Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8052. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3 \Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=200,calcall) pm6 geom=connectivity integral=g rid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=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=10,22=1,26=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=10,22=1,26=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 2.71875 -1.13958 -0.45114 C 1.56565 -1.55529 0.12465 C 2.13044 1.19739 -0.14347 C 3.01057 0.2716 -0.59299 H 3.45784 -1.84893 -0.824 H 1.33706 -2.61443 0.23616 H 2.32784 2.26489 -0.24814 H 3.94754 0.55298 -1.06832 O -1.45941 1.1865 -0.55392 S -1.984 -0.16858 -0.60367 O -3.25513 -0.65127 -0.16773 C 0.88543 0.81548 0.51376 C 0.58468 -0.60641 0.64636 C -0.04282 1.76573 0.85104 H 0.06668 2.80522 0.56462 H -0.86718 1.59273 1.53323 C -0.63151 -1.04436 1.10574 H -0.88953 -2.09557 1.12561 H -1.24712 -0.46877 1.78918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward 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 2.718753 -1.139578 -0.451143 2 6 0 1.565646 -1.555287 0.124650 3 6 0 2.130437 1.197385 -0.143467 4 6 0 3.010574 0.271603 -0.592988 5 1 0 3.457837 -1.848933 -0.824000 6 1 0 1.337059 -2.614433 0.236157 7 1 0 2.327840 2.264892 -0.248136 8 1 0 3.947543 0.552975 -1.068324 9 8 0 -1.459407 1.186497 -0.553924 10 16 0 -1.984000 -0.168582 -0.603672 11 8 0 -3.255128 -0.651268 -0.167729 12 6 0 0.885427 0.815483 0.513755 13 6 0 0.584680 -0.606410 0.646358 14 6 0 -0.042820 1.765726 0.851040 15 1 0 0.066681 2.805223 0.564620 16 1 0 -0.867177 1.592726 1.533229 17 6 0 -0.631507 -1.044361 1.105736 18 1 0 -0.889529 -2.095568 1.125611 19 1 0 -1.247122 -0.468773 1.789178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.429440 2.822779 0.000000 4 C 1.448003 2.437283 1.354172 0.000000 5 H 1.090161 2.136949 3.391927 2.179469 0.000000 6 H 2.134633 1.089255 3.911971 3.437635 2.491510 7 H 3.432847 3.913269 1.090640 2.135006 4.304889 8 H 2.180728 3.397262 2.138340 1.087670 2.463467 9 O 4.783117 4.138694 3.613250 4.562816 5.784986 10 S 4.804371 3.879870 4.359615 5.013945 5.699624 11 O 6.000502 4.913512 5.694069 6.347563 6.850474 12 C 2.848574 2.496928 1.458712 2.457018 3.937765 13 C 2.458260 1.461110 2.503371 2.862140 3.458446 14 C 4.214589 3.760842 2.456644 3.693350 5.303406 15 H 4.860732 4.631902 2.710280 4.052875 5.923628 16 H 4.925658 4.220510 3.457354 4.615530 6.008934 17 C 3.695562 2.459890 3.770181 4.228732 4.592815 18 H 4.052131 2.705866 4.644814 4.875232 4.770891 19 H 4.604040 3.444246 4.233096 4.934658 5.556094 6 7 8 9 10 6 H 0.000000 7 H 5.002399 0.000000 8 H 4.306828 2.495357 0.000000 9 O 4.784508 3.949643 5.468187 0.000000 10 S 4.209149 4.963886 5.993309 1.453930 0.000000 11 O 5.010521 6.299205 7.357971 2.598296 1.427865 12 C 3.470642 2.182159 3.456651 2.603044 3.232745 13 C 2.183230 3.476076 3.948817 2.972118 2.890049 14 C 4.633351 2.660335 4.591048 2.077534 3.102566 15 H 5.576237 2.462797 4.774957 2.490052 3.796540 16 H 4.923539 3.719301 5.570520 2.207253 2.985941 17 C 2.663934 4.641321 5.314670 2.901141 2.349107 18 H 2.453170 5.590372 5.935099 3.730623 2.810972 19 H 3.700503 4.940033 6.016131 2.876649 2.521673 11 12 13 14 15 11 O 0.000000 12 C 4.445219 0.000000 13 C 3.925414 1.459388 0.000000 14 C 4.147128 1.370535 2.462251 0.000000 15 H 4.849544 2.152208 3.451702 1.083781 0.000000 16 H 3.692029 2.171418 2.780401 1.083917 1.811199 17 C 2.942724 2.471953 1.371838 2.882362 3.949629 18 H 3.058560 3.463965 2.149550 3.962562 5.024619 19 H 2.809782 2.797103 2.163442 2.706184 3.734256 16 17 18 19 16 H 0.000000 17 C 2.681887 0.000000 18 H 3.710817 1.082593 0.000000 19 H 2.111787 1.085070 1.792946 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): 2.0113334 0.6908229 0.5919173 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137698592961 -2.153490327062 -0.852536716768 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 2.958642161048 -2.939066488037 0.235554362464 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 4.025942473366 2.262729725625 -0.271113339107 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 5.689160362786 0.513255286870 -1.120584920088 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 6.534364942159 -3.493977008055 -1.557134333498 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 2.526675333510 -4.940562362779 0.446272054364 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 H7 Shell 7 S 6 bf 19 - 19 4.398980081177 4.280025600564 -0.468909083710 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 H8 Shell 8 S 6 bf 20 - 20 7.459775167790 1.044971308332 -2.018839781189 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 O9 Shell 9 SP 6 bf 21 - 24 -2.757879546416 2.242154387490 -1.046764658433 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 S10 Shell 10 SPD 6 bf 25 - 33 -3.749216647645 -0.318573810934 -1.140774754091 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 O11 Shell 11 SP 6 bf 34 - 37 -6.151300447488 -1.230718159112 -0.316961874543 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 C12 Shell 12 SP 6 bf 38 - 41 1.673214540663 1.541039536024 0.970856249401 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 C13 Shell 13 SP 6 bf 42 - 45 1.104885075376 -1.145948824243 1.221439603800 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 -0.080918073010 3.336738565716 1.608232528131 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 0.126008828267 5.301103211672 1.066977169150 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -1.638727038737 3.009815944726 2.897382908998 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 C17 Shell 17 SP 6 bf 52 - 55 -1.193375281000 -1.973556273867 2.089538215272 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 H18 Shell 18 S 6 bf 56 - 56 -1.680966197260 -3.960049612839 2.127096522164 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 -2.356719034297 -0.885852588491 3.381056422984 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 337.3132853447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777744730E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-08 -V/T= 0.9999 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-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 -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29037 -0.16795 0.37550 -0.14892 2 1PX -0.00531 -0.08266 0.03734 -0.01594 0.09562 3 1PY 0.00230 0.06403 -0.03372 0.06207 0.10133 4 1PZ 0.00229 0.04143 -0.01941 0.00851 -0.04710 5 2 C 1S 0.02043 0.31351 -0.15235 0.15300 -0.36896 6 1PX -0.01010 0.00934 -0.02580 0.16206 0.04616 7 1PY 0.00877 0.11233 -0.04613 0.01500 -0.01341 8 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02224 9 3 C 1S 0.01234 0.31330 -0.14642 0.12577 0.39192 10 1PX -0.00714 -0.03504 -0.00818 0.14047 -0.02508 11 1PY -0.00487 -0.10195 0.05337 -0.09071 0.00508 12 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 13 4 C 1S 0.00692 0.28446 -0.16344 0.35599 0.19451 14 1PX -0.00475 -0.10052 0.04689 -0.03778 -0.05233 15 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13276 16 1PZ 0.00206 0.05061 -0.02435 0.01931 0.02718 17 5 H 1S 0.00148 0.08375 -0.05255 0.14490 -0.06085 18 6 H 1S 0.00777 0.09559 -0.04691 0.04018 -0.16973 19 7 H 1S 0.00348 0.09743 -0.04403 0.02715 0.18068 20 8 H 1S 0.00115 0.08086 -0.05038 0.13529 0.07826 21 9 O 1S 0.40301 0.17239 0.59204 0.15133 0.03338 22 1PX -0.10522 0.01915 -0.04834 -0.06493 0.01665 23 1PY -0.21446 -0.04581 -0.17577 -0.05215 0.01446 24 1PZ 0.01634 0.01603 -0.00722 -0.04664 0.01550 25 10 S 1S 0.62414 -0.03479 0.04121 0.03668 -0.00784 26 1PX -0.15326 0.15563 0.28713 -0.00746 -0.03909 27 1PY 0.12469 0.09544 0.32011 0.08974 0.01915 28 1PZ 0.11724 -0.01002 -0.05766 -0.04703 -0.01499 29 1D 0 -0.05506 0.00333 -0.01127 -0.01131 -0.00327 30 1D+1 -0.02964 0.01632 0.02714 -0.00320 -0.00484 31 1D-1 -0.01114 0.00664 0.01361 0.00006 0.00207 32 1D+2 0.00546 -0.02480 -0.07263 -0.01774 0.00298 33 1D-2 0.07480 -0.00616 0.00817 0.01074 0.00621 34 11 O 1S 0.47654 -0.24411 -0.49696 -0.03440 0.04952 35 1PX 0.23624 -0.07415 -0.13656 -0.01029 0.00386 36 1PY 0.11709 -0.02569 -0.02514 0.01212 0.00986 37 1PZ -0.06826 0.03242 0.05100 -0.00947 -0.00913 38 12 C 1S 0.04701 0.38663 -0.09387 -0.29619 0.27746 39 1PX -0.02074 0.01401 -0.05370 0.17128 0.05058 40 1PY -0.01160 -0.05883 0.02785 -0.02850 0.20612 41 1PZ 0.00198 -0.02346 0.01598 -0.07352 -0.03552 42 13 C 1S 0.06746 0.38693 -0.10607 -0.27094 -0.31980 43 1PX -0.02934 0.04237 -0.05036 0.15111 0.04395 44 1PY 0.00787 0.04434 0.00587 -0.07189 0.19087 45 1PZ -0.00164 -0.03435 0.01766 -0.06425 -0.00617 46 14 C 1S 0.03901 0.20250 0.00418 -0.35195 0.29784 47 1PX -0.00704 0.05691 -0.03670 -0.04905 0.08986 48 1PY -0.02375 -0.08028 0.00044 0.08843 -0.01652 49 1PZ -0.00396 -0.02787 -0.00589 0.00473 -0.03659 50 15 H 1S 0.00919 0.06775 0.00090 -0.12344 0.14049 51 16 H 1S 0.03050 0.07831 0.01717 -0.15475 0.09023 52 17 C 1S 0.09245 0.17712 -0.02938 -0.29954 -0.30794 53 1PX -0.01508 0.09345 -0.01916 -0.07319 -0.10421 54 1PY 0.02790 0.04498 0.00929 -0.06395 0.01430 55 1PZ -0.02720 -0.03525 0.00459 0.01836 0.03989 56 18 H 1S 0.03372 0.05444 -0.01882 -0.10069 -0.13833 57 19 H 1S 0.05519 0.06383 -0.00560 -0.13607 -0.09488 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 1 1 C 1S 0.30816 0.26576 0.10560 0.14540 -0.19176 2 1PX -0.08558 0.18383 0.14761 0.00134 -0.05210 3 1PY -0.16065 0.08741 0.17029 -0.11660 0.12763 4 1PZ 0.04255 -0.09418 -0.07208 -0.00368 0.02522 5 2 C 1S 0.26835 -0.20910 -0.29715 -0.04866 0.12729 6 1PX 0.17805 0.11897 0.02562 0.16422 -0.19339 7 1PY -0.03351 -0.05228 0.20079 -0.04616 0.03842 8 1PZ -0.08746 -0.06515 -0.00814 -0.09060 0.09389 9 3 C 1S -0.29640 -0.17198 -0.28256 0.08109 -0.10916 10 1PX -0.14322 0.15734 -0.06828 -0.15534 0.19429 11 1PY 0.05004 -0.02312 -0.18796 0.05886 -0.06537 12 1PZ 0.07049 -0.08486 0.03766 0.08280 -0.10094 13 4 C 1S -0.25340 0.30966 0.09792 -0.16777 0.18873 14 1PX 0.03508 0.12680 0.06213 -0.05787 0.07495 15 1PY -0.20857 -0.13698 -0.22855 -0.06904 0.10495 16 1PZ -0.01926 -0.06664 -0.03096 0.02954 -0.03904 17 5 H 1S 0.15552 0.17756 0.05645 0.11267 -0.16631 18 6 H 1S 0.11189 -0.08051 -0.25494 -0.02146 0.06552 19 7 H 1S -0.12272 -0.06708 -0.24895 0.04955 -0.06184 20 8 H 1S -0.12190 0.19838 0.04968 -0.12427 0.15278 21 9 O 1S 0.05049 -0.04619 -0.03666 -0.41146 -0.30344 22 1PX 0.03124 0.04679 -0.00922 -0.08624 -0.05598 23 1PY 0.03599 0.02006 -0.03588 -0.24659 -0.16209 24 1PZ 0.03222 0.06666 -0.02039 -0.03958 0.01664 25 10 S 1S -0.03711 0.01420 0.00792 0.41393 0.31696 26 1PX -0.04396 0.04525 -0.00498 0.07478 0.00702 27 1PY 0.01866 -0.04692 0.01637 -0.03754 -0.00532 28 1PZ -0.01789 0.06678 -0.02189 0.00019 -0.04346 29 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 30 1D+1 -0.00511 0.00717 -0.00103 0.00660 0.00163 31 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 32 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00241 33 1D-2 0.00601 -0.00886 0.00420 -0.00765 -0.00220 34 11 O 1S 0.06760 -0.04543 0.00983 -0.41213 -0.29642 35 1PX -0.00663 0.01564 -0.00521 0.19169 0.15649 36 1PY 0.00846 -0.01254 0.00731 0.05160 0.06851 37 1PZ -0.00956 0.02528 -0.01153 -0.04632 -0.07746 38 12 C 1S 0.10520 -0.20154 0.22711 0.13988 -0.15583 39 1PX -0.14442 -0.18321 -0.10339 0.08941 -0.12489 40 1PY 0.13546 0.11252 -0.28261 0.08293 -0.06003 41 1PZ 0.06294 0.08343 0.06120 -0.03756 0.06835 42 13 C 1S -0.15305 -0.16658 0.20028 -0.16259 0.13016 43 1PX 0.14890 -0.23832 0.02315 -0.05168 0.10685 44 1PY 0.04240 -0.03092 0.31806 0.09738 -0.10793 45 1PZ -0.06095 0.10572 0.00150 0.00067 -0.07645 46 14 C 1S 0.37823 0.26301 -0.15397 -0.11642 0.20961 47 1PX 0.01655 -0.09877 0.03092 0.14312 -0.11432 48 1PY 0.00056 0.04045 -0.18317 -0.06416 0.09306 49 1PZ -0.00078 0.05377 0.00329 -0.01971 0.09786 50 15 H 1S 0.17366 0.12867 -0.17567 -0.08342 0.13065 51 16 H 1S 0.16103 0.18875 -0.07484 -0.11664 0.17107 52 17 C 1S -0.32729 0.32717 -0.16772 0.10092 -0.24095 53 1PX -0.03948 -0.09167 0.07834 -0.16433 0.11443 54 1PY 0.00042 0.01057 0.15468 0.00906 0.03072 55 1PZ 0.01143 0.05289 -0.03181 0.01547 -0.11700 56 18 H 1S -0.14469 0.15787 -0.17707 0.06744 -0.15042 57 19 H 1S -0.12881 0.21035 -0.07593 0.10791 -0.17718 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 1 1 C 1S 0.03270 -0.03113 0.18268 0.00426 -0.02843 2 1PX 0.27514 -0.12695 0.10996 0.00961 0.16907 3 1PY -0.18980 -0.27660 -0.12773 0.00344 -0.10030 4 1PZ -0.14157 0.06505 -0.05645 -0.09733 -0.02892 5 2 C 1S 0.00751 0.07971 -0.17719 -0.00424 0.00148 6 1PX -0.12527 0.20475 0.06595 -0.09702 -0.06562 7 1PY -0.25009 -0.18301 0.20866 0.02375 -0.07551 8 1PZ 0.05740 -0.09876 -0.03373 -0.08254 0.11040 9 3 C 1S 0.00206 0.07564 0.17456 0.00558 0.01403 10 1PX -0.00480 0.25131 0.03362 -0.08452 -0.05737 11 1PY 0.27970 0.06211 0.22374 0.04685 0.00833 12 1PZ 0.00071 -0.12404 -0.01629 -0.08626 0.08613 13 4 C 1S 0.04182 -0.02305 -0.19246 -0.01159 -0.01725 14 1PX 0.32491 -0.00224 -0.13981 0.00303 0.14043 15 1PY 0.04231 0.31659 -0.03663 -0.02910 0.02779 16 1PZ -0.16629 0.00449 0.07114 -0.09384 -0.02216 17 5 H 1S 0.25362 0.03098 0.21560 0.02956 0.12423 18 6 H 1S 0.17874 0.11332 -0.24418 -0.01020 0.07232 19 7 H 1S 0.17838 0.10809 0.25044 0.03103 0.00011 20 8 H 1S 0.25655 0.03841 -0.20747 0.01933 0.09042 21 9 O 1S -0.01705 -0.02839 -0.01985 0.12516 0.22131 22 1PX -0.02629 0.04997 -0.03852 0.42058 -0.07967 23 1PY -0.04988 -0.03384 0.02351 0.08985 0.47029 24 1PZ -0.11510 0.14721 0.01703 0.27909 0.06447 25 10 S 1S 0.00361 -0.03347 0.02013 0.07740 -0.01232 26 1PX -0.01563 0.05017 -0.02915 0.20603 -0.31407 27 1PY 0.03578 0.00322 0.01830 -0.30811 -0.12386 28 1PZ -0.10654 0.12520 -0.02459 0.27362 0.02473 29 1D 0 -0.01296 0.00984 -0.00221 0.01954 0.00900 30 1D+1 -0.00109 0.00386 0.00299 -0.01031 -0.02039 31 1D-1 -0.00620 0.01343 0.00594 0.00225 -0.00239 32 1D+2 -0.00130 0.00340 0.00630 0.03315 0.04816 33 1D-2 0.00734 0.00049 -0.00742 0.03787 -0.02842 34 11 O 1S 0.03598 0.03205 -0.02087 -0.06368 -0.31546 35 1PX -0.04657 -0.01052 0.00255 0.27860 0.38458 36 1PY 0.00607 -0.00709 0.03693 -0.20125 0.17812 37 1PZ -0.05935 0.09075 -0.04089 0.17372 -0.19001 38 12 C 1S 0.09592 -0.01551 -0.21244 -0.01718 0.06750 39 1PX -0.11848 -0.18831 0.11581 -0.07684 0.14036 40 1PY 0.14141 -0.20249 -0.13187 -0.00399 -0.14857 41 1PZ 0.05575 0.10835 -0.04903 -0.23939 0.02317 42 13 C 1S 0.10299 -0.02735 0.21072 0.00371 0.03514 43 1PX -0.15025 -0.07587 -0.14926 -0.06063 0.17248 44 1PY -0.07304 0.27014 -0.03601 -0.01857 0.08692 45 1PZ 0.06407 0.05655 0.06073 -0.23564 0.05458 46 14 C 1S -0.05904 -0.05716 0.02329 -0.05253 -0.03550 47 1PX 0.23428 -0.18033 -0.20857 -0.08217 -0.13002 48 1PY -0.11898 -0.26778 0.27719 -0.01641 0.03434 49 1PZ -0.09853 0.13155 0.08000 -0.24770 0.06109 50 15 H 1S -0.06890 -0.22918 0.17240 0.00515 -0.01022 51 16 H 1S -0.18784 0.15698 0.12322 -0.08729 0.08500 52 17 C 1S -0.07088 -0.06154 -0.02578 -0.06328 -0.01150 53 1PX 0.25879 -0.06939 0.28163 -0.06735 -0.09023 54 1PY 0.00763 0.30595 0.17538 -0.00301 -0.04046 55 1PZ -0.12400 0.06829 -0.11836 -0.26246 0.15588 56 18 H 1S -0.07757 -0.20236 -0.17716 -0.01969 0.04168 57 19 H 1S -0.18726 0.13681 -0.10474 -0.11333 0.08603 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 1 1 C 1S -0.02331 0.02695 0.03763 -0.05882 0.00802 2 1PX 0.20296 -0.22864 -0.12256 -0.10157 0.11273 3 1PY 0.01519 0.07472 0.17679 -0.02854 0.30333 4 1PZ -0.07565 0.13371 0.05224 0.03698 0.10509 5 2 C 1S 0.02207 0.06662 0.00117 0.05272 0.06195 6 1PX -0.19068 0.11510 0.05735 0.08157 -0.08318 7 1PY -0.00741 0.43538 -0.00569 -0.11336 -0.10031 8 1PZ 0.12514 -0.02584 -0.03867 -0.04606 0.21008 9 3 C 1S 0.02202 -0.06571 -0.00339 -0.07175 0.04171 10 1PX -0.15981 0.05983 0.04458 -0.07654 -0.06094 11 1PY 0.09068 0.44764 -0.00647 -0.10645 0.13167 12 1PZ 0.11883 -0.02131 -0.03989 -0.00667 0.19122 13 4 C 1S -0.02296 -0.03169 0.03747 0.05232 0.02149 14 1PX 0.17132 0.28856 -0.16329 0.09456 0.01679 15 1PY -0.10718 -0.03475 -0.10607 0.05676 -0.30626 16 1PZ -0.05838 -0.13635 0.06927 -0.07940 0.14963 17 5 H 1S 0.10236 -0.16876 -0.14376 -0.08175 -0.11741 18 6 H 1S 0.05577 -0.28768 -0.01043 0.08342 0.13059 19 7 H 1S 0.04869 0.29748 -0.00167 -0.11613 0.09893 20 8 H 1S 0.09388 0.19810 -0.12680 0.12679 -0.08608 21 9 O 1S -0.16461 0.02512 0.01463 -0.00379 0.05782 22 1PX -0.19835 -0.01107 -0.20882 -0.02430 0.17636 23 1PY -0.20192 0.03692 0.17315 0.03484 -0.02626 24 1PZ 0.33168 -0.03088 0.28029 -0.05413 -0.05885 25 10 S 1S -0.08460 -0.01278 -0.09967 -0.00939 0.04063 26 1PX 0.06161 -0.02729 -0.21436 -0.00939 0.10208 27 1PY 0.22075 -0.00731 0.14114 0.03329 -0.15831 28 1PZ 0.34476 0.01218 0.26329 0.04897 -0.03995 29 1D 0 0.02518 0.00338 0.01994 0.01324 -0.00744 30 1D+1 -0.00741 -0.00589 -0.02288 -0.00838 0.00145 31 1D-1 0.03560 -0.00643 0.02979 -0.00829 -0.01526 32 1D+2 -0.04121 0.00034 0.02528 0.00631 -0.00607 33 1D-2 -0.03920 -0.00125 -0.06339 -0.01590 0.05733 34 11 O 1S 0.08898 -0.02424 -0.14029 -0.00533 0.01099 35 1PX -0.13391 0.03733 0.13287 0.00414 0.10334 36 1PY 0.13587 0.01141 0.36537 0.06506 -0.26202 37 1PZ 0.40532 0.00889 0.15483 0.07315 -0.04534 38 12 C 1S 0.02507 -0.03890 -0.03185 -0.00671 -0.05852 39 1PX 0.20672 -0.13896 -0.14176 0.08177 0.13449 40 1PY -0.06148 0.03759 0.26099 -0.05180 0.17110 41 1PZ -0.04432 0.09127 0.04454 -0.11530 0.11269 42 13 C 1S 0.02191 0.05036 -0.03270 0.02935 -0.03621 43 1PX 0.19945 0.19945 -0.21622 -0.09595 0.00942 44 1PY -0.03162 -0.01130 -0.16548 0.11222 -0.15913 45 1PZ -0.06471 -0.05142 0.09518 0.05435 0.16815 46 14 C 1S -0.02897 -0.02076 -0.01275 -0.02966 -0.03302 47 1PX -0.12095 0.11885 0.16012 0.17490 -0.02599 48 1PY 0.07114 -0.04012 -0.19326 0.42928 -0.11923 49 1PZ 0.10511 -0.05702 -0.09982 -0.26520 0.13861 50 15 H 1S 0.00425 -0.01013 -0.11654 0.35519 -0.13454 51 16 H 1S 0.11009 -0.09510 -0.11410 -0.27052 0.09135 52 17 C 1S -0.04930 0.01753 0.00554 0.03640 -0.03574 53 1PX -0.14349 -0.15049 0.23130 -0.02179 0.04190 54 1PY 0.00276 0.00559 0.08241 0.42868 0.35495 55 1PZ 0.06612 0.12164 -0.08427 0.12040 0.14598 56 18 H 1S -0.00236 0.02401 -0.09943 -0.26708 -0.26889 57 19 H 1S 0.08131 0.12169 -0.09433 0.22143 0.17229 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 1 1 C 1S 0.00769 -0.02965 0.00486 0.01692 -0.00621 2 1PX 0.10787 -0.27343 -0.08999 0.02539 -0.01671 3 1PY -0.15890 0.04003 0.02182 0.30215 -0.04344 4 1PZ 0.29496 0.12311 -0.25727 0.06161 0.02579 5 2 C 1S -0.04255 -0.00914 0.00406 -0.02363 0.00199 6 1PX 0.21459 0.27124 -0.14793 0.06146 0.02132 7 1PY 0.06246 -0.09368 -0.01143 -0.31830 0.04194 8 1PZ 0.22203 -0.18788 -0.20586 0.01903 -0.00895 9 3 C 1S -0.03160 0.00257 -0.00446 -0.01520 0.01768 10 1PX 0.24010 -0.26188 0.01334 0.13259 -0.06614 11 1PY -0.11453 0.01797 0.01552 0.26987 -0.04048 12 1PZ 0.21769 0.21428 -0.10058 -0.01810 0.06281 13 4 C 1S -0.00074 0.02942 0.00120 0.01654 -0.00456 14 1PX 0.11175 0.29577 -0.13531 -0.05912 0.06691 15 1PY 0.17379 -0.04823 -0.01373 -0.28567 0.03161 16 1PZ 0.30563 -0.09931 -0.15155 0.10407 -0.00096 17 5 H 1S 0.06463 -0.23266 0.01422 -0.16633 0.00339 18 6 H 1S -0.08621 0.00694 0.01874 0.24478 -0.03939 19 7 H 1S -0.08706 -0.04106 0.02035 0.25063 -0.04259 20 8 H 1S 0.00459 0.25185 -0.04456 -0.13508 0.05479 21 9 O 1S 0.03709 0.01443 0.05358 -0.00929 0.00347 22 1PX 0.02642 -0.11545 -0.39755 0.04721 0.44617 23 1PY -0.04237 0.04139 0.16353 0.00990 0.00288 24 1PZ 0.03238 0.07098 -0.37985 -0.08763 -0.51535 25 10 S 1S 0.00299 0.01126 -0.01793 0.00771 0.00309 26 1PX 0.09534 0.01158 0.00025 0.00712 0.04668 27 1PY -0.09190 -0.04026 -0.07109 0.02438 0.05021 28 1PZ 0.17105 0.00184 0.05476 0.00541 -0.01194 29 1D 0 0.00790 -0.00360 0.03117 0.01096 0.03933 30 1D+1 -0.03647 0.01696 -0.06055 -0.02050 -0.10762 31 1D-1 -0.02117 0.00885 -0.08740 -0.01405 -0.08253 32 1D+2 -0.03761 -0.02600 -0.10878 0.01880 0.12375 33 1D-2 0.03406 -0.00730 -0.01664 -0.01915 -0.02586 34 11 O 1S -0.00411 0.00582 -0.00709 0.00193 -0.00334 35 1PX 0.19603 -0.00452 0.23678 -0.00842 0.07388 36 1PY -0.19335 -0.11360 -0.32176 0.12430 0.52249 37 1PZ 0.29189 -0.03271 0.41176 0.09788 0.36510 38 12 C 1S 0.01852 0.06403 0.00564 0.01659 -0.00821 39 1PX 0.05925 0.29425 -0.00136 -0.14400 0.08593 40 1PY 0.00132 -0.02057 0.00608 -0.33077 0.04517 41 1PZ 0.28381 -0.05596 0.14445 0.07578 -0.03826 42 13 C 1S 0.03789 -0.05386 0.01220 0.00549 -0.01499 43 1PX 0.07127 -0.27059 -0.02493 -0.03324 -0.02915 44 1PY 0.00985 0.07301 0.01604 0.36165 -0.06487 45 1PZ 0.21220 0.05705 -0.09281 0.02028 -0.01197 46 14 C 1S 0.01492 -0.04255 0.02820 -0.02434 0.01001 47 1PX 0.19530 -0.17646 0.12804 -0.02841 -0.08276 48 1PY 0.11367 0.04570 0.02183 0.15769 -0.05382 49 1PZ 0.01102 0.19486 0.22475 -0.05623 0.10286 50 15 H 1S 0.10337 -0.04802 -0.00537 0.13765 -0.06912 51 16 H 1S -0.13105 0.17145 0.03877 -0.06603 0.10741 52 17 C 1S -0.02392 0.05174 -0.01365 -0.02078 0.00823 53 1PX 0.10969 0.19438 -0.05714 -0.05883 0.03010 54 1PY -0.16206 -0.06819 0.04880 -0.19294 0.01685 55 1PZ -0.03710 -0.22955 -0.06880 -0.07026 -0.02704 56 18 H 1S 0.08270 0.04249 -0.03077 0.15778 -0.01825 57 19 H 1S -0.14480 -0.18614 0.01171 -0.11211 -0.00504 26 27 28 29 30 O O O O V Eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31283 -0.03882 1 1 C 1S 0.00472 -0.00096 0.00125 0.00351 -0.00090 2 1PX -0.09096 0.18648 -0.05141 -0.10496 0.16609 3 1PY 0.00962 -0.00527 -0.00101 0.00051 -0.00017 4 1PZ -0.08260 0.38883 -0.10026 -0.18554 0.32848 5 2 C 1S -0.02632 -0.00078 -0.00239 -0.01018 -0.00685 6 1PX 0.12438 0.21396 0.03658 -0.12677 -0.11758 7 1PY -0.03920 0.00102 0.00085 -0.00392 -0.00758 8 1PZ 0.08910 0.40934 0.07080 -0.29410 -0.25706 9 3 C 1S 0.00515 0.01402 -0.00592 0.00964 -0.01173 10 1PX -0.19807 -0.17165 -0.04408 0.11285 -0.13349 11 1PY 0.00621 -0.00507 -0.00206 0.00155 0.00330 12 1PZ -0.31462 -0.25936 -0.10966 0.25773 -0.29816 13 4 C 1S 0.00231 -0.00222 0.00225 -0.00211 0.00084 14 1PX -0.17083 -0.00438 -0.12931 0.14581 0.07867 15 1PY -0.01223 -0.00173 0.00523 -0.00443 -0.00062 16 1PZ -0.38763 -0.04531 -0.24148 0.27034 0.15783 17 5 H 1S -0.03488 -0.00371 0.00097 -0.00703 -0.00169 18 6 H 1S 0.00523 -0.00497 -0.00195 -0.00607 0.00532 19 7 H 1S 0.00536 -0.00472 -0.00276 0.00241 0.00490 20 8 H 1S 0.01907 0.01376 -0.00313 0.00549 -0.00275 21 9 O 1S -0.02036 -0.03966 0.03157 -0.05813 0.05843 22 1PX 0.15548 -0.26535 0.08110 -0.04405 0.08512 23 1PY -0.25779 0.18531 0.35938 0.11421 -0.01046 24 1PZ 0.04792 -0.16893 0.18339 0.03099 0.22174 25 10 S 1S -0.11961 0.12783 0.41754 0.20185 0.04551 26 1PX -0.04678 0.00493 0.20056 -0.00772 -0.01603 27 1PY 0.05963 -0.00536 -0.21281 0.01227 -0.09678 28 1PZ 0.04131 -0.09588 -0.09164 -0.18766 -0.21249 29 1D 0 -0.05165 0.05512 0.13297 0.06884 0.02307 30 1D+1 -0.04958 -0.00688 0.05778 -0.02148 -0.01750 31 1D-1 -0.01075 -0.02675 0.06739 0.01061 0.05557 32 1D+2 -0.00719 -0.06190 0.02529 -0.04245 0.00993 33 1D-2 0.13334 -0.08909 -0.22564 -0.06907 -0.00364 34 11 O 1S -0.01976 0.01282 0.01948 0.00115 0.00009 35 1PX 0.25623 -0.06510 -0.39802 -0.04496 0.02337 36 1PY -0.10149 -0.12033 0.11008 -0.10975 0.04281 37 1PZ 0.05982 0.20116 0.13819 0.25323 0.12616 38 12 C 1S 0.01113 -0.00682 0.01090 0.00229 0.00392 39 1PX 0.02530 -0.17653 0.12866 -0.10683 -0.02711 40 1PY -0.04147 0.01009 0.01662 -0.01942 -0.02027 41 1PZ -0.01053 -0.39718 0.28092 -0.22576 -0.05695 42 13 C 1S 0.01902 -0.01213 0.00282 0.00183 0.00880 43 1PX 0.11300 -0.02281 0.11888 0.03552 -0.14355 44 1PY 0.01324 -0.02470 -0.00612 -0.02300 0.03551 45 1PZ 0.40006 -0.02489 0.23582 0.13854 -0.30680 46 14 C 1S -0.00427 0.02736 -0.02841 0.01962 -0.03275 47 1PX -0.04167 -0.17336 0.09127 -0.22344 0.28210 48 1PY 0.02155 -0.10239 0.02785 -0.09543 0.10655 49 1PZ -0.01109 -0.15682 0.07536 -0.31413 0.40009 50 15 H 1S 0.01435 -0.05071 0.00157 -0.01565 -0.00238 51 16 H 1S 0.01040 0.06909 -0.04553 0.01154 -0.01237 52 17 C 1S -0.04122 0.00247 -0.02513 -0.05608 -0.03588 53 1PX 0.27825 -0.00618 0.01742 0.24852 0.17349 54 1PY -0.16771 0.01401 -0.01426 -0.11398 -0.06723 55 1PZ 0.36032 -0.03876 -0.00500 0.41452 0.31065 56 18 H 1S 0.06073 -0.00921 -0.00497 0.01850 0.00755 57 19 H 1S -0.04654 -0.00324 -0.03995 0.01594 0.04669 31 32 33 34 35 V V V V V Eigenvalues -- -0.01312 0.02282 0.03063 0.04074 0.08867 1 1 C 1S -0.00019 0.00039 0.00017 -0.00002 0.00103 2 1PX -0.01074 0.15000 0.02342 0.18124 0.14604 3 1PY -0.00060 -0.00182 -0.00158 -0.00035 -0.00202 4 1PZ -0.02028 0.30208 0.05174 0.36060 0.29642 5 2 C 1S -0.00768 0.00599 0.01374 0.00430 0.00007 6 1PX -0.05795 -0.14714 -0.14460 -0.11475 -0.14690 7 1PY -0.00703 0.00713 0.01506 0.00578 0.00097 8 1PZ -0.13778 -0.27772 -0.24846 -0.21832 -0.28896 9 3 C 1S -0.00099 0.00461 0.01004 0.00159 0.00417 10 1PX -0.08951 -0.09105 -0.21590 0.06391 0.15461 11 1PY -0.00019 -0.00224 -0.00489 0.00078 0.00010 12 1PZ -0.17807 -0.15938 -0.38274 0.13016 0.30789 13 4 C 1S 0.00034 0.00006 0.00060 -0.00019 -0.00115 14 1PX 0.12302 -0.01072 0.16226 -0.15006 -0.15118 15 1PY -0.00205 0.00081 0.00094 0.00232 -0.00103 16 1PZ 0.24177 -0.01996 0.32239 -0.29440 -0.30046 17 5 H 1S -0.00223 0.00185 0.00443 0.00181 0.00029 18 6 H 1S 0.00045 -0.00494 -0.00497 -0.00418 0.00120 19 7 H 1S 0.00101 0.00029 -0.00376 0.00062 -0.00475 20 8 H 1S -0.00027 0.00225 0.00389 0.00067 0.00105 21 9 O 1S 0.01519 -0.10477 0.02611 0.01478 0.07769 22 1PX -0.10316 0.24209 -0.11808 -0.26213 0.04733 23 1PY 0.07330 0.13678 -0.10445 -0.04231 -0.13894 24 1PZ -0.26765 -0.14303 0.08222 -0.07062 0.00820 25 10 S 1S 0.03732 0.13287 -0.11151 -0.08313 -0.00630 26 1PX 0.26066 -0.30487 0.06361 0.37484 -0.26835 27 1PY -0.16077 0.40351 -0.10782 -0.24432 -0.17859 28 1PZ 0.60935 0.26507 -0.28717 0.03765 -0.01176 29 1D 0 -0.04803 0.09861 -0.04139 -0.10545 0.01191 30 1D+1 0.03580 0.08006 -0.04169 -0.07349 0.06396 31 1D-1 -0.01845 -0.03597 -0.00563 -0.01083 0.02778 32 1D+2 0.00998 0.00280 -0.01056 0.01119 -0.11267 33 1D-2 -0.03542 -0.06340 0.04908 0.04725 -0.00775 34 11 O 1S -0.00707 -0.07933 0.04482 0.07740 -0.07738 35 1PX -0.15990 -0.13101 0.11671 0.08119 -0.12028 36 1PY 0.06128 -0.30114 0.12135 0.20910 0.00142 37 1PZ -0.30040 -0.03929 0.07796 -0.09978 0.08420 38 12 C 1S -0.00715 0.01282 -0.00241 0.02677 -0.03665 39 1PX -0.10930 0.13855 0.05638 0.10722 -0.15065 40 1PY -0.00811 0.00474 0.02269 0.00516 -0.00249 41 1PZ -0.22024 0.29344 0.13408 0.25187 -0.34162 42 13 C 1S 0.00430 -0.00744 0.00388 -0.03136 0.03888 43 1PX 0.11701 -0.01711 0.17354 -0.06110 0.14919 44 1PY -0.00096 -0.01472 -0.01772 -0.01297 0.00716 45 1PZ 0.21338 -0.00649 0.40299 -0.14119 0.35362 46 14 C 1S 0.00109 -0.00183 0.00826 0.01672 0.01081 47 1PX 0.09755 -0.13743 -0.11793 -0.21411 0.12486 48 1PY 0.02978 -0.04474 -0.03751 -0.06885 0.03303 49 1PZ 0.14875 -0.18811 -0.15956 -0.29114 0.15311 50 15 H 1S -0.00948 0.00858 0.00752 0.02117 -0.02144 51 16 H 1S 0.02640 -0.01576 -0.00223 -0.00198 0.01952 52 17 C 1S -0.05246 -0.00050 0.05347 -0.03137 0.02046 53 1PX 0.09114 -0.00138 -0.20603 0.10191 -0.12241 54 1PY -0.05308 -0.00754 0.08918 -0.04013 0.04769 55 1PZ 0.11993 -0.02665 -0.30899 0.16340 -0.16525 56 18 H 1S -0.00691 0.00674 -0.00338 -0.01269 0.00262 57 19 H 1S -0.05479 -0.00587 -0.02607 0.00941 -0.03340 36 37 38 39 40 V V V V V Eigenvalues -- 0.10092 0.13864 0.14011 0.15606 0.16549 1 1 C 1S -0.00070 0.08264 -0.01535 -0.17468 0.15482 2 1PX 0.04998 0.07377 0.13680 -0.05337 0.18532 3 1PY 0.00417 0.28745 -0.02810 -0.35425 0.33238 4 1PZ 0.09360 -0.04122 -0.06211 0.02315 -0.08914 5 2 C 1S 0.00368 0.07665 -0.16533 -0.10141 -0.14435 6 1PX -0.05528 -0.04077 0.32317 0.08952 0.30065 7 1PY 0.00742 0.20310 -0.23414 -0.13348 -0.11262 8 1PZ -0.10310 0.02872 -0.18018 -0.04271 -0.15680 9 3 C 1S -0.00383 -0.09971 -0.14706 0.11644 0.14997 10 1PX 0.06498 0.13266 0.33903 -0.16006 -0.32435 11 1PY 0.00416 0.18521 0.03928 -0.06384 0.08781 12 1PZ 0.10859 -0.07796 -0.18683 0.07701 0.16829 13 4 C 1S -0.00150 -0.07141 0.00479 0.18584 -0.12491 14 1PX -0.04750 0.03792 0.10428 -0.10791 -0.03813 15 1PY 0.00364 0.29914 -0.07027 -0.33082 0.40283 16 1PZ -0.09673 -0.01124 -0.04870 0.05693 0.01897 17 5 H 1S 0.00264 0.08203 -0.17110 -0.06274 -0.08012 18 6 H 1S 0.00651 0.19648 -0.00633 -0.03326 0.11717 19 7 H 1S -0.00584 -0.19546 0.00582 0.00868 -0.16222 20 8 H 1S -0.00248 -0.08973 -0.14992 0.07673 0.05601 21 9 O 1S -0.14987 0.00298 0.00036 -0.00105 -0.00139 22 1PX 0.01757 0.00107 0.00015 -0.00416 -0.00195 23 1PY 0.31757 -0.01135 -0.00484 -0.00169 0.00285 24 1PZ 0.10769 -0.00695 0.00005 -0.00373 0.00134 25 10 S 1S 0.00344 0.00130 -0.00213 0.00133 0.00011 26 1PX 0.43952 -0.01563 -0.00179 0.00249 0.00638 27 1PY 0.50932 -0.01620 -0.00054 -0.00464 0.00399 28 1PZ -0.12929 0.00695 -0.00721 0.00346 -0.00123 29 1D 0 0.04282 -0.00458 -0.00036 -0.00319 0.00104 30 1D+1 -0.10763 0.00470 -0.00079 -0.00158 -0.00317 31 1D-1 -0.05577 0.00240 -0.00067 -0.00018 -0.00124 32 1D+2 0.28124 -0.00975 -0.00250 -0.00360 0.00151 33 1D-2 -0.00623 0.00322 0.00143 0.00235 -0.00064 34 11 O 1S 0.15827 -0.00579 0.00027 -0.00068 0.00162 35 1PX 0.28695 -0.01015 0.00170 -0.00321 0.00179 36 1PY -0.06269 0.00153 0.00043 0.00239 0.00030 37 1PZ -0.11586 0.00492 0.00154 -0.00110 -0.00272 38 12 C 1S -0.02536 -0.04189 0.08063 -0.34414 -0.18136 39 1PX -0.06723 0.18997 0.37533 -0.10408 -0.24880 40 1PY 0.01565 0.45521 0.01749 0.36474 -0.04215 41 1PZ -0.18093 -0.08626 -0.16462 0.07960 0.12965 42 13 C 1S 0.00922 0.07801 0.17456 0.41201 0.24058 43 1PX 0.08855 0.00226 0.35919 0.13169 0.15351 44 1PY 0.02649 0.49381 -0.17893 0.25573 -0.19540 45 1PZ 0.16511 -0.00159 -0.15997 -0.09034 -0.08580 46 14 C 1S -0.01269 -0.05245 0.09635 0.03610 0.03013 47 1PX 0.12173 -0.05038 0.14991 -0.03462 -0.04717 48 1PY 0.03924 0.13330 -0.08746 0.07192 -0.01668 49 1PZ 0.14482 -0.05300 -0.11258 -0.02829 0.04758 50 15 H 1S -0.02662 -0.14080 -0.06385 -0.13384 0.02252 51 16 H 1S -0.00021 0.10195 0.12543 -0.02207 -0.11596 52 17 C 1S 0.01721 0.02594 0.06191 -0.09167 -0.06277 53 1PX -0.05556 0.07655 0.13127 -0.07255 -0.05675 54 1PY 0.02170 0.08276 -0.00106 0.00727 -0.06388 55 1PZ -0.07179 0.01785 -0.09886 0.04930 -0.00878 56 18 H 1S 0.02314 0.13699 -0.04183 0.10562 -0.04335 57 19 H 1S -0.02229 -0.07788 0.13362 -0.00516 0.09199 41 42 43 44 45 V V V V V Eigenvalues -- 0.17959 0.18551 0.18986 0.20315 0.20569 1 1 C 1S 0.23082 -0.23811 -0.02630 0.42723 0.06620 2 1PX -0.23753 0.07438 -0.32300 -0.10349 0.08310 3 1PY -0.05799 -0.03043 0.10138 -0.14518 0.00555 4 1PZ 0.11947 -0.03243 0.16252 0.05407 -0.04144 5 2 C 1S -0.21030 0.10097 -0.25435 -0.21369 -0.00380 6 1PX -0.16765 0.13574 -0.11616 -0.29622 -0.00975 7 1PY -0.24494 -0.00498 -0.04271 -0.14089 0.14691 8 1PZ 0.08396 -0.08003 0.05402 0.14043 0.00457 9 3 C 1S -0.21175 -0.19591 -0.24001 0.18123 0.14845 10 1PX 0.04244 -0.12144 -0.15998 0.11385 0.00445 11 1PY 0.23006 0.09400 0.08364 -0.00566 -0.25948 12 1PZ -0.02003 0.07722 0.07587 -0.05360 -0.00218 13 4 C 1S 0.13041 0.24365 0.00375 -0.24052 -0.23807 14 1PX -0.13593 -0.16732 -0.29605 0.00266 0.04984 15 1PY 0.14395 0.03208 0.10245 -0.04356 -0.07835 16 1PZ 0.06922 0.07826 0.15309 -0.00314 -0.02552 17 5 H 1S -0.01805 0.11581 0.35038 -0.31998 -0.11195 18 6 H 1S -0.12270 -0.06086 0.13448 -0.03558 0.13613 19 7 H 1S -0.07106 0.09835 0.14121 -0.15455 0.11567 20 8 H 1S 0.00909 -0.03675 0.30076 0.20542 0.15236 21 9 O 1S -0.00194 0.00067 0.00046 0.00112 -0.00059 22 1PX 0.00908 0.01033 -0.00552 -0.00008 0.00513 23 1PY 0.00228 -0.00408 -0.00089 -0.00235 0.00040 24 1PZ 0.00457 0.00389 -0.00317 -0.00095 0.00100 25 10 S 1S 0.00258 -0.00054 -0.00254 -0.00129 -0.00103 26 1PX 0.01106 -0.01171 -0.00241 -0.00699 0.00191 27 1PY 0.00428 0.00234 -0.00248 -0.00010 -0.00169 28 1PZ 0.00067 -0.00613 -0.00186 -0.00093 -0.00312 29 1D 0 0.00353 0.00169 -0.00181 -0.00160 0.00076 30 1D+1 -0.00753 0.00578 0.00081 0.00511 -0.00556 31 1D-1 -0.00036 0.00371 0.00188 0.00170 0.00813 32 1D+2 0.00370 0.00326 -0.00206 0.00010 0.00223 33 1D-2 0.00478 0.00139 -0.00309 -0.00099 0.00117 34 11 O 1S 0.00144 -0.00179 -0.00005 -0.00106 -0.00018 35 1PX -0.00163 0.00060 0.00153 0.00075 -0.00100 36 1PY 0.00060 -0.00376 0.00010 -0.00129 -0.00072 37 1PZ -0.00509 0.00540 0.00059 0.00281 -0.00203 38 12 C 1S 0.29869 0.29056 -0.21848 0.05368 -0.04980 39 1PX -0.00066 -0.27623 0.17550 -0.09322 -0.16937 40 1PY 0.15223 0.15089 -0.14855 0.07429 -0.02379 41 1PZ -0.01997 0.08167 -0.05692 0.02229 0.10297 42 13 C 1S 0.25448 -0.23539 -0.06411 -0.16270 -0.06826 43 1PX -0.17398 0.30993 0.16932 0.26798 -0.03794 44 1PY -0.19455 -0.02585 0.06490 0.08957 0.05170 45 1PZ 0.06433 -0.10123 -0.07191 -0.10049 0.03436 46 14 C 1S -0.20779 -0.27132 0.14005 0.01939 -0.16862 47 1PX -0.06355 -0.20785 0.21402 -0.16744 0.27462 48 1PY 0.22619 0.24740 -0.16973 0.02698 0.25468 49 1PZ -0.02691 0.08385 -0.10866 0.11655 -0.25940 50 15 H 1S -0.06505 0.01869 -0.01429 0.02318 -0.20657 51 16 H 1S 0.18394 0.03745 0.08111 -0.20133 0.47948 52 17 C 1S -0.18584 0.16205 0.04647 0.09827 -0.08917 53 1PX -0.25073 0.31485 0.16757 0.25191 0.11638 54 1PY -0.19748 0.05862 0.03559 0.12146 -0.19974 55 1PZ 0.05115 -0.16014 -0.08556 -0.10777 -0.14383 56 18 H 1S -0.12974 -0.00354 0.02882 0.09220 -0.11216 57 19 H 1S 0.09269 0.12612 0.08945 0.07541 0.29424 46 47 48 49 50 V V V V V Eigenvalues -- 0.20984 0.21088 0.21236 0.21970 0.22123 1 1 C 1S 0.03770 0.05348 -0.18744 -0.18337 -0.07087 2 1PX -0.01412 0.01811 -0.20954 -0.14601 0.14691 3 1PY 0.06207 -0.06193 0.09933 0.22084 -0.26055 4 1PZ 0.00798 -0.00787 0.10675 0.07385 -0.07459 5 2 C 1S -0.19068 -0.16174 -0.10220 -0.05774 -0.13872 6 1PX 0.07669 0.03464 0.02553 0.13057 0.10551 7 1PY 0.12757 0.16268 0.09199 -0.11501 0.37737 8 1PZ -0.03904 -0.01970 -0.01775 -0.06503 -0.05101 9 3 C 1S -0.22638 -0.10948 0.21099 0.24093 0.02704 10 1PX 0.06653 0.02986 0.15327 0.20997 0.04695 11 1PY -0.36951 -0.16657 0.03669 -0.02104 0.34313 12 1PZ -0.03240 -0.00763 -0.07536 -0.10647 -0.02615 13 4 C 1S -0.16376 -0.03121 -0.05032 -0.30300 0.07039 14 1PX 0.00246 0.00380 0.15515 0.00277 -0.27479 15 1PY 0.02065 -0.00310 -0.17938 -0.21048 -0.14399 16 1PZ -0.00160 -0.00468 -0.08007 -0.00209 0.13949 17 5 H 1S 0.01285 -0.08825 0.33326 0.33221 -0.19674 18 6 H 1S 0.27759 0.27093 0.16415 -0.03285 0.43546 19 7 H 1S 0.47534 0.19339 -0.20532 -0.19042 -0.29982 20 8 H 1S 0.10815 0.01870 -0.07541 0.25419 0.23885 21 9 O 1S 0.00110 -0.00294 -0.00076 0.00016 0.00059 22 1PX 0.00038 0.00218 0.00011 0.00441 0.00163 23 1PY -0.00192 0.00274 0.00186 -0.00120 -0.00089 24 1PZ 0.00216 -0.00155 0.00054 0.00194 0.00225 25 10 S 1S 0.00206 -0.00103 0.00141 -0.00001 0.00064 26 1PX 0.00072 0.00082 0.00555 -0.00312 -0.00134 27 1PY 0.00202 0.00047 0.00330 -0.00052 0.00201 28 1PZ 0.00314 -0.00187 0.00284 -0.00279 -0.00075 29 1D 0 -0.00273 0.00610 -0.00303 0.00560 0.00051 30 1D+1 0.00045 -0.00087 -0.00982 0.00727 0.00201 31 1D-1 -0.00661 0.00379 -0.00089 0.00007 -0.00424 32 1D+2 -0.00356 0.00543 -0.00174 0.00372 -0.00005 33 1D-2 0.00345 -0.00138 -0.00283 0.00503 -0.00040 34 11 O 1S -0.00004 0.00013 0.00054 -0.00037 0.00031 35 1PX -0.00106 0.00002 -0.00072 -0.00008 0.00111 36 1PY 0.00079 -0.00072 -0.00132 0.00069 -0.00064 37 1PZ 0.00054 -0.00157 -0.00462 0.00313 0.00155 38 12 C 1S 0.16093 0.01123 0.03135 0.14931 0.10696 39 1PX -0.00531 0.00135 -0.01426 -0.11348 0.03901 40 1PY 0.11816 0.19632 0.08335 0.04746 -0.11552 41 1PZ -0.01021 -0.02765 -0.01599 0.05207 -0.01817 42 13 C 1S 0.08231 0.10772 0.04206 0.06759 -0.07103 43 1PX -0.01375 -0.02028 -0.01119 0.06374 -0.06161 44 1PY -0.11341 0.01820 0.05112 -0.19881 -0.11776 45 1PZ -0.00466 0.01700 0.03396 -0.05482 0.02197 46 14 C 1S 0.17816 -0.39890 0.07447 -0.19114 0.03953 47 1PX -0.22336 -0.05578 -0.17546 -0.00099 0.01010 48 1PY 0.22569 -0.36627 -0.02684 0.08261 0.03927 49 1PZ 0.09974 0.11166 0.13778 -0.02722 -0.01148 50 15 H 1S -0.27819 0.61570 0.03692 0.06138 -0.05320 51 16 H 1S -0.27293 0.10107 -0.26788 0.16634 0.00420 52 17 C 1S 0.04357 -0.12449 -0.03352 -0.00799 0.09889 53 1PX -0.12162 -0.01917 0.06672 -0.09222 -0.08040 54 1PY 0.03332 -0.00683 -0.36835 0.27127 -0.01107 55 1PZ 0.08618 -0.01694 -0.15561 0.12468 0.06371 56 18 H 1S -0.03711 0.07680 -0.32734 0.24073 -0.11218 57 19 H 1S -0.13454 0.07500 0.37111 -0.26073 -0.13491 51 52 53 54 55 V V V V V Eigenvalues -- 0.22269 0.23445 0.27922 0.28862 0.29452 1 1 C 1S -0.06598 0.06537 0.00019 0.00036 -0.00022 2 1PX 0.23151 -0.08304 -0.00006 -0.00026 0.00040 3 1PY 0.09716 0.01101 -0.00031 -0.00036 -0.00001 4 1PZ -0.11676 0.04230 -0.00020 0.00002 -0.00022 5 2 C 1S 0.33378 -0.08284 0.00020 -0.00010 0.00103 6 1PX 0.06569 -0.05640 -0.00080 -0.00074 0.00036 7 1PY -0.13559 -0.07495 0.00075 0.00016 0.00070 8 1PZ -0.03145 0.02732 -0.00008 0.00106 0.00105 9 3 C 1S -0.10991 0.05281 0.00039 0.00039 -0.00040 10 1PX 0.10475 -0.04256 -0.00055 -0.00100 -0.00022 11 1PY -0.00932 -0.06874 0.00024 -0.00008 -0.00009 12 1PZ -0.05264 0.02221 0.00129 0.00040 -0.00031 13 4 C 1S -0.27189 0.00652 0.00042 0.00034 0.00010 14 1PX -0.31717 0.09462 -0.00005 -0.00001 -0.00018 15 1PY -0.04130 0.02374 0.00024 0.00020 0.00008 16 1PZ 0.16102 -0.04825 -0.00025 -0.00047 0.00007 17 5 H 1S -0.06637 0.01778 -0.00022 -0.00016 -0.00007 18 6 H 1S -0.31919 0.00630 0.00024 0.00034 -0.00049 19 7 H 1S 0.05412 0.02043 -0.00025 0.00008 0.00037 20 8 H 1S 0.48294 -0.08792 -0.00028 -0.00030 0.00004 21 9 O 1S -0.00088 -0.00092 -0.06121 -0.00508 0.05251 22 1PX 0.00046 0.00547 -0.02397 -0.02908 -0.06413 23 1PY 0.00085 -0.00382 0.21590 0.02948 -0.13564 24 1PZ 0.00090 0.00724 0.05352 -0.04856 0.02842 25 10 S 1S 0.00193 0.00282 0.11293 0.00561 -0.07603 26 1PX 0.00204 -0.00961 -0.01148 0.01430 0.04414 27 1PY 0.00180 0.00689 0.00954 -0.00535 -0.05970 28 1PZ 0.00113 -0.00811 -0.00561 0.03863 -0.01701 29 1D 0 -0.00183 -0.00036 -0.23676 0.64282 0.67901 30 1D+1 -0.00425 0.01194 0.20058 -0.37947 0.48651 31 1D-1 -0.00350 -0.01589 -0.33964 0.44471 -0.48288 32 1D+2 -0.00154 0.00145 0.03709 -0.12865 0.08232 33 1D-2 -0.00130 -0.00416 0.81399 0.46260 -0.04770 34 11 O 1S 0.00029 0.00078 -0.06246 -0.00405 0.04776 35 1PX -0.00026 0.00576 -0.19147 -0.04695 0.10276 36 1PY -0.00083 -0.00426 0.05412 0.02715 0.06268 37 1PZ -0.00097 0.00922 0.11643 -0.06755 -0.05688 38 12 C 1S 0.00869 -0.08022 -0.00222 -0.00203 -0.00025 39 1PX 0.12103 -0.07240 -0.00175 0.00092 0.00183 40 1PY 0.11805 0.06424 -0.00301 -0.00012 0.00067 41 1PZ -0.07137 0.04252 -0.00464 0.00199 0.00197 42 13 C 1S 0.05846 -0.00867 -0.00185 -0.00228 0.00055 43 1PX -0.08172 0.18767 0.00114 0.00323 -0.00632 44 1PY 0.14046 0.10391 0.00015 0.00303 0.00240 45 1PZ 0.04723 -0.10257 0.00287 -0.00156 -0.00604 46 14 C 1S 0.00412 -0.12362 -0.00462 0.00459 0.00629 47 1PX -0.07203 0.06161 0.01473 -0.00534 -0.00793 48 1PY -0.09853 -0.03992 -0.00268 -0.00345 0.00085 49 1PZ 0.06959 -0.04409 0.01291 -0.00483 -0.01078 50 15 H 1S 0.09742 0.08821 0.00019 -0.00037 -0.00107 51 16 H 1S -0.09794 0.16197 -0.00250 -0.00300 -0.00073 52 17 C 1S 0.05760 0.54526 -0.00342 0.01735 -0.02033 53 1PX -0.04604 -0.11424 0.00341 -0.00930 0.02671 54 1PY -0.21518 -0.16247 -0.00309 0.00270 -0.01686 55 1PZ -0.01185 0.14770 -0.00341 -0.01917 0.02450 56 18 H 1S -0.23132 -0.52596 0.00038 -0.00586 0.00167 57 19 H 1S 0.05729 -0.41639 0.00569 -0.01263 0.00621 56 57 V V Eigenvalues -- 0.29986 0.33107 1 1 C 1S -0.00024 0.00002 2 1PX 0.00013 -0.00001 3 1PY 0.00028 0.00003 4 1PZ -0.00004 -0.00005 5 2 C 1S -0.00032 0.00008 6 1PX 0.00061 -0.00010 7 1PY -0.00030 -0.00008 8 1PZ -0.00129 -0.00007 9 3 C 1S -0.00068 -0.00004 10 1PX 0.00039 -0.00034 11 1PY 0.00011 -0.00012 12 1PZ -0.00017 0.00010 13 4 C 1S -0.00006 0.00005 14 1PX -0.00015 -0.00010 15 1PY 0.00007 0.00010 16 1PZ 0.00026 -0.00009 17 5 H 1S 0.00013 0.00000 18 6 H 1S 0.00011 -0.00003 19 7 H 1S 0.00040 0.00031 20 8 H 1S 0.00015 0.00000 21 9 O 1S 0.01085 0.08303 22 1PX -0.06214 -0.13171 23 1PY -0.00964 -0.15489 24 1PZ -0.12554 0.01929 25 10 S 1S -0.02176 0.01278 26 1PX 0.01510 -0.15755 27 1PY -0.00404 -0.14633 28 1PZ -0.00787 0.03561 29 1D 0 -0.05260 0.05487 30 1D+1 0.62902 -0.35389 31 1D-1 0.63331 -0.13996 32 1D+2 0.38422 0.82889 33 1D-2 0.09787 -0.00132 34 11 O 1S 0.01616 -0.10329 35 1PX 0.09200 -0.18483 36 1PY -0.01572 -0.14392 37 1PZ 0.11264 0.05083 38 12 C 1S 0.00030 0.00057 39 1PX 0.00267 0.00000 40 1PY 0.00078 0.00019 41 1PZ 0.00143 0.00105 42 13 C 1S 0.00331 0.00056 43 1PX -0.00090 0.00042 44 1PY -0.00166 0.00061 45 1PZ 0.00375 -0.00009 46 14 C 1S 0.01044 0.00993 47 1PX -0.01693 -0.01438 48 1PY -0.00527 -0.00403 49 1PZ -0.01610 -0.01950 50 15 H 1S -0.00146 0.00099 51 16 H 1S -0.00114 0.00091 52 17 C 1S -0.00292 0.00139 53 1PX -0.00340 -0.00028 54 1PY -0.01380 0.00131 55 1PZ 0.00655 -0.00044 56 18 H 1S -0.00592 -0.00057 57 19 H 1S 0.00064 -0.00133 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX 0.05070 0.99900 3 1PY -0.03948 -0.03976 1.00228 4 1PZ -0.02647 -0.03619 0.02006 0.94545 5 2 C 1S 0.31378 -0.43527 -0.14378 0.21743 1.11340 6 1PX 0.42429 -0.26114 -0.19420 0.57345 -0.02415 7 1PY 0.16753 -0.19667 0.04927 0.09481 -0.06220 8 1PZ -0.21145 0.57211 0.09305 0.59768 0.00726 9 3 C 1S 0.00214 0.00681 -0.00439 -0.00043 -0.02110 10 1PX 0.00123 0.01051 -0.01576 0.00691 0.00478 11 1PY 0.01137 0.00984 0.01811 -0.00654 0.01341 12 1PZ -0.00038 0.01117 0.00797 0.02951 -0.00128 13 4 C 1S 0.26756 0.08674 0.46769 -0.04191 0.00140 14 1PX -0.10454 0.11432 -0.14794 0.12914 0.00897 15 1PY -0.46472 -0.14732 -0.63391 0.06954 0.00441 16 1PZ 0.05173 0.12796 0.07216 0.30399 -0.00269 17 5 H 1S 0.57050 0.54109 -0.52120 -0.27330 -0.02009 18 6 H 1S -0.01507 0.01200 -0.00209 -0.00473 0.56826 19 7 H 1S 0.04822 0.01134 0.07230 -0.00687 0.00789 20 8 H 1S -0.01802 -0.00067 -0.01972 0.00087 0.03949 21 9 O 1S -0.00009 -0.00257 -0.00012 -0.00552 0.00119 22 1PX -0.00037 -0.01819 -0.00037 -0.03658 0.00201 23 1PY 0.00026 -0.00494 0.00005 -0.00949 0.00037 24 1PZ 0.00057 -0.02759 -0.00035 -0.05299 -0.00026 25 10 S 1S 0.00022 -0.01711 -0.00018 -0.03408 0.00229 26 1PX -0.00004 0.00156 -0.00027 0.00336 0.00417 27 1PY 0.00011 0.00445 0.00017 0.00994 -0.00259 28 1PZ -0.00124 0.02136 0.00013 0.03765 0.00742 29 1D 0 -0.00011 -0.00555 0.00007 -0.01160 0.00096 30 1D+1 -0.00015 0.00251 0.00011 0.00443 0.00131 31 1D-1 0.00011 -0.00668 -0.00008 -0.01314 0.00013 32 1D+2 0.00008 -0.00110 -0.00011 -0.00149 0.00031 33 1D-2 -0.00009 0.00303 -0.00011 0.00631 -0.00067 34 11 O 1S 0.00016 0.00104 -0.00007 0.00289 -0.00035 35 1PX 0.00071 0.00036 -0.00026 0.00365 -0.00348 36 1PY -0.00003 0.00191 -0.00010 0.00387 0.00086 37 1PZ 0.00075 -0.01868 -0.00021 -0.03484 -0.00402 38 12 C 1S -0.02494 0.00198 -0.01672 -0.01083 -0.01164 39 1PX -0.01486 -0.03113 -0.02138 -0.04749 0.00045 40 1PY 0.00873 -0.00781 -0.00797 0.01089 0.01700 41 1PZ 0.00858 -0.05159 0.01306 -0.10889 -0.00377 42 13 C 1S -0.00141 0.01417 -0.00458 -0.00983 0.27352 43 1PX -0.00012 0.01926 0.00604 0.01978 0.31101 44 1PY 0.00147 -0.02117 0.00802 0.00462 -0.30237 45 1PZ 0.00280 0.01189 -0.00269 0.04191 -0.17757 46 14 C 1S 0.00401 0.00215 0.00040 0.00805 0.02066 47 1PX 0.00488 -0.01448 0.00185 -0.02811 0.02437 48 1PY -0.00632 -0.00584 -0.00328 -0.01558 -0.02180 49 1PZ -0.00155 -0.01730 -0.00088 -0.03701 0.00127 50 15 H 1S -0.00145 -0.00085 0.00102 -0.00538 -0.00819 51 16 H 1S -0.00227 0.00462 -0.00289 0.00943 0.00351 52 17 C 1S 0.02298 -0.01817 -0.00852 0.03591 -0.02084 53 1PX 0.02794 -0.07583 -0.01304 -0.06657 -0.02582 54 1PY 0.00286 0.01101 -0.00093 0.03841 0.01990 55 1PZ -0.00743 -0.06904 0.00329 -0.15989 0.00926 56 18 H 1S 0.00472 -0.00719 0.00016 -0.00020 -0.01888 57 19 H 1S -0.00611 0.00173 0.00145 -0.01837 0.04981 6 7 8 9 10 6 1PX 1.01335 7 1PY 0.01872 1.07768 8 1PZ 0.03326 -0.01062 1.05535 9 3 C 1S -0.00155 -0.01509 0.00094 1.10996 10 1PX -0.07418 0.00829 -0.10981 0.00840 0.96136 11 1PY 0.00324 0.00655 -0.00250 0.06828 0.01266 12 1PZ -0.10635 -0.00240 -0.23134 -0.00672 -0.00563 13 4 C 1S -0.00531 -0.01281 0.00327 0.31371 0.31872 14 1PX 0.00502 -0.00469 -0.01956 -0.33561 -0.03066 15 1PY 0.02326 0.01954 -0.01123 0.33894 0.32724 16 1PZ -0.02074 0.00473 -0.02229 0.17326 0.46866 17 5 H 1S -0.01659 -0.00986 0.00834 0.03964 0.03434 18 6 H 1S -0.16806 -0.77526 0.08118 0.00865 -0.00228 19 7 H 1S -0.00001 0.00269 -0.00024 0.56936 0.14345 20 8 H 1S 0.04685 0.01824 -0.02255 -0.01779 -0.00424 21 9 O 1S 0.00261 0.00173 0.00891 0.00088 0.00226 22 1PX 0.00062 0.00324 0.00797 0.00588 0.00891 23 1PY 0.00217 0.00000 0.00523 -0.00018 0.00364 24 1PZ -0.00100 0.00172 -0.00126 0.00504 0.01359 25 10 S 1S 0.00203 0.00337 0.01259 0.00225 0.00701 26 1PX 0.00794 0.00357 0.02631 0.00210 -0.00214 27 1PY -0.00870 -0.00361 -0.02654 -0.00003 -0.00342 28 1PZ 0.01210 0.00526 0.04277 -0.00213 -0.00706 29 1D 0 -0.00094 0.00087 0.00064 0.00044 0.00316 30 1D+1 0.00231 0.00101 0.00761 -0.00038 0.00043 31 1D-1 0.00011 0.00057 0.00110 0.00065 0.00301 32 1D+2 0.00153 0.00008 0.00323 0.00112 0.00078 33 1D-2 -0.00222 -0.00091 -0.00688 0.00042 -0.00277 34 11 O 1S 0.00004 -0.00055 -0.00142 0.00037 -0.00119 35 1PX -0.00511 -0.00368 -0.02050 0.00054 -0.00365 36 1PY 0.00448 0.00091 0.01110 0.00028 0.00055 37 1PZ -0.00503 -0.00268 -0.01919 0.00137 0.00592 38 12 C 1S 0.01339 -0.02417 -0.00885 0.27547 -0.40865 39 1PX 0.00787 0.01458 0.00882 0.39482 -0.40591 40 1PY -0.02286 0.03140 0.01560 0.11904 -0.16320 41 1PZ 0.01263 -0.01388 0.01900 -0.22019 0.40139 42 13 C 1S -0.31510 0.32555 0.17394 -0.00899 0.01651 43 1PX -0.19605 0.32888 0.27162 -0.00540 0.00432 44 1PY 0.32296 -0.22867 -0.17248 -0.00963 0.02284 45 1PZ 0.29118 -0.18930 0.19620 -0.00363 0.00172 46 14 C 1S -0.02295 0.02401 0.00721 -0.01892 0.00664 47 1PX -0.00967 0.02884 0.04584 -0.02094 0.02552 48 1PY 0.02819 -0.02098 0.00136 -0.00712 -0.00384 49 1PZ 0.02125 0.00349 0.04758 0.01320 0.00920 50 15 H 1S 0.00885 -0.01159 -0.00471 -0.01832 0.01957 51 16 H 1S -0.00319 0.00443 0.00124 0.05164 -0.06511 52 17 C 1S 0.01760 0.00192 -0.00611 0.01972 -0.03068 53 1PX 0.01282 -0.02553 -0.02983 0.03155 -0.02784 54 1PY 0.00320 -0.00151 0.00606 0.01060 -0.01933 55 1PZ -0.02528 0.01293 -0.02869 -0.00118 0.02719 56 18 H 1S 0.01330 -0.01601 -0.00694 -0.00591 0.00926 57 19 H 1S -0.05528 0.04034 0.00934 0.00436 -0.00361 11 12 13 14 15 11 1PY 1.05514 12 1PZ -0.00504 0.94334 13 4 C 1S -0.35390 -0.16196 1.10554 14 1PX 0.32932 0.46637 0.06158 1.06684 15 1PY -0.22901 -0.16836 0.01327 0.01783 0.98727 16 1PZ -0.16640 0.64890 -0.03206 -0.00196 -0.01007 17 5 H 1S -0.03880 -0.01774 -0.01998 0.00604 0.02576 18 6 H 1S -0.00356 0.00045 0.04762 -0.01754 -0.07091 19 7 H 1S 0.78273 -0.07467 -0.01842 0.01466 -0.01098 20 8 H 1S 0.01425 0.00138 0.57190 0.68601 0.20659 21 9 O 1S -0.00061 0.00890 0.00019 -0.01034 0.00044 22 1PX -0.00275 0.03818 -0.00069 -0.00620 -0.00024 23 1PY 0.00030 0.00696 0.00040 -0.00354 0.00040 24 1PZ -0.00153 0.04360 -0.00038 -0.00664 -0.00011 25 10 S 1S -0.00106 0.02187 -0.00020 -0.00348 0.00037 26 1PX -0.00129 0.00411 -0.00012 -0.01493 0.00020 27 1PY 0.00033 -0.00862 0.00004 0.02064 -0.00066 28 1PZ 0.00002 -0.01968 0.00052 -0.02221 0.00115 29 1D 0 -0.00005 0.00749 -0.00007 0.00025 0.00009 30 1D+1 0.00013 -0.00042 0.00014 -0.00416 0.00026 31 1D-1 -0.00029 0.00861 -0.00002 -0.00333 0.00008 32 1D+2 -0.00046 0.00542 -0.00009 -0.00373 -0.00015 33 1D-2 -0.00022 -0.00397 -0.00021 0.00368 -0.00037 34 11 O 1S -0.00015 -0.00110 0.00000 0.00053 -0.00016 35 1PX -0.00003 -0.00595 0.00010 0.01045 -0.00068 36 1PY -0.00028 0.00290 -0.00008 -0.01071 0.00008 37 1PZ -0.00022 0.01558 -0.00018 0.01219 -0.00050 38 12 C 1S -0.14109 0.22376 -0.00228 0.01680 -0.00538 39 1PX -0.17547 0.37796 -0.00303 0.00760 -0.01116 40 1PY 0.03806 0.08627 -0.00119 0.01448 0.00448 41 1PZ 0.09701 0.13234 0.00454 -0.03158 0.00796 42 13 C 1S 0.01340 -0.00838 -0.02467 0.00947 0.01253 43 1PX -0.00731 -0.01058 -0.01573 -0.02150 0.01529 44 1PY 0.01664 -0.00921 -0.00077 0.00266 -0.02150 45 1PZ 0.00877 -0.01207 0.00936 -0.05821 -0.00840 46 14 C 1S -0.01133 -0.01187 0.02354 -0.01660 0.02233 47 1PX 0.00896 0.01918 0.02281 -0.06895 0.02364 48 1PY -0.00565 0.01953 -0.01521 -0.00301 -0.01585 49 1PZ -0.00501 0.04313 -0.00741 -0.07023 -0.00561 50 15 H 1S 0.00815 -0.00378 0.00406 -0.00404 0.00159 51 16 H 1S -0.01257 0.02043 -0.00793 0.00977 -0.00751 52 17 C 1S -0.01139 0.00673 0.00416 -0.00139 0.00036 53 1PX -0.01580 0.05164 0.00683 0.00450 -0.00266 54 1PY -0.00364 -0.00581 0.00385 -0.00327 -0.00125 55 1PZ 0.00031 0.05053 -0.00304 0.01423 0.00056 56 18 H 1S 0.00446 -0.00346 -0.00131 0.00104 -0.00156 57 19 H 1S -0.00290 0.00742 -0.00204 0.00702 0.00241 16 17 18 19 20 16 1PZ 1.06148 17 5 H 1S -0.00274 0.85873 18 6 H 1S 0.00733 -0.01474 0.83942 19 7 H 1S -0.00789 -0.01430 0.01116 0.85668 20 8 H 1S -0.34803 -0.01126 -0.01187 -0.01429 0.84551 21 9 O 1S -0.02028 0.00041 -0.00046 -0.00051 0.00020 22 1PX -0.01407 0.00061 -0.00116 0.00018 0.00140 23 1PY -0.00629 0.00003 -0.00016 -0.00042 -0.00012 24 1PZ -0.01520 -0.00014 -0.00226 -0.00091 0.00113 25 10 S 1S -0.00738 0.00057 -0.00061 -0.00058 0.00056 26 1PX -0.03000 0.00078 0.00107 -0.00020 0.00063 27 1PY 0.04099 -0.00089 0.00017 0.00096 -0.00021 28 1PZ -0.04183 0.00190 0.00151 -0.00094 -0.00068 29 1D 0 0.00036 0.00021 -0.00021 -0.00021 0.00006 30 1D+1 -0.00770 0.00030 0.00025 -0.00020 -0.00016 31 1D-1 -0.00692 0.00008 -0.00053 -0.00035 0.00020 32 1D+2 -0.00787 -0.00004 0.00000 -0.00003 0.00031 33 1D-2 0.00663 -0.00021 0.00017 0.00038 0.00016 34 11 O 1S 0.00092 -0.00019 0.00014 0.00015 0.00011 35 1PX 0.02032 -0.00114 -0.00025 0.00049 0.00014 36 1PY -0.02150 0.00021 0.00007 -0.00002 0.00020 37 1PZ 0.02310 -0.00103 -0.00146 0.00001 0.00037 38 12 C 1S -0.01016 0.00585 0.04010 -0.01692 0.05014 39 1PX -0.02695 0.00546 -0.01193 -0.02679 0.06147 40 1PY -0.01133 -0.00079 -0.05780 0.00002 0.01786 41 1PZ -0.03188 -0.00375 0.01000 0.01404 -0.03537 42 13 C 1S -0.01309 0.05056 -0.01412 0.04041 0.00660 43 1PX -0.05548 0.04830 -0.01811 0.01217 0.00547 44 1PY -0.00701 -0.04609 0.00345 0.05804 -0.00031 45 1PZ -0.10301 -0.02876 0.01276 -0.00043 -0.00452 46 14 C 1S 0.02479 0.00550 -0.00654 -0.01189 -0.00659 47 1PX -0.08819 0.00661 -0.00778 -0.00805 -0.00744 48 1PY -0.04645 -0.00398 0.00674 0.01020 0.00556 49 1PZ -0.15376 0.00052 -0.00233 -0.00325 0.00347 50 15 H 1S 0.00334 -0.00081 0.00930 0.01977 -0.00373 51 16 H 1S -0.00518 0.00041 -0.00247 0.00435 0.01087 52 17 C 1S 0.00105 -0.00759 -0.01000 -0.00775 0.00514 53 1PX 0.01218 -0.01229 -0.01205 -0.01133 0.00773 54 1PY -0.00159 -0.00105 -0.00586 -0.00586 0.00118 55 1PZ 0.02278 0.00396 -0.00368 0.00075 0.00003 56 18 H 1S -0.00063 -0.00414 0.01838 0.00903 -0.00016 57 19 H 1S 0.01098 0.01036 0.00380 -0.00294 0.00082 21 22 23 24 25 21 9 O 1S 1.88482 22 1PX 0.08249 1.62247 23 1PY 0.21816 -0.14141 1.50554 24 1PZ -0.01631 -0.05334 0.01900 1.62596 25 10 S 1S 0.05191 -0.13725 -0.14129 0.03051 1.88048 26 1PX 0.10924 0.39213 -0.29698 0.02152 0.14692 27 1PY 0.32590 -0.41337 -0.57092 -0.04523 -0.16450 28 1PZ 0.03452 -0.00042 -0.13784 0.57907 -0.15669 29 1D 0 -0.06598 -0.00844 0.20344 0.00847 0.09422 30 1D+1 -0.00550 -0.04429 0.01432 0.15397 0.02703 31 1D-1 -0.01075 -0.01400 0.01298 0.23786 0.03317 32 1D+2 -0.05013 0.27387 0.06459 -0.01057 -0.00509 33 1D-2 0.09103 0.13280 -0.35162 -0.05027 -0.15346 34 11 O 1S 0.04256 0.06758 -0.07506 -0.04426 0.06716 35 1PX 0.06492 0.06190 -0.06698 -0.16090 0.14882 36 1PY -0.07695 0.26400 0.10468 -0.05426 0.13384 37 1PZ -0.05421 -0.08063 0.11878 -0.22088 -0.00656 38 12 C 1S -0.00130 -0.00839 0.00748 -0.00100 -0.00045 39 1PX 0.03018 0.01025 0.00632 0.02387 0.00495 40 1PY 0.00658 0.00013 0.00745 0.00517 0.00349 41 1PZ 0.05917 0.02292 0.02027 0.04776 0.01327 42 13 C 1S -0.00249 -0.01264 0.00503 -0.00824 -0.00580 43 1PX 0.00522 0.04642 0.00826 0.06190 0.04062 44 1PY -0.00200 -0.00576 -0.00239 -0.01371 -0.00690 45 1PZ 0.00705 0.08112 0.02263 0.12227 0.08097 46 14 C 1S -0.00929 0.03924 0.02072 0.02595 0.01087 47 1PX -0.02941 -0.11970 -0.07002 -0.15464 -0.05903 48 1PY -0.01447 -0.05406 -0.01284 -0.06282 -0.02218 49 1PZ -0.04739 -0.16398 -0.08652 -0.20572 -0.08670 50 15 H 1S 0.00147 0.00822 0.00552 0.00529 0.00534 51 16 H 1S -0.00457 -0.00091 0.01002 0.01232 0.00506 52 17 C 1S 0.00576 -0.01794 0.01488 -0.03517 0.00962 53 1PX -0.01833 0.01105 -0.02992 0.03474 -0.04400 54 1PY 0.00155 -0.00045 0.02561 -0.02295 0.02681 55 1PZ -0.03310 0.01857 -0.04545 0.00747 -0.07133 56 18 H 1S 0.00502 -0.00717 -0.01423 -0.00059 0.00029 57 19 H 1S -0.00353 -0.01256 0.00382 -0.03785 0.00038 26 27 28 29 30 26 1PX 0.80206 27 1PY -0.06078 0.82767 28 1PZ -0.03566 0.03405 0.81828 29 1D 0 0.07394 -0.08246 -0.02218 0.07276 30 1D+1 0.06192 -0.01709 -0.05475 0.00432 0.05373 31 1D-1 0.02103 0.01220 0.01417 0.00920 0.03958 32 1D+2 -0.07134 -0.06764 0.01418 0.00035 -0.01440 33 1D-2 -0.05438 0.06059 0.07139 -0.11012 -0.02984 34 11 O 1S -0.32791 -0.10309 0.11865 -0.05296 -0.04552 35 1PX -0.46155 -0.24994 0.42644 -0.12552 -0.17342 36 1PY -0.38060 0.42837 0.15143 0.04255 -0.07156 37 1PZ 0.37160 0.08183 0.46781 0.19192 -0.16064 38 12 C 1S -0.00314 0.00534 -0.00280 0.00031 -0.00027 39 1PX 0.03335 -0.06315 0.04864 0.00072 0.00907 40 1PY -0.00256 -0.00590 0.00815 0.00236 0.00258 41 1PZ 0.05996 -0.10716 0.09293 0.00235 0.01888 42 13 C 1S 0.01288 0.00187 0.00515 -0.00471 -0.00050 43 1PX -0.03052 -0.00690 -0.05126 0.01821 -0.00944 44 1PY 0.00567 0.00482 0.01121 -0.00205 0.00228 45 1PZ -0.03289 -0.01014 -0.09946 0.02832 -0.01621 46 14 C 1S -0.00327 0.02827 -0.02221 0.00168 -0.00390 47 1PX 0.00486 -0.01467 0.06381 -0.02178 0.00341 48 1PY 0.00301 -0.00230 0.02528 -0.01061 0.00065 49 1PZ 0.00868 -0.00492 0.05774 -0.03033 -0.00277 50 15 H 1S 0.00481 0.01379 0.00758 -0.00337 0.00051 51 16 H 1S -0.00539 0.03018 -0.01892 0.00078 -0.00524 52 17 C 1S 0.06331 -0.04584 0.09605 -0.00085 0.02118 53 1PX -0.09442 0.09155 -0.17310 -0.00667 -0.03376 54 1PY 0.06355 -0.02125 0.09988 0.00883 0.02328 55 1PZ -0.18033 0.14917 -0.21181 0.01041 -0.04191 56 18 H 1S 0.00339 -0.01821 0.00549 -0.00590 -0.00117 57 19 H 1S 0.00780 0.00676 0.06631 0.00875 0.01164 31 32 33 34 35 31 1D-1 0.04770 32 1D+2 0.00165 0.09635 33 1D-2 -0.03319 -0.00363 0.20284 34 11 O 1S -0.02384 0.04776 0.08510 1.87490 35 1PX -0.13325 0.03628 0.30142 -0.23092 1.49498 36 1PY 0.02735 0.27648 -0.17058 -0.09832 -0.12709 37 1PZ -0.09076 -0.09567 -0.17808 0.07405 0.02044 38 12 C 1S -0.00044 -0.00299 -0.00293 0.00018 0.00153 39 1PX 0.01135 0.01282 -0.00678 -0.00233 -0.02390 40 1PY 0.00197 -0.00141 -0.00463 -0.00203 -0.00525 41 1PZ 0.01967 0.01959 -0.01793 -0.00448 -0.04479 42 13 C 1S -0.00155 0.00374 0.00161 0.00483 0.01055 43 1PX 0.01667 -0.00756 -0.00641 -0.00963 -0.00843 44 1PY -0.00355 0.00022 0.00177 0.00105 -0.00160 45 1PZ 0.03201 -0.00272 -0.01132 -0.00947 0.00372 46 14 C 1S -0.00314 -0.00206 0.00208 0.00165 0.00516 47 1PX -0.01664 -0.00993 0.01254 0.00293 0.00614 48 1PY -0.00768 -0.00413 0.00754 0.00132 0.00188 49 1PZ -0.03187 -0.01049 0.02401 0.00813 0.01966 50 15 H 1S -0.00066 -0.00228 0.00414 0.00079 -0.00047 51 16 H 1S -0.00656 -0.00331 0.00361 0.00240 0.01061 52 17 C 1S -0.01117 0.00798 -0.01162 -0.00024 -0.02977 53 1PX 0.01285 -0.01002 0.02495 0.00368 0.05041 54 1PY -0.00346 0.01664 -0.01051 0.00190 -0.02361 55 1PZ 0.00934 -0.02839 0.04110 -0.00690 0.05405 56 18 H 1S -0.00449 -0.00687 0.00008 0.00019 -0.00190 57 19 H 1S -0.00953 0.00067 0.00096 0.00003 -0.00953 36 37 38 39 40 36 1PY 1.62549 37 1PZ 0.02686 1.63780 38 12 C 1S -0.00202 0.00028 1.08698 39 1PX 0.02955 -0.02536 0.01383 0.99504 40 1PY -0.00093 -0.00129 -0.01132 0.00746 0.97831 41 1PZ 0.05039 -0.04870 0.01260 0.04875 0.00803 42 13 C 1S 0.00288 -0.00465 0.28288 -0.08590 -0.46571 43 1PX -0.01429 0.04997 0.10790 0.12075 -0.15466 44 1PY 0.00033 -0.01088 0.46475 -0.13881 -0.61288 45 1PZ -0.02322 0.09541 -0.02165 0.12733 0.04381 46 14 C 1S -0.00991 0.00805 0.31522 -0.34709 0.33929 47 1PX 0.00809 -0.04006 0.35067 -0.04610 0.37978 48 1PY 0.00192 -0.01701 -0.35371 0.40482 -0.22687 49 1PZ 0.00762 -0.05010 -0.11065 0.36944 -0.07642 50 15 H 1S -0.00377 -0.00341 -0.01222 0.01810 -0.00818 51 16 H 1S -0.00881 0.01090 -0.01392 0.01194 -0.02411 52 17 C 1S 0.02017 -0.05177 -0.01347 0.00571 0.01774 53 1PX -0.02669 0.06767 -0.01635 -0.00248 0.03189 54 1PY 0.00497 -0.04616 -0.02584 -0.00265 0.03148 55 1PZ -0.06215 0.08038 -0.00013 -0.01906 -0.00559 56 18 H 1S 0.00630 -0.00007 0.05045 -0.01592 -0.06755 57 19 H 1S -0.00263 -0.02635 -0.01459 -0.00768 0.01758 41 42 43 44 45 41 1PZ 1.08218 42 13 C 1S 0.06593 1.08877 43 1PX 0.14065 0.01596 0.90551 44 1PY 0.09141 0.00353 0.00242 0.92934 45 1PZ 0.34322 0.01260 -0.04193 0.00572 0.87189 46 14 C 1S 0.10119 -0.01042 -0.00722 -0.01085 -0.01442 47 1PX 0.46165 -0.00585 0.02441 -0.02209 0.04412 48 1PY -0.01859 0.02078 0.02997 0.01626 0.01851 49 1PZ 0.56399 -0.01173 0.02955 -0.01711 0.05235 50 15 H 1S -0.01444 0.05114 0.01685 0.06802 0.00625 51 16 H 1S -0.00599 -0.01517 -0.01395 -0.01750 -0.02007 52 17 C 1S -0.00493 0.31393 -0.45805 -0.14871 0.11805 53 1PX -0.02560 0.46212 -0.32973 -0.23877 0.51905 54 1PY 0.00480 0.16253 -0.25832 0.05936 -0.02928 55 1PZ -0.04579 -0.15332 0.43622 0.02541 0.54203 56 18 H 1S 0.00889 -0.00500 0.01296 -0.01676 0.00697 57 19 H 1S -0.02795 -0.00588 0.02336 0.01160 0.04286 46 47 48 49 50 46 14 C 1S 1.13749 47 1PX -0.02482 0.96651 48 1PY 0.04821 0.02250 1.06761 49 1PZ 0.03906 -0.13258 -0.06526 0.91758 50 15 H 1S 0.55478 0.11457 0.77334 -0.22025 0.85224 51 16 H 1S 0.55932 -0.61350 -0.16694 0.49687 -0.00802 52 17 C 1S -0.02337 0.03056 0.01840 0.02293 0.00842 53 1PX 0.01417 -0.09526 -0.03108 -0.10864 -0.00564 54 1PY -0.02088 0.04448 0.01606 0.04718 0.00552 55 1PZ 0.01117 -0.13513 -0.05910 -0.22855 0.00087 56 18 H 1S 0.00983 -0.01074 -0.00590 -0.00547 0.00396 57 19 H 1S 0.00272 -0.01559 -0.01664 -0.01261 -0.00043 51 52 53 54 55 51 16 H 1S 0.85241 52 17 C 1S 0.00305 1.12852 53 1PX 0.00265 -0.06683 1.08293 54 1PY 0.01361 -0.01290 -0.03998 1.17444 55 1PZ 0.00393 -0.00977 0.03891 0.00713 1.15754 56 18 H 1S 0.00051 0.54951 -0.16711 -0.79244 -0.00503 57 19 H 1S 0.04286 0.55013 -0.45201 0.46116 0.47587 56 57 56 18 H 1S 0.82331 57 19 H 1S 0.01839 0.82143 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX 0.00000 0.99900 3 1PY 0.00000 0.00000 1.00228 4 1PZ 0.00000 0.00000 0.00000 0.94545 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11340 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 30 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 6 7 8 9 10 6 1PX 1.01335 7 1PY 0.00000 1.07768 8 1PZ 0.00000 0.00000 1.05535 9 3 C 1S 0.00000 0.00000 0.00000 1.10996 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96136 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 30 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 11 12 13 14 15 11 1PY 1.05514 12 1PZ 0.00000 0.94334 13 4 C 1S 0.00000 0.00000 1.10554 14 1PX 0.00000 0.00000 0.00000 1.06684 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98727 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 30 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 16 17 18 19 20 16 1PZ 1.06148 17 5 H 1S 0.00000 0.85873 18 6 H 1S 0.00000 0.00000 0.83942 19 7 H 1S 0.00000 0.00000 0.00000 0.85668 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84551 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 30 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 21 22 23 24 25 21 9 O 1S 1.88482 22 1PX 0.00000 1.62247 23 1PY 0.00000 0.00000 1.50554 24 1PZ 0.00000 0.00000 0.00000 1.62596 25 10 S 1S 0.00000 0.00000 0.00000 0.00000 1.88048 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 30 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 26 27 28 29 30 26 1PX 0.80206 27 1PY 0.00000 0.82767 28 1PZ 0.00000 0.00000 0.81828 29 1D 0 0.00000 0.00000 0.00000 0.07276 30 1D+1 0.00000 0.00000 0.00000 0.00000 0.05373 31 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 31 32 33 34 35 31 1D-1 0.04770 32 1D+2 0.00000 0.09635 33 1D-2 0.00000 0.00000 0.20284 34 11 O 1S 0.00000 0.00000 0.00000 1.87490 35 1PX 0.00000 0.00000 0.00000 0.00000 1.49498 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PY 1.62549 37 1PZ 0.00000 1.63780 38 12 C 1S 0.00000 0.00000 1.08698 39 1PX 0.00000 0.00000 0.00000 0.99504 40 1PY 0.00000 0.00000 0.00000 0.00000 0.97831 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.08218 42 13 C 1S 0.00000 1.08877 43 1PX 0.00000 0.00000 0.90551 44 1PY 0.00000 0.00000 0.00000 0.92934 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.87189 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 14 C 1S 1.13749 47 1PX 0.00000 0.96651 48 1PY 0.00000 0.00000 1.06761 49 1PZ 0.00000 0.00000 0.00000 0.91758 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.85224 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 16 H 1S 0.85241 52 17 C 1S 0.00000 1.12852 53 1PX 0.00000 0.00000 1.08293 54 1PY 0.00000 0.00000 0.00000 1.17444 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.15754 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 0.82331 57 19 H 1S 0.00000 0.82143 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99900 3 1PY 1.00228 4 1PZ 0.94545 5 2 C 1S 1.11340 6 1PX 1.01335 7 1PY 1.07768 8 1PZ 1.05535 9 3 C 1S 1.10996 10 1PX 0.96136 11 1PY 1.05514 12 1PZ 0.94334 13 4 C 1S 1.10554 14 1PX 1.06684 15 1PY 0.98727 16 1PZ 1.06148 17 5 H 1S 0.85873 18 6 H 1S 0.83942 19 7 H 1S 0.85668 20 8 H 1S 0.84551 21 9 O 1S 1.88482 22 1PX 1.62247 23 1PY 1.50554 24 1PZ 1.62596 25 10 S 1S 1.88048 26 1PX 0.80206 27 1PY 0.82767 28 1PZ 0.81828 29 1D 0 0.07276 30 1D+1 0.05373 31 1D-1 0.04770 32 1D+2 0.09635 33 1D-2 0.20284 34 11 O 1S 1.87490 35 1PX 1.49498 36 1PY 1.62549 37 1PZ 1.63780 38 12 C 1S 1.08698 39 1PX 0.99504 40 1PY 0.97831 41 1PZ 1.08218 42 13 C 1S 1.08877 43 1PX 0.90551 44 1PY 0.92934 45 1PZ 0.87189 46 14 C 1S 1.13749 47 1PX 0.96651 48 1PY 1.06761 49 1PZ 0.91758 50 15 H 1S 0.85224 51 16 H 1S 0.85241 52 17 C 1S 1.12852 53 1PX 1.08293 54 1PY 1.17444 55 1PZ 1.15754 56 18 H 1S 0.82331 57 19 H 1S 0.82143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055115 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259782 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.069793 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.221129 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858726 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839415 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.856676 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845515 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.638792 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 4.801861 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.633156 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142518 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.795509 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089197 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852235 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852406 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543435 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823312 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 H 0.000000 8 H 0.000000 9 O 0.000000 10 S 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.821427 Mulliken charges: 1 1 C -0.055115 2 C -0.259782 3 C -0.069793 4 C -0.221129 5 H 0.141274 6 H 0.160585 7 H 0.143324 8 H 0.154485 9 O -0.638792 10 S 1.198139 11 O -0.633156 12 C -0.142518 13 C 0.204491 14 C -0.089197 15 H 0.147765 16 H 0.147594 17 C -0.543435 18 H 0.176688 19 H 0.178573 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086159 2 C -0.099197 3 C 0.073531 4 C -0.066643 9 O -0.638792 10 S 1.198139 11 O -0.633156 12 C -0.142518 13 C 0.204491 14 C 0.206161 17 C -0.188174 APT charges: 1 1 C -0.055115 2 C -0.259782 3 C -0.069793 4 C -0.221129 5 H 0.141274 6 H 0.160585 7 H 0.143324 8 H 0.154485 9 O -0.638792 10 S 1.198139 11 O -0.633156 12 C -0.142518 13 C 0.204491 14 C -0.089197 15 H 0.147765 16 H 0.147594 17 C -0.543435 18 H 0.176688 19 H 0.178573 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086159 2 C -0.099197 3 C 0.073531 4 C -0.066643 9 O -0.638792 10 S 1.198139 11 O -0.633156 12 C -0.142518 13 C 0.204491 14 C 0.206161 17 C -0.188174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8203 Y= 0.5582 Z= -0.3796 Tot= 2.9000 N-N= 3.373132853447D+02 E-N=-6.031433517248D+02 KE=-3.430468231996D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168738 -0.903623 2 O -1.101676 -1.079819 3 O -1.080570 -0.893096 4 O -1.018450 -1.014052 5 O -0.992434 -1.003334 6 O -0.905683 -0.908852 7 O -0.848906 -0.859792 8 O -0.775895 -0.777237 9 O -0.747676 -0.660443 10 O -0.716777 -0.679375 11 O -0.636858 -0.621372 12 O -0.613534 -0.578998 13 O -0.593757 -0.609628 14 O -0.561403 -0.453667 15 O -0.544896 -0.420809 16 O -0.540177 -0.425685 17 O -0.531518 -0.525534 18 O -0.518629 -0.427122 19 O -0.513118 -0.530807 20 O -0.496816 -0.469519 21 O -0.481659 -0.445768 22 O -0.457805 -0.442639 23 O -0.443669 -0.332505 24 O -0.436214 -0.436613 25 O -0.427618 -0.277559 26 O -0.401417 -0.384035 27 O -0.380391 -0.366198 28 O -0.343878 -0.288715 29 O -0.312834 -0.335543 30 V -0.038822 -0.289050 31 V -0.013122 -0.177983 32 V 0.022817 -0.163542 33 V 0.030634 -0.239005 34 V 0.040737 -0.195666 35 V 0.088666 -0.205882 36 V 0.100919 -0.068863 37 V 0.138643 -0.214490 38 V 0.140114 -0.210253 39 V 0.156065 -0.225794 40 V 0.165490 -0.197082 41 V 0.179587 -0.216207 42 V 0.185506 -0.207824 43 V 0.189863 -0.214368 44 V 0.203150 -0.217395 45 V 0.205691 -0.239002 46 V 0.209843 -0.244567 47 V 0.210879 -0.255898 48 V 0.212359 -0.238427 49 V 0.219695 -0.221971 50 V 0.221229 -0.212581 51 V 0.222686 -0.224492 52 V 0.234451 -0.256045 53 V 0.279223 -0.063805 54 V 0.288625 -0.119637 55 V 0.294518 -0.095717 56 V 0.299864 -0.102748 57 V 0.331070 -0.035813 Total kinetic energy from orbitals=-3.430468231996D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.260 14.941 106.598 -18.813 -1.834 37.924 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 0.000000318 -0.000000196 -0.000000037 2 6 -0.000000498 0.000000120 -0.000000208 3 6 0.000000254 0.000001165 -0.000000071 4 6 -0.000000123 -0.000000127 -0.000000395 5 1 0.000000032 -0.000000028 -0.000000031 6 1 0.000000071 0.000000026 -0.000000074 7 1 0.000000002 -0.000000213 0.000000162 8 1 0.000000007 -0.000000044 0.000000035 9 8 0.000002234 0.000000111 0.000004109 10 16 -0.000002329 0.000001189 -0.000011929 11 8 0.000006736 -0.000001623 0.000006390 12 6 -0.000000857 -0.000000317 0.000000613 13 6 0.000005220 0.000001423 -0.000002405 14 6 -0.000000351 -0.000000344 0.000000236 15 1 -0.000000850 -0.000000833 -0.000000496 16 1 0.000000338 0.000000581 -0.000000695 17 6 -0.000010783 -0.000001166 0.000002767 18 1 -0.000000206 -0.000000227 -0.000000186 19 1 0.000000785 0.000000503 0.000002213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011929 RMS 0.000002754 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 0.2693 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 2.766649 -1.137239 -0.432205 2 6 0 1.612261 -1.553241 0.144141 3 6 0 2.175178 1.198072 -0.124572 4 6 0 3.057763 0.272185 -0.573750 5 1 0 3.505208 -1.847583 -0.804378 6 1 0 1.384362 -2.612414 0.255911 7 1 0 2.372702 2.265528 -0.228878 8 1 0 3.994839 0.555403 -1.047614 9 8 0 -1.399430 1.190545 -0.523112 10 16 0 -1.930326 -0.169363 -0.579374 11 8 0 -3.206544 -0.647343 -0.148452 12 6 0 0.931695 0.813414 0.528680 13 6 0 0.632398 -0.604017 0.661514 14 6 0 -0.011646 1.761315 0.853734 15 1 0 0.093607 2.799044 0.557737 16 1 0 -0.818391 1.591762 1.558816 17 6 0 -0.594544 -1.039222 1.109743 18 1 0 -0.849559 -2.091351 1.130164 19 1 0 -1.197531 -0.470677 1.810959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355671 0.000000 3 C 2.428611 2.821135 0.000000 4 C 1.446118 2.436601 1.355723 0.000000 5 H 1.090216 2.137656 3.392217 2.178718 0.000000 6 H 2.135501 1.089164 3.910238 3.436499 2.491419 7 H 3.431524 3.911573 1.090576 2.135805 4.304817 8 H 2.179958 3.397549 2.139205 1.087599 2.464396 9 O 4.773160 4.128422 3.596764 4.551101 5.776228 10 S 4.797918 3.871500 4.351079 5.007597 5.693161 11 O 5.999962 4.911938 5.689381 6.345703 6.849703 12 C 2.845242 2.492408 1.456348 2.455289 3.934580 13 C 2.456740 1.459051 2.499125 2.859371 3.456636 14 C 4.215943 3.758574 2.461000 3.698174 5.304879 15 H 4.859986 4.628148 2.713226 4.056045 5.923303 16 H 4.925863 4.219054 3.456912 4.616676 6.008934 17 C 3.699301 2.463045 3.768339 4.230045 4.596224 18 H 4.053182 2.705986 4.641519 4.874094 4.771359 19 H 4.603348 3.441680 4.231568 4.934188 5.554423 6 7 8 9 10 6 H 0.000000 7 H 5.000616 0.000000 8 H 4.306836 2.495232 0.000000 9 O 4.776910 3.933337 5.456798 0.000000 10 S 4.201590 4.956571 5.987664 1.460947 0.000000 11 O 5.010133 6.294384 7.356290 2.604585 1.429297 12 C 3.466354 2.181520 3.454580 2.585080 3.222546 13 C 2.182573 3.472138 3.946059 2.958398 2.880327 14 C 4.629875 2.666719 4.595788 2.036524 3.076142 15 H 5.571447 2.469348 4.778147 2.446357 3.768390 16 H 4.921867 3.719259 5.570880 2.198410 2.984931 17 C 2.668339 4.638731 5.315962 2.878527 2.322517 18 H 2.454837 5.586801 5.934325 3.715713 2.790093 19 H 3.697484 4.939060 6.015396 2.871987 2.518228 11 12 13 14 15 11 O 0.000000 12 C 4.440421 0.000000 13 C 3.923697 1.454763 0.000000 14 C 4.124729 1.376252 2.458971 0.000000 15 H 4.823617 2.155449 3.447011 1.084238 0.000000 16 H 3.692103 2.174812 2.780537 1.084771 1.814229 17 C 2.925606 2.469676 1.376844 2.871989 3.938342 18 H 3.045554 3.460102 2.151277 3.952410 5.013301 19 H 2.811874 2.797630 2.165097 2.702664 3.732114 16 17 18 19 16 H 0.000000 17 C 2.678404 0.000000 18 H 3.708103 1.082786 0.000000 19 H 2.112102 1.085606 1.791969 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): 2.0253321 0.6934655 0.5933271 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 337.6666359023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.089564 0.002000 0.034228 Rot= 1.000000 0.000041 0.000020 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392392340893E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9999 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=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-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 0.000160148 0.000280745 0.000022714 2 6 -0.000267154 0.000150661 0.000259621 3 6 -0.000480992 -0.000000981 0.000211409 4 6 0.000014984 -0.000252925 0.000087490 5 1 -0.000005187 0.000003282 0.000008763 6 1 -0.000003841 0.000008957 0.000009988 7 1 -0.000025711 -0.000005883 0.000006129 8 1 -0.000005865 0.000011819 0.000018373 9 8 0.002291154 0.001039262 0.002080135 10 16 0.001712000 -0.001072087 0.001843325 11 8 0.000135750 0.000376353 0.000190110 12 6 0.000236552 -0.000751425 -0.000499792 13 6 0.000451095 0.000342164 -0.000529879 14 6 -0.002605986 -0.000547187 -0.001912611 15 1 -0.000154585 -0.000075698 -0.000174413 16 1 0.000187179 0.000058137 0.000052505 17 6 -0.001710585 0.000531233 -0.001632461 18 1 -0.000046809 0.000019502 -0.000086741 19 1 0.000117853 -0.000115931 0.000045335 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605986 RMS 0.000807650 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 = 0.000003630 at pt 43 Maximum DWI gradient std dev = 0.070900662 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.26919 # 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 2.767229 -1.135815 -0.431803 2 6 0 1.611195 -1.552113 0.145588 3 6 0 2.172509 1.197589 -0.123403 4 6 0 3.057622 0.271197 -0.572948 5 1 0 3.504716 -1.847541 -0.803629 6 1 0 1.383901 -2.611331 0.257079 7 1 0 2.370373 2.264890 -0.227779 8 1 0 3.994415 0.556628 -1.045882 9 8 0 -1.386528 1.195057 -0.510671 10 16 0 -1.924899 -0.171653 -0.573894 11 8 0 -3.205919 -0.645293 -0.147329 12 6 0 0.931369 0.809644 0.525480 13 6 0 0.633518 -0.602313 0.658351 14 6 0 -0.029071 1.755662 0.838074 15 1 0 0.075629 2.792202 0.535934 16 1 0 -0.814782 1.591120 1.568635 17 6 0 -0.605466 -1.034676 1.096228 18 1 0 -0.855414 -2.088194 1.119408 19 1 0 -1.193146 -0.474637 1.817470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357608 0.000000 3 C 2.427669 2.819271 0.000000 4 C 1.443583 2.435756 1.357837 0.000000 5 H 1.090273 2.138624 3.392684 2.177649 0.000000 6 H 2.136657 1.089053 3.908266 3.435005 2.491251 7 H 3.429856 3.909637 1.090493 2.136882 4.304698 8 H 2.178862 3.397959 2.140360 1.087528 2.465466 9 O 4.763704 4.118732 3.580045 4.539589 5.767798 10 S 4.792271 3.863584 4.343560 5.002163 5.687011 11 O 6.000002 4.910469 5.685443 6.344529 6.848996 12 C 2.841053 2.486840 1.453264 2.453043 3.930557 13 C 2.454747 1.456330 2.493848 2.855766 3.454237 14 C 4.218118 3.756512 2.466341 3.704362 5.307157 15 H 4.859068 4.624219 2.715588 4.059233 5.922861 16 H 4.926330 4.217859 3.455685 4.617801 6.009167 17 C 3.704076 2.466788 3.766650 4.231982 4.600414 18 H 4.054235 2.705525 4.637808 4.872642 4.771448 19 H 4.602277 3.438091 4.229770 4.933498 5.552020 6 7 8 9 10 6 H 0.000000 7 H 4.998575 0.000000 8 H 4.306792 2.494987 0.000000 9 O 4.770043 3.916488 5.445051 0.000000 10 S 4.194127 4.950343 5.982595 1.470284 0.000000 11 O 5.009521 6.290522 7.355054 2.613252 1.430840 12 C 3.461199 2.180796 3.451875 2.568034 3.214006 13 C 2.181799 3.467383 3.942484 2.945800 2.872175 14 C 4.626519 2.674451 4.601675 1.994011 3.049976 15 H 5.566643 2.475311 4.780880 2.405028 3.744098 16 H 4.920872 3.718370 5.570838 2.192549 2.988336 17 C 2.673499 4.636351 5.317874 2.857252 2.296740 18 H 2.455975 5.583005 5.933329 3.703913 2.772038 19 H 3.693434 4.938291 6.014406 2.871500 2.519103 11 12 13 14 15 11 O 0.000000 12 C 4.436966 0.000000 13 C 3.923295 1.449135 0.000000 14 C 4.102190 1.383875 2.455885 0.000000 15 H 4.801227 2.159384 3.442232 1.084743 0.000000 16 H 3.696432 2.178972 2.781607 1.085418 1.817113 17 C 2.908678 2.467617 1.383386 2.860919 3.927189 18 H 3.035039 3.455837 2.153446 3.941727 5.002554 19 H 2.817945 2.798603 2.167155 2.699725 3.731536 16 17 18 19 16 H 0.000000 17 C 2.676151 0.000000 18 H 3.706859 1.083010 0.000000 19 H 2.114812 1.085910 1.790229 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): 2.0384847 0.6958583 0.5945850 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 337.9838140066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= -0.000205 -0.000077 -0.000121 Rot= 1.000000 0.000031 0.000004 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464404348196E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 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=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-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 0.000317536 0.000586196 0.000061469 2 6 -0.000514691 0.000378055 0.000574484 3 6 -0.001005124 -0.000076990 0.000499583 4 6 0.000018858 -0.000514186 0.000222876 5 1 -0.000016169 0.000003565 0.000016027 6 1 -0.000011956 0.000025526 0.000026042 7 1 -0.000060131 -0.000016166 0.000024320 8 1 -0.000012224 0.000030934 0.000040142 9 8 0.005691391 0.002446621 0.005285404 10 16 0.004317311 -0.002401407 0.004552943 11 8 0.000246222 0.000820115 0.000464931 12 6 0.000318777 -0.001528764 -0.001144262 13 6 0.000802194 0.000662422 -0.001172366 14 6 -0.006156335 -0.001624430 -0.004911203 15 1 -0.000425761 -0.000160600 -0.000502666 16 1 0.000297183 0.000064502 0.000184271 17 6 -0.003891499 0.001431679 -0.004113926 18 1 -0.000134664 0.000072565 -0.000245793 19 1 0.000219083 -0.000199636 0.000137726 ------------------------------------------------------------------- Cartesian Forces: Max 0.006156335 RMS 0.001968757 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 = 0.000005268 at pt 68 Maximum DWI gradient std dev = 0.038573545 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 0.53832 # 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 2.768001 -1.134235 -0.431558 2 6 0 1.610005 -1.550941 0.147172 3 6 0 2.169853 1.197153 -0.121967 4 6 0 3.057613 0.269883 -0.572244 5 1 0 3.504090 -1.847586 -0.803191 6 1 0 1.383390 -2.610252 0.258002 7 1 0 2.368233 2.264215 -0.226791 8 1 0 3.993904 0.557794 -1.044541 9 8 0 -1.373413 1.200654 -0.498420 10 16 0 -1.919898 -0.174292 -0.568736 11 8 0 -3.205575 -0.643603 -0.146225 12 6 0 0.931698 0.805535 0.522236 13 6 0 0.635296 -0.600489 0.655061 14 6 0 -0.047085 1.750173 0.822498 15 1 0 0.059665 2.786061 0.516616 16 1 0 -0.809546 1.591626 1.579531 17 6 0 -0.616598 -1.030086 1.083316 18 1 0 -0.860260 -2.085249 1.110315 19 1 0 -1.187383 -0.479422 1.825423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359973 0.000000 3 C 2.426725 2.817425 0.000000 4 C 1.440560 2.434857 1.360403 0.000000 5 H 1.090325 2.139801 3.393330 2.176316 0.000000 6 H 2.138052 1.088935 3.906307 3.433294 2.491016 7 H 3.428004 3.907707 1.090397 2.138211 4.304570 8 H 2.177510 3.398517 2.141748 1.087474 2.466581 9 O 4.754732 4.109604 3.563210 4.528330 5.759747 10 S 4.787139 3.855892 4.336649 4.997291 5.681068 11 O 6.000478 4.909089 5.681918 6.343774 6.848415 12 C 2.836272 2.480676 1.449618 2.450373 3.925941 13 C 2.452357 1.453054 2.488002 2.851569 3.451338 14 C 4.221040 3.754912 2.472380 3.711565 5.310140 15 H 4.858275 4.620565 2.717593 4.062569 5.922554 16 H 4.926829 4.216824 3.453625 4.618665 6.009410 17 C 3.709609 2.470914 3.765316 4.234457 4.605137 18 H 4.055377 2.704689 4.634034 4.871076 4.771325 19 H 4.600848 3.433665 4.227797 4.932571 5.549001 6 7 8 9 10 6 H 0.000000 7 H 4.996536 0.000000 8 H 4.306730 2.494673 0.000000 9 O 4.763941 3.899341 5.433195 0.000000 10 S 4.186778 4.944827 5.977909 1.481238 0.000000 11 O 5.008963 6.287228 7.354103 2.623384 1.432387 12 C 3.455640 2.180006 3.448663 2.551743 3.206537 13 C 2.180928 3.462263 3.938340 2.934203 2.865020 14 C 4.623659 2.683098 4.608384 1.950882 3.024322 15 H 5.562312 2.480820 4.783370 2.365909 3.722948 16 H 4.920486 3.716647 5.570251 2.188306 2.994394 17 C 2.679182 4.634438 5.320326 2.837403 2.271618 18 H 2.456833 5.579325 5.932284 3.694389 2.755685 19 H 3.688647 4.937766 6.013173 2.873588 2.522237 11 12 13 14 15 11 O 0.000000 12 C 4.434396 0.000000 13 C 3.923800 1.443052 0.000000 14 C 4.079785 1.393023 2.453424 0.000000 15 H 4.781604 2.164014 3.437912 1.085368 0.000000 16 H 3.703435 2.183516 2.783447 1.086086 1.819887 17 C 2.892048 2.466076 1.391112 2.849949 3.916817 18 H 3.026175 3.451606 2.156028 3.931228 4.992835 19 H 2.826208 2.799984 2.169461 2.697634 3.732489 16 17 18 19 16 H 0.000000 17 C 2.675225 0.000000 18 H 3.707040 1.083268 0.000000 19 H 2.119542 1.086163 1.788036 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): 2.0508173 0.6980779 0.5957148 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 338.2721860890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= -0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610547294986E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-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=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-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 0.000590610 0.001038458 0.000069578 2 6 -0.000864843 0.000709045 0.001040360 3 6 -0.001680270 -0.000181910 0.000981804 4 6 0.000062256 -0.000963140 0.000376976 5 1 -0.000035761 0.000000419 0.000016156 6 1 -0.000025236 0.000049254 0.000039354 7 1 -0.000103028 -0.000032944 0.000044992 8 1 -0.000024885 0.000056022 0.000055729 9 8 0.010450879 0.004920750 0.009597727 10 16 0.007486519 -0.004551462 0.007880661 11 8 0.000239292 0.001236768 0.000866484 12 6 0.000579263 -0.002605302 -0.002014568 13 6 0.001423872 0.001083614 -0.002070515 14 6 -0.011136602 -0.003102098 -0.009037919 15 1 -0.000732848 -0.000277711 -0.000868507 16 1 0.000465893 0.000104634 0.000414100 17 6 -0.006858297 0.002702793 -0.007311766 18 1 -0.000221828 0.000136435 -0.000413824 19 1 0.000385014 -0.000323627 0.000333178 ------------------------------------------------------------------- Cartesian Forces: Max 0.011136602 RMS 0.003553152 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 = 0.000005501 at pt 68 Maximum DWI gradient std dev = 0.016224140 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.80751 # 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 2.768950 -1.132530 -0.431440 2 6 0 1.608695 -1.549749 0.148875 3 6 0 2.167210 1.196784 -0.120300 4 6 0 3.057713 0.268291 -0.571616 5 1 0 3.503357 -1.847705 -0.802999 6 1 0 1.382866 -2.609215 0.258706 7 1 0 2.366259 2.263535 -0.225911 8 1 0 3.993317 0.558919 -1.043549 9 8 0 -1.360156 1.207166 -0.486314 10 16 0 -1.915258 -0.177223 -0.563881 11 8 0 -3.205432 -0.642196 -0.145108 12 6 0 0.932559 0.801271 0.518927 13 6 0 0.637577 -0.598703 0.651656 14 6 0 -0.065554 1.744835 0.807023 15 1 0 0.045400 2.780558 0.499491 16 1 0 -0.802995 1.593133 1.590825 17 6 0 -0.627843 -1.025508 1.071012 18 1 0 -0.864425 -2.082494 1.102413 19 1 0 -1.180583 -0.484812 1.834230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362728 0.000000 3 C 2.425821 2.815642 0.000000 4 C 1.437127 2.433933 1.363371 0.000000 5 H 1.090360 2.141165 3.394154 2.174759 0.000000 6 H 2.139655 1.088820 3.904416 3.431412 2.490702 7 H 3.426027 3.905829 1.090290 2.139770 4.304453 8 H 2.175949 3.399232 2.143345 1.087447 2.467744 9 O 4.746231 4.100991 3.546320 4.517337 5.752068 10 S 4.782463 3.848388 4.330266 4.992894 5.675304 11 O 6.001304 4.907738 5.678710 6.343334 6.847914 12 C 2.831099 2.474146 1.445478 2.447373 3.920915 13 C 2.449656 1.449257 2.481827 2.846951 3.448002 14 C 4.224622 3.753739 2.479017 3.719627 5.313722 15 H 4.857635 4.617184 2.719294 4.066053 5.922396 16 H 4.927229 4.215825 3.450675 4.619137 6.009528 17 C 3.715780 2.475332 3.764323 4.237390 4.610287 18 H 4.056667 2.703585 4.630281 4.869469 4.771084 19 H 4.599088 3.428496 4.225597 4.931370 5.545426 6 7 8 9 10 6 H 0.000000 7 H 4.994557 0.000000 8 H 4.306669 2.494307 0.000000 9 O 4.758570 3.881996 5.421293 0.000000 10 S 4.179576 4.939930 5.973546 1.493549 0.000000 11 O 5.008463 6.284388 7.353357 2.634692 1.433917 12 C 3.449914 2.179104 3.445042 2.536100 3.199998 13 C 2.179913 3.457003 3.933802 2.923539 2.858696 14 C 4.621290 2.692530 4.615783 1.907304 2.999182 15 H 5.558457 2.485942 4.785677 2.328726 3.704512 16 H 4.920595 3.714046 5.569034 2.184928 3.002341 17 C 2.685316 4.632975 5.323242 2.818933 2.247198 18 H 2.457559 5.575816 5.931262 3.686688 2.740592 19 H 3.683291 4.937375 6.011674 2.877492 2.526915 11 12 13 14 15 11 O 0.000000 12 C 4.432551 0.000000 13 C 3.924977 1.436858 0.000000 14 C 4.057500 1.403403 2.451674 0.000000 15 H 4.764311 2.169102 3.434128 1.086098 0.000000 16 H 3.712393 2.188186 2.785935 1.086820 1.822295 17 C 2.875732 2.465112 1.399754 2.839130 3.907177 18 H 3.018456 3.447565 2.158895 3.920956 4.984031 19 H 2.835941 2.801678 2.171902 2.696251 3.734595 16 17 18 19 16 H 0.000000 17 C 2.675475 0.000000 18 H 3.708443 1.083594 0.000000 19 H 2.125953 1.086451 1.785525 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): 2.0623634 0.7001487 0.5967290 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 338.5366761635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= -0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000016 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.852137003187E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-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 0.000995218 0.001632868 0.000043275 2 6 -0.001324841 0.001102423 0.001652910 3 6 -0.002480020 -0.000269835 0.001656337 4 6 0.000151092 -0.001613835 0.000547248 5 1 -0.000063396 -0.000006459 0.000008809 6 1 -0.000040432 0.000075478 0.000046727 7 1 -0.000150422 -0.000053025 0.000063885 8 1 -0.000044316 0.000086244 0.000062538 9 8 0.016341973 0.008542662 0.014791808 10 16 0.010986333 -0.007588724 0.011609732 11 8 0.000110641 0.001615808 0.001376816 12 6 0.001052910 -0.003863955 -0.003120239 13 6 0.002306869 0.001480839 -0.003215205 14 6 -0.017358601 -0.004866465 -0.014069316 15 1 -0.001037919 -0.000401151 -0.001223645 16 1 0.000708492 0.000194618 0.000707514 17 6 -0.010461619 0.004222184 -0.010957862 18 1 -0.000307156 0.000203764 -0.000582924 19 1 0.000615193 -0.000493438 0.000601590 ------------------------------------------------------------------- Cartesian Forces: Max 0.017358601 RMS 0.005488261 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 = 0.000003984 at pt 69 Maximum DWI gradient std dev = 0.008377405 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.07673 # 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 2.770044 -1.130749 -0.431406 2 6 0 1.607297 -1.548567 0.150669 3 6 0 2.164594 1.196493 -0.118454 4 6 0 3.057893 0.266498 -0.571029 5 1 0 3.502540 -1.847882 -0.802985 6 1 0 1.382368 -2.608251 0.259225 7 1 0 2.364412 2.262873 -0.225136 8 1 0 3.992666 0.560026 -1.042839 9 8 0 -1.346805 1.214446 -0.474294 10 16 0 -1.910876 -0.180406 -0.559255 11 8 0 -3.205440 -0.640978 -0.143970 12 6 0 0.933750 0.797088 0.515532 13 6 0 0.640128 -0.597126 0.648154 14 6 0 -0.084329 1.739568 0.791600 15 1 0 0.032525 2.775574 0.484230 16 1 0 -0.795405 1.595501 1.601919 17 6 0 -0.639077 -1.020975 1.059230 18 1 0 -0.868202 -2.079901 1.095208 19 1 0 -1.173100 -0.490625 1.843320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365783 0.000000 3 C 2.424987 2.813959 0.000000 4 C 1.433405 2.433011 1.366638 0.000000 5 H 1.090368 2.142661 3.395129 2.173044 0.000000 6 H 2.141408 1.088717 3.902639 3.429415 2.490297 7 H 3.423996 3.904040 1.090172 2.141511 4.304364 8 H 2.174253 3.400090 2.145092 1.087457 2.468962 9 O 4.738167 4.092865 3.529429 4.506588 5.744741 10 S 4.778128 3.841015 4.324305 4.988841 5.669652 11 O 6.002407 4.906420 5.675757 6.343125 6.847475 12 C 2.825813 2.467568 1.440986 2.444202 3.915742 13 C 2.446782 1.445042 2.475632 2.842155 3.444357 14 C 4.228700 3.752895 2.486118 3.728304 5.317718 15 H 4.857134 4.614040 2.720743 4.069629 5.922353 16 H 4.927400 4.214768 3.446808 4.619076 6.009392 17 C 3.722385 2.479926 3.763599 4.240628 4.615693 18 H 4.058111 2.702325 4.626617 4.867870 4.770781 19 H 4.597011 3.422705 4.223165 4.929870 5.541361 6 7 8 9 10 6 H 0.000000 7 H 4.992681 0.000000 8 H 4.306623 2.493899 0.000000 9 O 4.753888 3.864507 5.409386 0.000000 10 S 4.172505 4.935518 5.969413 1.506986 0.000000 11 O 5.008064 6.281894 7.352761 2.646929 1.435438 12 C 3.444312 2.178052 3.441174 2.520888 3.194145 13 C 2.178717 3.451867 3.929117 2.913690 2.852913 14 C 4.619323 2.702579 4.623675 1.863354 2.974456 15 H 5.555022 2.490735 4.787828 2.293129 3.688291 16 H 4.921082 3.710521 5.567097 2.181721 3.011444 17 C 2.691782 4.631869 5.326472 2.801729 2.223403 18 H 2.458269 5.572503 5.930302 3.680370 2.726261 19 H 3.677514 4.937029 6.009901 2.882494 2.532373 11 12 13 14 15 11 O 0.000000 12 C 4.431238 0.000000 13 C 3.926547 1.430957 0.000000 14 C 4.035297 1.414555 2.450623 0.000000 15 H 4.748882 2.174302 3.430912 1.086941 0.000000 16 H 3.722665 2.192642 2.788913 1.087659 1.824081 17 C 2.859773 2.464701 1.408900 2.828422 3.898135 18 H 3.011435 3.443853 2.161836 3.910879 4.975966 19 H 2.846460 2.803577 2.174295 2.695421 3.737474 16 17 18 19 16 H 0.000000 17 C 2.676732 0.000000 18 H 3.710880 1.084028 0.000000 19 H 2.133740 1.086852 1.782816 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): 2.0732221 0.7021071 0.5976456 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 338.7837969215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= -0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120241599284E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-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 0.001482314 0.002271097 0.000005848 2 6 -0.001830439 0.001482360 0.002335123 3 6 -0.003293696 -0.000306108 0.002437749 4 6 0.000268637 -0.002360141 0.000735483 5 1 -0.000094902 -0.000016751 -0.000003403 6 1 -0.000051936 0.000097599 0.000047883 7 1 -0.000196161 -0.000071569 0.000079127 8 1 -0.000068912 0.000119255 0.000061273 9 8 0.022638498 0.012882827 0.020322523 10 16 0.014532799 -0.011170672 0.015405890 11 8 -0.000082715 0.001982212 0.001939735 12 6 0.001579821 -0.004978431 -0.004377618 13 6 0.003210287 0.001655347 -0.004486095 14 6 -0.024048136 -0.006767518 -0.019454994 15 1 -0.001309270 -0.000513015 -0.001525361 16 1 0.000991492 0.000325208 0.000980547 17 6 -0.014196385 0.005781921 -0.014612512 18 1 -0.000398806 0.000268840 -0.000759470 19 1 0.000867509 -0.000682461 0.000868274 ------------------------------------------------------------------- Cartesian Forces: Max 0.024048136 RMS 0.007555494 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001688 at pt 25 Maximum DWI gradient std dev = 0.005516638 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.34596 # 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 2.771239 -1.128948 -0.431407 2 6 0 1.605860 -1.547425 0.152523 3 6 0 2.162034 1.196279 -0.116483 4 6 0 3.058122 0.264597 -0.570447 5 1 0 3.501662 -1.848108 -0.803083 6 1 0 1.381932 -2.607382 0.259609 7 1 0 2.362660 2.262249 -0.224440 8 1 0 3.991958 0.561142 -1.042331 9 8 0 -1.333399 1.222335 -0.462279 10 16 0 -1.906631 -0.183797 -0.554759 11 8 0 -3.205541 -0.639850 -0.142810 12 6 0 0.935033 0.793208 0.512032 13 6 0 0.642684 -0.595896 0.644575 14 6 0 -0.103267 1.734252 0.776144 15 1 0 0.020701 2.770955 0.470450 16 1 0 -0.787101 1.598553 1.612265 17 6 0 -0.650181 -1.016489 1.047829 18 1 0 -0.871892 -2.077416 1.088211 19 1 0 -1.165303 -0.496666 1.852150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369016 0.000000 3 C 2.424250 2.812402 0.000000 4 C 1.429545 2.432112 1.370069 0.000000 5 H 1.090345 2.144215 3.396221 2.171260 0.000000 6 H 2.143232 1.088632 3.901006 3.427370 2.489793 7 H 3.421986 3.902367 1.090045 2.143363 4.304322 8 H 2.172507 3.401057 2.146908 1.087503 2.470246 9 O 4.730491 4.085192 3.512593 4.496045 5.737734 10 S 4.773992 3.833709 4.318650 4.984985 5.664030 11 O 6.003699 4.905150 5.673000 6.343057 6.847074 12 C 2.820711 2.461264 1.436325 2.441044 3.910711 13 C 2.443896 1.440566 2.469722 2.837440 3.440568 14 C 4.233070 3.752256 2.493550 3.737322 5.321915 15 H 4.856753 4.611097 2.722022 4.073233 5.922392 16 H 4.927235 4.213584 3.442063 4.618377 6.008899 17 C 3.729196 2.484590 3.763047 4.243996 4.621176 18 H 4.059708 2.701047 4.623103 4.866331 4.770487 19 H 4.594646 3.416456 4.220516 4.928064 5.536896 6 7 8 9 10 6 H 0.000000 7 H 4.990936 0.000000 8 H 4.306603 2.493456 0.000000 9 O 4.749829 3.846927 5.397505 0.000000 10 S 4.165526 4.931440 5.965401 1.521300 0.000000 11 O 5.007797 6.279627 7.352245 2.659832 1.436960 12 C 3.439106 2.176830 3.437249 2.505837 3.188674 13 C 2.177329 3.447100 3.924541 2.904478 2.847321 14 C 4.617620 2.713070 4.631836 1.819059 2.949973 15 H 5.551929 2.495281 4.789850 2.258715 3.673720 16 H 4.921816 3.706073 5.564396 2.178008 3.020946 17 C 2.698465 4.630983 5.329835 2.785596 2.200075 18 H 2.459098 5.569387 5.929437 3.674965 2.712164 19 H 3.671473 4.936635 6.007854 2.887872 2.537847 11 12 13 14 15 11 O 0.000000 12 C 4.430218 0.000000 13 C 3.928198 1.425709 0.000000 14 C 4.013096 1.425969 2.450172 0.000000 15 H 4.734798 2.179269 3.428245 1.087920 0.000000 16 H 3.733576 2.196552 2.792188 1.088642 1.825052 17 C 2.844177 2.464749 1.418102 2.817713 3.889496 18 H 3.004651 3.440559 2.164637 3.900896 4.968406 19 H 2.857085 2.805549 2.176442 2.694940 3.740728 16 17 18 19 16 H 0.000000 17 C 2.678764 0.000000 18 H 3.714104 1.084598 0.000000 19 H 2.142550 1.087427 1.780018 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): 2.0835572 0.7039972 0.5984889 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 339.0215020509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165995032196E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-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=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-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 0.001953341 0.002807407 -0.000001237 2 6 -0.002266728 0.001761524 0.002964212 3 6 -0.003969328 -0.000282253 0.003186593 4 6 0.000381349 -0.003021791 0.000946222 5 1 -0.000124138 -0.000029122 -0.000015778 6 1 -0.000054392 0.000109959 0.000045439 7 1 -0.000233762 -0.000083821 0.000091303 8 1 -0.000095309 0.000151637 0.000055972 9 8 0.028363515 0.017211317 0.025464692 10 16 0.017859282 -0.014734185 0.018926365 11 8 -0.000255282 0.002376445 0.002480665 12 6 0.001885084 -0.005606959 -0.005634690 13 6 0.003785636 0.001473074 -0.005700882 14 6 -0.030126470 -0.008640701 -0.024480360 15 1 -0.001518804 -0.000601320 -0.001742136 16 1 0.001257014 0.000468587 0.001144201 17 6 -0.017420880 0.007164679 -0.017832969 18 1 -0.000503774 0.000327942 -0.000948086 19 1 0.001083647 -0.000852421 0.001050473 ------------------------------------------------------------------- Cartesian Forces: Max 0.030126470 RMS 0.009462322 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 = 0.000004945 at pt 27 Maximum DWI gradient std dev = 0.004460191 at pt 25 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.61520 # 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 2.772492 -1.127184 -0.431398 2 6 0 1.604436 -1.546351 0.154401 3 6 0 2.159560 1.196135 -0.114435 4 6 0 3.058372 0.262676 -0.569833 5 1 0 3.500749 -1.848376 -0.803236 6 1 0 1.381590 -2.606623 0.259911 7 1 0 2.360980 2.261677 -0.223780 8 1 0 3.991199 0.562286 -1.041950 9 8 0 -1.319987 1.230686 -0.450209 10 16 0 -1.902407 -0.187359 -0.550293 11 8 0 -3.205679 -0.638723 -0.141621 12 6 0 0.936187 0.789780 0.508407 13 6 0 0.645016 -0.595082 0.640926 14 6 0 -0.122236 1.728784 0.760582 15 1 0 0.009659 2.766580 0.457821 16 1 0 -0.778404 1.602103 1.621433 17 6 0 -0.661074 -1.012034 1.036653 18 1 0 -0.875749 -2.074975 1.081030 19 1 0 -1.157511 -0.502772 1.860285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372303 0.000000 3 C 2.423626 2.810989 0.000000 4 C 1.425693 2.431259 1.373534 0.000000 5 H 1.090293 2.145761 3.397393 2.169496 0.000000 6 H 2.145054 1.088563 3.899531 3.425339 2.489187 7 H 3.420062 3.900827 1.089911 2.145254 4.304344 8 H 2.170789 3.402093 2.148709 1.087579 2.471602 9 O 4.723165 4.077957 3.495880 4.485685 5.731033 10 S 4.769915 3.826409 4.313189 4.981189 5.658361 11 O 6.005089 4.903940 5.670382 6.343045 6.846690 12 C 2.816026 2.455480 1.431677 2.438054 3.906053 13 C 2.441141 1.436004 2.464320 2.833015 3.436795 14 C 4.237549 3.751714 2.501192 3.746430 5.326126 15 H 4.856475 4.608334 2.723205 4.076795 5.922481 16 H 4.926661 4.212229 3.436522 4.616986 6.007993 17 C 3.736015 2.489256 3.762577 4.247347 4.626600 18 H 4.061454 2.699890 4.619783 4.864901 4.770277 19 H 4.592018 3.409905 4.217673 4.925957 5.532123 6 7 8 9 10 6 H 0.000000 7 H 4.989339 0.000000 8 H 4.306609 2.492980 0.000000 9 O 4.746339 3.829324 5.385686 0.000000 10 S 4.158595 4.927561 5.961400 1.536256 0.000000 11 O 5.007684 6.277481 7.351739 2.673155 1.438492 12 C 3.434485 2.175457 3.433432 2.490715 3.183279 13 C 2.175779 3.442865 3.920269 2.895728 2.841585 14 C 4.616050 2.723840 4.640063 1.774464 2.925578 15 H 5.549115 2.499643 4.791752 2.225184 3.660334 16 H 4.922672 3.700754 5.560930 2.173238 3.030174 17 C 2.705276 4.630192 5.333171 2.770328 2.177015 18 H 2.460176 5.566462 5.928690 3.670073 2.697839 19 H 3.665300 4.936121 6.005542 2.893036 2.542684 11 12 13 14 15 11 O 0.000000 12 C 4.429245 0.000000 13 C 3.929649 1.421331 0.000000 14 C 3.990825 1.437213 2.450172 0.000000 15 H 4.721633 2.183747 3.426073 1.089073 0.000000 16 H 3.744507 2.199664 2.795557 1.089803 1.825115 17 C 2.828906 2.465120 1.426996 2.806892 3.881089 18 H 2.997711 3.437707 2.167141 3.890894 4.961148 19 H 2.867247 2.807461 2.178178 2.694622 3.744043 16 17 18 19 16 H 0.000000 17 C 2.681315 0.000000 18 H 3.717851 1.085311 0.000000 19 H 2.152039 1.088195 1.777203 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): 2.0935458 0.7058608 0.5992833 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 339.2572685117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220808471275E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-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=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-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 0.002317040 0.003132564 0.000056975 2 6 -0.002539980 0.001881495 0.003435754 3 6 -0.004400818 -0.000210929 0.003780984 4 6 0.000459245 -0.003449508 0.001181133 5 1 -0.000145732 -0.000041472 -0.000023519 6 1 -0.000045264 0.000110005 0.000043598 7 1 -0.000258965 -0.000087494 0.000102829 8 1 -0.000119567 0.000180136 0.000051909 9 8 0.032674771 0.020840500 0.029567036 10 16 0.020780711 -0.017784976 0.021936800 11 8 -0.000327957 0.002831917 0.002938206 12 6 0.001769315 -0.005620504 -0.006751999 13 6 0.003809680 0.000962337 -0.006719701 14 6 -0.034684017 -0.010300055 -0.028512158 15 1 -0.001646955 -0.000658770 -0.001859505 16 1 0.001451571 0.000594056 0.001152538 17 6 -0.019689967 0.008216695 -0.020339185 18 1 -0.000621727 0.000377778 -0.001143366 19 1 0.001218616 -0.000973775 0.001101672 ------------------------------------------------------------------- Cartesian Forces: Max 0.034684017 RMS 0.010965943 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 = 0.000006888 at pt 28 Maximum DWI gradient std dev = 0.003720573 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.88445 # 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 2.773768 -1.125498 -0.431341 2 6 0 1.603065 -1.545369 0.156280 3 6 0 2.157185 1.196052 -0.112344 4 6 0 3.058623 0.260806 -0.569155 5 1 0 3.499825 -1.848681 -0.803396 6 1 0 1.381374 -2.605985 0.260182 7 1 0 2.359356 2.261166 -0.223112 8 1 0 3.990393 0.563471 -1.041623 9 8 0 -1.306640 1.239382 -0.438060 10 16 0 -1.898099 -0.191075 -0.545761 11 8 0 -3.205803 -0.637520 -0.140399 12 6 0 0.937041 0.786859 0.504631 13 6 0 0.646962 -0.594689 0.637190 14 6 0 -0.141109 1.723109 0.744885 15 1 0 -0.000753 2.762384 0.446106 16 1 0 -0.769597 1.605987 1.629140 17 6 0 -0.671730 -1.007594 1.025546 18 1 0 -0.879964 -2.072524 1.073384 19 1 0 -1.149967 -0.508837 1.867425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375549 0.000000 3 C 2.423124 2.809733 0.000000 4 C 1.421961 2.430468 1.376936 0.000000 5 H 1.090218 2.147248 3.398622 2.167824 0.000000 6 H 2.146813 1.088507 3.898223 3.423369 2.488482 7 H 3.418273 3.899439 1.089776 2.147129 4.304444 8 H 2.169156 3.403162 2.150435 1.087671 2.473031 9 O 4.716188 4.071174 3.479375 4.475525 5.724657 10 S 4.765772 3.819047 4.307818 4.977333 5.652576 11 O 6.006500 4.902797 5.667840 6.343017 6.846307 12 C 2.811889 2.450352 1.427182 2.435336 3.901905 13 C 2.438610 1.431502 2.459539 2.829002 3.433163 14 C 4.242001 3.751205 2.508941 3.755438 5.330220 15 H 4.856286 4.605754 2.724327 4.080249 5.922602 16 H 4.925650 4.210687 3.430287 4.614898 6.006657 17 C 3.742710 2.493896 3.762129 4.250582 4.631882 18 H 4.063350 2.698963 4.616689 4.863623 4.770216 19 H 4.589150 3.403175 4.214664 4.923567 5.527118 6 7 8 9 10 6 H 0.000000 7 H 4.987904 0.000000 8 H 4.306637 2.492471 0.000000 9 O 4.743396 3.811794 5.373984 0.000000 10 S 4.151659 4.923770 5.957311 1.551653 0.000000 11 O 5.007745 6.275366 7.351178 2.686667 1.440042 12 C 3.430536 2.173977 3.429835 2.475388 3.177687 13 C 2.174121 3.439233 3.916412 2.887307 2.835422 14 C 4.614536 2.734749 4.648191 1.729686 2.901186 15 H 5.546551 2.503835 4.793517 2.192402 3.647827 16 H 4.923559 3.694651 5.556737 2.167055 3.038609 17 C 2.712171 4.629409 5.336368 2.755748 2.153994 18 H 2.461611 5.563719 5.928077 3.665410 2.682924 19 H 3.659091 4.935445 6.002975 2.897598 2.546398 11 12 13 14 15 11 O 0.000000 12 C 4.428100 0.000000 13 C 3.930685 1.417884 0.000000 14 C 3.968457 1.447996 2.450478 0.000000 15 H 4.709107 2.187597 3.424324 1.090442 0.000000 16 H 3.754956 2.201841 2.798854 1.091156 1.824265 17 C 2.813877 2.465676 1.435361 2.795902 3.872815 18 H 2.990323 3.435266 2.169277 3.880805 4.954072 19 H 2.876522 2.809206 2.179405 2.694341 3.747230 16 17 18 19 16 H 0.000000 17 C 2.684159 0.000000 18 H 3.721893 1.086152 0.000000 19 H 2.161931 1.089142 1.774407 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): 2.1033419 0.7077317 0.6000488 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 339.4969596023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= -0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281989636172E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-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 0.002526518 0.003214174 0.000194770 2 6 -0.002619531 0.001830143 0.003701450 3 6 -0.004566282 -0.000113552 0.004159793 4 6 0.000487631 -0.003583876 0.001437010 5 1 -0.000156432 -0.000051626 -0.000023346 6 1 -0.000025226 0.000098430 0.000046169 7 1 -0.000270487 -0.000083080 0.000116463 8 1 -0.000138566 0.000202458 0.000053430 9 8 0.035060166 0.023336772 0.032186189 10 16 0.023198932 -0.020062253 0.024326722 11 8 -0.000256335 0.003360402 0.003283393 12 6 0.001205345 -0.005127847 -0.007652720 13 6 0.003273038 0.000273989 -0.007494082 14 6 -0.037213753 -0.011541727 -0.031120214 15 1 -0.001683458 -0.000680078 -0.001877861 16 1 0.001545758 0.000680321 0.001015592 17 6 -0.020878226 0.008868208 -0.022044328 18 1 -0.000744637 0.000414678 -0.001331219 19 1 0.001255546 -0.001035538 0.001022788 ------------------------------------------------------------------- Cartesian Forces: Max 0.037213753 RMS 0.011932383 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 = 0.000007635 at pt 19 Maximum DWI gradient std dev = 0.003119939 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.15370 # 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 2.775044 -1.123914 -0.431199 2 6 0 1.601767 -1.544499 0.158144 3 6 0 2.154909 1.196024 -0.110226 4 6 0 3.058863 0.259036 -0.568379 5 1 0 3.498915 -1.849014 -0.803516 6 1 0 1.381310 -2.605476 0.260475 7 1 0 2.357780 2.260723 -0.222384 8 1 0 3.989543 0.564709 -1.041284 9 8 0 -1.293465 1.248330 -0.425855 10 16 0 -1.893606 -0.194951 -0.541072 11 8 0 -3.205865 -0.636167 -0.139132 12 6 0 0.937473 0.784431 0.500658 13 6 0 0.648420 -0.594682 0.633318 14 6 0 -0.159756 1.717233 0.729082 15 1 0 -0.010587 2.758361 0.435157 16 1 0 -0.760902 1.610073 1.635244 17 6 0 -0.682184 -1.003151 1.014344 18 1 0 -0.884683 -2.070026 1.065062 19 1 0 -1.142843 -0.514811 1.873385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378693 0.000000 3 C 2.422747 2.808640 0.000000 4 C 1.418423 2.429754 1.380212 0.000000 5 H 1.090128 2.148649 3.399892 2.166290 0.000000 6 H 2.148472 1.088460 3.897086 3.421493 2.487683 7 H 3.416648 3.898214 1.089642 2.148949 4.304631 8 H 2.167639 3.404242 2.152048 1.087769 2.474532 9 O 4.709601 4.064889 3.463184 4.465622 5.718661 10 S 4.761443 3.811537 4.302431 4.973309 5.646600 11 O 6.007867 4.901710 5.665303 6.342906 6.845910 12 C 2.808346 2.445919 1.422933 2.432936 3.898319 13 C 2.436352 1.427170 2.455401 2.825446 3.429747 14 C 4.246342 3.750711 2.516698 3.764207 5.334122 15 H 4.856168 4.603371 2.725383 4.083532 5.922738 16 H 4.924204 4.208962 3.423457 4.612143 6.004905 17 C 3.749214 2.498514 3.761665 4.253653 4.636992 18 H 4.065406 2.698353 4.613838 4.862532 4.770363 19 H 4.586061 3.396350 4.211513 4.920913 5.521940 6 7 8 9 10 6 H 0.000000 7 H 4.986636 0.000000 8 H 4.306684 2.491930 0.000000 9 O 4.741022 3.794460 5.362487 0.000000 10 S 4.144657 4.919978 5.953045 1.567324 0.000000 11 O 5.007997 6.273201 7.350502 2.700151 1.441614 12 C 3.427266 2.172441 3.426514 2.459819 3.171656 13 C 2.172425 3.436201 3.913002 2.879142 2.828582 14 C 4.613057 2.745661 4.656092 1.684946 2.876799 15 H 5.544243 2.507821 4.795105 2.160396 3.636047 16 H 4.924420 3.687859 5.551876 2.159308 3.045896 17 C 2.719149 4.628580 5.339366 2.741716 2.130740 18 H 2.463491 5.561157 5.927614 3.660796 2.667115 19 H 3.652903 4.934592 6.000171 2.901355 2.548639 11 12 13 14 15 11 O 0.000000 12 C 4.426587 0.000000 13 C 3.931146 1.415311 0.000000 14 C 3.946019 1.458153 2.450974 0.000000 15 H 4.697066 2.190777 3.422931 1.092057 0.000000 16 H 3.764552 2.203054 2.801962 1.092699 1.822566 17 C 2.798955 2.466296 1.443099 2.784744 3.864644 18 H 2.982267 3.433181 2.171047 3.870625 4.947135 19 H 2.884616 2.810716 2.180085 2.694052 3.750221 16 17 18 19 16 H 0.000000 17 C 2.687127 0.000000 18 H 3.726065 1.087107 0.000000 19 H 2.172032 1.090244 1.771645 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): 2.1130706 0.7096384 0.6008016 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 339.7447761322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346393736261E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-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 0.002576669 0.003079360 0.000408972 2 6 -0.002528164 0.001630560 0.003761892 3 6 -0.004504343 -0.000010711 0.004316073 4 6 0.000465522 -0.003442149 0.001707063 5 1 -0.000155099 -0.000057778 -0.000013492 6 1 0.000002865 0.000077943 0.000055683 7 1 -0.000269212 -0.000072656 0.000134381 8 1 -0.000150374 0.000217328 0.000063222 9 8 0.035287898 0.024513031 0.033061592 10 16 0.025065512 -0.021516182 0.026052245 11 8 -0.000032770 0.003954286 0.003517069 12 6 0.000301778 -0.004348079 -0.008316327 13 6 0.002308525 -0.000422262 -0.008044992 14 6 -0.037539024 -0.012162554 -0.032047454 15 1 -0.001625889 -0.000660907 -0.001805623 16 1 0.001535840 0.000718791 0.000779877 17 6 -0.021080685 0.009108782 -0.022979204 18 1 -0.000859998 0.000435261 -0.001494965 19 1 0.001200948 -0.001042063 0.000843988 ------------------------------------------------------------------- Cartesian Forces: Max 0.037539024 RMS 0.012315239 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 = 0.000007774 at pt 29 Maximum DWI gradient std dev = 0.002780312 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.42295 # 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 2.776308 -1.122443 -0.430933 2 6 0 1.600549 -1.543758 0.159990 3 6 0 2.152712 1.196044 -0.108084 4 6 0 3.059080 0.257397 -0.567467 5 1 0 3.498046 -1.849366 -0.803545 6 1 0 1.381423 -2.605106 0.260850 7 1 0 2.356240 2.260350 -0.221532 8 1 0 3.988652 0.566013 -1.040862 9 8 0 -1.280612 1.257467 -0.413663 10 16 0 -1.888819 -0.199025 -0.536125 11 8 0 -3.205817 -0.634583 -0.137795 12 6 0 0.937397 0.782435 0.496415 13 6 0 0.649318 -0.595008 0.629222 14 6 0 -0.178024 1.711228 0.713259 15 1 0 -0.019815 2.754549 0.424888 16 1 0 -0.752476 1.614265 1.639727 17 6 0 -0.692523 -0.998684 1.002857 18 1 0 -0.890031 -2.067462 1.055872 19 1 0 -1.136255 -0.520702 1.878057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381703 0.000000 3 C 2.422496 2.807715 0.000000 4 C 1.415119 2.429128 1.383327 0.000000 5 H 1.090029 2.149952 3.401193 2.164919 0.000000 6 H 2.150013 1.088416 3.896119 3.419732 2.486800 7 H 3.415201 3.897162 1.089515 2.150692 4.304908 8 H 2.166258 3.405321 2.153529 1.087865 2.476099 9 O 4.703496 4.059191 3.447444 4.456088 5.713143 10 S 4.756803 3.803758 4.296907 4.969004 5.640342 11 O 6.009139 4.900657 5.662677 6.342647 6.845488 12 C 2.805375 2.442156 1.418972 2.430853 3.895279 13 C 2.434379 1.423076 2.451874 2.822341 3.426586 14 C 4.250523 3.750249 2.524352 3.772628 5.337792 15 H 4.856110 4.601217 2.726329 4.086579 5.922874 16 H 4.922349 4.207073 3.416119 4.608769 6.002771 17 C 3.755510 2.503140 3.761167 4.256545 4.641941 18 H 4.067639 2.698122 4.611242 4.861653 4.770768 19 H 4.582758 3.389468 4.208239 4.918013 5.516619 6 7 8 9 10 6 H 0.000000 7 H 4.985542 0.000000 8 H 4.306749 2.491355 0.000000 9 O 4.739290 3.777484 5.351320 0.000000 10 S 4.137497 4.916099 5.948504 1.583124 0.000000 11 O 5.008458 6.270896 7.349649 2.713369 1.443212 12 C 3.424630 2.170898 3.423480 2.444067 3.164949 13 C 2.170754 3.433721 3.910026 2.871220 2.820811 14 C 4.611648 2.756423 4.663652 1.640596 2.852516 15 H 5.542227 2.511519 4.796449 2.129327 3.624958 16 H 4.925234 3.680466 5.546412 2.150034 3.051824 17 C 2.726247 4.627676 5.342140 2.728112 2.106904 18 H 2.465893 5.558777 5.927312 3.656123 2.650111 19 H 3.646753 4.933563 5.997141 2.904256 2.549138 11 12 13 14 15 11 O 0.000000 12 C 4.424521 0.000000 13 C 3.930896 1.413498 0.000000 14 C 3.923602 1.467597 2.451588 0.000000 15 H 4.685450 2.193309 3.421845 1.093940 0.000000 16 H 3.773034 2.203355 2.804824 1.094413 1.820130 17 C 2.783937 2.466882 1.450204 2.773481 3.856597 18 H 2.973356 3.431384 2.172497 3.860419 4.940365 19 H 2.891317 2.811962 2.180225 2.693784 3.753053 16 17 18 19 16 H 0.000000 17 C 2.690111 0.000000 18 H 3.730271 1.088167 0.000000 19 H 2.182240 1.091485 1.768921 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): 2.1228345 0.7116072 0.6015551 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 340.0035897655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410786200169E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.62D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-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 0.002484326 0.002780849 0.000688496 2 6 -0.002312771 0.001321799 0.003641177 3 6 -0.004272868 0.000080782 0.004269463 4 6 0.000399085 -0.003079372 0.001982882 5 1 -0.000141788 -0.000058688 0.000007059 6 1 0.000035208 0.000051849 0.000073451 7 1 -0.000256859 -0.000058592 0.000158019 8 1 -0.000153930 0.000224126 0.000082718 9 8 0.033284978 0.024333847 0.032044885 10 16 0.026342541 -0.022212360 0.027076104 11 8 0.000325772 0.004595561 0.003658062 12 6 -0.000775799 -0.003492826 -0.008748049 13 6 0.001089609 -0.001002152 -0.008420853 14 6 -0.035656940 -0.011981552 -0.031140595 15 1 -0.001477649 -0.000598817 -0.001653769 16 1 0.001435468 0.000710464 0.000504093 17 6 -0.020467365 0.008954267 -0.023207568 18 1 -0.000954348 0.000436271 -0.001619448 19 1 0.001073331 -0.001005454 0.000603873 ------------------------------------------------------------------- Cartesian Forces: Max 0.035656940 RMS 0.012115036 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= -0.0011036248 Current lowest Hessian eigenvalue = 0.0002121146 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007735 at pt 29 Maximum DWI gradient std dev = 0.002569883 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.69218 # 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 2.777555 -1.121086 -0.430493 2 6 0 1.599406 -1.543159 0.161826 3 6 0 2.150561 1.196106 -0.105907 4 6 0 3.059262 0.255910 -0.566364 5 1 0 3.497250 -1.849721 -0.803410 6 1 0 1.381745 -2.604889 0.261382 7 1 0 2.354725 2.260049 -0.220467 8 1 0 3.987723 0.567401 -1.040265 9 8 0 -1.268311 1.266746 -0.401618 10 16 0 -1.883596 -0.203379 -0.530797 11 8 0 -3.205605 -0.632661 -0.136348 12 6 0 0.936737 0.780784 0.491792 13 6 0 0.649584 -0.595617 0.624757 14 6 0 -0.195697 1.705237 0.697585 15 1 0 -0.028338 2.751036 0.415266 16 1 0 -0.744410 1.618508 1.642670 17 6 0 -0.702888 -0.994163 0.990834 18 1 0 -0.896142 -2.064823 1.045584 19 1 0 -1.130284 -0.526576 1.881359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384566 0.000000 3 C 2.422366 2.806961 0.000000 4 C 1.412069 2.428598 1.386264 0.000000 5 H 1.089925 2.151157 3.402521 2.163725 0.000000 6 H 2.151429 1.088374 3.895323 3.418098 2.485844 7 H 3.413938 3.896287 1.089395 2.152346 4.305275 8 H 2.165022 3.406398 2.154870 1.087957 2.477729 9 O 4.698043 4.054237 3.432363 4.447114 5.708272 10 S 4.751692 3.795529 4.291097 4.964278 5.633673 11 O 6.010265 4.899596 5.659844 6.342163 6.845033 12 C 2.802914 2.438999 1.415311 2.429053 3.892728 13 C 2.432680 1.419261 2.448893 2.819648 3.423688 14 C 4.254514 3.749868 2.531746 3.780592 5.341215 15 H 4.856097 4.599336 2.727091 4.089318 5.922998 16 H 4.920124 4.205058 3.408343 4.604826 6.000300 17 C 3.761617 2.507829 3.760624 4.259263 4.646768 18 H 4.070073 2.698318 4.608903 4.861008 4.771472 19 H 4.579225 3.382520 4.204855 4.914868 5.511150 6 7 8 9 10 6 H 0.000000 7 H 4.984626 0.000000 8 H 4.306835 2.490745 0.000000 9 O 4.738346 3.761098 5.340679 0.000000 10 S 4.130043 4.912042 5.943573 1.598915 0.000000 11 O 5.009157 6.268343 7.348550 2.726027 1.444846 12 C 3.422558 2.169385 3.420709 2.428287 3.157300 13 C 2.169165 3.431726 3.907440 2.863593 2.811789 14 C 4.610400 2.766820 4.670739 1.597191 2.828558 15 H 5.540573 2.514799 4.797456 2.099512 3.614635 16 H 4.926010 3.672533 5.540402 2.139467 3.056300 17 C 2.733539 4.626678 5.344687 2.714836 2.082011 18 H 2.468890 5.556577 5.927184 3.651336 2.631543 19 H 3.640605 4.932367 5.993886 2.906379 2.547632 11 12 13 14 15 11 O 0.000000 12 C 4.421695 0.000000 13 C 3.929776 1.412309 0.000000 14 C 3.901379 1.476270 2.452292 0.000000 15 H 4.674260 2.195250 3.421046 1.096088 0.000000 16 H 3.780231 2.202852 2.807439 1.096263 1.817114 17 C 2.768540 2.467357 1.456720 2.762246 3.848742 18 H 2.963388 3.429812 2.173691 3.850335 4.933851 19 H 2.896438 2.812946 2.179850 2.693653 3.755857 16 17 18 19 16 H 0.000000 17 C 2.693077 0.000000 18 H 3.734496 1.089338 0.000000 19 H 2.192545 1.092859 1.766224 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): 2.1327204 0.7136679 0.6023213 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 340.2751816903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= -0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472022046400E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 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=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-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 0.002272959 0.002373396 0.001020950 2 6 -0.002024108 0.000945101 0.003366911 3 6 -0.003921786 0.000147659 0.004044129 4 6 0.000297617 -0.002559518 0.002254600 5 1 -0.000116966 -0.000053598 0.000039429 6 1 0.000067830 0.000023321 0.000099815 7 1 -0.000235079 -0.000042924 0.000188184 8 1 -0.000148379 0.000222404 0.000112702 9 8 0.029072972 0.022845539 0.029072329 10 16 0.026974825 -0.022249073 0.027327865 11 8 0.000788553 0.005261830 0.003733514 12 6 -0.001859100 -0.002712191 -0.008952751 13 6 -0.000227039 -0.001401131 -0.008668319 14 6 -0.031653591 -0.010864735 -0.028324937 15 1 -0.001246839 -0.000493855 -0.001433765 16 1 0.001267013 0.000661889 0.000243680 17 6 -0.019189066 0.008421254 -0.022771125 18 1 -0.001014392 0.000414479 -0.001691690 19 1 0.000894576 -0.000939848 0.000338479 ------------------------------------------------------------------- Cartesian Forces: Max 0.031653591 RMS 0.011360002 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 = 0.000007638 at pt 29 Maximum DWI gradient std dev = 0.002595251 at pt 36 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 2.96139 # 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 2.778786 -1.119838 -0.429798 2 6 0 1.598316 -1.542724 0.163663 3 6 0 2.148408 1.196204 -0.103671 4 6 0 3.059398 0.254594 -0.564986 5 1 0 3.496575 -1.850056 -0.802989 6 1 0 1.382315 -2.604844 0.262183 7 1 0 2.353222 2.259822 -0.219054 8 1 0 3.986769 0.568899 -1.039358 9 8 0 -1.256942 1.276132 -0.389951 10 16 0 -1.877740 -0.208153 -0.524923 11 8 0 -3.205154 -0.630237 -0.134719 12 6 0 0.935403 0.779373 0.486613 13 6 0 0.649112 -0.596473 0.619692 14 6 0 -0.212426 1.699512 0.682361 15 1 0 -0.035959 2.747975 0.406320 16 1 0 -0.736734 1.622782 1.644246 17 6 0 -0.713478 -0.989564 0.977936 18 1 0 -0.903180 -2.062124 1.033878 19 1 0 -1.125002 -0.532584 1.883187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387278 0.000000 3 C 2.422352 2.806385 0.000000 4 C 1.409285 2.428177 1.389008 0.000000 5 H 1.089821 2.152268 3.403866 2.162711 0.000000 6 H 2.152722 1.088330 3.894704 3.416607 2.484833 7 H 3.412862 3.895602 1.089287 2.153902 4.305733 8 H 2.163936 3.407480 2.156060 1.088041 2.479416 9 O 4.693545 4.050300 3.418297 4.439028 5.704347 10 S 4.745889 3.786581 4.284803 4.958938 5.626405 11 O 6.011183 4.898467 5.656631 6.341345 6.844539 12 C 2.800870 2.436367 1.411936 2.427469 3.890575 13 C 2.431225 1.415747 2.446392 2.817314 3.421044 14 C 4.258285 3.749657 2.538642 3.787941 5.344379 15 H 4.856116 4.597807 2.727552 4.091651 5.923100 16 H 4.917571 4.202977 3.400181 4.600355 5.997539 17 C 3.767572 2.512651 3.760033 4.261822 4.651525 18 H 4.072730 2.698987 4.606833 4.860614 4.772515 19 H 4.575405 3.375441 4.201372 4.911456 5.505474 6 7 8 9 10 6 H 0.000000 7 H 4.983897 0.000000 8 H 4.306952 2.490099 0.000000 9 O 4.738453 3.745683 5.330892 0.000000 10 S 4.122090 4.907698 5.938090 1.614530 0.000000 11 O 5.010137 6.265388 7.347111 2.737683 1.446527 12 C 3.420969 2.167927 3.418146 2.412781 3.148363 13 C 2.167707 3.430147 3.905188 2.856408 2.801056 14 C 4.609472 2.776517 4.677162 1.555672 2.805350 15 H 5.539400 2.517453 4.797988 2.071514 3.605283 16 H 4.926793 3.664087 5.533885 2.128084 3.059332 17 C 2.741128 4.625575 5.347018 2.701822 2.055406 18 H 2.472559 5.554567 5.927241 3.646421 2.610907 19 H 3.634358 4.931023 5.990387 2.907923 2.543790 11 12 13 14 15 11 O 0.000000 12 C 4.417835 0.000000 13 C 3.927548 1.411604 0.000000 14 C 3.879660 1.484077 2.453105 0.000000 15 H 4.663564 2.196676 3.420553 1.098460 0.000000 16 H 3.786014 2.201703 2.809871 1.098185 1.813728 17 C 2.752374 2.467660 1.462706 2.751281 3.841220 18 H 2.952118 3.428410 2.174694 3.840652 4.927774 19 H 2.899744 2.813702 2.178986 2.693887 3.758885 16 17 18 19 16 H 0.000000 17 C 2.696082 0.000000 18 H 3.738821 1.090643 0.000000 19 H 2.203054 1.094378 1.763526 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): 2.1427957 0.7158583 0.6031117 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 340.5599696197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527208521748E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.19D-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 0.001965730 0.001905005 0.001394827 2 6 -0.001708978 0.000538653 0.002959455 3 6 -0.003483032 0.000179927 0.003657981 4 6 0.000173539 -0.001945077 0.002509141 5 1 -0.000080949 -0.000042273 0.000085457 6 1 0.000096725 -0.000004798 0.000134105 7 1 -0.000204904 -0.000027254 0.000224885 8 1 -0.000132473 0.000211429 0.000153740 9 8 0.022811534 0.020168832 0.024224896 10 16 0.026866715 -0.021702401 0.026675000 11 8 0.001315734 0.005926863 0.003773869 12 6 -0.002799527 -0.002087368 -0.008919262 13 6 -0.001511609 -0.001601074 -0.008817095 14 6 -0.025740204 -0.008768251 -0.023665193 15 1 -0.000947850 -0.000351339 -0.001158304 16 1 0.001056003 0.000582639 0.000043256 17 6 -0.017336954 0.007509474 -0.021656397 18 1 -0.001026229 0.000365941 -0.001699068 19 1 0.000686729 -0.000858928 0.000078709 ------------------------------------------------------------------- Cartesian Forces: Max 0.026866715 RMS 0.010118282 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 = 0.000007339 at pt 29 Maximum DWI gradient std dev = 0.002957056 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 3.23052 # 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 2.780001 -1.118698 -0.428712 2 6 0 1.597245 -1.542490 0.165506 3 6 0 2.146200 1.196327 -0.101355 4 6 0 3.059470 0.253479 -0.563199 5 1 0 3.496119 -1.850333 -0.802048 6 1 0 1.383191 -2.605010 0.263433 7 1 0 2.351727 2.259676 -0.217067 8 1 0 3.985824 0.570534 -1.037907 9 8 0 -1.247183 1.285568 -0.379083 10 16 0 -1.870972 -0.213569 -0.518304 11 8 0 -3.204346 -0.627045 -0.132777 12 6 0 0.933265 0.778087 0.480625 13 6 0 0.647716 -0.597559 0.613652 14 6 0 -0.227589 1.694494 0.668134 15 1 0 -0.042314 2.745621 0.398194 16 1 0 -0.729431 1.627106 1.644730 17 6 0 -0.724509 -0.984899 0.963740 18 1 0 -0.911320 -2.059442 1.020323 19 1 0 -1.120508 -0.538982 1.883364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389823 0.000000 3 C 2.422439 2.806009 0.000000 4 C 1.406791 2.427883 1.391519 0.000000 5 H 1.089722 2.153288 3.405201 2.161882 0.000000 6 H 2.153896 1.088282 3.894280 3.415288 2.483798 7 H 3.411983 3.895134 1.089193 2.155350 4.306276 8 H 2.163015 3.408575 2.157073 1.088119 2.481136 9 O 4.690541 4.047871 3.405898 4.432422 5.701902 10 S 4.739076 3.776527 4.277771 4.952717 5.618289 11 O 6.011798 4.897171 5.652788 6.340029 6.844018 12 C 2.799129 2.434183 1.408842 2.426011 3.888709 13 C 2.429969 1.412563 2.444324 2.815280 3.418633 14 C 4.261774 3.749762 2.544633 3.794398 5.347264 15 H 4.856151 4.596759 2.727536 4.093423 5.923165 16 H 4.914744 4.200935 3.391700 4.595385 5.994545 17 C 3.773383 2.517663 3.759408 4.264226 4.656252 18 H 4.075604 2.700157 4.605065 4.860485 4.773916 19 H 4.571185 3.368122 4.197831 4.907737 5.499484 6 7 8 9 10 6 H 0.000000 7 H 4.983384 0.000000 8 H 4.307118 2.489428 0.000000 9 O 4.740073 3.731928 5.322564 0.000000 10 S 4.113354 4.902946 5.931852 1.629696 0.000000 11 O 5.011469 6.261806 7.345202 2.747589 1.448267 12 C 3.419788 2.166544 3.415718 2.398122 3.137673 13 C 2.166434 3.428927 3.903211 2.849971 2.787931 14 C 4.609135 2.784938 4.682596 1.517714 2.783711 15 H 5.538906 2.519151 4.797842 2.046368 3.597328 16 H 4.927672 3.655128 5.526889 2.116727 3.061032 17 C 2.749107 4.624370 5.349131 2.689123 2.026273 18 H 2.476955 5.552782 5.927487 3.641461 2.587576 19 H 3.627830 4.929575 5.986608 2.909244 2.537144 11 12 13 14 15 11 O 0.000000 12 C 4.412537 0.000000 13 C 3.923825 1.411254 0.000000 14 C 3.859026 1.490819 2.454105 0.000000 15 H 4.653520 2.197667 3.420441 1.100937 0.000000 16 H 3.790242 2.200120 2.812256 1.100057 1.810264 17 C 2.734959 2.467739 1.468194 2.741069 3.834321 18 H 2.939281 3.427147 2.175563 3.831913 4.922484 19 H 2.900855 2.814308 2.177662 2.694903 3.762559 16 17 18 19 16 H 0.000000 17 C 2.699322 0.000000 18 H 3.743474 1.092127 0.000000 19 H 2.214007 1.096068 1.760794 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): 2.1530661 0.7182253 0.6039365 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 340.8554355781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= -0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574048383815E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-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 0.001588460 0.001418623 0.001795949 2 6 -0.001411851 0.000139376 0.002429549 3 6 -0.002973995 0.000172023 0.003123389 4 6 0.000046361 -0.001302054 0.002726424 5 1 -0.000033895 -0.000025306 0.000147848 6 1 0.000117459 -0.000029736 0.000173682 7 1 -0.000166726 -0.000012939 0.000266299 8 1 -0.000104176 0.000189862 0.000206058 9 8 0.014999455 0.016571301 0.017928777 10 16 0.025861786 -0.020587021 0.024899406 11 8 0.001854114 0.006554657 0.003811217 12 6 -0.003472843 -0.001637013 -0.008615319 13 6 -0.002639860 -0.001613131 -0.008868007 14 6 -0.018448113 -0.005839438 -0.017561148 15 1 -0.000607876 -0.000186239 -0.000847278 16 1 0.000829045 0.000484897 -0.000069015 17 6 -0.014936749 0.006192151 -0.019775372 18 1 -0.000973723 0.000285333 -0.001626749 19 1 0.000473126 -0.000775346 -0.000145712 ------------------------------------------------------------------- Cartesian Forces: Max 0.025861786 RMS 0.008540286 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 = 0.000006466 at pt 29 Maximum DWI gradient std dev = 0.003684726 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 3.49943 # 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 2.781184 -1.117680 -0.427006 2 6 0 1.596137 -1.542521 0.167306 3 6 0 2.143900 1.196459 -0.098972 4 6 0 3.059462 0.252617 -0.560802 5 1 0 3.496080 -1.850485 -0.800135 6 1 0 1.384433 -2.605445 0.265402 7 1 0 2.350283 2.259624 -0.214156 8 1 0 3.985004 0.572300 -1.035499 9 8 0 -1.240195 1.294910 -0.369720 10 16 0 -1.862988 -0.219896 -0.510801 11 8 0 -3.203009 -0.622671 -0.130312 12 6 0 0.930154 0.776810 0.473523 13 6 0 0.645117 -0.598863 0.606106 14 6 0 -0.240125 1.690909 0.655841 15 1 0 -0.046798 2.744373 0.391229 16 1 0 -0.722479 1.631514 1.644526 17 6 0 -0.736039 -0.980372 0.947939 18 1 0 -0.920562 -2.057047 1.004554 19 1 0 -1.116965 -0.546169 1.881658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392133 0.000000 3 C 2.422597 2.805880 0.000000 4 C 1.404654 2.427753 1.393692 0.000000 5 H 1.089635 2.154197 3.406448 2.161239 0.000000 6 H 2.154945 1.088231 3.894102 3.414213 2.482818 7 H 3.411329 3.894941 1.089120 2.156659 4.306880 8 H 2.162286 3.409677 2.157852 1.088193 2.482807 9 O 4.689921 4.047739 3.396335 4.428311 5.701847 10 S 4.730895 3.764931 4.269755 4.945329 5.609112 11 O 6.011957 4.895559 5.647978 6.337981 6.843536 12 C 2.797562 2.432406 1.406071 2.424574 3.887011 13 C 2.428842 1.409779 2.442676 2.813495 3.416440 14 C 4.264861 3.750413 2.549078 3.799497 5.349819 15 H 4.856176 4.596394 2.726810 4.094394 5.923179 16 H 4.911717 4.199125 3.383073 4.589978 5.991403 17 C 3.778913 2.522785 3.758811 4.266426 4.660868 18 H 4.078566 2.701758 4.603694 4.860605 4.775594 19 H 4.566412 3.360452 4.194388 4.903694 5.493035 6 7 8 9 10 6 H 0.000000 7 H 4.983145 0.000000 8 H 4.307363 2.488771 0.000000 9 O 4.743924 3.721076 5.316779 0.000000 10 S 4.103544 4.897721 5.924685 1.643902 0.000000 11 O 5.013243 6.257293 7.342674 2.754464 1.450055 12 C 3.418966 2.165273 3.413368 2.385351 3.124733 13 C 2.165419 3.428027 3.901454 2.844822 2.771585 14 C 4.609804 2.791155 4.686538 1.486180 2.765125 15 H 5.539387 2.519418 4.796758 2.025878 3.591531 16 H 4.928780 3.645694 5.519499 2.106779 3.061685 17 C 2.757376 4.623140 5.350988 2.677182 1.994056 18 H 2.481952 5.551337 5.927889 3.636814 2.561170 19 H 3.620758 4.928156 5.982547 2.910921 2.527225 11 12 13 14 15 11 O 0.000000 12 C 4.405247 0.000000 13 C 3.918029 1.411134 0.000000 14 C 3.840492 1.496119 2.455440 0.000000 15 H 4.644423 2.198298 3.420840 1.103259 0.000000 16 H 3.792681 2.198400 2.814820 1.101676 1.807139 17 C 2.715974 2.467581 1.473089 2.732580 3.828668 18 H 2.924880 3.426060 2.176330 3.825150 4.918666 19 H 2.899216 2.814927 2.175946 2.697406 3.767533 16 17 18 19 16 H 0.000000 17 C 2.703213 0.000000 18 H 3.748904 1.093840 0.000000 19 H 2.225793 1.097938 1.758021 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): 2.1633246 0.7208050 0.6047939 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 341.1516434433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611507249153E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-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 0.001184960 0.000960159 0.002194757 2 6 -0.001178187 -0.000209249 0.001787678 3 6 -0.002417496 0.000127502 0.002465642 4 6 -0.000050096 -0.000716319 0.002875779 5 1 0.000023028 -0.000005252 0.000228372 6 1 0.000124668 -0.000048275 0.000211005 7 1 -0.000121477 -0.000001630 0.000305812 8 1 -0.000061350 0.000156344 0.000268037 9 8 0.006852257 0.012618301 0.011311449 10 16 0.023761944 -0.018837293 0.021732813 11 8 0.002323188 0.007087372 0.003875167 12 6 -0.003788323 -0.001321331 -0.008006459 13 6 -0.003450939 -0.001468523 -0.008772696 14 6 -0.010985297 -0.002601890 -0.011092010 15 1 -0.000279894 -0.000029620 -0.000540656 16 1 0.000614880 0.000385277 -0.000092113 17 6 -0.011995474 0.004437321 -0.016993869 18 1 -0.000840259 0.000167945 -0.001459139 19 1 0.000283867 -0.000700839 -0.000299568 ------------------------------------------------------------------- Cartesian Forces: Max 0.023761944 RMS 0.006892517 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 = 0.000004934 at pt 33 Maximum DWI gradient std dev = 0.004421264 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26847 NET REACTION COORDINATE UP TO THIS POINT = 3.76790 # 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 2.782296 -1.116829 -0.424380 2 6 0 1.594913 -1.542902 0.168878 3 6 0 2.141538 1.196570 -0.096651 4 6 0 3.059388 0.252065 -0.557581 5 1 0 3.496819 -1.850426 -0.796488 6 1 0 1.386020 -2.606200 0.268345 7 1 0 2.349033 2.259677 -0.209956 8 1 0 3.984595 0.574074 -1.031523 9 8 0 -1.237407 1.303873 -0.362619 10 16 0 -1.853743 -0.227232 -0.502694 11 8 0 -3.200961 -0.616624 -0.127042 12 6 0 0.925974 0.775475 0.465149 13 6 0 0.641109 -0.600334 0.596565 14 6 0 -0.248846 1.689602 0.646534 15 1 0 -0.048777 2.744639 0.385841 16 1 0 -0.715907 1.636035 1.644122 17 6 0 -0.747502 -0.976658 0.931018 18 1 0 -0.930200 -2.055631 0.986957 19 1 0 -1.114473 -0.554620 1.878114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394049 0.000000 3 C 2.422765 2.806066 0.000000 4 C 1.402994 2.427825 1.395347 0.000000 5 H 1.089573 2.154936 3.407454 2.160761 0.000000 6 H 2.155848 1.088179 3.894238 3.413501 2.482042 7 H 3.410936 3.895102 1.089077 2.157765 4.307479 8 H 2.161781 3.410737 2.158320 1.088264 2.484223 9 O 4.692721 4.050759 3.391094 4.427952 5.705325 10 S 4.721269 3.751696 4.260792 4.936759 5.599070 11 O 6.011487 4.893461 5.641886 6.334978 6.843294 12 C 2.796070 2.431075 1.403758 2.423095 3.885399 13 C 2.427711 1.407512 2.441454 2.811887 3.414440 14 C 4.267404 3.751890 2.551341 3.802738 5.352019 15 H 4.856167 4.596932 2.725214 4.094344 5.923155 16 H 4.908603 4.197841 3.374672 4.584290 5.988242 17 C 3.783679 2.527527 3.758400 4.268266 4.664976 18 H 4.081158 2.703393 4.602889 4.860850 4.777162 19 H 4.560961 3.352456 4.191416 4.899435 5.486038 6 7 8 9 10 6 H 0.000000 7 H 4.983264 0.000000 8 H 4.307713 2.488231 0.000000 9 O 4.750701 3.714757 5.315011 0.000000 10 S 4.092683 4.892212 5.916751 1.656434 0.000000 11 O 5.015489 6.251593 7.339486 2.756691 1.451804 12 C 3.418493 2.164191 3.411122 2.375841 3.109496 13 C 2.164744 3.427411 3.899846 2.841630 2.751701 14 C 4.611911 2.794197 4.688528 1.464386 2.751484 15 H 5.541112 2.517867 4.794617 2.012173 3.588790 16 H 4.930255 3.635986 5.511946 2.099834 3.061903 17 C 2.765222 4.622144 5.352483 2.667270 1.959832 18 H 2.486846 5.550482 5.928306 3.633456 2.532792 19 H 3.612866 4.927086 5.978330 2.913759 2.514348 11 12 13 14 15 11 O 0.000000 12 C 4.395477 0.000000 13 C 3.909651 1.411123 0.000000 14 C 3.825189 1.499577 2.457300 0.000000 15 H 4.636528 2.198644 3.421869 1.105030 0.000000 16 H 3.793018 2.196887 2.817839 1.102814 1.804809 17 C 2.696030 2.467291 1.477064 2.727367 3.825374 18 H 2.909999 3.425321 2.176995 3.821897 4.917401 19 H 2.894464 2.815856 2.174058 2.702337 3.774611 16 17 18 19 16 H 0.000000 17 C 2.708446 0.000000 18 H 3.755820 1.095760 0.000000 19 H 2.238878 1.099898 1.755321 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): 2.1729193 0.7235593 0.6056491 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 341.4264470578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= -0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 0.000039 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640400768648E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-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 0.000841301 0.000580097 0.002526675 2 6 -0.001037217 -0.000456324 0.001072629 3 6 -0.001878417 0.000066589 0.001761491 4 6 -0.000068681 -0.000295368 0.002926573 5 1 0.000084436 0.000012097 0.000321018 6 1 0.000113592 -0.000056956 0.000229778 7 1 -0.000074248 0.000004278 0.000328200 8 1 -0.000005816 0.000112879 0.000332936 9 8 0.000326641 0.009167509 0.006186815 10 16 0.020510599 -0.016384738 0.017139907 11 8 0.002612441 0.007445008 0.003970573 12 6 -0.003731712 -0.001056238 -0.007131146 13 6 -0.003740816 -0.001224223 -0.008413219 14 6 -0.005222211 0.000003209 -0.006003113 15 1 -0.000042381 0.000077156 -0.000305621 16 1 0.000443006 0.000304111 -0.000064008 17 6 -0.008661960 0.002322641 -0.013335980 18 1 -0.000625268 0.000021254 -0.001197743 19 1 0.000156714 -0.000642979 -0.000345766 ------------------------------------------------------------------- Cartesian Forces: Max 0.020510599 RMS 0.005437791 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 = 0.000003005 at pt 33 Maximum DWI gradient std dev = 0.004160571 at pt 35 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 = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 4.03596 # 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 2.783362 -1.116197 -0.420605 2 6 0 1.593491 -1.543666 0.169881 3 6 0 2.139181 1.196636 -0.094616 4 6 0 3.059345 0.251792 -0.553404 5 1 0 3.498795 -1.850128 -0.790217 6 1 0 1.387738 -2.607258 0.272165 7 1 0 2.348165 2.259805 -0.204426 8 1 0 3.985045 0.575607 -1.025313 9 8 0 -1.239342 1.312305 -0.357603 10 16 0 -1.843746 -0.235252 -0.494916 11 8 0 -3.198144 -0.608525 -0.122704 12 6 0 0.920841 0.774135 0.455648 13 6 0 0.635930 -0.601870 0.585011 14 6 0 -0.253832 1.690725 0.640133 15 1 0 -0.048437 2.746386 0.381798 16 1 0 -0.709669 1.640763 1.643794 17 6 0 -0.757547 -0.974944 0.914703 18 1 0 -0.938532 -2.056269 0.969157 19 1 0 -1.112620 -0.564774 1.873596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395420 0.000000 3 C 2.422899 2.806598 0.000000 4 C 1.401855 2.428073 1.396395 0.000000 5 H 1.089546 2.155432 3.408106 2.160385 0.000000 6 H 2.156609 1.088129 3.894716 3.413211 2.481626 7 H 3.410794 3.895642 1.089064 2.158629 4.307975 8 H 2.161461 3.411647 2.158492 1.088336 2.485136 9 O 4.699334 4.057062 3.390717 4.431900 5.712974 10 S 4.710808 3.737446 4.251382 4.927569 5.589076 11 O 6.010399 4.890794 5.634398 6.331021 6.843694 12 C 2.794666 2.430293 1.402016 2.421617 3.883913 13 C 2.426368 1.405787 2.440549 2.810279 3.412535 14 C 4.269487 3.754334 2.551566 3.804235 5.354040 15 H 4.856180 4.598411 2.722934 4.093399 5.923210 16 H 4.905491 4.197327 3.366788 4.578470 5.985140 17 C 3.786956 2.530926 3.758393 4.269530 4.667884 18 H 4.082606 2.704209 4.602752 4.860902 4.777841 19 H 4.554790 3.344237 4.189348 4.895142 5.478429 6 7 8 9 10 6 H 0.000000 7 H 4.983760 0.000000 8 H 4.308142 2.487922 0.000000 9 O 4.760371 3.713681 5.318156 0.000000 10 S 4.081337 4.886901 5.908775 1.667060 0.000000 11 O 5.018084 6.244641 7.335877 2.753483 1.453365 12 C 3.418403 2.163369 3.409106 2.370104 3.092794 13 C 2.164410 3.426973 3.898226 2.840639 2.729367 14 C 4.615497 2.794194 4.688846 1.452553 2.743274 15 H 5.544017 2.514781 4.791787 2.005382 3.589139 16 H 4.932156 3.626221 5.504455 2.096193 3.062620 17 C 2.771200 4.621850 5.353508 2.661277 1.927174 18 H 2.490165 5.550511 5.928431 3.632914 2.505798 19 H 3.603903 4.926810 5.974139 2.918515 2.500596 11 12 13 14 15 11 O 0.000000 12 C 4.383182 0.000000 13 C 3.898850 1.411134 0.000000 14 C 3.812801 1.501342 2.459818 0.000000 15 H 4.629320 2.198801 3.423517 1.106049 0.000000 16 H 3.791085 2.195745 2.821535 1.103457 1.803403 17 C 2.677124 2.467184 1.479750 2.726703 3.825588 18 H 2.897235 3.425222 2.177562 3.823223 4.919629 19 H 2.887307 2.817485 2.172385 2.710392 3.784406 16 17 18 19 16 H 0.000000 17 C 2.715841 0.000000 18 H 3.765044 1.097717 0.000000 19 H 2.253791 1.101723 1.752961 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): 2.1809933 0.7263520 0.6064361 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 341.6565036273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662658458995E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=1.29D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-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 0.000664638 0.000302428 0.002707448 2 6 -0.000946291 -0.000577192 0.000366191 3 6 -0.001449409 0.000017145 0.001124154 4 6 0.000017939 -0.000093447 0.002885822 5 1 0.000140042 0.000021085 0.000405134 6 1 0.000085725 -0.000055187 0.000210450 7 1 -0.000036291 0.000003228 0.000314988 8 1 0.000051968 0.000068908 0.000389584 9 8 -0.003380427 0.006716507 0.003577050 10 16 0.016478741 -0.013368356 0.011774261 11 8 0.002643668 0.007572520 0.004040827 12 6 -0.003406364 -0.000782949 -0.006155467 13 6 -0.003415453 -0.000962973 -0.007649188 14 6 -0.002208913 0.001304419 -0.003293082 15 1 0.000059186 0.000117647 -0.000192361 16 1 0.000328275 0.000251094 -0.000039914 17 6 -0.005369970 0.000184311 -0.009292949 18 1 -0.000369092 -0.000121473 -0.000887176 19 1 0.000112029 -0.000597717 -0.000285768 ------------------------------------------------------------------- Cartesian Forces: Max 0.016478741 RMS 0.004221490 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 = 0.000001740 at pt 33 Maximum DWI gradient std dev = 0.003464235 at pt 36 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 = 0.26817 NET REACTION COORDINATE UP TO THIS POINT = 4.30413 # 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 2.784619 -1.115812 -0.415597 2 6 0 1.591878 -1.544784 0.169946 3 6 0 2.136806 1.196652 -0.093062 4 6 0 3.059544 0.251650 -0.548152 5 1 0 3.502451 -1.849674 -0.780677 6 1 0 1.389249 -2.608547 0.276149 7 1 0 2.347686 2.259932 -0.198092 8 1 0 3.986813 0.576734 -1.016261 9 8 0 -1.245303 1.320331 -0.353383 10 16 0 -1.833744 -0.243397 -0.488560 11 8 0 -3.194675 -0.598090 -0.117095 12 6 0 0.914963 0.772906 0.445176 13 6 0 0.630299 -0.603414 0.571980 14 6 0 -0.256745 1.693448 0.635150 15 1 0 -0.047037 2.749022 0.377813 16 1 0 -0.703502 1.645901 1.643407 17 6 0 -0.764842 -0.976305 0.900913 18 1 0 -0.943774 -2.059842 0.952998 19 1 0 -1.110384 -0.576981 1.869498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396248 0.000000 3 C 2.423051 2.807418 0.000000 4 C 1.401108 2.428350 1.396990 0.000000 5 H 1.089550 2.155674 3.408504 2.160045 0.000000 6 H 2.157273 1.088085 3.895472 3.413222 2.481611 7 H 3.410845 3.896481 1.089066 2.159278 4.308334 8 H 2.161198 3.412278 2.158499 1.088408 2.485470 9 O 4.709451 4.066000 3.394367 4.439789 5.724743 10 S 4.700606 3.723187 4.242102 4.918626 5.580361 11 O 6.009084 4.887711 5.625511 6.326383 6.845312 12 C 2.793527 2.430155 1.400772 2.420256 3.882748 13 C 2.424655 1.404437 2.439689 2.808391 3.410586 14 C 4.271523 3.757655 2.550723 3.804834 5.356289 15 H 4.856410 4.600655 2.720432 4.092081 5.923594 16 H 4.902402 4.197658 3.359242 4.572460 5.982079 17 C 3.788315 2.532116 3.758896 4.270081 4.669080 18 H 4.082298 2.703328 4.603148 4.860350 4.776893 19 H 4.547862 3.335767 4.188277 4.890804 5.470047 6 7 8 9 10 6 H 0.000000 7 H 4.984536 0.000000 8 H 4.308559 2.487829 0.000000 9 O 4.772134 3.717060 5.326104 0.000000 10 S 4.070184 4.882149 5.901691 1.676240 0.000000 11 O 5.020851 6.236395 7.332290 2.745218 1.454623 12 C 3.418734 2.162808 3.407425 2.367303 3.075731 13 C 2.164274 3.426540 3.896337 2.841650 2.706634 14 C 4.620102 2.792536 4.688496 1.446949 2.738799 15 H 5.547685 2.511091 4.788969 2.002910 3.591308 16 H 4.934505 3.616339 5.496909 2.094449 3.064666 17 C 2.773924 4.622648 5.354037 2.660572 1.900090 18 H 2.490421 5.551501 5.927917 3.636362 2.483870 19 H 3.593632 4.927602 5.969931 2.925611 2.488969 11 12 13 14 15 11 O 0.000000 12 C 4.368627 0.000000 13 C 3.886552 1.411158 0.000000 14 C 3.801112 1.502128 2.463009 0.000000 15 H 4.621225 2.198868 3.425684 1.106542 0.000000 16 H 3.786926 2.194837 2.826022 1.103828 1.802651 17 C 2.661480 2.467626 1.481103 2.730637 3.829745 18 H 2.889356 3.425966 2.178088 3.828868 4.925460 19 H 2.879456 2.820092 2.171228 2.721611 3.797122 16 17 18 19 16 H 0.000000 17 C 2.725991 0.000000 18 H 3.777159 1.099446 0.000000 19 H 2.271096 1.103184 1.751174 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): 2.1871935 0.7290232 0.6070895 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 341.8337770268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679952276861E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000700718 0.000108657 0.002694471 2 6 -0.000794072 -0.000597634 -0.000240174 3 6 -0.001158933 -0.000015908 0.000603705 4 6 0.000192538 -0.000045215 0.002800138 5 1 0.000181072 0.000023255 0.000454197 6 1 0.000051736 -0.000047863 0.000147632 7 1 -0.000018154 -0.000002533 0.000259733 8 1 0.000099048 0.000036870 0.000429454 9 8 -0.004897908 0.004985256 0.002729540 10 16 0.012351372 -0.010204249 0.006820749 11 8 0.002430422 0.007466235 0.003989220 12 6 -0.002951555 -0.000534148 -0.005235899 13 6 -0.002643770 -0.000759750 -0.006458966 14 6 -0.001186809 0.001512449 -0.002295782 15 1 0.000058078 0.000108810 -0.000178008 16 1 0.000258206 0.000214269 -0.000038479 17 6 -0.002656342 -0.001481307 -0.005701233 18 1 -0.000138960 -0.000218346 -0.000598949 19 1 0.000123313 -0.000548847 -0.000181348 ------------------------------------------------------------------- Cartesian Forces: Max 0.012351372 RMS 0.003226381 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 = 0.000001004 at pt 33 Maximum DWI gradient std dev = 0.003490370 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 4.57235 # 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 2.786510 -1.115685 -0.409496 2 6 0 1.590333 -1.546182 0.168828 3 6 0 2.134352 1.196603 -0.092179 4 6 0 3.060273 0.251512 -0.541718 5 1 0 3.508080 -1.849154 -0.767993 6 1 0 1.390319 -2.609997 0.279024 7 1 0 2.347282 2.259973 -0.192093 8 1 0 3.990207 0.577546 -1.004024 9 8 0 -1.254392 1.327808 -0.348846 10 16 0 -1.824491 -0.251064 -0.484284 11 8 0 -3.190857 -0.585265 -0.110231 12 6 0 0.908627 0.771825 0.433943 13 6 0 0.625151 -0.605007 0.558581 14 6 0 -0.259188 1.696639 0.630208 15 1 0 -0.045993 2.751725 0.372480 16 1 0 -0.697219 1.651409 1.642708 17 6 0 -0.768769 -0.980955 0.890630 18 1 0 -0.945095 -2.066361 0.939540 19 1 0 -1.106954 -0.591003 1.866704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396648 0.000000 3 C 2.423361 2.808372 0.000000 4 C 1.400592 2.428436 1.397359 0.000000 5 H 1.089569 2.155731 3.408884 2.159752 0.000000 6 H 2.157864 1.088049 3.896355 3.413298 2.481942 7 H 3.411048 3.897441 1.089072 2.159747 4.308601 8 H 2.160875 3.412506 2.158447 1.088486 2.485363 9 O 4.722629 4.076796 3.400982 4.451061 5.740202 10 S 4.691961 3.710109 4.233429 4.910886 5.574110 11 O 6.008313 4.884774 5.615446 6.321630 6.848783 12 C 2.792942 2.430672 1.399872 2.419136 3.882182 13 C 2.422693 1.403316 2.438643 2.806084 3.408663 14 C 4.273924 3.761581 2.549689 3.805342 5.359097 15 H 4.857100 4.603373 2.718127 4.090931 5.924543 16 H 4.899461 4.198787 3.351787 4.566200 5.979128 17 C 3.787940 2.530977 3.759759 4.269914 4.668645 18 H 4.080264 2.700552 4.603735 4.858975 4.774266 19 H 4.540423 3.327238 4.187938 4.886319 5.461054 6 7 8 9 10 6 H 0.000000 7 H 4.985412 0.000000 8 H 4.308835 2.487769 0.000000 9 O 4.784875 3.723648 5.338349 0.000000 10 S 4.059829 4.877947 5.896392 1.684101 0.000000 11 O 5.023767 6.226802 7.329303 2.732524 1.455528 12 C 3.419466 2.162460 3.406116 2.366544 3.059310 13 C 2.164167 3.425983 3.894069 2.844623 2.685812 14 C 4.625075 2.790557 4.688331 1.443957 2.736021 15 H 5.551558 2.507654 4.786724 2.002018 3.593583 16 H 4.937310 3.606360 5.489111 2.093191 3.068264 17 C 2.772995 4.624465 5.354111 2.665056 1.880872 18 H 2.487163 5.553152 5.926625 3.643623 2.468991 19 H 3.582379 4.929346 5.965537 2.934661 2.481443 11 12 13 14 15 11 O 0.000000 12 C 4.352423 0.000000 13 C 3.874225 1.411227 0.000000 14 C 3.788141 1.502529 2.466731 0.000000 15 H 4.610714 2.198882 3.428224 1.106835 0.000000 16 H 3.780706 2.193975 2.831150 1.104117 1.802296 17 C 2.650435 2.468696 1.481421 2.738066 3.837159 18 H 2.887752 3.427421 2.178613 3.837489 4.933953 19 H 2.872448 2.823592 2.170615 2.735129 3.812109 16 17 18 19 16 H 0.000000 17 C 2.738628 0.000000 18 H 3.791794 1.100722 0.000000 19 H 2.290517 1.104152 1.750004 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): 2.1918430 0.7313717 0.6075383 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 341.9592997773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693609225696E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-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 0.000895354 -0.000013423 0.002518494 2 6 -0.000516019 -0.000561597 -0.000663824 3 6 -0.000964382 -0.000049710 0.000187550 4 6 0.000416910 -0.000039284 0.002699553 5 1 0.000203850 0.000025142 0.000454742 6 1 0.000026784 -0.000042119 0.000060401 7 1 -0.000021561 -0.000007938 0.000174671 8 1 0.000128855 0.000022883 0.000449037 9 8 -0.005299985 0.003592339 0.002499307 10 16 0.008762717 -0.007418915 0.003292177 11 8 0.002041402 0.007137413 0.003765380 12 6 -0.002456067 -0.000382376 -0.004414183 13 6 -0.001755982 -0.000648785 -0.005057478 14 6 -0.000968608 0.001191714 -0.001982712 15 1 0.000017861 0.000075043 -0.000199311 16 1 0.000212099 0.000177571 -0.000048285 17 6 -0.000876322 -0.002326270 -0.003247035 18 1 0.000013025 -0.000250141 -0.000389830 19 1 0.000140069 -0.000481546 -0.000098655 ------------------------------------------------------------------- Cartesian Forces: Max 0.008762717 RMS 0.002494395 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 = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003271097 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.84060 # 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 2.789480 -1.115762 -0.402646 2 6 0 1.589341 -1.547756 0.166580 3 6 0 2.131821 1.196445 -0.092142 4 6 0 3.061830 0.251391 -0.534140 5 1 0 3.515653 -1.848542 -0.753213 6 1 0 1.391085 -2.611580 0.279635 7 1 0 2.346406 2.259880 -0.187791 8 1 0 3.995287 0.578374 -0.988803 9 8 0 -1.265754 1.334269 -0.343679 10 16 0 -1.816569 -0.257835 -0.481943 11 8 0 -3.187159 -0.570461 -0.102439 12 6 0 0.902255 0.770765 0.422380 13 6 0 0.621196 -0.606771 0.546024 14 6 0 -0.261862 1.699387 0.624759 15 1 0 -0.046069 2.753776 0.365258 16 1 0 -0.690855 1.656850 1.641550 17 6 0 -0.769790 -0.987915 0.883311 18 1 0 -0.943145 -2.074760 0.928570 19 1 0 -1.102419 -0.605791 1.864982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396771 0.000000 3 C 2.423888 2.809246 0.000000 4 C 1.400205 2.428202 1.397643 0.000000 5 H 1.089583 2.155729 3.409392 2.159553 0.000000 6 H 2.158353 1.088030 3.897174 3.413242 2.482497 7 H 3.411369 3.898310 1.089077 2.160050 4.308826 8 H 2.160474 3.412318 2.158360 1.088567 2.485051 9 O 4.738254 4.088765 3.409660 4.465073 5.758460 10 S 4.685938 3.699284 4.225714 4.905182 5.571044 11 O 6.008968 4.882871 5.604785 6.317568 6.854538 12 C 2.793075 2.431678 1.399203 2.418355 3.882350 13 C 2.420847 1.402403 2.437382 2.803550 3.407036 14 C 4.276834 3.765742 2.548845 3.806135 5.362483 15 H 4.858327 4.606215 2.716192 4.090218 5.926059 16 H 4.896820 4.200515 3.344422 4.559779 5.976402 17 C 3.786612 2.528364 3.760623 4.269234 4.667324 18 H 4.077292 2.696637 4.604135 4.856988 4.770792 19 H 4.533109 3.319252 4.187923 4.881753 5.452152 6 7 8 9 10 6 H 0.000000 7 H 4.986206 0.000000 8 H 4.308899 2.487547 0.000000 9 O 4.797607 3.732124 5.354075 0.000000 10 S 4.050822 4.873990 5.893541 1.690358 0.000000 11 O 5.027173 6.215984 7.327551 2.716246 1.456116 12 C 3.420466 2.162254 3.405187 2.367413 3.044310 13 C 2.164012 3.425277 3.891626 2.849524 2.668553 14 C 4.629879 2.788808 4.688664 1.441868 2.733610 15 H 5.555159 2.504742 4.785229 2.001305 3.594750 16 H 4.940524 3.596539 5.481040 2.091818 3.072861 17 C 2.769493 4.626674 5.353881 2.672831 1.868873 18 H 2.481516 5.554864 5.924826 3.652968 2.460414 19 H 3.571284 4.931566 5.960952 2.944265 2.477729 11 12 13 14 15 11 O 0.000000 12 C 4.335623 0.000000 13 C 3.863339 1.411343 0.000000 14 C 3.773379 1.502818 2.470699 0.000000 15 H 4.597362 2.198844 3.430918 1.107089 0.000000 16 H 3.772790 2.193062 2.836483 1.104404 1.802199 17 C 2.643794 2.470051 1.481174 2.747077 3.846090 18 H 2.891625 3.429103 2.179105 3.847159 4.943363 19 H 2.866729 2.827495 2.170368 2.749279 3.827760 16 17 18 19 16 H 0.000000 17 C 2.752443 0.000000 18 H 3.807480 1.101514 0.000000 19 H 2.310596 1.104689 1.749315 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): 2.1958714 0.7331966 0.6077167 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 342.0406745583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000277 -0.000172 0.000134 Rot= 1.000000 -0.000035 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704729082402E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-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 0.001132091 -0.000058314 0.002267352 2 6 -0.000163311 -0.000501459 -0.000869781 3 6 -0.000810782 -0.000091356 -0.000131503 4 6 0.000645664 -0.000008180 0.002575645 5 1 0.000210936 0.000029439 0.000418489 6 1 0.000020115 -0.000040024 -0.000018373 7 1 -0.000037283 -0.000009662 0.000084509 8 1 0.000142478 0.000023324 0.000448107 9 8 -0.005155751 0.002451764 0.002322416 10 16 0.005953705 -0.005311594 0.001359512 11 8 0.001558275 0.006612645 0.003413487 12 6 -0.001970994 -0.000342320 -0.003683853 13 6 -0.001018068 -0.000612443 -0.003788345 14 6 -0.000908591 0.000749334 -0.001822950 15 1 -0.000018035 0.000036883 -0.000212464 16 1 0.000178077 0.000137769 -0.000059139 17 6 0.000022804 -0.002432320 -0.001974500 18 1 0.000081172 -0.000233286 -0.000269066 19 1 0.000137496 -0.000400202 -0.000059543 ------------------------------------------------------------------- Cartesian Forces: Max 0.006612645 RMS 0.001987803 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003176679 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26856 NET REACTION COORDINATE UP TO THIS POINT = 5.10916 # 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 2.793785 -1.115887 -0.395301 2 6 0 1.589326 -1.549417 0.163528 3 6 0 2.129283 1.196138 -0.093003 4 6 0 3.064425 0.251412 -0.525551 5 1 0 3.524961 -1.847702 -0.737390 6 1 0 1.392060 -2.613302 0.277734 7 1 0 2.344632 2.259669 -0.186002 8 1 0 4.001935 0.579593 -0.971114 9 8 0 -1.278540 1.339433 -0.338035 10 16 0 -1.810249 -0.263656 -0.480860 11 8 0 -3.184042 -0.554278 -0.094075 12 6 0 0.896210 0.769511 0.410856 13 6 0 0.618603 -0.608839 0.534759 14 6 0 -0.264800 1.701236 0.618767 15 1 0 -0.047236 2.754819 0.356422 16 1 0 -0.684453 1.661763 1.639899 17 6 0 -0.768973 -0.995848 0.877518 18 1 0 -0.939346 -2.083772 0.918979 19 1 0 -1.097310 -0.620326 1.863502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 C 2.424543 2.809882 0.000000 4 C 1.399900 2.427702 1.397889 0.000000 5 H 1.089585 2.155762 3.410002 2.159456 0.000000 6 H 2.158717 1.088029 3.897791 3.413013 2.483120 7 H 3.411734 3.898949 1.089092 2.160206 4.309026 8 H 2.160056 3.411859 2.158247 1.088648 2.484732 9 O 4.755598 4.101424 3.419625 4.481105 5.778489 10 S 4.683028 3.691277 4.219164 4.902014 5.571308 11 O 6.011702 4.882797 5.594228 6.314955 6.862763 12 C 2.793816 2.432901 1.398697 2.417941 3.883117 13 C 2.419407 1.401715 2.436018 2.801131 3.405886 14 C 4.280124 3.769850 2.548210 3.807255 5.366228 15 H 4.859924 4.608904 2.714537 4.089910 5.927919 16 H 4.894438 4.202550 3.337195 4.553279 5.973861 17 C 3.785198 2.525429 3.761197 4.268396 4.665989 18 H 4.074360 2.692661 4.604173 4.854888 4.767528 19 H 4.526411 3.312270 4.187882 4.877247 5.443940 6 7 8 9 10 6 H 0.000000 7 H 4.986812 0.000000 8 H 4.308787 2.487109 0.000000 9 O 4.809926 3.741300 5.372296 0.000000 10 S 4.043648 4.870025 5.893463 1.694995 0.000000 11 O 5.031753 6.204271 7.327560 2.697516 1.456493 12 C 3.421551 2.162114 3.404620 2.369639 3.031091 13 C 2.163832 3.424472 3.889340 2.855991 2.655175 14 C 4.634298 2.787227 4.689438 1.440153 2.731006 15 H 5.558281 2.502085 4.784324 2.000425 3.594502 16 H 4.944045 3.587026 5.472725 2.090230 3.077706 17 C 2.765133 4.628607 5.353599 2.681560 1.861599 18 H 2.475289 5.556165 5.923025 3.662440 2.455778 19 H 3.561401 4.933741 5.956270 2.953009 2.476192 11 12 13 14 15 11 O 0.000000 12 C 4.319240 0.000000 13 C 3.854675 1.411477 0.000000 14 C 3.757321 1.503091 2.474652 0.000000 15 H 4.581771 2.198751 3.433561 1.107338 0.000000 16 H 3.763702 2.192067 2.841641 1.104707 1.802257 17 C 2.640367 2.471255 1.480752 2.755976 3.854861 18 H 2.899015 3.430551 2.179509 3.856348 4.952201 19 H 2.861978 2.831246 2.170264 2.762623 3.842597 16 17 18 19 16 H 0.000000 17 C 2.766093 0.000000 18 H 3.822791 1.101964 0.000000 19 H 2.329889 1.104982 1.748927 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): 2.2003171 0.7343911 0.6075825 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 342.0893252259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000319 -0.000190 0.000112 Rot= 1.000000 -0.000023 0.000088 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714006795134E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-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 0.001320092 -0.000036281 0.002022485 2 6 0.000172093 -0.000431510 -0.000896283 3 6 -0.000662064 -0.000127212 -0.000346820 4 6 0.000832942 0.000055588 0.002410437 5 1 0.000208373 0.000034938 0.000369961 6 1 0.000029234 -0.000037971 -0.000067616 7 1 -0.000052534 -0.000008872 0.000011352 8 1 0.000143648 0.000030299 0.000429246 9 8 -0.004678118 0.001584331 0.002082196 10 16 0.003783211 -0.003819185 0.000509797 11 8 0.001052247 0.005938123 0.003018246 12 6 -0.001527646 -0.000365178 -0.003054015 13 6 -0.000508557 -0.000609444 -0.002849075 14 6 -0.000815038 0.000365498 -0.001664358 15 1 -0.000036202 0.000005363 -0.000207370 16 1 0.000152054 0.000099912 -0.000066727 17 6 0.000367701 -0.002159977 -0.001443220 18 1 0.000095667 -0.000196934 -0.000208127 19 1 0.000122899 -0.000321488 -0.000050109 ------------------------------------------------------------------- Cartesian Forces: Max 0.005938123 RMS 0.001616728 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003644568 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 5.37797 # 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 2.799508 -1.115868 -0.387488 2 6 0 1.590520 -1.551099 0.160057 3 6 0 2.126865 1.195692 -0.094676 4 6 0 3.068147 0.251724 -0.516119 5 1 0 3.535866 -1.846476 -0.720909 6 1 0 1.393848 -2.615147 0.273882 7 1 0 2.341897 2.259399 -0.186746 8 1 0 4.009964 0.581453 -0.951515 9 8 0 -1.291929 1.343305 -0.332168 10 16 0 -1.805697 -0.268630 -0.480395 11 8 0 -3.181875 -0.537285 -0.085322 12 6 0 0.890721 0.767900 0.399503 13 6 0 0.617183 -0.611294 0.524500 14 6 0 -0.267772 1.702082 0.612349 15 1 0 -0.049072 2.754810 0.346516 16 1 0 -0.677940 1.665889 1.637788 17 6 0 -0.767215 -1.003909 0.872027 18 1 0 -0.934833 -2.092660 0.909678 19 1 0 -1.091936 -0.634177 1.861612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396740 0.000000 3 C 2.425180 2.810234 0.000000 4 C 1.399650 2.427090 1.398106 0.000000 5 H 1.089579 2.155857 3.410607 2.159432 0.000000 6 H 2.158965 1.088042 3.898159 3.412672 2.483688 7 H 3.412057 3.899325 1.089123 2.160251 4.309188 8 H 2.159683 3.411317 2.158131 1.088720 2.484510 9 O 4.773934 4.114411 3.430211 4.498405 5.799434 10 S 4.683412 3.686353 4.214031 4.901673 5.574921 11 O 6.016893 4.885058 5.584444 6.314340 6.873573 12 C 2.794888 2.434093 1.398310 2.417847 3.884209 13 C 2.418441 1.401227 2.434690 2.799091 3.405206 14 C 4.283540 3.773725 2.547666 3.808586 5.370056 15 H 4.861616 4.611277 2.712968 4.089820 5.929840 16 H 4.892091 4.204595 3.330082 4.546685 5.971292 17 C 3.784234 2.522942 3.761444 4.267735 4.665177 18 H 4.072108 2.689355 4.603909 4.853131 4.765141 19 H 4.520377 3.306298 4.187620 4.872854 5.436509 6 7 8 9 10 6 H 0.000000 7 H 4.987201 0.000000 8 H 4.308586 2.486528 0.000000 9 O 4.821830 3.750343 5.392039 0.000000 10 S 4.038832 4.866179 5.896313 1.698312 0.000000 11 O 5.038232 6.192236 7.329695 2.677582 1.456752 12 C 3.422561 2.161983 3.404364 2.372846 3.019815 13 C 2.163664 3.423651 3.887445 2.863398 2.645294 14 C 4.638319 2.785593 4.690470 1.438656 2.728187 15 H 5.560911 2.499306 4.783737 1.999413 3.593146 16 H 4.947708 3.577792 5.464151 2.088485 3.082353 17 C 2.761170 4.629985 5.353515 2.689763 1.856913 18 H 2.469814 5.556935 5.921650 3.670907 2.453120 19 H 3.553062 4.935561 5.951540 2.960254 2.475495 11 12 13 14 15 11 O 0.000000 12 C 4.304021 0.000000 13 C 3.848403 1.411602 0.000000 14 C 3.740789 1.503365 2.478421 0.000000 15 H 4.564957 2.198597 3.436019 1.107580 0.000000 16 H 3.754035 2.190989 2.846457 1.105022 1.802389 17 C 2.639098 2.472112 1.480365 2.763922 3.862623 18 H 2.908336 3.431578 2.179808 3.864381 4.959807 19 H 2.857934 2.834520 2.170133 2.774528 3.855945 16 17 18 19 16 H 0.000000 17 C 2.778882 0.000000 18 H 3.837034 1.102222 0.000000 19 H 2.347721 1.105181 1.748723 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): 2.2058230 0.7349181 0.6071037 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 342.1128853406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721819404257E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001427750 0.000022636 0.001820970 2 6 0.000437106 -0.000357328 -0.000813403 3 6 -0.000504709 -0.000143561 -0.000460088 4 6 0.000950937 0.000133009 0.002202052 5 1 0.000200414 0.000040617 0.000326588 6 1 0.000045815 -0.000033756 -0.000086235 7 1 -0.000059544 -0.000007880 -0.000034861 8 1 0.000135649 0.000037801 0.000396682 9 8 -0.003996892 0.000965368 0.001789340 10 16 0.002058160 -0.002741731 0.000210423 11 8 0.000575749 0.005165959 0.002644653 12 6 -0.001142031 -0.000399165 -0.002536190 13 6 -0.000194738 -0.000606540 -0.002234743 14 6 -0.000668527 0.000088216 -0.001484519 15 1 -0.000039338 -0.000016241 -0.000188965 16 1 0.000132367 0.000067674 -0.000070006 17 6 0.000446956 -0.001798303 -0.001250756 18 1 0.000087264 -0.000159707 -0.000178357 19 1 0.000107611 -0.000257067 -0.000052585 ------------------------------------------------------------------- Cartesian Forces: Max 0.005165959 RMS 0.001324636 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004422959 at pt 72 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 5.64689 # 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 2.806627 -1.115542 -0.379089 2 6 0 1.592999 -1.552738 0.156489 3 6 0 2.124739 1.195167 -0.096971 4 6 0 3.072974 0.252441 -0.506032 5 1 0 3.548330 -1.844745 -0.703599 6 1 0 1.396910 -2.617059 0.268935 7 1 0 2.338465 2.259142 -0.189488 8 1 0 4.019145 0.584059 -0.930565 9 8 0 -1.305149 1.346012 -0.326351 10 16 0 -1.803108 -0.272818 -0.480138 11 8 0 -3.180936 -0.520044 -0.076197 12 6 0 0.885925 0.765868 0.388293 13 6 0 0.616654 -0.614147 0.514696 14 6 0 -0.270488 1.701997 0.605649 15 1 0 -0.051105 2.753867 0.336060 16 1 0 -0.671192 1.669107 1.635273 17 6 0 -0.765048 -1.011788 0.866085 18 1 0 -0.930199 -2.101202 0.899847 19 1 0 -1.086319 -0.647435 1.858983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.425684 2.810334 0.000000 4 C 1.399440 2.426506 1.398289 0.000000 5 H 1.089572 2.156000 3.411111 2.159441 0.000000 6 H 2.159118 1.088060 3.898294 3.412301 2.484129 7 H 3.412275 3.899468 1.089165 2.160220 4.309289 8 H 2.159391 3.410831 2.158033 1.088778 2.484405 9 O 4.792570 4.127366 3.440858 4.516208 5.820610 10 S 4.687222 3.684703 4.210674 4.904359 5.582004 11 O 6.024722 4.889894 5.576071 6.316081 6.887052 12 C 2.796010 2.435081 1.398013 2.417975 3.885347 13 C 2.417897 1.400898 2.433531 2.797564 3.404899 14 C 4.286825 3.777252 2.547089 3.809958 5.373721 15 H 4.863167 4.613261 2.711338 4.089757 5.931614 16 H 4.889493 4.206382 3.323028 4.539923 5.968403 17 C 3.783925 2.521218 3.761515 4.267481 4.665078 18 H 4.070758 2.686991 4.603514 4.851960 4.763825 19 H 4.514767 3.301032 4.187104 4.868551 5.429581 6 7 8 9 10 6 H 0.000000 7 H 4.987386 0.000000 8 H 4.308372 2.485917 0.000000 9 O 4.833366 3.758785 5.412370 0.000000 10 S 4.036916 4.862913 5.902181 1.700654 0.000000 11 O 5.047105 6.180655 7.334177 2.657691 1.456949 12 C 3.423382 2.161845 3.404336 2.376571 3.010637 13 C 2.163529 3.422907 3.886054 2.871047 2.638456 14 C 4.641965 2.783754 4.691555 1.437315 2.725391 15 H 5.563102 2.496197 4.783235 1.998367 3.591172 16 H 4.951277 3.568743 5.455282 2.086686 3.086627 17 C 2.758179 4.630876 5.353800 2.696819 1.853635 18 H 2.465684 5.557285 5.920898 3.677966 2.451391 19 H 3.545998 4.936960 5.946757 2.966042 2.474998 11 12 13 14 15 11 O 0.000000 12 C 4.290533 0.000000 13 C 3.844438 1.411709 0.000000 14 C 3.724660 1.503620 2.481898 0.000000 15 H 4.547999 2.198385 3.438216 1.107808 0.000000 16 H 3.744373 2.189843 2.850875 1.105337 1.802545 17 C 2.639360 2.472662 1.480100 2.770748 3.869212 18 H 2.918654 3.432212 2.180007 3.871188 4.966121 19 H 2.854570 2.837270 2.169870 2.785006 3.867793 16 17 18 19 16 H 0.000000 17 C 2.790636 0.000000 18 H 3.850086 1.102378 0.000000 19 H 2.364052 1.105357 1.748643 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): 2.2126208 0.7347688 0.6062524 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 342.1139093629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000392 -0.000192 0.000039 Rot= 1.000000 -0.000014 0.000093 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728409743413E-01 A.U. after 16 cycles NFock= 15 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=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-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 0.001458270 0.000088214 0.001664008 2 6 0.000618236 -0.000282653 -0.000681529 3 6 -0.000342594 -0.000139863 -0.000487552 4 6 0.000998245 0.000203276 0.001966018 5 1 0.000188479 0.000045835 0.000293569 6 1 0.000062227 -0.000027957 -0.000083815 7 1 -0.000057169 -0.000007436 -0.000055708 8 1 0.000121857 0.000042977 0.000355454 9 8 -0.003231686 0.000541082 0.001465579 10 16 0.000677873 -0.001920146 0.000148483 11 8 0.000165076 0.004348324 0.002330842 12 6 -0.000818285 -0.000416277 -0.002120801 13 6 -0.000017440 -0.000587294 -0.001852086 14 6 -0.000494829 -0.000089559 -0.001294274 15 1 -0.000033963 -0.000028567 -0.000164058 16 1 0.000116877 0.000041780 -0.000069622 17 6 0.000420503 -0.001473120 -0.001191513 18 1 0.000072928 -0.000128408 -0.000164859 19 1 0.000095394 -0.000210208 -0.000058137 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348324 RMS 0.001090461 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005364120 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 5.91579 # 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 2.815040 -1.114820 -0.369967 2 6 0 1.596724 -1.554274 0.153072 3 6 0 2.123103 1.194639 -0.099633 4 6 0 3.078808 0.253613 -0.495493 5 1 0 3.562280 -1.842462 -0.685130 6 1 0 1.401469 -2.618958 0.263682 7 1 0 2.334770 2.258959 -0.193454 8 1 0 4.029211 0.587388 -0.908838 9 8 0 -1.317506 1.347705 -0.320905 10 16 0 -1.802676 -0.276193 -0.479860 11 8 0 -3.181394 -0.503175 -0.066588 12 6 0 0.881923 0.763444 0.377181 13 6 0 0.616762 -0.617334 0.504860 14 6 0 -0.272692 1.701120 0.598808 15 1 0 -0.052963 2.752178 0.325504 16 1 0 -0.664148 1.671349 1.632400 17 6 0 -0.762755 -1.019438 0.859235 18 1 0 -0.925685 -2.109413 0.888793 19 1 0 -1.080414 -0.660473 1.855454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.425996 2.810242 0.000000 4 C 1.399264 2.426039 1.398430 0.000000 5 H 1.089568 2.156165 3.411454 2.159454 0.000000 6 H 2.159196 1.088077 3.898241 3.411962 2.484411 7 H 3.412360 3.899428 1.089212 2.160146 4.309313 8 H 2.159191 3.410479 2.157965 1.088819 2.484400 9 O 4.810860 4.139912 3.451113 4.533773 5.841416 10 S 4.694537 3.686463 4.209473 4.910176 5.592681 11 O 6.035178 4.897291 5.569682 6.320349 6.903146 12 C 2.796971 2.435771 1.397787 2.418220 3.886330 13 C 2.417693 1.400691 2.432636 2.796591 3.404863 14 C 4.289771 3.780342 2.546405 3.811210 5.377033 15 H 4.864442 4.614838 2.709601 4.089603 5.933135 16 H 4.886406 4.207683 3.316016 4.532948 5.964940 17 C 3.784264 2.520288 3.761614 4.267733 4.665657 18 H 4.070224 2.685519 4.603135 4.851402 4.763437 19 H 4.509268 3.296067 4.186446 4.864322 5.422756 6 7 8 9 10 6 H 0.000000 7 H 4.987394 0.000000 8 H 4.308189 2.485368 0.000000 9 O 4.844480 3.766397 5.432415 0.000000 10 S 4.038310 4.860811 5.911066 1.702264 0.000000 11 O 5.058482 6.170376 7.341086 2.639036 1.457113 12 C 3.423953 2.161702 3.404448 2.380372 3.003737 13 C 2.163431 3.422317 3.885190 2.878308 2.634337 14 C 4.645235 2.781676 4.692523 1.436110 2.722893 15 H 5.564917 2.492760 4.782684 1.997363 3.589031 16 H 4.954482 3.559851 5.446144 2.084951 3.090438 17 C 2.756268 4.631490 5.354522 2.702562 1.851222 18 H 2.462934 5.557382 5.920744 3.683552 2.450106 19 H 3.539654 4.938075 5.941948 2.970779 2.474475 11 12 13 14 15 11 O 0.000000 12 C 4.279229 0.000000 13 C 3.842600 1.411793 0.000000 14 C 3.709746 1.503826 2.484992 0.000000 15 H 4.531903 2.198124 3.440104 1.108016 0.000000 16 H 3.735189 2.188653 2.854846 1.105638 1.802697 17 C 2.640736 2.473056 1.479978 2.776584 3.874759 18 H 2.929330 3.432565 2.180103 3.876939 4.971319 19 H 2.851859 2.839647 2.169418 2.794404 3.878478 16 17 18 19 16 H 0.000000 17 C 2.801399 0.000000 18 H 3.862060 1.102482 0.000000 19 H 2.379164 1.105539 1.748658 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): 2.2206814 0.7339559 0.6050131 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 342.0925751006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000437 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733982928905E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-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 0.001425686 0.000140433 0.001536465 2 6 0.000721369 -0.000211731 -0.000540976 3 6 -0.000188292 -0.000124116 -0.000453494 4 6 0.000990341 0.000252602 0.001726718 5 1 0.000172796 0.000049907 0.000268604 6 1 0.000073859 -0.000021760 -0.000071180 7 1 -0.000048150 -0.000007196 -0.000058615 8 1 0.000105926 0.000045069 0.000311002 9 8 -0.002485644 0.000262900 0.001129710 10 16 -0.000389650 -0.001269205 0.000169101 11 8 -0.000156128 0.003538886 0.002097202 12 6 -0.000555120 -0.000408623 -0.001783828 13 6 0.000076151 -0.000548460 -0.001606222 14 6 -0.000325854 -0.000191334 -0.001110777 15 1 -0.000025455 -0.000033703 -0.000137866 16 1 0.000103062 0.000021755 -0.000066631 17 6 0.000360263 -0.001212814 -0.001183735 18 1 0.000059279 -0.000103527 -0.000161118 19 1 0.000085558 -0.000179083 -0.000064360 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538886 RMS 0.000908909 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006376013 at pt 36 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 = 0.26886 NET REACTION COORDINATE UP TO THIS POINT = 6.18465 # 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 2.824527 -1.113693 -0.360092 2 6 0 1.601538 -1.555647 0.149971 3 6 0 2.122130 1.194169 -0.102373 4 6 0 3.085484 0.255214 -0.484705 5 1 0 3.577462 -1.839674 -0.665373 6 1 0 1.407461 -2.620758 0.258682 7 1 0 2.331272 2.258885 -0.197860 8 1 0 4.039869 0.591307 -0.886907 9 8 0 -1.328441 1.348556 -0.316199 10 16 0 -1.804490 -0.278679 -0.479463 11 8 0 -3.183254 -0.487345 -0.056294 12 6 0 0.878785 0.760734 0.366227 13 6 0 0.617315 -0.620727 0.494724 14 6 0 -0.274232 1.699616 0.591955 15 1 0 -0.054414 2.749957 0.315239 16 1 0 -0.656921 1.672583 1.629190 17 6 0 -0.760491 -1.026869 0.851188 18 1 0 -0.921375 -2.117352 0.875917 19 1 0 -1.074261 -0.673713 1.850925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.426109 2.810015 0.000000 4 C 1.399119 2.425722 1.398522 0.000000 5 H 1.089567 2.156324 3.411622 2.159453 0.000000 6 H 2.159213 1.088092 3.898048 3.411686 2.484527 7 H 3.412317 3.899251 1.089256 2.160050 4.309263 8 H 2.159077 3.410277 2.157929 1.088841 2.484465 9 O 4.828223 4.151685 3.460636 4.550443 5.861281 10 S 4.705241 3.691593 4.210680 4.919036 5.606842 11 O 6.047978 4.906939 5.565673 6.327085 6.921492 12 C 2.797665 2.436136 1.397627 2.418503 3.887053 13 C 2.417749 1.400580 2.432045 2.796143 3.405015 14 C 4.292250 3.782935 2.545608 3.812242 5.379869 15 H 4.865405 4.616029 2.707808 4.089330 5.934378 16 H 4.882731 4.208348 3.309126 4.525824 5.960786 17 C 3.785114 2.520018 3.761887 4.268474 4.666738 18 H 4.070237 2.684697 4.602841 4.851318 4.763634 19 H 4.503634 3.291041 4.185842 4.860201 5.415694 6 7 8 9 10 6 H 0.000000 7 H 4.987261 0.000000 8 H 4.308051 2.484936 0.000000 9 O 4.855008 3.773089 5.451411 0.000000 10 S 4.043120 4.860356 5.922788 1.703283 0.000000 11 O 5.072014 6.162128 7.350300 2.622673 1.457259 12 C 3.424259 2.161567 3.404630 2.383922 2.999255 13 C 2.163370 3.421913 3.884818 2.884725 2.632712 14 C 4.648095 2.779431 4.693277 1.435042 2.720897 15 H 5.566405 2.489160 4.782058 1.996443 3.587054 16 H 4.957090 3.551219 5.436887 2.083380 3.093664 17 C 2.755278 4.632028 5.355644 2.707029 1.849421 18 H 2.461274 5.557352 5.921007 3.687732 2.449014 19 H 3.533435 4.939160 5.937198 2.974997 2.473863 11 12 13 14 15 11 O 0.000000 12 C 4.270408 0.000000 13 C 3.842621 1.411847 0.000000 14 C 3.696679 1.503961 2.487630 0.000000 15 H 4.517500 2.197833 3.441649 1.108201 0.000000 16 H 3.726728 2.187450 2.858315 1.105910 1.802836 17 C 2.642800 2.473446 1.479988 2.781613 3.879459 18 H 2.939735 3.432745 2.180082 3.881839 4.975609 19 H 2.849574 2.841893 2.168759 2.803167 3.888437 16 17 18 19 16 H 0.000000 17 C 2.811238 0.000000 18 H 3.873108 1.102565 0.000000 19 H 2.393417 1.105733 1.748745 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): 2.2297970 0.7325317 0.6034016 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 342.0493722448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738737860220E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-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 0.001346336 0.000170854 0.001421507 2 6 0.000759744 -0.000149181 -0.000415651 3 6 -0.000055378 -0.000104536 -0.000382229 4 6 0.000946685 0.000276165 0.001507604 5 1 0.000154144 0.000052203 0.000247417 6 1 0.000079098 -0.000015982 -0.000056264 7 1 -0.000036204 -0.000006739 -0.000051484 8 1 0.000090943 0.000044402 0.000268418 9 8 -0.001833031 0.000092498 0.000800323 10 16 -0.001156849 -0.000754578 0.000197238 11 8 -0.000375458 0.002791858 0.001948619 12 6 -0.000350360 -0.000379928 -0.001503713 13 6 0.000122916 -0.000494816 -0.001430751 14 6 -0.000185523 -0.000240655 -0.000948084 15 1 -0.000017076 -0.000033927 -0.000113688 16 1 0.000089103 0.000006928 -0.000061891 17 6 0.000296082 -0.001011461 -0.001193535 18 1 0.000048170 -0.000083483 -0.000162867 19 1 0.000076662 -0.000159622 -0.000070969 ------------------------------------------------------------------- Cartesian Forces: Max 0.002791858 RMS 0.000776544 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007328201 at pt 36 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 = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 6.45346 # 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 2.834735 -1.112233 -0.349597 2 6 0 1.607172 -1.556819 0.147265 3 6 0 2.121913 1.193791 -0.104900 4 6 0 3.092772 0.257145 -0.473847 5 1 0 3.593395 -1.836513 -0.644572 6 1 0 1.414562 -2.622386 0.254216 7 1 0 2.328345 2.258925 -0.202038 8 1 0 4.050812 0.595602 -0.865248 9 8 0 -1.337613 1.348763 -0.312600 10 16 0 -1.808423 -0.280228 -0.478955 11 8 0 -3.186308 -0.473130 -0.045084 12 6 0 0.876514 0.757890 0.355597 13 6 0 0.618173 -0.624165 0.484259 14 6 0 -0.275095 1.697661 0.585195 15 1 0 -0.055373 2.747421 0.305570 16 1 0 -0.649800 1.672839 1.625646 17 6 0 -0.758344 -1.034071 0.841832 18 1 0 -0.917295 -2.125035 0.860854 19 1 0 -1.068026 -0.687456 1.845352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.426054 2.809697 0.000000 4 C 1.399006 2.425542 1.398568 0.000000 5 H 1.089567 2.156459 3.411634 2.159439 0.000000 6 H 2.159177 1.088105 3.897758 3.411476 2.484498 7 H 3.412172 3.898975 1.089294 2.159943 4.309154 8 H 2.159037 3.410201 2.157918 1.088847 2.484575 9 O 4.844208 4.162407 3.469218 4.565735 5.879713 10 S 4.718886 3.699747 4.214284 4.930569 5.623975 11 O 6.062520 4.918214 5.564119 6.335928 6.941367 12 C 2.798087 2.436214 1.397528 2.418785 3.887507 13 C 2.417989 1.400544 2.431729 2.796125 3.405289 14 C 4.294227 3.785016 2.544752 3.813028 5.382186 15 H 4.866097 4.616881 2.706072 4.088982 5.935379 16 H 4.878544 4.208351 3.302524 4.518728 5.956017 17 C 3.786269 2.520189 3.762386 4.269584 4.668077 18 H 4.070466 2.684215 4.602616 4.851479 4.764019 19 H 4.497753 3.285722 4.185485 4.856253 5.408225 6 7 8 9 10 6 H 0.000000 7 H 4.987020 0.000000 8 H 4.307953 2.484630 0.000000 9 O 4.864748 3.778871 5.468802 0.000000 10 S 4.051035 4.861773 5.936913 1.703804 0.000000 11 O 5.086933 6.156310 7.361438 2.609317 1.457402 12 C 3.424331 2.161452 3.404845 2.387043 2.997174 13 C 2.163340 3.421681 3.884844 2.890074 2.633334 14 C 4.650516 2.777166 4.693803 1.434123 2.719478 15 H 5.567600 2.485639 4.781411 1.995625 3.585433 16 H 4.958968 3.543059 5.427775 2.082044 3.096163 17 C 2.754915 4.632616 5.357046 2.710380 1.848087 18 H 2.460269 5.557250 5.921434 3.690655 2.447961 19 H 3.526884 4.940476 5.932629 2.979198 2.473141 11 12 13 14 15 11 O 0.000000 12 C 4.264092 0.000000 13 C 3.844099 1.411868 0.000000 14 C 3.685750 1.504024 2.489778 0.000000 15 H 4.505293 2.197532 3.442846 1.108361 0.000000 16 H 3.718924 2.186273 2.861249 1.106145 1.802961 17 C 2.645049 2.473926 1.480095 2.785992 3.883481 18 H 2.949227 3.432826 2.179931 3.886054 4.979165 19 H 2.847245 2.844228 2.167913 2.811676 3.898048 16 17 18 19 16 H 0.000000 17 C 2.820196 0.000000 18 H 3.883337 1.102647 0.000000 19 H 2.407110 1.105937 1.748882 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): 2.2396306 0.7306040 0.6014786 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 341.9868819099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742862687678E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.91D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-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 0.001237228 0.000180794 0.001308579 2 6 0.000749261 -0.000098587 -0.000317500 3 6 0.000047004 -0.000085683 -0.000293306 4 6 0.000883512 0.000277220 0.001323466 5 1 0.000134359 0.000052333 0.000226893 6 1 0.000078536 -0.000011114 -0.000043500 7 1 -0.000024351 -0.000005894 -0.000040027 8 1 0.000078488 0.000041792 0.000231369 9 8 -0.001310556 -0.000003864 0.000495261 10 16 -0.001649794 -0.000363825 0.000203291 11 8 -0.000493449 0.002152469 0.001872797 12 6 -0.000200494 -0.000338908 -0.001268291 13 6 0.000144190 -0.000434487 -0.001289349 14 6 -0.000084961 -0.000256413 -0.000814141 15 1 -0.000010339 -0.000031300 -0.000093216 16 1 0.000074520 -0.000003424 -0.000056230 17 6 0.000239146 -0.000857023 -0.001202231 18 1 0.000039725 -0.000066711 -0.000166269 19 1 0.000067976 -0.000147375 -0.000077597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152469 RMS 0.000684820 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008105561 at pt 36 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 = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 6.72229 # 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 2.845250 -1.110554 -0.338745 2 6 0 1.613288 -1.557780 0.144929 3 6 0 2.122431 1.193513 -0.106959 4 6 0 3.100408 0.259279 -0.463024 5 1 0 3.609492 -1.833146 -0.623255 6 1 0 1.422298 -2.623808 0.250298 7 1 0 2.326198 2.259064 -0.205491 8 1 0 4.061766 0.600051 -0.844133 9 8 0 -1.344951 1.348517 -0.310378 10 16 0 -1.814126 -0.280885 -0.478407 11 8 0 -3.190168 -0.460830 -0.032767 12 6 0 0.875022 0.755064 0.345481 13 6 0 0.619232 -0.627500 0.473596 14 6 0 -0.275403 1.695428 0.578583 15 1 0 -0.055885 2.744759 0.296662 16 1 0 -0.643156 1.672224 1.621755 17 6 0 -0.756357 -1.041016 0.831237 18 1 0 -0.913454 -2.132441 0.843583 19 1 0 -1.061938 -0.701804 1.838769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.425884 2.809322 0.000000 4 C 1.398925 2.425456 1.398576 0.000000 5 H 1.089565 2.156562 3.411536 2.159417 0.000000 6 H 2.159098 1.088115 3.897404 3.411315 2.484363 7 H 3.411963 3.898632 1.089324 2.159830 4.309008 8 H 2.159049 3.410208 2.157925 1.088842 2.484710 9 O 4.858562 4.171936 3.476802 4.579406 5.896387 10 S 4.734727 3.710280 4.219989 4.944154 5.643237 11 O 6.077996 4.930321 5.564716 6.346261 6.961846 12 C 2.798302 2.436085 1.397487 2.419055 3.887751 13 C 2.418346 1.400568 2.431614 2.796403 3.405631 14 C 4.295754 3.786631 2.543914 3.813603 5.384019 15 H 4.866596 4.617468 2.704503 4.088633 5.936198 16 H 4.874053 4.207789 3.296376 4.511872 5.950858 17 C 3.787515 2.520572 3.763078 4.270892 4.669439 18 H 4.070627 2.683799 4.602402 4.851663 4.764266 19 H 4.491632 3.280035 4.185486 4.852531 5.400348 6 7 8 9 10 6 H 0.000000 7 H 4.986704 0.000000 8 H 4.307880 2.484429 0.000000 9 O 4.873540 3.783838 5.484313 0.000000 10 S 4.061371 4.864987 5.952806 1.703911 0.000000 11 O 5.102297 6.152881 7.373895 2.599160 1.457555 12 C 3.424229 2.161364 3.405077 2.389690 2.997248 13 C 2.163335 3.421570 3.885142 2.894352 2.635845 14 C 4.652500 2.775028 4.694146 1.433364 2.718586 15 H 5.568544 2.482413 4.780819 1.994913 3.584224 16 H 4.960129 3.535572 5.419082 2.080970 3.097819 17 C 2.754861 4.633301 5.358570 2.712857 1.847116 18 H 2.459505 5.557087 5.921799 3.692545 2.446860 19 H 3.519768 4.942186 5.928333 2.983747 2.472299 11 12 13 14 15 11 O 0.000000 12 C 4.259958 0.000000 13 C 3.846519 1.411852 0.000000 14 C 3.676827 1.504027 2.491464 0.000000 15 H 4.495337 2.197238 3.443722 1.108495 0.000000 16 H 3.711419 2.185159 2.863673 1.106340 1.803078 17 C 2.646989 2.474522 1.480252 2.789852 3.886968 18 H 2.957313 3.432847 2.179647 3.889719 4.982130 19 H 2.844307 2.846786 2.166922 2.820183 3.907561 16 17 18 19 16 H 0.000000 17 C 2.828322 0.000000 18 H 3.892825 1.102742 0.000000 19 H 2.420430 1.106149 1.749047 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): 2.2498044 0.7283261 0.5993423 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 341.9100962903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746515691803E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.85D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-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 0.001114212 0.000176963 0.001194748 2 6 0.000706471 -0.000061019 -0.000249546 3 6 0.000116901 -0.000068883 -0.000200177 4 6 0.000811911 0.000263914 0.001177809 5 1 0.000115498 0.000050369 0.000205930 6 1 0.000073931 -0.000007378 -0.000034571 7 1 -0.000014328 -0.000004711 -0.000027475 8 1 0.000068557 0.000038178 0.000201421 9 8 -0.000918427 -0.000055870 0.000227371 10 16 -0.001918750 -0.000086703 0.000186833 11 8 -0.000524676 0.001644491 0.001844310 12 6 -0.000098353 -0.000294306 -0.001071373 13 6 0.000150521 -0.000375110 -0.001166687 14 6 -0.000023192 -0.000252511 -0.000710298 15 1 -0.000005623 -0.000027490 -0.000076919 16 1 0.000059865 -0.000010102 -0.000050638 17 6 0.000192423 -0.000738657 -0.001198906 18 1 0.000033521 -0.000052376 -0.000168424 19 1 0.000059537 -0.000138801 -0.000083406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918750 RMS 0.000621098 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008695073 at pt 36 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 6.99121 # 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 2.855702 -1.108759 -0.327823 2 6 0 1.619567 -1.558552 0.142853 3 6 0 2.123573 1.193334 -0.108371 4 6 0 3.108150 0.261507 -0.452267 5 1 0 3.625240 -1.829710 -0.602012 6 1 0 1.430206 -2.625024 0.246747 7 1 0 2.324868 2.259286 -0.207898 8 1 0 4.072527 0.604492 -0.823605 9 8 0 -1.350604 1.347964 -0.309662 10 16 0 -1.821130 -0.280791 -0.477893 11 8 0 -3.194390 -0.450399 -0.019246 12 6 0 0.874150 0.752365 0.336015 13 6 0 0.620402 -0.630640 0.462901 14 6 0 -0.275349 1.693058 0.572114 15 1 0 -0.056075 2.742105 0.288517 16 1 0 -0.637317 1.670911 1.617497 17 6 0 -0.754541 -1.047694 0.819607 18 1 0 -0.909840 -2.139548 0.824380 19 1 0 -1.056184 -0.716705 1.831291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.425655 2.808916 0.000000 4 C 1.398872 2.425420 1.398556 0.000000 5 H 1.089559 2.156635 3.411375 2.159396 0.000000 6 H 2.158988 1.088124 3.897015 3.411184 2.484168 7 H 3.411728 3.898250 1.089347 2.159715 4.308848 8 H 2.159095 3.410251 2.157942 1.088831 2.484856 9 O 4.871224 4.180253 3.483437 4.591428 5.911185 10 S 4.751927 3.722417 4.227325 4.959087 5.663700 11 O 6.093625 4.942515 5.566914 6.357384 6.982082 12 C 2.798394 2.435835 1.397494 2.419315 3.887866 13 C 2.418761 1.400636 2.431616 2.796846 3.406003 14 C 4.296922 3.787867 2.543149 3.814022 5.385449 15 H 4.866977 4.617861 2.703160 4.088331 5.936886 16 H 4.869498 4.206843 3.290777 4.505427 5.945583 17 C 3.788691 2.520984 3.763893 4.272242 4.670656 18 H 4.070554 2.683270 4.602144 4.851715 4.764194 19 H 4.485346 3.274015 4.185857 4.849043 5.392168 6 7 8 9 10 6 H 0.000000 7 H 4.986341 0.000000 8 H 4.307817 2.484300 0.000000 9 O 4.881304 3.788134 5.497930 0.000000 10 S 4.073293 4.869722 5.969794 1.703684 0.000000 11 O 5.117287 6.151438 7.387007 2.591910 1.457726 12 C 3.424021 2.161304 3.405319 2.391896 2.999065 13 C 2.163347 3.421527 3.885590 2.897687 2.639804 14 C 4.654096 2.773114 4.694361 1.432757 2.718094 15 H 5.569277 2.479603 4.780330 1.994305 3.583393 16 H 4.960712 3.528852 5.410994 2.080148 3.098583 17 C 2.754860 4.634074 5.360079 2.714722 1.846417 18 H 2.458691 5.556859 5.921959 3.693652 2.445678 19 H 3.512064 4.944323 5.924332 2.988850 2.471334 11 12 13 14 15 11 O 0.000000 12 C 4.257449 0.000000 13 C 3.849362 1.411804 0.000000 14 C 3.669457 1.503993 2.492763 0.000000 15 H 4.487296 2.196962 3.444334 1.108606 0.000000 16 H 3.703716 2.184138 2.865674 1.106498 1.803188 17 C 2.648263 2.475219 1.480420 2.793314 3.890051 18 H 2.963798 3.432825 2.179247 3.892954 4.984637 19 H 2.840305 2.849598 2.165835 2.828815 3.917109 16 17 18 19 16 H 0.000000 17 C 2.835699 0.000000 18 H 3.901655 1.102854 0.000000 19 H 2.433490 1.106367 1.749220 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): 2.2600025 0.7258584 0.5971004 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 341.8251732737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 0.000117 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749813383642E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.44D-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 0.000989544 0.000166576 0.001081707 2 6 0.000646424 -0.000034939 -0.000208874 3 6 0.000158645 -0.000054031 -0.000110913 4 6 0.000738651 0.000244830 0.001065833 5 1 0.000098806 0.000046895 0.000184818 6 1 0.000067201 -0.000004724 -0.000029496 7 1 -0.000006707 -0.000003361 -0.000015362 8 1 0.000060373 0.000034344 0.000178287 9 8 -0.000633990 -0.000085730 0.000001608 10 16 -0.002026650 0.000092551 0.000160295 11 8 -0.000493685 0.001266790 0.001835571 12 6 -0.000033468 -0.000252124 -0.000907780 13 6 0.000147362 -0.000321444 -0.001057710 14 6 0.000008049 -0.000238531 -0.000632792 15 1 -0.000002718 -0.000023614 -0.000064496 16 1 0.000045979 -0.000013964 -0.000045935 17 6 0.000155420 -0.000647538 -0.001179238 18 1 0.000029020 -0.000040247 -0.000167924 19 1 0.000051744 -0.000131739 -0.000087600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026650 RMS 0.000573849 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009181536 at pt 36 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 = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 7.26021 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.865830 -1.106916 -0.317073 2 6 0 1.625764 -1.559164 0.140886 3 6 0 2.125188 1.193251 -0.109032 4 6 0 3.115818 0.263766 -0.441548 5 1 0 3.640300 -1.826284 -0.581318 6 1 0 1.437943 -2.626060 0.243296 7 1 0 2.324278 2.259585 -0.209084 8 1 0 4.082973 0.608851 -0.803555 9 8 0 -1.354810 1.347179 -0.310464 10 16 0 -1.828992 -0.280139 -0.477453 11 8 0 -3.198598 -0.441536 -0.004534 12 6 0 0.873724 0.749846 0.327253 13 6 0 0.621617 -0.633549 0.452302 14 6 0 -0.275120 1.690648 0.565743 15 1 0 -0.056076 2.739534 0.281024 16 1 0 -0.632493 1.669091 1.612852 17 6 0 -0.752884 -1.054126 0.807199 18 1 0 -0.906426 -2.146360 0.803667 19 1 0 -1.050860 -0.732042 1.823080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.425407 2.808499 0.000000 4 C 1.398841 2.425399 1.398519 0.000000 5 H 1.089550 2.156684 3.411189 2.159381 0.000000 6 H 2.158859 1.088133 3.896611 3.411066 2.483950 7 H 3.411491 3.897851 1.089365 2.159599 4.308689 8 H 2.159157 3.410298 2.157964 1.088817 2.485002 9 O 4.882256 4.187406 3.489220 4.601900 5.924133 10 S 4.769762 3.735450 4.235818 4.974763 5.684585 11 O 6.108820 4.954261 5.570111 6.368695 7.001480 12 C 2.798429 2.435534 1.397538 2.419569 3.887916 13 C 2.419195 1.400734 2.431670 2.797353 3.406382 14 C 4.297824 3.788818 2.542480 3.814326 5.386564 15 H 4.867282 4.618120 2.702046 4.088086 5.937468 16 H 4.865089 4.205715 3.285744 4.499481 5.940437 17 C 3.789705 2.521310 3.764768 4.273530 4.671646 18 H 4.070186 2.682549 4.601815 4.851568 4.763754 19 H 4.478977 3.267755 4.186536 4.845758 5.383815 6 7 8 9 10 6 H 0.000000 7 H 4.985957 0.000000 8 H 4.307753 2.484216 0.000000 9 O 4.888021 3.791893 5.509787 0.000000 10 S 4.086035 4.875641 5.987318 1.703202 0.000000 11 O 5.131381 6.151426 7.400204 2.587015 1.457916 12 C 3.423761 2.161267 3.405567 2.393712 3.002182 13 C 2.163371 3.421507 3.886094 2.900234 2.644773 14 C 4.655376 2.771446 4.694490 1.432286 2.717863 15 H 5.569840 2.477225 4.779943 1.993796 3.582868 16 H 4.960919 3.522872 5.403587 2.079546 3.098464 17 C 2.754757 4.634915 5.361487 2.716201 1.845913 18 H 2.457680 5.556569 5.921863 3.694205 2.444417 19 H 3.503878 4.946825 5.920595 2.994588 2.470254 11 12 13 14 15 11 O 0.000000 12 C 4.255970 0.000000 13 C 3.852221 1.411729 0.000000 14 C 3.663079 1.503938 2.493772 0.000000 15 H 4.480646 2.196708 3.444749 1.108696 0.000000 16 H 3.695345 2.183224 2.867371 1.106624 1.803294 17 C 2.648715 2.475988 1.480571 2.796487 3.892847 18 H 2.968781 3.432771 2.178754 3.895868 4.986804 19 H 2.835021 2.852633 2.164696 2.837621 3.926751 16 17 18 19 16 H 0.000000 17 C 2.842442 0.000000 18 H 3.909921 1.102980 0.000000 19 H 2.446358 1.106589 1.749388 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): 2.2700182 0.7233331 0.5948444 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 341.7377748741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000089 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752833712776E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-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 0.000871071 0.000154734 0.000972225 2 6 0.000580461 -0.000017421 -0.000189556 3 6 0.000179228 -0.000040673 -0.000029565 4 6 0.000667703 0.000225710 0.000979471 5 1 0.000084583 0.000042701 0.000164289 6 1 0.000059822 -0.000002920 -0.000027518 7 1 -0.000001354 -0.000002029 -0.000004305 8 1 0.000053239 0.000030782 0.000160675 9 8 -0.000428661 -0.000107049 -0.000183660 10 16 -0.002031337 0.000194243 0.000135780 11 8 -0.000426617 0.001001117 0.001826230 12 6 0.000005327 -0.000215142 -0.000771843 13 6 0.000138361 -0.000275381 -0.000960667 14 6 0.000018735 -0.000220598 -0.000575533 15 1 -0.000001204 -0.000020221 -0.000055266 16 1 0.000033449 -0.000015821 -0.000042434 17 6 0.000126509 -0.000576607 -0.001143846 18 1 0.000025741 -0.000030257 -0.000164623 19 1 0.000044944 -0.000125169 -0.000089855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031337 RMS 0.000535588 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 23 Maximum DWI gradient std dev = 0.009661238 at pt 36 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 7.52930 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.875484 -1.105057 -0.306666 2 6 0 1.631727 -1.559647 0.138878 3 6 0 2.127133 1.193264 -0.108892 4 6 0 3.123293 0.266037 -0.430822 5 1 0 3.654495 -1.822898 -0.561499 6 1 0 1.445302 -2.626951 0.239674 7 1 0 2.324297 2.259967 -0.208966 8 1 0 4.093042 0.613119 -0.783826 9 8 0 -1.357808 1.346177 -0.312728 10 16 0 -1.837363 -0.279129 -0.477086 11 8 0 -3.202535 -0.433837 0.011272 12 6 0 0.873594 0.747520 0.319199 13 6 0 0.622825 -0.636233 0.441879 14 6 0 -0.274865 1.688252 0.559414 15 1 0 -0.056007 2.737071 0.274026 16 1 0 -0.628791 1.666934 1.607802 17 6 0 -0.751367 -1.060347 0.794265 18 1 0 -0.903172 -2.152897 0.781878 19 1 0 -1.045975 -0.747691 1.814311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.425164 2.808084 0.000000 4 C 1.398829 2.425376 1.398472 0.000000 5 H 1.089539 2.156715 3.411000 2.159376 0.000000 6 H 2.158719 1.088141 3.896207 3.410952 2.483730 7 H 3.411266 3.897448 1.089378 2.159484 4.308538 8 H 2.159226 3.410332 2.157985 1.088802 2.485142 9 O 4.891763 4.193458 3.494245 4.610956 5.935328 10 S 4.787705 3.748830 4.245084 4.990737 5.705336 11 O 6.123228 4.965261 5.573801 6.379762 7.019716 12 C 2.798448 2.435222 1.397609 2.419815 3.887942 13 C 2.419625 1.400852 2.431738 2.797863 3.406753 14 C 4.298531 3.789564 2.541898 3.814544 5.387439 15 H 4.867524 4.618279 2.701124 4.087881 5.937950 16 H 4.860973 4.204581 3.281237 4.494066 5.935599 17 C 3.790527 2.521502 3.765663 4.274707 4.672388 18 H 4.069538 2.681624 4.601414 4.851217 4.762971 19 H 4.472593 3.261355 4.187437 4.842629 5.375404 6 7 8 9 10 6 H 0.000000 7 H 4.985567 0.000000 8 H 4.307682 2.484156 0.000000 9 O 4.893702 3.795218 5.520061 0.000000 10 S 4.099012 4.882449 6.004989 1.702529 0.000000 11 O 5.144347 6.152313 7.413079 2.583881 1.458123 12 C 3.423482 2.161248 3.405815 2.395178 3.006221 13 C 2.163403 3.421489 3.886597 2.902119 2.650386 14 C 4.656413 2.770002 4.694552 1.431926 2.717778 15 H 5.570264 2.475229 4.779627 1.993377 3.582578 16 H 4.960955 3.517536 5.396861 2.079131 3.097510 17 C 2.754483 4.635803 5.362756 2.717455 1.845541 18 H 2.456429 5.556231 5.921522 3.694371 2.443095 19 H 3.495363 4.949585 5.917061 3.000970 2.469078 11 12 13 14 15 11 O 0.000000 12 C 4.255026 0.000000 13 C 3.854836 1.411634 0.000000 14 C 3.657180 1.503874 2.494573 0.000000 15 H 4.474856 2.196477 3.445021 1.108768 0.000000 16 H 3.685960 2.182424 2.868884 1.106723 1.803394 17 C 2.648361 2.476806 1.480693 2.799465 3.895453 18 H 2.972553 3.432694 2.178196 3.898549 4.988726 19 H 2.828463 2.855829 2.163535 2.846611 3.936506 16 17 18 19 16 H 0.000000 17 C 2.848671 0.000000 18 H 3.917722 1.103116 0.000000 19 H 2.459085 1.106815 1.749547 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): 2.2797423 0.7208410 0.5926385 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 341.6521439966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 0.000121 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755627324377E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.17D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.77D-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 0.000762834 0.000144100 0.000868485 2 6 0.000515730 -0.000005648 -0.000185075 3 6 0.000185427 -0.000028508 0.000042320 4 6 0.000601295 0.000209165 0.000910994 5 1 0.000072638 0.000038411 0.000144936 6 1 0.000052694 -0.000001673 -0.000027686 7 1 0.000002155 -0.000000831 0.000005496 8 1 0.000046776 0.000027691 0.000147105 9 8 -0.000278254 -0.000126623 -0.000333275 10 16 -0.001976093 0.000239287 0.000119744 11 8 -0.000344345 0.000822881 0.001805740 12 6 0.000027251 -0.000183940 -0.000658067 13 6 0.000126308 -0.000236841 -0.000874299 14 6 0.000017216 -0.000202296 -0.000532507 15 1 -0.000000652 -0.000017464 -0.000048468 16 1 0.000022507 -0.000016372 -0.000040047 17 6 0.000103941 -0.000520382 -0.001096047 18 1 0.000023309 -0.000022221 -0.000159038 19 1 0.000039265 -0.000118734 -0.000090312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976093 RMS 0.000502446 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010193657 at pt 71 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 7.79843 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884595 -1.103185 -0.296714 2 6 0 1.637376 -1.560025 0.136707 3 6 0 2.129293 1.193377 -0.107941 4 6 0 3.130510 0.268325 -0.420049 5 1 0 3.667763 -1.819549 -0.542758 6 1 0 1.452187 -2.627724 0.235660 7 1 0 2.324793 2.260443 -0.207523 8 1 0 4.102707 0.617323 -0.764276 9 8 0 -1.359793 1.344941 -0.316369 10 16 0 -1.845998 -0.277933 -0.476768 11 8 0 -3.206053 -0.426903 0.028029 12 6 0 0.873647 0.745378 0.311831 13 6 0 0.623995 -0.638715 0.431672 14 6 0 -0.274685 1.685895 0.553076 15 1 0 -0.055955 2.734714 0.267373 16 1 0 -0.626239 1.664572 1.602341 17 6 0 -0.749967 -1.066398 0.781018 18 1 0 -0.900036 -2.159189 0.759395 19 1 0 -1.041490 -0.763543 1.805148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.424936 2.807678 0.000000 4 C 1.398829 2.425343 1.398417 0.000000 5 H 1.089527 2.156733 3.410819 2.159379 0.000000 6 H 2.158572 1.088149 3.895811 3.410838 2.483517 7 H 3.411059 3.897052 1.089388 2.159371 4.308398 8 H 2.159296 3.410348 2.158003 1.088788 2.485275 9 O 4.899851 4.198467 3.498591 4.618731 5.944878 10 S 4.805410 3.762181 4.254848 5.006720 5.725600 11 O 6.136677 4.975397 5.577608 6.390316 7.036662 12 C 2.798468 2.434919 1.397697 2.420053 3.887964 13 C 2.420039 1.400984 2.431803 2.798350 3.407111 14 C 4.299088 3.790163 2.541383 3.814686 5.388125 15 H 4.867699 4.618357 2.700350 4.087687 5.938325 16 H 4.857246 4.203577 3.277201 4.489179 5.931190 17 C 3.791161 2.521549 3.766560 4.275763 4.672897 18 H 4.068653 2.680522 4.600957 4.850692 4.761906 19 H 4.466243 3.254904 4.188474 4.839611 5.367018 6 7 8 9 10 6 H 0.000000 7 H 4.985181 0.000000 8 H 4.307604 2.484109 0.000000 9 O 4.898371 3.798179 5.528920 0.000000 10 S 4.111823 4.889923 6.022561 1.701718 0.000000 11 O 5.156154 6.153663 7.425371 2.581998 1.458342 12 C 3.423204 2.161244 3.406058 2.396323 3.010901 13 C 2.163441 3.421462 3.887076 2.903425 2.656369 14 C 4.657268 2.768737 4.694553 1.431657 2.717761 15 H 5.570569 2.473544 4.779342 1.993042 3.582464 16 H 4.960996 3.512728 5.390783 2.078873 3.095777 17 C 2.754022 4.636727 5.363889 2.718585 1.845261 18 H 2.454949 5.555862 5.920982 3.694263 2.441734 19 H 3.486673 4.952494 5.913670 3.007966 2.467831 11 12 13 14 15 11 O 0.000000 12 C 4.254261 0.000000 13 C 3.857079 1.411525 0.000000 14 C 3.651370 1.503808 2.495231 0.000000 15 H 4.469477 2.196268 3.445193 1.108824 0.000000 16 H 3.675345 2.181741 2.870311 1.106798 1.803488 17 C 2.647320 2.477659 1.480787 2.802315 3.897941 18 H 2.975471 3.432605 2.177594 3.901064 4.990476 19 H 2.820782 2.859124 2.162374 2.855770 3.946370 16 17 18 19 16 H 0.000000 17 C 2.854484 0.000000 18 H 3.925134 1.103259 0.000000 19 H 2.471701 1.107045 1.749696 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): 2.2891300 0.7184363 0.5905228 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 341.5710237636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758228336637E-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=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.56D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-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 0.000666306 0.000135526 0.000771874 2 6 0.000456025 0.000002471 -0.000189718 3 6 0.000182548 -0.000017416 0.000104495 4 6 0.000540407 0.000195735 0.000854492 5 1 0.000062644 0.000034383 0.000127087 6 1 0.000046258 -0.000000747 -0.000029145 7 1 0.000004269 0.000000163 0.000014015 8 1 0.000040848 0.000025079 0.000136322 9 8 -0.000165583 -0.000146908 -0.000452614 10 16 -0.001889374 0.000246196 0.000113457 11 8 -0.000260179 0.000708329 0.001771113 12 6 0.000038790 -0.000158101 -0.000561910 13 6 0.000113120 -0.000204820 -0.000797340 14 6 0.000009208 -0.000185428 -0.000498985 15 1 -0.000000721 -0.000015307 -0.000043419 16 1 0.000013152 -0.000016137 -0.000038521 17 6 0.000086188 -0.000474804 -0.001039990 18 1 0.000021445 -0.000015853 -0.000151881 19 1 0.000034649 -0.000112363 -0.000089332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889374 RMS 0.000472694 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010793749 at pt 71 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.06760 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893142 -1.101293 -0.287288 2 6 0 1.642676 -1.560311 0.134282 3 6 0 2.131578 1.193595 -0.106190 4 6 0 3.137432 0.270644 -0.409207 5 1 0 3.680105 -1.816222 -0.525209 6 1 0 1.458568 -2.628401 0.231095 7 1 0 2.325645 2.261024 -0.204769 8 1 0 4.111960 0.621499 -0.744804 9 8 0 -1.360916 1.343440 -0.321288 10 16 0 -1.854735 -0.276688 -0.476462 11 8 0 -3.209081 -0.420392 0.045573 12 6 0 0.873806 0.743402 0.305117 13 6 0 0.625107 -0.641022 0.421703 14 6 0 -0.274644 1.683584 0.546695 15 1 0 -0.055982 2.732448 0.260942 16 1 0 -0.624824 1.662102 1.596475 17 6 0 -0.748666 -1.072316 0.767631 18 1 0 -0.896983 -2.165264 0.736524 19 1 0 -1.037349 -0.779510 1.795730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.424724 2.807286 0.000000 4 C 1.398840 2.425299 1.398356 0.000000 5 H 1.089514 2.156742 3.410647 2.159389 0.000000 6 H 2.158421 1.088156 3.895428 3.410724 2.483315 7 H 3.410870 3.896666 1.089396 2.159260 4.308268 8 H 2.159364 3.410346 2.158016 1.088774 2.485399 9 O 4.906616 4.202484 3.502318 4.625338 5.952893 10 S 4.822665 3.775259 4.264918 5.022533 5.745172 11 O 6.149109 4.984659 5.581275 6.400202 7.052305 12 C 2.798492 2.434633 1.397797 2.420281 3.887985 13 C 2.420434 1.401124 2.431860 2.798807 3.407455 14 C 4.299527 3.790653 2.540916 3.814762 5.388660 15 H 4.867798 4.618361 2.699680 4.087477 5.938584 16 H 4.853967 4.202797 3.273578 4.484806 5.927283 17 C 3.791631 2.521465 3.767456 4.276710 4.673205 18 H 4.067588 2.679278 4.600465 4.850036 4.760623 19 H 4.459962 3.248475 4.189575 4.836669 5.358722 6 7 8 9 10 6 H 0.000000 7 H 4.984804 0.000000 8 H 4.307519 2.484069 0.000000 9 O 4.902054 3.800825 5.536509 0.000000 10 S 4.124218 4.897895 6.039884 1.700808 0.000000 11 O 5.166882 6.155149 7.436926 2.580969 1.458569 12 C 3.422934 2.161249 3.406293 2.397167 3.016022 13 C 2.163484 3.421427 3.887524 2.904206 2.662529 14 C 4.657987 2.767605 4.694495 1.431460 2.717757 15 H 5.570768 2.472099 4.779055 1.992784 3.582482 16 H 4.961169 3.508340 5.385310 2.078747 3.093324 17 C 2.753390 4.637683 5.364901 2.719645 1.845042 18 H 2.453278 5.555482 5.920295 3.693941 2.440358 19 H 3.477942 4.955458 5.910374 3.015522 2.466537 11 12 13 14 15 11 O 0.000000 12 C 4.253439 0.000000 13 C 3.858905 1.411408 0.000000 14 C 3.645375 1.503742 2.495790 0.000000 15 H 4.464170 2.196079 3.445290 1.108866 0.000000 16 H 3.663395 2.181171 2.871723 1.106854 1.803572 17 C 2.645754 2.478541 1.480856 2.805083 3.900355 18 H 2.977883 3.432512 2.176967 3.903456 4.992098 19 H 2.812194 2.862464 2.161224 2.865072 3.956325 16 17 18 19 16 H 0.000000 17 C 2.859958 0.000000 18 H 3.932215 1.103404 0.000000 19 H 2.484220 1.107275 1.749838 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): 2.2981700 0.7161474 0.5885201 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 341.4959862103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 0.000122 -0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760661509528E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-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 0.000581507 0.000129036 0.000683113 2 6 0.000402763 0.000008262 -0.000199009 3 6 0.000174149 -0.000007449 0.000157290 4 6 0.000485291 0.000184855 0.000805894 5 1 0.000054295 0.000030761 0.000110883 6 1 0.000040671 0.000000033 -0.000031211 7 1 0.000005377 0.000000931 0.000021308 8 1 0.000035404 0.000022864 0.000127416 9 8 -0.000079523 -0.000168019 -0.000546261 10 16 -0.001788265 0.000229640 0.000115171 11 8 -0.000181025 0.000637772 0.001723652 12 6 0.000044050 -0.000136781 -0.000479979 13 6 0.000100049 -0.000178204 -0.000728612 14 6 -0.000001743 -0.000170642 -0.000471696 15 1 -0.000001156 -0.000013654 -0.000039601 16 1 0.000005275 -0.000015476 -0.000037615 17 6 0.000071994 -0.000436978 -0.000979607 18 1 0.000019963 -0.000010842 -0.000143830 19 1 0.000030927 -0.000106112 -0.000087306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788265 RMS 0.000445598 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011443018 at pt 71 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.33679 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.901132 -1.099373 -0.278428 2 6 0 1.647623 -1.560518 0.131551 3 6 0 2.133923 1.193918 -0.103667 4 6 0 3.144044 0.273009 -0.398288 5 1 0 3.691554 -1.812902 -0.508908 6 1 0 1.464458 -2.628999 0.225885 7 1 0 2.326755 2.261714 -0.200745 8 1 0 4.120799 0.625679 -0.725356 9 8 0 -1.361295 1.341642 -0.327381 10 16 0 -1.863468 -0.275489 -0.476136 11 8 0 -3.211590 -0.414041 0.063745 12 6 0 0.874019 0.741570 0.299025 13 6 0 0.626150 -0.643179 0.411984 14 6 0 -0.274777 1.681315 0.540251 15 1 0 -0.056130 2.730254 0.254639 16 1 0 -0.624500 1.659590 1.590218 17 6 0 -0.747449 -1.078126 0.754236 18 1 0 -0.893985 -2.171144 0.713502 19 1 0 -1.033492 -0.795520 1.786168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.424528 2.806907 0.000000 4 C 1.398859 2.425247 1.398291 0.000000 5 H 1.089501 2.156742 3.410484 2.159405 0.000000 6 H 2.158267 1.088164 3.895058 3.410609 2.483121 7 H 3.410696 3.896292 1.089402 2.159150 4.308148 8 H 2.159430 3.410329 2.158025 1.088761 2.485514 9 O 4.912151 4.205560 3.505484 4.630883 5.959478 10 S 4.839348 3.787921 4.275164 5.038064 5.763938 11 O 6.160530 4.993091 5.584628 6.409336 7.066692 12 C 2.798519 2.434362 1.397904 2.420497 3.888005 13 C 2.420810 1.401271 2.431912 2.799237 3.407784 14 C 4.299868 3.791060 2.540477 3.814776 5.389070 15 H 4.867813 4.618295 2.699082 4.087233 5.938721 16 H 4.851164 4.202302 3.270320 4.480924 5.923922 17 C 3.791963 2.521271 3.768353 4.277568 4.673347 18 H 4.066391 2.677929 4.599960 4.849293 4.759180 19 H 4.453779 3.242122 4.190687 4.833778 5.350561 6 7 8 9 10 6 H 0.000000 7 H 4.984440 0.000000 8 H 4.307428 2.484033 0.000000 9 O 4.904791 3.803193 5.542954 0.000000 10 S 4.136053 4.906242 6.056870 1.699830 0.000000 11 O 5.176655 6.156531 7.447659 2.580503 1.458801 12 C 3.422675 2.161261 3.406518 2.397728 3.021444 13 C 2.163533 3.421387 3.887944 2.904499 2.668736 14 C 4.658602 2.766569 4.694382 1.431322 2.717731 15 H 5.570871 2.470838 4.778740 1.992598 3.582597 16 H 4.961566 3.504283 5.380401 2.078736 3.090209 17 C 2.752616 4.638668 5.365816 2.720658 1.844868 18 H 2.451460 5.555109 5.919510 3.693438 2.438984 19 H 3.469276 4.958403 5.907138 3.023575 2.465221 11 12 13 14 15 11 O 0.000000 12 C 4.252411 0.000000 13 C 3.860314 1.411286 0.000000 14 C 3.639017 1.503677 2.496276 0.000000 15 H 4.458695 2.195908 3.445332 1.108897 0.000000 16 H 3.650082 2.180710 2.873170 1.106891 1.803645 17 C 2.643819 2.479449 1.480908 2.807797 3.902726 18 H 2.980082 3.432424 2.176328 3.905749 4.993622 19 H 2.802923 2.865806 2.160093 2.874486 3.966346 16 17 18 19 16 H 0.000000 17 C 2.865147 0.000000 18 H 3.939007 1.103549 0.000000 19 H 2.496645 1.107507 1.749976 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): 2.3068647 0.7139872 0.5866416 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 341.4278133820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000153 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762946175425E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-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 0.000507690 0.000124164 0.000602600 2 6 0.000356188 0.000012521 -0.000209799 3 6 0.000162580 0.000001286 0.000201209 4 6 0.000435663 0.000175745 0.000762630 5 1 0.000047310 0.000027587 0.000096357 6 1 0.000035920 0.000000756 -0.000033410 7 1 0.000005767 0.000001451 0.000027426 8 1 0.000030439 0.000020945 0.000119771 9 8 -0.000013056 -0.000189061 -0.000617889 10 16 -0.001682568 0.000200543 0.000122257 11 8 -0.000109561 0.000596055 0.001666237 12 6 0.000045465 -0.000119205 -0.000409871 13 6 0.000087711 -0.000155940 -0.000667100 14 6 -0.000013597 -0.000157969 -0.000448544 15 1 -0.000001789 -0.000012399 -0.000036639 16 1 -0.000001253 -0.000014602 -0.000037137 17 6 0.000060446 -0.000404918 -0.000918073 18 1 0.000018728 -0.000006903 -0.000135426 19 1 0.000027916 -0.000100055 -0.000084599 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682568 RMS 0.000420800 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012122335 at pt 71 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.60598 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908587 -1.097418 -0.270149 2 6 0 1.652230 -1.560651 0.128487 3 6 0 2.136276 1.194343 -0.100415 4 6 0 3.150337 0.275428 -0.387299 5 1 0 3.702163 -1.809578 -0.493866 6 1 0 1.469890 -2.629527 0.219992 7 1 0 2.328037 2.262514 -0.195517 8 1 0 4.129226 0.629883 -0.705907 9 8 0 -1.361030 1.339529 -0.334535 10 16 0 -1.872126 -0.274402 -0.475763 11 8 0 -3.213574 -0.407660 0.082398 12 6 0 0.874249 0.739864 0.293517 13 6 0 0.627120 -0.645208 0.402519 14 6 0 -0.275104 1.679084 0.533734 15 1 0 -0.056425 2.728113 0.248399 16 1 0 -0.625202 1.657083 1.583593 17 6 0 -0.746303 -1.083849 0.740927 18 1 0 -0.891025 -2.176848 0.690500 19 1 0 -1.029869 -0.811522 1.776547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397115 0.000000 3 C 2.424343 2.806544 0.000000 4 C 1.398883 2.425190 1.398223 0.000000 5 H 1.089488 2.156737 3.410329 2.159425 0.000000 6 H 2.158112 1.088171 3.894703 3.410494 2.482933 7 H 3.410535 3.895932 1.089406 2.159044 4.308035 8 H 2.159494 3.410303 2.158028 1.088748 2.485621 9 O 4.916552 4.207751 3.508139 4.635464 5.964745 10 S 4.855394 3.800084 4.285485 5.053244 5.781850 11 O 6.170974 5.000757 5.587551 6.417678 7.079893 12 C 2.798545 2.434103 1.398015 2.420700 3.888023 13 C 2.421171 1.401421 2.431963 2.799645 3.408101 14 C 4.300126 3.791402 2.540054 3.814735 5.389376 15 H 4.867739 4.618158 2.698530 4.086943 5.938736 16 H 4.848845 4.202124 3.267380 4.477509 5.921120 17 C 3.792186 2.520988 3.769254 4.278356 4.673354 18 H 4.065104 2.676510 4.599459 4.848497 4.757624 19 H 4.447712 3.235885 4.191772 4.830923 5.342567 6 7 8 9 10 6 H 0.000000 7 H 4.984087 0.000000 8 H 4.307332 2.484002 0.000000 9 O 4.906629 3.805317 5.548371 0.000000 10 S 4.147258 4.914860 6.073461 1.698805 0.000000 11 O 5.185601 6.157639 7.457522 2.580392 1.459036 12 C 3.422424 2.161276 3.406732 2.398024 3.027062 13 C 2.163584 3.421347 3.888344 2.904336 2.674902 14 C 4.659138 2.765599 4.694216 1.431232 2.717660 15 H 5.570884 2.469717 4.778383 1.992479 3.582776 16 H 4.962242 3.500485 5.376015 2.078822 3.086487 17 C 2.751727 4.639681 5.366655 2.721630 1.844726 18 H 2.449533 5.554757 5.918667 3.692765 2.437628 19 H 3.460752 4.961276 5.903939 3.032054 2.463898 11 12 13 14 15 11 O 0.000000 12 C 4.251080 0.000000 13 C 3.861326 1.411163 0.000000 14 C 3.632191 1.503613 2.496710 0.000000 15 H 4.452889 2.195752 3.445328 1.108918 0.000000 16 H 3.635440 2.180354 2.874681 1.106913 1.803707 17 C 2.641651 2.480382 1.480951 2.810473 3.905070 18 H 2.982290 3.432346 2.175688 3.907960 4.995064 19 H 2.793173 2.869119 2.158987 2.883985 3.976411 16 17 18 19 16 H 0.000000 17 C 2.870098 0.000000 18 H 3.945543 1.103691 0.000000 19 H 2.508983 1.107738 1.750112 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): 2.3152204 0.7119594 0.5848920 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 341.3667851102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765098105659E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-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 0.000443792 0.000120395 0.000530442 2 6 0.000315884 0.000015719 -0.000220011 3 6 0.000149304 0.000008659 0.000236783 4 6 0.000391064 0.000167668 0.000723112 5 1 0.000041447 0.000024847 0.000083490 6 1 0.000031925 0.000001467 -0.000035431 7 1 0.000005655 0.000001724 0.000032433 8 1 0.000025938 0.000019236 0.000112996 9 8 0.000038211 -0.000208882 -0.000670337 10 16 -0.001577645 0.000166425 0.000132276 11 8 -0.000046179 0.000572171 0.001601854 12 6 0.000044460 -0.000104694 -0.000349886 13 6 0.000076424 -0.000137211 -0.000611940 14 6 -0.000025177 -0.000147127 -0.000428237 15 1 -0.000002501 -0.000011444 -0.000034296 16 1 -0.000006561 -0.000013633 -0.000036943 17 6 0.000050852 -0.000377264 -0.000857741 18 1 0.000017655 -0.000003790 -0.000127066 19 1 0.000025450 -0.000094266 -0.000081499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601854 RMS 0.000398032 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012815026 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.87519 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915539 -1.095424 -0.262444 2 6 0 1.656518 -1.560719 0.125090 3 6 0 2.138598 1.194862 -0.096489 4 6 0 3.156313 0.277902 -0.376253 5 1 0 3.711995 -1.806241 -0.480053 6 1 0 1.474907 -2.629993 0.213419 7 1 0 2.329422 2.263417 -0.189168 8 1 0 4.137245 0.634121 -0.686457 9 8 0 -1.360211 1.337091 -0.342631 10 16 0 -1.880661 -0.273463 -0.475326 11 8 0 -3.215038 -0.401122 0.101406 12 6 0 0.874469 0.738265 0.288553 13 6 0 0.628013 -0.647130 0.393308 14 6 0 -0.275630 1.676886 0.527142 15 1 0 -0.056882 2.726011 0.242166 16 1 0 -0.626849 1.654618 1.576629 17 6 0 -0.745220 -1.089502 0.727768 18 1 0 -0.888091 -2.182393 0.667634 19 1 0 -1.026440 -0.827477 1.766926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.424167 2.806194 0.000000 4 C 1.398910 2.425131 1.398151 0.000000 5 H 1.089475 2.156725 3.410178 2.159446 0.000000 6 H 2.157955 1.088178 3.894360 3.410380 2.482747 7 H 3.410384 3.895584 1.089410 2.158939 4.307927 8 H 2.159555 3.410269 2.158028 1.088736 2.485720 9 O 4.919918 4.209123 3.510339 4.639181 5.968810 10 S 4.870777 3.811714 4.295805 5.068030 5.798899 11 O 6.180486 5.007722 5.589968 6.425212 7.091984 12 C 2.798567 2.433854 1.398127 2.420890 3.888034 13 C 2.421519 1.401573 2.432016 2.800038 3.408407 14 C 4.300315 3.791692 2.539637 3.814644 5.389598 15 H 4.867575 4.617954 2.698006 4.086600 5.938631 16 H 4.847003 4.202276 3.264720 4.474529 5.918873 17 C 3.792323 2.520637 3.770162 4.279091 4.673255 18 H 4.063760 2.675045 4.598976 4.847675 4.755993 19 H 4.441772 3.229788 4.192807 4.828095 5.334759 6 7 8 9 10 6 H 0.000000 7 H 4.983747 0.000000 8 H 4.307233 2.483974 0.000000 9 O 4.907631 3.807233 5.552874 0.000000 10 S 4.157817 4.923662 6.089621 1.697752 0.000000 11 O 5.193842 6.158347 7.466493 2.580492 1.459273 12 C 3.422182 2.161295 3.406933 2.398079 3.032796 13 C 2.163639 3.421309 3.888728 2.903752 2.680970 14 C 4.659614 2.764672 4.694001 1.431182 2.717523 15 H 5.570815 2.468702 4.777976 1.992424 3.582989 16 H 4.963226 3.496887 5.372110 2.078991 3.082218 17 C 2.750751 4.640718 5.367437 2.722559 1.844609 18 H 2.447533 5.554433 5.917797 3.691924 2.436301 19 H 3.452417 4.964045 5.900763 3.040887 2.462584 11 12 13 14 15 11 O 0.000000 12 C 4.249388 0.000000 13 C 3.861964 1.411040 0.000000 14 C 3.624844 1.503550 2.497105 0.000000 15 H 4.446653 2.195610 3.445288 1.108930 0.000000 16 H 3.619541 2.180093 2.876278 1.106921 1.803756 17 C 2.639355 2.481338 1.480988 2.813125 3.907398 18 H 2.984664 3.432282 2.175053 3.910100 4.996434 19 H 2.783110 2.872384 2.157908 2.893548 3.986504 16 17 18 19 16 H 0.000000 17 C 2.874852 0.000000 18 H 3.951857 1.103829 0.000000 19 H 2.521247 1.107967 1.750251 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): 2.3232435 0.7100627 0.5832711 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 341.3128652277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000119 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767130283958E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-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 0.000388679 0.000117288 0.000466529 2 6 0.000281166 0.000018129 -0.000228357 3 6 0.000135228 0.000014584 0.000264594 4 6 0.000350996 0.000160048 0.000686350 5 1 0.000036502 0.000022508 0.000072221 6 1 0.000028584 0.000002182 -0.000037081 7 1 0.000005200 0.000001769 0.000036387 8 1 0.000021871 0.000017668 0.000106840 9 8 0.000077110 -0.000226452 -0.000705908 10 16 -0.001476083 0.000132143 0.000143245 11 8 0.000009467 0.000558424 0.001533050 12 6 0.000041891 -0.000092644 -0.000298759 13 6 0.000066272 -0.000121406 -0.000562492 14 6 -0.000035771 -0.000137735 -0.000409965 15 1 -0.000003211 -0.000010713 -0.000032413 16 1 -0.000010766 -0.000012622 -0.000036914 17 6 0.000042781 -0.000353066 -0.000800082 18 1 0.000016687 -0.000001294 -0.000119009 19 1 0.000023398 -0.000088811 -0.000078238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533050 RMS 0.000377006 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013515804 at pt 95 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.14441 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.922023 -1.093392 -0.255290 2 6 0 1.660513 -1.560726 0.121376 3 6 0 2.140857 1.195465 -0.091949 4 6 0 3.161975 0.280429 -0.365165 5 1 0 3.721117 -1.802889 -0.467407 6 1 0 1.479557 -2.630402 0.206203 7 1 0 2.330852 2.264413 -0.181799 8 1 0 4.144864 0.638394 -0.667012 9 8 0 -1.358924 1.334335 -0.351544 10 16 0 -1.889045 -0.272686 -0.474815 11 8 0 -3.215989 -0.394351 0.120659 12 6 0 0.874659 0.736756 0.284083 13 6 0 0.628831 -0.648960 0.384345 14 6 0 -0.276350 1.674717 0.520474 15 1 0 -0.057504 2.723934 0.235898 16 1 0 -0.629346 1.652226 1.569357 17 6 0 -0.744194 -1.095098 0.714797 18 1 0 -0.885178 -2.187790 0.644968 19 1 0 -1.023172 -0.843370 1.757341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.423998 2.805856 0.000000 4 C 1.398940 2.425071 1.398078 0.000000 5 H 1.089463 2.156710 3.410032 2.159469 0.000000 6 H 2.157796 1.088185 3.894030 3.410269 2.482563 7 H 3.410240 3.895248 1.089413 2.158837 4.307824 8 H 2.159614 3.410233 2.158025 1.088724 2.485812 9 O 4.922360 4.209754 3.512141 4.642137 5.971801 10 S 4.885502 3.822807 4.306061 5.082398 5.815109 11 O 6.189119 5.014051 5.591826 6.431935 7.103045 12 C 2.798582 2.433611 1.398238 2.421068 3.888040 13 C 2.421856 1.401727 2.432074 2.800420 3.408705 14 C 4.300445 3.791940 2.539219 3.814509 5.389749 15 H 4.867322 4.617685 2.697497 4.086201 5.938412 16 H 4.845614 4.202757 3.262298 4.471948 5.917157 17 C 3.792390 2.520233 3.771079 4.279784 4.673070 18 H 4.062383 2.673556 4.598516 4.846847 4.754312 19 H 4.435962 3.223840 4.193781 4.825289 5.327143 6 7 8 9 10 6 H 0.000000 7 H 4.983418 0.000000 8 H 4.307132 2.483950 0.000000 9 O 4.907871 3.808976 5.556576 0.000000 10 S 4.167744 4.932571 6.105331 1.696685 0.000000 11 O 5.201480 6.158567 7.474567 2.580703 1.459511 12 C 3.421946 2.161314 3.407124 2.397919 3.038579 13 C 2.163696 3.421277 3.889103 2.902785 2.686901 14 C 4.660046 2.763771 4.693743 1.431168 2.717308 15 H 5.570669 2.467767 4.777513 1.992427 3.583209 16 H 4.964530 3.493435 5.368639 2.079230 3.077461 17 C 2.749708 4.641778 5.368173 2.723439 1.844511 18 H 2.445484 5.554143 5.916919 3.690913 2.435012 19 H 3.444295 4.966694 5.897602 3.050005 2.461288 11 12 13 14 15 11 O 0.000000 12 C 4.247295 0.000000 13 C 3.862253 1.410919 0.000000 14 C 3.616957 1.503488 2.497471 0.000000 15 H 4.439934 2.195479 3.445215 1.108933 0.000000 16 H 3.602489 2.179919 2.877971 1.106918 1.803794 17 C 2.637009 2.482315 1.481025 2.815762 3.909718 18 H 2.987307 3.432235 2.174430 3.912178 4.997741 19 H 2.772868 2.875595 2.156856 2.903162 3.996619 16 17 18 19 16 H 0.000000 17 C 2.879453 0.000000 18 H 3.957988 1.103960 0.000000 19 H 2.533463 1.108194 1.750395 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): 2.3309398 0.7082928 0.5817757 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 341.2658036787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769053211135E-01 A.U. after 14 cycles NFock= 13 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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-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 0.000341223 0.000114472 0.000410566 2 6 0.000251336 0.000019938 -0.000234175 3 6 0.000120954 0.000019039 0.000285224 4 6 0.000314962 0.000152535 0.000651704 5 1 0.000032297 0.000020525 0.000062462 6 1 0.000025791 0.000002896 -0.000038262 7 1 0.000004514 0.000001615 0.000039350 8 1 0.000018200 0.000016197 0.000101148 9 8 0.000105617 -0.000241032 -0.000726580 10 16 -0.001379427 0.000100531 0.000154114 11 8 0.000058427 0.000549664 0.001461466 12 6 0.000038324 -0.000082600 -0.000255507 13 6 0.000057248 -0.000108032 -0.000518111 14 6 -0.000044977 -0.000129423 -0.000393193 15 1 -0.000003862 -0.000010142 -0.000030890 16 1 -0.000013978 -0.000011590 -0.000036945 17 6 0.000035885 -0.000331635 -0.000745969 18 1 0.000015793 0.000000765 -0.000111405 19 1 0.000021671 -0.000083721 -0.000074995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461466 RMS 0.000357423 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014238426 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.41363 # 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 2.928082 -1.091324 -0.248646 2 6 0 1.664244 -1.560680 0.117372 3 6 0 2.143029 1.196139 -0.086865 4 6 0 3.167335 0.283002 -0.354050 5 1 0 3.729603 -1.799520 -0.455837 6 1 0 1.483890 -2.630758 0.198401 7 1 0 2.332278 2.265484 -0.173521 8 1 0 4.152095 0.642697 -0.647581 9 8 0 -1.357250 1.331276 -0.361148 10 16 0 -1.897259 -0.272070 -0.474225 11 8 0 -3.216439 -0.387307 0.140068 12 6 0 0.874804 0.735322 0.280056 13 6 0 0.629575 -0.650714 0.375615 14 6 0 -0.277255 1.672576 0.513728 15 1 0 -0.058286 2.721873 0.229555 16 1 0 -0.632587 1.649933 1.561805 17 6 0 -0.743220 -1.100649 0.702025 18 1 0 -0.882283 -2.193053 0.622528 19 1 0 -1.020038 -0.859197 1.747811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.423833 2.805530 0.000000 4 C 1.398972 2.425011 1.398002 0.000000 5 H 1.089452 2.156691 3.409887 2.159491 0.000000 6 H 2.157637 1.088191 3.893711 3.410159 2.482379 7 H 3.410101 3.894922 1.089415 2.158738 4.307723 8 H 2.159672 3.410194 2.158019 1.088712 2.485898 9 O 4.923994 4.209729 3.513609 4.644437 5.973853 10 S 4.899589 3.833381 4.316203 5.096337 5.830524 11 O 6.196925 5.019799 5.593094 6.437859 7.113152 12 C 2.798591 2.433373 1.398349 2.421236 3.888038 13 C 2.422184 1.401880 2.432139 2.800796 3.408994 14 C 4.300528 3.792158 2.538795 3.814335 5.389844 15 H 4.866985 4.617354 2.696994 4.085746 5.938086 16 H 4.844645 4.203553 3.260075 4.469721 5.915937 17 C 3.792403 2.519788 3.772005 4.280447 4.672816 18 H 4.060990 2.672056 4.598084 4.846025 4.752602 19 H 4.430279 3.218040 4.194692 4.822502 5.319714 6 7 8 9 10 6 H 0.000000 7 H 4.983099 0.000000 8 H 4.307030 2.483930 0.000000 9 O 4.907431 3.810586 5.559592 0.000000 10 S 4.177080 4.941517 6.120583 1.695616 0.000000 11 O 5.208605 6.158238 7.481750 2.580955 1.459750 12 C 3.421717 2.161334 3.407305 2.397575 3.044356 13 C 2.163755 3.421252 3.889472 2.901478 2.692673 14 C 4.660445 2.762881 4.693446 1.431182 2.717004 15 H 5.570452 2.466893 4.776992 1.992486 3.583409 16 H 4.966151 3.490084 5.365547 2.079526 3.072280 17 C 2.748616 4.642857 5.368874 2.724266 1.844427 18 H 2.443409 5.553887 5.916048 3.689730 2.433766 19 H 3.436387 4.969223 5.894451 3.059345 2.460015 11 12 13 14 15 11 O 0.000000 12 C 4.244780 0.000000 13 C 3.862212 1.410802 0.000000 14 C 3.608537 1.503425 2.497817 0.000000 15 H 4.432712 2.195357 3.445117 1.108930 0.000000 16 H 3.584406 2.179822 2.879770 1.106906 1.803821 17 C 2.634665 2.483314 1.481064 2.818396 3.912038 18 H 2.990279 3.432203 2.173820 3.914203 4.998990 19 H 2.762552 2.878753 2.155831 2.912827 4.006761 16 17 18 19 16 H 0.000000 17 C 2.883949 0.000000 18 H 3.963979 1.104086 0.000000 19 H 2.545672 1.108420 1.750546 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): 2.3383156 0.7066435 0.5804004 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 341.2252125047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770875097595E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300335 0.000111621 0.000362073 2 6 0.000225769 0.000021285 -0.000237197 3 6 0.000106906 0.000022068 0.000299223 4 6 0.000282487 0.000144979 0.000618756 5 1 0.000028688 0.000018847 0.000054106 6 1 0.000023454 0.000003589 -0.000038942 7 1 0.000003684 0.000001294 0.000041405 8 1 0.000014890 0.000014796 0.000095816 9 8 0.000125256 -0.000252121 -0.000734145 10 16 -0.001287937 0.000073018 0.000164119 11 8 0.000101252 0.000542495 0.001388351 12 6 0.000034170 -0.000074246 -0.000219245 13 6 0.000049294 -0.000096644 -0.000478227 14 6 -0.000052584 -0.000121866 -0.000377544 15 1 -0.000004420 -0.000009676 -0.000029650 16 1 -0.000016300 -0.000010546 -0.000036933 17 6 0.000029906 -0.000312430 -0.000695750 18 1 0.000014952 0.000002536 -0.000104320 19 1 0.000020200 -0.000079000 -0.000071894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388351 RMS 0.000338963 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014990395 at pt 95 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.68287 # 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 2.933758 -1.089225 -0.242461 2 6 0 1.667744 -1.560585 0.113113 3 6 0 2.145097 1.196869 -0.081307 4 6 0 3.172404 0.285609 -0.342916 5 1 0 3.737524 -1.796137 -0.445233 6 1 0 1.487954 -2.631064 0.190082 7 1 0 2.333662 2.266616 -0.164447 8 1 0 4.158954 0.647021 -0.628170 9 8 0 -1.355268 1.327936 -0.371319 10 16 0 -1.905295 -0.271605 -0.473553 11 8 0 -3.216397 -0.379975 0.159565 12 6 0 0.874890 0.733947 0.276413 13 6 0 0.630248 -0.652404 0.367100 14 6 0 -0.278329 1.670463 0.506903 15 1 0 -0.059217 2.719821 0.223100 16 1 0 -0.636464 1.647763 1.554004 17 6 0 -0.742293 -1.106168 0.689448 18 1 0 -0.879405 -2.198194 0.600305 19 1 0 -1.017016 -0.874972 1.738336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.423671 2.805213 0.000000 4 C 1.399004 2.424954 1.397925 0.000000 5 H 1.089441 2.156670 3.409744 2.159513 0.000000 6 H 2.157478 1.088198 3.893400 3.410050 2.482195 7 H 3.409966 3.894606 1.089416 2.158640 4.307625 8 H 2.159728 3.410155 2.158012 1.088701 2.485979 9 O 4.924938 4.209136 3.514803 4.646189 5.975101 10 S 4.913078 3.843469 4.326193 5.109851 5.845204 11 O 6.203955 5.025020 5.593753 6.443002 7.122381 12 C 2.798593 2.433139 1.398458 2.421394 3.888030 13 C 2.422505 1.402034 2.432210 2.801169 3.409277 14 C 4.300572 3.792353 2.538360 3.814128 5.389893 15 H 4.866566 4.616965 2.696487 4.085233 5.937658 16 H 4.844055 4.204645 3.258009 4.467800 5.915164 17 C 3.792373 2.519313 3.772938 4.281083 4.672507 18 H 4.059591 2.670556 4.597680 4.845214 4.750877 19 H 4.424712 3.212375 4.195543 4.819730 5.312454 6 7 8 9 10 6 H 0.000000 7 H 4.982789 0.000000 8 H 4.306927 2.483912 0.000000 9 O 4.906401 3.812102 5.562038 0.000000 10 S 4.185881 4.950441 6.135381 1.694553 0.000000 11 O 5.215290 6.157320 7.488061 2.581201 1.459990 12 C 3.421492 2.161353 3.407478 2.397078 3.050083 13 C 2.163814 3.421233 3.889837 2.899877 2.698274 14 C 4.660823 2.761993 4.693113 1.431222 2.716604 15 H 5.570170 2.466061 4.776414 1.992593 3.583567 16 H 4.968078 3.486789 5.362779 2.079865 3.066740 17 C 2.747486 4.643954 5.369545 2.725037 1.844354 18 H 2.441321 5.553663 5.915189 3.688372 2.432564 19 H 3.428677 4.971640 5.891306 3.068853 2.458769 11 12 13 14 15 11 O 0.000000 12 C 4.241828 0.000000 13 C 3.861861 1.410689 0.000000 14 C 3.599609 1.503363 2.498153 0.000000 15 H 4.424992 2.195242 3.444996 1.108921 0.000000 16 H 3.565423 2.179790 2.881678 1.106886 1.803837 17 C 2.632360 2.484331 1.481108 2.821039 3.914366 18 H 2.993610 3.432188 2.173225 3.916187 5.000186 19 H 2.752238 2.881866 2.154833 2.922554 4.016946 16 17 18 19 16 H 0.000000 17 C 2.888389 0.000000 18 H 3.969880 1.104205 0.000000 19 H 2.557927 1.108643 1.750705 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): 2.3453775 0.7051074 0.5791380 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 341.1906083495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772602085079E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-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 0.000265075 0.000108595 0.000320441 2 6 0.000203798 0.000022264 -0.000237389 3 6 0.000093283 0.000023781 0.000307247 4 6 0.000253196 0.000137235 0.000587154 5 1 0.000025559 0.000017421 0.000047027 6 1 0.000021493 0.000004247 -0.000039121 7 1 0.000002772 0.000000847 0.000042624 8 1 0.000011887 0.000013443 0.000090769 9 8 0.000137274 -0.000259511 -0.000730315 10 16 -0.001201693 0.000050148 0.000172986 11 8 0.000138655 0.000534791 0.001314369 12 6 0.000029777 -0.000067215 -0.000189179 13 6 0.000042335 -0.000086957 -0.000442314 14 6 -0.000058483 -0.000114816 -0.000362686 15 1 -0.000004859 -0.000009276 -0.000028631 16 1 -0.000017837 -0.000009491 -0.000036798 17 6 0.000024673 -0.000295014 -0.000649402 18 1 0.000014153 0.000004141 -0.000097760 19 1 0.000018941 -0.000074632 -0.000069023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314369 RMS 0.000321339 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015799002 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.95211 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.939093 -1.087099 -0.236678 2 6 0 1.671041 -1.560448 0.108634 3 6 0 2.147046 1.197640 -0.075343 4 6 0 3.177200 0.288242 -0.331770 5 1 0 3.744953 -1.792741 -0.435473 6 1 0 1.491796 -2.631324 0.181320 7 1 0 2.334971 2.267789 -0.154693 8 1 0 4.165461 0.651356 -0.608778 9 8 0 -1.353054 1.324343 -0.381940 10 16 0 -1.913153 -0.271273 -0.472801 11 8 0 -3.215876 -0.372360 0.179094 12 6 0 0.874908 0.732620 0.273094 13 6 0 0.630855 -0.654043 0.358774 14 6 0 -0.279555 1.668378 0.499995 15 1 0 -0.060282 2.717770 0.216496 16 1 0 -0.640865 1.645739 1.545979 17 6 0 -0.741409 -1.111667 0.677047 18 1 0 -0.876542 -2.203225 0.578266 19 1 0 -1.014086 -0.890719 1.728907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.423510 2.804903 0.000000 4 C 1.399036 2.424897 1.397847 0.000000 5 H 1.089431 2.156647 3.409601 2.159535 0.000000 6 H 2.157318 1.088204 3.893096 3.409944 2.482010 7 H 3.409832 3.894296 1.089417 2.158543 4.307527 8 H 2.159783 3.410116 2.158003 1.088689 2.486055 9 O 4.925310 4.208067 3.515787 4.647496 5.975680 10 S 4.926014 3.853113 4.336000 5.122952 5.859217 11 O 6.210263 5.029759 5.593798 6.447387 7.130801 12 C 2.798590 2.432907 1.398566 2.421544 3.888016 13 C 2.422821 1.402186 2.432287 2.801539 3.409555 14 C 4.300585 3.792532 2.537913 3.813890 5.389908 15 H 4.866071 4.616520 2.695971 4.084665 5.937136 16 H 4.843797 4.206008 3.256060 4.466134 5.914786 17 C 3.792307 2.518812 3.773879 4.281700 4.672152 18 H 4.058194 2.669062 4.597301 4.844419 4.749145 19 H 4.419243 3.206825 4.196346 4.816971 5.305340 6 7 8 9 10 6 H 0.000000 7 H 4.982485 0.000000 8 H 4.306823 2.483896 0.000000 9 O 4.904869 3.813563 5.564025 0.000000 10 S 4.194209 4.959293 6.149738 1.693504 0.000000 11 O 5.221600 6.155786 7.493522 2.581408 1.460231 12 C 3.421271 2.161372 3.407644 2.396461 3.055723 13 C 2.163874 3.421222 3.890200 2.898028 2.703703 14 C 4.661188 2.761097 4.692747 1.431283 2.716103 15 H 5.569829 2.465259 4.775776 1.992743 3.583663 16 H 4.970293 3.483508 5.360274 2.080236 3.060903 17 C 2.746326 4.645065 5.370192 2.725749 1.844288 18 H 2.439233 5.553468 5.914347 3.686841 2.431407 19 H 3.421137 4.973962 5.888163 3.078486 2.457550 11 12 13 14 15 11 O 0.000000 12 C 4.238435 0.000000 13 C 3.861214 1.410580 0.000000 14 C 3.590204 1.503300 2.498485 0.000000 15 H 4.416795 2.195132 3.444856 1.108908 0.000000 16 H 3.545671 2.179814 2.883699 1.106861 1.803844 17 C 2.630118 2.485368 1.481158 2.823704 3.916712 18 H 2.997314 3.432185 2.172646 3.918141 5.001335 19 H 2.741987 2.884947 2.153859 2.932360 4.027198 16 17 18 19 16 H 0.000000 17 C 2.892826 0.000000 18 H 3.975744 1.104318 0.000000 19 H 2.570287 1.108864 1.750875 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): 2.3521327 0.7036766 0.5779805 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 341.1614539231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774238538663E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-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 0.000234548 0.000105237 0.000284988 2 6 0.000184915 0.000022943 -0.000234899 3 6 0.000080278 0.000024315 0.000309921 4 6 0.000226707 0.000129311 0.000556615 5 1 0.000022814 0.000016193 0.000041085 6 1 0.000019840 0.000004855 -0.000038828 7 1 0.000001823 0.000000310 0.000043092 8 1 0.000009149 0.000012124 0.000085953 9 8 0.000142801 -0.000263186 -0.000716743 10 16 -0.001120445 0.000031914 0.000180628 11 8 0.000171146 0.000525250 0.001239929 12 6 0.000025390 -0.000061267 -0.000164529 13 6 0.000036260 -0.000078649 -0.000409846 14 6 -0.000062669 -0.000108087 -0.000348324 15 1 -0.000005168 -0.000008913 -0.000027771 16 1 -0.000018690 -0.000008433 -0.000036476 17 6 0.000020051 -0.000279007 -0.000606674 18 1 0.000013389 0.000005676 -0.000091690 19 1 0.000017862 -0.000070586 -0.000066433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239929 RMS 0.000304304 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016690191 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.22136 # 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 2.944130 -1.084953 -0.231233 2 6 0 1.674165 -1.560274 0.103972 3 6 0 2.148868 1.198439 -0.069042 4 6 0 3.181739 0.290890 -0.320612 5 1 0 3.751958 -1.789333 -0.426427 6 1 0 1.495458 -2.631540 0.172188 7 1 0 2.336180 2.268986 -0.144368 8 1 0 4.171635 0.655692 -0.589397 9 8 0 -1.350678 1.320528 -0.392904 10 16 0 -1.920837 -0.271056 -0.471969 11 8 0 -3.214888 -0.364475 0.198618 12 6 0 0.874853 0.731328 0.270040 13 6 0 0.631400 -0.655640 0.350612 14 6 0 -0.280914 1.666323 0.492998 15 1 0 -0.061463 2.715717 0.209711 16 1 0 -0.645685 1.643880 1.537755 17 6 0 -0.740563 -1.117160 0.664793 18 1 0 -0.873693 -2.208155 0.556361 19 1 0 -1.011229 -0.906470 1.719504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423350 2.804598 0.000000 4 C 1.399068 2.424842 1.397768 0.000000 5 H 1.089422 2.156622 3.409458 2.159555 0.000000 6 H 2.157158 1.088210 3.892798 3.409838 2.481824 7 H 3.409700 3.893992 1.089418 2.158447 4.307428 8 H 2.159837 3.410077 2.157993 1.088678 2.486128 9 O 4.925226 4.206612 3.516619 4.648460 5.975722 10 S 4.938449 3.862361 4.345603 5.135657 5.872636 11 O 6.215895 5.034057 5.593229 6.451041 7.138477 12 C 2.798581 2.432677 1.398672 2.421689 3.887999 13 C 2.423133 1.402338 2.432370 2.801908 3.409829 14 C 4.300574 3.792704 2.537449 3.813626 5.389895 15 H 4.865502 4.616025 2.695440 4.084040 5.936525 16 H 4.843823 4.207617 3.254188 4.464671 5.914747 17 C 3.792211 2.518290 3.774827 4.282299 4.671759 18 H 4.056804 2.667581 4.596943 4.843639 4.747414 19 H 4.413852 3.201366 4.197112 4.814221 5.298341 6 7 8 9 10 6 H 0.000000 7 H 4.982186 0.000000 8 H 4.306720 2.483881 0.000000 9 O 4.902924 3.815005 5.565659 0.000000 10 S 4.202130 4.968031 6.163674 1.692476 0.000000 11 O 5.227584 6.153626 7.498162 2.581553 1.460473 12 C 3.421053 2.161390 3.407804 2.395754 3.061247 13 C 2.163934 3.421216 3.890562 2.895978 2.708959 14 C 4.661550 2.760185 4.692350 1.431360 2.715501 15 H 5.569432 2.464474 4.775081 1.992931 3.583682 16 H 4.972775 3.480203 5.357972 2.080629 3.054830 17 C 2.745141 4.646189 5.370818 2.726405 1.844225 18 H 2.437154 5.553297 5.913520 3.685136 2.430293 19 H 3.413727 4.976212 5.885019 3.088206 2.456358 11 12 13 14 15 11 O 0.000000 12 C 4.234603 0.000000 13 C 3.860286 1.410475 0.000000 14 C 3.580363 1.503238 2.498820 0.000000 15 H 4.408151 2.195024 3.444701 1.108891 0.000000 16 H 3.525278 2.179883 2.885836 1.106832 1.803843 17 C 2.627953 2.486424 1.481214 2.826405 3.919084 18 H 3.001388 3.432194 2.172082 3.920074 5.002440 19 H 2.731843 2.888015 2.152907 2.942268 4.037545 16 17 18 19 16 H 0.000000 17 C 2.897310 0.000000 18 H 3.981621 1.104424 0.000000 19 H 2.582817 1.109083 1.751057 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): 2.3585887 0.7023426 0.5769194 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 341.1371890791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775787383033E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207982 0.000101487 0.000254971 2 6 0.000168618 0.000023369 -0.000229946 3 6 0.000067975 0.000023838 0.000307884 4 6 0.000202700 0.000121203 0.000526888 5 1 0.000020382 0.000015112 0.000036139 6 1 0.000018438 0.000005403 -0.000038102 7 1 0.000000873 -0.000000280 0.000042893 8 1 0.000006633 0.000010831 0.000081315 9 8 0.000142887 -0.000263281 -0.000695006 10 16 -0.001043800 0.000018004 0.000187053 11 8 0.000199123 0.000513128 0.001165288 12 6 0.000021213 -0.000056165 -0.000144537 13 6 0.000030980 -0.000071471 -0.000380317 14 6 -0.000065203 -0.000101551 -0.000334190 15 1 -0.000005347 -0.000008566 -0.000027018 16 1 -0.000018963 -0.000007378 -0.000035926 17 6 0.000015921 -0.000264080 -0.000567188 18 1 0.000012653 0.000007216 -0.000086054 19 1 0.000016934 -0.000066818 -0.000064150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165288 RMS 0.000287664 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017690719 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.49062 # 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 2.948907 -1.082791 -0.226066 2 6 0 1.677144 -1.560068 0.099164 3 6 0 2.150556 1.199251 -0.062464 4 6 0 3.186040 0.293542 -0.309441 5 1 0 3.758603 -1.785917 -0.417968 6 1 0 1.498978 -2.631715 0.162756 7 1 0 2.337269 2.270192 -0.133576 8 1 0 4.177500 0.660017 -0.570019 9 8 0 -1.348202 1.316525 -0.404113 10 16 0 -1.928357 -0.270932 -0.471059 11 8 0 -3.213443 -0.356343 0.218107 12 6 0 0.874719 0.730059 0.267193 13 6 0 0.631887 -0.657206 0.342584 14 6 0 -0.282387 1.664301 0.485909 15 1 0 -0.062740 2.713659 0.202717 16 1 0 -0.650824 1.642204 1.529354 17 6 0 -0.739752 -1.122657 0.652652 18 1 0 -0.870858 -2.212993 0.534528 19 1 0 -1.008427 -0.922264 1.710103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423189 2.804297 0.000000 4 C 1.399099 2.424788 1.397688 0.000000 5 H 1.089413 2.156596 3.409314 2.159573 0.000000 6 H 2.156998 1.088216 3.892503 3.409733 2.481637 7 H 3.409567 3.893691 1.089419 2.158352 4.307329 8 H 2.159889 3.410039 2.157982 1.088667 2.486199 9 O 4.924790 4.204853 3.517354 4.649172 5.975349 10 S 4.950438 3.871261 4.354987 5.147990 5.885534 11 O 6.220898 5.037950 5.592055 6.453994 7.145467 12 C 2.798569 2.432448 1.398776 2.421830 3.887978 13 C 2.423441 1.402489 2.432458 2.802277 3.410100 14 C 4.300545 3.792873 2.536966 3.813338 5.389861 15 H 4.864865 4.615481 2.694890 4.083362 5.935832 16 H 4.844085 4.209444 3.252356 4.463359 5.914991 17 C 3.792089 2.517750 3.775781 4.282883 4.671332 18 H 4.055424 2.666114 4.596602 4.842873 4.745688 19 H 4.408516 3.195968 4.197855 4.811476 5.291423 6 7 8 9 10 6 H 0.000000 7 H 4.981891 0.000000 8 H 4.306615 2.483867 0.000000 9 O 4.900651 3.816460 5.567037 0.000000 10 S 4.209708 4.976622 6.177211 1.691473 0.000000 11 O 5.233287 6.150835 7.502011 2.581622 1.460716 12 C 3.420838 2.161407 3.407960 2.394988 3.066632 13 C 2.163994 3.421216 3.890924 2.893773 2.714050 14 C 4.661914 2.759251 4.691925 1.431450 2.714798 15 H 5.568985 2.463697 4.774327 1.993148 3.583613 16 H 4.975502 3.476838 5.355816 2.081033 3.048578 17 C 2.743933 4.647326 5.371426 2.727008 1.844164 18 H 2.435091 5.553142 5.912708 3.683260 2.429220 19 H 3.406404 4.978414 5.881871 3.097988 2.455192 11 12 13 14 15 11 O 0.000000 12 C 4.230336 0.000000 13 C 3.859090 1.410375 0.000000 14 C 3.570127 1.503176 2.499166 0.000000 15 H 4.399100 2.194916 3.444532 1.108872 0.000000 16 H 3.504365 2.179985 2.888089 1.106802 1.803836 17 C 2.625874 2.487499 1.481276 2.829155 3.921493 18 H 3.005824 3.432209 2.171533 3.921998 5.003504 19 H 2.721839 2.891089 2.151974 2.952304 4.048021 16 17 18 19 16 H 0.000000 17 C 2.901891 0.000000 18 H 3.987560 1.104525 0.000000 19 H 2.595581 1.109300 1.751252 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): 2.3647523 0.7010975 0.5759459 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 341.1172570949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777250445753E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 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=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-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 0.000184693 0.000097305 0.000229646 2 6 0.000154480 0.000023584 -0.000222797 3 6 0.000056439 0.000022521 0.000301768 4 6 0.000180874 0.000112952 0.000497747 5 1 0.000018201 0.000014136 0.000032045 6 1 0.000017238 0.000005881 -0.000036994 7 1 -0.000000053 -0.000000894 0.000042110 8 1 0.000004305 0.000009557 0.000076814 9 8 0.000138535 -0.000260027 -0.000666605 10 16 -0.000971319 0.000007941 0.000192318 11 8 0.000222900 0.000498050 0.001090613 12 6 0.000017400 -0.000051710 -0.000128471 13 6 0.000026396 -0.000065201 -0.000353246 14 6 -0.000066202 -0.000095123 -0.000320045 15 1 -0.000005400 -0.000008220 -0.000026315 16 1 -0.000018753 -0.000006338 -0.000035128 17 6 0.000012189 -0.000249949 -0.000530499 18 1 0.000011941 0.000008816 -0.000080782 19 1 0.000016135 -0.000063279 -0.000062179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090613 RMS 0.000271276 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018830962 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.75988 # 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 2.953461 -1.080620 -0.221114 2 6 0 1.680002 -1.559836 0.094242 3 6 0 2.152107 1.200064 -0.055667 4 6 0 3.190120 0.296189 -0.298253 5 1 0 3.764944 -1.782496 -0.409970 6 1 0 1.502392 -2.631852 0.153092 7 1 0 2.338223 2.271391 -0.122412 8 1 0 4.183074 0.664321 -0.550629 9 8 0 -1.345683 1.312364 -0.415484 10 16 0 -1.935722 -0.270880 -0.470071 11 8 0 -3.211552 -0.347992 0.237542 12 6 0 0.874503 0.728805 0.264500 13 6 0 0.632320 -0.658749 0.334661 14 6 0 -0.283955 1.662313 0.478721 15 1 0 -0.064095 2.711594 0.195487 16 1 0 -0.656191 1.640722 1.520795 17 6 0 -0.738972 -1.128170 0.640585 18 1 0 -0.868034 -2.217745 0.512699 19 1 0 -1.005667 -0.938139 1.700673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423027 2.803998 0.000000 4 C 1.399128 2.424735 1.397608 0.000000 5 H 1.089404 2.156570 3.409170 2.159591 0.000000 6 H 2.156839 1.088222 3.892209 3.409628 2.481449 7 H 3.409433 3.893391 1.089420 2.158256 4.307229 8 H 2.159941 3.410000 2.157971 1.088657 2.486268 9 O 4.924103 4.202871 3.518041 4.649717 5.974672 10 S 4.962032 3.879860 4.364144 5.159975 5.897982 11 O 6.225311 5.041468 5.590285 6.456272 7.151823 12 C 2.798555 2.432220 1.398879 2.421968 3.887955 13 C 2.423749 1.402639 2.432548 2.802646 3.410369 14 C 4.300501 3.793046 2.536462 3.813028 5.389811 15 H 4.864164 4.614893 2.694318 4.082631 5.935062 16 H 4.844537 4.211464 3.250530 4.462154 5.915464 17 C 3.791945 2.517193 3.776741 4.283454 4.670875 18 H 4.054055 2.664665 4.596271 4.842120 4.743970 19 H 4.403211 3.190603 4.198592 4.808732 5.284552 6 7 8 9 10 6 H 0.000000 7 H 4.981597 0.000000 8 H 4.306511 2.483852 0.000000 9 O 4.898128 3.817957 5.568248 0.000000 10 S 4.217007 4.985039 6.190376 1.690499 0.000000 11 O 5.238743 6.147417 7.505098 2.581606 1.460961 12 C 3.420625 2.161423 3.408114 2.394190 3.071861 13 C 2.164054 3.421219 3.891286 2.891453 2.718984 14 C 4.662288 2.758288 4.691471 1.431550 2.713997 15 H 5.568491 2.462919 4.773517 1.993389 3.583449 16 H 4.978452 3.473383 5.353751 2.081441 3.042198 17 C 2.742704 4.648473 5.372015 2.727560 1.844101 18 H 2.433048 5.552999 5.911909 3.681215 2.428184 19 H 3.399122 4.980595 5.878714 3.107812 2.454050 11 12 13 14 15 11 O 0.000000 12 C 4.225644 0.000000 13 C 3.857636 1.410277 0.000000 14 C 3.559539 1.503114 2.499528 0.000000 15 H 4.389683 2.194807 3.444354 1.108851 0.000000 16 H 3.483043 2.180113 2.890457 1.106772 1.803825 17 C 2.623885 2.488593 1.481346 2.831966 3.923946 18 H 3.010609 3.432229 2.170997 3.923921 5.004531 19 H 2.712002 2.894190 2.151058 2.962497 4.058657 16 17 18 19 16 H 0.000000 17 C 2.906611 0.000000 18 H 3.993608 1.104621 0.000000 19 H 2.608643 1.109516 1.751461 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): 2.3706294 0.6999335 0.5750519 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 341.1011227152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778628775666E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 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=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-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 0.000164105 0.000092696 0.000208267 2 6 0.000142106 0.000023620 -0.000213734 3 6 0.000045703 0.000020541 0.000292172 4 6 0.000160964 0.000104598 0.000469006 5 1 0.000016220 0.000013229 0.000028671 6 1 0.000016196 0.000006289 -0.000035554 7 1 -0.000000939 -0.000001509 0.000040826 8 1 0.000002136 0.000008302 0.000072411 9 8 0.000130692 -0.000253734 -0.000632919 10 16 -0.000902565 0.000001181 0.000196485 11 8 0.000242748 0.000479903 0.001016037 12 6 0.000014068 -0.000047735 -0.000115626 13 6 0.000022426 -0.000059657 -0.000328188 14 6 -0.000065831 -0.000088749 -0.000305694 15 1 -0.000005340 -0.000007870 -0.000025617 16 1 -0.000018152 -0.000005329 -0.000034080 17 6 0.000008767 -0.000236372 -0.000496152 18 1 0.000011250 0.000010514 -0.000075802 19 1 0.000015445 -0.000059918 -0.000060511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016037 RMS 0.000255048 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020145055 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.02915 # 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 2.957823 -1.078445 -0.216321 2 6 0 1.682762 -1.559581 0.089239 3 6 0 2.153519 1.200868 -0.048702 4 6 0 3.193995 0.298822 -0.287043 5 1 0 3.771032 -1.779073 -0.402317 6 1 0 1.505730 -2.631954 0.143256 7 1 0 2.339031 2.272571 -0.110963 8 1 0 4.188379 0.668594 -0.531214 9 8 0 -1.343172 1.308078 -0.426943 10 16 0 -1.942943 -0.270881 -0.469006 11 8 0 -3.209224 -0.339449 0.256911 12 6 0 0.874204 0.727559 0.261910 13 6 0 0.632704 -0.660274 0.326816 14 6 0 -0.285600 1.660363 0.471430 15 1 0 -0.065507 2.709520 0.188004 16 1 0 -0.661705 1.639448 1.512097 17 6 0 -0.738219 -1.133707 0.628553 18 1 0 -0.865221 -2.222415 0.490805 19 1 0 -1.002934 -0.954138 1.691182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.422864 2.803698 0.000000 4 C 1.399157 2.424681 1.397528 0.000000 5 H 1.089396 2.156543 3.409024 2.159608 0.000000 6 H 2.156679 1.088228 3.891915 3.409522 2.481260 7 H 3.409298 3.893092 1.089421 2.158160 4.307126 8 H 2.159992 3.409962 2.157959 1.088646 2.486336 9 O 4.923253 4.200737 3.518723 4.650168 5.973792 10 S 4.973281 3.888203 4.373066 5.171635 5.910043 11 O 6.229169 5.044637 5.587933 6.457902 7.157589 12 C 2.798540 2.431994 1.398982 2.422106 3.887932 13 C 2.424055 1.402789 2.432641 2.803016 3.410637 14 C 4.300449 3.793226 2.535936 3.812697 5.389751 15 H 4.863403 4.614264 2.693722 4.081849 5.934221 16 H 4.845138 4.213649 3.248682 4.461010 5.916116 17 C 3.791780 2.516620 3.777706 4.284012 4.670389 18 H 4.052698 2.663234 4.595946 4.841375 4.742263 19 H 4.397911 3.185239 4.199339 4.805986 5.277690 6 7 8 9 10 6 H 0.000000 7 H 4.981303 0.000000 8 H 4.306406 2.483836 0.000000 9 O 4.895428 3.819517 5.569369 0.000000 10 S 4.224083 4.993260 6.203192 1.689558 0.000000 11 O 5.243976 6.143380 7.507451 2.581502 1.461206 12 C 3.420413 2.161438 3.408266 2.393382 3.076920 13 C 2.164113 3.421225 3.891648 2.889057 2.723770 14 C 4.662675 2.757293 4.690990 1.431656 2.713100 15 H 5.567956 2.462135 4.772651 1.993647 3.583186 16 H 4.981603 3.469811 5.351728 2.081845 3.035736 17 C 2.741452 4.649632 5.372589 2.728068 1.844035 18 H 2.431032 5.552859 5.911118 3.679005 2.427181 19 H 3.391834 4.982781 5.875546 3.117666 2.452931 11 12 13 14 15 11 O 0.000000 12 C 4.220535 0.000000 13 C 3.855935 1.410183 0.000000 14 C 3.548641 1.503052 2.499911 0.000000 15 H 4.379946 2.194696 3.444167 1.108829 0.000000 16 H 3.461413 2.180258 2.892941 1.106743 1.803810 17 C 2.621990 2.489708 1.481423 2.834851 3.926452 18 H 3.015729 3.432249 2.170473 3.925850 5.005519 19 H 2.702350 2.897338 2.150155 2.972874 4.069485 16 17 18 19 16 H 0.000000 17 C 2.911510 0.000000 18 H 3.999805 1.104712 0.000000 19 H 2.622060 1.109730 1.751684 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): 2.3762241 0.6988438 0.5742297 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 341.0882860017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779922917770E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 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=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-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 0.000145686 0.000087661 0.000190159 2 6 0.000131196 0.000023499 -0.000203044 3 6 0.000035812 0.000018058 0.000279669 4 6 0.000142733 0.000096215 0.000440492 5 1 0.000014399 0.000012366 0.000025879 6 1 0.000015277 0.000006624 -0.000033835 7 1 -0.000001765 -0.000002105 0.000039132 8 1 0.000000105 0.000007064 0.000068072 9 8 0.000120230 -0.000244755 -0.000595217 10 16 -0.000837095 -0.000002839 0.000199588 11 8 0.000258848 0.000458765 0.000941706 12 6 0.000011255 -0.000044114 -0.000105357 13 6 0.000018979 -0.000054658 -0.000304730 14 6 -0.000064257 -0.000082406 -0.000290972 15 1 -0.000005181 -0.000007512 -0.000024883 16 1 -0.000017246 -0.000004361 -0.000032795 17 6 0.000005605 -0.000223156 -0.000463690 18 1 0.000010576 0.000012340 -0.000071041 19 1 0.000014844 -0.000056686 -0.000059132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941706 RMS 0.000238925 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021669638 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.29841 # 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 2.962022 -1.076271 -0.211633 2 6 0 1.685442 -1.559309 0.084182 3 6 0 2.154792 1.201654 -0.041617 4 6 0 3.197680 0.301432 -0.275806 5 1 0 3.776909 -1.775654 -0.394902 6 1 0 1.509015 -2.632022 0.133306 7 1 0 2.339683 2.273721 -0.099308 8 1 0 4.193429 0.672827 -0.511764 9 8 0 -1.340713 1.303698 -0.438429 10 16 0 -1.950034 -0.270914 -0.467865 11 8 0 -3.206468 -0.330748 0.276204 12 6 0 0.873821 0.726314 0.259380 13 6 0 0.633044 -0.661788 0.319024 14 6 0 -0.287305 1.658454 0.464033 15 1 0 -0.066957 2.707439 0.180251 16 1 0 -0.667296 1.638389 1.503276 17 6 0 -0.737491 -1.139277 0.616519 18 1 0 -0.862416 -2.227003 0.468775 19 1 0 -1.000218 -0.970300 1.681598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.422698 2.803396 0.000000 4 C 1.399185 2.424626 1.397447 0.000000 5 H 1.089388 2.156516 3.408876 2.159624 0.000000 6 H 2.156518 1.088234 3.891619 3.409415 2.481070 7 H 3.409159 3.892790 1.089422 2.158063 4.307021 8 H 2.160043 3.409924 2.157947 1.088635 2.486404 9 O 4.922317 4.198516 3.519435 4.650590 5.972801 10 S 4.984229 3.896331 4.381751 5.182993 5.921776 11 O 6.232499 5.047476 5.585013 6.458906 7.162798 12 C 2.798526 2.431767 1.399083 2.422244 3.887910 13 C 2.424361 1.402938 2.432734 2.803385 3.410905 14 C 4.300392 3.793417 2.535387 3.812347 5.389685 15 H 4.862586 4.613596 2.693099 4.081019 5.933315 16 H 4.845847 4.215978 3.246784 4.459890 5.916901 17 C 3.791595 2.516031 3.778677 4.284560 4.669877 18 H 4.051353 2.661824 4.595621 4.840636 4.740568 19 H 4.392596 3.179849 4.200112 4.803236 5.270805 6 7 8 9 10 6 H 0.000000 7 H 4.981007 0.000000 8 H 4.306300 2.483819 0.000000 9 O 4.892619 3.821159 5.570467 0.000000 10 S 4.230987 5.001267 6.215682 1.688651 0.000000 11 O 5.249006 6.138734 7.509096 2.581309 1.461453 12 C 3.420203 2.161453 3.408419 2.392586 3.081802 13 C 2.164172 3.421232 3.892010 2.886621 2.728418 14 C 4.663082 2.756261 4.690482 1.431767 2.712114 15 H 5.567382 2.461338 4.771732 1.993917 3.582823 16 H 4.984933 3.466099 5.349705 2.082241 3.029233 17 C 2.740178 4.650802 5.373147 2.728537 1.843963 18 H 2.429047 5.552717 5.910333 3.676633 2.426208 19 H 3.384492 4.985001 5.872365 3.127542 2.451832 11 12 13 14 15 11 O 0.000000 12 C 4.215023 0.000000 13 C 3.853994 1.410091 0.000000 14 C 3.537473 1.502991 2.500319 0.000000 15 H 4.369933 2.194581 3.443973 1.108808 0.000000 16 H 3.439564 2.180412 2.895540 1.106717 1.803793 17 C 2.620187 2.490843 1.481508 2.837819 3.929016 18 H 3.021165 3.432265 2.169960 3.927792 5.006467 19 H 2.692898 2.900556 2.149264 2.983464 4.080537 16 17 18 19 16 H 0.000000 17 C 2.916623 0.000000 18 H 4.006184 1.104799 0.000000 19 H 2.635885 1.109943 1.751922 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): 2.3815389 0.6978222 0.5734723 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 341.0782895726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781133135999E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 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=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-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 0.000129044 0.000082252 0.000174652 2 6 0.000121425 0.000023251 -0.000191024 3 6 0.000026741 0.000015226 0.000264821 4 6 0.000125982 0.000087846 0.000412079 5 1 0.000012703 0.000011526 0.000023566 6 1 0.000014450 0.000006887 -0.000031880 7 1 -0.000002520 -0.000002668 0.000037093 8 1 -0.000001800 0.000005850 0.000063776 9 8 0.000107953 -0.000233482 -0.000554615 10 16 -0.000774515 -0.000004645 0.000201621 11 8 0.000271360 0.000434838 0.000867778 12 6 0.000009027 -0.000040721 -0.000097077 13 6 0.000015988 -0.000050096 -0.000282520 14 6 -0.000061675 -0.000076092 -0.000275767 15 1 -0.000004939 -0.000007145 -0.000024080 16 1 -0.000016112 -0.000003446 -0.000031299 17 6 0.000002660 -0.000210153 -0.000432674 18 1 0.000009917 0.000014312 -0.000066431 19 1 0.000014313 -0.000053540 -0.000058020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867778 RMS 0.000222887 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023450888 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.56768 # 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 2.966079 -1.074105 -0.207001 2 6 0 1.688059 -1.559022 0.079101 3 6 0 2.155927 1.202414 -0.034452 4 6 0 3.201186 0.304012 -0.264539 5 1 0 3.782610 -1.772244 -0.387627 6 1 0 1.512271 -2.632061 0.123293 7 1 0 2.340174 2.274832 -0.087518 8 1 0 4.198239 0.677011 -0.492268 9 8 0 -1.338340 1.299251 -0.449889 10 16 0 -1.957003 -0.270964 -0.466648 11 8 0 -3.203289 -0.321922 0.295417 12 6 0 0.873356 0.725064 0.256871 13 6 0 0.633343 -0.663293 0.311263 14 6 0 -0.289057 1.656589 0.456526 15 1 0 -0.068429 2.705351 0.172218 16 1 0 -0.672900 1.637552 1.494348 17 6 0 -0.736784 -1.144885 0.604445 18 1 0 -0.859620 -2.231507 0.446544 19 1 0 -0.997508 -0.986662 1.671888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.422531 2.803091 0.000000 4 C 1.399211 2.424569 1.397366 0.000000 5 H 1.089380 2.156489 3.408727 2.159640 0.000000 6 H 2.156358 1.088240 3.891320 3.409307 2.480880 7 H 3.409018 3.892486 1.089424 2.157964 4.306914 8 H 2.160093 3.409884 2.157935 1.088625 2.486472 9 O 4.921365 4.196266 3.520208 4.651038 5.971775 10 S 4.994916 3.904281 4.390196 5.194069 5.933232 11 O 6.235327 5.050000 5.581541 6.459307 7.167480 12 C 2.798513 2.431541 1.399185 2.422385 3.887890 13 C 2.424669 1.403088 2.432826 2.803756 3.411173 14 C 4.300333 3.793625 2.534813 3.811980 5.389616 15 H 4.861720 4.612894 2.692450 4.080143 5.932350 16 H 4.846631 4.218428 3.244816 4.458761 5.917779 17 C 3.791391 2.515425 3.779653 4.285096 4.669338 18 H 4.050021 2.660435 4.595289 4.839900 4.738888 19 H 4.387242 3.174404 4.200929 4.800481 5.263865 6 7 8 9 10 6 H 0.000000 7 H 4.980709 0.000000 8 H 4.306193 2.483800 0.000000 9 O 4.889758 3.822897 5.571597 0.000000 10 S 4.237767 5.009046 6.227866 1.687780 0.000000 11 O 5.253844 6.133494 7.510056 2.581030 1.461701 12 C 3.419992 2.161467 3.408573 2.391819 3.086500 13 C 2.164230 3.421239 3.892372 2.884175 2.732939 14 C 4.663512 2.755189 4.689948 1.431878 2.711043 15 H 5.566773 2.460524 4.770761 1.994194 3.582361 16 H 4.988422 3.462231 5.347642 2.082623 3.022724 17 C 2.738877 4.651984 5.373690 2.728973 1.843885 18 H 2.427097 5.552566 5.909550 3.674101 2.425262 19 H 3.377051 4.987282 5.869171 3.137436 2.450752 11 12 13 14 15 11 O 0.000000 12 C 4.209121 0.000000 13 C 3.851822 1.410001 0.000000 14 C 3.526076 1.502931 2.500755 0.000000 15 H 4.359691 2.194461 3.443774 1.108787 0.000000 16 H 3.417578 2.180571 2.898249 1.106694 1.803776 17 C 2.618475 2.492001 1.481599 2.840880 3.931645 18 H 3.026903 3.432272 2.169454 3.929749 5.007374 19 H 2.683658 2.903862 2.148382 2.994292 4.091841 16 17 18 19 16 H 0.000000 17 C 2.921980 0.000000 18 H 4.012776 1.104883 0.000000 19 H 2.650169 1.110155 1.752175 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): 2.3865739 0.6968633 0.5727735 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 341.0707220582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782259585818E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 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=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-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 0.000113824 0.000076512 0.000161165 2 6 0.000112566 0.000022896 -0.000177946 3 6 0.000018516 0.000012178 0.000248122 4 6 0.000110540 0.000079569 0.000383694 5 1 0.000011102 0.000010702 0.000021624 6 1 0.000013687 0.000007081 -0.000029745 7 1 -0.000003197 -0.000003185 0.000034785 8 1 -0.000003592 0.000004662 0.000059497 9 8 0.000094564 -0.000220324 -0.000512110 10 16 -0.000714503 -0.000004767 0.000202660 11 8 0.000280465 0.000408442 0.000794378 12 6 0.000007379 -0.000037479 -0.000090251 13 6 0.000013380 -0.000045859 -0.000261252 14 6 -0.000058273 -0.000069820 -0.000260012 15 1 -0.000004633 -0.000006772 -0.000023185 16 1 -0.000014818 -0.000002595 -0.000029620 17 6 -0.000000120 -0.000197242 -0.000402741 18 1 0.000009273 0.000016440 -0.000061908 19 1 0.000013840 -0.000050437 -0.000057154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794378 RMS 0.000206941 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025552618 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.83695 # 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 2.970014 -1.071951 -0.202383 2 6 0 1.690626 -1.558724 0.074019 3 6 0 2.156923 1.203140 -0.027245 4 6 0 3.204524 0.306555 -0.253238 5 1 0 3.788166 -1.768849 -0.380407 6 1 0 1.515513 -2.632072 0.113268 7 1 0 2.340501 2.275895 -0.075656 8 1 0 4.202821 0.681137 -0.472721 9 8 0 -1.336087 1.294766 -0.461281 10 16 0 -1.963861 -0.271015 -0.465355 11 8 0 -3.199694 -0.313001 0.314548 12 6 0 0.872809 0.723808 0.254350 13 6 0 0.633604 -0.664794 0.303514 14 6 0 -0.290840 1.654771 0.448910 15 1 0 -0.069905 2.703257 0.163899 16 1 0 -0.678465 1.636943 1.485328 17 6 0 -0.736098 -1.150537 0.592299 18 1 0 -0.856830 -2.235922 0.424046 19 1 0 -0.994799 -1.003261 1.662017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 C 2.422360 2.802781 0.000000 4 C 1.399236 2.424510 1.397285 0.000000 5 H 1.089372 2.156462 3.408576 2.159655 0.000000 6 H 2.156197 1.088247 3.891016 3.409196 2.480690 7 H 3.408874 3.892178 1.089425 2.157863 4.306804 8 H 2.160143 3.409843 2.157923 1.088614 2.486542 9 O 4.920455 4.194037 3.521066 4.651558 5.970782 10 S 5.005374 3.912083 4.398401 5.204881 5.944454 11 O 6.237669 5.052219 5.577531 6.459121 7.171655 12 C 2.798504 2.431316 1.399288 2.422528 3.887874 13 C 2.424978 1.403238 2.432916 2.804126 3.411443 14 C 4.300275 3.793851 2.534214 3.811597 5.389548 15 H 4.860809 4.612161 2.691774 4.079224 5.931332 16 H 4.847460 4.220980 3.242760 4.457595 5.918714 17 C 3.791168 2.514800 3.780635 4.285622 4.668771 18 H 4.048700 2.659069 4.594946 4.839164 4.737224 19 H 4.381831 3.168878 4.201805 4.797722 5.256840 6 7 8 9 10 6 H 0.000000 7 H 4.980406 0.000000 8 H 4.306085 2.483778 0.000000 9 O 4.886899 3.824738 5.572807 0.000000 10 S 4.244460 5.016587 6.239760 1.686945 0.000000 11 O 5.258496 6.127675 7.510348 2.580670 1.461949 12 C 3.419782 2.161481 3.408729 2.391096 3.091010 13 C 2.164288 3.421245 3.892734 2.881747 2.737343 14 C 4.663968 2.754073 4.689388 1.431989 2.709894 15 H 5.566134 2.459691 4.769742 1.994471 3.581804 16 H 4.992052 3.458191 5.345510 2.082987 3.016240 17 C 2.737548 4.653177 5.374218 2.729381 1.843798 18 H 2.425186 5.552398 5.908764 3.671410 2.424338 19 H 3.369468 4.989649 5.865966 3.147348 2.449689 11 12 13 14 15 11 O 0.000000 12 C 4.202841 0.000000 13 C 3.849423 1.409911 0.000000 14 C 3.514486 1.502872 2.501223 0.000000 15 H 4.349263 2.194335 3.443571 1.108768 0.000000 16 H 3.395527 2.180727 2.901069 1.106676 1.803758 17 C 2.616853 2.493182 1.481697 2.844041 3.934344 18 H 3.032924 3.432266 2.168955 3.931725 5.008235 19 H 2.674639 2.907276 2.147507 3.005382 4.103421 16 17 18 19 16 H 0.000000 17 C 2.927604 0.000000 18 H 4.019604 1.104965 0.000000 19 H 2.664951 1.110367 1.752445 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): 2.3913278 0.6959627 0.5721279 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 341.0652210243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783302441579E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 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=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-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 0.000099776 0.000070525 0.000149184 2 6 0.000104369 0.000022464 -0.000164078 3 6 0.000011118 0.000009035 0.000230070 4 6 0.000096277 0.000071421 0.000355277 5 1 0.000009572 0.000009885 0.000019958 6 1 0.000012967 0.000007209 -0.000027475 7 1 -0.000003791 -0.000003650 0.000032270 8 1 -0.000005278 0.000003508 0.000055217 9 8 0.000080685 -0.000205671 -0.000468541 10 16 -0.000656744 -0.000003698 0.000202697 11 8 0.000286278 0.000379958 0.000721684 12 6 0.000006313 -0.000034302 -0.000084448 13 6 0.000011100 -0.000041904 -0.000240663 14 6 -0.000054242 -0.000063620 -0.000243690 15 1 -0.000004280 -0.000006395 -0.000022183 16 1 -0.000013418 -0.000001818 -0.000027794 17 6 -0.000002756 -0.000184325 -0.000373561 18 1 0.000008639 0.000018728 -0.000057415 19 1 0.000013415 -0.000047350 -0.000056509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721684 RMS 0.000191107 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028055089 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.10622 # 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 2.973841 -1.069817 -0.197740 2 6 0 1.693154 -1.558419 0.068961 3 6 0 2.157784 1.203829 -0.020028 4 6 0 3.207703 0.309055 -0.241904 5 1 0 3.793598 -1.765474 -0.373164 6 1 0 1.518755 -2.632059 0.103273 7 1 0 2.340660 2.276906 -0.063778 8 1 0 4.207183 0.685199 -0.453120 9 8 0 -1.333978 1.290266 -0.472569 10 16 0 -1.970615 -0.271052 -0.463985 11 8 0 -3.195688 -0.304020 0.333594 12 6 0 0.872183 0.722542 0.251789 13 6 0 0.633831 -0.666290 0.295763 14 6 0 -0.292644 1.653004 0.441185 15 1 0 -0.071370 2.701160 0.155292 16 1 0 -0.683948 1.636565 1.476228 17 6 0 -0.735429 -1.156234 0.580048 18 1 0 -0.854046 -2.240243 0.401224 19 1 0 -0.992084 -1.020129 1.651955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396432 0.000000 3 C 2.422188 2.802466 0.000000 4 C 1.399260 2.424449 1.397203 0.000000 5 H 1.089364 2.156435 3.408424 2.159670 0.000000 6 H 2.156035 1.088254 3.890707 3.409083 2.480499 7 H 3.408727 3.891864 1.089428 2.157761 4.306691 8 H 2.160192 3.409799 2.157911 1.088604 2.486613 9 O 4.919637 4.191873 3.522026 4.652187 5.969881 10 S 5.015632 3.919765 4.406365 5.215441 5.955477 11 O 6.239539 5.054139 5.572999 6.458364 7.175338 12 C 2.798499 2.431092 1.399390 2.422676 3.887861 13 C 2.425289 1.403388 2.433003 2.804496 3.411715 14 C 4.300222 3.794099 2.533590 3.811199 5.389484 15 H 4.859857 4.611401 2.691072 4.078266 5.930267 16 H 4.848308 4.223617 3.240600 4.456367 5.919674 17 C 3.790925 2.514156 3.781623 4.286136 4.668177 18 H 4.047392 2.657727 4.594584 4.838423 4.735576 19 H 4.376346 3.163248 4.202760 4.794960 5.249706 6 7 8 9 10 6 H 0.000000 7 H 4.980098 0.000000 8 H 4.305975 2.483753 0.000000 9 O 4.884089 3.826687 5.574132 0.000000 10 S 4.251099 5.023878 6.251378 1.686148 0.000000 11 O 5.262964 6.121293 7.509991 2.580234 1.462198 12 C 3.419571 2.161494 3.408888 2.390429 3.095329 13 C 2.164346 3.421248 3.893096 2.879361 2.741637 14 C 4.664453 2.752914 4.688803 1.432097 2.708673 15 H 5.565468 2.458836 4.768677 1.994746 3.581156 16 H 4.995804 3.453970 5.343280 2.083332 3.009808 17 C 2.736187 4.654384 5.374731 2.729767 1.843703 18 H 2.423320 5.552208 5.907974 3.668562 2.423433 19 H 3.361704 4.992130 5.862752 3.157281 2.448641 11 12 13 14 15 11 O 0.000000 12 C 4.196199 0.000000 13 C 3.846802 1.409823 0.000000 14 C 3.502739 1.502814 2.501725 0.000000 15 H 4.338693 2.194204 3.443365 1.108750 0.000000 16 H 3.373473 2.180878 2.903994 1.106663 1.803742 17 C 2.615317 2.494388 1.481802 2.847308 3.937116 18 H 3.039213 3.432243 2.168462 3.933718 5.009044 19 H 2.665850 2.910817 2.146639 3.016757 4.115301 16 17 18 19 16 H 0.000000 17 C 2.933516 0.000000 18 H 4.026686 1.105044 0.000000 19 H 2.680270 1.110577 1.752729 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): 2.3957972 0.6951167 0.5715310 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 341.0614716728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784261987096E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 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=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-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 0.000086649 0.000064331 0.000138241 2 6 0.000096721 0.000021962 -0.000149691 3 6 0.000004568 0.000005882 0.000211075 4 6 0.000083061 0.000063516 0.000326823 5 1 0.000008100 0.000009073 0.000018491 6 1 0.000012272 0.000007276 -0.000025106 7 1 -0.000004293 -0.000004056 0.000029603 8 1 -0.000006851 0.000002396 0.000050943 9 8 0.000066814 -0.000189966 -0.000424668 10 16 -0.000601053 -0.000001815 0.000201825 11 8 0.000288973 0.000349807 0.000649814 12 6 0.000005781 -0.000031171 -0.000079271 13 6 0.000009106 -0.000038129 -0.000220579 14 6 -0.000049719 -0.000057511 -0.000226780 15 1 -0.000003899 -0.000006018 -0.000021066 16 1 -0.000011972 -0.000001119 -0.000025850 17 6 -0.000005309 -0.000171397 -0.000344841 18 1 0.000008024 0.000021176 -0.000052905 19 1 0.000013026 -0.000044234 -0.000056059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649814 RMS 0.000175427 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031062228 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.37549 # 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 2.977573 -1.067706 -0.193040 2 6 0 1.695651 -1.558109 0.063948 3 6 0 2.158511 1.204475 -0.012830 4 6 0 3.210727 0.311506 -0.230536 5 1 0 3.798925 -1.762128 -0.365835 6 1 0 1.522007 -2.632025 0.093351 7 1 0 2.340652 2.277859 -0.051933 8 1 0 4.211332 0.689189 -0.433467 9 8 0 -1.332034 1.285776 -0.483726 10 16 0 -1.977274 -0.271064 -0.462540 11 8 0 -3.191274 -0.295008 0.352555 12 6 0 0.871479 0.721266 0.249166 13 6 0 0.634026 -0.667784 0.287996 14 6 0 -0.294458 1.651292 0.433351 15 1 0 -0.072812 2.699063 0.146398 16 1 0 -0.689311 1.636422 1.467062 17 6 0 -0.734778 -1.161979 0.567666 18 1 0 -0.851268 -2.244457 0.378025 19 1 0 -0.989362 -1.037293 1.641671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.422013 2.802143 0.000000 4 C 1.399283 2.424384 1.397121 0.000000 5 H 1.089357 2.156408 3.408270 2.159686 0.000000 6 H 2.155873 1.088261 3.890391 3.408966 2.480308 7 H 3.408576 3.891544 1.089430 2.157655 4.306576 8 H 2.160242 3.409754 2.157899 1.088593 2.486687 9 O 4.918953 4.189810 3.523104 4.652955 5.969117 10 S 5.025713 3.927348 4.414089 5.225761 5.966331 11 O 6.240947 5.055765 5.567958 6.457048 7.178538 12 C 2.798500 2.430868 1.399495 2.422829 3.887854 13 C 2.425603 1.403540 2.433085 2.804866 3.411989 14 C 4.300175 3.794371 2.532939 3.810787 5.389427 15 H 4.858870 4.610616 2.690344 4.077271 5.929162 16 H 4.849153 4.226323 3.238325 4.455057 5.920635 17 C 3.790661 2.513491 3.782618 4.286641 4.667554 18 H 4.046095 2.656410 4.594200 4.837675 4.733948 19 H 4.370774 3.157492 4.203808 4.792198 5.242438 6 7 8 9 10 6 H 0.000000 7 H 4.979784 0.000000 8 H 4.305864 2.483724 0.000000 9 O 4.881366 3.828746 5.575603 0.000000 10 S 4.257713 5.030914 6.262729 1.685389 0.000000 11 O 5.267243 6.114365 7.508998 2.579732 1.462446 12 C 3.419360 2.161507 3.409051 2.389827 3.099458 13 C 2.164403 3.421248 3.893456 2.877037 2.745830 14 C 4.664970 2.751707 4.688193 1.432200 2.707387 15 H 5.564779 2.457957 4.767570 1.995013 3.580424 16 H 4.999665 3.449560 5.340932 2.083655 3.003451 17 C 2.734792 4.655605 5.375229 2.730136 1.843597 18 H 2.421504 5.551988 5.907175 3.665556 2.422545 19 H 3.353720 4.994749 5.859535 3.167236 2.447607 11 12 13 14 15 11 O 0.000000 12 C 4.189208 0.000000 13 C 3.843963 1.409734 0.000000 14 C 3.490868 1.502758 2.502264 0.000000 15 H 4.328022 2.194067 3.443157 1.108735 0.000000 16 H 3.351472 2.181020 2.907023 1.106656 1.803727 17 C 2.613864 2.495619 1.481913 2.850687 3.939963 18 H 3.045756 3.432197 2.167972 3.935729 5.009794 19 H 2.657296 2.914503 2.145777 3.028435 4.127501 16 17 18 19 16 H 0.000000 17 C 2.939733 0.000000 18 H 4.034037 1.105121 0.000000 19 H 2.696159 1.110787 1.753030 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): 2.3999777 0.6943222 0.5709790 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 341.0592047659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785138675953E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 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=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-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 0.000074295 0.000058022 0.000127953 2 6 0.000089459 0.000021412 -0.000135005 3 6 -0.000001154 0.000002807 0.000191498 4 6 0.000070826 0.000055878 0.000298368 5 1 0.000006665 0.000008272 0.000017145 6 1 0.000011590 0.000007291 -0.000022687 7 1 -0.000004704 -0.000004402 0.000026859 8 1 -0.000008321 0.000001330 0.000046670 9 8 0.000053395 -0.000173522 -0.000381058 10 16 -0.000547274 0.000000432 0.000200007 11 8 0.000288681 0.000318450 0.000578969 12 6 0.000005743 -0.000028038 -0.000074392 13 6 0.000007355 -0.000034532 -0.000200829 14 6 -0.000044880 -0.000051540 -0.000209363 15 1 -0.000003502 -0.000005649 -0.000019828 16 1 -0.000010511 -0.000000510 -0.000023829 17 6 -0.000007751 -0.000158417 -0.000316357 18 1 0.000007420 0.000023786 -0.000048326 19 1 0.000012668 -0.000041070 -0.000055793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578969 RMS 0.000159948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034717189 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.64476 # 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 2.981218 -1.065625 -0.188255 2 6 0 1.698123 -1.557798 0.059000 3 6 0 2.159106 1.205075 -0.005675 4 6 0 3.213603 0.313903 -0.219136 5 1 0 3.804157 -1.758818 -0.358365 6 1 0 1.525275 -2.631971 0.083538 7 1 0 2.340477 2.278752 -0.040164 8 1 0 4.215271 0.693100 -0.413765 9 8 0 -1.330271 1.281315 -0.494728 10 16 0 -1.983843 -0.271041 -0.461018 11 8 0 -3.186457 -0.285997 0.371429 12 6 0 0.870701 0.719978 0.246461 13 6 0 0.634191 -0.669274 0.280205 14 6 0 -0.296272 1.649639 0.425413 15 1 0 -0.074218 2.696969 0.137218 16 1 0 -0.694525 1.636516 1.457841 17 6 0 -0.734143 -1.167770 0.555127 18 1 0 -0.848495 -2.248555 0.354402 19 1 0 -0.986630 -1.054780 1.631135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.421835 2.801813 0.000000 4 C 1.399305 2.424315 1.397038 0.000000 5 H 1.089350 2.156382 3.408115 2.159702 0.000000 6 H 2.155709 1.088268 3.890068 3.408847 2.480117 7 H 3.408422 3.891216 1.089434 2.157548 4.306458 8 H 2.160291 3.409705 2.157886 1.088583 2.486762 9 O 4.918434 4.187881 3.524307 4.653883 5.968531 10 S 5.035632 3.934849 4.421570 5.235848 5.977036 11 O 6.241897 5.057095 5.562424 6.455185 7.181259 12 C 2.798507 2.430644 1.399600 2.422987 3.887854 13 C 2.425919 1.403694 2.433163 2.805235 3.412266 14 C 4.300138 3.794670 2.532263 3.810361 5.389379 15 H 4.857853 4.609810 2.689591 4.076243 5.928021 16 H 4.849977 4.229085 3.235928 4.453652 5.921574 17 C 3.790376 2.512803 3.783621 4.287135 4.666901 18 H 4.044811 2.655121 4.593787 4.836918 4.732341 19 H 4.365101 3.151592 4.204967 4.789441 5.235018 6 7 8 9 10 6 H 0.000000 7 H 4.979464 0.000000 8 H 4.305751 2.483692 0.000000 9 O 4.878765 3.830914 5.577239 0.000000 10 S 4.264322 5.037688 6.273820 1.684666 0.000000 11 O 5.271327 6.106910 7.507380 2.579171 1.462694 12 C 3.419149 2.161520 3.409219 2.389297 3.103396 13 C 2.164460 3.421243 3.893815 2.874793 2.749928 14 C 4.665522 2.750453 4.687559 1.432297 2.706042 15 H 5.564069 2.457055 4.766423 1.995270 3.579614 16 H 5.003619 3.444956 5.338450 2.083955 2.997187 17 C 2.733358 4.656841 5.375713 2.730491 1.843482 18 H 2.419744 5.551732 5.906365 3.662391 2.421670 19 H 3.345482 4.997530 5.856319 3.177219 2.446586 11 12 13 14 15 11 O 0.000000 12 C 4.181882 0.000000 13 C 3.840908 1.409645 0.000000 14 C 3.478904 1.502704 2.502839 0.000000 15 H 4.317289 2.193923 3.442947 1.108723 0.000000 16 H 3.329576 2.181150 2.910151 1.106655 1.803715 17 C 2.612492 2.496876 1.482031 2.854181 3.942887 18 H 3.052538 3.432124 2.167485 3.937754 5.010477 19 H 2.648986 2.918350 2.144920 3.040434 4.140037 16 17 18 19 16 H 0.000000 17 C 2.946266 0.000000 18 H 4.041665 1.105198 0.000000 19 H 2.712643 1.110995 1.753347 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): 2.4038638 0.6935772 0.5704688 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 341.0581953969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785933169980E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 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=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-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 0.000062605 0.000051671 0.000118021 2 6 0.000082482 0.000020837 -0.000120271 3 6 -0.000006067 -0.000000115 0.000171703 4 6 0.000059496 0.000048562 0.000269947 5 1 0.000005263 0.000007487 0.000015869 6 1 0.000010907 0.000007252 -0.000020255 7 1 -0.000005023 -0.000004689 0.000024084 8 1 -0.000009681 0.000000320 0.000042398 9 8 0.000040772 -0.000156697 -0.000338222 10 16 -0.000495241 0.000002738 0.000197245 11 8 0.000285488 0.000286337 0.000509346 12 6 0.000006164 -0.000024899 -0.000069589 13 6 0.000005792 -0.000031084 -0.000181324 14 6 -0.000039859 -0.000045749 -0.000191489 15 1 -0.000003104 -0.000005288 -0.000018475 16 1 -0.000009071 0.000000012 -0.000021759 17 6 -0.000010092 -0.000145398 -0.000287899 18 1 0.000006833 0.000026542 -0.000043649 19 1 0.000012335 -0.000037837 -0.000055681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509346 RMS 0.000144719 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039199601 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.91403 # 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 2.984779 -1.063579 -0.183362 2 6 0 1.700572 -1.557486 0.054137 3 6 0 2.159572 1.205628 0.001415 4 6 0 3.216332 0.316242 -0.207708 5 1 0 3.809302 -1.755550 -0.350708 6 1 0 1.528562 -2.631901 0.073870 7 1 0 2.340136 2.279581 -0.028510 8 1 0 4.219005 0.696927 -0.394024 9 8 0 -1.328702 1.276902 -0.505558 10 16 0 -1.990324 -0.270973 -0.459419 11 8 0 -3.181240 -0.277015 0.390215 12 6 0 0.869851 0.718680 0.243662 13 6 0 0.634327 -0.670761 0.272385 14 6 0 -0.298079 1.648048 0.417372 15 1 0 -0.075577 2.694882 0.127757 16 1 0 -0.699565 1.636850 1.448575 17 6 0 -0.733523 -1.173607 0.542411 18 1 0 -0.845727 -2.252520 0.330315 19 1 0 -0.983888 -1.072609 1.620320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.421655 2.801475 0.000000 4 C 1.399326 2.424241 1.396955 0.000000 5 H 1.089342 2.156356 3.407958 2.159718 0.000000 6 H 2.155544 1.088276 3.889737 3.408724 2.479926 7 H 3.408264 3.890882 1.089438 2.157437 4.306338 8 H 2.160341 3.409653 2.157873 1.088572 2.486840 9 O 4.918108 4.186110 3.525643 4.654989 5.968151 10 S 5.045403 3.942280 4.428810 5.245708 5.987608 11 O 6.242393 5.058127 5.556408 6.452782 7.183503 12 C 2.798521 2.430422 1.399708 2.423152 3.887861 13 C 2.426239 1.403849 2.433235 2.805603 3.412547 14 C 4.300112 3.794996 2.531561 3.809923 5.389342 15 H 4.856810 4.608987 2.688815 4.075185 5.926850 16 H 4.850766 4.231892 3.233402 4.452138 5.922473 17 C 3.790070 2.512090 3.784631 4.287620 4.666217 18 H 4.043541 2.653863 4.593341 4.836148 4.730757 19 H 4.359320 3.145531 4.206252 4.786694 5.227430 6 7 8 9 10 6 H 0.000000 7 H 4.979136 0.000000 8 H 4.305636 2.483656 0.000000 9 O 4.876314 3.833186 5.579056 0.000000 10 S 4.270941 5.044195 6.284654 1.683980 0.000000 11 O 5.275206 6.098944 7.505147 2.578559 1.462941 12 C 3.418937 2.161534 3.409392 2.388845 3.107144 13 C 2.164518 3.421234 3.894173 2.872642 2.753936 14 C 4.666110 2.749149 4.686901 1.432388 2.704644 15 H 5.563343 2.456128 4.765240 1.995514 3.578733 16 H 5.007655 3.440156 5.335819 2.084230 2.991035 17 C 2.731883 4.658094 5.376183 2.730836 1.843355 18 H 2.418045 5.551434 5.905541 3.659066 2.420807 19 H 3.336961 5.000496 5.853113 3.187233 2.445577 11 12 13 14 15 11 O 0.000000 12 C 4.174234 0.000000 13 C 3.837639 1.409554 0.000000 14 C 3.466876 1.502651 2.503453 0.000000 15 H 4.306530 2.193773 3.442736 1.108713 0.000000 16 H 3.307827 2.181266 2.913376 1.106661 1.803705 17 C 2.611199 2.498162 1.482155 2.857794 3.945888 18 H 3.059547 3.432018 2.166998 3.939788 5.011082 19 H 2.640925 2.922371 2.144069 3.052769 4.152922 16 17 18 19 16 H 0.000000 17 C 2.953126 0.000000 18 H 4.049577 1.105273 0.000000 19 H 2.729745 1.111202 1.753679 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): 2.4074491 0.6928797 0.5699979 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 341.0582580905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786646360830E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 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=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-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 0.000051504 0.000045354 0.000108174 2 6 0.000075710 0.000020253 -0.000105695 3 6 -0.000010197 -0.000002841 0.000151989 4 6 0.000049030 0.000041615 0.000241646 5 1 0.000003890 0.000006720 0.000014620 6 1 0.000010217 0.000007171 -0.000017842 7 1 -0.000005252 -0.000004916 0.000021318 8 1 -0.000010928 -0.000000629 0.000038141 9 8 0.000029206 -0.000139804 -0.000296561 10 16 -0.000444909 0.000004824 0.000193594 11 8 0.000279559 0.000253912 0.000441112 12 6 0.000006994 -0.000021737 -0.000064673 13 6 0.000004397 -0.000027790 -0.000162007 14 6 -0.000034771 -0.000040177 -0.000173242 15 1 -0.000002715 -0.000004943 -0.000017012 16 1 -0.000007677 0.000000441 -0.000019670 17 6 -0.000012345 -0.000132367 -0.000259346 18 1 0.000006263 0.000029434 -0.000038841 19 1 0.000012023 -0.000034518 -0.000055706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444909 RMS 0.000129806 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 = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044781035 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.18330 # 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 2.988261 -1.061572 -0.178343 2 6 0 1.703002 -1.557177 0.049374 3 6 0 2.159910 1.206132 0.008424 4 6 0 3.218917 0.318518 -0.196257 5 1 0 3.814363 -1.752332 -0.342830 6 1 0 1.531870 -2.631817 0.064376 7 1 0 2.339633 2.280346 -0.017001 8 1 0 4.222535 0.700664 -0.374252 9 8 0 -1.327336 1.272552 -0.516203 10 16 0 -1.996722 -0.270856 -0.457742 11 8 0 -3.175627 -0.268089 0.408911 12 6 0 0.868932 0.717373 0.240758 13 6 0 0.634437 -0.672242 0.264532 14 6 0 -0.299871 1.646525 0.409232 15 1 0 -0.076881 2.692804 0.118021 16 1 0 -0.704415 1.637426 1.439274 17 6 0 -0.732920 -1.179485 0.529500 18 1 0 -0.842964 -2.256338 0.305728 19 1 0 -0.981138 -1.090799 1.609200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.421472 2.801128 0.000000 4 C 1.399347 2.424163 1.396871 0.000000 5 H 1.089335 2.156329 3.407800 2.159736 0.000000 6 H 2.155378 1.088284 3.889398 3.408597 2.479735 7 H 3.408103 3.890539 1.089442 2.157323 4.306215 8 H 2.160390 3.409597 2.157860 1.088561 2.486921 9 O 4.917993 4.184518 3.527113 4.656282 5.968002 10 S 5.055031 3.949651 4.435808 5.255342 5.998056 11 O 6.242435 5.058857 5.549925 6.449847 7.185266 12 C 2.798543 2.430202 1.399817 2.423323 3.887876 13 C 2.426562 1.404007 2.433300 2.805971 3.412831 14 C 4.300098 3.795353 2.530833 3.809474 5.389318 15 H 4.855745 4.608148 2.688018 4.074100 5.925656 16 H 4.851508 4.234734 3.230744 4.450507 5.923319 17 C 3.789740 2.511352 3.785651 4.288094 4.665501 18 H 4.042285 2.652637 4.592857 4.835364 4.729201 19 H 4.353423 3.139295 4.207678 4.783964 5.219663 6 7 8 9 10 6 H 0.000000 7 H 4.978801 0.000000 8 H 4.305519 2.483615 0.000000 9 O 4.874036 3.835559 5.581063 0.000000 10 S 4.277582 5.050432 6.295234 1.683331 0.000000 11 O 5.278868 6.090486 7.502308 2.577904 1.463186 12 C 3.418724 2.161547 3.409570 2.388474 3.110703 13 C 2.164575 3.421218 3.894529 2.870596 2.757859 14 C 4.666735 2.747797 4.686220 1.432470 2.703201 15 H 5.562602 2.455177 4.764025 1.995743 3.577788 16 H 5.011762 3.435158 5.333032 2.084480 2.985008 17 C 2.730363 4.659365 5.376640 2.731174 1.843217 18 H 2.416417 5.551088 5.904702 3.655577 2.419955 19 H 3.328127 5.003666 5.849926 3.197282 2.444579 11 12 13 14 15 11 O 0.000000 12 C 4.166278 0.000000 13 C 3.834158 1.409462 0.000000 14 C 3.454811 1.502600 2.504106 0.000000 15 H 4.295780 2.193616 3.442523 1.108705 0.000000 16 H 3.286263 2.181366 2.916695 1.106673 1.803699 17 C 2.609982 2.499475 1.482285 2.861526 3.948965 18 H 3.066773 3.431875 2.166511 3.941827 5.011598 19 H 2.633121 2.926581 2.143223 3.065450 4.166166 16 17 18 19 16 H 0.000000 17 C 2.960320 0.000000 18 H 4.057773 1.105348 0.000000 19 H 2.747483 1.111408 1.754028 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): 2.4107272 0.6922287 0.5695644 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 341.0592449171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787279378254E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 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=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-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 0.000040934 0.000039132 0.000098228 2 6 0.000069117 0.000019668 -0.000091466 3 6 -0.000013555 -0.000005333 0.000132599 4 6 0.000039391 0.000035088 0.000213568 5 1 0.000002545 0.000005978 0.000013361 6 1 0.000009519 0.000007050 -0.000015485 7 1 -0.000005393 -0.000005088 0.000018595 8 1 -0.000012056 -0.000001513 0.000033913 9 8 0.000018880 -0.000123112 -0.000256399 10 16 -0.000396251 0.000006475 0.000189083 11 8 0.000271037 0.000221592 0.000374454 12 6 0.000008169 -0.000018579 -0.000059503 13 6 0.000003132 -0.000024627 -0.000142853 14 6 -0.000029708 -0.000034873 -0.000154715 15 1 -0.000002347 -0.000004617 -0.000015451 16 1 -0.000006351 0.000000778 -0.000017588 17 6 -0.000014504 -0.000119363 -0.000230610 18 1 0.000005710 0.000032444 -0.000033883 19 1 0.000011731 -0.000031101 -0.000055850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396251 RMS 0.000115275 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051845910 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.45257 # 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 2.991662 -1.059609 -0.173185 2 6 0 1.705411 -1.556872 0.044727 3 6 0 2.160124 1.206585 0.015336 4 6 0 3.221359 0.320729 -0.184788 5 1 0 3.819341 -1.749170 -0.334703 6 1 0 1.535198 -2.631722 0.055084 7 1 0 2.338972 2.281047 -0.005663 8 1 0 4.225860 0.704306 -0.354463 9 8 0 -1.326177 1.268279 -0.526653 10 16 0 -2.003036 -0.270683 -0.455988 11 8 0 -3.169620 -0.259242 0.427513 12 6 0 0.867948 0.716058 0.237743 13 6 0 0.634520 -0.673715 0.256645 14 6 0 -0.301643 1.645072 0.400999 15 1 0 -0.078123 2.690738 0.108016 16 1 0 -0.709058 1.638246 1.429947 17 6 0 -0.732332 -1.185402 0.516382 18 1 0 -0.840205 -2.259989 0.280614 19 1 0 -0.978382 -1.109361 1.597751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.421287 2.800772 0.000000 4 C 1.399367 2.424080 1.396786 0.000000 5 H 1.089327 2.156303 3.407641 2.159755 0.000000 6 H 2.155211 1.088293 3.889050 3.408467 2.479544 7 H 3.407939 3.890188 1.089447 2.157206 4.306090 8 H 2.160440 3.409536 2.157846 1.088550 2.487005 9 O 4.918103 4.183119 3.528719 4.657769 5.968098 10 S 5.064523 3.956965 4.442563 5.264753 6.008386 11 O 6.242021 5.059279 5.542988 6.446386 7.186545 12 C 2.798575 2.429982 1.399929 2.423502 3.887900 13 C 2.426889 1.404167 2.433358 2.806336 3.413119 14 C 4.300099 3.795740 2.530080 3.809013 5.389308 15 H 4.854664 4.607298 2.687201 4.072991 5.924442 16 H 4.852194 4.237603 3.227950 4.448753 5.924101 17 C 3.789388 2.510586 3.786681 4.288560 4.664751 18 H 4.041046 2.651449 4.592329 4.834564 4.727676 19 H 4.347406 3.132874 4.209260 4.781258 5.211706 6 7 8 9 10 6 H 0.000000 7 H 4.978457 0.000000 8 H 4.305400 2.483570 0.000000 9 O 4.871949 3.838026 5.583263 0.000000 10 S 4.284249 5.056397 6.305557 1.682717 0.000000 11 O 5.282298 6.081554 7.498869 2.577215 1.463429 12 C 3.418511 2.161561 3.409753 2.388186 3.114076 13 C 2.164633 3.421196 3.894884 2.868664 2.761699 14 C 4.667398 2.746395 4.685515 1.432543 2.701718 15 H 5.561851 2.454204 4.762779 1.995955 3.576788 16 H 5.015930 3.429965 5.330082 2.084705 2.979117 17 C 2.728795 4.660655 5.377084 2.731506 1.843068 18 H 2.414868 5.550688 5.903845 3.651921 2.419111 19 H 3.318959 5.007059 5.846765 3.207370 2.443591 11 12 13 14 15 11 O 0.000000 12 C 4.158026 0.000000 13 C 3.830465 1.409367 0.000000 14 C 3.442732 1.502552 2.504798 0.000000 15 H 4.285069 2.193454 3.442310 1.108701 0.000000 16 H 3.264919 2.181451 2.920103 1.106692 1.803696 17 C 2.608840 2.500817 1.482421 2.865378 3.952116 18 H 3.074206 3.431688 2.166023 3.943862 5.012012 19 H 2.625582 2.930991 2.142383 3.078488 4.179776 16 17 18 19 16 H 0.000000 17 C 2.967850 0.000000 18 H 4.066252 1.105423 0.000000 19 H 2.765870 1.111612 1.754391 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): 2.4136916 0.6916234 0.5691670 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 341.0610419000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787833594658E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 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=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-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 0.000030891 0.000033076 0.000088043 2 6 0.000062662 0.000019097 -0.000077749 3 6 -0.000016191 -0.000007569 0.000113751 4 6 0.000030563 0.000028996 0.000185824 5 1 0.000001230 0.000005270 0.000012069 6 1 0.000008809 0.000006897 -0.000013210 7 1 -0.000005450 -0.000005206 0.000015949 8 1 -0.000013065 -0.000002326 0.000029732 9 8 0.000009919 -0.000106855 -0.000217974 10 16 -0.000349292 0.000007532 0.000183753 11 8 0.000260095 0.000189761 0.000309555 12 6 0.000009645 -0.000015421 -0.000054004 13 6 0.000001983 -0.000021620 -0.000123874 14 6 -0.000024754 -0.000029871 -0.000136017 15 1 -0.000002006 -0.000004314 -0.000013803 16 1 -0.000005108 0.000001021 -0.000015538 17 6 -0.000016563 -0.000106446 -0.000201651 18 1 0.000005175 0.000035556 -0.000028762 19 1 0.000011456 -0.000027578 -0.000056096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349292 RMS 0.000101208 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060971599 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.72184 # 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 2.994983 -1.057694 -0.167876 2 6 0 1.707799 -1.556573 0.040208 3 6 0 2.160217 1.206989 0.022140 4 6 0 3.223659 0.322872 -0.173307 5 1 0 3.824232 -1.746071 -0.326307 6 1 0 1.538541 -2.631616 0.046018 7 1 0 2.338156 2.281683 0.005481 8 1 0 4.228981 0.707850 -0.334670 9 8 0 -1.325229 1.264095 -0.536902 10 16 0 -2.009266 -0.270452 -0.454156 11 8 0 -3.163223 -0.250496 0.446019 12 6 0 0.866900 0.714738 0.234613 13 6 0 0.634577 -0.675179 0.248726 14 6 0 -0.303391 1.643694 0.392675 15 1 0 -0.079295 2.688689 0.097749 16 1 0 -0.713487 1.639311 1.420599 17 6 0 -0.731760 -1.191352 0.503043 18 1 0 -0.837451 -2.263456 0.254952 19 1 0 -0.975624 -1.128305 1.585950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396073 0.000000 3 C 2.421101 2.800407 0.000000 4 C 1.399388 2.423991 1.396700 0.000000 5 H 1.089320 2.156277 3.407481 2.159774 0.000000 6 H 2.155042 1.088302 3.888694 3.408332 2.479354 7 H 3.407773 3.889828 1.089453 2.157086 4.305962 8 H 2.160490 3.409472 2.157832 1.088539 2.487091 9 O 4.918447 4.181924 3.530457 4.659451 5.968450 10 S 5.073876 3.964225 4.449076 5.273937 6.018596 11 O 6.241149 5.059385 5.535608 6.442405 7.187333 12 C 2.798615 2.429765 1.400044 2.423689 3.887933 13 C 2.427219 1.404329 2.433408 2.806700 3.413410 14 C 4.300114 3.796159 2.529302 3.808541 5.389314 15 H 4.853569 4.606438 2.686367 4.071862 5.923213 16 H 4.852817 4.240493 3.225021 4.446871 5.924811 17 C 3.789012 2.509791 3.787722 4.289017 4.663968 18 H 4.039826 2.650301 4.591754 4.833747 4.726186 19 H 4.341268 3.126258 4.211009 4.778585 5.203554 6 7 8 9 10 6 H 0.000000 7 H 4.978106 0.000000 8 H 4.305279 2.483520 0.000000 9 O 4.870066 3.840581 5.585656 0.000000 10 S 4.290945 5.062089 6.315622 1.682138 0.000000 11 O 5.285482 6.072164 7.494837 2.576498 1.463670 12 C 3.418297 2.161576 3.409943 2.387983 3.117264 13 C 2.164691 3.421167 3.895235 2.866852 2.765458 14 C 4.668100 2.744944 4.684787 1.432607 2.700202 15 H 5.561090 2.453210 4.761507 1.996148 3.575739 16 H 5.020152 3.424577 5.326967 2.084905 2.973372 17 C 2.727178 4.661966 5.377517 2.731834 1.842908 18 H 2.413407 5.550226 5.902969 3.648092 2.418274 19 H 3.309435 5.010692 5.843642 3.217500 2.442613 11 12 13 14 15 11 O 0.000000 12 C 4.149490 0.000000 13 C 3.826561 1.409270 0.000000 14 C 3.430662 1.502506 2.505529 0.000000 15 H 4.274426 2.193286 3.442095 1.108700 0.000000 16 H 3.243823 2.181518 2.923598 1.106718 1.803698 17 C 2.607772 2.502189 1.482562 2.869350 3.955338 18 H 3.081839 3.431453 2.165532 3.945885 5.012311 19 H 2.618317 2.935611 2.141550 3.091889 4.193756 16 17 18 19 16 H 0.000000 17 C 2.975718 0.000000 18 H 4.075008 1.105498 0.000000 19 H 2.784915 1.111815 1.754770 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): 2.4163362 0.6910634 0.5688047 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 341.0635657117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788310621127E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 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=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-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 0.000021379 0.000027253 0.000077535 2 6 0.000056335 0.000018547 -0.000064686 3 6 -0.000018147 -0.000009531 0.000095620 4 6 0.000022536 0.000023356 0.000158532 5 1 -0.000000047 0.000004598 0.000010728 6 1 0.000008091 0.000006719 -0.000011037 7 1 -0.000005430 -0.000005276 0.000013408 8 1 -0.000013951 -0.000003068 0.000025617 9 8 0.000002389 -0.000091223 -0.000181471 10 16 -0.000304081 0.000007890 0.000177652 11 8 0.000246904 0.000158757 0.000246597 12 6 0.000011372 -0.000012279 -0.000048140 13 6 0.000000936 -0.000018781 -0.000105116 14 6 -0.000019974 -0.000025210 -0.000117254 15 1 -0.000001698 -0.000004040 -0.000012081 16 1 -0.000003955 0.000001172 -0.000013538 17 6 -0.000018521 -0.000093684 -0.000172470 18 1 0.000004661 0.000038746 -0.000023468 19 1 0.000011201 -0.000023944 -0.000056427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304081 RMS 0.000087702 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073050325 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 13.99111 # 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 2.998219 -1.055830 -0.162410 2 6 0 1.710163 -1.556280 0.035830 3 6 0 2.160190 1.207343 0.028827 4 6 0 3.225814 0.324946 -0.161823 5 1 0 3.829031 -1.743042 -0.317631 6 1 0 1.541895 -2.631504 0.037198 7 1 0 2.337191 2.282256 0.016417 8 1 0 4.231897 0.711292 -0.314888 9 8 0 -1.324493 1.260009 -0.546947 10 16 0 -2.015413 -0.270161 -0.452244 11 8 0 -3.156440 -0.241872 0.464424 12 6 0 0.865793 0.713414 0.231367 13 6 0 0.634609 -0.676631 0.240778 14 6 0 -0.305110 1.642393 0.384267 15 1 0 -0.080393 2.686659 0.087228 16 1 0 -0.717695 1.640623 1.411237 17 6 0 -0.731205 -1.197330 0.489478 18 1 0 -0.834701 -2.266717 0.228725 19 1 0 -0.972866 -1.147636 1.573778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.420912 2.800033 0.000000 4 C 1.399407 2.423896 1.396613 0.000000 5 H 1.089312 2.156250 3.407320 2.159796 0.000000 6 H 2.154872 1.088312 3.888329 3.408194 2.479165 7 H 3.407603 3.889460 1.089459 2.156962 4.305833 8 H 2.160540 3.409403 2.157817 1.088528 2.487180 9 O 4.919026 4.180939 3.532324 4.661326 5.969062 10 S 5.083088 3.971428 4.455347 5.282893 6.028683 11 O 6.239814 5.059169 5.527796 6.437906 7.187623 12 C 2.798665 2.429549 1.400162 2.423883 3.887975 13 C 2.427552 1.404494 2.433450 2.807061 3.413706 14 C 4.300145 3.796610 2.528500 3.808059 5.389337 15 H 4.852463 4.605569 2.685517 4.070716 5.921972 16 H 4.853374 4.243398 3.221958 4.444861 5.925444 17 C 3.788613 2.508968 3.788775 4.289466 4.663151 18 H 4.038628 2.649201 4.591125 4.832911 4.724737 19 H 4.335008 3.119442 4.212937 4.775952 5.195204 6 7 8 9 10 6 H 0.000000 7 H 4.977747 0.000000 8 H 4.305155 2.483466 0.000000 9 O 4.868395 3.843215 5.588239 0.000000 10 S 4.297666 5.067508 6.325425 1.681593 0.000000 11 O 5.288403 6.062336 7.490218 2.575761 1.463907 12 C 3.418083 2.161592 3.410140 2.387864 3.120271 13 C 2.164750 3.421131 3.895584 2.865164 2.769136 14 C 4.668841 2.743445 4.684036 1.432662 2.698657 15 H 5.560322 2.452197 4.760212 1.996320 3.574649 16 H 5.024420 3.418997 5.323685 2.085080 2.967782 17 C 2.725508 4.663299 5.377938 2.732156 1.842735 18 H 2.412045 5.549697 5.902073 3.644085 2.417445 19 H 3.299540 5.014579 5.840567 3.227672 2.441645 11 12 13 14 15 11 O 0.000000 12 C 4.140682 0.000000 13 C 3.822445 1.409170 0.000000 14 C 3.418620 1.502463 2.506299 0.000000 15 H 4.263876 2.193112 3.441878 1.108702 0.000000 16 H 3.222999 2.181569 2.927177 1.106751 1.803703 17 C 2.606778 2.503591 1.482709 2.873439 3.958627 18 H 3.089664 3.431162 2.165039 3.947886 5.012478 19 H 2.611335 2.940449 2.140726 3.105656 4.208106 16 17 18 19 16 H 0.000000 17 C 2.983924 0.000000 18 H 4.084034 1.105574 0.000000 19 H 2.804625 1.112014 1.755164 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): 2.4186554 0.6905486 0.5684770 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 341.0667594915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels-Alder(1)\Exo TS\Ex3_Exo_IRC_aps315.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788712300755E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 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=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-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 0.000012411 0.000021709 0.000066684 2 6 0.000050154 0.000018024 -0.000052392 3 6 -0.000019463 -0.000011217 0.000078335 4 6 0.000015304 0.000018179 0.000131802 5 1 -0.000001282 0.000003969 0.000009321 6 1 0.000007366 0.000006519 -0.000008993 7 1 -0.000005341 -0.000005303 0.000010978 8 1 -0.000014713 -0.000003737 0.000021610 9 8 -0.000003715 -0.000076407 -0.000147005 10 16 -0.000260621 0.000007530 0.000170818 11 8 0.000231627 0.000128873 0.000185787 12 6 0.000013296 -0.000009177 -0.000041907 13 6 -0.000000021 -0.000016122 -0.000086622 14 6 -0.000015426 -0.000020926 -0.000098552 15 1 -0.000001428 -0.000003795 -0.000010297 16 1 -0.000002897 0.000001227 -0.000011603 17 6 -0.000020386 -0.000081137 -0.000143132 18 1 0.000004165 0.000041991 -0.000018003 19 1 0.000010969 -0.000020200 -0.000056829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260621 RMS 0.000074877 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089545826 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 14.26038 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001354 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00020 0.26919 3 -0.00092 0.53832 4 -0.00238 0.80751 5 -0.00479 1.07673 6 -0.00830 1.34596 7 -0.01287 1.61520 8 -0.01835 1.88445 9 -0.02447 2.15370 10 -0.03091 2.42295 11 -0.03735 2.69218 12 -0.04347 2.96139 13 -0.04899 3.23052 14 -0.05368 3.49943 15 -0.05742 3.76790 16 -0.06031 4.03596 17 -0.06253 4.30413 18 -0.06426 4.57235 19 -0.06563 4.84060 20 -0.06674 5.10916 21 -0.06767 5.37797 22 -0.06845 5.64689 23 -0.06911 5.91579 24 -0.06967 6.18465 25 -0.07015 6.45346 26 -0.07056 6.72229 27 -0.07092 6.99121 28 -0.07125 7.26021 29 -0.07156 7.52930 30 -0.07183 7.79843 31 -0.07210 8.06760 32 -0.07234 8.33679 33 -0.07257 8.60598 34 -0.07278 8.87519 35 -0.07299 9.14441 36 -0.07318 9.41363 37 -0.07336 9.68287 38 -0.07353 9.95211 39 -0.07370 10.22136 40 -0.07385 10.49062 41 -0.07400 10.75988 42 -0.07414 11.02915 43 -0.07426 11.29841 44 -0.07439 11.56768 45 -0.07450 11.83695 46 -0.07460 12.10622 47 -0.07470 12.37549 48 -0.07479 12.64476 49 -0.07487 12.91403 50 -0.07494 13.18330 51 -0.07500 13.45257 52 -0.07506 13.72184 53 -0.07510 13.99111 54 -0.07514 14.26038 -------------------------------------------------------------------------- Total number of points: 53 Total number of gradient calculations: 54 Total number of Hessian calculations: 54 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998219 -1.055830 -0.162410 2 6 0 1.710163 -1.556280 0.035830 3 6 0 2.160190 1.207343 0.028827 4 6 0 3.225814 0.324946 -0.161823 5 1 0 3.829031 -1.743042 -0.317631 6 1 0 1.541895 -2.631504 0.037198 7 1 0 2.337191 2.282256 0.016417 8 1 0 4.231897 0.711292 -0.314888 9 8 0 -1.324493 1.260009 -0.546947 10 16 0 -2.015413 -0.270161 -0.452244 11 8 0 -3.156440 -0.241872 0.464424 12 6 0 0.865793 0.713414 0.231367 13 6 0 0.634609 -0.676631 0.240778 14 6 0 -0.305110 1.642393 0.384267 15 1 0 -0.080393 2.686659 0.087228 16 1 0 -0.717695 1.640623 1.411237 17 6 0 -0.731205 -1.197330 0.489478 18 1 0 -0.834701 -2.266717 0.228725 19 1 0 -0.972866 -1.147636 1.573778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.420912 2.800033 0.000000 4 C 1.399407 2.423896 1.396613 0.000000 5 H 1.089312 2.156250 3.407320 2.159796 0.000000 6 H 2.154872 1.088312 3.888329 3.408194 2.479165 7 H 3.407603 3.889460 1.089459 2.156962 4.305833 8 H 2.160540 3.409403 2.157817 1.088528 2.487180 9 O 4.919026 4.180939 3.532324 4.661326 5.969062 10 S 5.083088 3.971428 4.455347 5.282893 6.028683 11 O 6.239814 5.059169 5.527796 6.437906 7.187623 12 C 2.798665 2.429549 1.400162 2.423883 3.887975 13 C 2.427552 1.404494 2.433450 2.807061 3.413706 14 C 4.300145 3.796610 2.528500 3.808059 5.389337 15 H 4.852463 4.605569 2.685517 4.070716 5.921972 16 H 4.853374 4.243398 3.221958 4.444861 5.925444 17 C 3.788613 2.508968 3.788775 4.289466 4.663151 18 H 4.038628 2.649201 4.591125 4.832911 4.724737 19 H 4.335008 3.119442 4.212937 4.775952 5.195204 6 7 8 9 10 6 H 0.000000 7 H 4.977747 0.000000 8 H 4.305155 2.483466 0.000000 9 O 4.868395 3.843215 5.588239 0.000000 10 S 4.297666 5.067508 6.325425 1.681593 0.000000 11 O 5.288403 6.062336 7.490218 2.575761 1.463907 12 C 3.418083 2.161592 3.410140 2.387864 3.120271 13 C 2.164750 3.421131 3.895584 2.865164 2.769136 14 C 4.668841 2.743445 4.684036 1.432662 2.698657 15 H 5.560322 2.452197 4.760212 1.996320 3.574649 16 H 5.024420 3.418997 5.323685 2.085080 2.967782 17 C 2.725508 4.663299 5.377938 2.732156 1.842735 18 H 2.412045 5.549697 5.902073 3.644085 2.417445 19 H 3.299540 5.014579 5.840567 3.227672 2.441645 11 12 13 14 15 11 O 0.000000 12 C 4.140682 0.000000 13 C 3.822445 1.409170 0.000000 14 C 3.418620 1.502463 2.506299 0.000000 15 H 4.263876 2.193112 3.441878 1.108702 0.000000 16 H 3.222999 2.181569 2.927177 1.106751 1.803703 17 C 2.606778 2.503591 1.482709 2.873439 3.958627 18 H 3.089664 3.431162 2.165039 3.947886 5.012478 19 H 2.611335 2.940449 2.140726 3.105656 4.208106 16 17 18 19 16 H 0.000000 17 C 2.983924 0.000000 18 H 4.084034 1.105574 0.000000 19 H 2.804625 1.112014 1.755164 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): 2.4186554 0.6905486 0.5684770 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00222 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11278 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.03083 0.30217 -0.22923 -0.15383 0.35748 2 1PX -0.01737 -0.09431 0.04622 -0.06416 -0.04712 3 1PY 0.00841 0.07322 -0.04411 -0.11119 -0.02611 4 1PZ 0.00293 0.01751 -0.00911 0.00794 0.00683 5 2 C 1S 0.06073 0.31983 -0.18967 0.18542 0.29811 6 1PX -0.02466 0.00466 -0.04358 -0.16766 0.10222 7 1PY 0.02584 0.12445 -0.04972 0.00395 0.00083 8 1PZ 0.00383 0.00282 0.00424 0.02923 -0.01819 9 3 C 1S 0.04815 0.32923 -0.11855 -0.29846 -0.26227 10 1PX -0.02384 -0.04086 -0.06018 -0.06627 0.14617 11 1PY -0.01831 -0.11655 0.06892 0.03518 -0.03610 12 1PZ 0.00207 0.00357 0.00686 0.01322 -0.02762 13 4 C 1S 0.02881 0.30162 -0.21277 -0.33313 0.10967 14 1PX -0.01766 -0.11454 0.04880 0.04825 0.04807 15 1PY -0.00432 -0.03870 0.04145 -0.02003 -0.15582 16 1PZ 0.00245 0.01721 -0.00751 -0.00752 -0.01235 17 5 H 1S 0.00656 0.08521 -0.07514 -0.05973 0.15280 18 6 H 1S 0.02073 0.09267 -0.06097 0.09866 0.12771 19 7 H 1S 0.01416 0.09823 -0.02469 -0.12507 -0.12708 20 8 H 1S 0.00589 0.08462 -0.06890 -0.13344 0.04510 21 9 O 1S 0.31774 0.08618 0.59061 -0.22820 0.42037 22 1PX -0.00185 0.07739 0.14042 -0.01636 -0.07706 23 1PY -0.12055 0.02032 -0.01122 -0.02667 -0.08516 24 1PZ 0.09187 0.03501 0.13939 -0.03792 -0.01129 25 10 S 1S 0.57437 -0.15512 -0.07982 0.02131 0.06550 26 1PX -0.06778 0.12527 0.19373 0.13575 0.07812 27 1PY 0.06998 0.00223 0.11976 -0.10480 0.11898 28 1PZ 0.22921 -0.07450 -0.08510 0.00669 -0.05033 29 1D 0 -0.00931 -0.00273 -0.01268 -0.00170 -0.01380 30 1D+1 -0.04579 0.02904 0.03551 0.02836 0.00880 31 1D-1 -0.00612 0.00177 0.00319 -0.00822 -0.00301 32 1D+2 0.02883 -0.01386 -0.02799 -0.00232 -0.02423 33 1D-2 0.00627 0.00057 0.01604 -0.01597 0.01594 34 11 O 1S 0.47279 -0.25355 -0.32825 -0.18033 -0.13635 35 1PX 0.22971 -0.09056 -0.09146 -0.02325 -0.01779 36 1PY 0.00331 0.00325 0.02220 -0.01950 0.02176 37 1PZ -0.15023 0.07442 0.08308 0.04300 0.01409 38 12 C 1S 0.13836 0.38674 0.06259 -0.00690 -0.39686 39 1PX -0.04660 0.05871 -0.14958 -0.11664 0.00008 40 1PY -0.02645 -0.06623 0.07162 -0.16305 -0.10424 41 1PZ -0.00126 -0.01547 0.00450 0.02397 -0.01488 42 13 C 1S 0.16180 0.36636 -0.05406 0.40521 -0.03683 43 1PX -0.04760 0.09596 -0.09323 -0.10713 0.06891 44 1PY 0.02417 0.05704 0.05538 -0.10273 -0.17203 45 1PZ 0.00141 -0.01475 0.00954 0.02034 -0.02316 46 14 C 1S 0.15807 0.18677 0.35684 -0.09999 -0.26153 47 1PX -0.04587 0.04497 -0.11265 0.03329 -0.18873 48 1PY -0.07023 -0.05382 -0.06270 -0.03247 0.00745 49 1PZ -0.03589 -0.02637 -0.10537 0.04686 -0.06637 50 15 H 1S 0.04244 0.07005 0.12982 -0.06351 -0.12511 51 16 H 1S 0.06925 0.06544 0.13100 -0.02712 -0.11041 52 17 C 1S 0.23487 0.08871 -0.00196 0.43909 -0.02210 53 1PX -0.04593 0.10118 0.01378 0.11261 -0.00121 54 1PY 0.07173 0.02126 0.03085 0.00935 -0.02649 55 1PZ -0.03330 -0.00534 -0.00202 -0.01549 -0.01503 56 18 H 1S 0.08055 0.03124 -0.01728 0.19317 0.00580 57 19 H 1S 0.09896 0.02961 -0.00319 0.17469 -0.01940 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71688 1 1 C 1S 0.17380 0.28159 0.23897 -0.00887 -0.21957 2 1PX -0.11267 0.14991 0.04674 -0.16731 -0.07836 3 1PY -0.16192 0.06685 -0.05829 -0.23447 0.12277 4 1PZ 0.01463 -0.02220 -0.01075 0.01994 0.01429 5 2 C 1S 0.32158 -0.12992 -0.10622 0.29633 0.15558 6 1PX 0.07376 0.14013 0.21371 0.09787 -0.21820 7 1PY -0.00376 -0.06365 0.04068 -0.18417 0.01719 8 1PZ -0.01062 -0.02293 -0.04044 -0.02448 0.02925 9 3 C 1S -0.28278 -0.14751 -0.15913 0.29611 -0.08838 10 1PX -0.13652 0.12785 -0.20196 -0.06986 0.25560 11 1PY 0.03053 0.01941 -0.04055 0.17755 -0.02234 12 1PZ 0.02260 -0.01906 0.03534 0.01499 -0.03376 13 4 C 1S -0.28152 0.25238 -0.13756 -0.21487 0.20194 14 1PX 0.03015 0.12065 0.02000 -0.11935 0.07762 15 1PY -0.14894 -0.13157 -0.21150 0.14058 0.15826 16 1PZ -0.00831 -0.02258 -0.00779 0.02243 -0.00632 17 5 H 1S 0.08577 0.16988 0.14991 0.00682 -0.18706 18 6 H 1S 0.14054 -0.03236 -0.09216 0.23354 0.07975 19 7 H 1S -0.12242 -0.04090 -0.11562 0.23103 -0.02775 20 8 H 1S -0.13981 0.15258 -0.09411 -0.13354 0.17223 21 9 O 1S -0.08373 -0.24310 -0.18645 -0.04580 -0.21342 22 1PX 0.13181 0.14674 -0.12585 -0.04616 -0.06790 23 1PY 0.17070 0.11787 -0.27608 -0.04695 -0.12475 24 1PZ 0.08761 0.11150 -0.05947 -0.01225 0.10585 25 10 S 1S -0.20815 0.00454 0.34666 0.20733 0.26399 26 1PX -0.19811 0.06775 0.12630 0.06782 0.00495 27 1PY -0.01501 -0.17511 0.07092 -0.03680 0.07729 28 1PZ 0.02676 0.07575 -0.04023 -0.00203 -0.03483 29 1D 0 0.01504 0.01126 -0.01271 -0.00257 -0.00622 30 1D+1 -0.03336 0.02190 0.01674 0.01345 -0.00230 31 1D-1 0.01537 -0.00314 -0.00615 -0.00829 0.01418 32 1D+2 0.02690 0.01308 -0.02031 -0.01444 -0.00327 33 1D-2 -0.00112 -0.02572 0.01388 -0.00500 0.00904 34 11 O 1S 0.31525 -0.07374 -0.32434 -0.21796 -0.23228 35 1PX -0.00625 0.01572 0.07948 0.06186 0.10148 36 1PY 0.00028 -0.04270 0.02041 -0.01479 0.04029 37 1PZ -0.02631 0.02909 -0.04746 -0.02820 -0.09979 38 12 C 1S 0.06083 -0.17408 0.25675 -0.08905 -0.17724 39 1PX -0.13169 -0.17848 -0.07203 0.16309 -0.14163 40 1PY 0.03101 0.14022 -0.00760 0.30776 -0.06521 41 1PZ 0.02320 0.03887 0.02237 -0.02005 0.04639 42 13 C 1S 0.03628 -0.19469 -0.09651 -0.27787 0.12585 43 1PX 0.16176 -0.20054 0.00627 0.06077 0.12296 44 1PY -0.01551 -0.06282 0.26369 -0.21336 -0.12113 45 1PZ -0.02087 0.04049 -0.01689 -0.02693 -0.04771 46 14 C 1S 0.31615 0.32925 -0.01612 0.07256 0.21352 47 1PX 0.00207 -0.01997 0.17912 0.05534 -0.05411 48 1PY 0.03993 0.07064 -0.11977 0.11062 0.07325 49 1PZ 0.00400 0.05624 0.10122 0.02755 0.18858 50 15 H 1S 0.15460 0.16839 -0.06451 0.10069 0.10416 51 16 H 1S 0.13828 0.17869 0.00809 0.03657 0.21473 52 17 C 1S -0.28640 0.31238 -0.14564 0.07591 -0.24473 53 1PX 0.05522 -0.08900 -0.13671 -0.16368 0.05237 54 1PY -0.01531 -0.03672 0.14557 -0.09981 0.11880 55 1PZ 0.02125 0.02806 -0.06933 -0.02552 -0.12907 56 18 H 1S -0.12283 0.16056 -0.13168 0.10640 -0.16636 57 19 H 1S -0.11968 0.16412 -0.08370 0.03767 -0.18890 11 12 13 14 15 O O O O O Eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 1 1 C 1S 0.04050 -0.03241 0.00468 0.16903 -0.07554 2 1PX 0.22637 0.06577 -0.19717 0.18671 0.16767 3 1PY -0.17616 -0.12937 -0.21142 -0.16549 -0.13552 4 1PZ -0.03437 -0.05152 0.04155 -0.03767 0.03613 5 2 C 1S 0.03357 0.06298 0.04002 -0.15562 0.03949 6 1PX -0.05132 -0.01996 0.28284 -0.00882 -0.05591 7 1PY -0.25485 -0.15331 -0.06929 0.21017 -0.18103 8 1PZ 0.01778 -0.07154 -0.01942 0.00293 0.11489 9 3 C 1S 0.03858 -0.00532 0.09330 0.15712 -0.03795 10 1PX 0.03082 0.05474 0.26966 0.04120 -0.09199 11 1PY 0.25992 0.10826 -0.00382 0.28742 -0.04505 12 1PZ 0.02002 -0.08788 -0.01678 -0.00186 0.08915 13 4 C 1S 0.03843 0.03726 -0.04110 -0.18074 0.02873 14 1PX 0.26825 0.16241 -0.16860 -0.04951 0.25543 15 1PY 0.09426 0.13320 0.24494 -0.02891 0.10702 16 1PZ -0.03269 -0.06342 0.04787 0.00531 0.01733 17 5 H 1S 0.20695 0.07684 -0.01290 0.26178 0.10785 18 6 H 1S 0.18176 0.13185 0.03162 -0.22681 0.15307 19 7 H 1S 0.18614 0.07277 0.06733 0.28575 -0.06265 20 8 H 1S 0.20295 0.15523 -0.07096 -0.13243 0.20676 21 9 O 1S 0.02301 -0.05571 -0.10689 -0.01670 0.07687 22 1PX -0.17740 0.41629 0.08554 -0.05693 -0.09289 23 1PY -0.24901 0.10708 -0.07410 0.19089 0.26822 24 1PZ -0.13123 0.01130 0.27710 0.08737 0.04770 25 10 S 1S -0.12124 0.11029 -0.11818 0.06879 0.00581 26 1PX 0.00499 0.05045 0.10777 -0.07647 -0.25288 27 1PY 0.24839 -0.26600 0.01442 -0.02347 -0.03437 28 1PZ -0.08940 0.02868 0.14872 0.01328 0.08271 29 1D 0 -0.02125 0.01100 0.01065 0.00562 0.02898 30 1D+1 -0.00750 -0.00301 0.02455 -0.00785 -0.03366 31 1D-1 0.00526 -0.00696 0.01107 0.01543 0.00431 32 1D+2 -0.02059 0.04923 -0.00443 0.02662 0.02038 33 1D-2 0.02700 -0.01148 0.00624 -0.02134 -0.00801 34 11 O 1S 0.18006 -0.05429 0.06898 -0.11645 -0.27324 35 1PX -0.13267 0.06605 -0.00593 0.09262 0.25759 36 1PY 0.11773 -0.14234 0.01313 0.01158 -0.03881 37 1PZ 0.05540 -0.04481 0.15367 -0.12095 -0.23501 38 12 C 1S 0.06810 0.06450 -0.06234 -0.17871 0.13573 39 1PX -0.17649 -0.15608 -0.11344 0.11211 0.11442 40 1PY 0.13111 -0.03183 -0.20552 -0.15392 -0.12655 41 1PZ 0.08069 -0.16088 0.07180 -0.01752 0.10770 42 13 C 1S 0.06682 0.02996 -0.05290 0.24021 -0.00068 43 1PX -0.20460 -0.05540 -0.08744 -0.11359 0.15181 44 1PY -0.06486 0.08031 0.22522 -0.03539 0.14604 45 1PZ 0.07261 -0.14760 0.08494 0.00892 0.17543 46 14 C 1S -0.00199 -0.08252 -0.03515 -0.02652 -0.05990 47 1PX 0.21184 0.03409 -0.23676 -0.19941 -0.08251 48 1PY -0.12896 -0.15755 -0.25734 0.23812 0.03391 49 1PZ 0.12971 -0.40612 0.12832 0.01467 0.00650 50 15 H 1S -0.06494 -0.06306 -0.23329 0.11956 -0.02288 51 16 H 1S 0.02637 -0.30173 0.12073 0.04617 -0.00101 52 17 C 1S -0.01644 -0.08219 0.01188 -0.02108 -0.03933 53 1PX 0.26251 -0.05285 -0.07329 0.21644 -0.10771 54 1PY 0.05536 0.10780 0.22813 0.19506 -0.01880 55 1PZ 0.04073 -0.26193 0.15989 -0.09272 0.37095 56 18 H 1S -0.05803 -0.05869 -0.15600 -0.14325 -0.05404 57 19 H 1S -0.01738 -0.19338 0.12521 -0.09557 0.23455 16 17 18 19 20 O O O O O Eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 1 1 C 1S -0.01243 0.02845 0.00997 -0.05174 -0.00978 2 1PX 0.29864 -0.03848 0.07534 0.08025 -0.04962 3 1PY 0.01833 0.21075 0.19547 0.00333 -0.12114 4 1PZ -0.07577 0.04604 0.01092 -0.03106 -0.27093 5 2 C 1S -0.04052 0.06076 -0.01659 0.04921 -0.01518 6 1PX -0.24235 -0.13789 -0.08113 -0.09887 0.00419 7 1PY -0.15809 0.29998 -0.27319 -0.07729 0.06839 8 1PZ -0.01684 0.08774 0.04422 -0.00772 -0.25697 9 3 C 1S 0.07247 -0.00569 0.05242 -0.01905 -0.01853 10 1PX -0.21800 -0.11560 -0.05375 -0.15942 -0.03325 11 1PY -0.09629 0.35771 -0.21384 -0.05085 -0.05953 12 1PZ 0.03330 0.03377 -0.01282 0.00214 -0.30688 13 4 C 1S -0.02557 -0.03124 0.04393 0.00999 -0.00796 14 1PX 0.02745 0.18217 -0.29171 0.14011 0.00387 15 1PY -0.10745 -0.21647 -0.18491 -0.02160 0.13065 16 1PZ -0.01702 -0.01810 0.04124 -0.04162 -0.29453 17 5 H 1S 0.15827 -0.10863 -0.04438 0.01909 0.05460 18 6 H 1S 0.12212 -0.16953 0.19014 0.08615 -0.05805 19 7 H 1S -0.06293 0.23598 -0.13471 -0.06006 -0.05444 20 8 H 1S -0.02108 0.05170 -0.22748 0.10087 0.06620 21 9 O 1S -0.08114 -0.08539 -0.08681 -0.00035 -0.13120 22 1PX -0.00353 0.17632 0.13630 -0.07962 -0.05935 23 1PY -0.04349 -0.15230 -0.01927 0.00381 -0.10002 24 1PZ 0.41022 0.18866 0.09938 -0.06028 0.18814 25 10 S 1S -0.03812 -0.04579 -0.00222 -0.00082 -0.07184 26 1PX 0.06715 0.03290 -0.07979 0.33394 -0.05730 27 1PY -0.01992 0.05615 0.11790 -0.03663 0.29832 28 1PZ 0.08543 0.13660 0.05036 0.17538 0.07196 29 1D 0 -0.01029 0.02006 0.00989 0.04114 0.00481 30 1D+1 0.01512 -0.00709 -0.02379 0.05431 -0.01509 31 1D-1 0.02319 0.01007 0.02760 -0.02003 0.04618 32 1D+2 -0.02037 -0.00573 0.04079 -0.04754 -0.01192 33 1D-2 -0.00229 0.02519 -0.00016 -0.01562 -0.03094 34 11 O 1S 0.03099 -0.03948 -0.09925 0.15568 -0.05048 35 1PX -0.00697 0.12220 0.13042 -0.00789 0.10148 36 1PY 0.00720 0.02416 0.12588 -0.02627 0.39205 37 1PZ 0.09593 0.08282 -0.12715 0.48372 -0.01605 38 12 C 1S 0.04764 -0.04877 -0.04349 -0.02615 0.01229 39 1PX 0.24459 -0.05447 0.05324 0.22024 -0.01521 40 1PY 0.00880 0.19638 0.18563 -0.03952 -0.05318 41 1PZ -0.03389 0.01668 -0.04096 -0.06552 -0.31851 42 13 C 1S -0.02411 -0.00060 -0.02623 0.01219 -0.00074 43 1PX 0.06064 0.22956 -0.28431 0.05702 0.02332 44 1PY -0.08477 -0.20498 -0.18232 0.01439 0.05177 45 1PZ -0.10392 0.04653 0.10592 -0.03775 -0.22962 46 14 C 1S -0.03672 -0.02603 -0.00606 -0.02915 0.02317 47 1PX -0.31659 0.00726 0.01876 -0.00646 -0.00435 48 1PY -0.20451 -0.24513 -0.03700 0.32442 0.10014 49 1PZ 0.18101 -0.10903 -0.18170 -0.02313 -0.14793 50 15 H 1S -0.24260 -0.15253 0.00361 0.21579 0.11404 51 16 H 1S 0.17584 -0.08962 -0.13033 -0.02120 -0.09086 52 17 C 1S -0.03501 -0.04041 -0.00408 0.00843 0.02595 53 1PX -0.02985 -0.09448 0.29318 -0.19339 0.00142 54 1PY -0.17023 0.04681 0.28584 0.39132 -0.14887 55 1PZ -0.24779 0.25644 0.14973 0.04472 0.15637 56 18 H 1S 0.14434 -0.09612 -0.23836 -0.25809 0.08688 57 19 H 1S -0.17706 0.16705 0.05768 0.08189 0.11588 21 22 23 24 25 O O O O O Eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 1 1 C 1S -0.00368 -0.00870 0.02152 0.00480 -0.00648 2 1PX -0.28058 -0.20441 0.12830 -0.07748 0.05671 3 1PY 0.24818 -0.04051 0.07584 -0.26972 -0.02037 4 1PZ -0.16575 0.28487 0.00535 -0.08156 -0.03928 5 2 C 1S 0.04629 0.00406 -0.02032 0.00008 0.03593 6 1PX 0.14616 0.27710 -0.11607 0.03571 -0.11562 7 1PY -0.11925 0.03854 -0.07559 0.27594 0.06782 8 1PZ -0.23967 0.14977 0.01870 -0.07128 -0.05606 9 3 C 1S -0.02156 -0.03595 -0.00483 0.00055 0.01014 10 1PX -0.17709 -0.12170 0.22957 -0.07682 0.02763 11 1PY 0.21107 -0.00841 0.06578 -0.26697 -0.02582 12 1PZ -0.10970 0.22876 0.01284 -0.02067 0.07286 13 4 C 1S 0.03496 0.02048 0.00291 0.00586 -0.00296 14 1PX 0.12392 0.24574 -0.20448 0.04557 -0.01907 15 1PY -0.20578 0.04256 -0.06207 0.27619 0.02420 16 1PZ -0.21875 0.22231 0.07448 -0.06925 0.04388 17 5 H 1S -0.28247 -0.14569 0.05466 0.10750 0.05303 18 6 H 1S 0.10029 -0.06023 0.06959 -0.23849 -0.02606 19 7 H 1S 0.12931 -0.04422 0.08244 -0.23978 -0.02129 20 8 H 1S 0.07910 0.18368 -0.18184 0.12979 -0.01577 21 9 O 1S 0.11703 -0.07384 0.08119 0.09014 0.04441 22 1PX -0.26758 -0.05078 -0.13072 -0.02147 0.10207 23 1PY 0.28864 0.07167 0.13285 0.05486 0.34611 24 1PZ -0.00595 0.22890 -0.15906 -0.10613 -0.26571 25 10 S 1S -0.07794 -0.03308 -0.15485 -0.08986 0.07080 26 1PX -0.07889 0.03775 0.02550 -0.01862 0.04239 27 1PY -0.09578 0.14702 0.04805 -0.07366 -0.06005 28 1PZ 0.08105 0.11794 0.30098 0.13875 -0.04512 29 1D 0 0.00595 0.01017 0.08494 0.03290 0.00873 30 1D+1 -0.00275 -0.00171 -0.07073 -0.04744 0.06450 31 1D-1 -0.00746 0.05358 0.00218 -0.02119 0.04406 32 1D+2 0.01245 -0.00132 -0.03107 0.00822 0.06344 33 1D-2 -0.02989 -0.07322 -0.03581 0.02830 -0.19636 34 11 O 1S -0.05730 -0.01897 -0.08765 -0.05617 0.02116 35 1PX 0.08784 0.12006 0.53615 0.26773 -0.18537 36 1PY -0.09627 0.37192 0.11423 -0.20286 0.64002 37 1PZ -0.06129 0.07719 0.32517 0.07862 -0.12270 38 12 C 1S 0.05277 0.04289 0.02490 0.00703 0.00333 39 1PX -0.01458 0.12631 -0.24635 0.06471 -0.02967 40 1PY 0.02484 0.03509 -0.05122 0.32480 0.09446 41 1PZ -0.06996 0.09888 0.07962 0.01131 0.06851 42 13 C 1S -0.02866 -0.01447 0.01863 0.00382 -0.02920 43 1PX -0.23319 -0.14889 0.06479 -0.07408 0.08737 44 1PY 0.08692 0.01994 0.06593 -0.31487 -0.07886 45 1PZ -0.12238 0.11589 -0.03041 -0.02616 -0.08274 46 14 C 1S -0.06887 -0.04319 0.00381 0.01403 -0.00402 47 1PX -0.05193 -0.02920 0.18359 0.09783 -0.00561 48 1PY -0.06133 0.09157 -0.03831 -0.16613 -0.16919 49 1PZ 0.19208 -0.15636 0.02236 0.11681 0.10489 50 15 H 1S -0.12716 0.07058 0.00033 -0.14255 -0.17116 51 16 H 1S 0.11627 -0.14114 -0.03428 0.07041 0.10034 52 17 C 1S 0.05228 0.05728 -0.05883 0.01649 0.07807 53 1PX 0.07025 0.15002 -0.07371 0.17182 -0.23562 54 1PY 0.14071 -0.05829 -0.15911 0.11076 0.20885 55 1PZ -0.10089 -0.25342 -0.11732 -0.04545 -0.07401 56 18 H 1S -0.05679 0.10275 0.11397 -0.09077 -0.08971 57 19 H 1S -0.04758 -0.18195 -0.10369 -0.04347 0.03359 26 27 28 29 30 O O O O V Eigenvalues -- -0.39926 -0.36632 -0.35907 -0.32605 -0.00519 1 1 C 1S -0.00524 0.00088 0.00292 0.00768 0.00064 2 1PX -0.06160 0.04069 -0.08005 -0.01527 0.07958 3 1PY 0.02880 -0.01006 0.01215 -0.00253 -0.01388 4 1PZ -0.03717 0.27637 -0.44740 0.04054 0.49079 5 2 C 1S -0.02374 -0.00215 -0.00676 -0.01848 0.00295 6 1PX 0.08924 0.09631 0.01131 0.01048 -0.03974 7 1PY -0.06360 -0.01107 -0.00239 -0.00718 0.00597 8 1PZ -0.03340 0.55404 -0.00027 -0.15469 -0.22253 9 3 C 1S 0.02826 0.00468 -0.00606 0.00858 -0.01099 10 1PX -0.12570 -0.09493 0.01814 0.00024 -0.03215 11 1PY 0.03592 0.00779 0.00003 0.00023 0.00607 12 1PZ 0.01223 -0.54322 0.03961 0.08540 -0.27463 13 4 C 1S -0.01859 -0.00037 0.00263 0.00168 0.00314 14 1PX 0.09353 -0.04224 -0.07641 0.03147 -0.04059 15 1PY -0.05475 0.00907 0.01445 -0.00546 0.00885 16 1PZ -0.06171 -0.27649 -0.43606 0.17130 -0.22516 17 5 H 1S -0.06045 -0.00137 -0.00302 -0.01188 0.00073 18 6 H 1S 0.03182 -0.00425 -0.00213 -0.00711 0.00037 19 7 H 1S 0.03422 -0.00130 -0.00112 0.00095 -0.00198 20 8 H 1S 0.05741 0.00308 -0.00235 0.00499 -0.00269 21 9 O 1S -0.00966 0.00363 -0.01828 -0.06177 0.10126 22 1PX 0.55052 -0.04792 0.05143 -0.02592 0.05687 23 1PY -0.25809 0.12492 0.06955 0.24432 -0.15074 24 1PZ -0.45392 -0.06562 0.08866 0.00798 0.17076 25 10 S 1S -0.04343 0.08964 0.15217 0.38355 -0.06023 26 1PX 0.01237 0.01307 0.03521 -0.10152 -0.10367 27 1PY 0.04358 -0.05224 -0.05085 -0.05902 -0.24345 28 1PZ -0.02582 -0.07067 -0.09554 -0.44992 -0.17971 29 1D 0 0.04616 0.03023 0.03141 0.15129 0.00987 30 1D+1 -0.10067 0.01510 0.02486 0.02390 -0.02557 31 1D-1 -0.00938 0.01320 0.02947 0.06193 0.04909 32 1D+2 0.05592 -0.01707 -0.02900 -0.10020 -0.01428 33 1D-2 0.02890 -0.03523 -0.02142 -0.00307 0.01468 34 11 O 1S -0.01344 0.01367 0.02129 0.03092 0.01812 35 1PX 0.27954 0.00030 -0.02764 0.07571 0.11181 36 1PY 0.11793 0.07098 0.07419 0.02457 0.11904 37 1PZ 0.02800 0.11195 0.15773 0.48656 0.01959 38 12 C 1S -0.07337 0.00883 0.01770 0.02362 0.00418 39 1PX 0.22226 -0.05101 0.05493 -0.03696 0.07683 40 1PY -0.16228 0.02023 -0.00015 0.01610 0.00255 41 1PZ -0.00661 -0.26984 0.49297 -0.11536 0.48810 42 13 C 1S 0.00374 -0.00315 0.00357 0.00740 0.01571 43 1PX -0.05662 0.03527 0.06746 -0.07184 -0.06246 44 1PY 0.07368 -0.01944 -0.00984 -0.01472 0.01290 45 1PZ 0.03783 0.24921 0.46158 -0.12913 -0.27917 46 14 C 1S -0.00551 0.00921 -0.01209 0.02867 -0.05518 47 1PX -0.20055 -0.03330 0.01225 -0.10450 0.10875 48 1PY 0.06767 -0.06125 0.00712 -0.09516 0.06639 49 1PZ 0.16549 0.05773 -0.09682 -0.04747 0.08728 50 15 H 1S -0.01821 -0.06877 0.02516 -0.08127 0.05427 51 16 H 1S 0.23017 0.07540 -0.11089 0.01964 -0.07605 52 17 C 1S -0.02458 -0.01490 -0.04162 -0.11648 0.01341 53 1PX 0.12964 0.02056 0.06165 0.23220 -0.03217 54 1PY -0.09837 -0.01635 -0.06706 -0.15602 0.03575 55 1PZ 0.02909 -0.04600 -0.04768 0.23991 0.00226 56 18 H 1S 0.05113 0.01257 0.03886 -0.00668 -0.03918 57 19 H 1S -0.01190 -0.05191 -0.08507 0.09827 0.06366 31 32 33 34 35 V V V V V Eigenvalues -- -0.00222 0.01035 0.03073 0.04478 0.08333 1 1 C 1S -0.00039 -0.00031 0.00749 -0.00513 -0.00019 2 1PX -0.00531 0.04590 -0.00143 0.01530 0.06783 3 1PY 0.00266 -0.00730 -0.00581 0.00521 -0.01228 4 1PZ -0.04052 0.27573 0.04723 0.02912 0.41702 5 2 C 1S 0.00876 0.00002 -0.04011 -0.00365 0.00459 6 1PX 0.07023 -0.02237 0.05832 0.01008 -0.06955 7 1PY -0.00558 0.00717 -0.03761 -0.00165 0.01288 8 1PZ 0.48353 -0.13021 0.08202 -0.00454 -0.39112 9 3 C 1S 0.00504 0.01100 -0.01327 -0.01198 0.01570 10 1PX 0.07240 -0.02575 0.04218 0.02075 0.04789 11 1PY -0.00988 -0.00035 0.00250 0.00741 -0.01471 12 1PZ 0.47959 -0.09114 0.14900 0.02614 0.38670 13 4 C 1S -0.00161 -0.00260 0.00304 0.00218 -0.00537 14 1PX -0.07123 -0.02401 -0.02610 -0.00952 -0.06179 15 1PY 0.01144 0.00312 0.00159 0.00610 0.00539 16 1PZ -0.44957 -0.16266 -0.15547 -0.04071 -0.41182 17 5 H 1S 0.00135 0.00015 -0.01200 0.00050 -0.00022 18 6 H 1S 0.00096 -0.00305 -0.00277 0.00243 -0.00260 19 7 H 1S -0.00279 0.00133 0.00258 0.00005 0.00010 20 8 H 1S 0.00102 0.00233 -0.00276 -0.00544 0.00466 21 9 O 1S -0.02440 -0.17130 0.09428 -0.03062 -0.02101 22 1PX -0.02022 0.06323 0.08440 -0.10330 -0.11513 23 1PY -0.01014 0.30718 0.00063 0.14533 -0.06579 24 1PZ 0.00784 -0.21418 0.00409 0.05444 -0.06954 25 10 S 1S -0.05911 0.14039 0.19656 -0.02396 -0.04134 26 1PX -0.08151 0.11494 0.05896 0.72577 -0.02319 27 1PY 0.09819 0.57263 -0.32342 -0.08950 -0.08345 28 1PZ -0.18244 0.24562 0.53618 -0.15872 -0.01355 29 1D 0 0.03092 0.02436 -0.08315 0.02863 -0.02971 30 1D+1 -0.01889 0.06518 0.09302 -0.33502 -0.00776 31 1D-1 -0.01751 -0.08386 0.08395 0.06172 -0.01879 32 1D+2 0.01896 0.05255 -0.11082 0.17772 -0.03977 33 1D-2 -0.00468 -0.02383 0.06550 -0.01533 0.00736 34 11 O 1S 0.01963 -0.04039 -0.09633 0.16736 0.00472 35 1PX 0.09651 -0.19179 -0.30597 0.17431 0.02490 36 1PY -0.04128 -0.25820 0.13940 0.00941 0.03270 37 1PZ 0.01622 0.01080 0.03142 -0.30203 -0.00577 38 12 C 1S -0.00457 0.01280 0.01049 0.03365 -0.01661 39 1PX -0.00083 0.02847 0.00098 -0.02659 -0.05151 40 1PY 0.00433 -0.00468 -0.01829 0.02148 -0.01197 41 1PZ -0.00645 0.27011 -0.04664 0.00307 -0.34320 42 13 C 1S -0.00226 -0.02739 0.03307 -0.05386 -0.00154 43 1PX -0.08332 -0.00186 -0.03569 0.07749 0.05200 44 1PY 0.01219 -0.00490 -0.01566 0.02145 -0.01824 45 1PZ -0.46373 -0.13581 -0.16966 -0.04028 0.38002 46 14 C 1S 0.02048 0.05288 -0.06983 -0.01440 0.05585 47 1PX -0.03951 -0.15121 0.15025 -0.01444 -0.08088 48 1PY -0.01566 -0.06856 0.06149 0.01783 -0.05767 49 1PZ -0.03313 -0.12680 0.11871 0.01319 -0.09270 50 15 H 1S -0.00032 -0.05403 -0.00044 -0.01574 0.00403 51 16 H 1S -0.00626 -0.01079 0.02559 -0.02307 0.04934 52 17 C 1S 0.05483 -0.02023 -0.20177 -0.10083 0.02149 53 1PX -0.08572 0.05187 0.29733 0.19634 -0.04053 54 1PY 0.06484 -0.05938 -0.24006 -0.12485 0.03182 55 1PZ -0.03923 0.02587 0.23330 0.13614 -0.02022 56 18 H 1S -0.01919 0.05376 -0.03314 -0.01967 0.01495 57 19 H 1S 0.08265 -0.01326 -0.01814 0.05267 -0.06729 36 37 38 39 40 V V V V V Eigenvalues -- 0.11278 0.12338 0.13329 0.15699 0.16407 1 1 C 1S -0.03652 0.06587 -0.04457 0.07427 -0.00685 2 1PX 0.08857 -0.10151 0.13758 0.03815 0.24658 3 1PY 0.04198 0.01847 0.17859 0.16865 -0.02673 4 1PZ 0.03271 0.03894 -0.02479 -0.00847 -0.03751 5 2 C 1S -0.00605 0.04881 0.10762 -0.03599 -0.04114 6 1PX 0.08581 -0.20027 0.03830 0.04090 0.38219 7 1PY 0.01010 0.07882 0.16152 0.12382 -0.17329 8 1PZ -0.07102 0.00817 0.00959 0.00965 -0.07822 9 3 C 1S -0.07412 -0.03213 -0.09788 0.03909 -0.01988 10 1PX 0.18453 -0.12832 0.08400 0.05772 0.29944 11 1PY 0.03219 0.09272 0.13014 0.13068 0.04046 12 1PZ 0.05444 0.07166 -0.02621 -0.02673 -0.04834 13 4 C 1S -0.02799 0.07842 0.00355 -0.08058 0.03240 14 1PX 0.04334 -0.13242 -0.01281 0.05674 0.18007 15 1PY -0.00331 0.13219 0.17249 0.15702 -0.03804 16 1PZ -0.06202 -0.00451 0.01517 0.00396 -0.02975 17 5 H 1S -0.01457 0.07416 0.06376 0.01693 -0.24340 18 6 H 1S 0.05053 0.00834 0.11726 0.20048 -0.07942 19 7 H 1S -0.00621 -0.07896 -0.09371 -0.20983 -0.07839 20 8 H 1S -0.05104 0.02287 -0.08334 -0.05104 -0.22193 21 9 O 1S 0.10183 0.03981 -0.03299 -0.01910 -0.01461 22 1PX 0.29009 0.21239 -0.07322 -0.07867 0.01619 23 1PY 0.15741 0.04055 -0.09231 0.00771 -0.02750 24 1PZ 0.27000 0.12691 -0.10224 -0.03532 -0.00294 25 10 S 1S 0.05580 0.02974 -0.01278 -0.00701 -0.00685 26 1PX -0.02085 0.02232 -0.07800 0.04442 0.00002 27 1PY 0.22647 0.11513 -0.09916 -0.03027 0.02091 28 1PZ -0.07723 -0.02868 0.04522 0.00510 -0.00969 29 1D 0 0.11067 0.07025 -0.08637 0.00983 -0.03813 30 1D+1 0.07886 0.01046 0.02260 -0.05381 -0.02595 31 1D-1 0.05808 0.00808 0.00622 -0.01652 -0.06128 32 1D+2 0.16143 0.06654 -0.03998 -0.06484 -0.03391 33 1D-2 -0.10406 -0.01352 0.07667 0.04585 -0.01425 34 11 O 1S -0.00159 0.00156 -0.01687 0.00787 0.00146 35 1PX 0.00182 -0.01196 -0.00339 -0.00396 0.00477 36 1PY -0.10265 -0.03520 0.03933 0.02130 0.00160 37 1PZ 0.03180 0.00155 0.02959 -0.02555 -0.00026 38 12 C 1S -0.05750 0.14646 0.13402 -0.33963 0.25876 39 1PX 0.20421 -0.33166 -0.05632 0.31875 0.04972 40 1PY 0.01395 0.30755 0.33142 0.27466 0.21752 41 1PZ -0.17861 -0.04042 0.04461 -0.00027 -0.00629 42 13 C 1S -0.04698 0.10465 -0.20424 0.37103 0.32225 43 1PX 0.24740 -0.28062 0.30903 -0.19371 0.09416 44 1PY 0.13022 0.10542 0.32548 0.33322 -0.23937 45 1PZ 0.05151 0.09985 -0.06818 0.00953 0.00220 46 14 C 1S -0.09023 -0.32105 -0.06724 0.19338 -0.07165 47 1PX 0.50901 -0.12629 -0.32579 0.12057 -0.12613 48 1PY 0.10627 0.40638 0.11715 -0.11803 0.17880 49 1PZ 0.26505 0.21632 -0.08988 -0.13097 -0.06841 50 15 H 1S -0.11560 -0.08396 -0.02065 -0.11903 -0.11855 51 16 H 1S 0.04437 0.01250 0.01382 0.02887 0.08752 52 17 C 1S 0.12002 -0.11221 0.14976 -0.13246 -0.01695 53 1PX 0.16364 -0.22384 0.38195 -0.19144 -0.14978 54 1PY 0.13285 -0.07846 0.19916 -0.02724 -0.17709 55 1PZ -0.07846 0.08312 -0.09062 0.14565 -0.09731 56 18 H 1S 0.08369 0.03642 0.11718 0.11974 -0.22366 57 19 H 1S 0.02145 -0.07258 0.06227 -0.11481 0.11611 41 42 43 44 45 V V V V V Eigenvalues -- 0.16872 0.17351 0.17571 0.18314 0.19026 1 1 C 1S 0.10954 0.20931 -0.10603 0.12848 -0.18125 2 1PX 0.16952 -0.11809 0.34341 -0.11540 0.12038 3 1PY 0.46282 0.18116 0.10896 -0.01967 0.04398 4 1PZ -0.01142 0.02280 -0.05836 0.01293 -0.02207 5 2 C 1S -0.00727 0.09863 0.26427 -0.21527 0.17581 6 1PX 0.24026 -0.31317 0.21933 0.04050 0.10402 7 1PY 0.04493 0.12981 0.18757 -0.24812 0.10286 8 1PZ -0.04720 0.05812 -0.01842 0.00365 -0.00455 9 3 C 1S -0.04436 -0.09563 0.25259 -0.26325 0.01081 10 1PX -0.30552 0.41025 0.05283 0.00435 -0.14109 11 1PY 0.17005 0.02772 -0.21936 0.20217 -0.08886 12 1PZ 0.05780 -0.06999 -0.00753 -0.00504 -0.00156 13 4 C 1S -0.08118 -0.20301 -0.13833 0.12902 0.03932 14 1PX -0.11531 0.22588 0.26256 -0.15219 -0.03449 15 1PY 0.53096 0.12553 -0.05367 0.15950 -0.02499 16 1PZ 0.02957 -0.03057 -0.04403 0.03126 0.01229 17 5 H 1S 0.08419 0.04815 -0.12656 -0.02552 0.08028 18 6 H 1S 0.11162 0.00303 -0.00213 -0.08142 -0.02938 19 7 H 1S -0.10112 -0.01985 0.00193 0.01138 0.11029 20 8 H 1S -0.01449 -0.11066 -0.13235 -0.01722 0.00700 21 9 O 1S 0.00980 -0.00544 0.01327 -0.00649 -0.01186 22 1PX 0.02034 -0.00403 0.02475 -0.02466 -0.03352 23 1PY 0.01500 0.00137 0.00884 -0.01530 -0.00203 24 1PZ 0.01934 0.00617 0.00252 -0.00536 0.04816 25 10 S 1S 0.00340 0.00133 0.00173 -0.01528 -0.00691 26 1PX -0.00082 0.00745 0.01428 0.01520 0.00925 27 1PY 0.02593 0.00022 -0.00663 -0.02586 -0.01395 28 1PZ -0.00343 0.00028 -0.00645 -0.02367 -0.01755 29 1D 0 0.00486 -0.00041 0.12221 0.12539 -0.04256 30 1D+1 0.00978 -0.01375 0.02494 0.02577 -0.04197 31 1D-1 -0.00403 -0.00280 0.02723 0.00889 0.01163 32 1D+2 0.01747 -0.01403 0.02807 0.00196 -0.05938 33 1D-2 -0.06917 0.00413 0.04562 0.08780 0.11072 34 11 O 1S -0.00039 0.00113 0.00412 0.01010 0.00534 35 1PX 0.00042 -0.00134 -0.00653 0.00655 0.00852 36 1PY -0.01847 0.00044 0.00532 0.01779 0.02069 37 1PZ 0.00261 -0.00304 -0.01624 -0.02627 -0.00700 38 12 C 1S -0.01091 0.35484 0.00761 0.19967 -0.04809 39 1PX -0.08743 0.28540 -0.18001 0.13695 -0.10422 40 1PY -0.25706 -0.11860 -0.07934 -0.02821 -0.14270 41 1PZ -0.00600 -0.03717 0.01169 0.00369 0.08465 42 13 C 1S -0.02582 -0.30006 -0.08120 0.08536 -0.09742 43 1PX 0.01652 -0.31122 -0.13350 0.16430 -0.08866 44 1PY -0.23949 -0.06114 -0.07678 -0.26367 -0.03289 45 1PZ 0.01155 0.04559 -0.01088 -0.08383 -0.01504 46 14 C 1S -0.00679 -0.06204 -0.03349 -0.05928 -0.08988 47 1PX 0.05781 0.02332 -0.07628 -0.02462 0.23809 48 1PY -0.07579 -0.02994 -0.03655 -0.02690 0.23771 49 1PZ 0.05827 -0.08615 0.17609 -0.07674 -0.46203 50 15 H 1S 0.09190 0.05054 0.14440 0.04542 -0.33691 51 16 H 1S -0.03348 0.13758 -0.17180 0.10364 0.55215 52 17 C 1S 0.02362 0.03234 -0.00626 0.00289 0.00664 53 1PX -0.02768 -0.03323 -0.06519 -0.05223 -0.01439 54 1PY -0.11643 -0.07903 0.16806 0.30380 0.04121 55 1PZ -0.08369 0.02130 0.27184 0.30286 0.04467 56 18 H 1S -0.17851 -0.11045 0.26430 0.37279 0.04764 57 19 H 1S 0.08462 -0.05028 -0.32393 -0.35839 -0.06285 46 47 48 49 50 V V V V V Eigenvalues -- 0.19521 0.19905 0.20428 0.20776 0.20997 1 1 C 1S 0.40797 0.14326 -0.06256 0.00034 -0.01820 2 1PX -0.05184 0.03918 -0.06176 -0.01383 -0.02651 3 1PY 0.05657 -0.05956 0.08363 0.00546 0.05442 4 1PZ 0.00935 -0.00724 0.01310 0.00208 0.00928 5 2 C 1S -0.24800 -0.07375 -0.30722 0.01328 0.02590 6 1PX -0.13220 -0.03423 0.15615 -0.02130 0.01262 7 1PY -0.09979 -0.00738 0.25701 -0.03304 -0.00137 8 1PZ 0.01881 0.00242 -0.02022 0.00365 -0.01420 9 3 C 1S 0.31479 0.15694 -0.20986 0.05134 -0.11618 10 1PX 0.04941 0.00288 0.09937 0.01181 -0.02097 11 1PY -0.10450 -0.01198 -0.34625 0.04188 -0.09793 12 1PZ -0.01419 -0.00334 -0.02001 -0.00461 0.00889 13 4 C 1S -0.39214 -0.08416 -0.20628 -0.03460 0.07603 14 1PX 0.08592 0.04075 -0.07001 -0.02407 0.09916 15 1PY 0.04439 -0.01697 -0.05892 -0.02752 0.08879 16 1PZ -0.01004 -0.00588 0.00908 0.00427 -0.01611 17 5 H 1S -0.25177 -0.17507 0.12667 0.01193 0.06485 18 6 H 1S 0.08226 0.04237 0.48277 -0.03477 -0.03310 19 7 H 1S -0.14846 -0.13054 0.44020 -0.07003 0.17439 20 8 H 1S 0.22757 0.04087 0.22703 0.05557 -0.16996 21 9 O 1S 0.00205 -0.00227 -0.00253 0.00354 -0.00632 22 1PX -0.00275 0.00145 0.00750 -0.02800 0.01620 23 1PY -0.00480 -0.00903 -0.01535 -0.10516 0.06924 24 1PZ 0.00261 0.02208 -0.00071 -0.05221 -0.01881 25 10 S 1S -0.00119 -0.00958 -0.00465 -0.04789 -0.00215 26 1PX -0.01024 0.00727 0.00405 0.01058 0.00390 27 1PY -0.01188 0.00794 0.00325 -0.00134 0.02666 28 1PZ -0.00801 0.01762 -0.00028 0.06302 0.04022 29 1D 0 -0.09118 0.12743 0.07323 0.70549 0.19112 30 1D+1 -0.00760 0.05441 0.00346 -0.00717 -0.11548 31 1D-1 -0.03325 0.20475 -0.00761 0.38444 0.13715 32 1D+2 0.01137 0.02602 -0.02433 -0.38096 -0.12457 33 1D-2 0.09521 -0.15178 -0.03403 -0.16276 0.43941 34 11 O 1S -0.00105 -0.00034 0.00216 0.00947 -0.01125 35 1PX 0.01066 -0.01415 -0.00440 -0.06627 -0.06159 36 1PY 0.02408 -0.05224 -0.00599 -0.07286 0.05309 37 1PZ 0.01584 -0.02430 -0.01477 -0.15610 -0.03768 38 12 C 1S -0.03105 -0.08122 0.07576 0.00048 0.03536 39 1PX -0.20817 -0.10495 0.00071 -0.01826 0.05041 40 1PY -0.07927 0.08818 0.13766 -0.00876 -0.03317 41 1PZ 0.03799 0.03066 0.00018 0.01243 -0.03240 42 13 C 1S -0.01340 0.06722 0.10916 -0.03334 0.01603 43 1PX 0.15832 0.03488 0.04243 0.05429 -0.10827 44 1PY -0.08806 0.03828 -0.10426 0.03324 -0.08390 45 1PZ -0.02861 0.00510 -0.01108 -0.01068 0.06259 46 14 C 1S 0.12906 -0.42635 -0.07802 0.11067 0.07377 47 1PX 0.01871 0.02890 -0.06802 -0.04045 0.00150 48 1PY 0.24711 -0.27025 0.00078 0.09473 0.02339 49 1PZ -0.03755 -0.15569 0.00401 -0.03826 0.07366 50 15 H 1S -0.30205 0.46633 0.05160 -0.13901 -0.05633 51 16 H 1S -0.03910 0.39459 0.02576 -0.04549 -0.11234 52 17 C 1S -0.04120 -0.17132 0.01749 0.15664 -0.36097 53 1PX 0.05447 0.02445 -0.05147 0.01300 -0.04422 54 1PY 0.12540 0.05460 -0.02838 -0.05703 0.18799 55 1PZ -0.02939 -0.11425 0.02822 -0.03000 -0.27588 56 18 H 1S 0.12420 0.13131 -0.04846 -0.15355 0.30676 57 19 H 1S 0.06085 0.20827 -0.04548 -0.07277 0.44249 51 52 53 54 55 V V V V V Eigenvalues -- 0.21368 0.21501 0.21779 0.22141 0.23000 1 1 C 1S -0.05255 -0.32967 -0.06669 0.10200 0.00208 2 1PX 0.01509 -0.27143 -0.21102 -0.24641 -0.00946 3 1PY 0.00070 0.27869 -0.17595 0.21458 0.00843 4 1PZ -0.00178 0.05182 0.02994 0.04571 0.00225 5 2 C 1S 0.00719 -0.00436 -0.32445 -0.03728 -0.01468 6 1PX 0.03037 0.16162 -0.01944 -0.08565 0.00896 7 1PY -0.00679 -0.13464 0.25970 -0.30866 -0.01591 8 1PZ -0.00824 -0.03056 0.00929 0.00812 -0.00369 9 3 C 1S 0.09415 0.22421 0.19599 0.04311 -0.01009 10 1PX 0.06134 0.19208 -0.07232 -0.09700 0.00315 11 1PY 0.10765 0.10093 0.14957 -0.33108 -0.01002 12 1PZ -0.00476 -0.02974 0.01299 0.00871 -0.00158 13 4 C 1S -0.10193 -0.18253 0.30508 -0.02019 -0.00367 14 1PX -0.12550 0.03272 0.28009 0.35787 0.00339 15 1PY -0.11051 -0.20643 -0.05338 0.18298 0.00491 16 1PZ 0.01681 -0.00972 -0.04683 -0.05295 -0.00005 17 5 H 1S 0.02372 0.55344 0.08945 0.20377 0.00819 18 6 H 1S 0.00263 -0.10072 0.43330 -0.22856 0.00320 19 7 H 1S -0.17306 -0.26608 -0.23790 0.24620 0.01492 20 8 H 1S 0.21054 0.16025 -0.41574 -0.32118 -0.00169 21 9 O 1S -0.00804 0.00175 0.00230 0.00023 -0.01309 22 1PX 0.04135 -0.00142 -0.00015 -0.00039 -0.05242 23 1PY 0.12896 -0.02285 0.00342 0.00513 0.01217 24 1PZ 0.04881 -0.00672 0.00950 0.01941 -0.08103 25 10 S 1S 0.02117 -0.00386 -0.00120 0.00245 -0.01774 26 1PX -0.00547 0.00277 -0.00181 -0.00275 0.00725 27 1PY 0.04183 -0.00787 -0.00073 -0.00237 0.03057 28 1PZ -0.01159 0.00043 -0.00418 -0.00753 -0.02165 29 1D 0 0.22619 -0.06505 0.04372 0.08186 -0.19038 30 1D+1 -0.10942 0.03069 0.01084 0.01805 0.29172 31 1D-1 -0.25576 0.04750 -0.02765 -0.11343 0.73950 32 1D+2 -0.00999 0.03613 0.01192 0.02814 0.38374 33 1D-2 0.70654 -0.11987 0.06284 0.06125 0.32811 34 11 O 1S -0.00825 0.00096 0.00082 0.00097 0.01090 35 1PX -0.04807 0.01057 -0.00054 -0.00204 0.06698 36 1PY 0.12779 -0.02105 0.01208 0.01988 -0.04037 37 1PZ -0.00993 0.00748 -0.00377 -0.00384 0.03863 38 12 C 1S -0.00768 0.07498 0.00917 -0.18174 -0.00668 39 1PX -0.01298 -0.03298 -0.11548 -0.13341 0.01121 40 1PY 0.02266 -0.00011 -0.14524 0.12997 0.01976 41 1PZ -0.00891 0.00381 0.01886 0.02954 0.00274 42 13 C 1S -0.00361 0.08265 -0.06764 0.11685 0.03708 43 1PX 0.07085 0.03333 0.06521 0.17801 0.00919 44 1PY 0.03107 -0.13638 -0.13283 0.13849 0.00241 45 1PZ -0.00085 -0.00721 -0.01609 -0.03486 0.00278 46 14 C 1S -0.14231 -0.01865 -0.00148 -0.08052 0.05039 47 1PX 0.04232 -0.03537 0.02390 0.01007 -0.03979 48 1PY -0.10499 0.02609 0.03418 -0.03067 -0.00156 49 1PZ 0.04171 0.00229 -0.01724 -0.02825 -0.02482 50 15 H 1S 0.16856 0.01103 -0.02409 0.05440 -0.02916 51 16 H 1S 0.06385 -0.00187 0.02186 0.07099 -0.02042 52 17 C 1S 0.21628 -0.12541 0.05302 0.15254 0.10983 53 1PX -0.03306 -0.01883 0.01334 0.02966 -0.08209 54 1PY -0.09153 0.06974 0.00567 -0.06531 -0.08533 55 1PZ -0.03484 -0.00534 0.00622 0.03894 0.02087 56 18 H 1S -0.21205 0.13118 -0.04293 -0.12019 -0.12046 57 19 H 1S -0.10888 0.07453 -0.03572 -0.11434 -0.08585 56 57 V V Eigenvalues -- 0.23415 0.26620 1 1 C 1S -0.00939 -0.00123 2 1PX 0.02604 0.00212 3 1PY -0.00652 0.00003 4 1PZ -0.00435 -0.00038 5 2 C 1S 0.03047 0.00462 6 1PX 0.00086 -0.00069 7 1PY 0.02461 0.00382 8 1PZ 0.00068 0.00052 9 3 C 1S -0.01816 -0.00025 10 1PX 0.00358 0.00033 11 1PY 0.01146 -0.00028 12 1PZ -0.00362 0.00049 13 4 C 1S 0.00319 -0.00014 14 1PX -0.02213 -0.00067 15 1PY -0.00306 -0.00041 16 1PZ 0.00430 0.00003 17 5 H 1S -0.01235 -0.00033 18 6 H 1S -0.00406 -0.00125 19 7 H 1S 0.00576 -0.00042 20 8 H 1S 0.01462 0.00058 21 9 O 1S 0.01887 -0.01717 22 1PX -0.14147 0.06439 23 1PY -0.14561 0.08834 24 1PZ -0.01506 0.00101 25 10 S 1S -0.02101 -0.06368 26 1PX 0.01957 0.22018 27 1PY -0.13748 0.03295 28 1PZ 0.04606 -0.11588 29 1D 0 0.45682 -0.13278 30 1D+1 0.44143 0.71715 31 1D-1 -0.32039 -0.12120 32 1D+2 0.58868 -0.46781 33 1D-2 -0.03612 0.10506 34 11 O 1S 0.00239 0.13065 35 1PX 0.00421 0.26553 36 1PY 0.05250 0.00824 37 1PZ -0.01415 -0.21555 38 12 C 1S 0.00990 -0.00221 39 1PX 0.02764 0.00117 40 1PY -0.01074 0.00026 41 1PZ 0.00865 -0.00348 42 13 C 1S -0.00526 -0.00281 43 1PX -0.05765 -0.01005 44 1PY 0.00330 0.00337 45 1PZ 0.00775 0.00013 46 14 C 1S 0.09515 -0.03165 47 1PX -0.04241 0.02477 48 1PY 0.04137 -0.00706 49 1PZ -0.09868 0.04026 50 15 H 1S -0.08633 0.01721 51 16 H 1S 0.00600 -0.00378 52 17 C 1S -0.13777 -0.05256 53 1PX 0.06454 0.04136 54 1PY -0.06906 -0.02812 55 1PZ -0.02790 0.01081 56 18 H 1S 0.02867 0.00890 57 19 H 1S 0.10843 0.02918 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10538 2 1PX 0.05602 1.02018 3 1PY -0.04206 -0.04505 1.00730 4 1PZ -0.01071 -0.00814 0.00815 0.97797 5 2 C 1S 0.29230 -0.46028 -0.16802 0.07045 1.10869 6 1PX 0.44909 -0.51646 -0.25079 0.18916 -0.01124 7 1PY 0.18549 -0.24912 0.00684 0.02298 -0.06715 8 1PZ -0.06974 0.18979 0.02268 0.64307 -0.00148 9 3 C 1S 0.00144 0.00822 -0.00676 0.00091 -0.02247 10 1PX 0.00102 0.00682 -0.01988 -0.00345 -0.00105 11 1PY 0.01075 0.00976 0.01855 -0.00086 0.01616 12 1PZ 0.00027 0.00118 0.00250 0.01182 0.00111 13 4 C 1S 0.28973 0.07145 0.48645 0.00133 0.00148 14 1PX -0.08787 0.09663 -0.11889 0.08884 0.00968 15 1PY -0.48411 -0.12465 -0.62645 -0.01494 0.00533 16 1PZ 0.00185 0.08810 -0.01494 0.64336 -0.00113 17 5 H 1S 0.57069 0.60896 -0.50453 -0.11368 -0.01935 18 6 H 1S -0.01550 0.01535 0.00254 -0.00151 0.56956 19 7 H 1S 0.04405 0.00824 0.06302 0.00162 0.00871 20 8 H 1S -0.01830 0.00078 -0.01912 -0.00009 0.04397 21 9 O 1S -0.00042 -0.00021 0.00035 -0.00772 0.00444 22 1PX -0.00260 -0.00418 0.00007 -0.03575 -0.00041 23 1PY 0.00196 -0.00079 -0.00022 0.00615 0.00331 24 1PZ 0.00063 -0.00539 0.00005 -0.02552 0.00068 25 10 S 1S -0.00100 0.00027 0.00020 -0.01229 0.00847 26 1PX -0.00242 0.00309 0.00026 0.00154 0.01781 27 1PY 0.00212 -0.00338 -0.00112 0.00839 -0.01255 28 1PZ -0.00557 0.01099 0.00186 0.00461 0.02643 29 1D 0 0.00066 -0.00150 -0.00011 -0.00274 -0.00327 30 1D+1 -0.00150 0.00262 0.00093 -0.00142 0.00797 31 1D-1 0.00111 -0.00243 -0.00037 -0.00508 -0.00268 32 1D+2 0.00102 -0.00251 -0.00059 0.00080 0.00014 33 1D-2 0.00049 -0.00142 -0.00045 -0.00222 -0.00582 34 11 O 1S 0.00078 -0.00150 -0.00040 0.00121 -0.00199 35 1PX 0.00406 -0.00669 -0.00181 0.00228 -0.01529 36 1PY -0.00206 0.00236 0.00122 -0.00726 0.00617 37 1PZ 0.00058 -0.00137 0.00004 -0.00656 -0.00490 38 12 C 1S -0.02414 0.00965 -0.01142 -0.00565 -0.00729 39 1PX -0.01388 -0.01084 -0.01593 -0.04795 0.00033 40 1PY 0.00895 -0.01417 -0.01020 0.00467 0.01138 41 1PZ 0.00270 -0.05157 0.01264 -0.31890 0.00020 42 13 C 1S -0.00348 0.01905 -0.00251 -0.00405 0.29878 43 1PX 0.00083 0.00317 0.00646 0.00095 0.36348 44 1PY 0.00211 -0.02320 0.00670 0.00321 -0.30480 45 1PZ 0.00053 -0.00207 -0.00069 0.00172 -0.07176 46 14 C 1S 0.00424 -0.00058 -0.00069 0.01039 0.01972 47 1PX 0.00619 -0.00372 0.00140 -0.01371 0.03117 48 1PY -0.00733 0.00082 -0.00187 -0.01354 -0.02437 49 1PZ -0.00150 0.00275 -0.00010 0.00825 0.00023 50 15 H 1S -0.00134 -0.00080 0.00145 -0.01514 -0.00688 51 16 H 1S -0.00184 0.00704 -0.00213 0.03715 0.00055 52 17 C 1S 0.02445 -0.03496 -0.01127 0.01159 -0.01946 53 1PX 0.03577 -0.05223 -0.01876 -0.00378 -0.02856 54 1PY 0.00762 -0.01347 -0.00345 0.00816 0.01673 55 1PZ -0.00907 0.01023 0.00463 -0.02088 0.00968 56 18 H 1S 0.00446 -0.00639 -0.00041 0.00188 -0.01528 57 19 H 1S -0.00093 0.00033 0.00034 -0.00570 0.01619 6 7 8 9 10 6 1PX 0.98624 7 1PY 0.01659 1.07083 8 1PZ 0.01040 -0.00142 1.04091 9 3 C 1S -0.00642 -0.01547 -0.00019 1.10614 10 1PX -0.02812 0.00444 -0.04662 0.01503 0.97080 11 1PY 0.00742 0.00832 0.00450 0.06988 0.01047 12 1PZ -0.05068 0.00864 -0.32037 -0.00344 0.00688 13 4 C 1S -0.00388 -0.01086 0.00018 0.29172 0.36886 14 1PX 0.01284 -0.00691 -0.00490 -0.38272 -0.31636 15 1PY 0.02372 0.01677 -0.00269 0.30538 0.36009 16 1PZ -0.00348 0.00185 -0.01227 0.07026 0.16708 17 5 H 1S -0.01752 -0.01062 0.00307 0.04414 0.04672 18 6 H 1S -0.12516 -0.78827 0.00092 0.00948 -0.00149 19 7 H 1S 0.00126 0.00404 0.00045 0.57018 0.12794 20 8 H 1S 0.05755 0.02486 -0.00913 -0.01888 -0.01084 21 9 O 1S -0.00499 0.00526 0.00584 0.00749 -0.00794 22 1PX 0.00177 -0.00021 0.00426 0.02666 -0.02216 23 1PY -0.00344 0.00001 -0.00373 -0.00364 0.00221 24 1PZ -0.00196 0.00361 -0.00286 0.01891 -0.01851 25 10 S 1S -0.00906 0.00521 0.00940 0.00494 -0.00500 26 1PX -0.00998 0.00983 0.03877 0.00462 -0.00752 27 1PY 0.01228 -0.01159 -0.02698 -0.00545 0.00458 28 1PZ -0.02327 0.01660 0.04767 -0.00323 0.00255 29 1D 0 0.00156 -0.00274 -0.01296 0.00125 -0.00069 30 1D+1 -0.00760 0.00489 0.00725 -0.00067 0.00166 31 1D-1 0.00236 -0.00132 -0.00313 0.00295 -0.00297 32 1D+2 0.00327 -0.00168 0.00158 0.00411 -0.00518 33 1D-2 0.00430 -0.00460 -0.01043 0.00043 -0.00092 34 11 O 1S 0.00306 -0.00150 -0.00074 0.00088 -0.00141 35 1PX 0.01399 -0.01001 -0.02260 0.00138 -0.00202 36 1PY -0.00581 0.00639 0.01304 0.00347 -0.00170 37 1PZ 0.00197 -0.00285 -0.01211 -0.00021 0.00143 38 12 C 1S 0.01083 -0.01917 -0.00198 0.29978 -0.46436 39 1PX 0.00278 0.01834 0.00090 0.44232 -0.50930 40 1PY -0.02041 0.02080 0.00275 0.17195 -0.25397 41 1PZ 0.00035 -0.00305 0.00809 -0.07142 0.18660 42 13 C 1S -0.38488 0.31683 0.07158 -0.00650 0.01507 43 1PX -0.30342 0.34802 0.17399 -0.00005 -0.00068 44 1PY 0.36341 -0.19170 -0.08019 -0.00473 0.01624 45 1PZ 0.17187 -0.08211 0.61947 -0.00396 0.00631 46 14 C 1S -0.02325 0.02153 0.00163 -0.02375 0.01908 47 1PX -0.03599 0.03318 0.01443 -0.01814 0.01520 48 1PY 0.02783 -0.02250 -0.00272 -0.00110 -0.01873 49 1PZ -0.00035 0.00039 -0.00177 0.01534 -0.01627 50 15 H 1S 0.00829 -0.00786 0.00080 -0.01305 0.01512 51 16 H 1S -0.00025 0.00038 -0.00169 0.02535 -0.03925 52 17 C 1S 0.01932 0.00648 -0.00394 0.02000 -0.02941 53 1PX 0.02791 -0.02236 -0.00643 0.03588 -0.05137 54 1PY 0.00590 -0.00487 -0.00459 0.01519 -0.02045 55 1PZ -0.01754 0.00281 -0.04442 -0.00375 0.00531 56 18 H 1S 0.01430 -0.01760 0.01615 -0.00527 0.00767 57 19 H 1S -0.02707 0.01579 -0.06444 0.00292 -0.00427 11 12 13 14 15 11 1PY 1.06288 12 1PZ 0.00078 0.98361 13 4 C 1S -0.31753 -0.06395 1.10544 14 1PX 0.35657 0.16402 0.06650 1.05416 15 1PY -0.19647 -0.07660 0.02316 0.03081 0.98838 16 1PZ -0.07515 0.64449 -0.00940 -0.00491 -0.00608 17 5 H 1S -0.04192 -0.00746 -0.01889 0.00595 0.02058 18 6 H 1S -0.00483 -0.00055 0.04384 -0.01222 -0.06250 19 7 H 1S 0.78795 -0.00804 -0.01700 0.01564 -0.01028 20 8 H 1S 0.01499 0.00063 0.57114 0.73735 0.28347 21 9 O 1S -0.00111 0.01496 -0.00028 -0.00027 0.00051 22 1PX -0.01133 0.05880 -0.00885 0.01087 -0.00833 23 1PY 0.00223 -0.01001 0.00453 -0.00461 0.00388 24 1PZ -0.00403 0.03976 -0.00209 0.00428 -0.00160 25 10 S 1S -0.00292 0.01058 -0.00043 0.00029 0.00006 26 1PX -0.00461 0.00361 -0.00166 -0.00158 -0.00024 27 1PY -0.00158 -0.00882 0.00195 0.00095 -0.00030 28 1PZ -0.00095 -0.00540 0.00004 -0.00650 0.00282 29 1D 0 0.00044 0.00188 0.00005 0.00156 -0.00056 30 1D+1 0.00033 0.00078 0.00065 -0.00186 0.00119 31 1D-1 -0.00044 0.00586 -0.00008 0.00073 -0.00034 32 1D+2 -0.00196 0.00378 -0.00061 0.00108 -0.00115 33 1D-2 -0.00058 0.00124 -0.00066 0.00207 -0.00131 34 11 O 1S -0.00047 0.00027 -0.00020 0.00057 -0.00048 35 1PX 0.00041 -0.00125 0.00018 0.00290 -0.00158 36 1PY 0.00038 0.01072 -0.00183 0.00037 -0.00030 37 1PZ 0.00083 0.00295 0.00063 0.00088 0.00012 38 12 C 1S -0.17960 0.07739 -0.00170 0.01681 -0.00254 39 1PX -0.24421 0.17754 -0.00331 0.01330 -0.01041 40 1PY 0.01153 0.03472 -0.00056 0.02062 0.00395 41 1PZ 0.03131 0.62681 0.00089 -0.00448 0.00233 42 13 C 1S 0.01492 -0.00080 -0.02494 0.01483 0.00753 43 1PX -0.01532 0.00010 -0.01492 -0.00335 0.01340 44 1PY 0.01420 -0.00155 -0.00432 0.01123 -0.01949 45 1PZ 0.00287 0.00490 0.00330 -0.05375 0.00669 46 14 C 1S -0.01128 -0.01825 0.02546 -0.03117 0.02297 47 1PX 0.00577 0.01904 0.03026 -0.03545 0.02908 48 1PY -0.00704 0.02233 -0.02007 0.02633 -0.01937 49 1PZ -0.00060 -0.00727 -0.00755 0.00674 -0.00633 50 15 H 1S 0.01029 0.01939 0.00247 -0.00334 0.00052 51 16 H 1S -0.00885 -0.05208 -0.00501 0.00616 -0.00459 52 17 C 1S -0.01363 -0.00002 0.00444 -0.00224 0.00144 53 1PX -0.02188 0.01148 0.00776 -0.00159 -0.00157 54 1PY -0.00740 -0.00072 0.00511 -0.00258 -0.00083 55 1PZ 0.00320 -0.00470 -0.00234 0.00718 -0.00201 56 18 H 1S 0.00357 0.00008 -0.00062 -0.00124 -0.00116 57 19 H 1S -0.00154 -0.00155 -0.00122 0.00868 -0.00088 16 17 18 19 20 16 1PZ 1.01909 17 5 H 1S -0.00092 0.85399 18 6 H 1S -0.00010 -0.01339 0.84607 19 7 H 1S -0.00411 -0.01328 0.00976 0.85088 20 8 H 1S -0.11212 -0.01263 -0.01219 -0.01302 0.84898 21 9 O 1S -0.00811 0.00108 -0.00141 0.00002 0.00113 22 1PX -0.00387 -0.00079 -0.00020 0.00461 0.00608 23 1PY 0.00330 0.00038 -0.00067 -0.00383 -0.00156 24 1PZ 0.00060 -0.00018 -0.00323 0.00118 0.00358 25 10 S 1S -0.00126 0.00160 0.00002 -0.00086 0.00078 26 1PX -0.02459 0.00263 0.00276 -0.00134 0.00142 27 1PY 0.02181 -0.00307 0.00108 -0.00031 -0.00094 28 1PZ -0.03305 0.00636 0.00328 -0.00256 -0.00136 29 1D 0 0.00888 -0.00088 -0.00038 0.00039 0.00017 30 1D+1 -0.00362 0.00175 0.00058 -0.00090 -0.00074 31 1D-1 0.00070 -0.00067 -0.00118 -0.00002 0.00069 32 1D+2 -0.00243 -0.00106 0.00000 -0.00048 0.00115 33 1D-2 0.00632 -0.00112 0.00023 0.00103 0.00044 34 11 O 1S 0.00022 -0.00077 -0.00012 0.00018 0.00044 35 1PX 0.01375 -0.00399 -0.00204 0.00111 0.00087 36 1PY -0.01044 0.00177 0.00012 0.00087 0.00060 37 1PZ 0.01092 -0.00071 -0.00114 0.00016 -0.00035 38 12 C 1S -0.00440 0.00697 0.04458 -0.01483 0.04639 39 1PX -0.00496 0.00584 -0.01143 -0.02631 0.05659 40 1PY -0.00338 -0.00320 -0.06059 -0.00104 0.02345 41 1PZ -0.01733 -0.00118 0.00152 0.00401 -0.00911 42 13 C 1S -0.00145 0.04727 -0.01275 0.04575 0.00709 43 1PX -0.05696 0.04512 -0.02381 0.00707 0.00755 44 1PY 0.00442 -0.04060 0.00488 0.06073 0.00259 45 1PZ -0.31730 -0.00940 0.00469 -0.00067 -0.00191 46 14 C 1S 0.01098 0.00580 -0.00692 -0.01433 -0.00833 47 1PX -0.00252 0.00836 -0.01119 -0.01231 -0.00904 48 1PY -0.00793 -0.00499 0.00892 0.01353 0.00818 49 1PZ -0.01771 -0.00064 -0.00027 0.00307 0.00357 50 15 H 1S 0.00035 -0.00036 0.00750 0.02123 -0.00246 51 16 H 1S -0.00380 -0.00010 0.00062 0.00434 0.00495 52 17 C 1S 0.00104 -0.00763 -0.01352 -0.00840 0.00549 53 1PX 0.00249 -0.01363 -0.01549 -0.01301 0.00947 54 1PY 0.00159 -0.00351 -0.00772 -0.00751 0.00213 55 1PZ 0.03305 0.00343 0.00444 0.00289 -0.00136 56 18 H 1S -0.01271 -0.00367 0.02113 0.00698 0.00008 57 19 H 1S 0.04526 0.00262 0.00218 0.00030 0.00090 21 22 23 24 25 21 9 O 1S 1.86895 22 1PX -0.09618 1.57545 23 1PY 0.11114 -0.19916 1.51705 24 1PZ -0.18106 -0.24564 0.02012 1.60070 25 10 S 1S 0.00039 -0.11402 -0.13776 0.02617 1.84000 26 1PX 0.09490 0.10628 -0.35764 -0.00187 -0.01399 27 1PY 0.24717 -0.27156 -0.56816 0.15121 -0.10065 28 1PZ 0.01440 -0.05280 -0.08586 0.24756 -0.32773 29 1D 0 -0.03767 0.04225 0.14341 -0.05812 0.06974 30 1D+1 -0.01911 -0.07524 0.06554 0.09285 0.03817 31 1D-1 -0.04389 0.00185 0.06912 0.08032 0.03850 32 1D+2 -0.02249 0.15007 0.02697 -0.07351 -0.04811 33 1D-2 0.03875 0.01604 -0.24856 0.04154 -0.02281 34 11 O 1S 0.01600 0.04196 -0.03664 -0.04050 0.08062 35 1PX -0.00398 0.08924 0.06682 -0.12778 0.24179 36 1PY -0.11068 0.08323 0.19539 -0.09760 0.03456 37 1PZ -0.03558 -0.07035 0.08932 0.00741 -0.07203 38 12 C 1S 0.01112 -0.06151 0.04330 0.01275 -0.00207 39 1PX -0.00526 0.05353 -0.03770 -0.00427 -0.00256 40 1PY 0.01881 -0.05130 0.04148 0.01423 0.00446 41 1PZ 0.03060 -0.02192 0.01615 0.00837 -0.00087 42 13 C 1S -0.01040 -0.01523 0.02002 -0.01268 -0.00052 43 1PX 0.00985 0.01798 -0.02193 0.00724 0.00505 44 1PY -0.00575 -0.00871 -0.00791 -0.01739 -0.00783 45 1PZ 0.01031 0.05228 0.00305 0.03972 0.02939 46 14 C 1S 0.07891 0.28105 0.06977 0.25026 0.04911 47 1PX -0.21397 -0.31600 -0.13959 -0.45804 -0.07687 48 1PY -0.09512 -0.21384 0.07486 -0.19226 -0.02149 49 1PZ -0.18517 -0.40118 -0.10760 -0.28721 -0.07646 50 15 H 1S -0.01214 -0.00092 -0.00122 -0.00186 0.01626 51 16 H 1S 0.02393 0.03199 -0.00322 -0.08145 -0.00754 52 17 C 1S 0.01854 -0.01704 0.03252 -0.02093 0.07591 53 1PX -0.03147 0.01622 -0.04480 0.02826 -0.13323 54 1PY 0.00260 0.00304 0.06920 -0.03436 0.11373 55 1PZ -0.02641 0.01284 -0.02964 0.00033 -0.09070 56 18 H 1S 0.01543 -0.00942 -0.04751 0.02247 -0.00849 57 19 H 1S -0.00537 0.00124 0.00354 -0.02482 0.02714 26 27 28 29 30 26 1PX 0.75963 27 1PY -0.01878 0.76527 28 1PZ 0.09623 0.05294 1.05831 29 1D 0 -0.02494 -0.04383 -0.04994 0.08064 30 1D+1 0.12376 -0.04922 -0.09936 -0.01319 0.07201 31 1D-1 -0.03187 0.04756 -0.05119 0.02137 0.00832 32 1D+2 -0.06857 -0.04191 0.09253 -0.02855 -0.02381 33 1D-2 -0.01563 0.04036 -0.02417 -0.01570 -0.03176 34 11 O 1S -0.27713 0.01052 0.22217 -0.00003 -0.06151 35 1PX -0.24881 0.08122 0.63117 0.18250 -0.23910 36 1PY 0.04814 0.52911 -0.00531 0.04280 0.04849 37 1PZ 0.54737 -0.04172 -0.14468 0.25125 0.07294 38 12 C 1S -0.02340 -0.00225 -0.00912 0.00424 0.00523 39 1PX 0.02445 -0.01106 0.01106 -0.00515 -0.00820 40 1PY -0.00913 -0.00932 0.01573 0.00030 0.01241 41 1PZ 0.02464 -0.04940 0.05078 -0.01065 0.00901 42 13 C 1S 0.01714 0.01420 -0.01221 0.00021 -0.00978 43 1PX -0.02815 -0.02211 0.02496 0.00119 0.01173 44 1PY 0.00707 0.00731 0.00919 -0.00296 0.00261 45 1PZ -0.01892 -0.01007 -0.01374 0.00941 0.00162 46 14 C 1S 0.01384 0.02374 -0.02381 0.00778 0.00442 47 1PX 0.00746 0.04819 0.04831 -0.02477 -0.01397 48 1PY 0.01097 0.05305 0.02140 -0.01513 -0.00860 49 1PZ -0.00093 0.01327 0.02182 -0.01397 -0.01493 50 15 H 1S 0.04134 0.09229 0.02842 -0.01954 -0.00425 51 16 H 1S 0.00677 -0.00812 -0.02758 0.01001 -0.01562 52 17 C 1S 0.26424 -0.17226 0.24753 -0.05111 0.05646 53 1PX -0.27527 0.23410 -0.35119 0.05786 -0.08579 54 1PY 0.28771 -0.08266 0.28160 -0.03681 0.08038 55 1PZ -0.29071 0.19616 -0.18207 0.08478 -0.01934 56 18 H 1S -0.00462 -0.05411 -0.01834 -0.01695 -0.02284 57 19 H 1S -0.02302 0.01248 0.02373 0.02941 0.02977 31 32 33 34 35 31 1D-1 0.03072 32 1D+2 -0.00810 0.06389 33 1D-2 -0.03067 -0.02069 0.10893 34 11 O 1S -0.00296 0.03935 0.00408 1.88471 35 1PX 0.00774 0.01867 0.02950 -0.21282 1.46094 36 1PY 0.16415 0.04797 -0.32790 0.00316 -0.02960 37 1PZ 0.04461 -0.24199 0.00587 0.16655 0.20340 38 12 C 1S 0.00342 -0.01166 -0.00824 -0.00287 0.00148 39 1PX -0.00135 0.01268 0.00754 0.00345 -0.00051 40 1PY 0.00307 -0.00423 -0.01238 -0.00448 -0.00996 41 1PZ 0.00162 0.00260 -0.01483 -0.00259 -0.01988 42 13 C 1S 0.00482 0.01458 0.00510 0.00837 0.02094 43 1PX -0.00787 -0.02939 -0.00202 -0.01356 -0.02995 44 1PY -0.00758 -0.00448 0.00003 -0.00103 -0.01079 45 1PZ 0.01197 -0.00411 0.00835 -0.00463 0.00061 46 14 C 1S 0.01534 0.00372 0.00724 -0.00107 -0.01182 47 1PX -0.04340 -0.01250 0.00590 0.00446 0.00873 48 1PY -0.02574 -0.00831 0.00504 0.00073 -0.00514 49 1PZ -0.03187 -0.00683 0.00156 0.00533 0.01205 50 15 H 1S -0.01522 -0.00829 0.02242 0.00177 -0.01584 51 16 H 1S -0.00756 0.01256 -0.00098 0.00796 0.02588 52 17 C 1S -0.03272 0.03670 -0.07236 0.00225 -0.10293 53 1PX 0.05286 -0.01722 0.09112 0.00922 0.13692 54 1PY -0.02541 0.07603 -0.05968 0.00081 -0.11976 55 1PZ 0.01574 -0.04707 0.08871 -0.02110 0.06430 56 18 H 1S -0.00288 -0.02633 -0.00997 0.00643 0.02652 57 19 H 1S -0.01185 -0.01394 0.01282 -0.00863 -0.03186 36 37 38 39 40 36 1PY 1.69746 37 1PZ -0.00453 1.65650 38 12 C 1S -0.00073 0.00885 1.10299 39 1PX 0.00615 -0.01217 -0.01688 0.97870 40 1PY -0.00058 0.00536 0.01431 0.00111 0.98170 41 1PZ 0.01800 -0.01313 0.01260 0.00518 0.00444 42 13 C 1S -0.02066 -0.00934 0.30183 -0.08716 -0.48381 43 1PX 0.02447 0.01574 0.07119 0.10553 -0.10969 44 1PY 0.00301 -0.00427 0.48308 -0.12783 -0.61240 45 1PZ 0.00259 0.01778 0.00573 0.07879 -0.00299 46 14 C 1S 0.01039 0.00642 0.24840 -0.34165 0.26797 47 1PX -0.05032 -0.02555 0.37205 -0.36206 0.37937 48 1PY -0.03664 -0.00813 -0.30910 0.37671 -0.21635 49 1PZ -0.04070 -0.02044 -0.06193 0.08605 -0.05379 50 15 H 1S -0.03728 -0.00875 -0.01130 0.01982 -0.00595 51 16 H 1S 0.01017 -0.00448 -0.01646 0.02301 -0.02217 52 17 C 1S 0.06056 -0.08476 -0.01199 0.00453 0.02046 53 1PX -0.06002 0.07969 -0.02078 0.01402 0.03168 54 1PY 0.02331 -0.07814 -0.01992 -0.00858 0.03178 55 1PZ -0.05819 0.07944 -0.00322 -0.00387 -0.00805 56 18 H 1S 0.03059 -0.00317 0.03898 -0.00757 -0.05011 57 19 H 1S -0.00756 0.02102 0.00001 -0.00826 -0.00484 41 42 43 44 45 41 1PZ 1.03895 42 13 C 1S 0.00463 1.08015 43 1PX 0.09235 0.00896 0.91837 44 1PY -0.00235 0.00235 -0.01562 0.94807 45 1PZ 0.63346 -0.00226 0.00821 0.00319 0.96042 46 14 C 1S 0.03490 -0.00794 -0.00206 -0.01032 -0.01623 47 1PX 0.09543 -0.01704 0.00798 -0.03261 0.01895 48 1PY -0.04706 0.01557 0.02143 0.02057 0.01626 49 1PZ 0.14174 -0.01002 0.00234 -0.00813 -0.01229 50 15 H 1S -0.01405 0.03706 0.01158 0.05018 0.02153 51 16 H 1S 0.02147 -0.00053 -0.00715 0.00465 -0.05637 52 17 C 1S -0.00150 0.25088 -0.40954 -0.14830 0.05079 53 1PX -0.00505 0.45226 -0.55645 -0.26052 0.15059 54 1PY 0.00259 0.17474 -0.25944 -0.00243 0.02370 55 1PZ -0.05015 -0.09135 0.15037 0.04379 0.14931 56 18 H 1S 0.01892 0.00520 -0.00587 -0.01440 -0.01159 57 19 H 1S -0.06885 0.00882 -0.00665 -0.00313 0.04784 46 47 48 49 50 46 14 C 1S 1.09755 47 1PX 0.04391 0.88129 48 1PY 0.06981 -0.00175 1.04553 49 1PZ 0.08330 -0.13595 -0.08630 0.99365 50 15 H 1S 0.52454 0.18205 0.76584 -0.24462 0.84572 51 16 H 1S 0.53382 -0.32218 -0.03965 0.75386 0.00325 52 17 C 1S -0.02881 0.01746 0.01914 0.02120 0.00703 53 1PX 0.01400 -0.05327 -0.00451 -0.03300 0.00103 54 1PY -0.02361 0.01338 0.00660 0.02542 -0.00250 55 1PZ 0.02026 -0.02907 -0.02204 -0.03919 -0.00141 56 18 H 1S 0.00751 0.00384 0.00091 0.00343 0.00759 57 19 H 1S 0.00640 -0.01074 -0.01164 -0.00420 -0.00197 51 52 53 54 55 51 16 H 1S 0.86360 52 17 C 1S 0.00497 1.13508 53 1PX -0.00319 -0.06494 1.09194 54 1PY 0.01214 0.01094 -0.04077 1.18134 55 1PZ 0.00419 -0.01096 0.01001 0.02501 1.20305 56 18 H 1S -0.00083 0.50819 -0.06579 -0.79380 -0.22867 57 19 H 1S 0.01976 0.50291 -0.17974 0.07030 0.80124 56 57 56 18 H 1S 0.81069 57 19 H 1S 0.05080 0.79209 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10538 2 1PX 0.00000 1.02018 3 1PY 0.00000 0.00000 1.00730 4 1PZ 0.00000 0.00000 0.00000 0.97797 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10869 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 30 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 6 7 8 9 10 6 1PX 0.98624 7 1PY 0.00000 1.07083 8 1PZ 0.00000 0.00000 1.04091 9 3 C 1S 0.00000 0.00000 0.00000 1.10614 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97080 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 30 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 11 12 13 14 15 11 1PY 1.06288 12 1PZ 0.00000 0.98361 13 4 C 1S 0.00000 0.00000 1.10544 14 1PX 0.00000 0.00000 0.00000 1.05416 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98838 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 30 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 16 17 18 19 20 16 1PZ 1.01909 17 5 H 1S 0.00000 0.85399 18 6 H 1S 0.00000 0.00000 0.84607 19 7 H 1S 0.00000 0.00000 0.00000 0.85088 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84898 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 30 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 21 22 23 24 25 21 9 O 1S 1.86895 22 1PX 0.00000 1.57545 23 1PY 0.00000 0.00000 1.51705 24 1PZ 0.00000 0.00000 0.00000 1.60070 25 10 S 1S 0.00000 0.00000 0.00000 0.00000 1.84000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 30 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 26 27 28 29 30 26 1PX 0.75963 27 1PY 0.00000 0.76527 28 1PZ 0.00000 0.00000 1.05831 29 1D 0 0.00000 0.00000 0.00000 0.08064 30 1D+1 0.00000 0.00000 0.00000 0.00000 0.07201 31 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 34 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 31 32 33 34 35 31 1D-1 0.03072 32 1D+2 0.00000 0.06389 33 1D-2 0.00000 0.00000 0.10893 34 11 O 1S 0.00000 0.00000 0.00000 1.88471 35 1PX 0.00000 0.00000 0.00000 0.00000 1.46094 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 1PY 1.69746 37 1PZ 0.00000 1.65650 38 12 C 1S 0.00000 0.00000 1.10299 39 1PX 0.00000 0.00000 0.00000 0.97870 40 1PY 0.00000 0.00000 0.00000 0.00000 0.98170 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.03895 42 13 C 1S 0.00000 1.08015 43 1PX 0.00000 0.00000 0.91837 44 1PY 0.00000 0.00000 0.00000 0.94807 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.96042 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 14 C 1S 1.09755 47 1PX 0.00000 0.88129 48 1PY 0.00000 0.00000 1.04553 49 1PZ 0.00000 0.00000 0.00000 0.99365 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84572 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 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 16 H 1S 0.86360 52 17 C 1S 0.00000 1.13508 53 1PX 0.00000 0.00000 1.09194 54 1PY 0.00000 0.00000 0.00000 1.18134 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.20305 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 0.81069 57 19 H 1S 0.00000 0.79209 Gross orbital populations: 1 1 1 C 1S 1.10538 2 1PX 1.02018 3 1PY 1.00730 4 1PZ 0.97797 5 2 C 1S 1.10869 6 1PX 0.98624 7 1PY 1.07083 8 1PZ 1.04091 9 3 C 1S 1.10614 10 1PX 0.97080 11 1PY 1.06288 12 1PZ 0.98361 13 4 C 1S 1.10544 14 1PX 1.05416 15 1PY 0.98838 16 1PZ 1.01909 17 5 H 1S 0.85399 18 6 H 1S 0.84607 19 7 H 1S 0.85088 20 8 H 1S 0.84898 21 9 O 1S 1.86895 22 1PX 1.57545 23 1PY 1.51705 24 1PZ 1.60070 25 10 S 1S 1.84000 26 1PX 0.75963 27 1PY 0.76527 28 1PZ 1.05831 29 1D 0 0.08064 30 1D+1 0.07201 31 1D-1 0.03072 32 1D+2 0.06389 33 1D-2 0.10893 34 11 O 1S 1.88471 35 1PX 1.46094 36 1PY 1.69746 37 1PZ 1.65650 38 12 C 1S 1.10299 39 1PX 0.97870 40 1PY 0.98170 41 1PZ 1.03895 42 13 C 1S 1.08015 43 1PX 0.91837 44 1PY 0.94807 45 1PZ 0.96042 46 14 C 1S 1.09755 47 1PX 0.88129 48 1PY 1.04553 49 1PZ 0.99365 50 15 H 1S 0.84572 51 16 H 1S 0.86360 52 17 C 1S 1.13508 53 1PX 1.09194 54 1PY 1.18134 55 1PZ 1.20305 56 18 H 1S 0.81069 57 19 H 1S 0.79209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206676 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.123435 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167083 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853986 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846067 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848978 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.562150 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 4.779398 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.699612 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.102346 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.907017 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.018025 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845719 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.863603 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611402 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810688 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 H 0.000000 8 H 0.000000 9 O 0.000000 10 S 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.792093 Mulliken charges: 1 1 C -0.110839 2 C -0.206676 3 C -0.123435 4 C -0.167083 5 H 0.146014 6 H 0.153933 7 H 0.149115 8 H 0.151022 9 O -0.562150 10 S 1.220602 11 O -0.699612 12 C -0.102346 13 C 0.092983 14 C -0.018025 15 H 0.154281 16 H 0.136397 17 C -0.611402 18 H 0.189312 19 H 0.207907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035176 2 C -0.052744 3 C 0.025681 4 C -0.016061 9 O -0.562150 10 S 1.220602 11 O -0.699612 12 C -0.102346 13 C 0.092983 14 C 0.272654 17 C -0.214183 APT charges: 1 1 C -0.110839 2 C -0.206676 3 C -0.123435 4 C -0.167083 5 H 0.146014 6 H 0.153933 7 H 0.149115 8 H 0.151022 9 O -0.562150 10 S 1.220602 11 O -0.699612 12 C -0.102346 13 C 0.092983 14 C -0.018025 15 H 0.154281 16 H 0.136397 17 C -0.611402 18 H 0.189312 19 H 0.207907 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035176 2 C -0.052744 3 C 0.025681 4 C -0.016061 9 O -0.562150 10 S 1.220602 11 O -0.699612 12 C -0.102346 13 C 0.092983 14 C 0.272654 17 C -0.214183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0452 Y= -0.9982 Z= -0.6138 Tot= 4.2115 N-N= 3.410667594915D+02 E-N=-6.103377349036D+02 KE=-3.436847971217D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159760 -0.937889 2 O -1.112294 -1.079595 3 O -1.071541 -0.938548 4 O -1.004083 -0.990069 5 O -0.982657 -0.936464 6 O -0.916753 -0.876758 7 O -0.870834 -0.846040 8 O -0.806704 -0.727211 9 O -0.787762 -0.760763 10 O -0.716875 -0.689344 11 O -0.653528 -0.585869 12 O -0.621494 -0.559815 13 O -0.610648 -0.550943 14 O -0.586608 -0.584599 15 O -0.563173 -0.500542 16 O -0.544525 -0.497310 17 O -0.535538 -0.492255 18 O -0.527465 -0.491689 19 O -0.518536 -0.446861 20 O -0.494398 -0.437370 21 O -0.476437 -0.434498 22 O -0.468014 -0.421066 23 O -0.456272 -0.360014 24 O -0.448989 -0.416119 25 O -0.406938 -0.292103 26 O -0.399256 -0.282677 27 O -0.366315 -0.388642 28 O -0.359073 -0.383914 29 O -0.326052 -0.275271 30 V -0.005194 -0.252429 31 V -0.002215 -0.275475 32 V 0.010353 -0.147060 33 V 0.030734 -0.158007 34 V 0.044785 -0.116268 35 V 0.083326 -0.234825 36 V 0.112775 -0.148425 37 V 0.123378 -0.197966 38 V 0.133293 -0.196823 39 V 0.156985 -0.230158 40 V 0.164072 -0.217076 41 V 0.168722 -0.170913 42 V 0.173510 -0.205782 43 V 0.175710 -0.223077 44 V 0.183136 -0.228183 45 V 0.190264 -0.240749 46 V 0.195213 -0.245289 47 V 0.199050 -0.258036 48 V 0.204284 -0.250296 49 V 0.207757 -0.123940 50 V 0.209971 -0.213517 51 V 0.213682 -0.148751 52 V 0.215012 -0.226643 53 V 0.217785 -0.228647 54 V 0.221410 -0.192293 55 V 0.230005 -0.123154 56 V 0.234150 -0.106424 57 V 0.266205 -0.030337 Total kinetic energy from orbitals=-3.436847971217D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.394 5.621 95.101 -11.358 -2.423 30.589 This type of calculation cannot be archived. THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 2 minutes 43.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 02 16:03:41 2018.