5 1 0 1.254245 -2.377150 0.961558 6 1 0 -1.161713 0.116434 2.153088 7 6 0 1.461934 -1.382027 0.571329 8 6 0 1.958619 1.183565 -0.464613 9 1 0 -0.150502 2.876048 -0.129047 10 6 0 2.821450 0.149134 -0.738811 11 6 0 2.564701 -1.149816 -0.213912 12 1 0 2.136590 2.178451 -0.871657 13 1 0 3.700215 0.299806 -1.361813 14 1 0 3.257439 -1.956744 -0.453883 15 8 0 -1.602106 1.210129 -0.367203 16 8 0 -1.762404 -1.362413 -1.134127 17 16 0 -1.996594 -0.274632 -0.221558 18 1 0 -0.781439 2.085349 1.390114 19 1 0 -0.905745 -1.618903 1.822942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434259 0.000000 3 C 2.467665 1.419148 0.000000 4 C 2.803600 2.449310 1.440253 0.000000 5 H 2.705319 2.174900 3.433371 4.614366 0.000000 6 H 1.087408 2.178730 2.799740 2.672301 3.670770 7 C 2.490342 1.432776 2.453619 3.751089 1.088890 8 C 3.763612 2.460888 1.430018 2.504352 3.899846 9 H 3.875723 3.423376 2.184253 1.088999 5.546063 10 C 4.247974 2.828664 2.436452 3.749784 3.424835 11 C 3.737385 2.437802 2.814330 4.239080 2.146014 12 H 4.630986 3.439852 2.174810 2.728441 4.989259 13 H 5.333404 3.916021 3.431679 4.643403 4.306613 14 H 4.626145 3.432978 3.904311 5.327260 2.488574 15 O 2.726369 2.914026 2.523608 1.756795 4.774192 16 O 2.899007 3.228084 3.775049 3.982694 3.810743 17 S 2.137764 2.766146 3.119535 2.920161 4.048246 18 H 2.694951 2.797989 2.197997 1.091490 4.923572 19 H 1.086154 2.164802 3.434840 3.889131 2.445910 6 7 8 9 10 6 H 0.000000 7 C 3.410407 0.000000 8 C 4.210415 2.811074 0.000000 9 H 3.721043 4.606699 2.724976 0.000000 10 C 4.922371 2.430886 1.374667 4.079261 0.000000 11 C 4.592630 1.373544 2.423810 4.856656 1.424328 12 H 4.927453 3.900560 1.089567 2.503777 2.145882 13 H 6.002208 3.402279 2.149222 4.794242 1.087686 14 H 5.533830 2.145972 3.398321 5.922454 2.169330 15 O 2.782441 4.121705 3.562156 2.222421 4.564170 16 O 3.654258 3.647646 4.558100 4.644671 4.842806 17 S 2.547332 3.717043 4.222455 3.652862 4.864224 18 H 2.145545 4.210205 3.429452 1.825140 4.611080 19 H 1.784912 2.688597 4.614251 4.958350 4.855978 11 12 13 14 15 11 C 0.000000 12 H 3.419542 0.000000 13 H 2.169901 2.492886 0.000000 14 H 1.090231 4.304727 2.472328 0.000000 15 O 4.791150 3.894864 5.471064 5.801015 0.000000 16 O 4.428977 5.273402 5.714457 5.100470 2.689209 17 S 4.644504 4.850098 5.838132 5.521624 1.543162 18 H 4.922992 3.693124 5.553961 6.004279 2.127831 19 H 4.051274 5.562064 5.919373 4.757118 3.644870 16 17 18 19 16 O 0.000000 17 S 1.439060 0.000000 18 H 4.384193 3.105414 0.000000 19 H 3.089322 2.678991 3.731524 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): 1.7147612 0.8329420 0.7013532 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 343.3818305682 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= -0.000019 -0.000039 -0.000042 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.272598020940E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-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=1.39D-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=5.32D-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=6.39D-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 6 -0.020350368 0.001077986 -0.021464570 2 6 0.003331070 -0.001343461 -0.006769402 3 6 0.000642291 -0.007019022 -0.005772196 4 6 -0.037742536 -0.018048889 -0.022233441 5 1 -0.000001045 0.000094452 0.000014946 6 1 0.000947941 -0.000601906 0.000743294 7 6 -0.001739084 0.002394423 0.002890100 8 6 -0.003943501 0.000878677 0.004098777 9 1 -0.001888716 -0.001209427 -0.001609368 10 6 0.000642275 -0.002850868 0.002010874 11 6 0.002505303 0.002905558 -0.000937600 12 1 -0.000242632 -0.000045592 0.000155864 13 1 -0.000115696 0.000203683 0.000017661 14 1 -0.000118330 -0.000038613 -0.000011420 15 8 0.038542642 0.027609464 0.019330455 16 8 0.004521271 0.002048619 0.001137310 17 16 0.013785137 -0.007033959 0.028817010 18 1 0.001822437 0.000990428 0.000731195 19 1 -0.000598460 -0.000011553 -0.001149488 ------------------------------------------------------------------- Cartesian Forces: Max 0.038542642 RMS 0.011140420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006604 at pt 28 Maximum DWI gradient std dev = 0.003243883 at pt 24 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.12570 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739588 -0.607487 1.455879 2 6 0 0.545749 -0.324282 0.867524 3 6 0 0.804944 0.968257 0.349964 4 6 0 -0.259464 1.949148 0.439236 5 1 0 1.254333 -2.376632 0.961673 6 1 0 -1.156152 0.112810 2.157512 7 6 0 1.461047 -1.380814 0.572863 8 6 0 1.956567 1.184063 -0.462439 9 1 0 -0.162013 2.868579 -0.138900 10 6 0 2.821792 0.147665 -0.737719 11 6 0 2.566041 -1.148302 -0.214370 12 1 0 2.135117 2.178218 -0.870685 13 1 0 3.699470 0.301109 -1.361700 14 1 0 3.256728 -1.957007 -0.453953 15 8 0 -1.586871 1.221161 -0.359589 16 8 0 -1.760567 -1.361544 -1.133651 17 16 0 -1.993859 -0.276046 -0.215776 18 1 0 -0.770537 2.091656 1.394914 19 1 0 -0.909703 -1.619069 1.815506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441686 0.000000 3 C 2.468116 1.416229 0.000000 4 C 2.792931 2.449547 1.450201 0.000000 5 H 2.711059 2.173269 3.429930 4.612689 0.000000 6 H 1.088412 2.179813 2.800878 2.669955 3.665759 7 C 2.494102 1.428585 2.449140 3.750554 1.088834 8 C 3.762825 2.456484 1.425765 2.511805 3.898690 9 H 3.867809 3.421721 2.187515 1.090455 5.543423 10 C 4.250359 2.824873 2.433947 3.758284 3.423001 11 C 3.742913 2.435381 2.810650 4.243215 2.147661 12 H 4.630009 3.436563 2.173327 2.739048 4.987984 13 H 5.335685 3.912353 3.428288 4.651082 4.306629 14 H 4.630250 3.429505 3.900602 5.330989 2.487904 15 O 2.712519 2.905558 2.507629 1.711752 4.770984 16 O 2.883862 3.224858 3.769739 3.960803 3.809253 17 S 2.116005 2.761426 3.114747 2.896317 4.043464 18 H 2.700009 2.801340 2.199110 1.093080 4.924774 19 H 1.087000 2.166445 3.432504 3.879317 2.446628 6 7 8 9 10 6 H 0.000000 7 C 3.404666 0.000000 8 C 4.207226 2.809979 0.000000 9 H 3.722376 4.604158 2.725922 0.000000 10 C 4.920123 2.430123 1.377865 4.082284 0.000000 11 C 4.590310 1.376521 2.423411 4.856264 1.420856 12 H 4.926291 3.899348 1.089445 2.507771 2.147638 13 H 5.999781 3.403224 2.150811 4.795643 1.087757 14 H 5.529684 2.147283 3.399532 5.922274 2.167796 15 O 2.783838 4.114552 3.545124 2.189271 4.553205 16 O 3.656609 3.645731 4.554967 4.630210 4.840711 17 S 2.546656 3.711986 4.218842 3.640087 4.862350 18 H 2.155479 4.208774 3.422072 1.823868 4.607824 19 H 1.782444 2.687263 4.611083 4.951538 4.854313 11 12 13 14 15 11 C 0.000000 12 H 3.417920 0.000000 13 H 2.168367 2.492356 0.000000 14 H 1.090163 4.304854 2.473684 0.000000 15 O 4.783525 3.876902 5.458582 5.793972 0.000000 16 O 4.428327 5.270239 5.712129 5.098021 2.701797 17 S 4.642576 4.847758 5.836115 5.518245 1.558188 18 H 4.921368 3.685547 5.548508 6.002403 2.121896 19 H 4.052507 5.559311 5.918293 4.756448 3.640948 16 17 18 19 16 O 0.000000 17 S 1.440564 0.000000 18 H 4.392993 3.113977 0.000000 19 H 3.080230 2.665560 3.737077 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): 1.7206994 0.8353887 0.7025161 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 343.6419330495 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.333283713945E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-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=4.71D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-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 6 -0.020887600 0.000946690 -0.022743712 2 6 0.002702234 -0.002134281 -0.007043577 3 6 -0.000114309 -0.006650762 -0.006610015 4 6 -0.039120118 -0.019354774 -0.023487711 5 1 0.000029827 0.000078780 0.000024173 6 1 0.000895191 -0.000653122 0.000604114 7 6 -0.001645939 0.002284564 0.003052056 8 6 -0.003962756 0.001041758 0.004311917 9 1 -0.001856741 -0.001210104 -0.001602097 10 6 0.000678526 -0.002773927 0.002237245 11 6 0.002688384 0.002923610 -0.000796175 12 1 -0.000245418 -0.000034398 0.000167662 13 1 -0.000127989 0.000224251 0.000019983 14 1 -0.000117789 -0.000043303 -0.000009088 15 8 0.040250739 0.029450497 0.020034158 16 8 0.005034048 0.002532075 0.001364679 17 16 0.014628447 -0.007600066 0.031251039 18 1 0.001877470 0.001012092 0.000525286 19 1 -0.000706207 -0.000039577 -0.001299934 ------------------------------------------------------------------- Cartesian Forces: Max 0.040250739 RMS 0.011720287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007101 at pt 19 Maximum DWI gradient std dev = 0.002859033 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.39144 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750041 -0.607092 1.444305 2 6 0 0.546929 -0.325500 0.863936 3 6 0 0.804694 0.965000 0.346484 4 6 0 -0.278998 1.939335 0.427305 5 1 0 1.254624 -2.376236 0.961863 6 1 0 -1.151206 0.108998 2.160812 7 6 0 1.460257 -1.379721 0.574409 8 6 0 1.954595 1.184618 -0.460261 9 1 0 -0.172781 2.861425 -0.148295 10 6 0 2.822133 0.146325 -0.736548 11 6 0 2.567412 -1.146851 -0.214717 12 1 0 2.133688 2.178072 -0.869660 13 1 0 3.698695 0.302494 -1.361553 14 1 0 3.256068 -1.957272 -0.453988 15 8 0 -1.571720 1.232347 -0.352087 16 8 0 -1.758594 -1.360488 -1.133094 17 16 0 -1.991058 -0.277495 -0.209736 18 1 0 -0.759800 2.097757 1.398131 19 1 0 -0.914206 -1.619426 1.807388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448535 0.000000 3 C 2.468579 1.414068 0.000000 4 C 2.782168 2.449954 1.459537 0.000000 5 H 2.716855 2.171622 3.427096 4.611062 0.000000 6 H 1.089541 2.180444 2.801797 2.667569 3.660858 7 C 2.497818 1.424562 2.445287 3.750037 1.088782 8 C 3.762001 2.452647 1.421739 2.519188 3.897702 9 H 3.860080 3.420393 2.190136 1.092176 5.541032 10 C 4.252551 2.821475 2.431717 3.766491 3.421257 11 C 3.748224 2.433199 2.807496 4.247208 2.149218 12 H 4.628981 3.433807 2.171814 2.749576 4.986878 13 H 5.337737 3.909067 3.425135 4.658466 4.306662 14 H 4.634157 3.426228 3.897392 5.334502 2.487156 15 O 2.699207 2.897287 2.491349 1.666857 4.768286 16 O 2.868409 3.220988 3.763973 3.938639 3.807896 17 S 2.093946 2.756166 3.109566 2.872508 4.038788 18 H 2.705260 2.804474 2.199259 1.094884 4.925936 19 H 1.087933 2.167778 3.430468 3.869482 2.447754 6 7 8 9 10 6 H 0.000000 7 C 3.398926 0.000000 8 C 4.203924 2.809048 0.000000 9 H 3.723593 4.601786 2.726671 0.000000 10 C 4.917673 2.429431 1.380945 4.085012 0.000000 11 C 4.587854 1.379398 2.423135 4.855857 1.417566 12 H 4.924973 3.898299 1.089326 2.511402 2.149342 13 H 5.997169 3.404174 2.152291 4.796713 1.087833 14 H 5.525461 2.148512 3.400787 5.922019 2.166394 15 O 2.784494 4.107819 3.528296 2.156955 4.542378 16 O 3.657611 3.643753 4.551708 4.616187 4.838470 17 S 2.544449 3.706934 4.215295 3.628047 4.860449 18 H 2.165651 4.207139 3.413998 1.821871 4.603823 19 H 1.780035 2.686219 4.608136 4.944940 4.852805 11 12 13 14 15 11 C 0.000000 12 H 3.416457 0.000000 13 H 2.166941 2.491786 0.000000 14 H 1.090083 4.305066 2.475103 0.000000 15 O 4.776176 3.859057 5.446184 5.787192 0.000000 16 O 4.427570 5.266941 5.709615 5.095505 2.714348 17 S 4.640630 4.845497 5.834069 5.514857 1.573445 18 H 4.919257 3.677173 5.542292 6.000067 2.114572 19 H 4.053874 5.556729 5.917332 4.755959 3.637068 16 17 18 19 16 O 0.000000 17 S 1.442049 0.000000 18 H 4.400471 3.121386 0.000000 19 H 3.070256 2.651259 3.742830 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): 1.7267015 0.8378721 0.7036593 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 343.9121566386 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= -0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 -0.000013 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.395281191022E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9989 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=8.40D-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=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-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 6 -0.020608082 0.000689010 -0.023303324 2 6 0.001774703 -0.002837283 -0.007147319 3 6 -0.001074067 -0.006075235 -0.007266113 4 6 -0.038229815 -0.019586136 -0.023553652 5 1 0.000067248 0.000058268 0.000040787 6 1 0.000782126 -0.000684789 0.000413105 7 6 -0.001437129 0.002022317 0.003074725 8 6 -0.003816450 0.001149367 0.004315164 9 1 -0.001721621 -0.001149670 -0.001534923 10 6 0.000675472 -0.002479111 0.002419744 11 6 0.002748524 0.002796029 -0.000539985 12 1 -0.000237432 -0.000018088 0.000180514 13 1 -0.000132214 0.000240263 0.000031043 14 1 -0.000105477 -0.000041846 -0.000000101 15 8 0.039748393 0.029637079 0.019547604 16 8 0.005452317 0.003130224 0.001615365 17 16 0.015094169 -0.007741696 0.032861155 18 1 0.001825456 0.000967465 0.000272452 19 1 -0.000806120 -0.000076169 -0.001426240 ------------------------------------------------------------------- Cartesian Forces: Max 0.039748393 RMS 0.011746425 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= -0.0023807270 Current lowest Hessian eigenvalue = 0.0002675952 Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007315 at pt 19 Maximum DWI gradient std dev = 0.002620999 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.65718 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760457 -0.606847 1.432295 2 6 0 0.547604 -0.327085 0.860227 3 6 0 0.803914 0.961983 0.342620 4 6 0 -0.298039 1.929432 0.415325 5 1 0 1.255163 -2.375961 0.962185 6 1 0 -1.146948 0.104923 2.162927 7 6 0 1.459577 -1.378765 0.575976 8 6 0 1.952681 1.185227 -0.458071 9 1 0 -0.182721 2.854609 -0.157360 10 6 0 2.822474 0.145148 -0.735261 11 6 0 2.568822 -1.145456 -0.214914 12 1 0 2.132296 2.178031 -0.868517 13 1 0 3.697904 0.304002 -1.361306 14 1 0 3.255500 -1.957511 -0.453945 15 8 0 -1.556776 1.243595 -0.344801 16 8 0 -1.756420 -1.359153 -1.132422 17 16 0 -1.988128 -0.278975 -0.203293 18 1 0 -0.749315 2.103589 1.399784 19 1 0 -0.919397 -1.620039 1.798359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454838 0.000000 3 C 2.468982 1.412554 0.000000 4 C 2.771420 2.450494 1.468177 0.000000 5 H 2.722772 2.170006 3.424815 4.609544 0.000000 6 H 1.090787 2.180634 2.802486 2.665257 3.656049 7 C 2.501537 1.420747 2.442018 3.749558 1.088734 8 C 3.761134 2.449334 1.417960 2.526341 3.896886 9 H 3.852591 3.419362 2.192136 1.094175 5.538930 10 C 4.254549 2.818442 2.429739 3.774270 3.419617 11 C 3.753331 2.431251 2.804826 4.251004 2.150676 12 H 4.627883 3.431532 2.170306 2.759815 4.985948 13 H 5.339554 3.906132 3.422205 4.665405 4.306715 14 H 4.637898 3.423161 3.894642 5.337752 2.486338 15 O 2.686323 2.889212 2.474815 1.622523 4.766172 16 O 2.852310 3.216262 3.757489 3.916271 3.806692 17 S 2.071189 2.750151 3.103787 2.848885 4.034182 18 H 2.710654 2.807365 2.198494 1.096877 4.927046 19 H 1.088955 2.168851 3.428675 3.859743 2.449350 6 7 8 9 10 6 H 0.000000 7 C 3.393186 0.000000 8 C 4.200522 2.808284 0.000000 9 H 3.724814 4.599606 2.727123 0.000000 10 C 4.915019 2.428815 1.383885 4.087339 0.000000 11 C 4.585251 1.382160 2.422982 4.855391 1.414482 12 H 4.923502 3.897424 1.089214 2.514519 2.150980 13 H 5.994367 3.405125 2.153647 4.797326 1.087909 14 H 5.521159 2.149657 3.402082 5.921640 2.165139 15 O 2.784463 4.101583 3.511769 2.125682 4.531762 16 O 3.657088 3.641654 4.548191 4.602505 4.836003 17 S 2.540464 3.701819 4.211742 3.616760 4.858473 18 H 2.176044 4.205312 3.405259 1.819273 4.599084 19 H 1.777690 2.685507 4.605413 4.938623 4.851465 11 12 13 14 15 11 C 0.000000 12 H 3.415160 0.000000 13 H 2.165633 2.491176 0.000000 14 H 1.089998 4.305365 2.476583 0.000000 15 O 4.769172 3.841445 5.433947 5.780743 0.000000 16 O 4.426647 5.263404 5.706848 5.092907 2.726628 17 S 4.638612 4.843273 5.831965 5.511438 1.588808 18 H 4.916663 3.668025 5.535331 5.997281 2.105981 19 H 4.055388 5.554313 5.916493 4.755684 3.633152 16 17 18 19 16 O 0.000000 17 S 1.443521 0.000000 18 H 4.406461 3.127478 0.000000 19 H 3.059108 2.635763 3.748759 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): 1.7328688 0.8404218 0.7047924 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 344.1954284907 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.455563963301E-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=2.38D-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=1.63D-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=7.90D-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 6 -0.019643577 0.000311456 -0.023171514 2 6 0.000674633 -0.003384534 -0.007154788 3 6 -0.002085457 -0.005446483 -0.007711037 4 6 -0.035031953 -0.018546159 -0.022350449 5 1 0.000107910 0.000035772 0.000064985 6 1 0.000628084 -0.000700126 0.000200251 7 6 -0.001148590 0.001643792 0.002971311 8 6 -0.003542253 0.001190660 0.004128383 9 1 -0.001488648 -0.001028055 -0.001416349 10 6 0.000641036 -0.002013583 0.002561589 11 6 0.002698526 0.002560606 -0.000189810 12 1 -0.000219693 0.000001767 0.000196021 13 1 -0.000127172 0.000251212 0.000051908 14 1 -0.000081196 -0.000033028 0.000016504 15 8 0.036910749 0.028117456 0.017787818 16 8 0.005785458 0.003813116 0.001872438 17 16 0.015124225 -0.007525044 0.033640405 18 1 0.001683543 0.000871717 0.000019864 19 1 -0.000885624 -0.000120541 -0.001517531 ------------------------------------------------------------------- Cartesian Forces: Max 0.036910749 RMS 0.011215606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007439 at pt 29 Maximum DWI gradient std dev = 0.002561494 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.92291 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771035 -0.606824 1.419541 2 6 0 0.547691 -0.329066 0.856221 3 6 0 0.802516 0.959067 0.338248 4 6 0 -0.316266 1.919655 0.403370 5 1 0 1.256018 -2.375812 0.962722 6 1 0 -1.143438 0.100437 2.163792 7 6 0 1.459016 -1.377966 0.577583 8 6 0 1.950793 1.185888 -0.455853 9 1 0 -0.191645 2.848205 -0.166224 10 6 0 2.822817 0.144172 -0.733797 11 6 0 2.570296 -1.144100 -0.214910 12 1 0 2.130934 2.178126 -0.867161 13 1 0 3.697118 0.305691 -1.360865 14 1 0 3.255086 -1.957682 -0.453757 15 8 0 -1.542256 1.254801 -0.337910 16 8 0 -1.753939 -1.357407 -1.131588 17 16 0 -1.984999 -0.280503 -0.196234 18 1 0 -0.739091 2.109150 1.399931 19 1 0 -0.925452 -1.621019 1.788101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460656 0.000000 3 C 2.469265 1.411566 0.000000 4 C 2.760890 2.451171 1.476022 0.000000 5 H 2.728909 2.168464 3.423018 4.608252 0.000000 6 H 1.092160 2.180397 2.802961 2.663240 3.651269 7 C 2.505330 1.417160 2.439262 3.749170 1.088686 8 C 3.760221 2.446491 1.414420 2.533029 3.896251 9 H 3.845461 3.418635 2.193556 1.096437 5.537201 10 C 4.256363 2.815725 2.427952 3.781445 3.418091 11 C 3.758268 2.429513 2.802560 4.254539 2.152035 12 H 4.626702 3.429682 2.168827 2.769448 4.985208 13 H 5.341135 3.903496 3.419446 4.671687 4.306795 14 H 4.641520 3.420295 3.892274 5.340689 2.485461 15 O 2.673773 2.881400 2.458171 1.579423 4.764801 16 O 2.835089 3.210353 3.749924 3.893858 3.805669 17 S 2.047175 2.743090 3.097167 2.825754 4.029602 18 H 2.716233 2.810040 2.196910 1.099010 4.928133 19 H 1.090079 2.169722 3.427067 3.850319 2.451484 6 7 8 9 10 6 H 0.000000 7 C 3.387403 0.000000 8 C 4.197024 2.807700 0.000000 9 H 3.726273 4.597657 2.727127 0.000000 10 C 4.912139 2.428286 1.386669 4.089122 0.000000 11 C 4.582457 1.384803 2.422949 4.854811 1.411614 12 H 4.921887 3.896736 1.089110 2.516881 2.152547 13 H 5.991353 3.406080 2.154865 4.797293 1.087982 14 H 5.516740 2.150720 3.403412 5.921079 2.164039 15 O 2.783904 4.096001 3.495719 2.095844 4.521514 16 O 3.654798 3.639336 4.544227 4.589102 4.833184 17 S 2.534376 3.696547 4.208107 3.606360 4.856379 18 H 2.186757 4.203321 3.395854 1.816243 4.593596 19 H 1.775408 2.685166 4.602917 4.932730 4.850297 11 12 13 14 15 11 C 0.000000 12 H 3.414038 0.000000 13 H 2.164448 2.490520 0.000000 14 H 1.089908 4.305755 2.478123 0.000000 15 O 4.762661 3.824260 5.422019 5.774769 0.000000 16 O 4.425472 5.259482 5.703725 5.090198 2.738314 17 S 4.636471 4.841064 5.829789 5.507971 1.604135 18 H 4.913592 3.658074 5.527604 5.994058 2.096444 19 H 4.057062 5.552064 5.915771 4.755645 3.629147 16 17 18 19 16 O 0.000000 17 S 1.444991 0.000000 18 H 4.410841 3.132167 0.000000 19 H 3.046385 2.618627 3.754939 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): 1.7393187 0.8430724 0.7059206 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 344.4940867347 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= -0.000029 -0.000049 -0.000163 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.511165652931E-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=8.74D-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=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-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=7.00D-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=5.39D-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 6 -0.018083956 -0.000178599 -0.022340882 2 6 -0.000487291 -0.003746992 -0.007119332 3 6 -0.002995556 -0.004866224 -0.007917720 4 6 -0.029593641 -0.016111206 -0.019855364 5 1 0.000148429 0.000013791 0.000096436 6 1 0.000452903 -0.000703774 -0.000007367 7 6 -0.000816866 0.001183647 0.002752565 8 6 -0.003165175 0.001156097 0.003768098 9 1 -0.001168665 -0.000848634 -0.001253884 10 6 0.000587160 -0.001429414 0.002663474 11 6 0.002554195 0.002253746 0.000234178 12 1 -0.000192810 0.000023667 0.000215117 13 1 -0.000111336 0.000256256 0.000083348 14 1 -0.000044669 -0.000015881 0.000042256 15 8 0.031715872 0.024927963 0.014733256 16 8 0.006045215 0.004541037 0.002111386 17 16 0.014613885 -0.007026531 0.033548828 18 1 0.001473817 0.000743409 -0.000191312 19 1 -0.000931510 -0.000172358 -0.001563081 ------------------------------------------------------------------- Cartesian Forces: Max 0.033548828 RMS 0.010154534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007436 at pt 29 Maximum DWI gradient std dev = 0.002790270 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.18859 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782035 -0.607149 1.405616 2 6 0 0.547041 -0.331527 0.851636 3 6 0 0.800382 0.956063 0.333162 4 6 0 -0.333118 1.910396 0.391594 5 1 0 1.257302 -2.375800 0.963608 6 1 0 -1.140756 0.095269 2.163294 7 6 0 1.458591 -1.377361 0.579256 8 6 0 1.948895 1.186599 -0.453587 9 1 0 -0.199197 2.842379 -0.175025 10 6 0 2.823175 0.143449 -0.732058 11 6 0 2.571874 -1.142751 -0.214610 12 1 0 2.129605 2.178405 -0.865436 13 1 0 3.696386 0.307650 -1.360072 14 1 0 3.254940 -1.957709 -0.453296 15 8 0 -1.528569 1.265801 -0.331735 16 8 0 -1.750968 -1.355041 -1.130523 17 16 0 -1.981597 -0.282114 -0.188234 18 1 0 -0.729066 2.114507 1.398654 19 1 0 -0.932605 -1.622566 1.776132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466050 0.000000 3 C 2.469379 1.410988 0.000000 4 C 2.750963 2.452048 1.482898 0.000000 5 H 2.735397 2.167040 3.421630 4.607398 0.000000 6 H 1.093686 2.179739 2.803277 2.661933 3.646384 7 C 2.509283 1.413818 2.436939 3.748971 1.088634 8 C 3.759275 2.444077 1.411101 2.538858 3.895822 9 H 3.838928 3.418272 2.194447 1.098901 5.535998 10 C 4.258003 2.813268 2.426259 3.787728 3.416703 11 C 3.763072 2.427944 2.800582 4.257719 2.153301 12 H 4.625434 3.428208 2.167393 2.777941 4.984687 13 H 5.342485 3.901099 3.416771 4.676968 4.306915 14 H 4.645076 3.417606 3.890172 5.343242 2.484546 15 O 2.661511 2.874019 2.441728 1.538769 4.764478 16 O 2.816056 3.202714 3.740716 3.871720 3.804868 17 S 2.021127 2.734553 3.089392 2.803709 4.025013 18 H 2.722180 2.812608 2.194647 1.101184 4.929278 19 H 1.091341 2.170444 3.425600 3.841634 2.454232 6 7 8 9 10 6 H 0.000000 7 C 3.381482 0.000000 8 C 4.193449 2.807321 0.000000 9 H 3.728388 4.596021 2.726446 0.000000 10 C 4.908986 2.427859 1.389271 4.090140 0.000000 11 C 4.579383 1.387323 2.423032 4.854036 1.408977 12 H 4.920155 3.896264 1.089016 2.518104 2.154037 13 H 5.988085 3.407049 2.155920 4.796327 1.088053 14 H 5.512114 2.151705 3.404765 5.920248 2.163098 15 O 2.783112 4.091373 3.480500 2.068185 4.511941 16 O 3.650340 3.636634 4.539511 4.575948 4.829806 17 S 2.525691 3.691003 4.204319 3.597163 4.854141 18 H 2.198063 4.201238 3.385748 1.813015 4.587311 19 H 1.773183 2.685229 4.600663 4.927538 4.849300 11 12 13 14 15 11 C 0.000000 12 H 3.413101 0.000000 13 H 2.163394 2.489818 0.000000 14 H 1.089819 4.306237 2.479711 0.000000 15 O 4.756940 3.807876 5.410701 5.769554 0.000000 16 O 4.423903 5.254936 5.700078 5.087333 2.748879 17 S 4.634166 4.838878 5.827565 5.504470 1.619218 18 H 4.910047 3.647217 5.519052 5.990406 2.086565 19 H 4.058898 5.549991 5.915156 4.755860 3.625043 16 17 18 19 16 O 0.000000 17 S 1.446468 0.000000 18 H 4.413477 3.135417 0.000000 19 H 3.031489 2.599217 3.761599 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): 1.7461955 0.8458648 0.7070404 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 344.8092720783 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.559414510571E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-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 6 -0.015955432 -0.000775511 -0.020735233 2 6 -0.001609403 -0.003920095 -0.007068263 3 6 -0.003658068 -0.004378486 -0.007847824 4 6 -0.022220789 -0.012325436 -0.016183299 5 1 0.000185065 -0.000005574 0.000133833 6 1 0.000277402 -0.000700587 -0.000183149 7 6 -0.000478936 0.000673014 0.002421122 8 6 -0.002693621 0.001035945 0.003242159 9 1 -0.000782811 -0.000622112 -0.001055099 10 6 0.000532779 -0.000783773 0.002719690 11 6 0.002332809 0.001907605 0.000712868 12 1 -0.000156620 0.000045996 0.000237468 13 1 -0.000082211 0.000253705 0.000126006 14 1 0.000004829 0.000010315 0.000079832 15 8 0.024375579 0.020259229 0.010512778 16 8 0.006239850 0.005260891 0.002295198 17 16 0.013398603 -0.006305665 0.032472143 18 1 0.001219056 0.000602412 -0.000330505 19 1 -0.000928082 -0.000231873 -0.001549724 ------------------------------------------------------------------- Cartesian Forces: Max 0.032472143 RMS 0.008652127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007035 at pt 29 Maximum DWI gradient std dev = 0.003424785 at pt 36 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 3.45414 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793709 -0.608069 1.390027 2 6 0 0.545389 -0.334640 0.846014 3 6 0 0.797350 0.952714 0.327058 4 6 0 -0.347556 1.902388 0.380311 5 1 0 1.259201 -2.375953 0.965076 6 1 0 -1.139012 0.088933 2.161294 7 6 0 1.458325 -1.377032 0.581010 8 6 0 1.946970 1.187343 -0.451275 9 1 0 -0.204703 2.837458 -0.183874 10 6 0 2.823586 0.143073 -0.729886 11 6 0 2.573626 -1.141366 -0.213841 12 1 0 2.128353 2.178955 -0.863084 13 1 0 3.695841 0.310001 -1.358629 14 1 0 3.255298 -1.957447 -0.452290 15 8 0 -1.516516 1.276281 -0.326871 16 8 0 -1.747193 -1.351704 -1.129126 17 16 0 -1.977887 -0.283860 -0.178831 18 1 0 -0.719164 2.119801 1.396042 19 1 0 -0.941103 -1.625059 1.761790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471019 0.000000 3 C 2.469295 1.410702 0.000000 4 C 2.742440 2.453269 1.488465 0.000000 5 H 2.742341 2.165794 3.420584 4.607366 0.000000 6 H 1.095399 2.178664 2.803576 2.662127 3.641157 7 C 2.513458 1.410767 2.434974 3.749145 1.088577 8 C 3.758353 2.442094 1.408005 2.543162 3.895659 9 H 3.833504 3.418408 2.194862 1.101393 5.535590 10 C 4.259468 2.811024 2.424517 3.792607 3.415507 11 C 3.767724 2.426489 2.798732 4.260371 2.154475 12 H 4.624117 3.427091 2.166027 2.784357 4.984454 13 H 5.343596 3.898892 3.414069 4.680669 4.307106 14 H 4.648592 3.415070 3.888178 5.345288 2.483642 15 O 2.649710 2.867434 2.426169 1.502859 4.765768 16 O 2.794326 3.192418 3.729010 3.850520 3.804363 17 S 1.992161 2.723932 3.080094 2.783936 4.020462 18 H 2.728895 2.815298 2.191948 1.103209 4.930666 19 H 1.092795 2.171055 3.424264 3.834536 2.457627 6 7 8 9 10 6 H 0.000000 7 C 3.375280 0.000000 8 C 4.189905 2.807207 0.000000 9 H 3.731907 4.594849 2.724716 0.000000 10 C 4.905511 2.427572 1.391611 4.090033 0.000000 11 C 4.575870 1.389684 2.423213 4.852943 1.406616 12 H 4.918407 3.896073 1.088935 2.517559 2.155436 13 H 5.984524 3.408043 2.156750 4.793989 1.088122 14 H 5.507127 2.152603 3.406087 5.919017 2.162318 15 O 2.782672 4.088276 3.466860 2.044157 4.503672 16 O 3.643101 3.633257 4.533551 4.563097 4.825533 17 S 2.513737 3.685097 4.200376 3.589823 4.851812 18 H 2.210499 4.199236 3.374956 1.809927 4.580186 19 H 1.771028 2.685705 4.598720 4.923611 4.848466 11 12 13 14 15 11 C 0.000000 12 H 3.412377 0.000000 13 H 2.162492 2.489090 0.000000 14 H 1.089735 4.306805 2.481300 0.000000 15 O 4.752584 3.793075 5.400637 5.765668 0.000000 16 O 4.421704 5.249399 5.695661 5.084284 2.757377 17 S 4.631718 4.836824 5.825442 5.501081 1.633651 18 H 4.906058 3.635314 5.509615 5.986370 2.077432 19 H 4.060837 5.548156 5.914619 4.756302 3.620963 16 17 18 19 16 O 0.000000 17 S 1.447954 0.000000 18 H 4.414144 3.137227 0.000000 19 H 3.013619 2.576771 3.769218 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): 1.7536452 0.8488284 0.7081259 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 345.1377949104 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= -0.000017 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.598467345821E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=8.37D-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=1.91D-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 6 -0.013230870 -0.001469874 -0.018190620 2 6 -0.002565694 -0.003908272 -0.006994173 3 6 -0.003939650 -0.003965601 -0.007448458 4 6 -0.013814670 -0.007630381 -0.011790085 5 1 0.000212662 -0.000020543 0.000172940 6 1 0.000128435 -0.000694978 -0.000295525 7 6 -0.000178762 0.000146405 0.001971125 8 6 -0.002127889 0.000823959 0.002558276 9 1 -0.000375862 -0.000375967 -0.000833360 10 6 0.000511039 -0.000153759 0.002715006 11 6 0.002060431 0.001553019 0.001219566 12 1 -0.000110671 0.000065912 0.000259895 13 1 -0.000036121 0.000240514 0.000179700 14 1 0.000068047 0.000045149 0.000133215 15 8 0.015692334 0.014662776 0.005630378 16 8 0.006365707 0.005891933 0.002363695 17 16 0.011254135 -0.005380705 0.030191352 18 1 0.000942254 0.000469609 -0.000383943 19 1 -0.000854857 -0.000299198 -0.001458984 ------------------------------------------------------------------- Cartesian Forces: Max 0.030191352 RMS 0.006923293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005848 at pt 33 Maximum DWI gradient std dev = 0.004440165 at pt 36 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 = 0.26518 NET REACTION COORDINATE UP TO THIS POINT = 3.71933 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805911 -0.610048 1.372739 2 6 0 0.542373 -0.338631 0.838736 3 6 0 0.793297 0.948746 0.319637 4 6 0 -0.357949 1.896811 0.370069 5 1 0 1.261947 -2.376315 0.967454 6 1 0 -1.138212 0.080692 2.157897 7 6 0 1.458251 -1.377143 0.582777 8 6 0 1.945077 1.188056 -0.449023 9 1 0 -0.207129 2.833978 -0.192769 10 6 0 2.824147 0.143181 -0.727074 11 6 0 2.575643 -1.139907 -0.212304 12 1 0 2.127338 2.179884 -0.859757 13 1 0 3.695827 0.312845 -1.355999 14 1 0 3.256641 -1.956626 -0.450174 15 8 0 -1.507483 1.285640 -0.324236 16 8 0 -1.742157 -1.346890 -1.127312 17 16 0 -1.974065 -0.285747 -0.167628 18 1 0 -0.709495 2.125226 1.392196 19 1 0 -0.950805 -1.629160 1.744618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475363 0.000000 3 C 2.469074 1.410591 0.000000 4 C 2.736852 2.455082 1.492225 0.000000 5 H 2.749544 2.164836 3.419844 4.608746 0.000000 6 H 1.097278 2.177242 2.804183 2.665226 3.635217 7 C 2.517718 1.408139 2.433345 3.750014 1.088511 8 C 3.757649 2.440630 1.405242 2.545029 3.895871 9 H 3.830232 3.419240 2.194883 1.103547 5.536376 10 C 4.260738 2.808985 2.422579 3.795349 3.414638 11 C 3.772005 2.425061 2.796819 4.262250 2.155535 12 H 4.622955 3.426355 2.164795 2.787338 4.984632 13 H 5.344472 3.896865 3.411276 4.682024 4.307410 14 H 4.651947 3.412690 3.886112 5.346684 2.482863 15 O 2.639235 2.862284 2.412811 1.475472 4.769499 16 O 2.769431 3.178209 3.713776 3.831419 3.804262 17 S 1.960226 2.710724 3.069152 2.768485 4.016300 18 H 2.737042 2.818525 2.189262 1.104763 4.932633 19 H 1.094476 2.171559 3.423166 3.830579 2.461401 6 7 8 9 10 6 H 0.000000 7 C 3.368666 0.000000 8 C 4.186760 2.807464 0.000000 9 H 3.738065 4.594399 2.721528 0.000000 10 C 4.901760 2.427502 1.393499 4.088338 0.000000 11 C 4.571700 1.391761 2.423440 4.851388 1.404656 12 H 4.916977 3.896283 1.088873 2.514448 2.156689 13 H 5.980743 3.409055 2.157249 4.789810 1.088190 14 H 5.501585 2.153368 3.407232 5.917250 2.161693 15 O 2.783747 4.087624 3.456192 2.026217 4.497834 16 O 3.632538 3.628765 4.525674 4.550751 4.819921 17 S 2.498197 3.679001 4.196540 3.585440 4.849722 18 H 2.224908 4.197722 3.363796 1.807433 4.572355 19 H 1.769044 2.686436 4.597270 4.922004 4.847753 11 12 13 14 15 11 C 0.000000 12 H 3.411918 0.000000 13 H 2.161790 2.488423 0.000000 14 H 1.089665 4.307412 2.482721 0.000000 15 O 4.750550 3.781320 5.393078 5.764115 0.000000 16 O 4.418539 5.242396 5.690227 5.081169 2.762284 17 S 4.629410 4.835276 5.823934 5.498359 1.646658 18 H 4.901801 3.622417 5.499469 5.982147 2.070707 19 H 4.062604 5.546760 5.914084 4.756779 3.617472 16 17 18 19 16 O 0.000000 17 S 1.449413 0.000000 18 H 4.412471 3.137671 0.000000 19 H 2.992306 2.551177 3.778604 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): 1.7616502 0.8518976 0.7090952 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 345.4634250023 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000020 -0.000064 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.628192183949E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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=5.18D-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=1.77D-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 6 -0.009944141 -0.002215804 -0.014562874 2 6 -0.003155915 -0.003714663 -0.006828861 3 6 -0.003766858 -0.003548101 -0.006697976 4 6 -0.006325919 -0.003191844 -0.007729514 5 1 0.000223220 -0.000029845 0.000201849 6 1 0.000044667 -0.000688320 -0.000305159 7 6 0.000027527 -0.000338356 0.001403768 8 6 -0.001499236 0.000535208 0.001766930 9 1 -0.000034654 -0.000166023 -0.000621709 10 6 0.000574418 0.000339837 0.002629969 11 6 0.001794329 0.001224759 0.001695603 12 1 -0.000057209 0.000077538 0.000272443 13 1 0.000028973 0.000213359 0.000240384 14 1 0.000142427 0.000084004 0.000204742 15 8 0.007552445 0.009328213 0.001259179 16 8 0.006391436 0.006313218 0.002229462 17 16 0.008023938 -0.004218766 0.026481051 18 1 0.000673086 0.000365398 -0.000366593 19 1 -0.000692535 -0.000369812 -0.001272696 ------------------------------------------------------------------- Cartesian Forces: Max 0.026481051 RMS 0.005313985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003884 at pt 33 Maximum DWI gradient std dev = 0.004971514 at pt 36 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 = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 3.98387 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817437 -0.613701 1.355303 2 6 0 0.537889 -0.343575 0.829390 3 6 0 0.788373 0.944090 0.310941 4 6 0 -0.363280 1.894518 0.361168 5 1 0 1.265596 -2.376937 0.970887 6 1 0 -1.137710 0.069828 2.154241 7 6 0 1.458361 -1.377901 0.584282 8 6 0 1.943413 1.188585 -0.447118 9 1 0 -0.205909 2.832252 -0.201703 10 6 0 2.825081 0.143840 -0.723484 11 6 0 2.578040 -1.138380 -0.209662 12 1 0 2.126870 2.181200 -0.855307 13 1 0 3.697005 0.316091 -1.351478 14 1 0 3.259700 -1.954925 -0.446039 15 8 0 -1.502697 1.293287 -0.324441 16 8 0 -1.735468 -1.340165 -1.125168 17 16 0 -1.970883 -0.287593 -0.154924 18 1 0 -0.700530 2.130950 1.387192 19 1 0 -0.960353 -1.635662 1.725484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478669 0.000000 3 C 2.469014 1.410537 0.000000 4 C 2.736005 2.457722 1.494035 0.000000 5 H 2.756049 2.164287 3.419429 4.611976 0.000000 6 H 1.099131 2.175722 2.805688 2.672891 3.628067 7 C 2.521454 1.406121 2.432127 3.751917 1.088437 8 C 3.757559 2.439771 1.403049 2.544110 3.896552 9 H 3.830512 3.420858 2.194665 1.104959 5.538587 10 C 4.261826 2.807176 2.420457 3.795653 3.414264 11 C 3.775403 2.423543 2.794748 4.263295 2.156438 12 H 4.622468 3.426012 2.163827 2.786188 4.985317 13 H 5.345219 3.895043 3.408543 4.680866 4.307845 14 H 4.654757 3.410487 3.883911 5.347502 2.482383 15 O 2.632057 2.859132 2.403051 1.459387 4.776177 16 O 2.742857 3.159373 3.694592 3.815137 3.804567 17 S 1.928100 2.695541 3.057379 2.759048 4.013429 18 H 2.747325 2.822783 2.187187 1.105605 4.935586 19 H 1.096295 2.171911 3.422586 3.831452 2.464499 6 7 8 9 10 6 H 0.000000 7 C 3.361588 0.000000 8 C 4.184734 2.808186 0.000000 9 H 3.748294 4.594883 2.716883 0.000000 10 C 4.898009 2.427729 1.394707 4.084937 0.000000 11 C 4.566684 1.393340 2.423614 4.849367 1.403258 12 H 4.916580 3.896988 1.088834 2.508570 2.157709 13 H 5.977055 3.410030 2.157360 4.783909 1.088256 14 H 5.495298 2.153913 3.407972 5.914999 2.161177 15 O 2.788177 4.090096 3.449882 2.016218 4.495567 16 O 3.619381 3.622732 4.515362 4.538877 4.812715 17 S 2.480760 3.673542 4.193589 3.584795 4.848780 18 H 2.242257 4.197322 3.353085 1.805841 4.564372 19 H 1.767480 2.686812 4.596566 4.923971 4.847017 11 12 13 14 15 11 C 0.000000 12 H 3.411748 0.000000 13 H 2.161323 2.488000 0.000000 14 H 1.089624 4.307938 2.483660 0.000000 15 O 4.751694 3.774118 5.389492 5.765943 0.000000 16 O 4.414207 5.233593 5.683852 5.078470 2.762321 17 S 4.628125 4.834983 5.824186 5.497613 1.657443 18 H 4.897702 3.609089 5.489294 5.978172 2.067568 19 H 4.063533 5.546157 5.913376 4.756710 3.615947 16 17 18 19 16 O 0.000000 17 S 1.450759 0.000000 18 H 4.408139 3.137079 0.000000 19 H 2.968895 2.524756 3.790688 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): 1.7697799 0.8547888 0.7098017 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 345.7527925862 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000097 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.650371955636E-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=6.72D-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=8.73D-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=5.87D-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 6 -0.006462209 -0.002865887 -0.010154782 2 6 -0.003166861 -0.003351062 -0.006424789 3 6 -0.003244590 -0.003046158 -0.005729858 4 6 -0.001885235 -0.000467852 -0.005169700 5 1 0.000208590 -0.000034160 0.000199211 6 1 0.000058504 -0.000675221 -0.000196915 7 6 0.000110010 -0.000695029 0.000765694 8 6 -0.000921219 0.000226803 0.001011937 9 1 0.000145826 -0.000051331 -0.000474553 10 6 0.000761701 0.000574500 0.002474246 11 6 0.001633871 0.000948822 0.002038465 12 1 -0.000007372 0.000072273 0.000258618 13 1 0.000104321 0.000175146 0.000296698 14 1 0.000215813 0.000115160 0.000285062 15 8 0.002162448 0.005586937 -0.001259099 16 8 0.006246630 0.006429201 0.001838457 17 16 0.004042656 -0.002814250 0.021573251 18 1 0.000452567 0.000296543 -0.000326766 19 1 -0.000455451 -0.000424436 -0.001005176 ------------------------------------------------------------------- Cartesian Forces: Max 0.021573251 RMS 0.004040105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002029 at pt 33 Maximum DWI gradient std dev = 0.004022090 at pt 35 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 = 0.26434 NET REACTION COORDINATE UP TO THIS POINT = 4.24820 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826506 -0.619437 1.340498 2 6 0 0.532477 -0.349286 0.818186 3 6 0 0.782963 0.938951 0.301273 4 6 0 -0.365017 1.894661 0.352773 5 1 0 1.269803 -2.377886 0.974849 6 1 0 -1.135797 0.055987 2.152634 7 6 0 1.458597 -1.379406 0.585089 8 6 0 1.942142 1.188748 -0.445851 9 1 0 -0.202207 2.831557 -0.211341 10 6 0 2.826758 0.144896 -0.719063 11 6 0 2.581069 -1.136837 -0.205742 12 1 0 2.127159 2.182628 -0.850172 13 1 0 3.700149 0.319522 -1.344458 14 1 0 3.265185 -1.952224 -0.438968 15 8 0 -1.501774 1.299384 -0.326817 16 8 0 -1.727026 -1.331344 -1.123040 17 16 0 -1.969446 -0.289005 -0.141746 18 1 0 -0.692587 2.137081 1.380864 19 1 0 -0.967469 -1.645003 1.706543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480752 0.000000 3 C 2.469605 1.410494 0.000000 4 C 2.740303 2.461179 1.494621 0.000000 5 H 2.760498 2.164119 3.419375 4.616738 0.000000 6 H 1.100647 2.174427 2.808701 2.685949 3.619091 7 C 2.523864 1.404699 2.431422 3.754871 1.088356 8 C 3.758455 2.439363 1.401531 2.541475 3.897603 9 H 3.835012 3.423075 2.194377 1.105670 5.541855 10 C 4.262902 2.805544 2.418410 3.794461 3.414363 11 C 3.777582 2.421858 2.792695 4.263959 2.157178 12 H 4.623282 3.425933 2.163197 2.782255 4.986387 13 H 5.346143 3.893389 3.406186 4.678379 4.308339 14 H 4.656689 3.408451 3.881787 5.348247 2.482261 15 O 2.630171 2.857852 2.396755 1.452038 4.785216 16 O 2.717861 3.136583 3.671914 3.800027 3.804914 17 S 1.900669 2.680433 3.046292 2.754476 4.012847 18 H 2.760065 2.828322 2.185927 1.105912 4.939711 19 H 1.098019 2.172073 3.422808 3.837299 2.465335 6 7 8 9 10 6 H 0.000000 7 C 3.353867 0.000000 8 C 4.184373 2.809283 0.000000 9 H 3.763477 4.596170 2.711465 0.000000 10 C 4.894526 2.428204 1.395285 4.080509 0.000000 11 C 4.560686 1.394345 2.423681 4.847144 1.402391 12 H 4.917959 3.898081 1.088809 2.501031 2.158468 13 H 5.973732 3.410875 2.157230 4.777306 1.088313 14 H 5.487982 2.154199 3.408254 5.912628 2.160690 15 O 2.797794 4.095276 3.447748 2.012403 4.496987 16 O 3.606145 3.614998 4.502471 4.526148 4.804105 17 S 2.465394 3.669978 4.192463 3.586904 4.850272 18 H 2.263409 4.198396 3.343354 1.804962 4.556784 19 H 1.766550 2.685888 4.596606 4.929858 4.845974 11 12 13 14 15 11 C 0.000000 12 H 3.411770 0.000000 13 H 2.161018 2.487928 0.000000 14 H 1.089616 4.308270 2.483935 0.000000 15 O 4.755990 3.771362 5.390337 5.771432 0.000000 16 O 4.408963 5.222758 5.677025 5.076969 2.757796 17 S 4.629266 4.836632 5.827618 5.500545 1.666117 18 H 4.894148 3.595908 5.479693 5.974793 2.067050 19 H 4.062904 5.546555 5.912244 4.755309 3.617935 16 17 18 19 16 O 0.000000 17 S 1.451957 0.000000 18 H 4.401088 3.136017 0.000000 19 H 2.946498 2.501772 3.806020 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): 1.7775579 0.8571080 0.7101282 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 345.9803834705 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000215 -0.000118 -0.000151 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.667183300519E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-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 6 -0.003454761 -0.003193770 -0.005927447 2 6 -0.002638090 -0.002863945 -0.005653300 3 6 -0.002619103 -0.002501888 -0.004794294 4 6 -0.000371083 0.000369494 -0.004057530 5 1 0.000170044 -0.000037678 0.000151227 6 1 0.000144982 -0.000645094 -0.000033998 7 6 0.000133456 -0.000873686 0.000149039 8 6 -0.000508897 -0.000046639 0.000428011 9 1 0.000168187 -0.000030394 -0.000412326 10 6 0.001037345 0.000569940 0.002307000 11 6 0.001642333 0.000713021 0.002176034 12 1 0.000022680 0.000047949 0.000209402 13 1 0.000169790 0.000138901 0.000336989 14 1 0.000270144 0.000128496 0.000349261 15 8 -0.000398686 0.003464885 -0.001911784 16 8 0.005851963 0.006296329 0.001272333 17 16 0.000288571 -0.001347984 0.016436071 18 1 0.000304927 0.000245663 -0.000302161 19 1 -0.000213799 -0.000433600 -0.000722527 ------------------------------------------------------------------- Cartesian Forces: Max 0.016436071 RMS 0.003074024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001038 at pt 33 Maximum DWI gradient std dev = 0.003711967 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26451 NET REACTION COORDINATE UP TO THIS POINT = 4.51271 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832071 -0.627004 1.330277 2 6 0 0.527105 -0.355392 0.806056 3 6 0 0.777432 0.933573 0.290899 4 6 0 -0.365551 1.895458 0.343758 5 1 0 1.273930 -2.379293 0.978064 6 1 0 -1.130835 0.039579 2.154844 7 6 0 1.458984 -1.381572 0.584806 8 6 0 1.941273 1.188373 -0.445383 9 1 0 -0.198117 2.830512 -0.222795 10 6 0 2.829587 0.146089 -0.713750 11 6 0 2.585141 -1.135381 -0.200633 12 1 0 2.128004 2.183646 -0.845407 13 1 0 3.705760 0.323077 -1.334656 14 1 0 3.273418 -1.948747 -0.428670 15 8 0 -1.503662 1.304290 -0.330038 16 8 0 -1.717155 -1.320412 -1.121372 17 16 0 -1.970466 -0.289609 -0.129100 18 1 0 -0.685530 2.143480 1.373001 19 1 0 -0.970715 -1.656712 1.689690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481871 0.000000 3 C 2.471074 1.410489 0.000000 4 C 2.748395 2.465132 1.494800 0.000000 5 H 2.762211 2.164142 3.419617 4.622092 0.000000 6 H 1.101592 2.173476 2.813361 2.703697 3.608137 7 C 2.524685 1.403708 2.431211 3.758451 1.088276 8 C 3.760320 2.439094 1.400557 2.538533 3.898690 9 H 3.842961 3.425560 2.194073 1.106048 5.545363 10 C 4.264207 2.804053 2.416772 3.793088 3.414653 11 C 3.778819 2.420189 2.791054 4.264848 2.157757 12 H 4.625517 3.425919 2.162850 2.777586 4.987475 13 H 5.347564 3.891891 3.404444 4.676006 4.308744 14 H 4.657891 3.406694 3.880141 5.349453 2.482383 15 O 2.633927 2.858192 2.392986 1.448715 4.795302 16 O 2.697178 3.111743 3.646632 3.783551 3.804662 17 S 1.881372 2.667715 3.037025 2.752065 4.014810 18 H 2.774686 2.834831 2.185195 1.106002 4.944788 19 H 1.099408 2.172028 3.423771 3.846514 2.463121 6 7 8 9 10 6 H 0.000000 7 C 3.345423 0.000000 8 C 4.185542 2.810429 0.000000 9 H 3.783178 4.597810 2.706133 0.000000 10 C 4.891331 2.428692 1.395520 4.076046 0.000000 11 C 4.553821 1.394902 2.423696 4.845134 1.401859 12 H 4.921236 3.899215 1.088787 2.493375 2.158979 13 H 5.970732 3.411475 2.157072 4.771134 1.088361 14 H 5.479547 2.154296 3.408285 5.910605 2.160230 15 O 2.813029 4.102202 3.448814 2.011294 4.501745 16 O 3.595405 3.605918 4.487211 4.510553 4.794752 17 S 2.455554 3.669220 4.193587 3.589590 4.855117 18 H 2.288225 4.200736 3.334493 1.804480 4.549741 19 H 1.766185 2.683264 4.597034 4.938591 4.844472 11 12 13 14 15 11 C 0.000000 12 H 3.411840 0.000000 13 H 2.160763 2.488051 0.000000 14 H 1.089629 4.308401 2.483729 0.000000 15 O 4.763092 3.771985 5.395379 5.780352 0.000000 16 O 4.403606 5.209590 5.670499 5.077447 2.749700 17 S 4.634005 4.840201 5.835092 5.508249 1.672960 18 H 4.891271 3.583143 5.470713 5.972069 2.067346 19 H 4.060691 5.547714 5.910639 4.752410 3.623653 16 17 18 19 16 O 0.000000 17 S 1.453040 0.000000 18 H 4.391434 3.134850 0.000000 19 H 2.927856 2.485251 3.824013 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): 1.7849595 0.8585304 0.7100308 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 346.1412469864 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 0.000078 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.680301654169E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=4.37D-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 6 -0.001430082 -0.003067007 -0.002882016 2 6 -0.001889253 -0.002346867 -0.004597454 3 6 -0.002051338 -0.002043957 -0.004023334 4 6 -0.000180826 0.000245892 -0.003581277 5 1 0.000121979 -0.000045285 0.000072200 6 1 0.000227662 -0.000584506 0.000085853 7 6 0.000191269 -0.000899151 -0.000342316 8 6 -0.000265024 -0.000276467 0.000021045 9 1 0.000115484 -0.000057997 -0.000396079 10 6 0.001318826 0.000467637 0.002177552 11 6 0.001764973 0.000504935 0.002130684 12 1 0.000026855 0.000014178 0.000134901 13 1 0.000211627 0.000115598 0.000358171 14 1 0.000294282 0.000125597 0.000375246 15 8 -0.001547030 0.002174619 -0.001626547 16 8 0.005188042 0.006046204 0.000700785 17 16 -0.002270911 -0.000184548 0.012174587 18 1 0.000218561 0.000197970 -0.000287433 19 1 -0.000045096 -0.000386847 -0.000494569 ------------------------------------------------------------------- Cartesian Forces: Max 0.012174587 RMS 0.002413181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000390 at pt 33 Maximum DWI gradient std dev = 0.003715188 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 4.77726 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834454 -0.635295 1.324471 2 6 0 0.522629 -0.361443 0.794358 3 6 0 0.772153 0.928131 0.280220 4 6 0 -0.366204 1.895649 0.333860 5 1 0 1.277417 -2.381279 0.979223 6 1 0 -1.122915 0.022312 2.160351 7 6 0 1.459673 -1.384145 0.583352 8 6 0 1.940737 1.187334 -0.445782 9 1 0 -0.195135 2.828121 -0.236404 10 6 0 2.833770 0.147249 -0.707587 11 6 0 2.590476 -1.134132 -0.194697 12 1 0 2.128831 2.183748 -0.842263 13 1 0 3.713770 0.326837 -1.322369 14 1 0 3.283953 -1.944954 -0.415982 15 8 0 -1.507778 1.307989 -0.332967 16 8 0 -1.706776 -1.307712 -1.120498 17 16 0 -1.973699 -0.289371 -0.117564 18 1 0 -0.679097 2.149703 1.363867 19 1 0 -0.970615 -1.669167 1.675747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482460 0.000000 3 C 2.473043 1.410532 0.000000 4 C 2.757942 2.469118 1.494933 0.000000 5 H 2.761821 2.164167 3.419954 4.627105 0.000000 6 H 1.101977 2.172790 2.818986 2.723614 3.596374 7 C 2.524491 1.403031 2.431295 3.762064 1.088212 8 C 3.762639 2.438788 1.399948 2.536046 3.899439 9 H 3.852312 3.427969 2.193743 1.106331 5.548334 10 C 4.265853 2.802853 2.415741 3.792275 3.414823 11 C 3.779796 2.418940 2.790121 4.266251 2.158145 12 H 4.628477 3.425845 2.162665 2.773349 4.988205 13 H 5.349560 3.890713 3.403375 4.674446 4.308948 14 H 4.658934 3.405488 3.879234 5.351275 2.482572 15 O 2.641366 2.860142 2.391312 1.446787 4.805190 16 O 2.681597 3.087449 3.620233 3.764812 3.803522 17 S 1.870028 2.658656 3.029892 2.749934 4.018554 18 H 2.789606 2.841538 2.184641 1.106056 4.950323 19 H 1.100376 2.171812 3.425009 3.856668 2.458840 6 7 8 9 10 6 H 0.000000 7 C 3.336886 0.000000 8 C 4.187501 2.811235 0.000000 9 H 3.804967 4.599302 2.701475 0.000000 10 C 4.888357 2.428958 1.395646 4.072266 0.000000 11 C 4.546745 1.395200 2.423717 4.843636 1.401494 12 H 4.925581 3.900002 1.088769 2.486584 2.159260 13 H 5.967880 3.411771 2.156967 4.766055 1.088397 14 H 5.470660 2.154338 3.408276 5.909192 2.159864 15 O 2.831558 4.110109 3.452468 2.010761 4.509622 16 O 3.588011 3.596574 4.470441 4.491302 4.785809 17 S 2.451505 3.671221 4.196569 3.591124 4.863181 18 H 2.314553 4.203764 3.326336 1.804255 4.543235 19 H 1.766108 2.679713 4.597439 4.948059 4.842829 11 12 13 14 15 11 C 0.000000 12 H 3.411859 0.000000 13 H 2.160523 2.488102 0.000000 14 H 1.089638 4.308388 2.483408 0.000000 15 O 4.772709 3.775084 5.404270 5.792168 0.000000 16 O 4.399274 5.194188 5.665228 5.080334 2.738922 17 S 4.642334 4.844818 5.846244 5.520228 1.677808 18 H 4.889049 3.571083 5.462233 5.969912 2.067472 19 H 4.057856 5.549045 5.908992 4.748972 3.631382 16 17 18 19 16 O 0.000000 17 S 1.454009 0.000000 18 H 4.379716 3.133642 0.000000 19 H 2.914029 2.475071 3.842658 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): 1.7923071 0.8589307 0.7095366 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 346.2450693617 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000435 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.691044216172E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-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=9.93D-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=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-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 6 -0.000383559 -0.002603211 -0.001265620 2 6 -0.001228846 -0.001900498 -0.003552153 3 6 -0.001590549 -0.001725527 -0.003417975 4 6 -0.000276254 -0.000084655 -0.003260217 5 1 0.000082588 -0.000055707 -0.000003229 6 1 0.000257541 -0.000490846 0.000126508 7 6 0.000292915 -0.000839395 -0.000632986 8 6 -0.000129898 -0.000457742 -0.000257654 9 1 0.000056887 -0.000092922 -0.000385790 10 6 0.001538405 0.000375073 0.002081679 11 6 0.001879283 0.000346992 0.001990074 12 1 0.000014394 -0.000016245 0.000057304 13 1 0.000230526 0.000104116 0.000363803 14 1 0.000291137 0.000114011 0.000364874 15 8 -0.002165094 0.001316674 -0.001064760 16 8 0.004345691 0.005737509 0.000231293 17 16 -0.003418600 0.000425229 0.009237917 18 1 0.000172397 0.000156093 -0.000271895 19 1 0.000031036 -0.000308949 -0.000341171 ------------------------------------------------------------------- Cartesian Forces: Max 0.009237917 RMS 0.001999955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 32 Maximum DWI gradient std dev = 0.003859029 at pt 36 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 = 0.26494 NET REACTION COORDINATE UP TO THIS POINT = 5.04220 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834823 -0.643180 1.321385 2 6 0 0.519317 -0.367205 0.783829 3 6 0 0.767341 0.922665 0.269534 4 6 0 -0.367256 1.894870 0.323314 5 1 0 1.280213 -2.383834 0.978038 6 1 0 -1.113377 0.006124 2.167133 7 6 0 1.460801 -1.386885 0.581037 8 6 0 1.940448 1.185631 -0.447016 9 1 0 -0.193594 2.824174 -0.251810 10 6 0 2.839244 0.148352 -0.700691 11 6 0 2.596966 -1.133096 -0.188271 12 1 0 2.129162 2.182754 -0.841402 13 1 0 3.723743 0.330889 -1.308148 14 1 0 3.295955 -1.941187 -0.402050 15 8 0 -1.513771 1.310579 -0.334914 16 8 0 -1.696857 -1.293749 -1.120552 17 16 0 -1.978279 -0.288640 -0.107090 18 1 0 -0.672872 2.155553 1.353932 19 1 0 -0.968797 -1.680756 1.664493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482843 0.000000 3 C 2.474912 1.410596 0.000000 4 C 2.767031 2.472867 1.495120 0.000000 5 H 2.760641 2.164133 3.420227 4.631428 0.000000 6 H 1.102033 2.172232 2.824540 2.742941 3.585404 7 C 2.524104 1.402592 2.431449 3.765386 1.088177 8 C 3.764827 2.438420 1.399563 2.534152 3.899714 9 H 3.861173 3.430115 2.193383 1.106586 5.550494 10 C 4.267795 2.802081 2.415301 3.792170 3.414773 11 C 3.781039 2.418304 2.789851 4.268127 2.158347 12 H 4.631281 3.425679 2.162536 2.769756 4.988468 13 H 5.351988 3.889994 3.402881 4.673755 4.308969 14 H 4.660298 3.404915 3.878990 5.353559 2.482700 15 O 2.649806 2.863563 2.391507 1.445391 4.814445 16 O 2.670093 3.065384 3.594037 3.744312 3.802014 17 S 1.863794 2.652903 3.024489 2.747427 4.023072 18 H 2.803604 2.847919 2.184066 1.106134 4.955994 19 H 1.101016 2.171513 3.426060 3.865968 2.454299 6 7 8 9 10 6 H 0.000000 7 C 3.329049 0.000000 8 C 4.189375 2.811547 0.000000 9 H 3.826054 4.600399 2.697603 0.000000 10 C 4.885474 2.428968 1.395755 4.069351 0.000000 11 C 4.540087 1.395391 2.423728 4.842648 1.401207 12 H 4.929814 3.900304 1.088765 2.480773 2.159354 13 H 5.964963 3.411844 2.156913 4.762127 1.088423 14 H 5.462136 2.154414 3.408285 5.908315 2.159616 15 O 2.849940 4.118660 3.458296 2.010160 4.520321 16 O 3.583154 3.588159 4.453197 4.468982 4.778300 17 S 2.450924 3.675178 4.200648 3.591052 4.873587 18 H 2.339954 4.206994 3.318676 1.804209 4.537102 19 H 1.766101 2.676412 4.597646 4.956566 4.841581 11 12 13 14 15 11 C 0.000000 12 H 3.411786 0.000000 13 H 2.160325 2.487960 0.000000 14 H 1.089632 4.308286 2.483212 0.000000 15 O 4.784476 3.779972 5.416506 5.806200 0.000000 16 O 4.396803 5.177106 5.661939 5.085626 2.726403 17 S 4.653232 4.849544 5.859985 5.534931 1.680825 18 H 4.887274 3.559724 5.454017 5.968110 2.067194 19 H 4.055531 5.550097 5.907897 4.746213 3.639053 16 17 18 19 16 O 0.000000 17 S 1.454836 0.000000 18 H 4.366842 3.132531 0.000000 19 H 2.904535 2.468916 3.860219 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): 1.7999593 0.8584371 0.7087186 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 346.3096829170 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000477 -0.000236 -0.000029 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.700233421126E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-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=1.57D-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 6 0.000064353 -0.002045915 -0.000588792 2 6 -0.000756513 -0.001559240 -0.002736382 3 6 -0.001234718 -0.001503282 -0.002950063 4 6 -0.000343377 -0.000332793 -0.002967748 5 1 0.000059017 -0.000061895 -0.000051725 6 1 0.000245744 -0.000383402 0.000116308 7 6 0.000393774 -0.000750136 -0.000731739 8 6 -0.000047862 -0.000576809 -0.000443529 9 1 0.000016403 -0.000117904 -0.000369629 10 6 0.001661323 0.000316700 0.001991144 11 6 0.001912446 0.000250028 0.001835886 12 1 -0.000000583 -0.000038050 -0.000005758 13 1 0.000233007 0.000097374 0.000358653 14 1 0.000272983 0.000099999 0.000337486 15 8 -0.002498307 0.000790687 -0.000476184 16 8 0.003455743 0.005363181 -0.000136309 17 16 -0.003635318 0.000557273 0.007312363 18 1 0.000151427 0.000126386 -0.000254806 19 1 0.000050458 -0.000232202 -0.000239176 ------------------------------------------------------------------- Cartesian Forces: Max 0.007312363 RMS 0.001717086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004228130 at pt 36 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.30751 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834125 -0.650134 1.319534 2 6 0 0.517027 -0.372664 0.774414 3 6 0 0.763033 0.917172 0.258885 4 6 0 -0.368567 1.893274 0.312354 5 1 0 1.282614 -2.386794 0.975143 6 1 0 -1.103317 -0.007878 2.173585 7 6 0 1.462409 -1.389654 0.578299 8 6 0 1.940366 1.183373 -0.448993 9 1 0 -0.193201 2.818893 -0.268624 10 6 0 2.845790 0.149426 -0.693177 11 6 0 2.604356 -1.132195 -0.181471 12 1 0 2.128912 2.180773 -0.842797 13 1 0 3.735208 0.335220 -1.292440 14 1 0 3.308796 -1.937543 -0.387478 15 8 0 -1.521285 1.312386 -0.335497 16 8 0 -1.688040 -1.278973 -1.121578 17 16 0 -1.983473 -0.287824 -0.097431 18 1 0 -0.666334 2.161225 1.343531 19 1 0 -0.966415 -1.690718 1.655514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483158 0.000000 3 C 2.476356 1.410662 0.000000 4 C 2.774901 2.476338 1.495377 0.000000 5 H 2.759561 2.164055 3.420407 4.635156 0.000000 6 H 1.101980 2.171696 2.829321 2.760148 3.576055 7 C 2.523962 1.402311 2.431584 3.768397 1.088163 8 C 3.766594 2.438005 1.399309 2.532741 3.899602 9 H 3.868743 3.431965 2.192986 1.106823 5.551951 10 C 4.269903 2.801702 2.415312 3.792649 3.414560 11 C 3.782664 2.418169 2.790034 4.270315 2.158420 12 H 4.633497 3.425432 2.162409 2.766664 4.988366 13 H 5.354637 3.889688 3.402808 4.673742 4.308887 14 H 4.662092 3.404822 3.879187 5.356110 2.482735 15 O 2.657593 2.868103 2.393239 1.444265 4.823231 16 O 2.661510 3.046063 3.568822 3.722945 3.801090 17 S 1.860124 2.649494 3.020311 2.744637 4.027831 18 H 2.816463 2.853915 2.183395 1.106250 4.961712 19 H 1.101453 2.171222 3.426756 3.873823 2.450624 6 7 8 9 10 6 H 0.000000 7 C 3.322227 0.000000 8 C 4.190585 2.811448 0.000000 9 H 3.844909 4.601107 2.694358 0.000000 10 C 4.882470 2.428819 1.395874 4.067156 0.000000 11 C 4.534007 1.395557 2.423697 4.842005 1.400959 12 H 4.933159 3.900217 1.088778 2.475698 2.159321 13 H 5.961742 3.411814 2.156902 4.759120 1.088439 14 H 5.454300 2.154542 3.408299 5.907774 2.159460 15 O 2.865884 4.127768 3.465913 2.009438 4.533404 16 O 3.579899 3.581502 4.436309 4.444612 4.772783 17 S 2.451644 3.680319 4.205298 3.589717 4.885477 18 H 2.363250 4.210210 3.311226 1.804280 4.531063 19 H 1.766095 2.673989 4.597687 4.963543 4.841011 11 12 13 14 15 11 C 0.000000 12 H 3.411621 0.000000 13 H 2.160182 2.487655 0.000000 14 H 1.089615 4.308128 2.483191 0.000000 15 O 4.797980 3.786210 5.431511 5.821891 0.000000 16 O 4.396590 5.159135 5.660956 5.093229 2.713092 17 S 4.665641 4.853993 5.875334 5.551019 1.682547 18 H 4.885658 3.548776 5.445752 5.966402 2.066544 19 H 4.054241 5.550770 5.907632 4.744699 3.645633 16 17 18 19 16 O 0.000000 17 S 1.455518 0.000000 18 H 4.353803 3.131943 0.000000 19 H 2.898709 2.464820 3.876190 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): 1.8080113 0.8572523 0.7076386 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 346.3479636083 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000493 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.708272430084E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-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=9.12D-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=9.51D-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 6 0.000240714 -0.001554315 -0.000345427 2 6 -0.000446811 -0.001301710 -0.002174542 3 6 -0.000964658 -0.001327434 -0.002594576 4 6 -0.000343551 -0.000455056 -0.002688061 5 1 0.000048161 -0.000060724 -0.000071232 6 1 0.000218417 -0.000284378 0.000088551 7 6 0.000468255 -0.000653655 -0.000699773 8 6 0.000013869 -0.000632484 -0.000559068 9 1 -0.000007293 -0.000131675 -0.000349038 10 6 0.001685185 0.000279827 0.001886789 11 6 0.001865998 0.000198641 0.001705171 12 1 -0.000009961 -0.000051598 -0.000048339 13 1 0.000223999 0.000090614 0.000345632 14 1 0.000249645 0.000087595 0.000308790 15 8 -0.002622565 0.000505328 0.000068589 16 8 0.002608680 0.004924400 -0.000424380 17 16 -0.003423379 0.000428200 0.005955940 18 1 0.000145674 0.000108931 -0.000238271 19 1 0.000049620 -0.000170508 -0.000166757 ------------------------------------------------------------------- Cartesian Forces: Max 0.005955940 RMS 0.001495493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004557512 at pt 36 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 = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 5.57299 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832848 -0.656103 1.318107 2 6 0 0.515520 -0.377848 0.765768 3 6 0 0.759192 0.911673 0.248186 4 6 0 -0.369915 1.891160 0.301136 5 1 0 1.284955 -2.389907 0.971454 6 1 0 -1.093258 -0.019418 2.178960 7 6 0 1.464479 -1.392361 0.575522 8 6 0 1.940497 1.180711 -0.451606 9 1 0 -0.193593 2.812585 -0.286607 10 6 0 2.853136 0.150487 -0.685173 11 6 0 2.612397 -1.131344 -0.174278 12 1 0 2.128276 2.178022 -0.846074 13 1 0 3.747716 0.339729 -1.275627 14 1 0 3.322139 -1.933989 -0.372373 15 8 0 -1.529963 1.313740 -0.334486 16 8 0 -1.680696 -1.263767 -1.123573 17 16 0 -1.988857 -0.287198 -0.088443 18 1 0 -0.659012 2.167057 1.332847 19 1 0 -0.963893 -1.698970 1.648474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483442 0.000000 3 C 2.477347 1.410720 0.000000 4 C 2.781562 2.479571 1.495687 0.000000 5 H 2.758865 2.163959 3.420523 4.638476 0.000000 6 H 1.101930 2.171117 2.833088 2.774844 3.568358 7 C 2.524128 1.402125 2.431697 3.771180 1.088159 8 C 3.767920 2.437553 1.399133 2.531672 3.899250 9 H 3.874991 3.433540 2.192548 1.107048 5.552905 10 C 4.272026 2.801574 2.415609 3.793522 3.414266 11 C 3.784546 2.418334 2.790478 4.272673 2.158422 12 H 4.635105 3.425126 2.162275 2.763936 4.988043 13 H 5.357304 3.889640 3.403000 4.674185 4.308768 14 H 4.664187 3.405004 3.879638 5.358791 2.482711 15 O 2.664079 2.873331 2.396120 1.443308 4.831795 16 O 2.655165 3.029493 3.545041 3.701554 3.801633 17 S 1.857641 2.647602 3.017015 2.741895 4.032693 18 H 2.828546 2.859658 2.182609 1.106402 4.967448 19 H 1.101765 2.170990 3.427140 3.880356 2.448075 6 7 8 9 10 6 H 0.000000 7 C 3.316324 0.000000 8 C 4.190926 2.811100 0.000000 9 H 3.861174 4.601526 2.691575 0.000000 10 C 4.879155 2.428600 1.396004 4.065487 0.000000 11 C 4.528354 1.395724 2.423626 4.841568 1.400736 12 H 4.935368 3.899896 1.088804 2.471184 2.159215 13 H 5.958035 3.411752 2.156920 4.756795 1.088449 14 H 5.447074 2.154708 3.408309 5.907427 2.159363 15 O 2.878443 4.137364 3.474983 2.008659 4.548373 16 O 3.577738 3.577092 4.420413 4.419121 4.769480 17 S 2.452533 3.686158 4.210281 3.587603 4.898220 18 H 2.384356 4.213337 3.303725 1.804426 4.524837 19 H 1.766081 2.672495 4.597650 4.969108 4.841086 11 12 13 14 15 11 C 0.000000 12 H 3.411391 0.000000 13 H 2.160086 2.487252 0.000000 14 H 1.089593 4.307938 2.483299 0.000000 15 O 4.812822 3.793602 5.448701 5.838842 0.000000 16 O 4.398789 5.141127 5.662330 5.103122 2.699800 17 S 4.678835 4.858199 5.891580 5.567694 1.683486 18 H 4.883953 3.537908 5.437143 5.964555 2.065601 19 H 4.053946 5.551157 5.908124 4.744379 3.650889 16 17 18 19 16 O 0.000000 17 S 1.456071 0.000000 18 H 4.341473 3.132399 0.000000 19 H 2.896110 2.461814 3.890853 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): 1.8163438 0.8555442 0.7063354 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 346.3656401405 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000506 -0.000203 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.715375708680E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-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=8.95D-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=5.76D-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 6 0.000308565 -0.001178986 -0.000273725 2 6 -0.000250948 -0.001097777 -0.001799554 3 6 -0.000758638 -0.001173133 -0.002321583 4 6 -0.000297888 -0.000482580 -0.002424504 5 1 0.000044645 -0.000053977 -0.000069911 6 1 0.000189337 -0.000205174 0.000059787 7 6 0.000514981 -0.000554860 -0.000596917 8 6 0.000068185 -0.000639367 -0.000622631 9 1 -0.000020769 -0.000137651 -0.000326603 10 6 0.001631343 0.000250863 0.001762183 11 6 0.001769058 0.000173911 0.001602853 12 1 -0.000012466 -0.000058653 -0.000072894 13 1 0.000207396 0.000082415 0.000326182 14 1 0.000225753 0.000078288 0.000284861 15 8 -0.002600889 0.000363795 0.000548043 16 8 0.001850811 0.004444109 -0.000639301 17 16 -0.003061504 0.000214268 0.004902639 18 1 0.000147741 0.000099784 -0.000223982 19 1 0.000045285 -0.000125275 -0.000114945 ------------------------------------------------------------------- Cartesian Forces: Max 0.004902639 RMS 0.001309659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005025103 at pt 36 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 = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 5.83853 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831215 -0.661257 1.316697 2 6 0 0.514586 -0.382765 0.757574 3 6 0 0.755768 0.906212 0.237344 4 6 0 -0.371118 1.888796 0.289758 5 1 0 1.287484 -2.392925 0.967780 6 1 0 -1.083419 -0.028739 2.183041 7 6 0 1.466982 -1.394920 0.572994 8 6 0 1.940870 1.177785 -0.454756 9 1 0 -0.194519 2.805504 -0.305631 10 6 0 2.861021 0.151526 -0.676830 11 6 0 2.620904 -1.130477 -0.166629 12 1 0 2.127526 2.174718 -0.850795 13 1 0 3.760863 0.344276 -1.258089 14 1 0 3.335824 -1.930448 -0.356630 15 8 0 -1.539495 1.314880 -0.331730 16 8 0 -1.675031 -1.248461 -1.126482 17 16 0 -1.994211 -0.286887 -0.080090 18 1 0 -0.650574 2.173349 1.321968 19 1 0 -0.961286 -1.705765 1.642988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483697 0.000000 3 C 2.477998 1.410769 0.000000 4 C 2.787304 2.482602 1.496025 0.000000 5 H 2.758497 2.163862 3.420608 4.641531 0.000000 6 H 1.101925 2.170463 2.835926 2.787263 3.561941 7 C 2.524494 1.401994 2.431809 3.773808 1.088158 8 C 3.768896 2.437077 1.399007 2.530835 3.898780 9 H 3.880176 3.434865 2.192072 1.107262 5.553520 10 C 4.274034 2.801560 2.416062 3.794618 3.413940 11 C 3.786496 2.418636 2.791062 4.275102 2.158394 12 H 4.636262 3.424784 2.162146 2.761492 4.987609 13 H 5.359832 3.889704 3.403335 4.674894 4.308638 14 H 4.666378 3.405313 3.880223 5.361517 2.482668 15 O 2.669099 2.878859 2.399809 1.442474 4.840284 16 O 2.650652 3.015547 3.522984 3.680803 3.804238 17 S 1.855728 2.646684 3.014404 2.739492 4.037691 18 H 2.840361 2.865285 2.181707 1.106582 4.973166 19 H 1.101990 2.170826 3.427321 3.885923 2.446439 6 7 8 9 10 6 H 0.000000 7 C 3.311080 0.000000 8 C 4.190465 2.810632 0.000000 9 H 3.875122 4.601754 2.689163 0.000000 10 C 4.875445 2.428353 1.396138 4.064199 0.000000 11 C 4.522918 1.395890 2.423538 4.841268 1.400533 12 H 4.936553 3.899463 1.088836 2.467183 2.159070 13 H 5.953787 3.411679 2.156955 4.754983 1.088453 14 H 5.440233 2.154892 3.408319 5.907213 2.159301 15 O 2.887454 4.147342 3.485236 2.007885 4.564759 16 O 3.576405 3.575181 4.405976 4.393216 4.768429 17 S 2.453150 3.692440 4.215507 3.585059 4.911372 18 H 2.403745 4.216344 3.295979 1.804629 4.518215 19 H 1.766066 2.671704 4.597597 4.973590 4.841603 11 12 13 14 15 11 C 0.000000 12 H 3.411132 0.000000 13 H 2.160020 2.486804 0.000000 14 H 1.089571 4.307734 2.483476 0.000000 15 O 4.828659 3.802077 5.467541 5.856748 0.000000 16 O 4.403441 5.123827 5.665957 5.115315 2.687139 17 S 4.692378 4.862325 5.908208 5.584535 1.683968 18 H 4.881983 3.526860 5.427981 5.962400 2.064429 19 H 4.054351 5.551384 5.909112 4.744904 3.654878 16 17 18 19 16 O 0.000000 17 S 1.456515 0.000000 18 H 4.330497 3.134309 0.000000 19 H 2.896295 2.459501 3.904756 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): 1.8247806 0.8534344 0.7048345 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 346.3649030889 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.721687578895E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-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=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-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 6 0.000331401 -0.000914780 -0.000270765 2 6 -0.000127448 -0.000928271 -0.001539546 3 6 -0.000598535 -0.001032399 -0.002100249 4 6 -0.000232198 -0.000455474 -0.002181532 5 1 0.000044567 -0.000044439 -0.000056901 6 1 0.000162562 -0.000147849 0.000035379 7 6 0.000541330 -0.000455903 -0.000463735 8 6 0.000116388 -0.000616637 -0.000650004 9 1 -0.000028979 -0.000139374 -0.000303685 10 6 0.001528419 0.000223685 0.001619571 11 6 0.001648139 0.000163604 0.001520999 12 1 -0.000010273 -0.000061157 -0.000084857 13 1 0.000186711 0.000073135 0.000301600 14 1 0.000202925 0.000071873 0.000265889 15 8 -0.002486735 0.000298137 0.000951965 16 8 0.001201980 0.003950373 -0.000783097 17 16 -0.002674554 0.000014477 0.004032151 18 1 0.000152344 0.000094891 -0.000212836 19 1 0.000041956 -0.000093891 -0.000080348 ------------------------------------------------------------------- Cartesian Forces: Max 0.004032151 RMS 0.001150886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005779195 at pt 72 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.10409 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829339 -0.665829 1.315071 2 6 0 0.514079 -0.387407 0.749634 3 6 0 0.752726 0.900836 0.226325 4 6 0 -0.372052 1.886376 0.278291 5 1 0 1.290367 -2.395646 0.964714 6 1 0 -1.073928 -0.036334 2.185850 7 6 0 1.469895 -1.397256 0.570924 8 6 0 1.941505 1.174696 -0.458357 9 1 0 -0.195833 2.797823 -0.325607 10 6 0 2.869223 0.152525 -0.668308 11 6 0 2.629742 -1.129544 -0.158476 12 1 0 2.126875 2.171028 -0.856597 13 1 0 3.774292 0.348732 -1.240220 14 1 0 3.349756 -1.926851 -0.340126 15 8 0 -1.549618 1.315949 -0.327162 16 8 0 -1.671135 -1.233336 -1.130196 17 16 0 -1.999428 -0.286903 -0.072393 18 1 0 -0.640854 2.180301 1.310921 19 1 0 -0.958546 -1.711485 1.638570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483917 0.000000 3 C 2.478455 1.410806 0.000000 4 C 2.792450 2.485454 1.496367 0.000000 5 H 2.758291 2.163772 3.420683 4.644408 0.000000 6 H 1.101972 2.169731 2.838078 2.797897 3.556320 7 C 2.524919 1.401898 2.431934 3.776326 1.088157 8 C 3.769635 2.436586 1.398922 2.530154 3.898263 9 H 3.884590 3.435958 2.191564 1.107466 5.553903 10 C 4.275845 2.801569 2.416587 3.795806 3.413609 11 C 3.788352 2.418979 2.791720 4.277535 2.158355 12 H 4.637144 3.424424 2.162035 2.759281 4.987127 13 H 5.362113 3.889782 3.403738 4.675723 4.308507 14 H 4.668478 3.405662 3.880882 5.364233 2.482632 15 O 2.672672 2.884398 2.404049 1.441743 4.848752 16 O 2.647643 3.004083 3.502848 3.661155 3.809213 17 S 1.854117 2.646421 3.012360 2.737604 4.042912 18 H 2.852367 2.870894 2.180698 1.106784 4.978831 19 H 1.102153 2.170718 3.427406 3.890879 2.445356 6 7 8 9 10 6 H 0.000000 7 C 3.306225 0.000000 8 C 4.189422 2.810119 0.000000 9 H 3.887275 4.601858 2.687076 0.000000 10 C 4.871377 2.428092 1.396271 4.063202 0.000000 11 C 4.517537 1.396044 2.423452 4.841076 1.400350 12 H 4.937010 3.898986 1.088869 2.463696 2.158909 13 H 5.949072 3.411592 2.156997 4.753573 1.088453 14 H 5.433561 2.155078 3.408334 5.907111 2.159264 15 O 2.893126 4.157582 3.496441 2.007159 4.582148 16 O 3.575699 3.575856 4.393307 4.367393 4.769570 17 S 2.453364 3.699046 4.220923 3.582263 4.924629 18 H 2.422090 4.219214 3.287881 1.804882 4.511082 19 H 1.766057 2.671317 4.597547 4.977306 4.842317 11 12 13 14 15 11 C 0.000000 12 H 3.410869 0.000000 13 H 2.159969 2.486345 0.000000 14 H 1.089549 4.307528 2.483682 0.000000 15 O 4.845197 3.811570 5.487549 5.875354 0.000000 16 O 4.410505 5.107782 5.671659 5.129768 2.675534 17 S 4.706024 4.866496 5.924837 5.601328 1.684153 18 H 4.879651 3.515472 5.418162 5.959834 2.063073 19 H 4.055100 5.551540 5.910303 4.745850 3.657707 16 17 18 19 16 O 0.000000 17 S 1.456865 0.000000 18 H 4.321278 3.137894 0.000000 19 H 2.898702 2.457694 3.918453 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): 1.8331678 0.8510121 0.7031574 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 346.3468944810 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000540 -0.000146 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.727321603915E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-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 6 0.000332138 -0.000739053 -0.000297354 2 6 -0.000047484 -0.000784803 -0.001344623 3 6 -0.000472047 -0.000904642 -0.001907362 4 6 -0.000164641 -0.000403771 -0.001961241 5 1 0.000045847 -0.000034134 -0.000038982 6 1 0.000138681 -0.000109659 0.000016352 7 6 0.000554878 -0.000360316 -0.000324198 8 6 0.000155469 -0.000579556 -0.000653599 9 1 -0.000034559 -0.000139270 -0.000280725 10 6 0.001400490 0.000197497 0.001465753 11 6 0.001520510 0.000161239 0.001449728 12 1 -0.000006120 -0.000060841 -0.000089208 13 1 0.000164771 0.000063688 0.000273540 14 1 0.000181666 0.000067642 0.000250131 15 8 -0.002317593 0.000270445 0.001273519 16 8 0.000667156 0.003467776 -0.000862781 17 16 -0.002315109 -0.000130527 0.003295998 18 1 0.000156173 0.000091465 -0.000204950 19 1 0.000039773 -0.000073179 -0.000059998 ------------------------------------------------------------------- Cartesian Forces: Max 0.003467776 RMS 0.001015372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006841365 at pt 72 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.36967 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827294 -0.670058 1.313077 2 6 0 0.513903 -0.391764 0.741858 3 6 0 0.750042 0.895585 0.215164 4 6 0 -0.372650 1.884018 0.266789 5 1 0 1.293711 -2.397931 0.962646 6 1 0 -1.064880 -0.042782 2.187509 7 6 0 1.473209 -1.399301 0.569455 8 6 0 1.942396 1.171511 -0.462340 9 1 0 -0.197450 2.789650 -0.346434 10 6 0 2.877564 0.153473 -0.659768 11 6 0 2.638816 -1.128506 -0.149806 12 1 0 2.126432 2.167067 -0.863224 13 1 0 3.787705 0.353004 -1.222401 14 1 0 3.363865 -1.923140 -0.322808 15 8 0 -1.560101 1.317034 -0.320807 16 8 0 -1.669005 -1.218616 -1.134567 17 16 0 -2.004465 -0.287192 -0.065378 18 1 0 -0.629832 2.188010 1.299697 19 1 0 -0.955634 -1.716528 1.634685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484099 0.000000 3 C 2.478838 1.410827 0.000000 4 C 2.797271 2.488142 1.496697 0.000000 5 H 2.758082 2.163690 3.420753 4.647157 0.000000 6 H 1.102068 2.168929 2.839827 2.807295 3.551052 7 C 2.525289 1.401828 2.432076 3.778754 1.088155 8 C 3.770234 2.436085 1.398876 2.529571 3.897729 9 H 3.888478 3.436829 2.191031 1.107658 5.554120 10 C 4.277417 2.801559 2.417145 3.796997 3.413280 11 C 3.790003 2.419319 2.792420 4.279927 2.158309 12 H 4.637894 3.424055 2.161952 2.757255 4.986625 13 H 5.364096 3.889829 3.404172 4.676563 4.308373 14 H 4.670348 3.406010 3.881584 5.366900 2.482610 15 O 2.674904 2.889765 2.408660 1.441103 4.857207 16 O 2.645819 2.994953 3.484739 3.642893 3.816645 17 S 1.852689 2.646648 3.010810 2.736294 4.048460 18 H 2.864912 2.876552 2.179593 1.107002 4.984424 19 H 1.102272 2.170641 3.427463 3.895503 2.444484 6 7 8 9 10 6 H 0.000000 7 C 3.301536 0.000000 8 C 4.188068 2.809593 0.000000 9 H 3.898201 4.601876 2.685283 0.000000 10 C 4.867070 2.427820 1.396395 4.062427 0.000000 11 C 4.512117 1.396175 2.423377 4.840972 1.400190 12 H 4.937092 3.898493 1.088903 2.460713 2.158739 13 H 5.944049 3.411483 2.157038 4.752475 1.088451 14 H 5.426897 2.155254 3.408359 5.907107 2.159249 15 O 2.895858 4.167974 3.508374 2.006508 4.600178 16 O 3.575436 3.579085 4.382558 4.341984 4.772772 17 S 2.453173 3.705944 4.226476 3.579281 4.937783 18 H 2.440064 4.221947 3.279390 1.805180 4.503407 19 H 1.766062 2.671072 4.597484 4.980494 4.843019 11 12 13 14 15 11 C 0.000000 12 H 3.410616 0.000000 13 H 2.159925 2.485893 0.000000 14 H 1.089527 4.307329 2.483897 0.000000 15 O 4.862181 3.821949 5.508290 5.894418 0.000000 16 O 4.419864 5.093311 5.679207 5.146367 2.665255 17 S 4.719640 4.870755 5.941194 5.617968 1.684114 18 H 4.876925 3.503663 5.407667 5.956819 2.061561 19 H 4.055891 5.551666 5.911444 4.746845 3.659484 16 17 18 19 16 O 0.000000 17 S 1.457138 0.000000 18 H 4.314003 3.143194 0.000000 19 H 2.902684 2.456271 3.932401 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): 1.8413916 0.8483456 0.7013252 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 346.3126856735 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.732372884477E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=7.49D-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 6 0.000320113 -0.000627655 -0.000334910 2 6 0.000006502 -0.000664438 -0.001186119 3 6 -0.000371745 -0.000791546 -0.001729764 4 6 -0.000105288 -0.000345900 -0.001763466 5 1 0.000047522 -0.000024250 -0.000020325 6 1 0.000117589 -0.000086175 0.000002409 7 6 0.000560678 -0.000272158 -0.000191908 8 6 0.000182550 -0.000537557 -0.000642160 9 1 -0.000038664 -0.000138593 -0.000257786 10 6 0.001263735 0.000173658 0.001308642 11 6 0.001395657 0.000163484 0.001381574 12 1 -0.000002013 -0.000059004 -0.000089343 13 1 0.000143481 0.000054907 0.000243808 14 1 0.000162167 0.000064968 0.000235912 15 8 -0.002117255 0.000260760 0.001509612 16 8 0.000241970 0.003015624 -0.000890551 17 16 -0.002002492 -0.000213725 0.002674523 18 1 0.000157495 0.000087903 -0.000199799 19 1 0.000037997 -0.000060301 -0.000050350 ------------------------------------------------------------------- Cartesian Forces: Max 0.003015624 RMS 0.000900232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008192846 at pt 72 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.63527 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825145 -0.674151 1.310620 2 6 0 0.514000 -0.395846 0.734231 3 6 0 0.747688 0.890475 0.203938 4 6 0 -0.372893 1.881779 0.255299 5 1 0 1.297594 -2.399700 0.961801 6 1 0 -1.056351 -0.048638 2.188186 7 6 0 1.476923 -1.401015 0.568677 8 6 0 1.943507 1.168271 -0.466647 9 1 0 -0.199312 2.781051 -0.367989 10 6 0 2.885906 0.154369 -0.651354 11 6 0 2.648058 -1.127328 -0.140642 12 1 0 2.126207 2.162908 -0.870499 13 1 0 3.800866 0.357046 -1.204966 14 1 0 3.378090 -1.919264 -0.304700 15 8 0 -1.570732 1.318180 -0.312786 16 8 0 -1.668566 -1.204459 -1.139442 17 16 0 -2.009317 -0.287665 -0.059055 18 1 0 -0.617610 2.196487 1.288270 19 1 0 -0.952550 -1.721255 1.630837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484246 0.000000 3 C 2.479234 1.410830 0.000000 4 C 2.801966 2.490689 1.497005 0.000000 5 H 2.757755 2.163617 3.420819 4.649810 0.000000 6 H 1.102200 2.168073 2.841431 2.815968 3.545782 7 C 2.525534 1.401782 2.432230 3.781106 1.088153 8 C 3.770760 2.435582 1.398870 2.529034 3.897190 9 H 3.892020 3.437496 2.190477 1.107840 5.554211 10 C 4.278748 2.801521 2.417717 3.798123 3.412957 11 C 3.791394 2.419643 2.793147 4.282247 2.158255 12 H 4.638605 3.423681 2.161901 2.755351 4.986112 13 H 5.365772 3.889835 3.404622 4.677334 4.308236 14 H 4.671910 3.406346 3.882314 5.369488 2.482601 15 O 2.675954 2.894864 2.413506 1.440549 4.865645 16 O 2.644880 2.987992 3.468674 3.626145 3.826477 17 S 1.851390 2.647288 3.009694 2.735541 4.054442 18 H 2.878217 2.882307 2.178413 1.107230 4.989942 19 H 1.102360 2.170571 3.427533 3.899995 2.443572 6 7 8 9 10 6 H 0.000000 7 C 3.296848 0.000000 8 C 4.186664 2.809061 0.000000 9 H 3.908413 4.601824 2.683741 0.000000 10 C 4.862673 2.427536 1.396506 4.061813 0.000000 11 C 4.506623 1.396279 2.423313 4.840933 1.400052 12 H 4.937121 3.897992 1.088934 2.458181 2.158563 13 H 5.938907 3.411349 2.157077 4.751605 1.088446 14 H 5.420146 2.155413 3.408391 5.907180 2.159252 15 O 2.896142 4.178421 3.520799 2.005949 4.618519 16 O 3.575449 3.584746 4.373736 4.317190 4.777850 17 S 2.452625 3.713147 4.232103 3.576112 4.950699 18 H 2.458237 4.224559 3.270517 1.805515 4.495221 19 H 1.766086 2.670782 4.597385 4.983316 4.843563 11 12 13 14 15 11 C 0.000000 12 H 3.410377 0.000000 13 H 2.159889 2.485455 0.000000 14 H 1.089507 4.307141 2.484111 0.000000 15 O 4.879379 3.833011 5.529361 5.913709 0.000000 16 O 4.431342 5.080530 5.688345 5.164927 2.656434 17 S 4.733163 4.875070 5.957096 5.634413 1.683887 18 H 4.873820 3.491410 5.396545 5.953367 2.059914 19 H 4.056508 5.551770 5.912366 4.747626 3.660326 16 17 18 19 16 O 0.000000 17 S 1.457346 0.000000 18 H 4.308680 3.150103 0.000000 19 H 2.907611 2.455132 3.946928 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): 1.8493767 0.8454905 0.6993616 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 346.2636203428 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.736921259031E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=7.67D-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=7.05D-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 6 0.000300400 -0.000560016 -0.000372346 2 6 0.000044389 -0.000565848 -0.001049395 3 6 -0.000292944 -0.000694134 -0.001562018 4 6 -0.000058353 -0.000291793 -0.001586669 5 1 0.000049135 -0.000015373 -0.000003224 6 1 0.000099179 -0.000072973 -0.000007167 7 6 0.000560894 -0.000194528 -0.000074223 8 6 0.000196531 -0.000495561 -0.000621267 9 1 -0.000041743 -0.000137755 -0.000234903 10 6 0.001127848 0.000153445 0.001155151 11 6 0.001277917 0.000168647 0.001312236 12 1 0.000000998 -0.000056444 -0.000087231 13 1 0.000123860 0.000047299 0.000214076 14 1 0.000144488 0.000063372 0.000222174 15 8 -0.001900985 0.000257864 0.001662109 16 8 -0.000084014 0.002607519 -0.000880426 17 16 -0.001739299 -0.000244270 0.002157300 18 1 0.000155654 0.000083410 -0.000196473 19 1 0.000036046 -0.000052861 -0.000047704 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607519 RMS 0.000802435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009804766 at pt 72 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 6.90089 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822942 -0.678279 1.307656 2 6 0 0.514327 -0.399683 0.726772 3 6 0 0.745632 0.885502 0.192741 4 6 0 -0.372797 1.879672 0.243856 5 1 0 1.302064 -2.400924 0.962276 6 1 0 -1.048381 -0.054373 2.188062 7 6 0 1.481034 -1.402380 0.568631 8 6 0 1.944783 1.164998 -0.471228 9 1 0 -0.201377 2.772066 -0.390128 10 6 0 2.894142 0.155224 -0.643180 11 6 0 2.657417 -1.125982 -0.131032 12 1 0 2.126144 2.158598 -0.878307 13 1 0 3.813599 0.360855 -1.188174 14 1 0 3.392384 -1.915174 -0.285882 15 8 0 -1.581319 1.319407 -0.303299 16 8 0 -1.669687 -1.190941 -1.144677 17 16 0 -2.013996 -0.288233 -0.053400 18 1 0 -0.604366 2.205673 1.276605 19 1 0 -0.949325 -1.725962 1.626621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484362 0.000000 3 C 2.479692 1.410812 0.000000 4 C 2.806673 2.493121 1.497288 0.000000 5 H 2.757253 2.163553 3.420877 4.652396 0.000000 6 H 1.102359 2.167178 2.843089 2.824337 3.540261 7 C 2.525626 1.401761 2.432388 3.783389 1.088153 8 C 3.771260 2.435084 1.398904 2.528493 3.896643 9 H 3.895343 3.437978 2.189906 1.108011 5.554203 10 C 4.279860 2.801466 2.418297 3.799137 3.412637 11 C 3.792513 2.419953 2.793889 4.284471 2.158189 12 H 4.639333 3.423307 2.161881 2.753499 4.985589 13 H 5.367166 3.889811 3.405084 4.677972 4.308093 14 H 4.673141 3.406669 3.883061 5.371970 2.482597 15 O 2.676016 2.899663 2.418477 1.440070 4.874058 16 O 2.644567 2.983006 3.454572 3.610901 3.838569 17 S 1.850195 2.648302 3.008951 2.735270 4.060951 18 H 2.892390 2.888195 2.177180 1.107462 4.995400 19 H 1.102429 2.170489 3.427629 3.904487 2.442475 6 7 8 9 10 6 H 0.000000 7 C 3.292054 0.000000 8 C 4.185417 2.808523 0.000000 9 H 3.918321 4.601709 2.682396 0.000000 10 C 4.858328 2.427239 1.396601 4.061297 0.000000 11 C 4.501053 1.396353 2.423256 4.840931 1.399937 12 H 4.937354 3.897481 1.088965 2.456017 2.158382 13 H 5.933821 3.411190 2.157112 4.750879 1.088441 14 H 5.413259 2.155553 3.408426 5.907301 2.159272 15 O 2.894508 4.188842 3.533474 2.005492 4.636873 16 O 3.575606 3.592656 4.366735 4.293099 4.784578 17 S 2.451786 3.720683 4.237734 3.572730 4.963296 18 H 2.477037 4.227076 3.261301 1.805880 4.486589 19 H 1.766136 2.670336 4.597226 4.985876 4.843872 11 12 13 14 15 11 C 0.000000 12 H 3.410152 0.000000 13 H 2.159858 2.485035 0.000000 14 H 1.089486 4.306965 2.484323 0.000000 15 O 4.896579 3.844497 5.550402 5.933004 0.000000 16 O 4.444718 5.069388 5.698805 5.185229 2.649070 17 S 4.746572 4.879366 5.972427 5.650657 1.683498 18 H 4.870380 3.478728 5.384877 5.949518 2.058155 19 H 4.056835 5.551845 5.912979 4.748043 3.660366 16 17 18 19 16 O 0.000000 17 S 1.457503 0.000000 18 H 4.305172 3.158407 0.000000 19 H 2.912947 2.454192 3.962230 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): 1.8570831 0.8424937 0.6972929 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 346.2014054121 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000577 -0.000102 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.741032084557E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=3.79D-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 6 0.000276429 -0.000520074 -0.000402810 2 6 0.000071406 -0.000486929 -0.000927527 3 6 -0.000231991 -0.000612125 -0.001402871 4 6 -0.000024557 -0.000245868 -0.001428673 5 1 0.000050398 -0.000007747 0.000011229 6 1 0.000083357 -0.000066385 -0.000013253 7 6 0.000556095 -0.000128969 0.000025174 8 6 0.000198550 -0.000455690 -0.000594316 9 1 -0.000043972 -0.000136704 -0.000212226 10 6 0.000998082 0.000137470 0.001010345 11 6 0.001168415 0.000175411 0.001240025 12 1 0.000002615 -0.000053618 -0.000083902 13 1 0.000106307 0.000041026 0.000185644 14 1 0.000128538 0.000062505 0.000208424 15 8 -0.001679460 0.000255243 0.001737910 16 8 -0.000324549 0.002250845 -0.000845407 17 16 -0.001520050 -0.000237249 0.001735159 18 1 0.000150688 0.000077746 -0.000193974 19 1 0.000033699 -0.000048889 -0.000048952 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250845 RMS 0.000718797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011638269 at pt 72 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.16653 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820727 -0.682572 1.304185 2 6 0 0.514854 -0.403319 0.719515 3 6 0 0.743835 0.880644 0.181661 4 6 0 -0.372398 1.877680 0.232483 5 1 0 1.307148 -2.401612 0.964074 6 1 0 -1.040975 -0.060353 2.187318 7 6 0 1.485535 -1.403400 0.569319 8 6 0 1.946155 1.161705 -0.476038 9 1 0 -0.203613 2.762718 -0.412702 10 6 0 2.902194 0.156060 -0.635326 11 6 0 2.666855 -1.124440 -0.121037 12 1 0 2.126152 2.154168 -0.886563 13 1 0 3.825786 0.364460 -1.172202 14 1 0 3.406713 -1.910823 -0.266460 15 8 0 -1.591692 1.320709 -0.292596 16 8 0 -1.672209 -1.178063 -1.150157 17 16 0 -2.018524 -0.288813 -0.048359 18 1 0 -0.590321 2.215466 1.264665 19 1 0 -0.946009 -1.730872 1.621756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484452 0.000000 3 C 2.480235 1.410773 0.000000 4 C 2.811483 2.495470 1.497545 0.000000 5 H 2.756561 2.163496 3.420921 4.654938 0.000000 6 H 1.102538 2.166259 2.844941 2.832728 3.534332 7 C 2.525562 1.401764 2.432541 3.785612 1.088155 8 C 3.771762 2.434598 1.398976 2.527906 3.896086 9 H 3.898533 3.438299 2.189322 1.108172 5.554118 10 C 4.280788 2.801408 2.418884 3.800003 3.412322 11 C 3.793380 2.420258 2.794636 4.286579 2.158111 12 H 4.640104 3.422938 2.161888 2.751628 4.985054 13 H 5.368320 3.889775 3.405556 4.678432 4.307943 14 H 4.674054 3.406987 3.883815 5.374326 2.482592 15 O 2.675300 2.904165 2.423482 1.439654 4.882434 16 O 2.644680 2.979790 3.442280 3.597051 3.852742 17 S 1.849092 2.649669 3.008516 2.735379 4.068051 18 H 2.907451 2.894242 2.175918 1.107695 5.000815 19 H 1.102488 2.170382 3.427750 3.909062 2.441137 6 7 8 9 10 6 H 0.000000 7 C 3.287088 0.000000 8 C 4.184476 2.807972 0.000000 9 H 3.928233 4.601536 2.681186 0.000000 10 C 4.854146 2.426934 1.396677 4.060821 0.000000 11 C 4.495419 1.396398 2.423199 4.840935 1.399841 12 H 4.937969 3.896957 1.088996 2.454115 2.158193 13 H 5.928930 3.411012 2.157141 4.750215 1.088435 14 H 5.406218 2.155674 3.408457 5.907439 2.159307 15 O 2.891469 4.199165 3.546166 2.005138 4.654984 16 O 3.575818 3.602600 4.361366 4.269704 4.792713 17 S 2.450724 3.728573 4.243299 3.569102 4.975531 18 H 2.496744 4.229524 3.251795 1.806264 4.477586 19 H 1.766214 2.669694 4.596994 4.988239 4.843923 11 12 13 14 15 11 C 0.000000 12 H 3.409935 0.000000 13 H 2.159836 2.484633 0.000000 14 H 1.089466 4.306799 2.484533 0.000000 15 O 4.913594 3.856139 5.571103 5.952103 0.000000 16 O 4.459758 5.059723 5.710326 5.207044 2.643058 17 S 4.759867 4.883552 5.987132 5.666717 1.682973 18 H 4.866655 3.465655 5.372760 5.945324 2.056306 19 H 4.056830 5.551880 5.913261 4.748045 3.659754 16 17 18 19 16 O 0.000000 17 S 1.457621 0.000000 18 H 4.303242 3.167840 0.000000 19 H 2.918299 2.453387 3.978393 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): 1.8645001 0.8393949 0.6951469 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 346.1280234539 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000581 -0.000100 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.744757256318E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=1.00D-03 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 6 0.000250739 -0.000496058 -0.000422827 2 6 0.000090515 -0.000424728 -0.000817345 3 6 -0.000185456 -0.000543710 -0.001252790 4 6 -0.000002634 -0.000209177 -0.001287138 5 1 0.000051096 -0.000001398 0.000022647 6 1 0.000069970 -0.000063687 -0.000016735 7 6 0.000545987 -0.000075520 0.000105144 8 6 0.000191098 -0.000418577 -0.000563248 9 1 -0.000045452 -0.000135237 -0.000190006 10 6 0.000877171 0.000125388 0.000877413 11 6 0.001066705 0.000182642 0.001164686 12 1 0.000002998 -0.000050746 -0.000079856 13 1 0.000090849 0.000035996 0.000159392 14 1 0.000114117 0.000062057 0.000194511 15 8 -0.001460916 0.000249431 0.001747885 16 8 -0.000494342 0.001947058 -0.000795693 17 16 -0.001336491 -0.000207894 0.001397270 18 1 0.000143044 0.000070999 -0.000191479 19 1 0.000030999 -0.000046838 -0.000051830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947058 RMS 0.000646289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013646357 at pt 72 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.43220 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818530 -0.687119 1.300239 2 6 0 0.515555 -0.406806 0.712487 3 6 0 0.742256 0.875872 0.170769 4 6 0 -0.371745 1.875771 0.221190 5 1 0 1.312844 -2.401797 0.967136 6 1 0 -1.034110 -0.066837 2.186119 7 6 0 1.490406 -1.404095 0.570713 8 6 0 1.947559 1.158397 -0.481040 9 1 0 -0.205997 2.753020 -0.435577 10 6 0 2.910012 0.156899 -0.627836 11 6 0 2.676342 -1.122682 -0.110719 12 1 0 2.126135 2.149637 -0.895203 13 1 0 3.837363 0.367905 -1.157150 14 1 0 3.421051 -1.906171 -0.246543 15 8 0 -1.601715 1.322065 -0.280942 16 8 0 -1.675967 -1.165767 -1.155799 17 16 0 -2.022925 -0.289347 -0.043853 18 1 0 -0.575698 2.225743 1.252413 19 1 0 -0.942648 -1.736140 1.616074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484524 0.000000 3 C 2.480866 1.410714 0.000000 4 C 2.816447 2.497766 1.497778 0.000000 5 H 2.755690 2.163448 3.420948 4.657453 0.000000 6 H 1.102728 2.165325 2.847070 2.841373 3.527910 7 C 2.525361 1.401792 2.432681 3.787783 1.088159 8 C 3.772284 2.434132 1.399082 2.527236 3.895518 9 H 3.901642 3.438486 2.188726 1.108323 5.553973 10 C 4.281572 2.801366 2.419475 3.800696 3.412010 11 C 3.794028 2.420567 2.795379 4.288557 2.158017 12 H 4.640926 3.422576 2.161919 2.749679 4.984506 13 H 5.369281 3.889746 3.406037 4.678683 4.307789 14 H 4.674683 3.407306 3.884566 5.376538 2.482579 15 O 2.674010 2.908389 2.428441 1.439288 4.890756 16 O 2.645075 2.978134 3.431599 3.584417 3.868800 17 S 1.848073 2.651363 3.008325 2.735759 4.075770 18 H 2.923359 2.900460 2.174651 1.107926 5.006207 19 H 1.102544 2.170244 3.427888 3.913763 2.439562 6 7 8 9 10 6 H 0.000000 7 C 3.281917 0.000000 8 C 4.183931 2.807407 0.000000 9 H 3.938356 4.601305 2.680054 0.000000 10 C 4.850206 2.426624 1.396733 4.060334 0.000000 11 C 4.489736 1.396420 2.423135 4.840917 1.399764 12 H 4.939073 3.896417 1.089026 2.452379 2.157997 13 H 5.924331 3.410822 2.157166 4.749547 1.088429 14 H 5.399023 2.155777 3.408481 5.907560 2.159352 15 O 2.887492 4.209332 3.558675 2.004887 4.672646 16 O 3.576037 3.614355 4.357404 4.246931 4.802019 17 S 2.449497 3.736824 4.248745 3.565203 4.987387 18 H 2.517513 4.231930 3.242053 1.806657 4.468291 19 H 1.766321 2.668855 4.596686 4.990440 4.843730 11 12 13 14 15 11 C 0.000000 12 H 3.409723 0.000000 13 H 2.159824 2.484248 0.000000 14 H 1.089446 4.306639 2.484742 0.000000 15 O 4.930267 3.867693 5.591219 5.970834 0.000000 16 O 4.476231 5.051315 5.722671 5.230156 2.638218 17 S 4.773053 4.887548 6.001199 5.682612 1.682343 18 H 4.862699 3.452237 5.360286 5.940840 2.054391 19 H 4.056506 5.551865 5.913230 4.747644 3.658641 16 17 18 19 16 O 0.000000 17 S 1.457709 0.000000 18 H 4.302606 3.178121 0.000000 19 H 2.923417 2.452665 3.995426 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): 1.8716387 0.8362270 0.6929499 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 346.0455522759 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.748137147611E-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 6 0.000225103 -0.000479780 -0.000431478 2 6 0.000103533 -0.000375658 -0.000717374 3 6 -0.000150141 -0.000486354 -0.001112530 4 6 0.000009546 -0.000180900 -0.001159871 5 1 0.000051076 0.000003758 0.000031058 6 1 0.000058781 -0.000063007 -0.000018417 7 6 0.000530326 -0.000033216 0.000166135 8 6 0.000177371 -0.000384174 -0.000529198 9 1 -0.000046281 -0.000133191 -0.000168520 10 6 0.000766341 0.000116416 0.000757934 11 6 0.000971664 0.000189156 0.001086713 12 1 0.000002518 -0.000047922 -0.000075325 13 1 0.000077340 0.000031990 0.000135806 14 1 0.000100965 0.000061757 0.000180444 15 8 -0.001251792 0.000239240 0.001705221 16 8 -0.000607285 0.001692727 -0.000738380 17 16 -0.001180543 -0.000168700 0.001131146 18 1 0.000133368 0.000063437 -0.000188462 19 1 0.000028112 -0.000045581 -0.000054903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705221 RMS 0.000582334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015792833 at pt 72 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.69789 # 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 6 0 -0.816367 -0.691980 1.295863 2 6 0 0.516410 -0.410192 0.705709 3 6 0 0.740854 0.871155 0.160117 4 6 0 -0.370891 1.873905 0.209971 5 1 0 1.319129 -2.401523 0.971361 6 1 0 -1.027742 -0.073994 2.184603 7 6 0 1.495622 -1.404492 0.572764 8 6 0 1.948942 1.155076 -0.486195 9 1 0 -0.208513 2.742976 -0.458645 10 6 0 2.917567 0.157764 -0.620728 11 6 0 2.685855 -1.120695 -0.100136 12 1 0 2.126013 2.145018 -0.904171 13 1 0 3.848308 0.371239 -1.143046 14 1 0 3.435376 -1.901188 -0.226238 15 8 0 -1.611287 1.323448 -0.268589 16 8 0 -1.680799 -1.153955 -1.161547 17 16 0 -2.027219 -0.289795 -0.039793 18 1 0 -0.560702 2.236387 1.239815 19 1 0 -0.939283 -1.741861 1.609494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484581 0.000000 3 C 2.481581 1.410636 0.000000 4 C 2.821591 2.500032 1.497989 0.000000 5 H 2.754666 2.163407 3.420956 4.659954 0.000000 6 H 1.102926 2.164385 2.849523 2.850427 3.520959 7 C 2.525042 1.401842 2.432800 3.789904 1.088164 8 C 3.772834 2.433690 1.399216 2.526457 3.894937 9 H 3.904702 3.438561 2.188122 1.108466 5.553780 10 C 4.282248 2.801351 2.420067 3.801204 3.411701 11 C 3.794492 2.420887 2.796109 4.290395 2.157908 12 H 4.641800 3.422226 2.161967 2.747607 4.983946 13 H 5.370093 3.889740 3.406526 4.678707 4.307630 14 H 4.675071 3.407632 3.885305 5.378593 2.482555 15 O 2.672331 2.912363 2.433296 1.438960 4.899002 16 O 2.645662 2.977844 3.422319 3.572794 3.886552 17 S 1.847131 2.653360 3.008321 2.736312 4.084100 18 H 2.940041 2.906857 2.173397 1.108152 5.011591 19 H 1.102599 2.170072 3.428033 3.918610 2.437784 6 7 8 9 10 6 H 0.000000 7 C 3.276525 0.000000 8 C 4.183828 2.806827 0.000000 9 H 3.948824 4.601018 2.678955 0.000000 10 C 4.846551 2.426313 1.396769 4.059799 0.000000 11 C 4.484018 1.396420 2.423059 4.840852 1.399702 12 H 4.940720 3.895863 1.089056 2.450727 2.157793 13 H 5.920080 3.410624 2.157184 4.748825 1.088424 14 H 5.391680 2.155866 3.408491 5.907638 2.159406 15 O 2.882971 4.219290 3.570845 2.004733 4.689706 16 O 3.576244 3.627706 4.354624 4.224662 4.812283 17 S 2.448155 3.745421 4.254031 3.561015 4.998870 18 H 2.539412 4.234315 3.232129 1.807051 4.458772 19 H 1.766454 2.667843 4.596303 4.992493 4.843321 11 12 13 14 15 11 C 0.000000 12 H 3.409512 0.000000 13 H 2.159821 2.483878 0.000000 14 H 1.089427 4.306484 2.484950 0.000000 15 O 4.946477 3.878964 5.610575 5.989063 0.000000 16 O 4.493925 5.043936 5.735642 5.254370 2.634337 17 S 4.786136 4.891299 6.014645 5.698358 1.681636 18 H 4.858559 3.438526 5.347539 5.936116 2.052430 19 H 4.055898 5.551791 5.912926 4.746887 3.657172 16 17 18 19 16 O 0.000000 17 S 1.457776 0.000000 18 H 4.302973 3.188991 0.000000 19 H 2.928164 2.451989 4.013284 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): 1.8785236 0.8330164 0.6907250 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 345.9559796523 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.751203149978E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=2.36D-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 6 0.000200611 -0.000465851 -0.000429523 2 6 0.000111729 -0.000336256 -0.000626843 3 6 -0.000123194 -0.000437352 -0.000982692 4 6 0.000014296 -0.000159345 -0.001044996 5 1 0.000050250 0.000007851 0.000036711 6 1 0.000049497 -0.000063125 -0.000018955 7 6 0.000509070 -0.000000574 0.000209582 8 6 0.000160401 -0.000352111 -0.000492805 9 1 -0.000046577 -0.000130526 -0.000148003 10 6 0.000665992 0.000109534 0.000652299 11 6 0.000882161 0.000193950 0.001006840 12 1 0.000001583 -0.000045172 -0.000070412 13 1 0.000065582 0.000028749 0.000115060 14 1 0.000088836 0.000061367 0.000166296 15 8 -0.001056851 0.000224989 0.001623718 16 8 -0.000675446 0.001481280 -0.000677815 17 16 -0.001045509 -0.000128441 0.000923617 18 1 0.000122353 0.000055394 -0.000184713 19 1 0.000025217 -0.000044363 -0.000057367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623718 RMS 0.000524945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018067743 at pt 72 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 = 7.96360 # 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 6 0 -0.814248 -0.697183 1.291112 2 6 0 0.517399 -0.413516 0.699192 3 6 0 0.739598 0.866466 0.149735 4 6 0 -0.369885 1.872045 0.198811 5 1 0 1.325958 -2.400838 0.976626 6 1 0 -1.021818 -0.081922 2.182885 7 6 0 1.501146 -1.404618 0.575412 8 6 0 1.950268 1.151745 -0.491468 9 1 0 -0.211157 2.732584 -0.481833 10 6 0 2.924850 0.158674 -0.613994 11 6 0 2.695369 -1.118474 -0.089343 12 1 0 2.125736 2.140322 -0.913412 13 1 0 3.858629 0.374505 -1.129872 14 1 0 3.449664 -1.895858 -0.205642 15 8 0 -1.620345 1.324827 -0.255757 16 8 0 -1.686561 -1.142521 -1.167362 17 16 0 -2.031424 -0.290139 -0.036091 18 1 0 -0.545506 2.247298 1.226835 19 1 0 -0.935939 -1.748085 1.601999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484628 0.000000 3 C 2.482373 1.410542 0.000000 4 C 2.826926 2.502288 1.498182 0.000000 5 H 2.753511 2.163374 3.420942 4.662447 0.000000 6 H 1.103127 2.163443 2.852318 2.859991 3.513472 7 C 2.524627 1.401914 2.432895 3.791980 1.088172 8 C 3.773417 2.433275 1.399375 2.525555 3.894343 9 H 3.907730 3.438541 2.187513 1.108603 5.553544 10 C 4.282847 2.801371 2.420657 3.801522 3.411398 11 C 3.794806 2.421220 2.796817 4.292088 2.157785 12 H 4.642722 3.421890 2.162029 2.745385 4.983375 13 H 5.370797 3.889765 3.407019 4.678500 4.307469 14 H 4.675258 3.407967 3.886024 5.380486 2.482516 15 O 2.670416 2.916113 2.438001 1.438655 4.907143 16 O 2.646385 2.978743 3.414238 3.561976 3.905805 17 S 1.846259 2.655628 3.008459 2.736956 4.093001 18 H 2.957417 2.913435 2.172173 1.108373 5.016986 19 H 1.102658 2.169867 3.428173 3.923607 2.435848 6 7 8 9 10 6 H 0.000000 7 C 3.270908 0.000000 8 C 4.184183 2.806232 0.000000 9 H 3.959715 4.600673 2.677855 0.000000 10 C 4.843202 2.426006 1.396786 4.059189 0.000000 11 C 4.478274 1.396405 2.422967 4.840722 1.399652 12 H 4.942926 3.895294 1.089087 2.449102 2.157583 13 H 5.916202 3.410425 2.157198 4.748015 1.088419 14 H 5.384196 2.155941 3.408484 5.907653 2.159464 15 O 2.878221 4.228998 3.582569 2.004670 4.706065 16 O 3.576438 3.642449 4.352817 4.202762 4.823323 17 S 2.446735 3.754337 4.259140 3.556532 5.009996 18 H 2.562453 4.236700 3.222064 1.807441 4.449087 19 H 1.766608 2.666689 4.595847 4.994403 4.842731 11 12 13 14 15 11 C 0.000000 12 H 3.409299 0.000000 13 H 2.159828 2.483523 0.000000 14 H 1.089409 4.306329 2.485156 0.000000 15 O 4.962137 3.889815 5.629063 6.006689 0.000000 16 O 4.512650 5.037376 5.749079 5.279510 2.631200 17 S 4.799119 4.894774 6.027506 5.713965 1.680880 18 H 4.854278 3.424564 5.334588 5.931198 2.050442 19 H 4.055052 5.551653 5.912393 4.745831 3.655470 16 17 18 19 16 O 0.000000 17 S 1.457827 0.000000 18 H 4.304074 3.200237 0.000000 19 H 2.932490 2.451332 4.031906 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): 1.8851853 0.8297845 0.6884911 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 345.8610792542 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000568 -0.000117 -0.000170 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.753980199023E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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 6 0.000177821 -0.000450943 -0.000418598 2 6 0.000115964 -0.000303419 -0.000545292 3 6 -0.000102387 -0.000394396 -0.000863466 4 6 0.000013738 -0.000142607 -0.000941002 5 1 0.000048602 0.000011017 0.000039953 6 1 0.000041813 -0.000063284 -0.000018849 7 6 0.000482648 0.000023938 0.000237363 8 6 0.000142809 -0.000322004 -0.000454567 9 1 -0.000046470 -0.000127329 -0.000128612 10 6 0.000575964 0.000103969 0.000560070 11 6 0.000797186 0.000196148 0.000925944 12 1 0.000000546 -0.000042479 -0.000065164 13 1 0.000055380 0.000026046 0.000097116 14 1 0.000077537 0.000060692 0.000152161 15 8 -0.000879183 0.000207808 0.001516374 16 8 -0.000708723 0.001304782 -0.000616356 17 16 -0.000926326 -0.000092387 0.000762056 18 1 0.000110635 0.000047184 -0.000180281 19 1 0.000022447 -0.000042738 -0.000058849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516374 RMS 0.000472698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020500362 at pt 72 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.22932 # 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 6 0 -0.812175 -0.702738 1.286039 2 6 0 0.518506 -0.416807 0.692936 3 6 0 0.738460 0.861788 0.139640 4 6 0 -0.368771 1.870161 0.187686 5 1 0 1.333270 -2.399789 0.982798 6 1 0 -1.016285 -0.090663 2.181049 7 6 0 1.506938 -1.404504 0.578588 8 6 0 1.951520 1.148407 -0.496821 9 1 0 -0.213928 2.721838 -0.505106 10 6 0 2.931865 0.159642 -0.607610 11 6 0 2.704862 -1.116021 -0.078391 12 1 0 2.125278 2.135561 -0.922867 13 1 0 3.868360 0.377738 -1.117569 14 1 0 3.463886 -1.890180 -0.184846 15 8 0 -1.628854 1.326176 -0.242624 16 8 0 -1.693123 -1.131360 -1.173219 17 16 0 -2.035551 -0.290376 -0.032665 18 1 0 -0.530245 2.258403 1.213437 19 1 0 -0.932630 -1.754824 1.593611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484668 0.000000 3 C 2.483232 1.410433 0.000000 4 C 2.832454 2.504547 1.498361 0.000000 5 H 2.752248 2.163349 3.420905 4.664934 0.000000 6 H 1.103331 2.162506 2.855458 2.870122 3.505463 7 C 2.524133 1.402006 2.432964 3.794011 1.088180 8 C 3.774035 2.432889 1.399553 2.524525 3.893739 9 H 3.910731 3.438438 2.186899 1.108734 5.553264 10 C 4.283391 2.801431 2.421243 3.801653 3.411098 11 C 3.795000 2.421570 2.797499 4.293635 2.157649 12 H 4.643688 3.421567 2.162102 2.742999 4.982794 13 H 5.371421 3.889827 3.407514 4.678065 4.307305 14 H 4.675278 3.408313 3.886716 5.382212 2.482463 15 O 2.668383 2.919661 2.442531 1.438366 4.915145 16 O 2.647213 2.980675 3.407173 3.551774 3.926369 17 S 1.845447 2.658136 3.008705 2.737632 4.102407 18 H 2.975418 2.920196 2.170988 1.108590 5.022413 19 H 1.102722 2.169632 3.428299 3.928750 2.433798 6 7 8 9 10 6 H 0.000000 7 C 3.265075 0.000000 8 C 4.184991 2.805622 0.000000 9 H 3.971066 4.600269 2.676736 0.000000 10 C 4.840161 2.425704 1.396785 4.058494 0.000000 11 C 4.472512 1.396376 2.422859 4.840515 1.399614 12 H 4.945683 3.894711 1.089119 2.447474 2.157366 13 H 5.912701 3.410227 2.157206 4.747103 1.088415 14 H 5.376584 2.156006 3.408459 5.907588 2.159524 15 O 2.873476 4.238419 3.593786 2.004690 4.721671 16 O 3.576628 3.658391 4.351812 4.181091 4.834988 17 S 2.445264 3.763528 4.264067 3.551752 5.020787 18 H 2.586623 4.239108 3.211889 1.807821 4.439281 19 H 1.766780 2.665424 4.595322 4.996163 4.841991 11 12 13 14 15 11 C 0.000000 12 H 3.409083 0.000000 13 H 2.159846 2.483181 0.000000 14 H 1.089391 4.306174 2.485362 0.000000 15 O 4.977188 3.900172 5.646630 6.023644 0.000000 16 O 4.532235 5.031465 5.762861 5.305415 2.628616 17 S 4.811995 4.897972 6.039831 5.729428 1.680097 18 H 4.849895 3.410379 5.321486 5.926131 2.048439 19 H 4.054012 5.551447 5.911668 4.744533 3.653635 16 17 18 19 16 O 0.000000 17 S 1.457866 0.000000 18 H 4.305683 3.211696 0.000000 19 H 2.936393 2.450677 4.051227 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): 1.8916555 0.8265481 0.6862624 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 345.7623609066 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000559 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.756488845971E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=5.94D-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=9.05D-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 6 0.000156904 -0.000433221 -0.000400612 2 6 0.000116992 -0.000275076 -0.000472288 3 6 -0.000085834 -0.000355489 -0.000754897 4 6 0.000009567 -0.000128936 -0.000846723 5 1 0.000046176 0.000013379 0.000041156 6 1 0.000035439 -0.000063042 -0.000018448 7 6 0.000451417 0.000041826 0.000251632 8 6 0.000126132 -0.000293390 -0.000414818 9 1 -0.000046097 -0.000123790 -0.000110415 10 6 0.000495893 0.000098818 0.000480402 11 6 0.000716254 0.000195414 0.000844724 12 1 -0.000000341 -0.000039809 -0.000059629 13 1 0.000046551 0.000023701 0.000081806 14 1 0.000066944 0.000059595 0.000138144 15 8 -0.000720286 0.000189121 0.001394422 16 8 -0.000714929 0.001155340 -0.000555175 17 16 -0.000819406 -0.000063014 0.000635348 18 1 0.000098746 0.000039061 -0.000175392 19 1 0.000019876 -0.000040488 -0.000059238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394422 RMS 0.000424621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023158317 at pt 72 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.49505 # 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 6 0 -0.810149 -0.708637 1.280691 2 6 0 0.519713 -0.420081 0.686933 3 6 0 0.737421 0.857111 0.129834 4 6 0 -0.367584 1.868231 0.176560 5 1 0 1.340988 -2.398418 0.989737 6 1 0 -1.011095 -0.100220 2.179154 7 6 0 1.512949 -1.404176 0.582219 8 6 0 1.952692 1.145070 -0.502215 9 1 0 -0.216837 2.710719 -0.528466 10 6 0 2.938624 0.160676 -0.601542 11 6 0 2.714309 -1.113347 -0.067328 12 1 0 2.124646 2.130750 -0.932466 13 1 0 3.877547 0.380965 -1.106056 14 1 0 3.478008 -1.884167 -0.163941 15 8 0 -1.636807 1.327472 -0.229317 16 8 0 -1.700368 -1.120386 -1.179096 17 16 0 -2.039609 -0.290512 -0.029448 18 1 0 -0.515014 2.269668 1.199572 19 1 0 -0.929363 -1.762065 1.584379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484704 0.000000 3 C 2.484152 1.410310 0.000000 4 C 2.838171 2.506820 1.498527 0.000000 5 H 2.750891 2.163331 3.420847 4.667415 0.000000 6 H 1.103534 2.161575 2.858933 2.880848 3.496959 7 C 2.523573 1.402115 2.433006 3.796000 1.088190 8 C 3.774689 2.432530 1.399747 2.523367 3.893124 9 H 3.913702 3.438256 2.186282 1.108861 5.552931 10 C 4.283900 2.801531 2.421823 3.801604 3.410803 11 C 3.795095 2.421937 2.798153 4.295038 2.157500 12 H 4.644696 3.421258 2.162182 2.740450 4.982203 13 H 5.371991 3.889927 3.408010 4.677414 4.307140 14 H 4.675159 3.408671 3.887380 5.383772 2.482394 15 O 2.666314 2.923018 2.446874 1.438084 4.922968 16 O 2.648127 2.983496 3.400972 3.542026 3.948043 17 S 1.844686 2.660850 3.009038 2.738298 4.112232 18 H 2.993991 2.927150 2.169850 1.108801 5.027902 19 H 1.102792 2.169366 3.428404 3.934031 2.431673 6 7 8 9 10 6 H 0.000000 7 C 3.259034 0.000000 8 C 4.186230 2.805001 0.000000 9 H 3.982892 4.599798 2.675594 0.000000 10 C 4.837418 2.425408 1.396767 4.057707 0.000000 11 C 4.466737 1.396337 2.422732 4.840221 1.399584 12 H 4.948967 3.894117 1.089151 2.445837 2.157142 13 H 5.909565 3.410033 2.157208 4.746087 1.088411 14 H 5.368855 2.156061 3.408415 5.907430 2.159586 15 O 2.868894 4.247524 3.604477 2.004788 4.736511 16 O 3.576825 3.675347 4.351472 4.159513 4.847158 17 S 2.443763 3.772938 4.268826 3.546675 5.031269 18 H 2.611904 4.241567 3.201621 1.808190 4.429387 19 H 1.766966 2.664075 4.594731 4.997760 4.841127 11 12 13 14 15 11 C 0.000000 12 H 3.408861 0.000000 13 H 2.159872 2.482850 0.000000 14 H 1.089373 4.306016 2.485565 0.000000 15 O 4.991598 3.910013 5.663272 6.039887 0.000000 16 O 4.552521 5.026077 5.776896 5.331930 2.626430 17 S 4.824752 4.900915 6.051670 5.744730 1.679306 18 H 4.845446 3.395981 5.308268 5.920957 2.046430 19 H 4.052815 5.551170 5.910787 4.743042 3.651741 16 17 18 19 16 O 0.000000 17 S 1.457898 0.000000 18 H 4.307620 3.223259 0.000000 19 H 2.939897 2.450012 4.071195 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): 1.8979636 0.8233217 0.6840493 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 345.6610787047 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000549 -0.000138 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.758746744727E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=6.00D-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 6 0.000137816 -0.000411897 -0.000377394 2 6 0.000115262 -0.000249468 -0.000407412 3 6 -0.000072415 -0.000319420 -0.000656586 4 6 0.000003041 -0.000116927 -0.000761263 5 1 0.000043062 0.000015033 0.000040684 6 1 0.000030128 -0.000062172 -0.000017980 7 6 0.000416325 0.000054242 0.000254407 8 6 0.000111549 -0.000266016 -0.000374061 9 1 -0.000045597 -0.000120163 -0.000093384 10 6 0.000425059 0.000093823 0.000412109 11 6 0.000638913 0.000191420 0.000764083 12 1 -0.000000929 -0.000037123 -0.000053862 13 1 0.000038933 0.000021596 0.000068893 14 1 0.000056988 0.000057990 0.000124353 15 8 -0.000580313 0.000170256 0.001266827 16 8 -0.000700140 0.001026106 -0.000494855 17 16 -0.000722291 -0.000040910 0.000534388 18 1 0.000087075 0.000031187 -0.000170384 19 1 0.000017535 -0.000037555 -0.000058563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266827 RMS 0.000380066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026163398 at pt 71 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.76079 # 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 6 0 -0.808167 -0.714861 1.275108 2 6 0 0.521004 -0.423347 0.681166 3 6 0 0.736468 0.852433 0.120313 4 6 0 -0.366353 1.866242 0.165390 5 1 0 1.349025 -2.396769 0.997300 6 1 0 -1.006203 -0.110565 2.177240 7 6 0 1.519129 -1.403660 0.586227 8 6 0 1.953797 1.141741 -0.507606 9 1 0 -0.219898 2.699196 -0.551959 10 6 0 2.945148 0.161782 -0.595744 11 6 0 2.723682 -1.110468 -0.056200 12 1 0 2.123867 2.125908 -0.942133 13 1 0 3.886249 0.384205 -1.095232 14 1 0 3.491986 -1.877845 -0.143010 15 8 0 -1.644216 1.328699 -0.215918 16 8 0 -1.708188 -1.109535 -1.184969 17 16 0 -2.043604 -0.290559 -0.026385 18 1 0 -0.499872 2.281092 1.185180 19 1 0 -0.926135 -1.769776 1.574364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484737 0.000000 3 C 2.485128 1.410176 0.000000 4 C 2.844076 2.509112 1.498683 0.000000 5 H 2.749449 2.163320 3.420767 4.669888 0.000000 6 H 1.103736 2.160655 2.862729 2.892182 3.487992 7 C 2.522956 1.402241 2.433021 3.797947 1.088201 8 C 3.775380 2.432196 1.399955 2.522087 3.892499 9 H 3.916634 3.437995 2.185662 1.108986 5.552529 10 C 4.284387 2.801669 2.422397 3.801387 3.410510 11 C 3.795109 2.422320 2.798778 4.296303 2.157340 12 H 4.645746 3.420960 2.162269 2.737742 4.981604 13 H 5.372523 3.890065 3.408505 4.676561 4.306972 14 H 4.674924 3.409042 3.888013 5.385172 2.482312 15 O 2.664259 2.926193 2.451027 1.437805 4.930568 16 O 2.649111 2.987075 3.395501 3.532597 3.970621 17 S 1.843969 2.663734 3.009443 2.738930 4.122376 18 H 3.013116 2.934316 2.168765 1.109008 5.033498 19 H 1.102867 2.169075 3.428483 3.939441 2.429501 6 7 8 9 10 6 H 0.000000 7 C 3.252801 0.000000 8 C 4.187872 2.804367 0.000000 9 H 3.995192 4.599250 2.674432 0.000000 10 C 4.834955 2.425117 1.396733 4.056834 0.000000 11 C 4.460953 1.396289 2.422589 4.839833 1.399562 12 H 4.952740 3.893512 1.089183 2.444204 2.156913 13 H 5.906772 3.409842 2.157205 4.744973 1.088407 14 H 5.361021 2.156109 3.408351 5.907168 2.159648 15 O 2.864567 4.256286 3.614656 2.004960 4.750602 16 O 3.577035 3.693132 4.351690 4.137891 4.859730 17 S 2.442245 3.782506 4.273438 3.541294 5.041471 18 H 2.638291 4.244114 3.191260 1.808548 4.419426 19 H 1.767160 2.662663 4.594077 4.999173 4.840157 11 12 13 14 15 11 C 0.000000 12 H 3.408633 0.000000 13 H 2.159906 2.482530 0.000000 14 H 1.089355 4.305854 2.485768 0.000000 15 O 5.005355 3.919360 5.679023 6.055395 0.000000 16 O 4.573358 5.021126 5.791117 5.358899 2.624526 17 S 4.837371 4.903644 6.063076 5.759847 1.678520 18 H 4.840971 3.381353 5.294952 5.915723 2.044420 19 H 4.051493 5.550822 5.909773 4.741398 3.649835 16 17 18 19 16 O 0.000000 17 S 1.457924 0.000000 18 H 4.309755 3.234870 0.000000 19 H 2.943034 2.449330 4.091784 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): 1.9041357 0.8201177 0.6818585 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 345.5582754885 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.760769652320E-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=8.41D-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=7.63D-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 6 0.000120407 -0.000386904 -0.000350505 2 6 0.000111220 -0.000225637 -0.000350134 3 6 -0.000061296 -0.000285295 -0.000568039 4 6 -0.000005021 -0.000105571 -0.000683900 5 1 0.000039383 0.000016056 0.000038874 6 1 0.000025676 -0.000060587 -0.000017570 7 6 0.000378241 0.000062173 0.000247721 8 6 0.000099406 -0.000239678 -0.000332795 9 1 -0.000045106 -0.000116742 -0.000077401 10 6 0.000362690 0.000088725 0.000353934 11 6 0.000565078 0.000184243 0.000684779 12 1 -0.000001162 -0.000034390 -0.000047947 13 1 0.000032368 0.000019655 0.000058106 14 1 0.000047651 0.000055842 0.000110899 15 8 -0.000458361 0.000152296 0.001140171 16 8 -0.000669126 0.000911744 -0.000435805 17 16 -0.000633349 -0.000025565 0.000452189 18 1 0.000075880 0.000023620 -0.000165649 19 1 0.000015421 -0.000033984 -0.000056928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140171 RMS 0.000338607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029695579 at pt 71 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.02654 # 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 6 0 -0.806230 -0.721381 1.269328 2 6 0 0.522360 -0.426605 0.675614 3 6 0 0.735589 0.847759 0.111064 4 6 0 -0.365101 1.864188 0.154117 5 1 0 1.357285 -2.394882 1.005341 6 1 0 -1.001572 -0.121649 2.175331 7 6 0 1.525419 -1.402979 0.590531 8 6 0 1.954855 1.138434 -0.512947 9 1 0 -0.223138 2.687222 -0.575668 10 6 0 2.951460 0.162962 -0.590167 11 6 0 2.732953 -1.107407 -0.045053 12 1 0 2.122989 2.121057 -0.951780 13 1 0 3.894528 0.387473 -1.084983 14 1 0 3.505773 -1.871254 -0.122141 15 8 0 -1.651106 1.329844 -0.202468 16 8 0 -1.716481 -1.098760 -1.190816 17 16 0 -2.047537 -0.290533 -0.023433 18 1 0 -0.484849 2.292714 1.170177 19 1 0 -0.922945 -1.777912 1.563637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484770 0.000000 3 C 2.486159 1.410031 0.000000 4 C 2.850168 2.511430 1.498833 0.000000 5 H 2.747925 2.163315 3.420666 4.672352 0.000000 6 H 1.103937 2.159749 2.866824 2.904126 3.478601 7 C 2.522287 1.402381 2.433011 3.799856 1.088213 8 C 3.776110 2.431885 1.400175 2.520692 3.891864 9 H 3.919513 3.437644 2.185036 1.109110 5.552036 10 C 4.284860 2.801842 2.422964 3.801014 3.410221 11 C 3.795053 2.422720 2.799376 4.297439 2.157170 12 H 4.646838 3.420673 2.162360 2.734883 4.980996 13 H 5.373031 3.890236 3.409000 4.675521 4.306803 14 H 4.674587 3.409424 3.888616 5.386419 2.482217 15 O 2.662240 2.929180 2.454999 1.437527 4.937894 16 O 2.650148 2.991282 3.390646 3.523370 3.993879 17 S 1.843286 2.666750 3.009915 2.739514 4.132731 18 H 3.032802 2.941728 2.167738 1.109212 5.039264 19 H 1.102949 2.168760 3.428535 3.944975 2.427301 6 7 8 9 10 6 H 0.000000 7 C 3.246395 0.000000 8 C 4.189881 2.803722 0.000000 9 H 4.007956 4.598610 2.673262 0.000000 10 C 4.832747 2.424832 1.396685 4.055881 0.000000 11 C 4.455165 1.396233 2.422429 4.839342 1.399547 12 H 4.956958 3.892896 1.089216 2.442604 2.156679 13 H 5.904290 3.409653 2.157197 4.743776 1.088404 14 H 5.353097 2.156150 3.408269 5.906790 2.159710 15 O 2.860534 4.264678 3.624360 2.005205 4.763983 16 O 3.577260 3.711558 4.352384 4.116084 4.872617 17 S 2.440723 3.792163 4.277933 3.535594 5.051417 18 H 2.665799 4.246800 3.180790 1.808896 4.409408 19 H 1.767359 2.661202 4.593365 5.000378 4.839099 11 12 13 14 15 11 C 0.000000 12 H 3.408399 0.000000 13 H 2.159948 2.482218 0.000000 14 H 1.089338 4.305687 2.485969 0.000000 15 O 5.018459 3.928266 5.693939 6.070163 0.000000 16 O 4.594596 5.016562 5.805472 5.386163 2.622828 17 S 4.849828 4.906208 6.074102 5.774744 1.677747 18 H 4.836513 3.366450 5.281537 5.910480 2.042408 19 H 4.050067 5.550405 5.908648 4.739631 3.647943 16 17 18 19 16 O 0.000000 17 S 1.457949 0.000000 18 H 4.311996 3.246516 0.000000 19 H 2.945838 2.448631 4.112996 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): 1.9101941 0.8169482 0.6796949 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 345.4548439690 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000526 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.762572121888E-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 6 0.000104520 -0.000358655 -0.000321211 2 6 0.000105251 -0.000203017 -0.000299833 3 6 -0.000051986 -0.000252630 -0.000488612 4 6 -0.000014154 -0.000094238 -0.000613994 5 1 0.000035287 0.000016509 0.000036044 6 1 0.000021923 -0.000058297 -0.000017274 7 6 0.000338195 0.000066402 0.000233519 8 6 0.000089653 -0.000214297 -0.000291607 9 1 -0.000044751 -0.000113834 -0.000062256 10 6 0.000307927 0.000083480 0.000304564 11 6 0.000494808 0.000174114 0.000607585 12 1 -0.000001053 -0.000031585 -0.000041983 13 1 0.000026711 0.000017843 0.000049166 14 1 0.000038947 0.000053153 0.000097896 15 8 -0.000352807 0.000136037 0.001018833 16 8 -0.000625740 0.000808531 -0.000378493 17 16 -0.000551542 -0.000015944 0.000383715 18 1 0.000065297 0.000016320 -0.000161591 19 1 0.000013514 -0.000029890 -0.000054468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018833 RMS 0.000299980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034028001 at pt 95 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.29230 # 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 6 0 -0.804337 -0.728163 1.263383 2 6 0 0.523761 -0.429850 0.670252 3 6 0 0.734778 0.843097 0.102072 4 6 0 -0.363850 1.862069 0.142673 5 1 0 1.365663 -2.392799 1.013709 6 1 0 -0.997168 -0.133409 2.173438 7 6 0 1.531761 -1.402158 0.595047 8 6 0 1.955890 1.135163 -0.518188 9 1 0 -0.226589 2.674729 -0.599718 10 6 0 2.957585 0.164218 -0.584755 11 6 0 2.742086 -1.104191 -0.033934 12 1 0 2.122068 2.116228 -0.961312 13 1 0 3.902448 0.390780 -1.075186 14 1 0 3.519313 -1.864441 -0.101419 15 8 0 -1.657511 1.330900 -0.188970 16 8 0 -1.725143 -1.088035 -1.196611 17 16 0 -2.051408 -0.290452 -0.020559 18 1 0 -0.469952 2.304608 1.154454 19 1 0 -0.919786 -1.786417 1.552275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484803 0.000000 3 C 2.487242 1.409876 0.000000 4 C 2.856453 2.513779 1.498978 0.000000 5 H 2.746316 2.163315 3.420545 4.674808 0.000000 6 H 1.104136 2.158859 2.871194 2.916682 3.468831 7 C 2.521566 1.402535 2.432977 3.801732 1.088226 8 C 3.776881 2.431593 1.400407 2.519191 3.891220 9 H 3.922322 3.437188 2.184402 1.109234 5.551420 10 C 4.285326 2.802045 2.423527 3.800498 3.409933 11 C 3.794937 2.423134 2.799949 4.298457 2.156990 12 H 4.647975 3.420394 2.162457 2.731880 4.980380 13 H 5.373524 3.890438 3.409496 4.674310 4.306631 14 H 4.674159 3.409818 3.889192 5.387525 2.482112 15 O 2.660258 2.931970 2.458800 1.437249 4.944892 16 O 2.651219 2.995990 3.386305 3.514245 4.017587 17 S 1.842630 2.669859 3.010449 2.740045 4.143181 18 H 3.053093 2.949437 2.166771 1.109414 5.045288 19 H 1.103036 2.168425 3.428559 3.950633 2.425084 6 7 8 9 10 6 H 0.000000 7 C 3.239834 0.000000 8 C 4.192216 2.803065 0.000000 9 H 4.021173 4.597855 2.672101 0.000000 10 C 4.830764 2.424550 1.396624 4.054856 0.000000 11 C 4.449374 1.396169 2.422253 4.838738 1.399538 12 H 4.961568 3.892268 1.089249 2.441078 2.156438 13 H 5.902082 3.409466 2.157184 4.742514 1.088402 14 H 5.345096 2.156185 3.408169 5.906281 2.159771 15 O 2.856786 4.272674 3.633643 2.005524 4.776704 16 O 3.577498 3.730434 4.353489 4.093939 4.885739 17 S 2.439202 3.801836 4.282341 3.529546 5.061132 18 H 2.694478 4.249695 3.170180 1.809236 4.399333 19 H 1.767560 2.659704 4.592598 5.001342 4.837963 11 12 13 14 15 11 C 0.000000 12 H 3.408159 0.000000 13 H 2.159996 2.481913 0.000000 14 H 1.089319 4.305512 2.486169 0.000000 15 O 5.030920 3.936809 5.708095 6.084191 0.000000 16 O 4.616083 5.012355 5.819916 5.413555 2.621290 17 S 4.862092 4.908668 6.084794 5.789379 1.676992 18 H 4.832119 3.351197 5.268009 5.905288 2.040390 19 H 4.048555 5.549922 5.907426 4.737763 3.646072 16 17 18 19 16 O 0.000000 17 S 1.457973 0.000000 18 H 4.314283 3.258220 0.000000 19 H 2.948341 2.447914 4.134864 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): 1.9161575 0.8138250 0.6775622 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 345.3515919520 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000514 -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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.764168044249E-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 6 0.000090023 -0.000327862 -0.000290517 2 6 0.000097743 -0.000181358 -0.000255814 3 6 -0.000044199 -0.000221201 -0.000417611 4 6 -0.000024136 -0.000082606 -0.000550917 5 1 0.000030937 0.000016447 0.000032492 6 1 0.000018745 -0.000055375 -0.000017096 7 6 0.000297283 0.000067584 0.000213692 8 6 0.000081927 -0.000189894 -0.000251144 9 1 -0.000044647 -0.000111740 -0.000047654 10 6 0.000259915 0.000078130 0.000262701 11 6 0.000428317 0.000161427 0.000533262 12 1 -0.000000660 -0.000028705 -0.000036087 13 1 0.000021824 0.000016141 0.000041796 14 1 0.000030915 0.000049959 0.000085454 15 8 -0.000261634 0.000122015 0.000905368 16 8 -0.000573250 0.000714173 -0.000323533 17 16 -0.000476254 -0.000010858 0.000325535 18 1 0.000055362 0.000009146 -0.000158600 19 1 0.000011790 -0.000025423 -0.000051329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905368 RMS 0.000264051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039491185 at pt 72 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.55806 # 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 6 0 -0.802488 -0.735168 1.257304 2 6 0 0.525186 -0.433072 0.665053 3 6 0 0.734027 0.838460 0.093322 4 6 0 -0.362618 1.859888 0.130974 5 1 0 1.374055 -2.390566 1.022254 6 1 0 -0.992962 -0.145770 2.171569 7 6 0 1.538093 -1.401223 0.599691 8 6 0 1.956933 1.131947 -0.523272 9 1 0 -0.230298 2.661625 -0.624268 10 6 0 2.963547 0.165550 -0.579453 11 6 0 2.751047 -1.100853 -0.022891 12 1 0 2.121170 2.111455 -0.970624 13 1 0 3.910072 0.394135 -1.065716 14 1 0 3.532547 -1.857467 -0.080937 15 8 0 -1.663469 1.331862 -0.175401 16 8 0 -1.734069 -1.077340 -1.202326 17 16 0 -2.055214 -0.290335 -0.017738 18 1 0 -0.455174 2.316878 1.137868 19 1 0 -0.916654 -1.795233 1.540360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484838 0.000000 3 C 2.488381 1.409711 0.000000 4 C 2.862940 2.516168 1.499121 0.000000 5 H 2.744619 2.163320 3.420404 4.677262 0.000000 6 H 1.104332 2.157987 2.875815 2.929851 3.458729 7 C 2.520794 1.402701 2.432923 3.803584 1.088240 8 C 3.777694 2.431316 1.400650 2.517589 3.890565 9 H 3.925037 3.436605 2.183755 1.109360 5.550641 10 C 4.285789 2.802275 2.424086 3.799850 3.409645 11 C 3.794765 2.423563 2.800502 4.299369 2.156802 12 H 4.649162 3.420120 2.162559 2.728737 4.979753 13 H 5.374009 3.890666 3.409993 4.672941 4.306456 14 H 4.673647 3.410223 3.889743 5.388502 2.481998 15 O 2.658297 2.934547 2.462446 1.436972 4.951505 16 O 2.652302 3.001070 3.382379 3.505121 4.041504 17 S 1.841991 2.673021 3.011042 2.740520 4.153605 18 H 3.074065 2.957513 2.165871 1.109614 5.051680 19 H 1.103128 2.168075 3.428558 3.956417 2.422850 6 7 8 9 10 6 H 0.000000 7 C 3.233141 0.000000 8 C 4.194831 2.802396 0.000000 9 H 4.034826 4.596957 2.670972 0.000000 10 C 4.828976 2.424269 1.396550 4.053769 0.000000 11 C 4.443585 1.396098 2.422064 4.838007 1.399534 12 H 4.966514 3.891629 1.089281 2.439683 2.156191 13 H 5.900106 3.409278 2.157166 4.741208 1.088399 14 H 5.337034 2.156215 3.408052 5.905625 2.159832 15 O 2.853286 4.280247 3.642566 2.005924 4.788822 16 O 3.577741 3.749561 4.354946 4.071282 4.899014 17 S 2.437691 3.811449 4.286696 3.523104 5.070632 18 H 2.724406 4.252884 3.159384 1.809570 4.389197 19 H 1.767760 2.658173 4.591782 5.002028 4.836759 11 12 13 14 15 11 C 0.000000 12 H 3.407912 0.000000 13 H 2.160049 2.481612 0.000000 14 H 1.089301 4.305330 2.486368 0.000000 15 O 5.042749 3.945077 5.721569 6.097485 0.000000 16 O 4.637659 5.008489 5.834400 5.440897 2.619888 17 S 4.874126 4.911086 6.095194 5.803703 1.676259 18 H 4.827846 3.335489 5.254340 5.900217 2.038359 19 H 4.046968 5.549381 5.906120 4.735808 3.644213 16 17 18 19 16 O 0.000000 17 S 1.457999 0.000000 18 H 4.316572 3.270032 0.000000 19 H 2.950570 2.447183 4.157453 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): 1.9220411 0.8107607 0.6754638 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 345.2493037173 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.765571128680E-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=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-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 6 0.000076828 -0.000295421 -0.000259254 2 6 0.000089106 -0.000160665 -0.000217354 3 6 -0.000037751 -0.000190933 -0.000354384 4 6 -0.000034904 -0.000070590 -0.000494003 5 1 0.000026503 0.000015929 0.000028500 6 1 0.000016043 -0.000051933 -0.000017010 7 6 0.000256597 0.000066312 0.000190103 8 6 0.000075658 -0.000166565 -0.000212095 9 1 -0.000044891 -0.000110746 -0.000033230 10 6 0.000217873 0.000072712 0.000227110 11 6 0.000365969 0.000146731 0.000462553 12 1 -0.000000073 -0.000025762 -0.000030385 13 1 0.000017585 0.000014544 0.000035731 14 1 0.000023620 0.000046319 0.000073689 15 8 -0.000182669 0.000110571 0.000800984 16 8 -0.000514594 0.000627517 -0.000271632 17 16 -0.000407163 -0.000009145 0.000275374 18 1 0.000046042 0.000001880 -0.000157030 19 1 0.000010221 -0.000020755 -0.000047667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800984 RMS 0.000230804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 43 Maximum DWI gradient std dev = 0.046667356 at pt 95 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.82382 # 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 6 0 -0.800687 -0.742356 1.251124 2 6 0 0.526612 -0.436260 0.659992 3 6 0 0.733330 0.833863 0.084799 4 6 0 -0.361427 1.857648 0.118925 5 1 0 1.382352 -2.388229 1.030827 6 1 0 -0.988931 -0.158648 2.169725 7 6 0 1.544350 -1.400202 0.604377 8 6 0 1.958012 1.128808 -0.528142 9 1 0 -0.234321 2.647792 -0.649502 10 6 0 2.969365 0.166958 -0.574204 11 6 0 2.759795 -1.097430 -0.011975 12 1 0 2.120361 2.106778 -0.979607 13 1 0 3.917455 0.397549 -1.056449 14 1 0 3.545409 -1.850398 -0.060794 15 8 0 -1.669017 1.332727 -0.161718 16 8 0 -1.743146 -1.066664 -1.207937 17 16 0 -2.058949 -0.290198 -0.014949 18 1 0 -0.440500 2.329649 1.120248 19 1 0 -0.913545 -1.804295 1.527983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484875 0.000000 3 C 2.489576 1.409536 0.000000 4 C 2.869642 2.518607 1.499265 0.000000 5 H 2.742825 2.163329 3.420244 4.679722 0.000000 6 H 1.104527 2.157136 2.880657 2.943636 3.448348 7 C 2.519969 1.402879 2.432850 3.805422 1.088255 8 C 3.778553 2.431050 1.400904 2.515890 3.889899 9 H 3.927627 3.435865 2.183091 1.109489 5.549652 10 C 4.286253 2.802526 2.424644 3.799083 3.409357 11 C 3.794540 2.424004 2.801038 4.300192 2.156606 12 H 4.650403 3.419848 2.162666 2.725456 4.979115 13 H 5.374490 3.890916 3.410494 4.671427 4.306278 14 H 4.673055 3.410639 3.890275 5.389367 2.481877 15 O 2.656330 2.936888 2.465950 1.436696 4.957674 16 O 2.653373 3.006388 3.378772 3.495899 4.065382 17 S 1.841361 2.676193 3.011692 2.740939 4.163884 18 H 3.095816 2.966040 2.165043 1.109813 5.058572 19 H 1.103224 2.167713 3.428536 3.962335 2.420597 6 7 8 9 10 6 H 0.000000 7 C 3.226343 0.000000 8 C 4.197678 2.801715 0.000000 9 H 4.048899 4.595883 2.669899 0.000000 10 C 4.827347 2.423986 1.396464 4.052630 0.000000 11 C 4.437801 1.396019 2.421863 4.837133 1.399535 12 H 4.971735 3.890977 1.089313 2.438481 2.155936 13 H 5.898321 3.409088 2.157143 4.739878 1.088397 14 H 5.328929 2.156239 3.407919 5.904799 2.159894 15 O 2.849973 4.287369 3.651190 2.006411 4.800391 16 O 3.577979 3.768735 4.356694 4.047911 4.912351 17 S 2.436195 3.820922 4.291028 3.516207 5.079931 18 H 2.755685 4.256471 3.148344 1.809901 4.378993 19 H 1.767957 2.656613 4.590924 5.002386 4.835496 11 12 13 14 15 11 C 0.000000 12 H 3.407658 0.000000 13 H 2.160107 2.481314 0.000000 14 H 1.089281 4.305139 2.486567 0.000000 15 O 5.053955 3.953162 5.734438 6.110050 0.000000 16 O 4.659157 5.004953 5.848869 5.467997 2.618615 17 S 4.885891 4.913522 6.105336 5.817659 1.675552 18 H 4.823763 3.319197 5.240496 5.895348 2.036307 19 H 4.045314 5.548791 5.904742 4.733774 3.642353 16 17 18 19 16 O 0.000000 17 S 1.458030 0.000000 18 H 4.318828 3.282019 0.000000 19 H 2.952557 2.446442 4.180851 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): 1.9278566 0.8077693 0.6734045 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 345.1487957068 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.766795348508E-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=7.64D-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 6 0.000064888 -0.000262334 -0.000228164 2 6 0.000079701 -0.000140949 -0.000183782 3 6 -0.000032592 -0.000161952 -0.000298293 4 6 -0.000046425 -0.000058256 -0.000442564 5 1 0.000022156 0.000015022 0.000024334 6 1 0.000013742 -0.000048106 -0.000016973 7 6 0.000217350 0.000063115 0.000164515 8 6 0.000070333 -0.000144512 -0.000175231 9 1 -0.000045558 -0.000111108 -0.000018556 10 6 0.000181074 0.000067376 0.000196614 11 6 0.000308170 0.000130599 0.000396293 12 1 0.000000607 -0.000022790 -0.000025007 13 1 0.000013890 0.000013049 0.000030725 14 1 0.000017136 0.000042319 0.000062718 15 8 -0.000113807 0.000101964 0.000705999 16 8 -0.000452525 0.000548156 -0.000223604 17 16 -0.000344188 -0.000009763 0.000231809 18 1 0.000037258 -0.000005764 -0.000157192 19 1 0.000008789 -0.000016067 -0.000043641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705999 RMS 0.000200337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056240685 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.08958 # 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 6 0 -0.798937 -0.749683 1.244879 2 6 0 0.528015 -0.439400 0.655050 3 6 0 0.732680 0.829323 0.076494 4 6 0 -0.360301 1.855350 0.106428 5 1 0 1.390449 -2.385836 1.039281 6 1 0 -0.985055 -0.171952 2.167912 7 6 0 1.550471 -1.399121 0.609025 8 6 0 1.959153 1.125769 -0.532738 9 1 0 -0.238725 2.633089 -0.675620 10 6 0 2.975052 0.168442 -0.568957 11 6 0 2.768287 -1.093961 -0.001242 12 1 0 2.119704 2.102243 -0.988145 13 1 0 3.924642 0.401027 -1.047273 14 1 0 3.557829 -1.843310 -0.041094 15 8 0 -1.674190 1.333492 -0.147869 16 8 0 -1.752254 -1.055994 -1.213421 17 16 0 -2.062607 -0.290061 -0.012176 18 1 0 -0.425920 2.343060 1.101395 19 1 0 -0.910459 -1.813537 1.515240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484916 0.000000 3 C 2.490830 1.409352 0.000000 4 C 2.876572 2.521104 1.499412 0.000000 5 H 2.740927 2.163340 3.420068 4.682200 0.000000 6 H 1.104718 2.156307 2.885688 2.958037 3.437748 7 C 2.519087 1.403068 2.432762 3.807260 1.088272 8 C 3.779458 2.430792 1.401170 2.514097 3.889221 9 H 3.930051 3.434933 2.182402 1.109621 5.548397 10 C 4.286718 2.802794 2.425202 3.798208 3.409067 11 C 3.794263 2.424456 2.801564 4.300940 2.156401 12 H 4.651703 3.419577 2.162779 2.722034 4.978466 13 H 5.374970 3.891182 3.410999 4.669777 4.306095 14 H 4.672383 3.411064 3.890792 5.390138 2.481750 15 O 2.654324 2.938968 2.469322 1.436422 4.963340 16 O 2.654408 3.011810 3.375381 3.486468 4.088977 17 S 1.840734 2.679331 3.012393 2.741296 4.173899 18 H 3.118459 2.975113 2.164296 1.110012 5.066114 19 H 1.103321 2.167346 3.428499 3.968395 2.418313 6 7 8 9 10 6 H 0.000000 7 C 3.219467 0.000000 8 C 4.200708 2.801020 0.000000 9 H 4.063365 4.594590 2.668913 0.000000 10 C 4.825844 2.423701 1.396367 4.051448 0.000000 11 C 4.432032 1.395931 2.421650 4.836095 1.399541 12 H 4.977166 3.890312 1.089345 2.437551 2.155673 13 H 5.896681 3.408893 2.157115 4.738550 1.088395 14 H 5.320803 2.156258 3.407772 5.903779 2.159957 15 O 2.846772 4.294008 3.659570 2.006996 4.811457 16 O 3.578203 3.787749 4.358665 4.023597 4.925647 17 S 2.434718 3.830175 4.295359 3.508776 5.089032 18 H 2.788436 4.260571 3.136998 1.810232 4.368713 19 H 1.768149 2.655022 4.590033 5.002358 4.834182 11 12 13 14 15 11 C 0.000000 12 H 3.407398 0.000000 13 H 2.160170 2.481015 0.000000 14 H 1.089261 4.304939 2.486765 0.000000 15 O 5.064546 3.961145 5.746768 6.121887 0.000000 16 O 4.680396 5.001726 5.863247 5.494652 2.617468 17 S 4.897337 4.916031 6.115242 5.831186 1.674875 18 H 4.819946 3.302176 5.226439 5.890776 2.034224 19 H 4.043597 5.548167 5.903302 4.731666 3.640469 16 17 18 19 16 O 0.000000 17 S 1.458068 0.000000 18 H 4.321007 3.294254 0.000000 19 H 2.954333 2.445695 4.205157 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): 1.9336115 0.8048660 0.6713904 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 345.0509530818 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000475 -0.000188 -0.000331 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.767855335289E-01 A.U. after 14 cycles NFock= 13 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=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 6 0.000054183 -0.000229634 -0.000197984 2 6 0.000069967 -0.000122459 -0.000154491 3 6 -0.000028627 -0.000134348 -0.000248907 4 6 -0.000058653 -0.000045754 -0.000395916 5 1 0.000018061 0.000013810 0.000020240 6 1 0.000011781 -0.000044049 -0.000016937 7 6 0.000180557 0.000058555 0.000138647 8 6 0.000065300 -0.000123950 -0.000141287 9 1 -0.000046688 -0.000113030 -0.000003181 10 6 0.000148998 0.000062090 0.000170222 11 6 0.000255502 0.000113811 0.000335256 12 1 0.000001278 -0.000019840 -0.000020082 13 1 0.000010654 0.000011651 0.000026556 14 1 0.000011546 0.000038064 0.000052665 15 8 -0.000053141 0.000096317 0.000620255 16 8 -0.000389743 0.000476218 -0.000180130 17 16 -0.000287362 -0.000011800 0.000193821 18 1 0.000028909 -0.000014115 -0.000159326 19 1 0.000007477 -0.000011538 -0.000039419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620255 RMS 0.000172850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069218948 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.35533 # 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 6 0 -0.797244 -0.757105 1.238611 2 6 0 0.529372 -0.442477 0.650214 3 6 0 0.732068 0.824858 0.068405 4 6 0 -0.359269 1.852990 0.093384 5 1 0 1.398249 -2.383438 1.047488 6 1 0 -0.981319 -0.185583 2.166135 7 6 0 1.556394 -1.398009 0.613561 8 6 0 1.960375 1.122855 -0.537002 9 1 0 -0.243589 2.617360 -0.702808 10 6 0 2.980614 0.169997 -0.563672 11 6 0 2.776475 -1.090491 0.009252 12 1 0 2.119250 2.097894 -0.996130 13 1 0 3.931664 0.404573 -1.038096 14 1 0 3.569736 -1.836284 -0.021951 15 8 0 -1.679013 1.334156 -0.133799 16 8 0 -1.761266 -1.045317 -1.218760 17 16 0 -2.066176 -0.289942 -0.009405 18 1 0 -0.411435 2.357242 1.081096 19 1 0 -0.907395 -1.822892 1.502240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484962 0.000000 3 C 2.492145 1.409158 0.000000 4 C 2.883741 2.523671 1.499565 0.000000 5 H 2.738919 2.163354 3.419878 4.684710 0.000000 6 H 1.104908 2.155505 2.890875 2.973050 3.426993 7 C 2.518146 1.403267 2.432662 3.809113 1.088289 8 C 3.780411 2.430538 1.401448 2.512216 3.888532 9 H 3.932258 3.433765 2.181682 1.109759 5.546814 10 C 4.287184 2.803075 2.425762 3.797236 3.408775 11 C 3.793934 2.424918 2.802082 4.301633 2.156190 12 H 4.653066 3.419305 2.162898 2.718469 4.977806 13 H 5.375449 3.891461 3.411509 4.668004 4.305909 14 H 4.671633 3.411497 3.891298 5.390837 2.481619 15 O 2.652244 2.940760 2.472566 1.436150 4.968449 16 O 2.655386 3.017201 3.372101 3.476708 4.112053 17 S 1.840102 2.682394 3.013139 2.741579 4.183538 18 H 3.142104 2.984829 2.163641 1.110210 5.074458 19 H 1.103420 2.166978 3.428455 3.974598 2.415990 6 7 8 9 10 6 H 0.000000 7 C 3.212546 0.000000 8 C 4.203870 2.800312 0.000000 9 H 4.078182 4.593033 2.668050 0.000000 10 C 4.824437 2.423411 1.396258 4.050238 0.000000 11 C 4.426288 1.395835 2.421428 4.834871 1.399552 12 H 4.982742 3.889633 1.089376 2.436984 2.155401 13 H 5.895149 3.408691 2.157082 4.737254 1.088393 14 H 5.312686 2.156271 3.407613 5.902538 2.160021 15 O 2.843604 4.300132 3.667747 2.007691 4.822052 16 O 3.578404 3.806397 4.360776 3.998093 4.938780 17 S 2.433266 3.839130 4.299705 3.500719 5.097925 18 H 2.822771 4.265307 3.125289 1.810565 4.358359 19 H 1.768333 2.653401 4.589122 5.001871 4.832827 11 12 13 14 15 11 C 0.000000 12 H 3.407130 0.000000 13 H 2.160235 2.480713 0.000000 14 H 1.089240 4.304729 2.486963 0.000000 15 O 5.074520 3.969095 5.758609 6.132990 0.000000 16 O 4.701185 4.998774 5.877437 5.520648 2.616448 17 S 4.908411 4.918656 6.124919 5.844214 1.674235 18 H 4.816480 3.284280 5.212139 5.886603 2.032100 19 H 4.041822 5.547522 5.901813 4.729486 3.638540 16 17 18 19 16 O 0.000000 17 S 1.458115 0.000000 18 H 4.323053 3.306803 0.000000 19 H 2.955936 2.444950 4.230468 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): 1.9393084 0.8020674 0.6694303 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 344.9567521685 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.768766670296E-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 6 0.000044725 -0.000198378 -0.000169454 2 6 0.000060299 -0.000105382 -0.000129032 3 6 -0.000025846 -0.000108320 -0.000205879 4 6 -0.000071421 -0.000033297 -0.000353421 5 1 0.000014360 0.000012400 0.000016428 6 1 0.000010109 -0.000039927 -0.000016862 7 6 0.000147235 0.000053157 0.000114034 8 6 0.000060148 -0.000105177 -0.000111013 9 1 -0.000048274 -0.000116635 0.000013303 10 6 0.000121231 0.000056947 0.000147122 11 6 0.000208503 0.000097137 0.000280266 12 1 0.000001846 -0.000016982 -0.000015727 13 1 0.000007817 0.000010342 0.000023043 14 1 0.000006924 0.000033684 0.000043653 15 8 0.000000905 0.000093664 0.000543374 16 8 -0.000328857 0.000412017 -0.000141836 17 16 -0.000236882 -0.000014424 0.000160749 18 1 0.000020893 -0.000023486 -0.000163575 19 1 0.000006284 -0.000007340 -0.000035172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543374 RMS 0.000148634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086843983 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.62109 # 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 6 0 -0.795615 -0.764576 1.232363 2 6 0 0.530662 -0.445478 0.645482 3 6 0 0.731483 0.820488 0.060537 4 6 0 -0.358365 1.850559 0.079709 5 1 0 1.405669 -2.381078 1.055338 6 1 0 -0.977717 -0.199442 2.164403 7 6 0 1.562066 -1.396891 0.617923 8 6 0 1.961685 1.120089 -0.540884 9 1 0 -0.248994 2.600440 -0.731216 10 6 0 2.986042 0.171619 -0.558321 11 6 0 2.784315 -1.087061 0.019449 12 1 0 2.119035 2.093775 -1.003468 13 1 0 3.938530 0.408184 -1.028854 14 1 0 3.581060 -1.829399 -0.003475 15 8 0 -1.683503 1.334720 -0.119461 16 8 0 -1.770051 -1.034615 -1.223942 17 16 0 -2.069644 -0.289855 -0.006629 18 1 0 -0.397064 2.372298 1.059146 19 1 0 -0.904361 -1.832292 1.489093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485013 0.000000 3 C 2.493518 1.408957 0.000000 4 C 2.891147 2.526313 1.499728 0.000000 5 H 2.736799 2.163369 3.419675 4.687262 0.000000 6 H 1.105096 2.154730 2.896182 2.988654 3.416151 7 C 2.517145 1.403474 2.432553 3.810993 1.088308 8 C 3.781412 2.430286 1.401737 2.510250 3.887833 9 H 3.934180 3.432313 2.180926 1.109902 5.544835 10 C 4.287650 2.803363 2.426325 3.796180 3.408481 11 C 3.793555 2.425386 2.802597 4.302288 2.155971 12 H 4.654492 3.419031 2.163023 2.714762 4.977136 13 H 5.375928 3.891748 3.412025 4.666119 4.305720 14 H 4.670806 3.411936 3.891797 5.391482 2.481484 15 O 2.650060 2.942239 2.475680 1.435879 4.972956 16 O 2.656290 3.022434 3.368822 3.466496 4.134402 17 S 1.839459 2.685341 3.013915 2.741770 4.192706 18 H 3.166832 2.995272 2.163089 1.110407 5.083743 19 H 1.103518 2.166616 3.428411 3.980938 2.413618 6 7 8 9 10 6 H 0.000000 7 C 3.205617 0.000000 8 C 4.207116 2.799593 0.000000 9 H 4.093285 4.591162 2.667352 0.000000 10 C 4.823101 2.423115 1.396139 4.049015 0.000000 11 C 4.420586 1.395729 2.421198 4.833438 1.399567 12 H 4.988399 3.888943 1.089407 2.436881 2.155119 13 H 5.893690 3.408483 2.157043 4.736024 1.088392 14 H 5.304611 2.156279 3.407442 5.901050 2.160087 15 O 2.840391 4.305712 3.675740 2.008509 4.832190 16 O 3.578574 3.824488 4.362931 3.971148 4.951613 17 S 2.431842 3.847715 4.304066 3.491933 5.106592 18 H 2.858776 4.270791 3.113169 1.810902 4.347941 19 H 1.768509 2.651749 4.588201 5.000839 4.831440 11 12 13 14 15 11 C 0.000000 12 H 3.406857 0.000000 13 H 2.160303 2.480408 0.000000 14 H 1.089217 4.304509 2.487160 0.000000 15 O 5.083868 3.977050 5.769984 6.143348 0.000000 16 O 4.721337 4.996040 5.891317 5.545774 2.615554 17 S 4.919058 4.921423 6.134358 5.856676 1.673643 18 H 4.813451 3.265379 5.197582 5.882932 2.029927 19 H 4.039995 5.546872 5.900287 4.727238 3.636547 16 17 18 19 16 O 0.000000 17 S 1.458176 0.000000 18 H 4.324886 3.319707 0.000000 19 H 2.957409 2.444213 4.256851 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): 1.9449456 0.7993907 0.6675355 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 344.8672393453 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.769546012316E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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 6 0.000036554 -0.000169564 -0.000143312 2 6 0.000051061 -0.000089943 -0.000107087 3 6 -0.000024179 -0.000084136 -0.000169004 4 6 -0.000084469 -0.000021095 -0.000314699 5 1 0.000011167 0.000010899 0.000013072 6 1 0.000008692 -0.000035902 -0.000016712 7 6 0.000118181 0.000047442 0.000091926 8 6 0.000054599 -0.000088444 -0.000084999 9 1 -0.000050246 -0.000121860 0.000031160 10 6 0.000097507 0.000051967 0.000126754 11 6 0.000167720 0.000081379 0.000232058 12 1 0.000002243 -0.000014306 -0.000012021 13 1 0.000005365 0.000009124 0.000020045 14 1 0.000003308 0.000029347 0.000035793 15 8 0.000049557 0.000093957 0.000474959 16 8 -0.000272312 0.000355876 -0.000109227 17 16 -0.000193081 -0.000016987 0.000132262 18 1 0.000013126 -0.000034124 -0.000169879 19 1 0.000005207 -0.000003630 -0.000031088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474959 RMS 0.000128042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110444498 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.88683 # 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 6 0 -0.794059 -0.772055 1.226180 2 6 0 0.531867 -0.448389 0.640862 3 6 0 0.730915 0.816227 0.052902 4 6 0 -0.357626 1.848038 0.065351 5 1 0 1.412652 -2.378792 1.062761 6 1 0 -0.974246 -0.213431 2.162727 7 6 0 1.567445 -1.395790 0.622073 8 6 0 1.963081 1.117488 -0.544351 9 1 0 -0.255018 2.582182 -0.760915 10 6 0 2.991322 0.173299 -0.552899 11 6 0 2.791768 -1.083709 0.029300 12 1 0 2.119069 2.089920 -1.010094 13 1 0 3.945233 0.411849 -1.019526 14 1 0 3.591750 -1.822725 0.014239 15 8 0 -1.687662 1.335187 -0.104826 16 8 0 -1.778486 -1.023868 -1.228964 17 16 0 -2.072996 -0.289814 -0.003842 18 1 0 -0.382851 2.388275 1.035375 19 1 0 -0.901367 -1.841675 1.475909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485071 0.000000 3 C 2.494948 1.408748 0.000000 4 C 2.898773 2.529029 1.499904 0.000000 5 H 2.734572 2.163385 3.419463 4.689862 0.000000 6 H 1.105282 2.153986 2.901574 3.004806 3.405289 7 C 2.516086 1.403689 2.432439 3.812907 1.088328 8 C 3.782456 2.430036 1.402035 2.508211 3.887127 9 H 3.935736 3.430529 2.180128 1.110050 5.542398 10 C 4.288114 2.803655 2.426890 3.795055 3.408184 11 C 3.793126 2.425859 2.803111 4.302920 2.155746 12 H 4.655978 3.418754 2.163152 2.710923 4.976458 13 H 5.376403 3.892039 3.412545 4.664139 4.305527 14 H 4.669906 3.412380 3.892292 5.392094 2.481346 15 O 2.647749 2.943383 2.478651 1.435609 4.976831 16 O 2.657111 3.027401 3.365445 3.455711 4.155862 17 S 1.838801 2.688140 3.014707 2.741841 4.201335 18 H 3.192676 3.006495 2.162651 1.110602 5.094066 19 H 1.103615 2.166266 3.428372 3.987394 2.411197 6 7 8 9 10 6 H 0.000000 7 C 3.198715 0.000000 8 C 4.210404 2.798864 0.000000 9 H 4.108579 4.588931 2.666869 0.000000 10 C 4.821817 2.422814 1.396011 4.047803 0.000000 11 C 4.414947 1.395615 2.420964 4.831780 1.399587 12 H 4.994078 3.888243 1.089437 2.437355 2.154830 13 H 5.892282 3.408267 2.156999 4.734905 1.088390 14 H 5.296617 2.156281 3.407262 5.899295 2.160154 15 O 2.837071 4.310724 3.683544 2.009458 4.841864 16 O 3.578711 3.841864 4.365023 3.942540 4.964005 17 S 2.430453 3.855873 4.308429 3.482321 5.115003 18 H 2.896471 4.277104 3.100618 1.811242 4.337485 19 H 1.768674 2.650072 4.587282 4.999166 4.830032 11 12 13 14 15 11 C 0.000000 12 H 3.406579 0.000000 13 H 2.160373 2.480098 0.000000 14 H 1.089193 4.304281 2.487356 0.000000 15 O 5.092577 3.985014 5.780894 6.152948 0.000000 16 O 4.740679 4.993447 5.904753 5.569844 2.614780 17 S 4.929228 4.924336 6.143535 5.868516 1.673113 18 H 4.810931 3.245391 5.182778 5.879854 2.027704 19 H 4.038123 5.546231 5.898737 4.724927 3.634478 16 17 18 19 16 O 0.000000 17 S 1.458251 0.000000 18 H 4.326401 3.332974 0.000000 19 H 2.958797 2.443491 4.284320 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): 1.9505171 0.7968517 0.6657184 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 344.7834456527 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.770211001617E-01 A.U. after 15 cycles NFock= 14 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=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 6 0.000029676 -0.000144051 -0.000120288 2 6 0.000042591 -0.000076374 -0.000088461 3 6 -0.000023511 -0.000062081 -0.000138169 4 6 -0.000097334 -0.000009414 -0.000279664 5 1 0.000008550 0.000009426 0.000010279 6 1 0.000007491 -0.000032138 -0.000016471 7 6 0.000093881 0.000041887 0.000073210 8 6 0.000048620 -0.000073951 -0.000063576 9 1 -0.000052452 -0.000128412 0.000050374 10 6 0.000077672 0.000047203 0.000108865 11 6 0.000133546 0.000067282 0.000191152 12 1 0.000002439 -0.000011901 -0.000009001 13 1 0.000003303 0.000008004 0.000017466 14 1 0.000000679 0.000025236 0.000029164 15 8 0.000093434 0.000096802 0.000414661 16 8 -0.000222333 0.000308201 -0.000082218 17 16 -0.000156081 -0.000019110 0.000107949 18 1 0.000005567 -0.000046096 -0.000177906 19 1 0.000004262 -0.000000513 -0.000027365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414661 RMS 0.000111398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140952558 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.15257 # 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 6 0 -0.792582 -0.779506 1.220101 2 6 0 0.532976 -0.451203 0.636369 3 6 0 0.730352 0.812087 0.045514 4 6 0 -0.357089 1.845398 0.050299 5 1 0 1.419175 -2.376601 1.069732 6 1 0 -0.970912 -0.227471 2.161117 7 6 0 1.572510 -1.394719 0.625996 8 6 0 1.964543 1.115064 -0.547391 9 1 0 -0.261725 2.562475 -0.791874 10 6 0 2.996432 0.175025 -0.547415 11 6 0 2.798810 -1.080460 0.038772 12 1 0 2.119336 2.086350 -1.015985 13 1 0 3.951751 0.415554 -1.010125 14 1 0 3.601777 -1.816309 0.031128 15 8 0 -1.691480 1.335562 -0.089894 16 8 0 -1.786480 -1.013053 -1.233827 17 16 0 -2.076222 -0.289824 -0.001044 18 1 0 -0.368866 2.405138 1.009681 19 1 0 -0.898424 -1.850991 1.462773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485136 0.000000 3 C 2.496428 1.408534 0.000000 4 C 2.906581 2.531812 1.500094 0.000000 5 H 2.732251 2.163403 3.419245 4.692509 0.000000 6 H 1.105465 2.153275 2.907019 3.021443 3.394466 7 C 2.514976 1.403909 2.432321 3.814858 1.088350 8 C 3.783538 2.429786 1.402340 2.506112 3.886417 9 H 3.936837 3.428364 2.179287 1.110202 5.539447 10 C 4.288574 2.803947 2.427454 3.793878 3.407888 11 C 3.792652 2.426333 2.803623 4.303542 2.155517 12 H 4.657518 3.418476 2.163284 2.706972 4.975778 13 H 5.376873 3.892329 3.413066 4.662087 4.305331 14 H 4.668941 3.412825 3.892783 5.392689 2.481205 15 O 2.645301 2.944180 2.481458 1.435335 4.980067 16 O 2.657845 3.032026 3.361888 3.444254 4.176346 17 S 1.838129 2.690772 3.015499 2.741756 4.209394 18 H 3.219591 3.018503 2.162339 1.110792 5.105461 19 H 1.103709 2.165931 3.428341 3.993923 2.408737 6 7 8 9 10 6 H 0.000000 7 C 3.191874 0.000000 8 C 4.213705 2.798131 0.000000 9 H 4.123942 4.586301 2.666653 0.000000 10 C 4.820577 2.422508 1.395876 4.046636 0.000000 11 C 4.409393 1.395494 2.420726 4.829888 1.399611 12 H 4.999737 3.887539 1.089466 2.438518 2.154534 13 H 5.890914 3.408045 2.156950 4.733949 1.088388 14 H 5.288738 2.156278 3.407076 5.897265 2.160224 15 O 2.833609 4.315155 3.691128 2.010545 4.851051 16 O 3.578817 3.858422 4.366950 3.912109 4.975835 17 S 2.429102 3.863575 4.312770 3.471803 5.123126 18 H 2.935796 4.284281 3.087646 1.811583 4.327029 19 H 1.768829 2.648375 4.586374 4.996749 4.828612 11 12 13 14 15 11 C 0.000000 12 H 3.406300 0.000000 13 H 2.160443 2.479786 0.000000 14 H 1.089169 4.304047 2.487550 0.000000 15 O 5.100630 3.992949 5.791312 6.161779 0.000000 16 O 4.759090 4.990907 5.917622 5.592732 2.614116 17 S 4.938889 4.927373 6.152418 5.879700 1.672663 18 H 4.808974 3.224297 5.167764 5.877430 2.025430 19 H 4.036216 5.545608 5.897173 4.722565 3.632332 16 17 18 19 16 O 0.000000 17 S 1.458343 0.000000 18 H 4.327469 3.346558 0.000000 19 H 2.960141 2.442788 4.312814 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): 1.9560161 0.7944615 0.6639907 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 344.7062455173 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000397 -0.000211 -0.000472 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.770779911921E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-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 6 0.000024103 -0.000122541 -0.000100887 2 6 0.000035155 -0.000064791 -0.000073132 3 6 -0.000023772 -0.000042504 -0.000113171 4 6 -0.000109349 0.000001360 -0.000248531 5 1 0.000006517 0.000008092 0.000008076 6 1 0.000006519 -0.000028792 -0.000016193 7 6 0.000074600 0.000036820 0.000058276 8 6 0.000042594 -0.000061837 -0.000046769 9 1 -0.000054649 -0.000135712 0.000070533 10 6 0.000061603 0.000042930 0.000093454 11 6 0.000106007 0.000055351 0.000157820 12 1 0.000002443 -0.000009833 -0.000006657 13 1 0.000001642 0.000006999 0.000015267 14 1 -0.000001050 0.000021527 0.000023784 15 8 0.000132524 0.000101567 0.000362173 16 8 -0.000180539 0.000268955 -0.000060759 17 16 -0.000126057 -0.000020384 0.000087826 18 1 -0.000001748 -0.000059184 -0.000187013 19 1 0.000003459 0.000001978 -0.000024099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362173 RMS 0.000098862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178134988 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.41831 # 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 6 0 -0.791187 -0.786907 1.214147 2 6 0 0.533989 -0.453919 0.632016 3 6 0 0.729789 0.808072 0.038384 4 6 0 -0.356783 1.842602 0.034593 5 1 0 1.425253 -2.374514 1.076266 6 1 0 -0.967715 -0.241512 2.159578 7 6 0 1.577265 -1.393684 0.629701 8 6 0 1.966048 1.112820 -0.550017 9 1 0 -0.269153 2.541263 -0.823941 10 6 0 3.001353 0.176790 -0.541895 11 6 0 2.805442 -1.077324 0.047854 12 1 0 2.119798 2.083069 -1.021161 13 1 0 3.958057 0.419286 -1.000696 14 1 0 3.611155 -1.810169 0.047179 15 8 0 -1.694932 1.335855 -0.074702 16 8 0 -1.793991 -1.002151 -1.238539 17 16 0 -2.079318 -0.289883 0.001761 18 1 0 -0.355193 2.422761 0.982051 19 1 0 -0.895544 -1.860211 1.449737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485211 0.000000 3 C 2.497949 1.408318 0.000000 4 C 2.914511 2.534639 1.500301 0.000000 5 H 2.729856 2.163422 3.419024 4.695189 0.000000 6 H 1.105648 2.152598 2.912492 3.038475 3.383719 7 C 2.513826 1.404132 2.432201 3.816836 1.088373 8 C 3.784651 2.429540 1.402649 2.503975 3.885711 9 H 3.937391 3.425780 2.178403 1.110355 5.535943 10 C 4.289027 2.804236 2.428012 3.792669 3.407592 11 C 3.792140 2.426804 2.804130 4.304162 2.155285 12 H 4.659099 3.418200 2.163418 2.702942 4.975101 13 H 5.377337 3.892618 3.413584 4.659988 4.305134 14 H 4.667922 3.413268 3.893268 5.393275 2.481063 15 O 2.642728 2.944628 2.484072 1.435055 4.982682 16 O 2.658499 3.036286 3.358111 3.432063 4.195859 17 S 1.837443 2.693234 3.016278 2.741478 4.216903 18 H 3.247450 3.031247 2.162155 1.110975 5.117881 19 H 1.103800 2.165615 3.428317 4.000465 2.406260 6 7 8 9 10 6 H 0.000000 7 C 3.185113 0.000000 8 C 4.216999 2.797400 0.000000 9 H 4.139229 4.583246 2.666760 0.000000 10 C 4.819380 2.422200 1.395734 4.045552 0.000000 11 C 4.403938 1.395367 2.420488 4.827768 1.399638 12 H 5.005348 3.886836 1.089495 2.440477 2.154236 13 H 5.889585 3.407818 2.156896 4.733216 1.088386 14 H 5.281000 2.156270 3.406888 5.894964 2.160294 15 O 2.830007 4.319009 3.698438 2.011769 4.859711 16 O 3.578897 3.874143 4.368645 3.879795 4.987037 17 S 2.427793 3.870825 4.317062 3.460329 5.130942 18 H 2.976592 4.292295 3.074303 1.811920 4.316619 19 H 1.768974 2.646675 4.585481 4.993492 4.827191 11 12 13 14 15 11 C 0.000000 12 H 3.406022 0.000000 13 H 2.160514 2.479473 0.000000 14 H 1.089144 4.303811 2.487740 0.000000 15 O 5.108016 4.000785 5.801194 6.169837 0.000000 16 O 4.776531 4.988345 5.929849 5.614407 2.613543 17 S 4.948037 4.930502 6.160985 5.890231 1.672311 18 H 4.807591 3.202161 5.152603 5.875678 2.023115 19 H 4.034289 5.545005 5.895605 4.720170 3.630121 16 17 18 19 16 O 0.000000 17 S 1.458452 0.000000 18 H 4.327954 3.360360 0.000000 19 H 2.961470 2.442107 4.342184 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): 1.9614398 0.7922230 0.6623597 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 344.6361466328 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.chk" B after Tr= 0.000372 -0.000219 -0.000508 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.771271079290E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=5.98D-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 6 0.000019769 -0.000105356 -0.000085418 2 6 0.000028973 -0.000055431 -0.000060973 3 6 -0.000024600 -0.000025628 -0.000093864 4 6 -0.000119858 0.000010861 -0.000221914 5 1 0.000005026 0.000006963 0.000006431 6 1 0.000005760 -0.000025988 -0.000015929 7 6 0.000059957 0.000032529 0.000047036 8 6 0.000036813 -0.000051997 -0.000034099 9 1 -0.000056551 -0.000142926 0.000090792 10 6 0.000049203 0.000039194 0.000080748 11 6 0.000084927 0.000045965 0.000131792 12 1 0.000002305 -0.000008141 -0.000004908 13 1 0.000000396 0.000006143 0.000013446 14 1 -0.000002045 0.000018369 0.000019605 15 8 0.000166447 0.000107331 0.000317279 16 8 -0.000147831 0.000237973 -0.000044205 17 16 -0.000102780 -0.000020855 0.000071848 18 1 -0.000008728 -0.000072879 -0.000196239 19 1 0.000002815 0.000003875 -0.000021428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317279 RMS 0.000090256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219930089 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.68405 # 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 6 0 -0.789873 -0.794254 1.208317 2 6 0 0.534916 -0.456547 0.627810 3 6 0 0.729225 0.804177 0.031515 4 6 0 -0.356726 1.839605 0.018310 5 1 0 1.430937 -2.372523 1.082411 6 1 0 -0.964646 -0.255542 2.158107 7 6 0 1.581738 -1.392682 0.633215 8 6 0 1.967573 1.110754 -0.552257 9 1 0 -0.277307 2.518556 -0.856871 10 6 0 3.006080 0.178594 -0.536358 11 6 0 2.811692 -1.074291 0.056567 12 1 0 2.120409 2.080071 -1.025675 13 1 0 3.964138 0.423044 -0.991278 14 1 0 3.619936 -1.804284 0.062436 15 8 0 -1.697985 1.336077 -0.059322 16 8 0 -1.801052 -0.991155 -1.243107 17 16 0 -2.082294 -0.289981 0.004575 18 1 0 -0.341927 2.440936 0.952562 19 1 0 -0.892734 -1.869327 1.436803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485295 0.000000 3 C 2.499501 1.408101 0.000000 4 C 2.922490 2.537484 1.500524 0.000000 5 H 2.727413 2.163442 3.418802 4.697879 0.000000 6 H 1.105829 2.151953 2.917979 3.055804 3.373062 7 C 2.512647 1.404356 2.432080 3.818825 1.088396 8 C 3.785787 2.429299 1.402956 2.501826 3.885014 9 H 3.937313 3.422750 2.177482 1.110506 5.531868 10 C 4.289474 2.804522 2.428561 3.791448 3.407299 11 C 3.791599 2.427270 2.804629 4.304779 2.155052 12 H 4.660709 3.417927 2.163550 2.698875 4.974433 13 H 5.377792 3.892902 3.414093 4.657872 4.304937 14 H 4.666863 3.413706 3.893743 5.393858 2.480919 15 O 2.640054 2.944740 2.486466 1.434762 4.984718 16 O 2.659085 3.040211 3.354129 3.419130 4.214495 17 S 1.836747 2.695543 3.017043 2.740969 4.223921 18 H 3.276053 3.044622 2.162099 1.111146 5.131208 19 H 1.103888 2.165318 3.428296 4.006945 2.403798 6 7 8 9 10 6 H 0.000000 7 C 3.178436 0.000000 8 C 4.220278 2.796677 0.000000 9 H 4.154293 4.579758 2.667243 0.000000 10 C 4.818225 2.421892 1.395590 4.044599 0.000000 11 C 4.398586 1.395236 2.420253 4.825436 1.399667 12 H 5.010900 3.886141 1.089522 2.443319 2.153940 13 H 5.888295 3.407590 2.156839 4.732768 1.088385 14 H 5.273407 2.156259 3.406698 5.892416 2.160365 15 O 2.826309 4.322304 3.705411 2.013124 4.867808 16 O 3.578961 3.889098 4.370107 3.845653 4.997633 17 S 2.426525 3.877663 4.321290 3.447890 5.138456 18 H 3.018628 4.301058 3.060662 1.812249 4.306301 19 H 1.769111 2.644987 4.584604 4.989310 4.825775 11 12 13 14 15 11 C 0.000000 12 H 3.405747 0.000000 13 H 2.160583 2.479164 0.000000 14 H 1.089119 4.303577 2.487926 0.000000 15 O 5.114732 4.008428 5.810490 6.177132 0.000000 16 O 4.793066 4.985736 5.941447 5.634956 2.613040 17 S 4.956708 4.933688 6.169236 5.900160 1.672076 18 H 4.806760 3.179111 5.137372 5.874570 2.020771 19 H 4.032358 5.544418 5.894043 4.717764 3.627869 16 17 18 19 16 O 0.000000 17 S 1.458579 0.000000 18 H 4.327731 3.374236 0.000000 19 H 2.962794 2.441448 4.372213 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): 1.9667937 0.7901284 0.6608245 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 344.5731316091 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.771702220559E-01 A.U. after 15 cycles NFock= 14 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=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=6.04D-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=3.72D-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 6 0.000016557 -0.000092515 -0.000073866 2 6 0.000024084 -0.000048255 -0.000051848 3 6 -0.000025700 -0.000011662 -0.000079829 4 6 -0.000128302 0.000018698 -0.000200512 5 1 0.000003996 0.000006060 0.000005255 6 1 0.000005210 -0.000023810 -0.000015771 7 6 0.000049453 0.000029101 0.000038978 8 6 0.000031760 -0.000044243 -0.000024829 9 1 -0.000057900 -0.000149202 0.000110083 10 6 0.000040223 0.000036251 0.000070953 11 6 0.000069625 0.000039078 0.000112487 12 1 0.000002097 -0.000006810 -0.000003642 13 1 -0.000000459 0.000005467 0.000012021 14 1 -0.000002497 0.000015834 0.000016515 15 8 0.000194677 0.000113099 0.000279766 16 8 -0.000124204 0.000214727 -0.000031794 17 16 -0.000085727 -0.000020639 0.000060014 18 1 -0.000015227 -0.000086466 -0.000204574 19 1 0.000002334 0.000005287 -0.000019406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279766 RMS 0.000084991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262411853 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.94980 # 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 6 0 -0.788629 -0.801557 1.202585 2 6 0 0.535774 -0.459104 0.623736 3 6 0 0.728668 0.800392 0.024897 4 6 0 -0.356921 1.836364 0.001550 5 1 0 1.436297 -2.370619 1.088214 6 1 0 -0.961684 -0.269587 2.156690 7 6 0 1.585975 -1.391709 0.636565 8 6 0 1.969107 1.108863 -0.554146 9 1 0 -0.286158 2.494414 -0.890364 10 6 0 3.010630 0.180450 -0.530813 11 6 0 2.817613 -1.071334 0.064949 12 1 0 2.121129 2.077346 -1.029589 13 1 0 3.970004 0.426845 -0.981887 14 1 0 3.628204 -1.798607 0.076985 15 8 0 -1.700599 1.336237 -0.043854 16 8 0 -1.807767 -0.980069 -1.247529 17 16 0 -2.085171 -0.290098 0.007404 18 1 0 -0.329153 2.459409 0.921354 19 1 0 -0.889995 -1.878353 1.423924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485390 0.000000 3 C 2.501075 1.407887 0.000000 4 C 2.930441 2.540313 1.500762 0.000000 5 H 2.724947 2.163463 3.418580 4.700551 0.000000 6 H 1.106009 2.151336 2.923472 3.073336 3.362483 7 C 2.511454 1.404578 2.431957 3.820804 1.088419 8 C 3.786940 2.429068 1.403258 2.499692 3.884331 9 H 3.936539 3.419260 2.176531 1.110652 5.527221 10 C 4.289916 2.804805 2.429093 3.790233 3.407012 11 C 3.791039 2.427728 2.805112 4.305392 2.154819 12 H 4.662336 3.417662 2.163678 2.694819 4.973779 13 H 5.378242 3.893183 3.414588 4.655768 4.304741 14 H 4.665779 3.414137 3.894203 5.394435 2.480773 15 O 2.637321 2.944535 2.488613 1.434454 4.986229 16 O 2.659618 3.043882 3.350016 3.405502 4.232409 17 S 1.836047 2.697735 3.017807 2.740205 4.230538 18 H 3.305164 3.058495 2.162166 1.111304 5.145273 19 H 1.103973 2.165037 3.428268 4.013283 2.401387 6 7 8 9 10 6 H 0.000000 7 C 3.171830 0.000000 8 C 4.223540 2.795969 0.000000 9 H 4.169002 4.575843 2.668148 0.000000 10 C 4.817104 2.421590 1.395445 4.043825 0.000000 11 C 4.393321 1.395105 2.420021 4.822923 1.399697 12 H 5.016393 3.885460 1.089549 2.447112 2.153649 13 H 5.887040 3.407363 2.156781 4.732667 1.088383 14 H 5.265942 2.156246 3.406510 5.889654 2.160436 15 O 2.822598 4.325069 3.711986 2.014596 4.875311 16 O 3.579015 3.903427 4.371406 3.809842 5.007738 17 S 2.425299 3.884160 4.325459 3.434522 5.145705 18 H 3.061629 4.310444 3.046814 1.812566 4.296114 19 H 1.769241 2.643328 4.583741 4.984139 4.824370 11 12 13 14 15 11 C 0.000000 12 H 3.405480 0.000000 13 H 2.160651 2.478865 0.000000 14 H 1.089095 4.303347 2.488107 0.000000 15 O 5.120789 4.015784 5.819162 6.183687 0.000000 16 O 4.808854 4.983122 5.952530 5.654567 2.612583 17 S 4.964970 4.936912 6.177204 5.909576 1.671971 18 H 4.806425 3.155318 5.122148 5.874039 2.018417 19 H 4.030441 5.543839 5.892492 4.715371 3.625609 16 17 18 19 16 O 0.000000 17 S 1.458722 0.000000 18 H 4.326703 3.388022 0.000000 19 H 2.964100 2.440805 4.402647 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): 1.9720939 0.7881598 0.6593753 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 344.5166301432 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\JMOL\DIEL_ALDER\ENDO2\TS_IRC_PM6_J.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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested 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) = -0.772089782824E-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=6.14D-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 6 0.000014294 -0.000083732 -0.000065931 2 6 0.000020409 -0.000043092 -0.000045495 3 6 -0.000026787 -0.000000630 -0.000070481 4 6 -0.000134405 0.000024563 -0.000184854 5 1 0.000003333 0.000005365 0.000004446 6 1 0.000004858 -0.000022294 -0.000015799 7 6 0.000042427 0.000026504 0.000033415 8 6 0.000027754 -0.000038280 -0.000018092 9 1 -0.000058538 -0.000153914 0.000127436 10 6 0.000034267 0.000034299 0.000064116 11 6 0.000059162 0.000034415 0.000099044 12 1 0.000001879 -0.000005787 -0.000002738 13 1 -0.000000990 0.000004987 0.000011013 14 1 -0.000002590 0.000013909 0.000014354 15 8 0.000216983 0.000118043 0.000249354 16 8 -0.000108855 0.000198440 -0.000022748 17 16 -0.000074102 -0.000019895 0.000052236 18 1 -0.000021105 -0.000099248 -0.000211249 19 1 0.000002005 0.000006347 -0.000018027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249354 RMS 0.000082206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300933963 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 12.21554 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 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 -0.07180 -12.21554 2 -0.07176 -11.94980 3 -0.07172 -11.68405 4 -0.07167 -11.41831 5 -0.07161 -11.15257 6 -0.07155 -10.88683 7 -0.07147 -10.62109 8 -0.07138 -10.35533 9 -0.07127 -10.08958 10 -0.07115 -9.82382 11 -0.07101 -9.55806 12 -0.07085 -9.29230 13 -0.07067 -9.02654 14 -0.07047 -8.76079 15 -0.07024 -8.49505 16 -0.06999 -8.22932 17 -0.06971 -7.96360 18 -0.06941 -7.69789 19 -0.06907 -7.43220 20 -0.06869 -7.16653 21 -0.06828 -6.90089 22 -0.06783 -6.63527 23 -0.06732 -6.36967 24 -0.06676 -6.10409 25 -0.06613 -5.83853 26 -0.06542 -5.57299 27 -0.06461 -5.30751 28 -0.06369 -5.04220 29 -0.06262 -4.77726 30 -0.06131 -4.51271 31 -0.05962 -4.24820 32 -0.05741 -3.98387 33 -0.05444 -3.71933 34 -0.05053 -3.45414 35 -0.04571 -3.18859 36 -0.04015 -2.92291 37 -0.03412 -2.65718 38 -0.02792 -2.39144 39 -0.02185 -2.12570 40 -0.01621 -1.85995 41 -0.01126 -1.59421 42 -0.00721 -1.32847 43 -0.00415 -1.06274 44 -0.00206 -0.79703 45 -0.00080 -0.53135 46 -0.00017 -0.26571 47 0.00000 0.00000 48 -0.00013 0.26571 49 -0.00044 0.53139 50 -0.00087 0.79710 51 -0.00135 1.06282 52 -0.00185 1.32855 53 -0.00235 1.59428 54 -0.00282 1.86001 55 -0.00327 2.12575 56 -0.00369 2.39148 57 -0.00407 2.65722 58 -0.00442 2.92295 59 -0.00474 3.18869 60 -0.00503 3.45442 61 -0.00529 3.72016 62 -0.00553 3.98589 63 -0.00574 4.25162 64 -0.00594 4.51736 65 -0.00611 4.78309 66 -0.00627 5.04883 67 -0.00642 5.31456 68 -0.00655 5.58030 69 -0.00667 5.84603 70 -0.00679 6.11176 71 -0.00689 6.37750 72 -0.00698 6.64323 73 -0.00706 6.90895 74 -0.00714 7.17467 75 -0.00721 7.44037 76 -0.00727 7.70607 77 -0.00733 7.97175 78 -0.00739 8.23742 79 -0.00744 8.50307 80 -0.00748 8.76871 81 -0.00753 9.03433 82 -0.00757 9.29996 83 -0.00761 9.56559 84 -0.00765 9.83123 -------------------------------------------------------------------------- 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 6 0 -0.788629 -0.801557 1.202585 2 6 0 0.535774 -0.459104 0.623736 3 6 0 0.728668 0.800392 0.024897 4 6 0 -0.356921 1.836364 0.001550 5 1 0 1.436297 -2.370619 1.088214 6 1 0 -0.961684 -0.269587 2.156690 7 6 0 1.585975 -1.391709 0.636565 8 6 0 1.969107 1.108863 -0.554146 9 1 0 -0.286158 2.494414 -0.890364 10 6 0 3.010630 0.180450 -0.530813 11 6 0 2.817613 -1.071334 0.064949 12 1 0 2.121129 2.077346 -1.029589 13 1 0 3.970004 0.426845 -0.981887 14 1 0 3.628204 -1.798607 0.076985 15 8 0 -1.700599 1.336237 -0.043854 16 8 0 -1.807767 -0.980069 -1.247529 17 16 0 -2.085171 -0.290098 0.007404 18 1 0 -0.329153 2.459409 0.921354 19 1 0 -0.889995 -1.878353 1.423924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485390 0.000000 3 C 2.501075 1.407887 0.000000 4 C 2.930441 2.540313 1.500762 0.000000 5 H 2.724947 2.163463 3.418580 4.700551 0.000000 6 H 1.106009 2.151336 2.923472 3.073336 3.362483 7 C 2.511454 1.404578 2.431957 3.820804 1.088419 8 C 3.786940 2.429068 1.403258 2.499692 3.884331 9 H 3.936539 3.419260 2.176531 1.110652 5.527221 10 C 4.289916 2.804805 2.429093 3.790233 3.407012 11 C 3.791039 2.427728 2.805112 4.305392 2.154819 12 H 4.662336 3.417662 2.163678 2.694819 4.973779 13 H 5.378242 3.893183 3.414588 4.655768 4.304741 14 H 4.665779 3.414137 3.894203 5.394435 2.480773 15 O 2.637321 2.944535 2.488613 1.434454 4.986229 16 O 2.659618 3.043882 3.350016 3.405502 4.232409 17 S 1.836047 2.697735 3.017807 2.740205 4.230538 18 H 3.305164 3.058495 2.162166 1.111304 5.145273 19 H 1.103973 2.165037 3.428268 4.013283 2.401387 6 7 8 9 10 6 H 0.000000 7 C 3.171830 0.000000 8 C 4.223540 2.795969 0.000000 9 H 4.169002 4.575843 2.668148 0.000000 10 C 4.817104 2.421590 1.395445 4.043825 0.000000 11 C 4.393321 1.395105 2.420021 4.822923 1.399697 12 H 5.016393 3.885460 1.089549 2.447112 2.153649 13 H 5.887040 3.407363 2.156781 4.732667 1.088383 14 H 5.265942 2.156246 3.406510 5.889654 2.160436 15 O 2.822598 4.325069 3.711986 2.014596 4.875311 16 O 3.579015 3.903427 4.371406 3.809842 5.007738 17 S 2.425299 3.884160 4.325459 3.434522 5.145705 18 H 3.061629 4.310444 3.046814 1.812566 4.296114 19 H 1.769241 2.643328 4.583741 4.984139 4.824370 11 12 13 14 15 11 C 0.000000 12 H 3.405480 0.000000 13 H 2.160651 2.478865 0.000000 14 H 1.089095 4.303347 2.488107 0.000000 15 O 5.120789 4.015784 5.819162 6.183687 0.000000 16 O 4.808854 4.983122 5.952530 5.654567 2.612583 17 S 4.964970 4.936912 6.177204 5.909576 1.671971 18 H 4.806425 3.155318 5.122148 5.874039 2.018417 19 H 4.030441 5.543839 5.892492 4.715371 3.625609 16 17 18 19 16 O 0.000000 17 S 1.458722 0.000000 18 H 4.326703 3.388022 0.000000 19 H 2.964100 2.440805 4.402647 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): 1.9720939 0.7881598 0.6593753 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.23713 0.08122 0.03029 0.44594 -0.06248 2 1PX -0.02187 0.08527 -0.00479 0.09527 -0.03184 3 1PY 0.04039 0.02000 0.04363 0.00620 -0.02035 4 1PZ -0.08984 -0.00380 0.00682 -0.01736 0.00950 5 2 C 1S 0.19458 0.34956 -0.04125 0.38891 -0.09619 6 1PX -0.05540 0.10340 -0.08197 -0.09344 0.07889 7 1PY 0.02034 0.04172 0.05776 -0.09864 -0.15024 8 1PZ -0.01210 -0.04633 0.00796 0.07634 0.03022 9 3 C 1S 0.15491 0.37769 0.06916 -0.05804 -0.39549 10 1PX -0.04459 0.07369 -0.13287 -0.09564 0.02477 11 1PY -0.03383 -0.06361 0.07535 -0.15187 -0.09056 12 1PZ 0.01658 0.00541 0.00905 0.10194 0.01421 13 4 C 1S 0.13840 0.17023 0.36039 -0.16165 -0.27354 14 1PX -0.03799 0.04334 -0.15346 0.02030 -0.20545 15 1PY -0.07528 -0.04909 -0.07466 -0.01614 0.00836 16 1PZ 0.00181 0.00417 0.00363 0.03122 -0.00253 17 5 H 1S 0.02611 0.09301 -0.05304 0.10821 0.10442 18 6 H 1S 0.08259 0.03725 0.02934 0.18717 -0.02675 19 7 C 1S 0.07680 0.32294 -0.16513 0.21084 0.25499 20 1PX -0.03054 0.01049 -0.03571 -0.14388 0.12074 21 1PY 0.03146 0.11502 -0.03526 0.02201 -0.01050 22 1PZ -0.00608 -0.04950 0.02772 0.04291 -0.03877 23 8 C 1S 0.05697 0.34203 -0.09841 -0.30887 -0.19515 24 1PX -0.02531 -0.03237 -0.05441 -0.04056 0.15973 25 1PY -0.01888 -0.10502 0.06086 0.02747 -0.06432 26 1PZ 0.01473 0.05810 -0.00826 0.00287 -0.03394 27 9 H 1S 0.04193 0.06477 0.13037 -0.08934 -0.12504 28 10 C 1S 0.03573 0.31781 -0.18348 -0.29507 0.18298 29 1PX -0.02059 -0.11236 0.03926 0.04788 0.03688 30 1PY -0.00293 -0.02366 0.02873 -0.03853 -0.13772 31 1PZ 0.00814 0.05064 -0.02656 -0.00091 0.04436 32 11 C 1S 0.03879 0.31539 -0.19849 -0.10293 0.37635 33 1PX -0.02134 -0.09269 0.03951 -0.06189 -0.03182 34 1PY 0.01149 0.08180 -0.03931 -0.08957 0.00573 35 1PZ 0.00213 -0.00059 0.00234 0.05966 0.00923 36 12 H 1S 0.01624 0.10327 -0.01907 -0.13359 -0.10110 37 13 H 1S 0.00741 0.09044 -0.05954 -0.11855 0.07470 38 14 H 1S 0.00834 0.08982 -0.06508 -0.03931 0.15807 39 15 O 1S 0.28674 0.04789 0.62553 -0.17032 0.43314 40 1PX 0.06140 0.06139 0.19134 -0.05801 -0.06423 41 1PY -0.13289 0.03518 -0.00430 -0.04146 -0.09514 42 1PZ -0.00465 0.01363 0.02667 0.02856 0.00329 43 16 O 1S 0.47865 -0.25615 -0.33197 -0.23449 -0.09930 44 1PX -0.02470 0.02605 0.03390 0.03124 0.00104 45 1PY 0.13732 -0.05518 -0.03717 -0.04221 0.01287 46 1PZ 0.23809 -0.09990 -0.10911 -0.03465 -0.01947 47 17 S 1S 0.57343 -0.16796 -0.05309 0.02659 0.08318 48 1PX 0.17811 -0.00334 0.03738 0.06846 -0.00457 49 1PY -0.04081 0.06077 0.21290 -0.01444 0.14859 50 1PZ -0.17081 0.11507 0.13640 0.17168 0.01650 51 1D 0 0.03148 -0.02015 -0.03384 -0.01362 -0.01808 52 1D+1 -0.00418 0.00894 0.01180 0.02263 0.00029 53 1D-1 0.04285 -0.02347 -0.02895 -0.02432 -0.00708 54 1D+2 -0.02095 0.01054 -0.00468 0.01395 -0.02258 55 1D-2 -0.00379 0.00557 0.01984 -0.00568 0.01003 56 18 H 1S 0.04504 0.06658 0.13794 -0.06159 -0.12117 57 19 H 1S 0.08334 0.02787 -0.00767 0.19464 -0.01522 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 1 1 C 1S -0.26096 0.32738 -0.12668 0.09283 0.24588 2 1PX 0.08791 -0.08184 -0.17444 -0.13348 -0.02717 3 1PY -0.02988 -0.02854 0.09741 -0.11361 -0.04398 4 1PZ 0.00160 0.05136 -0.07452 0.05612 0.21177 5 2 C 1S 0.07489 -0.19303 -0.16120 -0.25310 -0.12622 6 1PX 0.14836 -0.19330 0.01113 0.06916 -0.10885 7 1PY -0.05415 -0.04811 0.18737 -0.25485 0.13883 8 1PZ -0.02278 0.09189 -0.10118 0.07347 0.02506 9 3 C 1S 0.02668 -0.18255 0.23770 -0.13988 0.16362 10 1PX -0.12728 -0.16254 -0.06085 0.15995 0.15276 11 1PY 0.02525 0.15966 0.07774 0.26311 0.03054 12 1PZ 0.04090 0.00339 -0.00769 -0.17043 -0.06403 13 4 C 1S 0.29790 0.32566 0.02520 0.07284 -0.19853 14 1PX -0.03303 -0.00854 0.23618 0.04045 -0.02116 15 1PY 0.03822 0.09535 -0.08015 0.11654 -0.11079 16 1PZ -0.00155 0.01815 0.01337 -0.05733 -0.02423 17 5 H 1S 0.15214 -0.02694 -0.04105 0.24964 -0.07715 18 6 H 1S -0.13011 0.17204 -0.05209 0.05156 0.21435 19 7 C 1S 0.34551 -0.12297 -0.03926 0.32048 -0.14930 20 1PX 0.05177 0.12862 0.23011 0.05225 0.21359 21 1PY -0.00648 -0.07607 -0.02738 -0.17840 -0.03572 22 1PZ -0.01320 -0.01400 -0.07498 0.05399 -0.04765 23 8 C 1S -0.30932 -0.13755 -0.13249 0.31339 0.11180 24 1PX -0.11701 0.12437 -0.21208 -0.03233 -0.23265 25 1PY 0.03976 0.00844 0.02350 0.17267 0.04696 26 1PZ 0.02534 -0.04559 0.06703 -0.06195 0.06512 27 9 H 1S 0.13760 0.16293 -0.01149 0.10597 -0.12046 28 10 C 1S -0.28324 0.24965 -0.17780 -0.18813 -0.20468 29 1PX 0.03735 0.11633 0.01660 -0.11796 -0.08965 30 1PY -0.14219 -0.12675 -0.19008 0.17602 -0.11967 31 1PZ 0.04678 0.01295 0.07433 -0.03313 0.08381 32 11 C 1S 0.16989 0.27188 0.26244 -0.05532 0.20893 33 1PX -0.10912 0.13980 0.02247 -0.16693 0.06755 34 1PY -0.13582 0.04413 -0.09946 -0.18343 -0.12428 35 1PZ 0.09665 -0.06785 0.03307 0.13557 0.03316 36 12 H 1S -0.13454 -0.03366 -0.08266 0.24651 0.03863 37 13 H 1S -0.13803 0.15176 -0.11405 -0.11384 -0.18172 38 14 H 1S 0.08225 0.16479 0.16596 -0.02447 0.17948 39 15 O 1S -0.03996 -0.24067 -0.19236 -0.00988 0.20683 40 1PX 0.16037 0.17612 -0.12312 -0.03771 -0.05442 41 1PY 0.19216 0.15323 -0.28177 -0.01929 0.09797 42 1PZ -0.02546 0.02882 0.01966 -0.00859 -0.00239 43 16 O 1S 0.29132 -0.02801 -0.32223 -0.11932 0.30769 44 1PX -0.02078 0.01592 -0.00222 -0.01158 0.02595 45 1PY 0.00188 -0.03833 0.06185 0.00847 -0.10211 46 1PZ 0.00094 0.02446 0.07081 0.04527 -0.15466 47 17 S 1S -0.22251 0.00795 0.35015 0.15177 -0.29712 48 1PX -0.06218 0.06322 0.02735 -0.00555 -0.00024 49 1PY -0.09869 -0.16105 0.11751 -0.01261 -0.02509 50 1PZ -0.16626 0.10983 0.08937 0.06272 0.01735 51 1D 0 0.02256 0.01727 -0.01992 0.00019 0.00751 52 1D+1 -0.02208 0.01702 0.00886 0.00683 0.00717 53 1D-1 0.02554 -0.00729 -0.01549 -0.00968 -0.00134 54 1D+2 0.00961 0.03013 -0.01370 -0.00517 -0.00361 55 1D-2 -0.00219 -0.01244 0.01014 -0.00452 -0.00559 56 18 H 1S 0.13886 0.18010 -0.00249 0.04491 -0.14359 57 19 H 1S -0.10166 0.17164 -0.11247 0.12374 0.16663 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 1 1 C 1S -0.02795 -0.04666 -0.00635 -0.02162 -0.05163 2 1PX 0.26138 -0.00892 -0.11760 0.20127 -0.14009 3 1PY 0.06457 0.12842 0.23867 0.13211 -0.24867 4 1PZ 0.01765 -0.25635 0.17818 -0.10027 -0.03641 5 2 C 1S 0.07894 0.03201 -0.09507 0.20780 -0.04336 6 1PX -0.16517 -0.17449 0.05136 -0.06455 0.13327 7 1PY -0.04991 0.14669 0.18280 -0.01062 0.01025 8 1PZ 0.12001 -0.11036 0.06287 0.10754 -0.05041 9 3 C 1S 0.06494 0.00212 -0.01750 -0.16379 0.19068 10 1PX -0.19419 -0.12406 -0.07673 0.14844 0.15489 11 1PY 0.16766 -0.17220 -0.00202 -0.07855 0.03247 12 1PZ 0.02230 0.00946 0.22811 0.12783 0.03727 13 4 C 1S 0.00888 -0.10825 0.03837 -0.00488 -0.06933 14 1PX 0.26118 -0.24172 0.04049 -0.05685 -0.02110 15 1PY -0.11743 -0.25736 -0.01507 0.35227 -0.03230 16 1PZ -0.01000 0.00008 0.43389 0.21738 0.30114 17 5 H 1S 0.18726 0.08270 0.06589 -0.20304 0.19396 18 6 H 1S -0.01102 -0.12651 0.18944 -0.04478 -0.10857 19 7 C 1S 0.05145 0.00927 0.09743 -0.13778 0.03221 20 1PX -0.08264 0.14526 0.18286 -0.01205 -0.18016 21 1PY -0.21001 -0.17427 -0.04868 0.19350 -0.18135 22 1PZ 0.13203 -0.02876 0.02867 -0.03250 0.14134 23 8 C 1S -0.00091 0.12164 -0.00716 0.13431 -0.03483 24 1PX 0.03182 0.13544 0.21620 0.03808 -0.20461 25 1PY 0.22848 0.10701 -0.06943 0.25057 -0.01403 26 1PZ -0.09976 -0.14278 0.04391 -0.04804 0.13447 27 9 H 1S -0.01756 -0.16275 -0.21598 0.02946 -0.21918 28 10 C 1S 0.07062 -0.06366 0.04037 -0.15704 0.04721 29 1PX 0.28460 0.00586 -0.08846 -0.03079 0.26525 30 1PY 0.05024 0.18559 0.18913 -0.02191 -0.03126 31 1PZ -0.11902 -0.10633 -0.00151 0.05847 -0.05523 32 11 C 1S 0.01634 0.04394 -0.06564 0.14794 -0.07911 33 1PX 0.21713 0.02437 -0.20412 0.17373 0.23714 34 1PY -0.14961 -0.27221 -0.02031 -0.12703 -0.04753 35 1PZ -0.00913 0.07942 0.12246 0.02132 -0.05594 36 12 H 1S 0.16148 0.17346 -0.04336 0.24554 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0.25523 0.25906 0.12183 57 19 H 1S -0.06035 -0.13212 -0.12064 -0.12921 0.15154 16 17 18 19 20 O O O O O Eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 1 1 C 1S 0.00331 -0.02844 -0.03146 -0.02642 -0.03324 2 1PX -0.02005 -0.28260 0.20111 -0.06246 -0.12305 3 1PY 0.17256 0.04880 -0.00296 0.51318 -0.22173 4 1PZ 0.38547 0.17008 0.19797 0.01924 0.15656 5 2 C 1S 0.01013 0.03913 -0.03104 -0.00256 0.02554 6 1PX 0.08874 0.34644 0.02432 0.03252 0.23532 7 1PY 0.26385 -0.03884 -0.13743 -0.08889 -0.02126 8 1PZ 0.06593 -0.07332 0.22946 0.09884 -0.09536 9 3 C 1S 0.07568 -0.01288 -0.02762 -0.04861 -0.04645 10 1PX 0.02011 -0.06820 -0.01345 0.26946 0.12790 11 1PY -0.15366 0.00168 0.23582 0.02090 -0.17721 12 1PZ 0.12114 -0.00144 0.03168 -0.11519 0.00009 13 4 C 1S -0.01551 -0.01926 -0.01655 -0.03427 0.05549 14 1PX -0.05975 -0.02550 -0.08375 -0.14660 -0.15599 15 1PY 0.07303 -0.10773 -0.33981 0.10720 0.08035 16 1PZ -0.19417 -0.06300 0.18805 -0.11554 0.06165 17 5 H 1S 0.07689 -0.23015 -0.02475 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39 40 V V V V V Eigenvalues -- 0.11516 0.12388 0.13862 0.16081 0.16983 1 1 C 1S 0.03979 0.16930 -0.12977 -0.11919 -0.02826 2 1PX 0.02514 0.32157 -0.32799 -0.16099 -0.14673 3 1PY 0.05237 0.09451 -0.12860 0.05585 -0.22421 4 1PZ -0.04021 -0.20374 0.19124 0.16480 -0.01645 5 2 C 1S 0.02504 -0.13261 0.21915 0.34416 0.32293 6 1PX 0.07405 0.40102 -0.24890 -0.20761 0.07975 7 1PY 0.16931 0.01576 -0.25649 0.35321 -0.20224 8 1PZ 0.00821 -0.12094 0.19223 -0.12144 0.07132 9 3 C 1S 0.07225 -0.14377 -0.15904 -0.33734 0.24739 10 1PX -0.04718 0.37367 0.13711 0.29457 0.07820 11 1PY 0.13430 -0.21910 -0.33026 0.25291 0.20328 12 1PZ -0.20124 -0.05366 0.06665 -0.17127 -0.10661 13 4 C 1S -0.25057 0.21588 0.09884 0.18254 -0.04364 14 1PX 0.42461 0.28103 0.39734 0.04845 -0.16426 15 1PY 0.38724 -0.31897 -0.16342 -0.16526 0.11595 16 1PZ -0.00471 -0.00984 0.02277 -0.05781 -0.07948 17 5 H 1S 0.04120 0.04270 -0.10229 0.20251 -0.05511 18 6 H 1S -0.03993 0.07561 -0.06552 -0.13042 0.15014 19 7 C 1S 0.01862 -0.03380 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0.17444 0.17879 0.18103 0.18814 0.19308 1 1 C 1S 0.01800 0.05963 -0.02746 0.03830 0.01109 2 1PX -0.01641 -0.03651 0.03783 -0.01955 0.00016 3 1PY -0.14820 0.05353 -0.31137 0.34036 0.01330 4 1PZ -0.04301 0.13282 -0.20180 0.15771 -0.00037 5 2 C 1S -0.03771 -0.31440 -0.00973 0.11967 0.06423 6 1PX 0.02644 -0.29912 0.01349 0.19066 0.07438 7 1PY -0.19509 -0.06705 0.11245 -0.26577 -0.01275 8 1PZ 0.09548 0.11375 -0.00580 -0.02027 0.00755 9 3 C 1S -0.03085 0.35859 0.06845 0.16812 0.08473 10 1PX -0.07607 0.23694 0.22560 0.12628 0.11474 11 1PY -0.24119 -0.15541 0.04381 -0.00230 0.03098 12 1PZ 0.11112 -0.00733 -0.09110 0.00110 -0.14904 13 4 C 1S -0.00966 -0.08259 0.01330 -0.05862 0.12769 14 1PX 0.09905 -0.01863 -0.00014 -0.05973 -0.04447 15 1PY -0.06027 -0.07363 -0.07088 -0.05932 0.08041 16 1PZ 0.05204 -0.02518 -0.15561 -0.13636 0.58684 17 5 H 1S 0.11344 -0.00245 0.00604 -0.08056 0.00571 18 6 H 1S 0.10755 -0.19900 0.37159 -0.33466 -0.01205 19 7 C 1S -0.01674 0.14673 -0.20244 -0.23712 -0.14847 20 1PX 0.20019 -0.23354 -0.31487 0.06213 -0.07676 21 1PY 0.01384 0.17331 -0.07644 -0.24762 -0.09081 22 1PZ -0.08458 0.01755 0.12886 0.10442 0.05752 23 8 C 1S -0.04992 -0.06649 -0.23470 -0.28591 -0.10076 24 1PX -0.31049 0.37412 0.06874 -0.05149 0.11195 25 1PY 0.20609 -0.04640 0.16360 0.21283 0.09132 26 1PZ 0.02943 -0.11833 -0.09679 -0.08565 -0.04540 27 9 H 1S 0.08719 0.09333 -0.10947 -0.03979 0.33643 28 10 C 1S -0.07486 -0.20599 0.06891 0.17831 0.01069 29 1PX -0.14052 0.23836 -0.16319 -0.20626 -0.01744 30 1PY 0.50547 0.09290 0.05453 0.15846 0.04241 31 1PZ -0.16581 -0.12071 0.03558 0.01059 -0.02288 32 11 C 1S 0.11565 0.17200 0.14349 0.09578 0.12714 33 1PX 0.12796 -0.04198 -0.35041 -0.12738 -0.11880 34 1PY 0.40684 0.19134 -0.03364 -0.03661 -0.01008 35 1PZ -0.21371 -0.06973 0.14344 0.05260 0.04906 36 12 H 1S -0.10695 -0.01062 -0.00646 0.01328 -0.04254 37 13 H 1S 0.00145 -0.13507 0.10052 0.00609 -0.01171 38 14 H 1S 0.09907 0.02881 0.13400 -0.00631 -0.02215 39 15 O 1S 0.01253 -0.00272 -0.00979 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0.21653 1 1 C 1S -0.07115 -0.22260 0.06809 -0.37921 -0.20127 2 1PX 0.03815 -0.00016 -0.01386 -0.10444 0.06125 3 1PY 0.10883 0.07162 -0.04744 0.15321 -0.03510 4 1PZ -0.08909 -0.13543 0.07073 -0.20758 -0.10704 5 2 C 1S -0.01564 0.08715 0.11572 0.03623 -0.01531 6 1PX 0.12861 0.04146 0.07431 -0.14130 -0.06400 7 1PY -0.11123 0.00588 -0.06222 -0.11601 0.01919 8 1PZ 0.00058 -0.00352 -0.01347 0.12756 0.02130 9 3 C 1S -0.00616 -0.05364 0.03428 0.09034 -0.02622 10 1PX -0.15354 -0.08093 -0.03008 0.08977 -0.01022 11 1PY -0.06436 0.09523 0.15437 -0.04562 -0.02918 12 1PZ 0.09061 -0.01288 -0.05110 -0.02643 0.00339 13 4 C 1S 0.18334 -0.39832 -0.13145 0.09527 -0.07839 14 1PX 0.01077 -0.02515 -0.06265 0.01171 0.07048 15 1PY 0.21196 -0.27494 -0.02618 0.06981 -0.04797 16 1PZ -0.12900 0.09868 0.02025 -0.00417 0.03806 17 5 H 1S 0.06645 0.01978 0.45600 0.05036 -0.03197 18 6 H 1S 0.07398 0.20724 -0.07536 0.30531 0.21629 19 7 C 1S -0.24457 -0.10043 -0.30435 0.00452 0.04739 20 1PX -0.13663 -0.04190 0.12515 0.08490 -0.01099 21 1PY -0.08412 -0.04053 0.19561 0.05007 0.01319 22 1PZ 0.08830 0.02959 -0.11699 -0.05866 -0.00314 23 8 C 1S 0.29217 0.15742 -0.15961 -0.23371 0.04026 24 1PX 0.07022 0.02962 0.09196 0.00201 -0.01532 25 1PY -0.08299 0.01191 -0.32626 -0.15284 0.01298 26 1PZ 0.00149 -0.01484 0.10851 0.07111 0.00380 27 9 H 1S -0.31837 0.48504 0.10363 -0.11042 0.08987 28 10 C 1S -0.37746 -0.08380 -0.25368 0.06211 0.04703 29 1PX 0.09331 0.05920 -0.07574 0.04715 0.06176 30 1PY 0.04479 -0.00659 -0.03947 0.07622 -0.00810 31 1PZ -0.04409 -0.01714 0.04588 -0.05186 -0.02041 32 11 C 1S 0.41158 0.18197 -0.00681 -0.08358 -0.04467 33 1PX -0.07029 0.01826 -0.04533 -0.00904 -0.02294 34 1PY 0.06374 -0.05770 0.08008 0.08617 0.01616 35 1PZ -0.00882 0.01623 -0.02025 -0.02935 0.00236 36 12 H 1S -0.15761 -0.16070 0.39623 0.32236 -0.03728 37 13 H 1S 0.20170 0.01731 0.27161 -0.12678 -0.08764 38 14 H 1S -0.23729 -0.19223 0.07259 0.12106 0.05776 39 15 O 1S 0.00430 0.00128 -0.00469 -0.00625 -0.00158 40 1PX -0.00110 0.02003 0.01220 -0.00840 0.06372 41 1PY -0.00294 0.00903 -0.00992 0.03621 0.08513 42 1PZ 0.00407 -0.00535 0.00191 -0.01395 -0.04471 43 16 O 1S -0.00178 0.00141 -0.00013 -0.00338 -0.00927 44 1PX 0.01520 -0.04790 0.03301 -0.05441 0.17305 45 1PY 0.02271 -0.02576 -0.01462 0.03533 0.02601 46 1PZ -0.01486 0.00905 0.01311 -0.04109 -0.03488 47 17 S 1S -0.00146 -0.00711 0.00574 -0.00842 0.05090 48 1PX -0.01087 0.02760 -0.01459 0.03692 -0.05558 49 1PY -0.01337 0.00972 0.00519 -0.00049 0.01655 50 1PZ 0.00098 0.00534 -0.00315 0.00128 0.02443 51 1D 0 -0.06092 0.01184 0.11647 -0.24013 0.19161 52 1D+1 0.03392 -0.15110 0.14513 -0.27141 0.70521 53 1D-1 0.06873 -0.02880 -0.04585 0.12890 0.24929 54 1D+2 -0.07331 0.21980 -0.03387 -0.03687 -0.40073 55 1D-2 0.04683 -0.01331 -0.01149 0.07519 0.12475 56 18 H 1S -0.12016 0.30497 0.07897 -0.09308 0.03543 57 19 H 1S 0.15214 0.23363 -0.11134 0.39154 0.11768 51 52 53 54 55 V V V V V Eigenvalues -- 0.22071 0.22261 0.22379 0.22715 0.23756 1 1 C 1S -0.05886 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0.05292 0.25094 -0.30345 -0.00623 22 1PZ -0.01917 -0.00561 -0.10007 0.14903 -0.00028 23 8 C 1S 0.22559 0.06575 0.15256 0.05492 -0.00936 24 1PX 0.19902 -0.05012 -0.05177 -0.06533 -0.00040 25 1PY 0.10825 -0.02953 0.13281 -0.27654 -0.00190 26 1PZ -0.11991 0.02677 -0.03876 0.14145 0.00086 27 9 H 1S 0.02436 -0.11762 0.02659 0.06181 -0.01382 28 10 C 1S -0.19521 0.16063 0.25543 -0.04508 0.00170 29 1PX -0.02170 0.24525 0.19600 0.32608 -0.00115 30 1PY -0.22339 0.01138 -0.08329 0.11876 0.00453 31 1PZ 0.10389 -0.09287 -0.03650 -0.16656 -0.00140 32 11 C 1S -0.35161 -0.01887 -0.05807 0.08425 0.00508 33 1PX -0.23886 -0.17104 -0.15279 -0.25337 -0.00101 34 1PY 0.26010 0.01128 -0.14843 0.24921 -0.00024 35 1PZ -0.02124 0.05551 0.11647 -0.01455 0.00151 36 12 H 1S -0.30270 0.00164 -0.20304 0.21461 0.00854 37 13 H 1S 0.22993 -0.32951 -0.31477 -0.28728 -0.00164 38 14 H 1S 0.53579 0.12696 0.04835 0.23622 -0.00280 39 15 O 1S -0.00092 0.01029 -0.00084 -0.00089 -0.01490 40 1PX 0.00064 -0.06914 0.03701 0.02165 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0.08052 -0.04040 5 2 C 1S 0.02540 -0.00539 6 1PX -0.04911 0.01168 7 1PY -0.01154 0.00330 8 1PZ 0.01769 0.00112 9 3 C 1S 0.03461 0.00616 10 1PX 0.02840 -0.00160 11 1PY 0.01537 0.00443 12 1PZ -0.01127 -0.00075 13 4 C 1S 0.09816 0.02961 14 1PX -0.10763 -0.04229 15 1PY 0.03027 0.00569 16 1PZ 0.00912 0.00492 17 5 H 1S 0.00106 0.00014 18 6 H 1S 0.02565 -0.00701 19 7 C 1S 0.01304 -0.00111 20 1PX 0.01706 -0.00188 21 1PY 0.00972 -0.00162 22 1PZ -0.01008 0.00041 23 8 C 1S -0.02761 -0.00123 24 1PX 0.02127 0.00133 25 1PY 0.00772 0.00083 26 1PZ -0.01208 -0.00080 27 9 H 1S -0.04872 -0.00833 28 10 C 1S -0.00400 0.00023 29 1PX -0.02342 -0.00019 30 1PY -0.00393 0.00016 31 1PZ 0.01042 0.00004 32 11 C 1S -0.01455 0.00103 33 1PX 0.01618 -0.00080 34 1PY -0.00032 -0.00041 35 1PZ -0.00541 0.00064 36 12 H 1S 0.00888 0.00063 37 13 H 1S 0.02135 -0.00008 38 14 H 1S -0.00025 -0.00034 39 15 O 1S 0.01905 0.01861 40 1PX -0.10220 -0.03276 41 1PY -0.17705 -0.09679 42 1PZ -0.03741 -0.01414 43 16 O 1S 0.00099 -0.13251 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0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 36 37 38 39 40 36 12 H 1S 0.85289 37 13 H 1S 0.00000 0.85009 38 14 H 1S 0.00000 0.00000 0.85443 39 15 O 1S 0.00000 0.00000 0.00000 1.86245 40 1PX 0.00000 0.00000 0.00000 0.00000 1.36490 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1PY 1.45078 42 1PZ 0.00000 1.90773 43 16 O 1S 0.00000 0.00000 1.88394 44 1PX 0.00000 0.00000 0.00000 1.77121 45 1PY 0.00000 0.00000 0.00000 0.00000 1.58530 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1PZ 1.43471 47 17 S 1S 0.00000 1.83438 48 1PX 0.00000 0.00000 1.07169 49 1PY 0.00000 0.00000 0.00000 0.72568 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.78287 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 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 1D 0 0.08597 52 1D+1 0.00000 0.08729 53 1D-1 0.00000 0.00000 0.08841 54 1D+2 0.00000 0.00000 0.00000 0.07285 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.02810 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 0.86076 57 19 H 1S 0.00000 0.81078 Gross orbital populations: 1 1 1 C 1S 1.13317 2 1PX 1.11205 3 1PY 1.20082 4 1PZ 1.16303 5 2 C 1S 1.07875 6 1PX 0.92004 7 1PY 0.95022 8 1PZ 0.95049 9 3 C 1S 1.10108 10 1PX 0.98623 11 1PY 0.99312 12 1PZ 1.03090 13 4 C 1S 1.09685 14 1PX 0.79354 15 1PY 0.98821 16 1PZ 1.13238 17 5 H 1S 0.84620 18 6 H 1S 0.80712 19 7 C 1S 1.10822 20 1PX 0.98761 21 1PY 1.05919 22 1PZ 1.03923 23 8 C 1S 1.10515 24 1PX 0.97164 25 1PY 1.04994 26 1PZ 0.99846 27 9 H 1S 0.85355 28 10 C 1S 1.10479 29 1PX 1.04940 30 1PY 0.98685 31 1PZ 1.02341 32 11 C 1S 1.10528 33 1PX 1.01959 34 1PY 1.01175 35 1PZ 0.97453 36 12 H 1S 0.85289 37 13 H 1S 0.85009 38 14 H 1S 0.85443 39 15 O 1S 1.86245 40 1PX 1.36490 41 1PY 1.45078 42 1PZ 1.90773 43 16 O 1S 1.88394 44 1PX 1.77121 45 1PY 1.58530 46 1PZ 1.43471 47 17 S 1S 1.83438 48 1PX 1.07169 49 1PY 0.72568 50 1PZ 0.78287 51 1D 0 0.08597 52 1D+1 0.08729 53 1D-1 0.08841 54 1D+2 0.07285 55 1D-2 0.02810 56 18 H 1S 0.86076 57 19 H 1S 0.81078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.609073 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.899500 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.010967 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846205 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807119 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.194253 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125198 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853551 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164447 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.111151 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850090 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.585866 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.675153 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.777251 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860757 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.810779 Mulliken charges: 1 1 C -0.609073 2 C 0.100500 3 C -0.111325 4 C -0.010967 5 H 0.153795 6 H 0.192881 7 C -0.194253 8 C -0.125198 9 H 0.146449 10 C -0.164447 11 C -0.111151 12 H 0.147115 13 H 0.149910 14 H 0.145570 15 O -0.585866 16 O -0.675153 17 S 1.222749 18 H 0.139243 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.226970 2 C 0.100500 3 C -0.111325 4 C 0.274725 7 C -0.040458 8 C 0.021917 10 C -0.014537 11 C 0.034419 15 O -0.585866 16 O -0.675153 17 S 1.222749 APT charges: 1 1 C -0.609073 2 C 0.100500 3 C -0.111325 4 C -0.010967 5 H 0.153795 6 H 0.192881 7 C -0.194253 8 C -0.125198 9 H 0.146449 10 C -0.164447 11 C -0.111151 12 H 0.147115 13 H 0.149910 14 H 0.145570 15 O -0.585866 16 O -0.675153 17 S 1.222749 18 H 0.139243 19 H 0.189221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.226970 2 C 0.100500 3 C -0.111325 4 C 0.274725 7 C -0.040458 8 C 0.021917 10 C -0.014537 11 C 0.034419 15 O -0.585866 16 O -0.675153 17 S 1.222749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7462 Y= 0.9016 Z= 3.7643 Tot= 3.9420 N-N= 3.445166301432D+02 E-N=-6.173552655289D+02 KE=-3.445379031091D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160610 -0.946822 2 O -1.103384 -1.079033 3 O -1.066610 -0.930374 4 O -0.999372 -0.990453 5 O -0.981918 -0.939560 6 O -0.920227 -0.884581 7 O -0.864862 -0.843798 8 O -0.808203 -0.729557 9 O -0.784475 -0.773745 10 O -0.704609 -0.677336 11 O -0.649154 -0.585668 12 O -0.614000 -0.546834 13 O -0.605530 -0.563889 14 O -0.579895 -0.574312 15 O -0.567249 -0.527877 16 O -0.547351 -0.484169 17 O -0.528226 -0.507404 18 O -0.526361 -0.456189 19 O -0.514897 -0.487300 20 O -0.490340 -0.426837 21 O -0.477016 -0.449573 22 O -0.468104 -0.387542 23 O -0.447663 -0.433642 24 O -0.439972 -0.360068 25 O -0.406693 -0.299235 26 O -0.398219 -0.294311 27 O -0.359301 -0.384733 28 O -0.351571 -0.381441 29 O -0.323497 -0.280617 30 V 0.000631 -0.244962 31 V 0.004607 -0.274506 32 V 0.011890 -0.160592 33 V 0.030057 -0.154390 34 V 0.053171 -0.121435 35 V 0.090118 -0.236923 36 V 0.115163 -0.137757 37 V 0.123885 -0.211235 38 V 0.138620 -0.195342 39 V 0.160813 -0.229685 40 V 0.169831 -0.217472 41 V 0.174435 -0.173056 42 V 0.178790 -0.214514 43 V 0.181034 -0.221548 44 V 0.188141 -0.220745 45 V 0.193079 -0.243353 46 V 0.200373 -0.248419 47 V 0.202286 -0.261650 48 V 0.209570 -0.247694 49 V 0.211051 -0.232294 50 V 0.216525 -0.130287 51 V 0.220709 -0.229564 52 V 0.222612 -0.147368 53 V 0.223793 -0.208087 54 V 0.227153 -0.189567 55 V 0.237557 -0.121035 56 V 0.241777 -0.103812 57 V 0.274403 -0.031708 Total kinetic energy from orbitals=-3.445379031091D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.261 -2.017 97.430 -11.229 -8.923 52.369 This type of calculation cannot be archived. THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 5 minutes 36.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 25 20:15:35 2018.