Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7568. 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 19-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.81761 -1.07124 0.06489 C 1.586 -1.39166 0.63653 C 0.53578 -0.45907 0.62376 C 0.72864 0.80045 0.02497 C 1.96905 1.10897 -0.5541 C 3.01059 0.18057 -0.53083 H 3.62822 -1.7985 0.07688 H 1.43635 -2.37059 1.08814 H 2.12104 2.07747 -1.02951 H 3.96995 0.427 -0.98192 S -2.08514 -0.29019 0.00736 O -1.70064 1.33616 -0.04396 C -0.357 1.83638 0.00171 H -0.32936 2.45924 0.92164 H -0.28619 2.49461 -0.89006 C -0.78862 -0.80156 1.20261 H -0.88995 -1.87835 1.42398 H -0.96172 -0.26956 2.15669 O -1.80766 -0.98021 -1.24753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,7) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,8) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,16) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,13) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,9) 1.0895 estimate D2E/DX2 ! ! R12 R(6,10) 1.0884 estimate D2E/DX2 ! ! R13 R(11,12) 1.672 estimate D2E/DX2 ! ! R14 R(11,16) 1.8361 estimate D2E/DX2 ! ! R15 R(11,19) 1.4587 estimate D2E/DX2 ! ! R16 R(12,13) 1.4345 estimate D2E/DX2 ! ! R17 R(13,14) 1.1113 estimate D2E/DX2 ! ! R18 R(13,15) 1.1106 estimate D2E/DX2 ! ! R19 R(16,17) 1.104 estimate D2E/DX2 ! ! R20 R(16,18) 1.106 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1002 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9466 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9522 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2562 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8654 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.8771 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6985 estimate D2E/DX2 ! ! A8 A(2,3,16) 120.6665 estimate D2E/DX2 ! ! A9 A(4,3,16) 119.6136 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5568 estimate D2E/DX2 ! ! A11 A(3,4,13) 121.6699 estimate D2E/DX2 ! ! A12 A(5,4,13) 118.7695 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4387 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9208 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.64 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9473 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0277 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0235 estimate D2E/DX2 ! ! A19 A(12,11,16) 97.3834 estimate D2E/DX2 ! ! A20 A(12,11,19) 112.9529 estimate D2E/DX2 ! ! A21 A(16,11,19) 107.0949 estimate D2E/DX2 ! ! A22 A(11,12,13) 123.6161 estimate D2E/DX2 ! ! A23 A(4,13,12) 115.9369 estimate D2E/DX2 ! ! A24 A(4,13,14) 110.8586 estimate D2E/DX2 ! ! A25 A(4,13,15) 112.0499 estimate D2E/DX2 ! ! A26 A(12,13,14) 104.1874 estimate D2E/DX2 ! ! A27 A(12,13,15) 103.9349 estimate D2E/DX2 ! ! A28 A(14,13,15) 109.3236 estimate D2E/DX2 ! ! A29 A(3,16,11) 108.1622 estimate D2E/DX2 ! ! A30 A(3,16,17) 112.636 estimate D2E/DX2 ! ! A31 A(3,16,18) 111.3954 estimate D2E/DX2 ! ! A32 A(11,16,17) 109.7174 estimate D2E/DX2 ! ! A33 A(11,16,18) 108.4864 estimate D2E/DX2 ! ! A34 A(17,16,18) 106.3688 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3191 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.2663 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.949 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.3636 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0614 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.6191 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.5685 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0108 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.3127 estimate D2E/DX2 ! ! D10 D(1,2,3,16) 178.6229 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.2726 estimate D2E/DX2 ! ! D12 D(8,2,3,16) -0.9624 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0711 estimate D2E/DX2 ! ! D14 D(2,3,4,13) -179.2096 estimate D2E/DX2 ! ! D15 D(16,3,4,5) -178.257 estimate D2E/DX2 ! ! D16 D(16,3,4,13) 2.4623 estimate D2E/DX2 ! ! D17 D(2,3,16,11) -133.2357 estimate D2E/DX2 ! ! D18 D(2,3,16,17) -11.8026 estimate D2E/DX2 ! ! D19 D(2,3,16,18) 107.6248 estimate D2E/DX2 ! ! D20 D(4,3,16,11) 45.0759 estimate D2E/DX2 ! ! D21 D(4,3,16,17) 166.509 estimate D2E/DX2 ! ! D22 D(4,3,16,18) -74.0636 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.4519 estimate D2E/DX2 ! ! D24 D(3,4,5,9) 179.2767 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 178.8498 estimate D2E/DX2 ! ! D26 D(13,4,5,9) -1.4216 estimate D2E/DX2 ! ! D27 D(3,4,13,12) -30.9529 estimate D2E/DX2 ! ! D28 D(3,4,13,14) 87.5358 estimate D2E/DX2 ! ! D29 D(3,4,13,15) -150.026 estimate D2E/DX2 ! ! D30 D(5,4,13,12) 149.7609 estimate D2E/DX2 ! ! D31 D(5,4,13,14) -91.7504 estimate D2E/DX2 ! ! D32 D(5,4,13,15) 30.6878 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.4485 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.9937 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -179.2808 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.2769 estimate D2E/DX2 ! ! D37 D(16,11,12,13) 37.3869 estimate D2E/DX2 ! ! D38 D(19,11,12,13) -74.7474 estimate D2E/DX2 ! ! D39 D(12,11,16,3) -59.2822 estimate D2E/DX2 ! ! D40 D(12,11,16,17) 177.4977 estimate D2E/DX2 ! ! D41 D(12,11,16,18) 61.6817 estimate D2E/DX2 ! ! D42 D(19,11,16,3) 57.5426 estimate D2E/DX2 ! ! D43 D(19,11,16,17) -65.6775 estimate D2E/DX2 ! ! D44 D(19,11,16,18) 178.5065 estimate D2E/DX2 ! ! D45 D(11,12,13,4) 3.2281 estimate D2E/DX2 ! ! D46 D(11,12,13,14) -118.8691 estimate D2E/DX2 ! ! D47 D(11,12,13,15) 126.6499 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817613 -1.071238 0.064891 2 6 0 1.585997 -1.391659 0.636530 3 6 0 0.535781 -0.459072 0.623764 4 6 0 0.728637 0.800451 0.024968 5 6 0 1.969051 1.108970 -0.554097 6 6 0 3.010591 0.180573 -0.530828 7 1 0 3.628217 -1.798496 0.076875 8 1 0 1.436349 -2.370591 1.088144 9 1 0 2.121041 2.077474 -1.029508 10 1 0 3.969948 0.427001 -0.981921 11 16 0 -2.085135 -0.290187 0.007358 12 8 0 -1.700638 1.336164 -0.043962 13 6 0 -0.356998 1.836375 0.001711 14 1 0 -0.329363 2.459236 0.921642 15 1 0 -0.286188 2.494609 -0.890061 16 6 0 -0.788615 -0.801555 1.202609 17 1 0 -0.889948 -1.878347 1.423984 18 1 0 -0.961715 -0.269557 2.156688 19 8 0 -1.807658 -0.980207 -1.247531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.427724 1.404576 0.000000 4 C 2.805109 2.431958 1.407888 0.000000 5 C 2.420023 2.795974 2.429069 1.403256 0.000000 6 C 1.399697 2.421592 2.804802 2.429089 1.395445 7 H 1.089094 2.156245 3.414133 3.894199 3.406511 8 H 2.154821 1.088420 2.163464 3.418583 3.884337 9 H 3.405482 3.885465 3.417663 2.163677 1.089549 10 H 2.160651 3.407364 3.893180 3.414585 2.156781 11 S 4.964906 3.884110 2.697717 3.017800 4.325424 12 O 5.120745 4.325050 2.944537 2.488597 3.711936 13 C 4.305387 3.820789 2.540292 1.500761 2.499709 14 H 4.806426 4.310369 3.058386 2.162165 3.046922 15 H 4.822943 4.575875 3.419288 2.176538 2.668140 16 C 3.791044 2.511464 1.485389 2.501063 3.786931 17 H 4.030455 2.643341 2.165040 3.428268 4.583748 18 H 4.393362 3.171881 2.151341 2.923429 4.223515 19 O 4.808729 3.903316 3.043852 3.350043 4.371389 6 7 8 9 10 6 C 0.000000 7 H 2.160435 0.000000 8 H 3.407014 2.480775 0.000000 9 H 2.153651 4.303348 4.973785 0.000000 10 H 1.088383 2.488105 4.304743 2.478867 0.000000 11 S 5.145647 5.909502 4.230488 4.936884 6.177140 12 O 4.875255 6.183639 4.986219 4.015728 5.819097 13 C 3.790242 5.394430 4.700531 2.694850 4.655784 14 H 4.296192 5.874041 5.145162 3.155504 5.122266 15 H 4.043830 5.889676 5.527260 2.447080 4.732667 16 C 4.289912 4.665788 2.724966 4.662323 5.378238 17 H 4.824380 4.715389 2.401406 5.543843 5.892503 18 H 4.817113 5.266000 3.362565 5.016352 5.887050 19 O 5.007654 5.654413 4.232272 4.983134 5.952438 11 12 13 14 15 11 S 0.000000 12 O 1.671972 0.000000 13 C 2.740211 1.434457 0.000000 14 H 3.387916 2.018434 1.111302 0.000000 15 H 3.434627 2.014584 1.110650 1.812563 0.000000 16 C 1.836052 2.637341 2.930379 3.304938 3.936546 17 H 2.440810 3.625626 4.013235 4.402412 4.984182 18 H 2.425308 2.822624 3.073200 3.061294 4.168888 19 O 1.458721 2.612586 3.405606 4.326712 3.810118 16 17 18 19 16 C 0.000000 17 H 1.103973 0.000000 18 H 1.106007 1.769240 0.000000 19 O 2.659615 2.964092 3.579015 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823387 -0.914173 0.155673 2 6 0 -1.608965 -1.421597 -0.306951 3 6 0 -0.509630 -0.567255 -0.492418 4 6 0 -0.635853 0.804758 -0.202943 5 6 0 -1.859733 1.302790 0.269505 6 6 0 -2.950140 0.449644 0.443927 7 1 0 -3.672301 -1.581318 0.298466 8 1 0 -1.511156 -2.484764 -0.518529 9 1 0 -1.960535 2.361441 0.506601 10 1 0 -3.896296 0.843169 0.810674 11 16 0 2.114347 -0.397420 0.110556 12 8 0 1.818700 1.214621 -0.220212 13 6 0 0.504432 1.760078 -0.401431 14 1 0 0.514042 2.154355 -1.440395 15 1 0 0.466308 2.609144 0.313536 16 6 0 0.796259 -1.102611 -0.955481 17 1 0 0.839671 -2.205200 -0.921279 18 1 0 1.001488 -0.814956 -2.003521 19 8 0 1.795215 -0.763740 1.485995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720527 0.7881752 0.6593869 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.335427982876 -1.727536447384 0.294178512197 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 -3.040503955570 -2.686428254040 -0.580052949011 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 -0.963061209902 -1.071957306882 -0.930534619284 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 -1.201587608834 1.520772202409 -0.383507296839 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.514386843276 2.461916370994 0.509290597816 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.574956286426 0.849703239547 0.838900576946 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 H7 Shell 7 S 6 bf 25 - 25 -6.939642597203 -2.988257296869 0.564018541473 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 26 - 26 -2.855670700839 -4.695524125053 -0.979877329111 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 H9 Shell 9 S 6 bf 27 - 27 -3.704873666236 4.462476142280 0.957337092703 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -7.362932885956 1.593358121816 1.531951947789 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 S11 Shell 11 SPD 6 bf 29 - 37 3.995537445157 -0.751014593150 0.208921177088 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 O12 Shell 12 SP 6 bf 38 - 41 3.436845646322 2.295300250079 -0.416141065727 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 C13 Shell 13 SP 6 bf 42 - 45 0.953238160565 3.326065498720 -0.758593799575 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 H14 Shell 14 S 6 bf 46 - 46 0.971399541696 4.071140427959 -2.721951142475 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 H15 Shell 15 S 6 bf 47 - 47 0.881195113971 4.930567886386 0.592496579286 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 C16 Shell 16 SP 6 bf 48 - 51 1.504712360003 -2.083632749245 -1.805597883042 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 H17 Shell 17 S 6 bf 52 - 52 1.586747863789 -4.167223536641 -1.740965665306 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 53 - 53 1.892537271279 -1.540043058072 -3.786106681606 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 O19 Shell 19 SP 6 bf 54 - 57 3.392464495539 -1.443259799594 2.808123439302 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5170898573 Hartrees. Integral buffers will 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772086921050E-01 A.U. after 22 cycles NFock= 21 Conv=0.49D-08 -V/T= 0.9978 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60554 -0.57990 -0.56724 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11517 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17443 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.03879 0.31538 -0.19850 -0.10296 0.37634 2 1PX 0.02194 0.09700 -0.04159 0.05713 0.03213 3 1PY 0.00956 0.07478 -0.03668 -0.10402 0.00177 4 1PZ -0.00437 -0.01678 0.00614 -0.03643 -0.00979 5 2 C 1S 0.07681 0.32293 -0.16514 0.21082 0.25502 6 1PX 0.03219 -0.00439 0.03384 0.14503 -0.12126 7 1PY 0.03039 0.12373 -0.04253 0.00398 0.00505 8 1PZ -0.00084 0.02150 -0.01828 -0.04451 0.03820 9 3 C 1S 0.19459 0.34955 -0.04125 0.38891 -0.09615 10 1PX 0.05638 -0.10114 0.08503 0.08822 -0.08683 11 1PY 0.01967 0.05662 0.05001 -0.11831 -0.14885 12 1PZ 0.00798 0.03381 -0.01974 -0.05006 0.00393 13 4 C 1S 0.15491 0.37769 0.06916 -0.05801 -0.39549 14 1PX 0.04274 -0.07702 0.13682 0.08761 -0.02961 15 1PY -0.03902 -0.05921 0.06419 -0.17606 -0.08999 16 1PZ -0.00762 0.00820 -0.02403 -0.06268 0.00663 17 5 C 1S 0.05698 0.34203 -0.09843 -0.30887 -0.19518 18 1PX 0.02430 0.02682 0.05761 0.04202 -0.16310 19 1PY -0.02306 -0.11714 0.05821 0.02391 -0.04633 20 1PZ -0.00958 -0.03182 -0.00511 -0.00847 0.04527 21 6 C 1S 0.03573 0.31780 -0.18349 -0.29509 0.18294 22 1PX 0.02044 0.11108 -0.03774 -0.04991 -0.04416 23 1PY -0.00580 -0.04053 0.03609 -0.03472 -0.14213 24 1PZ -0.00691 -0.04202 0.01860 0.00900 -0.01203 25 7 H 1S 0.00835 0.08981 -0.06508 -0.03932 0.15806 26 8 H 1S 0.02611 0.09301 -0.05304 0.10820 0.10443 27 9 H 1S 0.01624 0.10327 -0.01907 -0.13358 -0.10111 28 10 H 1S 0.00741 0.09044 -0.05954 -0.11856 0.07468 29 11 S 1S 0.57343 -0.16797 -0.05308 0.02658 0.08319 30 1PX -0.18069 0.00706 -0.02524 -0.06852 0.01271 31 1PY 0.00905 0.03232 0.17732 -0.05010 0.14033 32 1PZ 0.17272 -0.12591 -0.18234 -0.16482 -0.05021 33 1D 0 0.04641 -0.02785 -0.04171 -0.02202 -0.01828 34 1D+1 -0.00803 0.01165 0.01764 0.02248 0.00243 35 1D-1 -0.03036 0.01488 0.01052 0.01860 -0.00604 36 1D+2 -0.01174 0.00535 -0.01145 0.00946 -0.02365 37 1D-2 0.00447 -0.00419 -0.01567 0.00949 -0.00717 38 12 O 1S 0.28673 0.04791 0.62552 -0.17038 0.43313 39 1PX -0.06856 -0.05934 -0.19119 0.05576 0.05897 40 1PY -0.12484 0.03424 -0.00037 -0.04989 -0.09655 41 1PZ 0.03412 -0.02236 -0.02808 -0.01729 0.01974 42 13 C 1S 0.13840 0.17024 0.36039 -0.16162 -0.27355 43 1PX 0.03383 -0.04593 0.14918 -0.02106 0.20558 44 1PY -0.07554 -0.04640 -0.08137 -0.02183 -0.00200 45 1PZ 0.01620 0.00656 0.01615 -0.02700 0.00385 46 14 H 1S 0.04505 0.06659 0.13794 -0.06157 -0.12117 47 15 H 1S 0.04192 0.06478 0.13037 -0.08933 -0.12505 48 16 C 1S 0.23714 0.08122 0.03030 0.44594 -0.06244 49 1PX 0.02370 -0.08406 0.00719 -0.09486 0.03071 50 1PY 0.05884 0.02476 0.04057 0.01500 -0.02363 51 1PZ 0.07847 -0.00228 -0.01661 0.01393 -0.00404 52 17 H 1S 0.08334 0.02787 -0.00767 0.19464 -0.01520 53 18 H 1S 0.08259 0.03725 0.02935 0.18717 -0.02673 54 19 O 1S 0.47865 -0.25617 -0.33196 -0.23447 -0.09932 55 1PX 0.03300 -0.02938 -0.03627 -0.03361 -0.00042 56 1PY 0.07719 -0.02920 -0.00917 -0.03139 0.01705 57 1PZ -0.26287 0.10949 0.11417 0.04292 0.01596 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 1 1 C 1S 0.16989 0.27188 0.26244 -0.05530 0.20894 2 1PX 0.10191 -0.13743 -0.02774 0.15718 -0.07409 3 1PY -0.15996 0.06583 -0.10308 -0.21822 -0.12488 4 1PZ -0.06100 0.05361 -0.00962 -0.08698 -0.00472 5 2 C 1S 0.34551 -0.12297 -0.03928 0.32048 -0.14930 6 1PX -0.05210 -0.13262 -0.23152 -0.06171 -0.21539 7 1PY -0.00055 -0.06397 0.00271 -0.18307 -0.01257 8 1PZ 0.01351 0.02908 0.07557 -0.01228 0.05116 9 3 C 1S 0.07488 -0.19303 -0.16119 -0.25311 -0.12622 10 1PX -0.15117 0.19073 -0.00128 -0.08266 0.11633 11 1PY -0.03962 -0.07802 0.20601 -0.26095 0.12343 12 1PZ 0.03225 -0.07522 0.05512 -0.01390 -0.05461 13 4 C 1S 0.02668 -0.18255 0.23771 -0.13986 0.16362 14 1PX 0.12862 0.17100 0.06497 -0.14600 -0.15110 15 1PY 0.00846 0.14586 0.07412 0.30332 0.05241 16 1PZ -0.04357 -0.03747 -0.00946 0.10266 0.05283 17 5 C 1S -0.30931 -0.13755 -0.13250 0.31338 0.11179 18 1PX 0.11909 -0.12389 0.21327 0.04147 0.23510 19 1PY 0.02668 0.02520 -0.00371 0.18038 0.01847 20 1PZ -0.03193 0.04042 -0.06723 0.02102 -0.07044 21 6 C 1S -0.28323 0.24966 -0.17779 -0.18814 -0.20468 22 1PX -0.04486 -0.12301 -0.02666 0.12724 0.08330 23 1PY -0.14700 -0.12008 -0.20097 0.17250 -0.14030 24 1PZ -0.01337 0.01473 -0.02881 -0.00642 -0.05255 25 7 H 1S 0.08225 0.16479 0.16596 -0.02446 0.17948 26 8 H 1S 0.15213 -0.02695 -0.04107 0.24963 -0.07715 27 9 H 1S -0.13454 -0.03367 -0.08267 0.24651 0.03862 28 10 H 1S -0.13803 0.15177 -0.11404 -0.11384 -0.18172 29 11 S 1S -0.22250 0.00795 0.35015 0.15179 -0.29712 30 1PX 0.05611 -0.07148 -0.02058 0.00508 -0.00106 31 1PY -0.06077 -0.17853 0.09498 -0.02702 -0.02839 32 1PZ 0.18549 -0.07080 -0.11445 -0.05805 -0.01109 33 1D 0 0.02961 0.01206 -0.02341 -0.00319 0.00671 34 1D+1 -0.02319 0.01484 0.01149 0.00597 0.00561 35 1D-1 -0.01078 0.01948 0.00232 0.00736 0.00313 36 1D+2 0.01404 0.02817 -0.01680 -0.00666 -0.00350 37 1D-2 -0.00424 0.01284 -0.00616 0.00658 0.00744 38 12 O 1S -0.03996 -0.24067 -0.19236 -0.00990 0.20683 39 1PX -0.14976 -0.16740 0.10767 0.03657 0.05965 40 1PY 0.20094 0.15140 -0.28473 -0.01874 0.09292 41 1PZ -0.02208 -0.06619 0.04776 0.01340 -0.01931 42 13 C 1S 0.29791 0.32566 0.02520 0.07284 -0.19853 43 1PX 0.03505 0.01379 -0.24014 -0.03426 0.01501 44 1PY 0.03577 0.08800 -0.06866 0.12857 -0.10315 45 1PZ -0.00675 -0.03949 0.00162 0.02828 0.04949 46 14 H 1S 0.13886 0.18010 -0.00249 0.04490 -0.14361 47 15 H 1S 0.13761 0.16293 -0.01151 0.10598 -0.12045 48 16 C 1S -0.26097 0.32737 -0.12669 0.09283 0.24588 49 1PX -0.08939 0.08035 0.17920 0.12732 0.02550 50 1PY -0.02482 -0.04385 0.10276 -0.13029 -0.09302 51 1PZ 0.00391 -0.04209 0.05288 -0.02629 -0.19548 52 17 H 1S -0.10167 0.17163 -0.11248 0.12374 0.16663 53 18 H 1S -0.13012 0.17204 -0.05210 0.05156 0.21435 54 19 O 1S 0.29132 -0.02800 -0.32223 -0.11934 0.30768 55 1PX 0.02086 -0.01789 0.00584 0.01219 -0.03204 56 1PY 0.00053 -0.04206 0.04364 -0.00283 -0.06217 57 1PZ -0.00101 -0.01523 -0.08311 -0.04582 0.17357 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60554 -0.57990 -0.56724 1 1 C 1S -0.01634 -0.04396 0.06560 -0.14796 0.07909 2 1PX 0.22498 0.03892 -0.20314 0.18028 0.23961 3 1PY 0.13194 0.28150 0.05877 0.11930 0.02098 4 1PZ -0.03986 0.01492 0.11121 -0.00573 -0.06156 5 2 C 1S -0.05146 -0.00924 -0.09741 0.13780 -0.03219 6 1PX -0.07155 0.15456 0.18522 -0.02241 -0.17050 7 1PY 0.23884 0.15510 0.04442 -0.19491 0.21820 8 1PZ 0.07877 -0.06580 0.01957 0.01272 0.09288 9 3 C 1S -0.07893 -0.03204 0.09505 -0.20781 0.04333 10 1PX -0.16264 -0.18183 0.04103 -0.06431 0.13270 11 1PY 0.08480 -0.15884 -0.16584 0.03850 -0.02859 12 1PZ 0.10263 -0.07644 0.10406 0.10114 -0.04451 13 4 C 1S -0.06494 -0.00212 0.01753 0.16383 -0.19065 14 1PX -0.20311 -0.11452 -0.07735 0.15202 0.15281 15 1PY -0.14763 0.17593 0.05873 0.09812 -0.03094 16 1PZ 0.05721 -0.03256 0.22021 0.10864 0.04627 17 5 C 1S 0.00090 -0.12163 0.00708 -0.13433 0.03480 18 1PX 0.01971 0.12985 0.21956 0.02459 -0.20400 19 1PY -0.24668 -0.14400 0.06627 -0.25654 0.05531 20 1PZ -0.04393 -0.11212 0.03014 0.01154 0.12434 21 6 C 1S -0.07062 0.06367 -0.04032 0.15706 -0.04718 22 1PX 0.28187 -0.00383 -0.09867 -0.02982 0.26675 23 1PY -0.09113 -0.20510 -0.17957 0.03639 0.00376 24 1PZ -0.09966 -0.06063 0.04065 0.05135 -0.05667 25 7 H 1S -0.17747 -0.15629 0.12505 -0.22501 -0.10410 26 8 H 1S -0.18727 -0.08268 -0.06589 0.20308 -0.19394 27 9 H 1S -0.16148 -0.17346 0.04327 -0.24557 0.09341 28 10 H 1S -0.23487 -0.02918 0.00271 0.12026 -0.19925 29 11 S 1S 0.14037 0.01166 0.02149 -0.07908 -0.06595 30 1PX -0.03523 0.17939 -0.01261 -0.08751 -0.08657 31 1PY -0.26569 0.19161 -0.06895 0.01354 0.22386 32 1PZ -0.05230 0.02039 0.13564 -0.03925 0.02119 33 1D 0 0.02365 -0.00555 -0.00616 -0.02112 -0.01822 34 1D+1 0.00771 -0.00417 -0.01553 0.00473 0.00157 35 1D-1 0.01156 -0.00567 0.01955 0.02167 0.03074 36 1D+2 0.03058 -0.04245 0.00766 -0.01108 -0.00157 37 1D-2 0.01938 -0.00185 0.01072 -0.01357 -0.02282 38 12 O 1S -0.01753 0.08720 0.04478 -0.05730 -0.12716 39 1PX -0.16918 0.37080 -0.02323 -0.22132 -0.08455 40 1PY 0.26658 -0.14098 0.18245 -0.10665 -0.15137 41 1PZ -0.10891 0.07108 0.29421 0.16600 0.28284 42 13 C 1S -0.00888 0.10827 -0.03833 0.00487 0.06933 43 1PX 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0.00000 0.01775 38 12 O 1S 0.00000 0.00000 1.86245 39 1PX 0.00000 0.00000 0.00000 1.38014 40 1PY 0.00000 0.00000 0.00000 0.00000 1.46548 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.87779 42 13 C 1S 0.00000 1.09685 43 1PX 0.00000 0.00000 0.80120 44 1PY 0.00000 0.00000 0.00000 0.99358 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.11934 46 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 H 1S 0.86077 47 15 H 1S 0.00000 0.85355 48 16 C 1S 0.00000 0.00000 1.13317 49 1PX 0.00000 0.00000 0.00000 1.11515 50 1PY 0.00000 0.00000 0.00000 0.00000 1.18802 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.17273 52 17 H 1S 0.00000 0.81078 53 18 H 1S 0.00000 0.00000 0.80712 54 19 O 1S 0.00000 0.00000 0.00000 1.88394 55 1PX 0.00000 0.00000 0.00000 0.00000 1.77186 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.65137 57 1PZ 0.00000 1.36798 Gross orbital populations: 1 1 1 C 1S 1.10528 2 1PX 1.02437 3 1PY 1.00492 4 1PZ 0.97659 5 2 C 1S 1.10822 6 1PX 0.98561 7 1PY 1.06835 8 1PZ 1.03207 9 3 C 1S 1.07875 10 1PX 0.92136 11 1PY 0.94390 12 1PZ 0.95549 13 4 C 1S 1.10108 14 1PX 0.98443 15 1PY 0.98574 16 1PZ 1.04008 17 5 C 1S 1.10515 18 1PX 0.97072 19 1PY 1.06044 20 1PZ 0.98887 21 6 C 1S 1.10479 22 1PX 1.04668 23 1PY 0.99013 24 1PZ 1.02286 25 7 H 1S 0.85443 26 8 H 1S 0.84620 27 9 H 1S 0.85288 28 10 H 1S 0.85009 29 11 S 1S 1.83438 30 1PX 1.07473 31 1PY 0.73856 32 1PZ 0.76695 33 1D 0 0.09151 34 1D+1 0.09337 35 1D-1 0.10801 36 1D+2 0.05199 37 1D-2 0.01775 38 12 O 1S 1.86245 39 1PX 1.38014 40 1PY 1.46548 41 1PZ 1.87779 42 13 C 1S 1.09685 43 1PX 0.80120 44 1PY 0.99358 45 1PZ 1.11934 46 14 H 1S 0.86077 47 15 H 1S 0.85355 48 16 C 1S 1.13317 49 1PX 1.11515 50 1PY 1.18802 51 1PZ 1.17273 52 17 H 1S 0.81078 53 18 H 1S 0.80712 54 19 O 1S 1.88394 55 1PX 1.77186 56 1PY 1.65137 57 1PZ 1.36798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111146 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899501 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111332 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125190 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164450 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854431 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846204 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850090 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.777254 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.585865 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.010965 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860765 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853549 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.609072 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.810778 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807121 19 O 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.675149 Mulliken charges: 1 1 C -0.111146 2 C -0.194253 3 C 0.100499 4 C -0.111332 5 C -0.125190 6 C -0.164450 7 H 0.145569 8 H 0.153796 9 H 0.147115 10 H 0.149910 11 S 1.222746 12 O -0.585865 13 C -0.010965 14 H 0.139235 15 H 0.146451 16 C -0.609072 17 H 0.189222 18 H 0.192879 19 O -0.675149 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034423 2 C -0.040456 3 C 0.100499 4 C -0.111332 5 C 0.021925 6 C -0.014540 11 S 1.222746 12 O -0.585865 13 C 0.274721 16 C -0.226971 19 O -0.675149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6183 Y= 0.1602 Z= -3.7746 Tot= 3.8283 N-N= 3.445170898573D+02 E-N=-6.173561773749D+02 KE=-3.445380284123D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160609 -0.946826 2 O -1.103385 -1.079028 3 O -1.066611 -0.930381 4 O -0.999370 -0.990449 5 O -0.981917 -0.939558 6 O -0.920225 -0.884580 7 O -0.864864 -0.843800 8 O -0.808201 -0.729557 9 O -0.784474 -0.773743 10 O -0.704612 -0.677340 11 O -0.649154 -0.585669 12 O -0.614001 -0.546835 13 O -0.605536 -0.563887 14 O -0.579895 -0.574326 15 O -0.567242 -0.527859 16 O -0.547352 -0.484166 17 O -0.528227 -0.507406 18 O -0.526358 -0.456184 19 O -0.514898 -0.487307 20 O -0.490340 -0.426836 21 O -0.477017 -0.449572 22 O -0.468103 -0.387542 23 O -0.447663 -0.433637 24 O -0.439972 -0.360077 25 O -0.406692 -0.299237 26 O -0.398219 -0.294307 27 O -0.359301 -0.384732 28 O -0.351574 -0.381442 29 O -0.323496 -0.280616 30 V 0.000629 -0.244952 31 V 0.004607 -0.274504 32 V 0.011890 -0.160602 33 V 0.030058 -0.154395 34 V 0.053171 -0.121432 35 V 0.090117 -0.236920 36 V 0.115165 -0.137759 37 V 0.123885 -0.211236 38 V 0.138619 -0.195341 39 V 0.160813 -0.229686 40 V 0.169830 -0.217475 41 V 0.174435 -0.173057 42 V 0.178791 -0.214515 43 V 0.181033 -0.221548 44 V 0.188141 -0.220748 45 V 0.193079 -0.243346 46 V 0.200373 -0.248418 47 V 0.202285 -0.261653 48 V 0.209570 -0.247696 49 V 0.211051 -0.232299 50 V 0.216525 -0.130276 51 V 0.220709 -0.229564 52 V 0.222612 -0.147365 53 V 0.223793 -0.208092 54 V 0.227153 -0.189568 55 V 0.237558 -0.121035 56 V 0.241778 -0.103812 57 V 0.274404 -0.031708 Total kinetic energy from orbitals=-3.445380284123D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059407 0.000034558 0.000099106 2 6 0.000041941 0.000026102 0.000033762 3 6 0.000020370 -0.000043431 -0.000045288 4 6 -0.000027032 -0.000000414 -0.000070528 5 6 0.000027574 -0.000037722 -0.000018436 6 6 0.000034868 0.000034180 0.000063994 7 1 -0.000002418 0.000013749 0.000014351 8 1 0.000003379 0.000005740 0.000004277 9 1 0.000001896 -0.000005945 -0.000002627 10 1 -0.000001102 0.000004975 0.000011092 11 16 -0.000074241 -0.000020027 0.000051882 12 8 0.000216600 0.000117902 0.000249548 13 6 -0.000134137 0.000024177 -0.000184741 14 1 -0.000021011 -0.000099068 -0.000211113 15 1 -0.000058423 -0.000153667 0.000127011 16 6 0.000014495 -0.000084082 -0.000066185 17 1 0.000002036 0.000006494 -0.000018041 18 1 0.000004843 -0.000022222 -0.000015634 19 8 -0.000109044 0.000198700 -0.000022427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249548 RMS 0.000082174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263318 RMS 0.000093744 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05772 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12344 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21045 0.21784 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32463 0.32531 Eigenvalues --- 0.33026 0.33108 0.33247 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46252 Eigenvalues --- 0.92148 RFO step: Lambda=-2.13894958D-05 EMin= 1.07677829D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689879 RMS(Int)= 0.00002381 Iteration 2 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65426 0.00003 0.00000 0.00012 0.00012 2.65438 R5 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.66052 -0.00002 0.00000 0.00022 0.00022 2.66074 R7 2.80698 0.00007 0.00000 0.00040 0.00040 2.80737 R8 2.65177 0.00003 0.00000 0.00012 0.00012 2.65189 R9 2.83603 0.00001 0.00000 0.00006 0.00006 2.83608 R10 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R14 3.46964 0.00010 0.00000 0.00051 0.00051 3.47014 R15 2.75658 -0.00010 0.00000 -0.00010 -0.00010 2.75648 R16 2.71073 -0.00023 0.00000 -0.00075 -0.00075 2.70998 R17 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R18 2.09882 -0.00020 0.00000 -0.00060 -0.00060 2.09822 R19 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R20 2.09005 -0.00002 0.00000 -0.00008 -0.00008 2.08998 A1 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09605 A2 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09887 0.00001 0.00000 0.00031 0.00031 2.09917 A5 2.09205 -0.00001 0.00000 -0.00015 -0.00015 2.09190 A6 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10603 0.00008 0.00000 -0.00063 -0.00063 2.10539 A9 2.08765 -0.00007 0.00000 0.00101 0.00100 2.08865 A10 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08650 A11 2.12354 -0.00007 0.00000 0.00072 0.00071 2.12425 A12 2.07292 0.00007 0.00000 -0.00061 -0.00061 2.07231 A13 2.10205 0.00001 0.00000 0.00028 0.00028 2.10233 A14 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A15 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A16 2.09348 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09481 0.00000 0.00000 0.00005 0.00005 2.09485 A19 1.69966 -0.00009 0.00000 0.00057 0.00056 1.70022 A20 1.97140 -0.00016 0.00000 -0.00119 -0.00119 1.97021 A21 1.86916 0.00026 0.00000 0.00175 0.00175 1.87091 A22 2.15751 0.00002 0.00000 0.00046 0.00044 2.15795 A23 2.02348 0.00023 0.00000 0.00176 0.00175 2.02523 A24 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A25 1.95564 0.00004 0.00000 0.00049 0.00049 1.95613 A26 1.81841 -0.00017 0.00000 -0.00132 -0.00132 1.81710 A27 1.81401 -0.00003 0.00000 0.00006 0.00007 1.81407 A28 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A29 1.88779 0.00022 0.00000 0.00291 0.00291 1.89069 A30 1.96587 -0.00005 0.00000 -0.00012 -0.00012 1.96575 A31 1.94422 -0.00007 0.00000 -0.00113 -0.00113 1.94309 A32 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A33 1.89345 -0.00018 0.00000 -0.00164 -0.00164 1.89181 A34 1.85649 0.00003 0.00000 -0.00052 -0.00052 1.85597 D1 -0.00557 -0.00007 0.00000 -0.00247 -0.00247 -0.00804 D2 3.12879 0.00000 0.00000 0.00069 0.00069 3.12947 D3 -3.14070 -0.00005 0.00000 -0.00208 -0.00208 3.14040 D4 -0.00635 0.00002 0.00000 0.00107 0.00107 -0.00527 D5 -0.00107 0.00002 0.00000 0.00084 0.00084 -0.00023 D6 -3.13494 0.00002 0.00000 0.00033 0.00033 -3.13461 D7 3.13406 0.00000 0.00000 0.00045 0.00045 3.13451 D8 0.00019 0.00000 0.00000 -0.00006 -0.00006 0.00013 D9 0.00546 0.00004 0.00000 0.00136 0.00136 0.00682 D10 3.11756 0.00008 0.00000 0.00621 0.00621 3.12376 D11 -3.12890 -0.00002 0.00000 -0.00179 -0.00179 -3.13069 D12 -0.01680 0.00002 0.00000 0.00305 0.00305 -0.01375 D13 0.00124 0.00003 0.00000 0.00135 0.00135 0.00260 D14 -3.12780 0.00008 0.00000 0.00625 0.00625 -3.12154 D15 -3.11117 -0.00001 0.00000 -0.00341 -0.00342 -3.11459 D16 0.04297 0.00004 0.00000 0.00148 0.00148 0.04446 D17 -2.32540 -0.00024 0.00000 -0.01169 -0.01169 -2.33709 D18 -0.20599 -0.00006 0.00000 -0.00931 -0.00931 -0.21530 D19 1.87841 -0.00011 0.00000 -0.01084 -0.01084 1.86756 D20 0.78672 -0.00020 0.00000 -0.00687 -0.00687 0.77985 D21 2.90613 -0.00002 0.00000 -0.00449 -0.00449 2.90164 D22 -1.29265 -0.00007 0.00000 -0.00602 -0.00602 -1.29867 D23 -0.00789 -0.00008 0.00000 -0.00299 -0.00299 -0.01088 D24 3.12897 0.00000 0.00000 0.00066 0.00065 3.12962 D25 3.12152 -0.00013 0.00000 -0.00774 -0.00774 3.11378 D26 -0.02481 -0.00005 0.00000 -0.00409 -0.00409 -0.02890 D27 -0.54023 0.00017 0.00000 0.00679 0.00679 -0.53344 D28 1.52779 0.00003 0.00000 0.00559 0.00559 1.53338 D29 -2.61845 0.00001 0.00000 0.00503 0.00503 -2.61342 D30 2.61382 0.00022 0.00000 0.01165 0.01165 2.62547 D31 -1.60135 0.00009 0.00000 0.01045 0.01045 -1.59089 D32 0.53560 0.00006 0.00000 0.00989 0.00989 0.54549 D33 0.00783 0.00005 0.00000 0.00190 0.00190 0.00973 D34 -3.14148 0.00006 0.00000 0.00241 0.00241 -3.13907 D35 -3.12904 -0.00002 0.00000 -0.00173 -0.00173 -3.13077 D36 0.00483 -0.00002 0.00000 -0.00122 -0.00122 0.00361 D37 0.65252 0.00001 0.00000 0.00281 0.00280 0.65533 D38 -1.30459 -0.00019 0.00000 0.00091 0.00091 -1.30368 D39 -1.03467 0.00014 0.00000 0.00479 0.00480 -1.02987 D40 3.09792 0.00003 0.00000 0.00284 0.00284 3.10076 D41 1.07655 0.00007 0.00000 0.00419 0.00419 1.08073 D42 1.00431 0.00001 0.00000 0.00426 0.00426 1.00857 D43 -1.14629 -0.00011 0.00000 0.00231 0.00231 -1.14398 D44 3.11553 -0.00006 0.00000 0.00365 0.00365 3.11918 D45 0.05634 -0.00021 0.00000 -0.00860 -0.00860 0.04774 D46 -2.07466 -0.00010 0.00000 -0.00754 -0.00754 -2.08220 D47 2.21046 -0.00004 0.00000 -0.00684 -0.00684 2.20362 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036074 0.001800 NO RMS Displacement 0.006898 0.001200 NO Predicted change in Energy=-1.072756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820780 -1.069332 0.069158 2 6 0 1.587352 -1.392132 0.635507 3 6 0 0.535234 -0.461660 0.618816 4 6 0 0.727778 0.797904 0.019737 5 6 0 1.969140 1.107487 -0.556878 6 6 0 3.012979 0.181884 -0.527924 7 1 0 3.633250 -1.794383 0.086029 8 1 0 1.438633 -2.370439 1.088766 9 1 0 2.121151 2.076155 -1.031934 10 1 0 3.973624 0.430200 -0.975208 11 16 0 -2.091270 -0.285376 0.014467 12 8 0 -1.701602 1.339597 -0.035487 13 6 0 -0.356418 1.835423 -0.001362 14 1 0 -0.321608 2.461270 0.915841 15 1 0 -0.289997 2.490331 -0.895519 16 6 0 -0.788333 -0.805224 1.199450 17 1 0 -0.890182 -1.882843 1.416442 18 1 0 -0.956796 -0.277785 2.156838 19 8 0 -1.826748 -0.971132 -1.245483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395097 0.000000 3 C 2.427985 1.404639 0.000000 4 C 2.805294 2.431933 1.408002 0.000000 5 C 2.419867 2.795646 2.429107 1.403320 0.000000 6 C 1.399639 2.421469 2.805063 2.429312 1.395414 7 H 1.089078 2.156254 3.414340 3.894370 3.406382 8 H 2.154718 1.088414 2.163428 3.418558 3.884012 9 H 3.405287 3.885141 3.417690 2.163660 1.089543 10 H 2.160636 3.407285 3.893437 3.414768 2.156774 11 S 4.974517 3.891383 2.700896 3.020025 4.330523 12 O 5.125020 4.327793 2.945517 2.489652 3.714844 13 C 4.305481 3.821120 2.540916 1.500790 2.499341 14 H 4.801731 4.309457 3.060379 2.161249 3.041242 15 H 4.824805 4.576243 3.418840 2.176664 2.670325 16 C 3.791175 2.511249 1.485598 2.502066 3.787718 17 H 4.030907 2.643640 2.165128 3.428554 4.583861 18 H 4.388056 3.166845 2.150692 2.926106 4.224255 19 O 4.830884 3.920643 3.051906 3.354976 4.382190 6 7 8 9 10 6 C 0.000000 7 H 2.160395 0.000000 8 H 3.406846 2.480659 0.000000 9 H 2.153520 4.303179 4.973469 0.000000 10 H 1.088376 2.488141 4.304619 2.478718 0.000000 11 S 5.154210 5.920503 4.238139 4.941283 6.186635 12 O 4.879556 6.188477 4.988926 4.018565 5.823939 13 C 3.790026 5.394496 4.701049 2.694137 4.655351 14 H 4.289467 5.868567 5.145266 3.147890 5.113739 15 H 4.046444 5.891866 5.527444 2.450262 4.735922 16 C 4.290475 4.665677 2.724248 4.663316 5.378814 17 H 4.824761 4.715853 2.401771 5.544036 5.892942 18 H 4.814391 5.258978 3.355303 5.018272 5.883876 19 O 5.026658 5.679986 4.250822 4.991740 5.973365 11 12 13 14 15 11 S 0.000000 12 O 1.671787 0.000000 13 C 2.740028 1.434060 0.000000 14 H 3.389430 2.016818 1.110926 0.000000 15 H 3.431794 2.014069 1.110330 1.811868 0.000000 16 C 1.836320 2.638065 2.932835 3.311834 3.936740 17 H 2.441320 3.626378 4.015043 4.409670 4.982975 18 H 2.424220 2.824349 3.079599 3.073428 4.174203 19 O 1.458666 2.611363 3.403888 4.326447 3.803394 16 17 18 19 16 C 0.000000 17 H 1.103957 0.000000 18 H 1.105967 1.768851 0.000000 19 O 2.661490 2.965504 3.579571 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829024 -0.912945 0.154420 2 6 0 -1.612994 -1.422990 -0.301016 3 6 0 -0.511654 -0.570619 -0.484108 4 6 0 -0.637275 0.802234 -0.197817 5 6 0 -1.861987 1.302254 0.270549 6 6 0 -2.954750 0.451319 0.440719 7 1 0 -3.679846 -1.578424 0.293455 8 1 0 -1.516297 -2.486435 -0.511678 9 1 0 -1.962579 2.361597 0.504595 10 1 0 -3.902036 0.847002 0.802168 11 16 0 2.118301 -0.395832 0.105491 12 8 0 1.817862 1.214061 -0.230448 13 6 0 0.501930 1.757899 -0.401010 14 1 0 0.504787 2.153483 -1.439114 15 1 0 0.468094 2.605858 0.314989 16 6 0 0.793297 -1.108872 -0.947130 17 1 0 0.836889 -2.211190 -0.905700 18 1 0 0.993890 -0.828846 -1.998088 19 8 0 1.812016 -0.753989 1.485933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9766925 0.7856755 0.6574144 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4173634137 Hartrees. Integral buffers will 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: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001481 -0.000730 -0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772249382021E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002556 -0.000041120 -0.000033187 2 6 0.000027369 0.000083069 0.000169970 3 6 -0.000059664 0.000052662 -0.000008980 4 6 -0.000050625 -0.000150660 0.000101658 5 6 0.000023287 0.000087656 0.000164622 6 6 0.000006399 0.000004216 -0.000017650 7 1 0.000001947 0.000008201 0.000021193 8 1 -0.000019942 -0.000027847 -0.000050414 9 1 -0.000028020 -0.000022314 -0.000076707 10 1 -0.000002719 0.000002638 -0.000004021 11 16 0.000024696 -0.000134037 0.000082766 12 8 0.000088673 0.000007565 0.000296455 13 6 -0.000099444 -0.000059571 -0.000288282 14 1 0.000040197 0.000079750 0.000000435 15 1 0.000031695 -0.000086714 -0.000048299 16 6 0.000012159 0.000057335 -0.000310886 17 1 -0.000010512 -0.000004177 -0.000103681 18 1 0.000006894 0.000012688 0.000061923 19 8 0.000010168 0.000130660 0.000043082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310886 RMS 0.000093576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178411 RMS 0.000057135 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 5.0454D-01 1.1268D-01 Trust test= 1.51D+00 RLast= 3.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02553 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10252 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21104 0.21694 0.22000 0.22644 0.23618 Eigenvalues --- 0.24406 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33034 0.33246 0.34521 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37595 0.39523 0.40648 Eigenvalues --- 0.41478 0.44350 0.45289 0.45804 0.46259 Eigenvalues --- 0.92108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44722629D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08268 -1.08268 Iteration 1 RMS(Cart)= 0.01384350 RMS(Int)= 0.00010899 Iteration 2 RMS(Cart)= 0.00012945 RMS(Int)= 0.00002392 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00000 -0.00002 -0.00004 -0.00005 2.63630 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65438 -0.00002 0.00013 -0.00004 0.00008 2.65447 R5 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05683 R6 2.66074 -0.00015 0.00023 -0.00030 -0.00008 2.66065 R7 2.80737 -0.00015 0.00043 -0.00068 -0.00025 2.80712 R8 2.65189 -0.00002 0.00013 -0.00004 0.00008 2.65197 R9 2.83608 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R10 2.63695 0.00001 -0.00006 -0.00002 -0.00008 2.63687 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R14 3.47014 -0.00018 0.00055 -0.00172 -0.00116 3.46899 R15 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75616 R16 2.70998 -0.00007 -0.00081 -0.00048 -0.00129 2.70869 R17 2.09935 0.00005 -0.00077 0.00040 -0.00037 2.09897 R18 2.09822 -0.00001 -0.00065 0.00002 -0.00064 2.09758 R19 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 R20 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09027 A1 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A2 2.09351 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09360 0.00001 0.00005 0.00015 0.00019 2.09380 A4 2.09917 -0.00001 0.00033 0.00034 0.00066 2.09983 A5 2.09190 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A6 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09178 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10539 -0.00001 -0.00068 -0.00153 -0.00217 2.10323 A9 2.08865 -0.00002 0.00108 0.00168 0.00268 2.09133 A10 2.08650 0.00002 -0.00018 -0.00009 -0.00025 2.08624 A11 2.12425 0.00003 0.00076 0.00185 0.00253 2.12677 A12 2.07231 -0.00005 -0.00066 -0.00175 -0.00236 2.06996 A13 2.10233 -0.00001 0.00031 0.00028 0.00057 2.10290 A14 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A15 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A19 1.70022 -0.00002 0.00061 0.00036 0.00090 1.70112 A20 1.97021 -0.00011 -0.00128 -0.00199 -0.00327 1.96695 A21 1.87091 0.00005 0.00190 0.00050 0.00240 1.87332 A22 2.15795 -0.00002 0.00048 0.00031 0.00069 2.15864 A23 2.02523 0.00004 0.00190 0.00148 0.00328 2.02851 A24 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A25 1.95613 -0.00003 0.00053 -0.00083 -0.00028 1.95585 A26 1.81710 -0.00004 -0.00143 -0.00016 -0.00156 1.81554 A27 1.81407 0.00006 0.00007 0.00063 0.00074 1.81481 A28 1.90786 0.00002 -0.00021 -0.00002 -0.00024 1.90763 A29 1.89069 0.00015 0.00315 0.00352 0.00662 1.89731 A30 1.96575 -0.00005 -0.00013 -0.00122 -0.00134 1.96441 A31 1.94309 -0.00004 -0.00122 -0.00052 -0.00174 1.94135 A32 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A33 1.89181 -0.00007 -0.00177 -0.00066 -0.00243 1.88938 A34 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85560 D1 -0.00804 0.00000 -0.00267 0.00101 -0.00167 -0.00971 D2 3.12947 -0.00004 0.00074 -0.00320 -0.00246 3.12701 D3 3.14040 0.00001 -0.00225 0.00104 -0.00122 3.13919 D4 -0.00527 -0.00003 0.00116 -0.00317 -0.00201 -0.00728 D5 -0.00023 0.00001 0.00091 0.00055 0.00145 0.00122 D6 -3.13461 0.00002 0.00036 0.00107 0.00143 -3.13318 D7 3.13451 0.00000 0.00049 0.00051 0.00100 3.13551 D8 0.00013 0.00001 -0.00006 0.00104 0.00097 0.00110 D9 0.00682 -0.00001 0.00147 -0.00205 -0.00057 0.00625 D10 3.12376 -0.00004 0.00672 -0.00196 0.00475 3.12851 D11 -3.13069 0.00003 -0.00194 0.00216 0.00022 -3.13047 D12 -0.01375 0.00000 0.00330 0.00225 0.00554 -0.00820 D13 0.00260 0.00002 0.00147 0.00154 0.00301 0.00560 D14 -3.12154 0.00001 0.00677 0.00116 0.00793 -3.11362 D15 -3.11459 0.00004 -0.00370 0.00150 -0.00221 -3.11680 D16 0.04446 0.00003 0.00161 0.00111 0.00271 0.04717 D17 -2.33709 -0.00008 -0.01266 -0.00908 -0.02176 -2.35885 D18 -0.21530 -0.00005 -0.01008 -0.00925 -0.01934 -0.23464 D19 1.86756 -0.00005 -0.01174 -0.01018 -0.02191 1.84565 D20 0.77985 -0.00010 -0.00744 -0.00901 -0.01647 0.76338 D21 2.90164 -0.00007 -0.00486 -0.00918 -0.01405 2.88759 D22 -1.29867 -0.00008 -0.00652 -0.01011 -0.01663 -1.31530 D23 -0.01088 -0.00001 -0.00324 0.00000 -0.00324 -0.01412 D24 3.12962 -0.00005 0.00071 -0.00449 -0.00379 3.12584 D25 3.11378 0.00000 -0.00838 0.00041 -0.00796 3.10583 D26 -0.02890 -0.00004 -0.00443 -0.00408 -0.00850 -0.03740 D27 -0.53344 0.00014 0.00735 0.01342 0.02079 -0.51265 D28 1.53338 0.00008 0.00606 0.01347 0.01952 1.55290 D29 -2.61342 0.00005 0.00545 0.01213 0.01760 -2.59582 D30 2.62547 0.00013 0.01261 0.01302 0.02565 2.65112 D31 -1.59089 0.00007 0.01132 0.01307 0.02438 -1.56652 D32 0.54549 0.00003 0.01071 0.01173 0.02245 0.56794 D33 0.00973 0.00000 0.00206 -0.00105 0.00102 0.01075 D34 -3.13907 -0.00001 0.00261 -0.00157 0.00104 -3.13803 D35 -3.13077 0.00004 -0.00187 0.00343 0.00156 -3.12921 D36 0.00361 0.00003 -0.00132 0.00291 0.00158 0.00519 D37 0.65533 0.00000 0.00303 0.00872 0.01172 0.66705 D38 -1.30368 -0.00001 0.00098 0.00860 0.00958 -1.29410 D39 -1.02987 0.00007 0.00519 0.00488 0.01010 -1.01977 D40 3.10076 0.00006 0.00308 0.00503 0.00812 3.10888 D41 1.08073 0.00007 0.00453 0.00593 0.01046 1.09120 D42 1.00857 -0.00004 0.00462 0.00301 0.00764 1.01621 D43 -1.14398 -0.00006 0.00250 0.00316 0.00566 -1.13832 D44 3.11918 -0.00005 0.00395 0.00406 0.00800 3.12718 D45 0.04774 -0.00015 -0.00931 -0.01794 -0.02725 0.02049 D46 -2.08220 -0.00008 -0.00816 -0.01743 -0.02558 -2.10778 D47 2.20362 -0.00012 -0.00741 -0.01760 -0.02501 2.17861 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058135 0.001800 NO RMS Displacement 0.013839 0.001200 NO Predicted change in Energy=-1.620993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.825831 -1.065736 0.077412 2 6 0 1.590201 -1.391548 0.637126 3 6 0 0.534679 -0.465028 0.613299 4 6 0 0.726582 0.794493 0.014029 5 6 0 1.969395 1.105995 -0.558519 6 6 0 3.016505 0.184417 -0.522208 7 1 0 3.640875 -1.787660 0.101095 8 1 0 1.442070 -2.369977 1.090352 9 1 0 2.119819 2.073330 -1.036844 10 1 0 3.978319 0.435061 -0.965647 11 16 0 -2.101295 -0.276470 0.028682 12 8 0 -1.703002 1.346176 -0.014699 13 6 0 -0.355330 1.834337 -0.007848 14 1 0 -0.304830 2.472444 0.899890 15 1 0 -0.298136 2.476561 -0.911375 16 6 0 -0.787780 -0.813470 1.193213 17 1 0 -0.889759 -1.893763 1.396052 18 1 0 -0.949666 -0.299255 2.159074 19 8 0 -1.857511 -0.949965 -1.241827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395068 0.000000 3 C 2.428457 1.404683 0.000000 4 C 2.805586 2.431638 1.407957 0.000000 5 C 2.419568 2.794830 2.428926 1.403363 0.000000 6 C 1.399565 2.421170 2.805461 2.429710 1.395373 7 H 1.089051 2.156269 3.414698 3.894637 3.406197 8 H 2.154504 1.088430 2.163277 3.418225 3.883198 9 H 3.404960 3.884334 3.417441 2.163531 1.089568 10 H 2.160692 3.407124 3.893827 3.415077 2.156776 11 S 4.990179 3.903939 2.706601 3.023915 4.338954 12 O 5.131875 4.331881 2.946533 2.491598 3.720205 13 C 4.305517 3.821965 2.542640 1.500762 2.497612 14 H 4.795438 4.311684 3.068493 2.159648 3.027579 15 H 4.825426 4.574487 3.416307 2.176182 2.672948 16 C 3.790361 2.509621 1.485466 2.503860 3.788789 17 H 4.028654 2.641664 2.164026 3.427720 4.581884 18 H 4.378949 3.156003 2.149461 2.933822 4.228588 19 O 4.866980 3.951225 3.065817 3.361227 4.397623 6 7 8 9 10 6 C 0.000000 7 H 2.160424 0.000000 8 H 3.406482 2.480415 0.000000 9 H 2.153343 4.302995 4.972653 0.000000 10 H 1.088369 2.488433 4.304408 2.478511 0.000000 11 S 5.167956 5.938135 4.250335 4.947192 6.201344 12 O 4.886819 6.196076 4.992235 4.023369 5.831968 13 C 3.788941 5.394477 4.702440 2.691155 4.653586 14 H 4.276528 5.861326 5.151405 3.128762 5.096717 15 H 4.048730 5.892748 5.524866 2.454556 4.739064 16 C 4.290807 4.664198 2.721309 4.664858 5.379145 17 H 4.822598 4.713259 2.399513 5.542055 5.890605 18 H 4.811832 5.246303 3.339230 5.026410 5.881169 19 O 5.055760 5.721663 4.282842 5.000149 6.004289 11 12 13 14 15 11 S 0.000000 12 O 1.671376 0.000000 13 C 2.739568 1.433377 0.000000 14 H 3.397472 2.014904 1.110729 0.000000 15 H 3.422611 2.013814 1.109993 1.811281 0.000000 16 C 1.835708 2.638325 2.939463 3.334144 3.936159 17 H 2.439909 3.626126 4.019362 4.433067 4.977345 18 H 2.421846 2.828471 3.098548 3.111861 4.190143 19 O 1.458499 2.608061 3.395819 4.325581 3.779144 16 17 18 19 16 C 0.000000 17 H 1.103891 0.000000 18 H 1.106125 1.768685 0.000000 19 O 2.663152 2.964069 3.579628 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838409 -0.910105 0.152962 2 6 0 -1.620545 -1.424809 -0.292124 3 6 0 -0.515303 -0.576527 -0.470983 4 6 0 -0.639365 0.797802 -0.191387 5 6 0 -1.865247 1.302065 0.269440 6 6 0 -2.961765 0.455156 0.435144 7 1 0 -3.692184 -1.572679 0.287481 8 1 0 -1.525162 -2.489444 -0.497389 9 1 0 -1.963636 2.362039 0.501677 10 1 0 -3.909947 0.854771 0.789839 11 16 0 2.124709 -0.394133 0.097134 12 8 0 1.816972 1.210934 -0.252947 13 6 0 0.498527 1.754123 -0.398604 14 1 0 0.487181 2.159505 -1.432652 15 1 0 0.473464 2.595104 0.325416 16 6 0 0.788079 -1.122588 -0.928827 17 1 0 0.830721 -2.223949 -0.867504 18 1 0 0.982143 -0.862448 -1.986267 19 8 0 1.838809 -0.731868 1.486888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852205 0.7816924 0.6542926 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2779401324 Hartrees. Integral buffers will 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: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003196 -0.001194 -0.000247 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772481667635E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034691 -0.000078991 -0.000082216 2 6 0.000043935 -0.000062278 0.000016849 3 6 -0.000015024 0.000244307 -0.000055222 4 6 -0.000109069 -0.000338801 0.000338447 5 6 0.000060952 0.000117221 0.000029799 6 6 -0.000019716 0.000000021 -0.000065470 7 1 0.000006148 0.000006033 0.000021869 8 1 0.000009582 -0.000020687 0.000010308 9 1 0.000008481 0.000018637 -0.000010752 10 1 0.000000999 0.000004947 0.000004256 11 16 0.000103121 -0.000117043 0.000013432 12 8 -0.000059911 0.000058186 0.000518329 13 6 -0.000064590 -0.000061999 -0.000391823 14 1 -0.000011064 0.000234339 0.000174250 15 1 0.000128202 0.000020335 -0.000265231 16 6 -0.000190103 0.000197785 -0.000252360 17 1 -0.000041489 -0.000140981 -0.000087074 18 1 0.000031221 0.000032271 0.000137215 19 8 0.000153015 -0.000113303 -0.000054603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518329 RMS 0.000145804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307732 RMS 0.000085275 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6970D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02648 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07858 0.09400 0.10323 0.12366 0.12503 Eigenvalues --- 0.15785 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21218 0.21715 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25806 0.31352 0.32510 0.32913 Eigenvalues --- 0.33112 0.33421 0.34853 0.34916 0.34986 Eigenvalues --- 0.35000 0.35603 0.38691 0.39694 0.40803 Eigenvalues --- 0.41478 0.44524 0.45348 0.45805 0.46263 Eigenvalues --- 0.92349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47117697D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78725 -0.76201 -0.02524 Iteration 1 RMS(Cart)= 0.01694143 RMS(Int)= 0.00019087 Iteration 2 RMS(Cart)= 0.00022077 RMS(Int)= 0.00006091 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63630 0.00000 -0.00004 -0.00005 -0.00007 2.63622 R2 2.64479 0.00004 -0.00011 -0.00001 -0.00010 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65447 0.00009 0.00007 0.00049 0.00055 2.65501 R5 2.05683 0.00002 0.00002 0.00008 0.00010 2.05694 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R7 2.80712 -0.00006 -0.00019 0.00036 0.00019 2.80731 R8 2.65197 0.00008 0.00007 0.00044 0.00050 2.65247 R9 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83668 R10 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63677 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R14 3.46899 -0.00031 -0.00090 -0.00149 -0.00235 3.46663 R15 2.75616 0.00013 -0.00025 0.00016 -0.00009 2.75607 R16 2.70869 0.00007 -0.00104 -0.00040 -0.00146 2.70723 R17 2.09897 0.00028 -0.00031 0.00058 0.00027 2.09924 R18 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R19 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08656 R20 2.09027 0.00013 0.00023 0.00048 0.00071 2.09098 A1 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09539 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A4 2.09983 -0.00002 0.00053 0.00027 0.00076 2.10060 A5 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A6 2.09178 0.00002 -0.00027 0.00000 -0.00025 2.09152 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A8 2.10323 -0.00005 -0.00172 -0.00112 -0.00272 2.10051 A9 2.09133 0.00002 0.00214 0.00128 0.00326 2.09459 A10 2.08624 0.00002 -0.00020 -0.00021 -0.00037 2.08587 A11 2.12677 0.00016 0.00201 0.00213 0.00393 2.13071 A12 2.06996 -0.00017 -0.00187 -0.00190 -0.00362 2.06634 A13 2.10290 -0.00002 0.00045 0.00027 0.00068 2.10359 A14 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09233 A15 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A19 1.70112 0.00011 0.00072 -0.00005 0.00051 1.70163 A20 1.96695 0.00002 -0.00260 -0.00071 -0.00329 1.96365 A21 1.87332 -0.00019 0.00194 -0.00009 0.00186 1.87518 A22 2.15864 -0.00008 0.00055 -0.00060 -0.00035 2.15829 A23 2.02851 -0.00015 0.00263 0.00084 0.00318 2.03170 A24 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A25 1.95585 -0.00010 -0.00021 -0.00094 -0.00109 1.95476 A26 1.81554 0.00001 -0.00126 -0.00132 -0.00250 1.81303 A27 1.81481 0.00016 0.00058 0.00126 0.00195 1.81676 A28 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A29 1.89731 -0.00007 0.00528 0.00139 0.00658 1.90389 A30 1.96441 0.00001 -0.00105 -0.00062 -0.00164 1.96278 A31 1.94135 0.00001 -0.00139 -0.00030 -0.00169 1.93966 A32 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A33 1.88938 0.00009 -0.00195 0.00039 -0.00156 1.88782 A34 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 D1 -0.00971 0.00003 -0.00138 -0.00089 -0.00227 -0.01198 D2 3.12701 0.00000 -0.00192 0.00104 -0.00089 3.12612 D3 3.13919 0.00000 -0.00101 -0.00201 -0.00302 3.13617 D4 -0.00728 -0.00002 -0.00155 -0.00008 -0.00164 -0.00892 D5 0.00122 -0.00001 0.00117 0.00010 0.00126 0.00248 D6 -3.13318 -0.00001 0.00113 -0.00068 0.00045 -3.13273 D7 3.13551 0.00001 0.00080 0.00122 0.00201 3.13752 D8 0.00110 0.00001 0.00076 0.00043 0.00120 0.00230 D9 0.00625 -0.00001 -0.00041 0.00074 0.00033 0.00658 D10 3.12851 -0.00007 0.00390 0.00034 0.00422 3.13273 D11 -3.13047 0.00001 0.00013 -0.00118 -0.00105 -3.13152 D12 -0.00820 -0.00004 0.00444 -0.00159 0.00284 -0.00537 D13 0.00560 -0.00001 0.00240 0.00018 0.00258 0.00818 D14 -3.11362 -0.00008 0.00640 -0.00092 0.00547 -3.10815 D15 -3.11680 0.00004 -0.00182 0.00061 -0.00122 -3.11802 D16 0.04717 -0.00002 0.00217 -0.00049 0.00166 0.04883 D17 -2.35885 0.00008 -0.01742 -0.00600 -0.02347 -2.38232 D18 -0.23464 -0.00004 -0.01546 -0.00678 -0.02225 -0.25690 D19 1.84565 0.00000 -0.01753 -0.00717 -0.02469 1.82096 D20 0.76338 0.00003 -0.01314 -0.00642 -0.01961 0.74377 D21 2.88759 -0.00009 -0.01118 -0.00720 -0.01840 2.86919 D22 -1.31530 -0.00005 -0.01324 -0.00759 -0.02083 -1.33614 D23 -0.01412 0.00003 -0.00263 -0.00097 -0.00361 -0.01773 D24 3.12584 -0.00001 -0.00297 0.00063 -0.00234 3.12349 D25 3.10583 0.00010 -0.00646 0.00015 -0.00629 3.09953 D26 -0.03740 0.00005 -0.00679 0.00175 -0.00502 -0.04242 D27 -0.51265 0.00009 0.01654 0.01457 0.03115 -0.48149 D28 1.55290 0.00006 0.01551 0.01344 0.02893 1.58183 D29 -2.59582 0.00007 0.01398 0.01301 0.02704 -2.56878 D30 2.65112 0.00002 0.02048 0.01346 0.03397 2.68508 D31 -1.56652 0.00000 0.01945 0.01232 0.03174 -1.53477 D32 0.56794 0.00001 0.01793 0.01189 0.02985 0.59780 D33 0.01075 -0.00002 0.00085 0.00084 0.00169 0.01244 D34 -3.13803 -0.00002 0.00088 0.00162 0.00250 -3.13553 D35 -3.12921 0.00002 0.00118 -0.00077 0.00043 -3.12878 D36 0.00519 0.00002 0.00122 0.00002 0.00124 0.00643 D37 0.66705 0.00007 0.00930 0.01266 0.02190 0.68895 D38 -1.29410 0.00022 0.00756 0.01302 0.02058 -1.27352 D39 -1.01977 -0.00004 0.00808 0.00138 0.00951 -1.01026 D40 3.10888 0.00003 0.00646 0.00192 0.00842 3.11730 D41 1.09120 -0.00001 0.00834 0.00205 0.01041 1.10161 D42 1.01621 -0.00003 0.00612 0.00055 0.00669 1.02290 D43 -1.13832 0.00004 0.00451 0.00110 0.00560 -1.13272 D44 3.12718 0.00000 0.00639 0.00123 0.00759 3.13477 D45 0.02049 -0.00009 -0.02167 -0.02061 -0.04229 -0.02180 D46 -2.10778 -0.00011 -0.02033 -0.02017 -0.04046 -2.14824 D47 2.17861 -0.00019 -0.01986 -0.02033 -0.04019 2.13842 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056127 0.001800 NO RMS Displacement 0.016928 0.001200 NO Predicted change in Energy=-1.451475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830790 -1.062241 0.085692 2 6 0 1.592939 -1.391487 0.638350 3 6 0 0.533907 -0.468721 0.608297 4 6 0 0.724966 0.790884 0.009174 5 6 0 1.969344 1.104462 -0.559470 6 6 0 3.019868 0.187178 -0.515841 7 1 0 3.648774 -1.780489 0.117011 8 1 0 1.446045 -2.369808 1.092341 9 1 0 2.118642 2.071101 -1.039690 10 1 0 3.983131 0.440892 -0.954333 11 16 0 -2.111188 -0.266211 0.045506 12 8 0 -1.704265 1.354258 0.014575 13 6 0 -0.354583 1.833596 -0.016319 14 1 0 -0.284666 2.490688 0.876638 15 1 0 -0.309801 2.456123 -0.934242 16 6 0 -0.787562 -0.823597 1.186816 17 1 0 -0.890068 -1.907455 1.370957 18 1 0 -0.942095 -0.326516 2.163225 19 8 0 -1.887212 -0.922711 -1.237430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395029 0.000000 3 C 2.429208 1.404973 0.000000 4 C 2.806140 2.431457 1.407855 0.000000 5 C 2.419282 2.793960 2.428799 1.403626 0.000000 6 C 1.399514 2.420840 2.806045 2.430366 1.395318 7 H 1.089017 2.156287 3.415332 3.895156 3.406032 8 H 2.154203 1.088484 2.163429 3.418066 3.882380 9 H 3.404625 3.883516 3.417301 2.163656 1.089630 10 H 2.160776 3.406944 3.894401 3.415623 2.156752 11 S 5.005838 3.916410 2.711876 3.026968 4.346893 12 O 5.139187 4.335869 2.947061 2.493708 3.726571 13 C 4.306144 3.823950 2.545628 1.501107 2.495453 14 H 4.791134 4.318966 3.082234 2.158977 3.010746 15 H 4.825191 4.571386 3.412621 2.175729 2.676181 16 C 3.789708 2.508007 1.485564 2.506218 3.790443 17 H 4.026298 2.639747 2.163172 3.426926 4.579785 18 H 4.369450 3.144170 2.148628 2.944080 4.235238 19 O 4.902006 3.981175 3.078090 3.363615 4.409318 6 7 8 9 10 6 C 0.000000 7 H 2.160495 0.000000 8 H 3.406074 2.480036 0.000000 9 H 2.153089 4.302791 4.971883 0.000000 10 H 1.088358 2.488796 4.304151 2.478141 0.000000 11 S 5.181544 5.956115 4.263202 4.952993 6.216140 12 O 4.894982 6.204205 4.995468 4.029883 5.841189 13 C 3.787761 5.395021 4.705315 2.687106 4.651371 14 H 4.262053 5.855931 5.163943 3.102298 5.076239 15 H 4.050910 5.892736 5.520837 2.461036 4.742449 16 C 4.291529 4.662746 2.718215 4.667186 5.379866 17 H 4.820279 4.710583 2.397670 5.540079 5.888105 18 H 4.810241 5.232314 3.320399 5.037395 5.879280 19 O 5.082517 5.763457 4.316541 5.004886 6.033282 11 12 13 14 15 11 S 0.000000 12 O 1.671066 0.000000 13 C 2.738370 1.432606 0.000000 14 H 3.409905 2.012433 1.110869 0.000000 15 H 3.408226 2.014669 1.110013 1.811384 0.000000 16 C 1.834463 2.637716 2.948843 3.366541 3.934934 17 H 2.437547 3.625115 4.025760 4.467049 4.969051 18 H 2.419741 2.832419 3.124366 3.166095 4.211553 19 O 1.458452 2.604913 3.381907 4.323047 3.741212 16 17 18 19 16 C 0.000000 17 H 1.104158 0.000000 18 H 1.106501 1.769113 0.000000 19 O 2.663837 2.961031 3.579546 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848370 -0.906085 0.151103 2 6 0 -1.628655 -1.426586 -0.281889 3 6 0 -0.518791 -0.583088 -0.457000 4 6 0 -0.640508 0.792922 -0.185270 5 6 0 -1.867714 1.302495 0.266910 6 6 0 -2.968704 0.460541 0.427679 7 1 0 -3.705891 -1.564906 0.279832 8 1 0 -1.535671 -2.492475 -0.481967 9 1 0 -1.963894 2.363588 0.495218 10 1 0 -3.918038 0.865216 0.773403 11 16 0 2.130759 -0.393400 0.089053 12 8 0 1.816940 1.205456 -0.281945 13 6 0 0.496714 1.750352 -0.393539 14 1 0 0.468838 2.173091 -1.420449 15 1 0 0.483069 2.579093 0.344791 16 6 0 0.783067 -1.139239 -0.907292 17 1 0 0.824382 -2.239232 -0.820848 18 1 0 0.970539 -0.903941 -1.972108 19 8 0 1.863346 -0.704693 1.488578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944590 0.7778808 0.6512730 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1470665168 Hartrees. Integral buffers will 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: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003844 -0.001094 -0.000054 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772712461328E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112144 -0.000103191 -0.000060775 2 6 0.000050297 -0.000030610 0.000018067 3 6 0.000020992 0.000325331 -0.000178058 4 6 -0.000191882 -0.000410806 0.000451810 5 6 0.000102910 0.000141863 0.000083618 6 6 -0.000086680 0.000040766 -0.000100752 7 1 -0.000005995 -0.000012910 -0.000024113 8 1 -0.000002454 -0.000005374 0.000002606 9 1 0.000007131 0.000017040 0.000017292 10 1 -0.000004234 -0.000008807 -0.000019785 11 16 0.000046468 -0.000051308 -0.000111653 12 8 -0.000166927 0.000135888 0.000737308 13 6 0.000100507 -0.000078277 -0.000460537 14 1 -0.000041854 0.000283705 0.000194388 15 1 0.000193682 0.000016733 -0.000332184 16 6 -0.000200432 0.000213022 -0.000075823 17 1 -0.000017249 -0.000144937 -0.000040587 18 1 0.000069382 0.000004544 0.000093504 19 8 0.000238481 -0.000332672 -0.000194324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737308 RMS 0.000190762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370709 RMS 0.000127114 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6854D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02831 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09522 0.10395 0.12365 0.12513 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16921 Eigenvalues --- 0.21483 0.21772 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26313 0.31414 0.32514 0.32947 Eigenvalues --- 0.33125 0.33422 0.34862 0.34916 0.34994 Eigenvalues --- 0.35000 0.35598 0.39245 0.40256 0.41469 Eigenvalues --- 0.41947 0.44726 0.45347 0.45806 0.46633 Eigenvalues --- 0.93413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15388995D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92873 -0.25608 -0.95102 0.27838 Iteration 1 RMS(Cart)= 0.03152853 RMS(Int)= 0.00071931 Iteration 2 RMS(Cart)= 0.00082068 RMS(Int)= 0.00025872 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63622 -0.00008 -0.00010 -0.00027 -0.00030 2.63592 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00008 -0.00004 -0.00012 2.05782 R4 2.65501 0.00002 0.00053 0.00031 0.00080 2.65582 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R6 2.66046 -0.00028 -0.00030 -0.00039 -0.00086 2.65960 R7 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80772 R8 2.65247 0.00005 0.00048 0.00043 0.00085 2.65332 R9 2.83668 -0.00002 0.00055 0.00043 0.00081 2.83749 R10 2.63677 -0.00007 -0.00013 -0.00029 -0.00037 2.63639 R11 2.05910 0.00001 0.00014 0.00002 0.00016 2.05927 R12 2.05670 0.00000 -0.00003 -0.00001 -0.00004 2.05666 R13 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15720 R14 3.46663 -0.00025 -0.00310 -0.00110 -0.00403 3.46260 R15 2.75607 0.00036 -0.00027 0.00045 0.00018 2.75626 R16 2.70723 0.00020 -0.00201 -0.00049 -0.00263 2.70460 R17 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R18 2.09762 0.00029 -0.00022 0.00038 0.00016 2.09778 R19 2.08656 0.00014 0.00039 0.00066 0.00106 2.08761 R20 2.09098 0.00007 0.00088 0.00023 0.00111 2.09209 A1 2.09539 -0.00002 -0.00051 -0.00018 -0.00066 2.09473 A2 2.09375 0.00001 0.00018 0.00010 0.00026 2.09400 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09443 A4 2.10060 -0.00002 0.00107 0.00035 0.00130 2.10190 A5 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09101 A7 2.08798 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A8 2.10051 -0.00012 -0.00381 -0.00160 -0.00491 2.09560 A9 2.09459 0.00007 0.00456 0.00176 0.00574 2.10033 A10 2.08587 0.00002 -0.00047 -0.00025 -0.00056 2.08531 A11 2.13071 0.00024 0.00516 0.00293 0.00726 2.13796 A12 2.06634 -0.00026 -0.00477 -0.00265 -0.00677 2.05957 A13 2.10359 -0.00003 0.00094 0.00034 0.00112 2.10470 A14 2.09233 0.00001 -0.00042 -0.00012 -0.00046 2.09187 A15 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A16 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A19 1.70163 0.00014 0.00092 -0.00079 -0.00054 1.70108 A20 1.96365 0.00014 -0.00493 -0.00029 -0.00512 1.95853 A21 1.87518 -0.00033 0.00286 0.00010 0.00300 1.87818 A22 2.15829 -0.00015 0.00001 -0.00137 -0.00268 2.15560 A23 2.03170 -0.00023 0.00468 0.00123 0.00466 2.03636 A24 1.93047 0.00016 -0.00246 0.00021 -0.00195 1.92851 A25 1.95476 -0.00017 -0.00133 -0.00147 -0.00256 1.95220 A26 1.81303 0.00003 -0.00301 -0.00225 -0.00494 1.80810 A27 1.81676 0.00021 0.00229 0.00208 0.00483 1.82159 A28 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A29 1.90389 -0.00021 0.00975 0.00154 0.01098 1.91487 A30 1.96278 0.00004 -0.00239 -0.00068 -0.00292 1.95986 A31 1.93966 0.00002 -0.00242 -0.00087 -0.00329 1.93638 A32 1.91243 -0.00004 -0.00249 -0.00040 -0.00271 1.90972 A33 1.88782 0.00021 -0.00263 0.00046 -0.00216 1.88565 A34 1.85547 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 D1 -0.01198 0.00008 -0.00255 0.00013 -0.00244 -0.01443 D2 3.12612 0.00000 -0.00268 0.00095 -0.00175 3.12437 D3 3.13617 0.00006 -0.00304 0.00008 -0.00297 3.13320 D4 -0.00892 -0.00001 -0.00317 0.00090 -0.00227 -0.01119 D5 0.00248 -0.00002 0.00192 0.00007 0.00199 0.00447 D6 -3.13273 -0.00001 0.00129 -0.00012 0.00119 -3.13154 D7 3.13752 0.00000 0.00241 0.00012 0.00251 3.14003 D8 0.00230 0.00000 0.00178 -0.00007 0.00171 0.00402 D9 0.00658 -0.00005 -0.00045 -0.00014 -0.00057 0.00601 D10 3.13273 -0.00011 0.00538 0.00060 0.00593 3.13867 D11 -3.13152 0.00002 -0.00032 -0.00096 -0.00126 -3.13278 D12 -0.00537 -0.00003 0.00551 -0.00022 0.00524 -0.00013 D13 0.00818 -0.00004 0.00404 -0.00005 0.00399 0.01217 D14 -3.10815 -0.00012 0.00867 -0.00125 0.00735 -3.10080 D15 -3.11802 0.00002 -0.00167 -0.00076 -0.00244 -3.12045 D16 0.04883 -0.00006 0.00295 -0.00196 0.00092 0.04976 D17 -2.38232 0.00019 -0.03318 -0.00888 -0.04222 -2.42454 D18 -0.25690 0.00001 -0.03108 -0.00877 -0.03990 -0.29680 D19 1.82096 0.00004 -0.03465 -0.00989 -0.04452 1.77644 D20 0.74377 0.00013 -0.02738 -0.00816 -0.03572 0.70804 D21 2.86919 -0.00005 -0.02529 -0.00804 -0.03341 2.83579 D22 -1.33614 -0.00002 -0.02886 -0.00916 -0.03802 -1.37416 D23 -0.01773 0.00009 -0.00470 0.00025 -0.00448 -0.02221 D24 3.12349 0.00000 -0.00491 0.00099 -0.00394 3.11955 D25 3.09953 0.00018 -0.00904 0.00148 -0.00749 3.09205 D26 -0.04242 0.00009 -0.00924 0.00222 -0.00696 -0.04938 D27 -0.48149 0.00004 0.04103 0.02212 0.06332 -0.41818 D28 1.58183 0.00005 0.03844 0.02017 0.05855 1.64038 D29 -2.56878 0.00007 0.03555 0.01958 0.05538 -2.51340 D30 2.68508 -0.00004 0.04555 0.02090 0.06655 2.75163 D31 -1.53477 -0.00004 0.04297 0.01895 0.06178 -1.47299 D32 0.59780 -0.00002 0.04008 0.01837 0.05861 0.65641 D33 0.01244 -0.00007 0.00173 -0.00027 0.00148 0.01393 D34 -3.13553 -0.00007 0.00235 -0.00008 0.00228 -3.13325 D35 -3.12878 0.00003 0.00193 -0.00100 0.00095 -3.12783 D36 0.00643 0.00002 0.00255 -0.00081 0.00175 0.00818 D37 0.68895 0.00012 0.02745 0.01926 0.04646 0.73541 D38 -1.27352 0.00037 0.02531 0.01964 0.04496 -1.22856 D39 -1.01026 -0.00012 0.01429 0.00119 0.01571 -0.99455 D40 3.11730 0.00000 0.01249 0.00128 0.01390 3.13120 D41 1.10161 -0.00008 0.01554 0.00131 0.01692 1.11852 D42 1.02290 0.00000 0.01017 0.00057 0.01080 1.03370 D43 -1.13272 0.00011 0.00836 0.00067 0.00899 -1.12373 D44 3.13477 0.00003 0.01141 0.00070 0.01201 -3.13641 D45 -0.02180 -0.00006 -0.05521 -0.03094 -0.08612 -0.10792 D46 -2.14824 -0.00014 -0.05269 -0.03028 -0.08278 -2.23102 D47 2.13842 -0.00026 -0.05225 -0.03045 -0.08270 2.05572 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108337 0.001800 NO RMS Displacement 0.031457 0.001200 NO Predicted change in Energy=-2.515726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838914 -1.056123 0.100176 2 6 0 1.597616 -1.391200 0.641066 3 6 0 0.532603 -0.475115 0.600100 4 6 0 0.722210 0.784686 0.001997 5 6 0 1.969578 1.102669 -0.558704 6 6 0 3.025490 0.192513 -0.503714 7 1 0 3.661296 -1.768637 0.142916 8 1 0 1.452498 -2.369678 1.095457 9 1 0 2.116957 2.068372 -1.041591 10 1 0 3.990897 0.451350 -0.934376 11 16 0 -2.127315 -0.247518 0.075968 12 8 0 -1.704010 1.368682 0.071904 13 6 0 -0.353715 1.831497 -0.032397 14 1 0 -0.248421 2.526049 0.828481 15 1 0 -0.334126 2.413272 -0.977632 16 6 0 -0.787310 -0.841804 1.175348 17 1 0 -0.891087 -1.931408 1.324988 18 1 0 -0.928444 -0.376869 2.170115 19 8 0 -1.936663 -0.870795 -1.228847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394869 0.000000 3 C 2.430342 1.405398 0.000000 4 C 2.806893 2.430889 1.407400 0.000000 5 C 2.418729 2.792345 2.428400 1.404075 0.000000 6 C 1.399494 2.420225 2.806888 2.431360 1.395120 7 H 1.088952 2.156244 3.416276 3.895837 3.405669 8 H 2.153639 1.088554 2.163552 3.417454 3.880827 9 H 3.404016 3.881970 3.416819 2.163850 1.089717 10 H 2.160981 3.406582 3.895222 3.416463 2.156635 11 S 5.031685 3.937316 2.720603 3.031619 4.360086 12 O 5.149624 4.340694 2.946356 2.496494 3.736801 13 C 4.306832 3.827142 2.550699 1.501536 2.491161 14 H 4.784769 4.334491 3.109524 2.158134 2.978223 15 H 4.823541 4.563531 3.403415 2.174353 2.683325 16 C 3.788327 2.505028 1.485779 2.510153 3.793197 17 H 4.022337 2.636895 2.161746 3.424938 4.575732 18 H 4.351897 3.122152 2.146918 2.962195 4.246648 19 O 4.960522 4.032186 3.098206 3.365294 4.427457 6 7 8 9 10 6 C 0.000000 7 H 2.160668 0.000000 8 H 3.405360 2.479390 0.000000 9 H 2.152579 4.302404 4.970390 0.000000 10 H 1.088337 2.489485 4.303707 2.477480 0.000000 11 S 5.203947 5.985508 4.284622 4.962473 6.240331 12 O 4.907431 6.215651 4.998654 4.040944 5.855430 13 C 3.785160 5.395555 4.710025 2.679329 4.646937 14 H 4.235402 5.848095 5.189658 3.049861 5.038239 15 H 4.055045 5.891297 5.510566 2.476056 4.749403 16 C 4.292610 4.659939 2.712475 4.671050 5.380933 17 H 4.816094 4.706164 2.395236 5.535998 5.883539 18 H 4.806990 5.206944 3.285584 5.056553 5.875689 19 O 5.126345 5.833095 4.374409 5.010550 6.080358 11 12 13 14 15 11 S 0.000000 12 O 1.670721 0.000000 13 C 2.734905 1.431213 0.000000 14 H 3.433539 2.007646 1.111125 0.000000 15 H 3.377189 2.017245 1.110097 1.811658 0.000000 16 C 1.832329 2.635180 2.965331 3.428287 3.928895 17 H 2.433885 3.622383 4.036176 4.530834 4.948587 18 H 2.416501 2.837418 3.171475 3.269457 4.248107 19 O 1.458549 2.600258 3.352551 4.315241 3.662831 16 17 18 19 16 C 0.000000 17 H 1.104717 0.000000 18 H 1.107088 1.769810 0.000000 19 O 2.664959 2.956383 3.579582 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865018 -0.898628 0.147558 2 6 0 -1.642553 -1.429218 -0.264404 3 6 0 -0.524536 -0.594337 -0.432195 4 6 0 -0.641871 0.784336 -0.174770 5 6 0 -1.871560 1.303763 0.260532 6 6 0 -2.980041 0.470550 0.413459 7 1 0 -3.728564 -1.551069 0.267669 8 1 0 -1.553634 -2.497339 -0.454569 9 1 0 -1.963700 2.366869 0.481435 10 1 0 -3.930975 0.884029 0.743969 11 16 0 2.140657 -0.392776 0.075544 12 8 0 1.815568 1.193340 -0.336601 13 6 0 0.494966 1.743210 -0.381591 14 1 0 0.437578 2.202604 -1.391671 15 1 0 0.504097 2.545020 0.386089 16 6 0 0.774725 -1.168593 -0.867730 17 1 0 0.813616 -2.264733 -0.735958 18 1 0 0.950371 -0.978766 -1.944186 19 8 0 1.903936 -0.654428 1.490771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112136 0.7717325 0.6464385 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9595190448 Hartrees. Integral buffers will 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: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006947 -0.001808 0.000006 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773081641680E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187302 -0.000135921 -0.000059097 2 6 0.000089581 -0.000106680 -0.000054175 3 6 -0.000008374 0.000397369 -0.000249099 4 6 -0.000218081 -0.000413321 0.000646128 5 6 0.000200674 0.000162700 0.000039306 6 6 -0.000145070 0.000070222 -0.000149654 7 1 -0.000007258 -0.000029359 -0.000069062 8 1 -0.000004947 0.000013590 0.000028215 9 1 0.000017332 0.000037456 0.000086621 10 1 0.000000558 -0.000025370 -0.000031119 11 16 -0.000081232 -0.000041406 -0.000261913 12 8 -0.000351243 0.000333903 0.001081533 13 6 0.000301782 0.000030044 -0.000636529 14 1 -0.000091531 0.000376204 0.000215428 15 1 0.000252146 0.000002193 -0.000435432 16 6 -0.000207311 0.000071858 0.000189259 17 1 0.000014741 -0.000105187 0.000013201 18 1 0.000083682 -0.000021223 0.000035688 19 8 0.000341852 -0.000617072 -0.000389298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081533 RMS 0.000273089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656642 RMS 0.000198679 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.69D-05 DEPred=-2.52D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.1981D-01 7.2579D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08800 0.09672 0.10479 0.12383 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17563 Eigenvalues --- 0.21598 0.21999 0.22249 0.22766 0.23695 Eigenvalues --- 0.24583 0.26295 0.31468 0.32516 0.32997 Eigenvalues --- 0.33138 0.33389 0.34860 0.34914 0.34988 Eigenvalues --- 0.35000 0.35180 0.39262 0.40627 0.41461 Eigenvalues --- 0.43592 0.44806 0.45438 0.45816 0.47091 Eigenvalues --- 0.94775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.41427975D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80513 9.21344 -2.67826 -2.77219 1.04214 Iteration 1 RMS(Cart)= 0.05436675 RMS(Int)= 0.00241903 Iteration 2 RMS(Cart)= 0.00270435 RMS(Int)= 0.00101085 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00101084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -0.00013 0.00106 -0.00034 0.00097 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65582 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R5 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R6 2.65960 -0.00021 0.00291 -0.00200 0.00020 2.65980 R7 2.80772 -0.00006 -0.00198 0.00039 -0.00117 2.80655 R8 2.65332 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R9 2.83749 0.00003 -0.00117 -0.00089 -0.00276 2.83473 R10 2.63639 -0.00011 0.00127 -0.00045 0.00099 2.63739 R11 2.05927 0.00000 -0.00018 0.00004 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05669 R13 3.15720 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R14 3.46260 -0.00015 0.00648 -0.00196 0.00523 3.46783 R15 2.75626 0.00066 -0.00171 0.00041 -0.00130 2.75496 R16 2.70460 0.00046 0.00478 -0.00171 0.00256 2.70716 R17 2.09972 0.00039 -0.00106 0.00054 -0.00052 2.09921 R18 2.09778 0.00038 -0.00106 0.00082 -0.00024 2.09754 R19 2.08761 0.00010 -0.00304 0.00180 -0.00124 2.08637 R20 2.09209 0.00001 -0.00161 0.00055 -0.00106 2.09103 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09400 0.00001 -0.00052 -0.00004 -0.00063 2.09337 A3 2.09443 -0.00001 -0.00061 0.00029 -0.00038 2.09405 A4 2.10190 -0.00002 -0.00205 0.00010 -0.00243 2.09947 A5 2.09028 0.00003 0.00110 -0.00017 0.00116 2.09144 A6 2.09101 0.00000 0.00095 0.00007 0.00126 2.09227 A7 2.08721 0.00005 0.00107 0.00010 0.00136 2.08857 A8 2.09560 -0.00022 0.00851 -0.00027 0.01017 2.10577 A9 2.10033 0.00017 -0.00960 0.00019 -0.01162 2.08871 A10 2.08531 -0.00001 0.00075 0.00024 0.00165 2.08696 A11 2.13796 0.00035 -0.01388 0.00207 -0.01501 2.12295 A12 2.05957 -0.00034 0.01316 -0.00239 0.01328 2.07285 A13 2.10470 -0.00003 -0.00167 0.00002 -0.00228 2.10242 A14 2.09187 0.00000 0.00062 0.00023 0.00117 2.09304 A15 2.08661 0.00003 0.00104 -0.00024 0.00111 2.08773 A16 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A17 2.09578 -0.00002 -0.00060 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.70108 0.00024 0.00581 -0.00202 0.00122 1.70231 A20 1.95853 0.00028 0.00568 -0.00042 0.00563 1.96415 A21 1.87818 -0.00053 -0.00389 0.00017 -0.00351 1.87466 A22 2.15560 -0.00026 0.01208 -0.00191 0.00486 2.16046 A23 2.03636 -0.00035 -0.00450 -0.00016 -0.00948 2.02688 A24 1.92851 0.00028 0.00032 0.00034 0.00174 1.93025 A25 1.95220 -0.00024 0.00651 -0.00151 0.00601 1.95821 A26 1.80810 0.00004 0.01136 -0.00173 0.01081 1.81891 A27 1.82159 0.00029 -0.01344 0.00259 -0.00896 1.81263 A28 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A29 1.91487 -0.00040 -0.01535 0.00036 -0.01606 1.89881 A30 1.95986 0.00008 0.00461 -0.00061 0.00452 1.96438 A31 1.93638 0.00007 0.00650 -0.00110 0.00542 1.94180 A32 1.90972 -0.00001 0.00285 -0.00100 0.00254 1.91225 A33 1.88565 0.00034 0.00102 0.00220 0.00317 1.88882 A34 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 D1 -0.01443 0.00013 0.00140 -0.00003 0.00128 -0.01314 D2 3.12437 0.00003 -0.00050 0.00059 -0.00001 3.12436 D3 3.13320 0.00011 0.00102 0.00060 0.00158 3.13479 D4 -0.01119 0.00000 -0.00089 0.00122 0.00029 -0.01089 D5 0.00447 -0.00004 -0.00235 0.00088 -0.00148 0.00300 D6 -3.13154 -0.00003 -0.00159 0.00066 -0.00087 -3.13241 D7 3.14003 -0.00002 -0.00196 0.00025 -0.00178 3.13825 D8 0.00402 -0.00001 -0.00120 0.00003 -0.00117 0.00285 D9 0.00601 -0.00008 0.00180 -0.00063 0.00126 0.00727 D10 3.13867 -0.00015 -0.00818 0.00167 -0.00673 3.13193 D11 -3.13278 0.00003 0.00371 -0.00125 0.00255 -3.13023 D12 -0.00013 -0.00005 -0.00627 0.00105 -0.00544 -0.00557 D13 0.01217 -0.00007 -0.00399 0.00044 -0.00356 0.00862 D14 -3.10080 -0.00020 -0.00403 0.00371 -0.00068 -3.10148 D15 -3.12045 0.00001 0.00607 -0.00186 0.00425 -3.11621 D16 0.04976 -0.00012 0.00603 0.00141 0.00713 0.05688 D17 -2.42454 0.00032 0.07395 -0.00815 0.06514 -2.35940 D18 -0.29680 0.00008 0.06988 -0.00958 0.06010 -0.23670 D19 1.77644 0.00011 0.07845 -0.01042 0.06812 1.84456 D20 0.70804 0.00024 0.06386 -0.00583 0.05721 0.76525 D21 2.83579 0.00000 0.05979 -0.00727 0.05217 2.88796 D22 -1.37416 0.00003 0.06836 -0.00811 0.06019 -1.31397 D23 -0.02221 0.00016 0.00310 0.00041 0.00340 -0.01881 D24 3.11955 0.00003 0.00139 0.00076 0.00204 3.12159 D25 3.09205 0.00030 0.00255 -0.00265 0.00014 3.09219 D26 -0.04938 0.00017 0.00084 -0.00229 -0.00121 -0.05059 D27 -0.41818 0.00003 -0.13801 0.01360 -0.12356 -0.54173 D28 1.64038 0.00005 -0.12586 0.01147 -0.11458 1.52580 D29 -2.51340 0.00010 -0.12168 0.01145 -0.10925 -2.62265 D30 2.75163 -0.00011 -0.13780 0.01678 -0.12052 2.63111 D31 -1.47299 -0.00009 -0.12565 0.01466 -0.11154 -1.58454 D32 0.65641 -0.00004 -0.12147 0.01464 -0.10621 0.55020 D33 0.01393 -0.00010 0.00010 -0.00107 -0.00088 0.01305 D34 -3.13325 -0.00011 -0.00065 -0.00086 -0.00148 -3.13473 D35 -3.12783 0.00002 0.00180 -0.00143 0.00047 -3.12736 D36 0.00818 0.00001 0.00104 -0.00121 -0.00013 0.00805 D37 0.73541 0.00019 -0.10934 0.01731 -0.09290 0.64252 D38 -1.22856 0.00058 -0.10966 0.01825 -0.09131 -1.31988 D39 -0.99455 -0.00021 -0.02107 -0.00199 -0.02218 -1.01673 D40 3.13120 -0.00004 -0.01859 -0.00080 -0.01893 3.11227 D41 1.11852 -0.00016 -0.02167 -0.00176 -0.02320 1.09533 D42 1.03370 0.00004 -0.01360 -0.00324 -0.01659 1.01711 D43 -1.12373 0.00021 -0.01112 -0.00205 -0.01334 -1.13708 D44 -3.13641 0.00009 -0.01420 -0.00301 -0.01761 3.12916 D45 -0.10792 -0.00002 0.18920 -0.02365 0.16548 0.05756 D46 -2.23102 -0.00020 0.18299 -0.02270 0.16097 -2.07004 D47 2.05572 -0.00033 0.18407 -0.02369 0.16031 2.21603 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.194820 0.001800 NO RMS Displacement 0.054568 0.001200 NO Predicted change in Energy=-1.653204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.827616 -1.064364 0.079866 2 6 0 1.591082 -1.390723 0.638046 3 6 0 0.534958 -0.465373 0.610325 4 6 0 0.726311 0.792304 0.008082 5 6 0 1.967604 1.102919 -0.567039 6 6 0 3.016619 0.183324 -0.525370 7 1 0 3.644572 -1.783861 0.110160 8 1 0 1.443665 -2.368288 1.093460 9 1 0 2.116129 2.067697 -1.051244 10 1 0 3.978580 0.434357 -0.968237 11 16 0 -2.101632 -0.276391 0.025491 12 8 0 -1.700594 1.343692 -0.031190 13 6 0 -0.354370 1.832623 -0.001655 14 1 0 -0.309126 2.451698 0.919590 15 1 0 -0.292070 2.493675 -0.891127 16 6 0 -0.788082 -0.808811 1.191118 17 1 0 -0.892460 -1.888337 1.397692 18 1 0 -0.949882 -0.290155 2.155077 19 8 0 -1.861953 -0.956042 -1.241787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395383 0.000000 3 C 2.428263 1.404435 0.000000 4 C 2.804969 2.431109 1.407503 0.000000 5 C 2.419756 2.795040 2.428621 1.402873 0.000000 6 C 1.399556 2.421429 2.805219 2.429185 1.395644 7 H 1.089041 2.156396 3.414422 3.894007 3.406511 8 H 2.154741 1.088470 2.163389 3.417892 3.883432 9 H 3.405206 3.884590 3.417215 2.163421 1.089638 10 H 2.160880 3.407522 3.893572 3.414466 2.156840 11 S 4.992128 3.905521 2.707277 3.023190 4.337311 12 O 5.129889 4.331285 2.946515 2.489064 3.714940 13 C 4.303976 3.818895 2.538939 1.500076 2.498737 14 H 4.786123 4.295841 3.052446 2.157907 3.035254 15 H 4.830622 4.579648 3.419693 2.177232 2.673080 16 C 3.791235 2.510962 1.485161 2.501306 3.786770 17 H 4.031695 2.644364 2.163861 3.425971 4.581238 18 H 4.378971 3.157393 2.149816 2.931029 4.226380 19 O 4.873455 3.955524 3.068592 3.364224 4.400013 6 7 8 9 10 6 C 0.000000 7 H 2.160565 0.000000 8 H 3.406687 2.480407 0.000000 9 H 2.153668 4.303429 4.972919 0.000000 10 H 1.088355 2.488975 4.304788 2.478591 0.000000 11 S 5.168296 5.941253 4.252731 4.944048 6.201744 12 O 4.882906 6.194543 4.992995 4.016475 5.827346 13 C 3.789199 5.392865 4.698921 2.694487 4.654447 14 H 4.277150 5.850373 5.131741 3.148572 5.100782 15 H 4.052026 5.898901 5.530827 2.450819 4.741854 16 C 4.290269 4.665577 2.724372 4.662287 5.378600 17 H 4.823986 4.717341 2.404244 5.540677 5.892330 18 H 4.810624 5.246127 3.342863 5.023980 5.879604 19 O 5.060818 5.730171 4.286599 5.000444 6.009980 11 12 13 14 15 11 S 0.000000 12 O 1.669944 0.000000 13 C 2.738906 1.432566 0.000000 14 H 3.384518 2.016889 1.110852 0.000000 15 H 3.433362 2.011441 1.109969 1.811284 0.000000 16 C 1.835094 2.638178 2.930527 3.306666 3.935503 17 H 2.437909 3.625024 4.011640 4.405084 4.980079 18 H 2.421127 2.830687 3.084204 3.074858 4.178730 19 O 1.457863 2.603912 3.404025 4.323831 3.806316 16 17 18 19 16 C 0.000000 17 H 1.104059 0.000000 18 H 1.106526 1.769496 0.000000 19 O 2.663439 2.962422 3.579660 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.839791 -0.909762 0.151105 2 6 0 -1.621321 -1.424835 -0.292880 3 6 0 -0.515952 -0.576682 -0.469614 4 6 0 -0.639704 0.796817 -0.188098 5 6 0 -1.863845 1.300928 0.276016 6 6 0 -2.961755 0.454644 0.437949 7 1 0 -3.695015 -1.571549 0.280106 8 1 0 -1.526489 -2.489320 -0.499390 9 1 0 -1.960581 2.359960 0.513514 10 1 0 -3.909847 0.854639 0.792410 11 16 0 2.125161 -0.392499 0.096023 12 8 0 1.813737 1.212934 -0.242081 13 6 0 0.496571 1.750843 -0.409331 14 1 0 0.488418 2.133111 -1.452306 15 1 0 0.467915 2.607783 0.295554 16 6 0 0.788023 -1.118281 -0.930073 17 1 0 0.833475 -2.219838 -0.871334 18 1 0 0.981207 -0.854498 -1.987191 19 8 0 1.844386 -0.735725 1.484809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871285 0.7813218 0.6543133 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3125234801 Hartrees. Integral buffers will 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: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011089 0.002666 -0.000097 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772021449072E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193733 -0.000042273 -0.000045013 2 6 0.000174526 -0.000197923 -0.000045687 3 6 -0.000010050 -0.000123636 0.000175787 4 6 0.000226728 0.000102253 0.000508932 5 6 0.000388422 0.000121208 -0.000160100 6 6 -0.000121963 0.000002584 -0.000083266 7 1 -0.000014506 -0.000006818 -0.000050173 8 1 0.000004064 0.000028750 0.000022038 9 1 0.000016990 0.000012963 0.000069296 10 1 -0.000009307 -0.000036325 -0.000022264 11 16 -0.000180432 -0.000181118 0.000020135 12 8 -0.000681880 0.000673245 0.000610364 13 6 0.000167721 0.000375677 -0.000642602 14 1 -0.000085560 0.000263485 0.000139121 15 1 0.000183708 0.000041739 -0.000275756 16 6 -0.000285680 -0.000276776 0.000180074 17 1 0.000055373 -0.000117853 0.000021939 18 1 0.000125666 -0.000099482 -0.000002037 19 8 0.000239912 -0.000539702 -0.000420788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681880 RMS 0.000251680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908630 RMS 0.000208300 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.41D-01 Trust test=-6.41D-01 RLast= 4.48D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00749 0.01446 0.01618 0.01848 Eigenvalues --- 0.01984 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04443 0.05934 0.06456 0.07112 Eigenvalues --- 0.07608 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14631 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21766 0.22003 0.22654 0.23491 Eigenvalues --- 0.24445 0.24730 0.32347 0.32504 0.32885 Eigenvalues --- 0.33131 0.33205 0.34305 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37448 0.39720 0.41453 Eigenvalues --- 0.43781 0.45083 0.45795 0.46229 0.57847 Eigenvalues --- 0.92266 Eigenvalue 1 is 6.06D-05 Eigenvector: D45 D46 D47 D27 D30 1 0.37904 0.37391 0.37107 -0.27481 -0.26481 D28 D31 D29 D32 D37 1 -0.25737 -0.24737 -0.24429 -0.23429 -0.22871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94666603D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.133D+01 DidBck=T Rises=F En-DIIS coefs: 0.32846 0.00000 0.00000 0.00000 0.67154 Iteration 1 RMS(Cart)= 0.11435656 RMS(Int)= 0.24415568 Iteration 2 RMS(Cart)= 0.09667016 RMS(Int)= 0.17435916 Iteration 3 RMS(Cart)= 0.06955356 RMS(Int)= 0.11022857 Iteration 4 RMS(Cart)= 0.06654611 RMS(Int)= 0.05569901 Iteration 5 RMS(Cart)= 0.03829394 RMS(Int)= 0.03367382 Iteration 6 RMS(Cart)= 0.00721452 RMS(Int)= 0.03324014 Iteration 7 RMS(Cart)= 0.00024389 RMS(Int)= 0.03323973 Iteration 8 RMS(Cart)= 0.00001063 RMS(Int)= 0.03323973 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.03323973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63637 R2 2.64478 0.00003 0.00011 -0.00045 0.01246 2.65724 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R4 2.65400 0.00011 0.00026 0.01345 0.00954 2.66354 R5 2.05691 -0.00002 -0.00007 0.00095 0.00088 2.05779 R6 2.65980 0.00056 0.00063 -0.00393 -0.01118 2.64862 R7 2.80655 0.00011 0.00055 0.00527 0.03844 2.84499 R8 2.65105 0.00033 0.00057 0.01707 0.00915 2.66019 R9 2.83473 0.00059 0.00091 0.01978 -0.00659 2.82814 R10 2.63739 -0.00007 -0.00029 -0.00861 -0.00465 2.63274 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05669 -0.00001 0.00003 0.00008 0.00011 2.05680 R13 3.15574 0.00091 0.00234 0.01817 0.00767 3.16341 R14 3.46783 0.00014 0.00156 -0.03628 -0.00854 3.45928 R15 2.75496 0.00066 0.00102 0.01325 0.01427 2.76924 R16 2.70716 0.00072 0.00190 -0.00974 -0.03733 2.66983 R17 2.09921 0.00026 0.00009 0.00284 0.00294 2.10214 R18 2.09754 0.00026 0.00046 0.00229 0.00275 2.10029 R19 2.08637 0.00011 -0.00013 0.00574 0.00562 2.09198 R20 2.09103 -0.00007 -0.00071 0.00426 0.00355 2.09458 A1 2.09574 0.00012 0.00021 -0.00809 -0.00166 2.09409 A2 2.09337 -0.00005 0.00009 0.00599 0.00297 2.09634 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00130 2.09275 A4 2.09947 -0.00002 -0.00020 0.01722 0.00588 2.10535 A5 2.09144 0.00002 0.00031 -0.00679 -0.00093 2.09051 A6 2.09227 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A7 2.08857 -0.00001 0.00021 -0.00734 -0.00933 2.07925 A8 2.10577 -0.00018 -0.00026 -0.07535 -0.02856 2.07722 A9 2.08871 0.00019 -0.00004 0.08333 0.03774 2.12645 A10 2.08696 -0.00014 -0.00031 -0.01460 0.00984 2.09680 A11 2.12295 0.00025 0.00087 0.11962 0.01452 2.13747 A12 2.07285 -0.00011 -0.00036 -0.10408 -0.02405 2.04880 A13 2.10242 -0.00005 -0.00006 0.01826 -0.00151 2.10091 A14 2.09304 0.00002 -0.00009 -0.01045 -0.00071 2.09233 A15 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08998 A17 2.09550 -0.00007 -0.00037 0.00083 -0.00050 2.09500 A18 2.09465 -0.00003 0.00014 0.00438 0.00356 2.09820 A19 1.70231 0.00044 -0.00140 -0.01986 -0.11262 1.58968 A20 1.96415 0.00011 0.00407 -0.02142 -0.00641 1.95775 A21 1.87466 -0.00040 -0.00252 0.01476 0.00173 1.87639 A22 2.16046 -0.00031 -0.00168 -0.02445 -0.18479 1.97567 A23 2.02688 -0.00027 -0.00111 0.08322 -0.08361 1.94327 A24 1.93025 0.00020 0.00247 -0.00355 0.05626 1.98652 A25 1.95821 -0.00013 -0.00140 -0.05645 -0.04088 1.91732 A26 1.81891 -0.00001 -0.00122 -0.08516 -0.02992 1.78899 A27 1.81263 0.00024 0.00097 0.06085 0.11160 1.92424 A28 1.90750 -0.00002 0.00024 0.00030 -0.00782 1.89968 A29 1.89881 -0.00032 -0.00545 0.08484 0.05933 1.95814 A30 1.96438 0.00007 0.00092 -0.02678 -0.01182 1.95255 A31 1.94180 -0.00001 0.00087 -0.03064 -0.03400 1.90780 A32 1.91225 0.00009 0.00204 -0.00910 0.00173 1.91399 A33 1.88882 0.00024 0.00201 -0.01499 -0.00964 1.87918 A34 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 D1 -0.01314 0.00007 0.00343 0.01216 0.01595 0.00281 D2 3.12436 0.00000 0.00343 0.01882 0.02362 -3.13520 D3 3.13479 0.00007 0.00377 0.00967 0.01309 -3.13531 D4 -0.01089 0.00000 0.00377 0.01632 0.02076 0.00986 D5 0.00300 -0.00002 -0.00217 -0.00208 -0.00494 -0.00195 D6 -3.13241 0.00000 -0.00148 -0.00526 -0.00714 -3.13955 D7 3.13825 -0.00002 -0.00251 0.00043 -0.00207 3.13618 D8 0.00285 0.00000 -0.00182 -0.00275 -0.00427 -0.00142 D9 0.00727 -0.00005 -0.00031 -0.01082 -0.01019 -0.00292 D10 3.13193 -0.00016 -0.00549 0.03355 0.03114 -3.12011 D11 -3.13023 0.00002 -0.00031 -0.01748 -0.01786 3.13510 D12 -0.00557 -0.00008 -0.00549 0.02689 0.02348 0.01791 D13 0.00862 -0.00003 -0.00404 -0.00071 -0.00644 0.00218 D14 -3.10148 -0.00022 -0.01348 -0.03402 -0.05400 3.12771 D15 -3.11621 0.00008 0.00109 -0.04310 -0.04832 3.11866 D16 0.05688 -0.00011 -0.00834 -0.07641 -0.09588 -0.03900 D17 -2.35940 0.00013 0.01498 -0.38270 -0.37811 -2.73751 D18 -0.23670 0.00007 0.01437 -0.35263 -0.34120 -0.57790 D19 1.84456 0.00004 0.01545 -0.39951 -0.38209 1.46247 D20 0.76525 0.00002 0.00981 -0.33920 -0.33609 0.42916 D21 2.88796 -0.00004 0.00919 -0.30913 -0.29918 2.58878 D22 -1.31397 -0.00007 0.01027 -0.35601 -0.34007 -1.65404 D23 -0.01881 0.00008 0.00533 0.01071 0.01744 -0.00137 D24 3.12159 -0.00001 0.00539 0.02003 0.02586 -3.13573 D25 3.09219 0.00028 0.01450 0.04706 0.06330 -3.12769 D26 -0.05059 0.00018 0.01457 0.05639 0.07172 0.02113 D27 -0.54173 0.00015 0.00557 0.88058 0.86995 0.32822 D28 1.52580 0.00010 0.00509 0.82385 0.81385 2.33966 D29 -2.62265 0.00013 0.00620 0.78201 0.81416 -1.80848 D30 2.63111 -0.00004 -0.00379 0.84600 0.82305 -2.82902 D31 -1.58454 -0.00009 -0.00427 0.78927 0.76695 -0.81758 D32 0.55020 -0.00006 -0.00316 0.74743 0.76726 1.31746 D33 0.01305 -0.00006 -0.00223 -0.00935 -0.01182 0.00123 D34 -3.13473 -0.00008 -0.00291 -0.00619 -0.00963 3.13882 D35 -3.12736 0.00003 -0.00229 -0.01865 -0.02022 3.13560 D36 0.00805 0.00001 -0.00298 -0.01548 -0.01804 -0.00999 D37 0.64252 0.00011 0.00860 0.73271 0.67978 1.32230 D38 -1.31988 0.00030 0.01087 0.73280 0.73228 -0.58759 D39 -1.01673 -0.00006 -0.00883 0.07709 0.09880 -0.91793 D40 3.11227 0.00001 -0.00773 0.06097 0.07196 -3.09895 D41 1.09533 -0.00011 -0.00980 0.08105 0.08663 1.18196 D42 1.01711 0.00012 -0.00573 0.04993 0.04917 1.06627 D43 -1.13708 0.00019 -0.00463 0.03382 0.02233 -1.11475 D44 3.12916 0.00007 -0.00670 0.05389 0.03699 -3.11703 D45 0.05756 -0.00007 -0.00659 -1.21437 -1.16524 -1.10768 D46 -2.07004 -0.00015 -0.00816 -1.19748 -1.16791 3.04523 D47 2.21603 -0.00022 -0.00833 -1.18869 -1.19100 1.02503 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460809 0.001800 NO RMS Displacement 0.347909 0.001200 NO Predicted change in Energy=-8.127571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884944 -1.023248 0.178732 2 6 0 1.624002 -1.397697 0.643642 3 6 0 0.531148 -0.512836 0.547047 4 6 0 0.726822 0.753769 -0.020294 5 6 0 2.000268 1.129694 -0.487920 6 6 0 3.075107 0.248771 -0.389656 7 1 0 3.721902 -1.715563 0.252193 8 1 0 1.481837 -2.381327 1.088656 9 1 0 2.148950 2.117668 -0.923346 10 1 0 4.058053 0.541075 -0.754371 11 16 0 -2.191343 -0.033139 0.307283 12 8 0 -1.472036 1.434236 0.670195 13 6 0 -0.383792 1.744833 -0.175559 14 1 0 -0.114870 2.775059 0.146564 15 1 0 -0.716858 1.775561 -1.235458 16 6 0 -0.807090 -0.943642 1.085630 17 1 0 -0.966540 -2.033099 0.970855 18 1 0 -0.844602 -0.745362 2.175509 19 8 0 -2.158933 -0.324810 -1.128447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395108 0.000000 3 C 2.436500 1.409482 0.000000 4 C 2.802658 2.423746 1.401589 0.000000 5 C 2.421205 2.794586 2.434620 1.407713 0.000000 6 C 1.406151 2.425751 2.815881 2.430204 1.393183 7 H 1.088667 2.157651 3.422632 3.891318 3.406945 8 H 2.154308 1.088933 2.165273 3.410079 3.883507 9 H 3.409050 3.884432 3.420365 2.167527 1.089861 10 H 2.166558 3.411434 3.904290 3.417778 2.156837 11 S 5.173541 4.065958 2.774807 3.040102 4.422005 12 O 5.026334 4.195950 2.796247 2.403079 3.672992 13 C 4.297956 3.818091 2.540933 1.496589 2.481876 14 H 4.840151 4.547819 3.374608 2.195883 2.753835 15 H 4.775588 4.368090 3.157785 2.145902 2.891147 16 C 3.802620 2.512315 1.505505 2.541094 3.828321 17 H 4.059703 2.687325 2.175749 3.408297 4.575285 18 H 4.239558 2.977611 2.144445 3.088417 4.324693 19 O 5.257112 4.313002 3.174771 3.273976 4.452506 6 7 8 9 10 6 C 0.000000 7 H 2.165392 0.000000 8 H 3.411939 2.482096 0.000000 9 H 2.152991 4.306940 4.973344 0.000000 10 H 1.088412 2.493709 4.309764 2.481707 0.000000 11 S 5.319840 6.148175 4.429084 4.997856 6.364887 12 O 4.817169 6.088756 4.843448 4.014722 5.780053 13 C 3.774655 5.386468 4.701489 2.667016 4.638323 14 H 4.104341 5.907425 5.479537 2.588774 4.818263 15 H 4.174382 5.839833 5.245520 2.902982 4.955318 16 C 4.320853 4.669288 2.702986 4.705930 5.409215 17 H 4.836614 4.753819 2.475821 5.524776 5.903331 18 H 4.788788 5.049099 3.044659 5.173123 5.854498 19 O 5.316953 6.198757 4.732866 4.956373 6.288132 11 12 13 14 15 11 S 0.000000 12 O 1.674006 0.000000 13 C 2.581000 1.412815 0.000000 14 H 3.496219 1.978357 1.112406 0.000000 15 H 2.797419 2.078055 1.111424 1.808692 0.000000 16 C 1.830573 2.503805 2.999613 3.897403 3.576263 17 H 2.437275 3.516864 3.990818 4.952089 4.408634 18 H 2.410652 2.722185 3.455566 4.128255 4.243356 19 O 1.465416 2.607908 2.888346 3.925944 2.550018 16 17 18 19 16 C 0.000000 17 H 1.107030 0.000000 18 H 1.108403 1.767577 0.000000 19 O 2.666941 2.957554 3.580567 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950192 -0.833812 0.132990 2 6 0 -1.719453 -1.441618 -0.116363 3 6 0 -0.547570 -0.667695 -0.236258 4 6 0 -0.633315 0.725114 -0.105174 5 6 0 -1.876426 1.336235 0.145554 6 6 0 -3.029950 0.563977 0.263703 7 1 0 -3.849142 -1.440194 0.229871 8 1 0 -1.662475 -2.523825 -0.222935 9 1 0 -1.939173 2.420068 0.241293 10 1 0 -3.989380 1.038897 0.460138 11 16 0 2.200823 -0.369551 0.002482 12 8 0 1.641545 0.963153 -0.842151 13 6 0 0.565035 1.616434 -0.201532 14 1 0 0.409183 2.510788 -0.844407 15 1 0 0.868158 1.952444 0.813592 16 6 0 0.756632 -1.358611 -0.533307 17 1 0 0.803830 -2.365225 -0.075032 18 1 0 0.845687 -1.519156 -1.626400 19 8 0 2.097402 -0.188293 1.452963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1708982 0.7489107 0.6345420 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9106199138 Hartrees. Integral buffers will 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: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997180 0.074014 -0.012270 0.001798 Ang= 8.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741163304435E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001629216 0.003636861 -0.001394167 2 6 -0.000102801 0.001010596 -0.000141664 3 6 -0.006077593 -0.005832929 0.003655312 4 6 0.009223865 0.001295307 -0.000799576 5 6 0.000193085 -0.001987078 0.001281692 6 6 -0.000841427 -0.004211482 0.001439468 7 1 -0.000227595 0.000303286 0.000094126 8 1 0.000107988 0.000212710 -0.000446916 9 1 -0.000313505 -0.000551377 -0.000100141 10 1 -0.000256476 -0.000261093 0.000313483 11 16 -0.002894081 -0.017511500 0.006923534 12 8 -0.012288954 0.014011456 -0.000954431 13 6 0.007653738 0.009656954 -0.003722957 14 1 0.001898276 -0.001103335 -0.000217217 15 1 -0.001490545 0.001376583 -0.001432211 16 6 0.006456301 -0.004988001 -0.003263503 17 1 0.001398633 0.001218279 -0.000933383 18 1 -0.000082733 0.000599819 -0.000135695 19 8 -0.000726961 0.003124946 -0.000165753 ------------------------------------------------------------------- Cartesian Forces: Max 0.017511500 RMS 0.004584438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014010313 RMS 0.002968317 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.19D-03 DEPred=-8.13D-03 R=-3.93D-01 Trust test=-3.93D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51965. Iteration 1 RMS(Cart)= 0.09266944 RMS(Int)= 0.06922812 Iteration 2 RMS(Cart)= 0.06304523 RMS(Int)= 0.01336496 Iteration 3 RMS(Cart)= 0.01320082 RMS(Int)= 0.00616194 Iteration 4 RMS(Cart)= 0.00022544 RMS(Int)= 0.00615898 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00615898 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00615898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00267 -0.00024 0.00000 -0.00170 2.63467 R2 2.65724 -0.00502 -0.00654 0.00000 -0.00879 2.64845 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66354 -0.00232 -0.00401 0.00000 -0.00324 2.66030 R5 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05741 R6 2.64862 0.00677 0.00571 0.00000 0.00735 2.65596 R7 2.84499 -0.00606 -0.01937 0.00000 -0.02452 2.82047 R8 2.66019 -0.00147 -0.00357 0.00000 -0.00213 2.65807 R9 2.82814 0.00994 0.00486 0.00000 0.00924 2.83738 R10 2.63274 -0.00041 0.00190 0.00000 0.00112 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R13 3.16341 0.01401 -0.00323 0.00000 -0.00227 3.16114 R14 3.45928 0.00132 0.00172 0.00000 -0.00211 3.45717 R15 2.76924 -0.00048 -0.00674 0.00000 -0.00674 2.76249 R16 2.66983 0.01395 0.01807 0.00000 0.02326 2.69310 R17 2.10214 -0.00063 -0.00126 0.00000 -0.00126 2.10089 R18 2.10029 0.00185 -0.00130 0.00000 -0.00130 2.09898 R19 2.09198 -0.00130 -0.00227 0.00000 -0.00227 2.08971 R20 2.09458 -0.00002 -0.00129 0.00000 -0.00129 2.09329 A1 2.09409 0.00103 0.00034 0.00000 -0.00070 2.09338 A2 2.09634 -0.00048 -0.00122 0.00000 -0.00070 2.09565 A3 2.09275 -0.00055 0.00088 0.00000 0.00140 2.09415 A4 2.10535 0.00061 -0.00179 0.00000 0.00027 2.10562 A5 2.09051 -0.00044 -0.00012 0.00000 -0.00115 2.08936 A6 2.08732 -0.00018 0.00191 0.00000 0.00089 2.08821 A7 2.07925 -0.00059 0.00414 0.00000 0.00426 2.08351 A8 2.07722 -0.00437 0.00955 0.00000 0.00089 2.07811 A9 2.12645 0.00496 -0.01357 0.00000 -0.00491 2.12155 A10 2.09680 -0.00252 -0.00597 0.00000 -0.01012 2.08668 A11 2.13747 0.00020 0.00026 0.00000 0.01863 2.15610 A12 2.04880 0.00230 0.00559 0.00000 -0.00843 2.04037 A13 2.10091 0.00063 0.00197 0.00000 0.00539 2.10629 A14 2.09233 -0.00049 -0.00024 0.00000 -0.00194 2.09039 A15 2.08993 -0.00014 -0.00172 0.00000 -0.00343 2.08650 A16 2.08998 0.00084 0.00120 0.00000 0.00084 2.09082 A17 2.09500 -0.00065 0.00041 0.00000 0.00058 2.09558 A18 2.09820 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A19 1.58968 0.00323 0.05789 0.00000 0.07469 1.66437 A20 1.95775 -0.00412 0.00041 0.00000 -0.00139 1.95636 A21 1.87639 0.00013 0.00093 0.00000 0.00200 1.87839 A22 1.97567 0.00052 0.09350 0.00000 0.12710 2.10277 A23 1.94327 -0.00358 0.04837 0.00000 0.07964 2.02291 A24 1.98652 0.00106 -0.03014 0.00000 -0.03837 1.94815 A25 1.91732 0.00012 0.01812 0.00000 0.01173 1.92905 A26 1.78899 0.00215 0.00993 0.00000 -0.00041 1.78858 A27 1.92424 0.00070 -0.05334 0.00000 -0.06287 1.86137 A28 1.89968 -0.00030 0.00410 0.00000 0.00613 1.90581 A29 1.95814 0.00144 -0.02248 0.00000 -0.01893 1.93921 A30 1.95255 -0.00092 0.00380 0.00000 0.00150 1.95406 A31 1.90780 -0.00093 0.01485 0.00000 0.01540 1.92320 A32 1.91399 0.00049 -0.00222 0.00000 -0.00469 1.90929 A33 1.87918 -0.00093 0.00336 0.00000 0.00375 1.88293 A34 1.84743 0.00078 0.00401 0.00000 0.00443 1.85186 D1 0.00281 -0.00007 -0.00896 0.00000 -0.00889 -0.00608 D2 -3.13520 -0.00022 -0.01227 0.00000 -0.01263 3.13535 D3 -3.13531 -0.00003 -0.00762 0.00000 -0.00742 3.14046 D4 0.00986 -0.00018 -0.01094 0.00000 -0.01116 -0.00130 D5 -0.00195 0.00004 0.00334 0.00000 0.00362 0.00167 D6 -3.13955 0.00008 0.00416 0.00000 0.00415 -3.13540 D7 3.13618 0.00000 0.00200 0.00000 0.00214 3.13832 D8 -0.00142 0.00004 0.00283 0.00000 0.00267 0.00125 D9 -0.00292 -0.00001 0.00464 0.00000 0.00409 0.00117 D10 -3.12011 -0.00016 -0.01268 0.00000 -0.01356 -3.13367 D11 3.13510 0.00014 0.00795 0.00000 0.00782 -3.14026 D12 0.01791 -0.00001 -0.00937 0.00000 -0.00983 0.00808 D13 0.00218 0.00013 0.00519 0.00000 0.00586 0.00804 D14 3.12771 -0.00082 0.02841 0.00000 0.03047 -3.12501 D15 3.11866 0.00015 0.02290 0.00000 0.02406 -3.14047 D16 -0.03900 -0.00080 0.04612 0.00000 0.04866 0.00966 D17 -2.73751 -0.00076 0.16264 0.00000 0.16612 -2.57139 D18 -0.57790 0.00027 0.14607 0.00000 0.14708 -0.43081 D19 1.46247 0.00010 0.16316 0.00000 0.16334 1.62581 D20 0.42916 -0.00084 0.14492 0.00000 0.14794 0.57710 D21 2.58878 0.00020 0.12836 0.00000 0.12890 2.71768 D22 -1.65404 0.00003 0.14544 0.00000 0.14515 -1.50888 D23 -0.00137 -0.00016 -0.01083 0.00000 -0.01117 -0.01253 D24 -3.13573 -0.00044 -0.01450 0.00000 -0.01440 3.13305 D25 -3.12769 0.00075 -0.03297 0.00000 -0.03441 3.12108 D26 0.02113 0.00047 -0.03664 0.00000 -0.03764 -0.01652 D27 0.32822 0.00025 -0.38787 0.00000 -0.38743 -0.05921 D28 2.33966 0.00125 -0.36338 0.00000 -0.36033 1.97933 D29 -1.80848 0.00169 -0.36631 0.00000 -0.37064 -2.17912 D30 -2.82902 -0.00071 -0.36507 0.00000 -0.36345 3.09071 D31 -0.81758 0.00028 -0.34058 0.00000 -0.33635 -1.15394 D32 1.31746 0.00073 -0.34352 0.00000 -0.34667 0.97079 D33 0.00123 0.00008 0.00660 0.00000 0.00644 0.00767 D34 3.13882 0.00004 0.00578 0.00000 0.00591 -3.13845 D35 3.13560 0.00036 0.01026 0.00000 0.00967 -3.13791 D36 -0.00999 0.00032 0.00944 0.00000 0.00914 -0.00085 D37 1.32230 -0.00473 -0.30498 0.00000 -0.29575 1.02655 D38 -0.58759 -0.00561 -0.33308 0.00000 -0.33166 -0.91925 D39 -0.91793 0.00278 -0.03982 0.00000 -0.04497 -0.96290 D40 -3.09895 0.00257 -0.02756 0.00000 -0.03017 -3.12912 D41 1.18196 0.00190 -0.03296 0.00000 -0.03500 1.14696 D42 1.06627 -0.00043 -0.01693 0.00000 -0.01814 1.04813 D43 -1.11475 -0.00064 -0.00467 0.00000 -0.00334 -1.11809 D44 -3.11703 -0.00131 -0.01007 0.00000 -0.00817 -3.12520 D45 -1.10768 0.00574 0.51953 0.00000 0.51478 -0.59290 D46 3.04523 0.00500 0.52326 0.00000 0.51919 -2.71877 D47 1.02503 0.00394 0.53560 0.00000 0.53774 1.56277 Item Value Threshold Converged? Maximum Force 0.014010 0.000450 NO RMS Force 0.002968 0.000300 NO Maximum Displacement 0.712613 0.001800 NO RMS Displacement 0.158844 0.001200 NO Predicted change in Energy=-3.826500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859780 -1.040868 0.139444 2 6 0 1.609021 -1.394449 0.643827 3 6 0 0.528207 -0.494853 0.577638 4 6 0 0.718539 0.769851 -0.005167 5 6 0 1.981199 1.113115 -0.521257 6 6 0 3.047156 0.218238 -0.446849 7 1 0 3.689567 -1.743520 0.196455 8 1 0 1.466158 -2.375756 1.093241 9 1 0 2.130519 2.089789 -0.981089 10 1 0 4.021185 0.494193 -0.846440 11 16 0 -2.170139 -0.164644 0.188867 12 8 0 -1.648378 1.414992 0.364335 13 6 0 -0.361731 1.807769 -0.106034 14 1 0 -0.136583 2.695890 0.523662 15 1 0 -0.493525 2.131556 -1.160322 16 6 0 -0.792776 -0.906013 1.137631 17 1 0 -0.909801 -2.005470 1.156476 18 1 0 -0.883884 -0.569254 2.188980 19 8 0 -2.057547 -0.630623 -1.192141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394209 0.000000 3 C 2.434415 1.407768 0.000000 4 C 2.807940 2.428650 1.405476 0.000000 5 C 2.418279 2.789949 2.429880 1.406588 0.000000 6 C 1.401498 2.420447 2.811259 2.433479 1.393775 7 H 1.088815 2.156540 3.420332 3.896754 3.404997 8 H 2.152635 1.088736 2.164115 3.414714 3.878672 9 H 3.404178 3.879720 3.417222 2.165259 1.089786 10 H 2.162693 3.406817 3.899629 3.419239 2.156468 11 S 5.105907 4.000182 2.746134 3.042267 4.401198 12 O 5.138610 4.310652 2.903538 2.480935 3.748230 13 C 4.307334 3.834104 2.561536 1.501477 2.478764 14 H 4.805119 4.448870 3.259708 2.172676 2.842891 15 H 4.795656 4.484235 3.310962 2.158176 2.751342 16 C 3.788895 2.500208 1.492528 2.529541 3.811000 17 H 4.021759 2.642086 2.164459 3.421010 4.571459 18 H 4.293954 3.046805 2.143820 3.029066 4.287709 19 O 5.110922 4.171082 3.136347 3.328196 4.449964 6 7 8 9 10 6 C 0.000000 7 H 2.162181 0.000000 8 H 3.405912 2.479415 0.000000 9 H 2.151358 4.302500 4.968432 0.000000 10 H 1.088373 2.490976 4.304316 2.477635 0.000000 11 S 5.269810 6.068695 4.350811 4.994689 6.311768 12 O 4.913073 6.204680 4.959981 4.067626 5.870076 13 C 3.776676 5.395941 4.720309 2.656419 4.635044 14 H 4.149319 5.869826 5.349279 2.787720 4.900171 15 H 4.087329 5.861341 5.406918 2.630489 4.812700 16 C 4.303440 4.656032 2.695347 4.691424 5.391784 17 H 4.813838 4.705789 2.405471 5.530269 5.880018 18 H 4.798002 5.124990 3.160188 5.119226 5.865526 19 O 5.228195 6.016316 4.548072 4.998508 6.191583 11 12 13 14 15 11 S 0.000000 12 O 1.672803 0.000000 13 C 2.692159 1.425126 0.000000 14 H 3.525633 1.987865 1.111741 0.000000 15 H 3.147043 2.042482 1.110734 1.811542 0.000000 16 C 1.829456 2.591738 3.016143 3.712311 3.820598 17 H 2.431740 3.587832 4.054023 4.806360 4.759814 18 H 2.412180 2.801966 3.345142 3.740709 4.320253 19 O 1.461848 2.602802 3.162464 4.207109 3.174400 16 17 18 19 16 C 0.000000 17 H 1.105828 0.000000 18 H 1.107720 1.769026 0.000000 19 O 2.665206 2.953562 3.579558 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910410 -0.871323 0.138564 2 6 0 -1.681498 -1.436745 -0.198914 3 6 0 -0.536429 -0.630753 -0.343841 4 6 0 -0.639934 0.756522 -0.143544 5 6 0 -1.881709 1.316161 0.207580 6 6 0 -3.011460 0.511367 0.343881 7 1 0 -3.790336 -1.503338 0.247221 8 1 0 -1.606041 -2.512045 -0.351832 9 1 0 -1.964145 2.390385 0.371536 10 1 0 -3.968551 0.954175 0.613052 11 16 0 2.171853 -0.390191 0.041630 12 8 0 1.775630 1.108836 -0.586222 13 6 0 0.514547 1.704713 -0.293676 14 1 0 0.369298 2.394053 -1.153723 15 1 0 0.651771 2.301132 0.633246 16 6 0 0.759086 -1.271692 -0.715968 17 1 0 0.792025 -2.337710 -0.423776 18 1 0 0.894527 -1.250057 -1.815163 19 8 0 1.999200 -0.441717 1.492331 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0760306 0.7572185 0.6364992 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9007082761 Hartrees. Integral buffers will 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 Lowest energy guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027598 -0.004435 0.000685 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 -0.034222 0.005759 -0.001003 Ang= -3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776504618959E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000531329 0.000885585 -0.000443204 2 6 -0.000023636 0.000319595 -0.000127546 3 6 -0.001826240 -0.001043892 0.000615297 4 6 0.001925270 -0.000573860 0.002073646 5 6 -0.000024123 -0.000356691 0.000569934 6 6 -0.000335242 -0.001156096 0.000252945 7 1 -0.000068662 0.000080391 0.000028613 8 1 0.000031480 0.000015402 -0.000135534 9 1 -0.000105287 -0.000120078 -0.000074295 10 1 -0.000077206 -0.000059321 0.000081083 11 16 0.000531813 -0.004156234 0.001276955 12 8 -0.002231514 0.003895149 0.000234820 13 6 0.000704782 0.001540083 -0.002174824 14 1 0.000285916 -0.000198473 0.000246094 15 1 -0.000354769 0.000423834 -0.000734595 16 6 0.002008648 -0.000659758 -0.001300690 17 1 0.000371513 0.000264157 -0.000349353 18 1 -0.000069598 0.000291188 0.000070354 19 8 -0.000211818 0.000609019 -0.000109700 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156234 RMS 0.001120773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003605285 RMS 0.000724156 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01596 0.01620 0.01721 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02516 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07568 0.09836 0.10702 0.12176 0.12357 Eigenvalues --- 0.15450 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21729 0.22001 0.22684 0.23068 Eigenvalues --- 0.24278 0.24713 0.32493 0.32541 0.32888 Eigenvalues --- 0.33161 0.33230 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38366 0.39553 0.41448 Eigenvalues --- 0.43922 0.45746 0.46104 0.46439 0.50137 Eigenvalues --- 0.91977 RFO step: Lambda=-1.86302087D-04 EMin= 2.77111329D-04 Quartic linear search produced a step of -0.10428. Iteration 1 RMS(Cart)= 0.01810778 RMS(Int)= 0.00053839 Iteration 2 RMS(Cart)= 0.00027851 RMS(Int)= 0.00049468 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00087 0.00013 -0.00158 -0.00158 2.63310 R2 2.64845 -0.00140 -0.00039 -0.00147 -0.00205 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00020 2.05737 R4 2.66030 -0.00066 -0.00047 -0.00040 -0.00081 2.65949 R5 2.05741 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65596 0.00041 0.00038 -0.00254 -0.00207 2.65390 R7 2.82047 -0.00284 -0.00133 -0.00425 -0.00601 2.81446 R8 2.65807 -0.00048 -0.00050 -0.00049 -0.00087 2.65720 R9 2.83738 0.00249 0.00001 0.00322 0.00357 2.84095 R10 2.63385 -0.00018 0.00026 -0.00085 -0.00064 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 3.16114 0.00361 -0.00041 0.00730 0.00703 3.16817 R14 3.45717 -0.00032 0.00057 -0.00261 -0.00237 3.45480 R15 2.76249 -0.00011 -0.00065 0.00107 0.00042 2.76291 R16 2.69310 0.00235 0.00120 0.00110 0.00274 2.69584 R17 2.10089 0.00004 -0.00012 0.00026 0.00014 2.10103 R18 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 R19 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08908 R20 2.09329 0.00016 -0.00012 0.00080 0.00067 2.09396 A1 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A3 2.09415 -0.00005 0.00003 0.00007 0.00014 2.09429 A4 2.10562 0.00008 -0.00039 0.00077 0.00054 2.10615 A5 2.08936 -0.00009 0.00010 -0.00042 -0.00041 2.08896 A6 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08808 A7 2.08351 0.00015 0.00039 0.00000 0.00042 2.08394 A8 2.07811 -0.00100 0.00182 -0.00553 -0.00437 2.07374 A9 2.12155 0.00085 -0.00221 0.00549 0.00392 2.12546 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00120 2.08549 A11 2.15610 0.00081 -0.00189 0.00431 0.00380 2.15990 A12 2.04037 -0.00012 0.00200 -0.00347 -0.00262 2.03775 A13 2.10629 0.00020 -0.00017 0.00083 0.00094 2.10724 A14 2.09039 -0.00016 0.00015 -0.00089 -0.00088 2.08951 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A17 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A19 1.66437 0.00129 0.00383 -0.00108 0.00413 1.66850 A20 1.95636 -0.00078 0.00023 -0.00443 -0.00437 1.95199 A21 1.87839 0.00017 -0.00002 0.00121 0.00126 1.87965 A22 2.10277 -0.00162 0.00551 -0.01726 -0.00900 2.09377 A23 2.02291 -0.00096 0.00140 -0.00824 -0.00433 2.01858 A24 1.94815 -0.00011 -0.00205 0.00198 -0.00076 1.94739 A25 1.92905 0.00050 0.00241 -0.00052 0.00142 1.93047 A26 1.78858 0.00003 0.00204 -0.00394 -0.00272 1.78586 A27 1.86137 0.00054 -0.00415 0.00966 0.00472 1.86609 A28 1.90581 0.00003 0.00018 0.00153 0.00186 1.90766 A29 1.93921 0.00004 -0.00254 0.00629 0.00402 1.94323 A30 1.95406 -0.00040 0.00060 -0.00325 -0.00283 1.95122 A31 1.92320 0.00011 0.00137 -0.00281 -0.00138 1.92182 A32 1.90929 0.00027 0.00004 0.00034 0.00023 1.90952 A33 1.88293 -0.00024 0.00028 -0.00243 -0.00214 1.88079 A34 1.85186 0.00023 0.00034 0.00162 0.00200 1.85386 D1 -0.00608 -0.00001 -0.00087 0.00339 0.00253 -0.00355 D2 3.13535 -0.00015 -0.00115 0.00272 0.00156 3.13691 D3 3.14046 0.00003 -0.00076 0.00206 0.00131 -3.14141 D4 -0.00130 -0.00010 -0.00103 0.00139 0.00035 -0.00095 D5 0.00167 0.00003 0.00029 -0.00156 -0.00125 0.00042 D6 -3.13540 0.00005 0.00040 -0.00130 -0.00090 -3.13631 D7 3.13832 -0.00001 0.00018 -0.00023 -0.00004 3.13828 D8 0.00125 0.00001 0.00029 0.00003 0.00031 0.00156 D9 0.00117 -0.00003 0.00050 -0.00108 -0.00060 0.00057 D10 -3.13367 -0.00030 -0.00113 0.00401 0.00283 -3.13084 D11 -3.14026 0.00010 0.00078 -0.00041 0.00037 -3.13989 D12 0.00808 -0.00016 -0.00086 0.00468 0.00380 0.01188 D13 0.00804 0.00005 0.00043 -0.00303 -0.00257 0.00547 D14 -3.12501 -0.00048 0.00252 -0.02384 -0.02121 3.13697 D15 -3.14047 0.00032 0.00209 -0.00830 -0.00615 3.13657 D16 0.00966 -0.00022 0.00418 -0.02911 -0.02478 -0.01512 D17 -2.57139 -0.00007 0.01531 -0.02814 -0.01261 -2.58400 D18 -0.43081 0.00003 0.01397 -0.02546 -0.01143 -0.44224 D19 1.62581 0.00013 0.01571 -0.02731 -0.01161 1.61420 D20 0.57710 -0.00034 0.01365 -0.02291 -0.00908 0.56802 D21 2.71768 -0.00024 0.01232 -0.02023 -0.00790 2.70978 D22 -1.50888 -0.00014 0.01405 -0.02208 -0.00807 -1.51696 D23 -0.01253 -0.00003 -0.00101 0.00489 0.00387 -0.00867 D24 3.13305 -0.00021 -0.00141 -0.00116 -0.00255 3.13050 D25 3.12108 0.00047 -0.00303 0.02437 0.02125 -3.14086 D26 -0.01652 0.00029 -0.00343 0.01833 0.01483 -0.00169 D27 -0.05921 0.00106 -0.03743 0.09078 0.05339 -0.00582 D28 1.97933 0.00035 -0.03534 0.08143 0.04632 2.02565 D29 -2.17912 0.00066 -0.03486 0.08438 0.04916 -2.12997 D30 3.09071 0.00055 -0.03536 0.07047 0.03522 3.12593 D31 -1.15394 -0.00016 -0.03327 0.06112 0.02815 -1.12579 D32 0.97079 0.00014 -0.03278 0.06407 0.03099 1.00178 D33 0.00767 0.00000 0.00065 -0.00259 -0.00195 0.00572 D34 -3.13845 -0.00003 0.00054 -0.00284 -0.00230 -3.14075 D35 -3.13791 0.00018 0.00105 0.00345 0.00446 -3.13345 D36 -0.00085 0.00015 0.00094 0.00319 0.00411 0.00326 D37 1.02655 -0.00044 -0.03036 0.04121 0.01159 1.03814 D38 -0.91925 -0.00103 -0.03225 0.04154 0.00939 -0.90986 D39 -0.96290 0.00001 -0.00330 0.01755 0.01382 -0.94908 D40 -3.12912 0.00030 -0.00238 0.01713 0.01450 -3.11462 D41 1.14696 0.00002 -0.00297 0.01634 0.01318 1.16014 D42 1.04813 -0.00027 -0.00150 0.01264 0.01106 1.05918 D43 -1.11809 0.00001 -0.00059 0.01222 0.01174 -1.10636 D44 -3.12520 -0.00027 -0.00117 0.01143 0.01041 -3.11479 D45 -0.59290 0.00018 0.05057 -0.09270 -0.04253 -0.63542 D46 -2.71877 0.00084 0.05086 -0.08775 -0.03726 -2.75603 D47 1.56277 0.00060 0.05140 -0.09144 -0.03995 1.52282 Item Value Threshold Converged? Maximum Force 0.003605 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.085529 0.001800 NO RMS Displacement 0.018090 0.001200 NO Predicted change in Energy=-9.261125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859389 -1.041187 0.139982 2 6 0 1.607799 -1.395493 0.639464 3 6 0 0.528267 -0.494826 0.576107 4 6 0 0.720363 0.772297 0.001834 5 6 0 1.985324 1.117555 -0.505973 6 6 0 3.049786 0.221081 -0.435856 7 1 0 3.687894 -1.745448 0.193755 8 1 0 1.462793 -2.379384 1.082398 9 1 0 2.135868 2.095855 -0.961737 10 1 0 4.025058 0.498409 -0.831150 11 16 0 -2.172387 -0.156604 0.209882 12 8 0 -1.642214 1.424424 0.383078 13 6 0 -0.363727 1.806536 -0.121487 14 1 0 -0.133391 2.713847 0.478402 15 1 0 -0.509025 2.096292 -1.185100 16 6 0 -0.787897 -0.911331 1.135027 17 1 0 -0.903580 -2.010755 1.137157 18 1 0 -0.872177 -0.589220 2.191896 19 8 0 -2.081177 -0.612103 -1.176424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393375 0.000000 3 C 2.433690 1.407339 0.000000 4 C 2.807711 2.427638 1.404383 0.000000 5 C 2.416902 2.787465 2.427692 1.406129 0.000000 6 C 1.400414 2.418460 2.809742 2.433439 1.393436 7 H 1.088712 2.155904 3.419574 3.896423 3.403696 8 H 2.151604 1.088696 2.163614 3.413490 3.876150 9 H 3.402690 3.877139 3.414817 2.164239 1.089704 10 H 2.161536 3.404807 3.898005 3.419048 2.156292 11 S 5.109417 4.001148 2.746278 3.045347 4.407095 12 O 5.138362 4.310481 2.903750 2.480400 3.747480 13 C 4.308872 3.836528 2.564870 1.503366 2.478017 14 H 4.813683 4.465910 3.277639 2.173851 2.829504 15 H 4.790181 4.472419 3.300260 2.161752 2.764220 16 C 3.782813 2.493863 1.489347 2.528552 3.807888 17 H 4.011777 2.633110 2.159398 3.416362 4.564205 18 H 4.282430 3.034864 2.140309 3.030888 4.284494 19 O 5.130909 4.185653 3.145523 3.339683 4.469636 6 7 8 9 10 6 C 0.000000 7 H 2.161209 0.000000 8 H 3.403830 2.478434 0.000000 9 H 2.150948 4.301110 4.965811 0.000000 10 H 1.088267 2.489780 4.302158 2.477484 0.000000 11 S 5.275482 6.071867 4.349318 5.000732 6.318316 12 O 4.912591 6.204351 4.959745 4.066110 5.869397 13 C 3.776847 5.397369 4.723075 2.652867 4.634248 14 H 4.145162 5.879502 5.371556 2.757798 4.890377 15 H 4.091811 5.854428 5.390852 2.654307 4.820417 16 C 4.298586 4.649134 2.687667 4.689135 5.386813 17 H 4.804639 4.694893 2.395539 5.523391 5.870401 18 H 4.789933 5.111132 3.144480 5.118922 5.857017 19 O 5.250659 6.036889 4.559088 5.016233 6.215992 11 12 13 14 15 11 S 0.000000 12 O 1.676523 0.000000 13 C 2.689790 1.426577 0.000000 14 H 3.531161 1.987019 1.111816 0.000000 15 H 3.128624 2.048098 1.111909 1.813757 0.000000 16 C 1.828201 2.598275 3.024161 3.741851 3.808747 17 H 2.430553 3.593699 4.055532 4.832082 4.734595 18 H 2.409581 2.814168 3.368963 3.793694 4.329891 19 O 1.462068 2.602341 3.148387 4.194552 3.131636 16 17 18 19 16 C 0.000000 17 H 1.105496 0.000000 18 H 1.108075 1.770374 0.000000 19 O 2.665505 2.948833 3.578796 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.912529 -0.871038 0.141844 2 6 0 -1.682856 -1.436972 -0.188486 3 6 0 -0.538096 -0.631618 -0.335228 4 6 0 -0.642259 0.755898 -0.144858 5 6 0 -1.886120 1.316434 0.195445 6 6 0 -3.015404 0.512152 0.335137 7 1 0 -3.792006 -1.503038 0.253153 8 1 0 -1.606173 -2.513223 -0.333617 9 1 0 -1.969005 2.391317 0.354221 10 1 0 -3.973617 0.956043 0.598031 11 16 0 2.173134 -0.391697 0.030437 12 8 0 1.770682 1.109801 -0.597467 13 6 0 0.516260 1.705641 -0.271084 14 1 0 0.368587 2.421669 -1.108719 15 1 0 0.663170 2.271624 0.674654 16 6 0 0.752256 -1.278247 -0.702674 17 1 0 0.782285 -2.339295 -0.393813 18 1 0 0.881544 -1.272480 -1.803166 19 8 0 2.020264 -0.432173 1.483928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0820357 0.7561294 0.6347320 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8686855649 Hartrees. Integral buffers will 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: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000935 -0.000908 -0.000079 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777920147812E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114961 0.000212923 -0.000174064 2 6 0.000182801 -0.000351466 0.000161361 3 6 -0.000732587 -0.000682175 0.000558984 4 6 0.000920677 0.000627090 0.000427006 5 6 0.000105191 0.000103507 -0.000059821 6 6 0.000174512 -0.000361402 -0.000014350 7 1 0.000014355 -0.000036317 0.000006103 8 1 0.000023776 -0.000089463 -0.000085907 9 1 0.000023945 0.000042420 0.000024551 10 1 0.000014189 0.000039017 0.000031892 11 16 -0.000028636 -0.003187894 0.001151222 12 8 -0.001139906 0.002959018 -0.000399597 13 6 0.000374409 0.000754042 -0.001043155 14 1 0.000242517 -0.000153916 0.000000142 15 1 -0.000219624 -0.000018181 0.000058811 16 6 0.000163532 -0.000509315 -0.000619044 17 1 -0.000032467 -0.000104867 -0.000172900 18 1 -0.000137494 0.000131131 0.000222553 19 8 -0.000064151 0.000625845 -0.000073788 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187894 RMS 0.000701536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002627612 RMS 0.000418867 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.42D-04 DEPred=-9.26D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.6060D-01 4.1654D-01 Trust test= 1.53D+00 RLast= 1.39D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01156 0.01615 0.01727 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02517 0.04462 0.05922 0.06310 0.06743 Eigenvalues --- 0.07102 0.09929 0.10724 0.12135 0.12338 Eigenvalues --- 0.14935 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19912 0.21149 0.22000 0.22702 0.22965 Eigenvalues --- 0.24433 0.24701 0.31933 0.32501 0.32653 Eigenvalues --- 0.33169 0.33298 0.33804 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37177 0.39711 0.41561 Eigenvalues --- 0.42612 0.44730 0.45814 0.46174 0.54857 Eigenvalues --- 0.91976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.55989269D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97965 -0.97965 Iteration 1 RMS(Cart)= 0.03902267 RMS(Int)= 0.00099948 Iteration 2 RMS(Cart)= 0.00119927 RMS(Int)= 0.00031546 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00031546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00018 -0.00154 0.00172 0.00025 2.63334 R2 2.64640 -0.00011 -0.00201 0.00146 -0.00042 2.64598 R3 2.05737 0.00003 -0.00019 0.00037 0.00018 2.05755 R4 2.65949 0.00048 -0.00079 0.00321 0.00236 2.66185 R5 2.05734 0.00004 -0.00007 0.00047 0.00039 2.05773 R6 2.65390 0.00132 -0.00202 0.00236 0.00007 2.65397 R7 2.81446 -0.00014 -0.00589 0.00401 -0.00171 2.81275 R8 2.65720 0.00029 -0.00085 0.00162 0.00070 2.65790 R9 2.84095 0.00128 0.00350 0.00077 0.00395 2.84490 R10 2.63321 0.00029 -0.00063 0.00107 0.00049 2.63371 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 3.16817 0.00263 0.00689 0.00769 0.01467 3.18284 R14 3.45480 -0.00019 -0.00232 -0.00302 -0.00507 3.44973 R15 2.76291 -0.00013 0.00041 0.00008 0.00049 2.76339 R16 2.69584 0.00131 0.00269 0.00093 0.00344 2.69928 R17 2.10103 -0.00008 0.00014 0.00011 0.00025 2.10128 R18 2.10120 -0.00003 0.00217 -0.00116 0.00102 2.10222 R19 2.08908 0.00011 -0.00062 0.00146 0.00085 2.08993 R20 2.09396 0.00026 0.00066 0.00196 0.00262 2.09658 A1 2.09291 0.00015 -0.00046 0.00013 -0.00029 2.09262 A2 2.09598 -0.00009 0.00032 -0.00029 0.00001 2.09598 A3 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09458 A4 2.10615 0.00002 0.00053 0.00059 0.00096 2.10712 A5 2.08896 -0.00007 -0.00040 -0.00080 -0.00112 2.08783 A6 2.08808 0.00005 -0.00013 0.00021 0.00015 2.08823 A7 2.08394 -0.00015 0.00042 -0.00154 -0.00106 2.08288 A8 2.07374 -0.00019 -0.00428 -0.00152 -0.00518 2.06856 A9 2.12546 0.00034 0.00384 0.00305 0.00618 2.13164 A10 2.08549 -0.00025 -0.00117 0.00065 -0.00032 2.08517 A11 2.15990 0.00020 0.00373 0.00139 0.00378 2.16368 A12 2.03775 0.00005 -0.00256 -0.00209 -0.00387 2.03388 A13 2.10724 0.00010 0.00093 0.00040 0.00112 2.10836 A14 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08878 A15 2.08644 -0.00006 -0.00006 -0.00045 -0.00042 2.08602 A16 2.09061 0.00013 -0.00020 -0.00021 -0.00040 2.09021 A17 2.09543 -0.00005 -0.00015 0.00061 0.00046 2.09589 A18 2.09713 -0.00009 0.00035 -0.00040 -0.00006 2.09708 A19 1.66850 0.00082 0.00404 0.00509 0.00842 1.67692 A20 1.95199 -0.00077 -0.00428 -0.01034 -0.01443 1.93756 A21 1.87965 0.00018 0.00123 0.00095 0.00218 1.88183 A22 2.09377 -0.00079 -0.00881 -0.00657 -0.01645 2.07732 A23 2.01858 -0.00015 -0.00424 -0.00067 -0.00652 2.01206 A24 1.94739 -0.00012 -0.00075 0.00000 -0.00026 1.94713 A25 1.93047 0.00011 0.00139 -0.00253 -0.00091 1.92956 A26 1.78586 -0.00002 -0.00266 0.00127 -0.00098 1.78488 A27 1.86609 0.00013 0.00462 0.00088 0.00608 1.87217 A28 1.90766 0.00006 0.00182 0.00150 0.00322 1.91089 A29 1.94323 0.00000 0.00394 0.00711 0.01065 1.95388 A30 1.95122 -0.00003 -0.00278 0.00019 -0.00249 1.94873 A31 1.92182 0.00011 -0.00135 -0.00059 -0.00180 1.92002 A32 1.90952 0.00007 0.00023 -0.00367 -0.00318 1.90634 A33 1.88079 -0.00022 -0.00210 -0.00348 -0.00560 1.87519 A34 1.85386 0.00007 0.00196 -0.00009 0.00181 1.85568 D1 -0.00355 -0.00003 0.00248 0.00171 0.00417 0.00062 D2 3.13691 -0.00010 0.00153 -0.00073 0.00079 3.13770 D3 -3.14141 0.00000 0.00129 0.00041 0.00169 -3.13972 D4 -0.00095 -0.00007 0.00034 -0.00203 -0.00169 -0.00264 D5 0.00042 -0.00001 -0.00123 -0.00376 -0.00498 -0.00457 D6 -3.13631 0.00001 -0.00089 -0.00354 -0.00442 -3.14073 D7 3.13828 -0.00004 -0.00004 -0.00246 -0.00251 3.13577 D8 0.00156 -0.00003 0.00030 -0.00224 -0.00194 -0.00038 D9 0.00057 0.00003 -0.00059 0.00300 0.00244 0.00301 D10 -3.13084 -0.00016 0.00278 0.00462 0.00733 -3.12351 D11 -3.13989 0.00010 0.00036 0.00543 0.00583 -3.13407 D12 0.01188 -0.00009 0.00372 0.00705 0.01072 0.02260 D13 0.00547 0.00001 -0.00252 -0.00561 -0.00815 -0.00268 D14 3.13697 -0.00025 -0.02077 -0.01060 -0.03156 3.10541 D15 3.13657 0.00020 -0.00602 -0.00731 -0.01329 3.12328 D16 -0.01512 -0.00006 -0.02427 -0.01230 -0.03670 -0.05182 D17 -2.58400 -0.00012 -0.01235 -0.02264 -0.03520 -2.61920 D18 -0.44224 -0.00006 -0.01120 -0.02209 -0.03338 -0.47563 D19 1.61420 0.00008 -0.01137 -0.02246 -0.03384 1.58036 D20 0.56802 -0.00032 -0.00889 -0.02095 -0.03012 0.53790 D21 2.70978 -0.00026 -0.00774 -0.02040 -0.02830 2.68148 D22 -1.51696 -0.00012 -0.00791 -0.02077 -0.02876 -1.54572 D23 -0.00867 -0.00005 0.00379 0.00361 0.00740 -0.00126 D24 3.13050 -0.00004 -0.00250 0.00486 0.00237 3.13287 D25 -3.14086 0.00019 0.02081 0.00824 0.02906 -3.11180 D26 -0.00169 0.00020 0.01452 0.00949 0.02402 0.02233 D27 -0.00582 0.00057 0.05230 0.04531 0.09770 0.09187 D28 2.02565 0.00035 0.04537 0.04650 0.09183 2.11748 D29 -2.12997 0.00042 0.04815 0.04665 0.09513 -2.03483 D30 3.12593 0.00032 0.03450 0.04046 0.07493 -3.08232 D31 -1.12579 0.00010 0.02758 0.04165 0.06907 -1.05672 D32 1.00178 0.00017 0.03036 0.04180 0.07237 1.07415 D33 0.00572 0.00005 -0.00191 0.00109 -0.00081 0.00491 D34 -3.14075 0.00003 -0.00225 0.00088 -0.00137 3.14107 D35 -3.13345 0.00005 0.00437 -0.00016 0.00422 -3.12923 D36 0.00326 0.00003 0.00403 -0.00037 0.00366 0.00692 D37 1.03814 -0.00032 0.01135 0.00665 0.01757 1.05571 D38 -0.90986 -0.00071 0.00920 0.00594 0.01510 -0.89476 D39 -0.94908 0.00023 0.01354 0.02214 0.03573 -0.91335 D40 -3.11462 0.00023 0.01421 0.01960 0.03382 -3.08080 D41 1.16014 0.00023 0.01291 0.02348 0.03631 1.19645 D42 1.05918 -0.00023 0.01083 0.01323 0.02405 1.08324 D43 -1.10636 -0.00023 0.01150 0.01069 0.02215 -1.08421 D44 -3.11479 -0.00024 0.01020 0.01457 0.02464 -3.09015 D45 -0.63542 0.00026 -0.04166 -0.03782 -0.07903 -0.71445 D46 -2.75603 0.00051 -0.03650 -0.03834 -0.07447 -2.83050 D47 1.52282 0.00041 -0.03914 -0.04089 -0.07997 1.44286 Item Value Threshold Converged? Maximum Force 0.002628 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.181803 0.001800 NO RMS Displacement 0.038936 0.001200 NO Predicted change in Energy=-1.000119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.864425 -1.039432 0.144063 2 6 0 1.609573 -1.398450 0.632234 3 6 0 0.528654 -0.497347 0.570988 4 6 0 0.723728 0.774048 0.007167 5 6 0 1.994185 1.126158 -0.482931 6 6 0 3.059250 0.229906 -0.413938 7 1 0 3.692294 -1.744793 0.195071 8 1 0 1.462149 -2.388060 1.061944 9 1 0 2.147317 2.108872 -0.928563 10 1 0 4.037798 0.513189 -0.796842 11 16 0 -2.182536 -0.135160 0.258683 12 8 0 -1.625711 1.446006 0.422044 13 6 0 -0.366468 1.800011 -0.151810 14 1 0 -0.120468 2.743808 0.382196 15 1 0 -0.543714 2.018035 -1.228188 16 6 0 -0.784202 -0.923408 1.128077 17 1 0 -0.905650 -2.022071 1.091969 18 1 0 -0.853668 -0.637009 2.197683 19 8 0 -2.139990 -0.564359 -1.138591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393506 0.000000 3 C 2.435558 1.408589 0.000000 4 C 2.808920 2.427999 1.404420 0.000000 5 C 2.416654 2.786605 2.427817 1.406499 0.000000 6 C 1.400193 2.418178 2.811208 2.434765 1.393697 7 H 1.088808 2.156106 3.421411 3.897724 3.403765 8 H 2.151204 1.088904 2.165005 3.414198 3.875491 9 H 3.402438 3.876411 3.414835 2.164244 1.089846 10 H 2.161652 3.404835 3.899517 3.420166 2.156531 11 S 5.128611 4.014416 2.753047 3.055534 4.425598 12 O 5.139649 4.313024 2.905185 2.478612 3.744988 13 C 4.311455 3.840523 2.569345 1.505457 2.477176 14 H 4.824852 4.495983 3.310905 2.175607 2.799463 15 H 4.779810 4.446368 3.273248 2.163334 2.791376 16 C 3.780770 2.490318 1.488445 2.532124 3.809922 17 H 4.009684 2.631844 2.157181 3.413202 4.560778 18 H 4.266557 3.016285 2.139265 3.045918 4.290072 19 O 5.187972 4.229746 3.169986 3.362287 4.514326 6 7 8 9 10 6 C 0.000000 7 H 2.161266 0.000000 8 H 3.403337 2.477662 0.000000 9 H 2.151040 4.301190 4.965277 0.000000 10 H 1.088311 2.490330 4.301895 2.477392 0.000000 11 S 5.297359 6.091682 4.359417 5.019249 6.342479 12 O 4.911886 6.205956 4.964315 4.061930 5.867808 13 C 3.777497 5.399954 4.728317 2.649123 4.633523 14 H 4.130876 5.892343 5.413206 2.695196 4.863843 15 H 4.103870 5.841943 5.355545 2.709183 4.841577 16 C 4.298844 4.645879 2.682475 4.692365 5.387096 17 H 4.802040 4.692803 2.396106 5.519768 5.867949 18 H 4.783621 5.089539 3.117546 5.130223 5.849493 19 O 5.309244 6.098164 4.598222 5.056804 6.280363 11 12 13 14 15 11 S 0.000000 12 O 1.684288 0.000000 13 C 2.685423 1.428399 0.000000 14 H 3.543421 1.987872 1.111949 0.000000 15 H 3.087519 2.054556 1.112448 1.816375 0.000000 16 C 1.825519 2.611656 3.038030 3.800704 3.776494 17 H 2.425951 3.604836 4.055368 4.881996 4.672963 18 H 2.403635 2.843923 3.420021 3.906852 4.345333 19 O 1.462325 2.596465 3.115985 4.163559 3.037249 16 17 18 19 16 C 0.000000 17 H 1.105944 0.000000 18 H 1.109462 1.773048 0.000000 19 O 2.665494 2.936650 3.576398 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.923396 -0.870015 0.146201 2 6 0 -1.690522 -1.440544 -0.164245 3 6 0 -0.542704 -0.637604 -0.312310 4 6 0 -0.648252 0.752234 -0.140257 5 6 0 -1.897273 1.317805 0.173296 6 6 0 -3.028729 0.516178 0.313272 7 1 0 -3.803626 -1.500692 0.259976 8 1 0 -1.612974 -2.519426 -0.289597 9 1 0 -1.981421 2.395038 0.315599 10 1 0 -3.989924 0.964887 0.556553 11 16 0 2.180991 -0.392564 0.005035 12 8 0 1.756170 1.111264 -0.623340 13 6 0 0.516578 1.701757 -0.229574 14 1 0 0.358957 2.468780 -1.019043 15 1 0 0.686261 2.204850 0.747997 16 6 0 0.744176 -1.295952 -0.667255 17 1 0 0.776573 -2.344333 -0.316597 18 1 0 0.860516 -1.332272 -1.770003 19 8 0 2.072644 -0.401133 1.463316 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0974633 0.7512982 0.6292400 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6256342041 Hartrees. Integral buffers will 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: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003464 -0.002097 -0.000562 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779166772504E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114279 0.000135421 0.000215550 2 6 -0.000061686 0.000121917 -0.000051517 3 6 0.000653534 -0.000555819 0.000404433 4 6 0.000352596 0.000742116 -0.000939549 5 6 0.000129443 -0.000193717 -0.000224709 6 6 -0.000084500 0.000061382 0.000047322 7 1 -0.000047279 -0.000016175 -0.000038138 8 1 -0.000004889 0.000102118 -0.000008510 9 1 0.000062578 0.000014343 0.000139231 10 1 -0.000019550 0.000022654 0.000036075 11 16 -0.000123667 -0.000755588 0.000788854 12 8 0.000169510 0.001099888 -0.000823853 13 6 -0.000249328 -0.000368622 0.000544654 14 1 -0.000103094 -0.000270714 -0.000240734 15 1 -0.000028242 -0.000129284 0.000511505 16 6 -0.000648659 0.000031313 -0.000029739 17 1 -0.000045701 -0.000161521 -0.000026280 18 1 0.000159060 -0.000192599 -0.000040911 19 8 0.000004153 0.000312887 -0.000263685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099888 RMS 0.000361263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626105 RMS 0.000186912 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.25D-04 DEPred=-1.00D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 4.3827D-01 8.4008D-01 Trust test= 1.25D+00 RLast= 2.80D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00679 0.01239 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02602 0.04426 0.05706 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12159 0.12312 Eigenvalues --- 0.14755 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19667 0.21351 0.22000 0.22727 0.23091 Eigenvalues --- 0.24526 0.24665 0.31741 0.32506 0.32751 Eigenvalues --- 0.33174 0.33445 0.34821 0.34882 0.34936 Eigenvalues --- 0.35005 0.35042 0.38007 0.41460 0.41535 Eigenvalues --- 0.42741 0.44538 0.45835 0.46284 0.55648 Eigenvalues --- 0.92016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.35166824D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35579 -0.40186 0.04608 Iteration 1 RMS(Cart)= 0.03226251 RMS(Int)= 0.00071114 Iteration 2 RMS(Cart)= 0.00083648 RMS(Int)= 0.00023044 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00023044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63334 -0.00014 0.00016 -0.00107 -0.00085 2.63249 R2 2.64598 0.00000 -0.00005 -0.00038 -0.00032 2.64566 R3 2.05755 -0.00003 0.00007 -0.00024 -0.00017 2.05738 R4 2.66185 -0.00035 0.00088 -0.00156 -0.00072 2.66112 R5 2.05773 -0.00010 0.00014 -0.00037 -0.00022 2.05751 R6 2.65397 0.00063 0.00012 -0.00070 -0.00076 2.65321 R7 2.81275 0.00060 -0.00033 0.00086 0.00065 2.81340 R8 2.65790 0.00002 0.00029 -0.00043 -0.00020 2.65770 R9 2.84490 0.00000 0.00124 -0.00054 0.00050 2.84540 R10 2.63371 -0.00017 0.00021 -0.00095 -0.00070 2.63301 R11 2.05951 -0.00004 0.00010 -0.00014 -0.00004 2.05947 R12 2.05661 -0.00002 0.00004 -0.00019 -0.00015 2.05646 R13 3.18284 0.00051 0.00490 0.00214 0.00708 3.18993 R14 3.44973 0.00004 -0.00169 -0.00136 -0.00288 3.44685 R15 2.76339 0.00016 0.00015 0.00060 0.00075 2.76415 R16 2.69928 -0.00040 0.00110 -0.00263 -0.00167 2.69762 R17 2.10128 -0.00037 0.00008 -0.00054 -0.00046 2.10082 R18 2.10222 -0.00052 0.00026 -0.00060 -0.00034 2.10188 R19 2.08993 0.00017 0.00033 0.00080 0.00113 2.09106 R20 2.09658 -0.00010 0.00090 0.00017 0.00107 2.09765 A1 2.09262 0.00013 -0.00008 0.00022 0.00017 2.09279 A2 2.09598 -0.00009 -0.00001 -0.00027 -0.00030 2.09568 A3 2.09458 -0.00004 0.00010 0.00005 0.00013 2.09471 A4 2.10712 0.00000 0.00032 0.00018 0.00038 2.10750 A5 2.08783 0.00003 -0.00038 0.00014 -0.00018 2.08765 A6 2.08823 -0.00003 0.00006 -0.00032 -0.00020 2.08803 A7 2.08288 -0.00006 -0.00040 -0.00028 -0.00064 2.08224 A8 2.06856 0.00008 -0.00164 -0.00178 -0.00296 2.06560 A9 2.13164 -0.00002 0.00202 0.00203 0.00353 2.13518 A10 2.08517 -0.00004 -0.00006 0.00046 0.00057 2.08574 A11 2.16368 -0.00033 0.00117 -0.00093 -0.00064 2.16304 A12 2.03388 0.00037 -0.00126 0.00052 -0.00010 2.03378 A13 2.10836 -0.00008 0.00036 -0.00042 -0.00022 2.10814 A14 2.08878 0.00007 -0.00022 0.00033 0.00019 2.08898 A15 2.08602 0.00001 -0.00015 0.00011 0.00004 2.08605 A16 2.09021 0.00004 -0.00013 -0.00016 -0.00028 2.08993 A17 2.09589 0.00000 0.00017 0.00014 0.00030 2.09619 A18 2.09708 -0.00004 -0.00004 0.00002 -0.00002 2.09706 A19 1.67692 0.00016 0.00281 0.00009 0.00235 1.67927 A20 1.93756 -0.00041 -0.00493 -0.00590 -0.01068 1.92687 A21 1.88183 0.00014 0.00072 0.00071 0.00136 1.88319 A22 2.07732 -0.00015 -0.00544 -0.00874 -0.01500 2.06233 A23 2.01206 0.00056 -0.00212 -0.00230 -0.00559 2.00647 A24 1.94713 -0.00002 -0.00006 0.00248 0.00277 1.94990 A25 1.92956 -0.00013 -0.00039 -0.00208 -0.00228 1.92729 A26 1.78488 -0.00024 -0.00022 -0.00093 -0.00083 1.78405 A27 1.87217 -0.00021 0.00195 0.00326 0.00560 1.87777 A28 1.91089 0.00001 0.00106 -0.00022 0.00076 1.91165 A29 1.95388 0.00004 0.00361 0.00608 0.00932 1.96320 A30 1.94873 0.00000 -0.00076 -0.00229 -0.00294 1.94579 A31 1.92002 -0.00010 -0.00058 -0.00310 -0.00357 1.91644 A32 1.90634 0.00006 -0.00114 -0.00122 -0.00217 1.90417 A33 1.87519 0.00004 -0.00189 0.00094 -0.00091 1.87427 A34 1.85568 -0.00004 0.00055 -0.00066 -0.00016 1.85551 D1 0.00062 -0.00007 0.00137 -0.00106 0.00029 0.00091 D2 3.13770 -0.00001 0.00021 0.00045 0.00065 3.13835 D3 -3.13972 -0.00003 0.00054 -0.00030 0.00024 -3.13949 D4 -0.00264 0.00003 -0.00062 0.00122 0.00060 -0.00205 D5 -0.00457 0.00000 -0.00172 0.00023 -0.00149 -0.00606 D6 -3.14073 -0.00001 -0.00153 -0.00107 -0.00260 3.13986 D7 3.13577 -0.00004 -0.00089 -0.00053 -0.00143 3.13434 D8 -0.00038 -0.00005 -0.00071 -0.00184 -0.00254 -0.00293 D9 0.00301 0.00007 0.00090 0.00149 0.00241 0.00542 D10 -3.12351 0.00003 0.00248 0.00384 0.00630 -3.11721 D11 -3.13407 0.00001 0.00206 -0.00003 0.00205 -3.13202 D12 0.02260 -0.00003 0.00364 0.00233 0.00594 0.02853 D13 -0.00268 -0.00001 -0.00278 -0.00109 -0.00388 -0.00656 D14 3.10541 0.00006 -0.01025 0.00061 -0.00970 3.09571 D15 3.12328 0.00004 -0.00445 -0.00356 -0.00799 3.11528 D16 -0.05182 0.00010 -0.01192 -0.00187 -0.01381 -0.06564 D17 -2.61920 -0.00017 -0.01194 -0.02647 -0.03853 -2.65773 D18 -0.47563 -0.00006 -0.01135 -0.02528 -0.03670 -0.51233 D19 1.58036 -0.00018 -0.01151 -0.02951 -0.04099 1.53937 D20 0.53790 -0.00021 -0.01030 -0.02402 -0.03447 0.50343 D21 2.68148 -0.00011 -0.00971 -0.02284 -0.03265 2.64883 D22 -1.54572 -0.00022 -0.00986 -0.02706 -0.03694 -1.58265 D23 -0.00126 -0.00006 0.00246 0.00028 0.00273 0.00147 D24 3.13287 0.00008 0.00096 0.00315 0.00409 3.13696 D25 -3.11180 -0.00011 0.00936 -0.00127 0.00814 -3.10366 D26 0.02233 0.00003 0.00786 0.00160 0.00950 0.03184 D27 0.09187 0.00007 0.03230 0.03757 0.06990 0.16178 D28 2.11748 0.00012 0.03054 0.03661 0.06707 2.18455 D29 -2.03483 0.00003 0.03158 0.03658 0.06836 -1.96648 D30 -3.08232 0.00013 0.02504 0.03923 0.06425 -3.01807 D31 -1.05672 0.00018 0.02328 0.03826 0.06142 -0.99530 D32 1.07415 0.00009 0.02432 0.03823 0.06271 1.13686 D33 0.00491 0.00006 -0.00020 0.00015 -0.00003 0.00488 D34 3.14107 0.00007 -0.00038 0.00146 0.00108 -3.14104 D35 -3.12923 -0.00008 0.00130 -0.00271 -0.00139 -3.13062 D36 0.00692 -0.00007 0.00111 -0.00140 -0.00028 0.00664 D37 1.05571 -0.00024 0.00572 0.01485 0.02016 1.07587 D38 -0.89476 -0.00036 0.00494 0.01560 0.02045 -0.87431 D39 -0.91335 0.00022 0.01207 0.01662 0.02876 -0.88459 D40 -3.08080 0.00015 0.01137 0.01621 0.02763 -3.05317 D41 1.19645 0.00014 0.01231 0.01711 0.02940 1.22585 D42 1.08324 -0.00012 0.00805 0.01046 0.01849 1.10172 D43 -1.08421 -0.00020 0.00734 0.01005 0.01736 -1.06685 D44 -3.09015 -0.00020 0.00829 0.01095 0.01913 -3.07102 D45 -0.71445 0.00010 -0.02616 -0.04157 -0.06746 -0.78191 D46 -2.83050 -0.00001 -0.02478 -0.04274 -0.06729 -2.89780 D47 1.44286 0.00017 -0.02661 -0.04334 -0.06995 1.37291 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.141367 0.001800 NO RMS Displacement 0.032239 0.001200 NO Predicted change in Energy=-2.702442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869592 -1.035121 0.153168 2 6 0 1.612150 -1.398733 0.629854 3 6 0 0.529589 -0.500570 0.563460 4 6 0 0.725704 0.771809 0.003227 5 6 0 1.999371 1.129726 -0.473854 6 6 0 3.066131 0.236595 -0.398349 7 1 0 3.698386 -1.738955 0.208185 8 1 0 1.463945 -2.390047 1.055045 9 1 0 2.153957 2.114994 -0.913246 10 1 0 4.047487 0.524537 -0.770205 11 16 0 -2.190519 -0.112504 0.297433 12 8 0 -1.605021 1.462180 0.461847 13 6 0 -0.368803 1.790940 -0.171781 14 1 0 -0.109194 2.759906 0.307388 15 1 0 -0.577814 1.954487 -1.251921 16 6 0 -0.782913 -0.933162 1.117264 17 1 0 -0.911385 -2.029881 1.045631 18 1 0 -0.836243 -0.682878 2.197394 19 8 0 -2.187451 -0.513377 -1.109284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393056 0.000000 3 C 2.435098 1.408206 0.000000 4 C 2.807799 2.426870 1.404019 0.000000 5 C 2.415989 2.785896 2.427786 1.406392 0.000000 6 C 1.400021 2.417759 2.811144 2.434197 1.393327 7 H 1.088719 2.155444 3.420686 3.896509 3.403110 8 H 2.150593 1.088786 2.164441 3.413012 3.874664 9 H 3.401852 3.875692 3.414733 2.164249 1.089823 10 H 2.161617 3.404409 3.899373 3.419588 2.156120 11 S 5.145557 4.028049 2.760498 3.061523 4.437702 12 O 5.133611 4.308508 2.901598 2.473707 3.738677 13 C 4.310384 3.839375 2.568794 1.505723 2.477236 14 H 4.826923 4.512348 3.332314 2.177636 2.777386 15 H 4.774583 4.425054 3.247961 2.161778 2.815582 16 C 3.778977 2.488101 1.488790 2.534547 3.811596 17 H 4.010216 2.634283 2.155850 3.408245 4.556803 18 H 4.246899 2.994037 2.137399 3.061072 4.296721 19 O 5.238291 4.271466 3.190696 3.372811 4.542360 6 7 8 9 10 6 C 0.000000 7 H 2.161117 0.000000 8 H 3.402735 2.476656 0.000000 9 H 2.150713 4.300673 4.964442 0.000000 10 H 1.088231 2.490485 4.301283 2.476988 0.000000 11 S 5.313977 6.110034 4.372217 5.030105 6.360691 12 O 4.905269 6.199818 4.960856 4.055486 5.860715 13 C 3.777048 5.398755 4.727020 2.649358 4.633088 14 H 4.116777 5.894681 5.436522 2.650983 4.841082 15 H 4.118018 5.836036 5.325960 2.757360 4.865205 16 C 4.298901 4.643034 2.678573 4.694617 5.387038 17 H 4.800274 4.694246 2.402499 5.514845 5.866236 18 H 4.776174 5.063113 3.083870 5.142516 5.840832 19 O 5.354252 6.154742 4.641003 5.078837 6.329826 11 12 13 14 15 11 S 0.000000 12 O 1.688037 0.000000 13 C 2.676174 1.427516 0.000000 14 H 3.547217 1.986315 1.111708 0.000000 15 H 3.045286 2.057796 1.112267 1.816522 0.000000 16 C 1.823995 2.615932 3.042014 3.840383 3.740805 17 H 2.423287 3.607829 4.046623 4.912288 4.611422 18 H 2.401924 2.864336 3.457060 3.994182 4.349742 19 O 1.462724 2.590464 3.081602 4.128013 2.949852 16 17 18 19 16 C 0.000000 17 H 1.106540 0.000000 18 H 1.110030 1.773872 0.000000 19 O 2.665795 2.927762 3.576117 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933688 -0.865376 0.144431 2 6 0 -1.699095 -1.441895 -0.145415 3 6 0 -0.547671 -0.643934 -0.288681 4 6 0 -0.651549 0.747192 -0.129792 5 6 0 -1.902789 1.319565 0.161288 6 6 0 -3.037821 0.522608 0.295156 7 1 0 -3.816444 -1.492968 0.254791 8 1 0 -1.623023 -2.522103 -0.258634 9 1 0 -1.986082 2.398608 0.289522 10 1 0 -4.000994 0.976470 0.519999 11 16 0 2.187624 -0.392411 -0.014372 12 8 0 1.739406 1.103834 -0.654546 13 6 0 0.519066 1.691344 -0.203542 14 1 0 0.353169 2.494556 -0.954024 15 1 0 0.713390 2.147237 0.792218 16 6 0 0.738002 -1.312707 -0.629683 17 1 0 0.773012 -2.347153 -0.238371 18 1 0 0.839422 -1.392801 -1.732165 19 8 0 2.115449 -0.364342 1.446300 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1156484 0.7474383 0.6256134 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5674489817 Hartrees. Integral buffers will 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: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004499 -0.001806 -0.000190 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779524425685E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284138 0.000003827 0.000077466 2 6 -0.000025924 -0.000276463 0.000169172 3 6 0.000199716 -0.000365333 0.000371573 4 6 0.000314359 0.001052084 -0.001123035 5 6 0.000017973 0.000030739 -0.000214927 6 6 0.000227741 0.000043158 0.000037423 7 1 0.000039942 -0.000037777 -0.000032130 8 1 0.000013083 0.000001096 0.000060433 9 1 0.000019796 0.000014625 0.000069963 10 1 0.000037136 -0.000003717 -0.000013891 11 16 -0.000146574 -0.000044225 0.000867310 12 8 -0.000299174 0.000306531 -0.000716579 13 6 0.000038994 -0.000136751 0.000708588 14 1 -0.000063402 -0.000231702 -0.000237443 15 1 -0.000006921 0.000048716 0.000317176 16 6 -0.000684898 -0.000170458 0.000167769 17 1 -0.000052759 -0.000096190 -0.000007196 18 1 0.000099406 -0.000235691 -0.000148323 19 8 -0.000012632 0.000097531 -0.000353348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123035 RMS 0.000326081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001005553 RMS 0.000195825 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -3.58D-05 DEPred=-2.70D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 7.3708D-01 6.9429D-01 Trust test= 1.32D+00 RLast= 2.31D-01 DXMaxT set to 6.94D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00257 0.01294 0.01614 0.01741 Eigenvalues --- 0.02016 0.02100 0.02119 0.02121 0.02138 Eigenvalues --- 0.02559 0.04122 0.05269 0.05966 0.06792 Eigenvalues --- 0.07144 0.10130 0.10855 0.12081 0.12287 Eigenvalues --- 0.14715 0.15989 0.16001 0.16003 0.16016 Eigenvalues --- 0.19529 0.21406 0.22000 0.22751 0.23110 Eigenvalues --- 0.24217 0.24677 0.31393 0.32542 0.32774 Eigenvalues --- 0.33194 0.33642 0.34846 0.34917 0.34992 Eigenvalues --- 0.35016 0.35188 0.38136 0.40724 0.41591 Eigenvalues --- 0.42674 0.44309 0.45837 0.46385 0.57705 Eigenvalues --- 0.92152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.09355747D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76067 0.88185 -0.92486 0.28234 Iteration 1 RMS(Cart)= 0.01517342 RMS(Int)= 0.00028386 Iteration 2 RMS(Cart)= 0.00016066 RMS(Int)= 0.00024819 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00038 0.00081 -0.00116 -0.00029 2.63221 R2 2.64566 0.00024 0.00039 -0.00142 -0.00092 2.64474 R3 2.05738 0.00005 0.00021 -0.00021 0.00000 2.05738 R4 2.66112 0.00033 0.00192 -0.00236 -0.00049 2.66064 R5 2.05751 0.00002 0.00033 -0.00048 -0.00015 2.05736 R6 2.65321 0.00101 0.00081 0.00045 0.00106 2.65427 R7 2.81340 0.00083 0.00045 -0.00156 -0.00102 2.81239 R8 2.65770 0.00022 0.00074 -0.00090 -0.00022 2.65747 R9 2.84540 0.00009 0.00141 0.00004 0.00127 2.84667 R10 2.63301 0.00030 0.00067 -0.00071 0.00001 2.63301 R11 2.05947 -0.00001 0.00023 -0.00022 0.00001 2.05947 R12 2.05646 0.00004 0.00015 -0.00021 -0.00006 2.05640 R13 3.18993 0.00009 0.00575 0.00063 0.00644 3.19637 R14 3.44685 0.00015 -0.00190 -0.00190 -0.00364 3.44321 R15 2.76415 0.00031 0.00001 -0.00016 -0.00015 2.76400 R16 2.69762 0.00009 0.00184 -0.00067 0.00106 2.69868 R17 2.10082 -0.00032 0.00023 -0.00094 -0.00071 2.10012 R18 2.10188 -0.00030 0.00011 -0.00098 -0.00087 2.10101 R19 2.09106 0.00010 0.00045 0.00078 0.00123 2.09229 R20 2.09765 -0.00020 0.00124 -0.00035 0.00089 2.09854 A1 2.09279 0.00008 -0.00010 0.00019 0.00013 2.09292 A2 2.09568 -0.00002 -0.00002 -0.00040 -0.00043 2.09525 A3 2.09471 -0.00005 0.00011 0.00020 0.00030 2.09501 A4 2.10750 -0.00002 0.00038 0.00011 0.00035 2.10785 A5 2.08765 0.00001 -0.00056 0.00010 -0.00039 2.08726 A6 2.08803 0.00001 0.00018 -0.00021 0.00004 2.08807 A7 2.08224 -0.00010 -0.00065 0.00030 -0.00029 2.08195 A8 2.06560 0.00009 -0.00139 -0.00142 -0.00227 2.06333 A9 2.13518 0.00000 0.00202 0.00111 0.00252 2.13770 A10 2.08574 -0.00005 0.00000 -0.00065 -0.00048 2.08526 A11 2.16304 -0.00043 0.00151 0.00009 0.00068 2.16371 A12 2.03378 0.00049 -0.00172 0.00088 -0.00014 2.03364 A13 2.10814 0.00002 0.00051 0.00006 0.00040 2.10853 A14 2.08898 0.00000 -0.00026 0.00022 0.00005 2.08903 A15 2.08605 -0.00001 -0.00026 -0.00027 -0.00044 2.08561 A16 2.08993 0.00008 -0.00013 -0.00001 -0.00013 2.08980 A17 2.09619 -0.00005 0.00026 0.00016 0.00042 2.09661 A18 2.09706 -0.00003 -0.00013 -0.00014 -0.00028 2.09677 A19 1.67927 0.00012 0.00368 0.00908 0.01209 1.69136 A20 1.92687 -0.00026 -0.00548 -0.00682 -0.01216 1.91471 A21 1.88319 0.00003 0.00072 0.00095 0.00168 1.88487 A22 2.06233 0.00013 -0.00444 0.00627 0.00095 2.06327 A23 2.00647 0.00043 -0.00163 0.00752 0.00472 2.01119 A24 1.94990 -0.00002 -0.00061 -0.00240 -0.00265 1.94725 A25 1.92729 -0.00006 -0.00044 0.00011 -0.00015 1.92714 A26 1.78405 -0.00010 0.00033 -0.00029 0.00039 1.78444 A27 1.87777 -0.00020 0.00123 -0.00483 -0.00321 1.87457 A28 1.91165 -0.00006 0.00136 -0.00044 0.00084 1.91249 A29 1.96320 0.00006 0.00348 0.00484 0.00782 1.97102 A30 1.94579 0.00005 -0.00010 -0.00278 -0.00272 1.94307 A31 1.91644 -0.00010 0.00009 -0.00170 -0.00149 1.91495 A32 1.90417 0.00004 -0.00159 -0.00208 -0.00344 1.90074 A33 1.87427 0.00001 -0.00278 0.00234 -0.00039 1.87389 A34 1.85551 -0.00006 0.00064 -0.00075 -0.00017 1.85534 D1 0.00091 -0.00004 0.00190 -0.00313 -0.00125 -0.00034 D2 3.13835 0.00002 -0.00009 -0.00125 -0.00135 3.13700 D3 -3.13949 -0.00002 0.00066 -0.00171 -0.00106 -3.14055 D4 -0.00205 0.00004 -0.00133 0.00017 -0.00116 -0.00321 D5 -0.00606 0.00001 -0.00249 0.00169 -0.00081 -0.00687 D6 3.13986 0.00001 -0.00197 0.00005 -0.00190 3.13796 D7 3.13434 -0.00002 -0.00126 0.00027 -0.00100 3.13334 D8 -0.00293 -0.00002 -0.00073 -0.00137 -0.00209 -0.00502 D9 0.00542 0.00003 0.00116 0.00171 0.00290 0.00832 D10 -3.11721 0.00004 0.00240 0.00242 0.00481 -3.11240 D11 -3.13202 -0.00003 0.00315 -0.00017 0.00300 -3.12902 D12 0.02853 -0.00002 0.00439 0.00054 0.00491 0.03344 D13 -0.00656 0.00001 -0.00358 0.00112 -0.00247 -0.00903 D14 3.09571 0.00011 -0.01197 0.01127 -0.00077 3.09494 D15 3.11528 0.00000 -0.00489 0.00035 -0.00453 3.11076 D16 -0.06564 0.00010 -0.01328 0.01050 -0.00282 -0.06845 D17 -2.65773 -0.00019 -0.00984 -0.01153 -0.02151 -2.67925 D18 -0.51233 -0.00007 -0.00944 -0.01277 -0.02229 -0.53462 D19 1.53937 -0.00017 -0.00865 -0.01646 -0.02510 1.51427 D20 0.50343 -0.00018 -0.00854 -0.01079 -0.01950 0.48393 D21 2.64883 -0.00006 -0.00814 -0.01203 -0.02028 2.62855 D22 -1.58265 -0.00016 -0.00736 -0.01572 -0.02309 -1.60574 D23 0.00147 -0.00005 0.00301 -0.00256 0.00045 0.00191 D24 3.13696 0.00004 0.00126 0.00114 0.00239 3.13935 D25 -3.10366 -0.00012 0.01072 -0.01195 -0.00115 -3.10481 D26 0.03184 -0.00002 0.00898 -0.00825 0.00079 0.03262 D27 0.16178 -0.00007 0.03097 -0.01736 0.01362 0.17540 D28 2.18455 0.00007 0.02988 -0.01440 0.01539 2.19994 D29 -1.96648 -0.00007 0.03089 -0.01655 0.01454 -1.95194 D30 -3.01807 0.00001 0.02283 -0.00752 0.01528 -3.00279 D31 -0.99530 0.00015 0.02173 -0.00456 0.01705 -0.97825 D32 1.13686 0.00001 0.02274 -0.00671 0.01619 1.15305 D33 0.00488 0.00004 0.00004 0.00115 0.00121 0.00610 D34 -3.14104 0.00004 -0.00049 0.00279 0.00231 -3.13873 D35 -3.13062 -0.00005 0.00179 -0.00254 -0.00072 -3.13134 D36 0.00664 -0.00006 0.00126 -0.00091 0.00037 0.00701 D37 1.07587 -0.00022 0.00320 -0.02708 -0.02433 1.05155 D38 -0.87431 -0.00023 0.00216 -0.03034 -0.02820 -0.90251 D39 -0.88459 0.00023 0.01217 0.01534 0.02760 -0.85699 D40 -3.05317 0.00010 0.01103 0.01706 0.02817 -3.02500 D41 1.22585 0.00015 0.01258 0.01776 0.03030 1.25615 D42 1.10172 0.00000 0.00791 0.01184 0.01974 1.12147 D43 -1.06685 -0.00013 0.00676 0.01356 0.02031 -1.04654 D44 -3.07102 -0.00008 0.00831 0.01426 0.02245 -3.04857 D45 -0.78191 0.00012 -0.02263 0.02790 0.00558 -0.77634 D46 -2.89780 -0.00002 -0.02123 0.02701 0.00603 -2.89177 D47 1.37291 0.00017 -0.02336 0.02951 0.00616 1.37907 Item Value Threshold Converged? Maximum Force 0.001006 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.074040 0.001800 NO RMS Displacement 0.015157 0.001200 NO Predicted change in Energy=-3.797754D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872945 -1.032474 0.159068 2 6 0 1.613713 -1.398336 0.628818 3 6 0 0.530313 -0.501875 0.558684 4 6 0 0.726831 0.770901 -0.001914 5 6 0 2.002417 1.130429 -0.472260 6 6 0 3.070447 0.239354 -0.390613 7 1 0 3.702259 -1.735360 0.218196 8 1 0 1.464988 -2.390571 1.051470 9 1 0 2.158359 2.116312 -0.909799 10 1 0 4.053572 0.529992 -0.755540 11 16 0 -2.196326 -0.104597 0.323038 12 8 0 -1.604633 1.474132 0.459085 13 6 0 -0.368269 1.789444 -0.182316 14 1 0 -0.102200 2.762383 0.284223 15 1 0 -0.583152 1.940690 -1.262623 16 6 0 -0.780807 -0.937875 1.111639 17 1 0 -0.912549 -2.033325 1.019416 18 1 0 -0.824310 -0.708972 2.197420 19 8 0 -2.226632 -0.500306 -1.084737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392905 0.000000 3 C 2.434985 1.407948 0.000000 4 C 2.807825 2.426926 1.404581 0.000000 5 C 2.415480 2.785340 2.427829 1.406274 0.000000 6 C 1.399537 2.417300 2.811203 2.434372 1.393331 7 H 1.088718 2.155045 3.420330 3.896532 3.402784 8 H 2.150152 1.088708 2.164169 3.413122 3.874020 9 H 3.401171 3.875143 3.414949 2.164177 1.089827 10 H 2.161409 3.404087 3.899396 3.419532 2.155925 11 S 5.156099 4.035302 2.765488 3.068703 4.448285 12 O 5.140213 4.317132 2.910759 2.478463 3.741169 13 C 4.311060 3.840330 2.570345 1.506393 2.477604 14 H 4.823701 4.513833 3.336283 2.176045 2.768565 15 H 4.775512 4.421862 3.243931 2.161909 2.822475 16 C 3.777068 2.485733 1.488251 2.536313 3.812211 17 H 4.008973 2.633967 2.153942 3.405050 4.553182 18 H 4.234292 2.979881 2.136200 3.071340 4.301276 19 O 5.275977 4.300114 3.209608 3.392848 4.573760 6 7 8 9 10 6 C 0.000000 7 H 2.160863 0.000000 8 H 3.402001 2.475688 0.000000 9 H 2.150449 4.300160 4.963803 0.000000 10 H 1.088199 2.490663 4.300668 2.476296 0.000000 11 S 5.326022 6.120759 4.377387 5.041390 6.373952 12 O 4.909485 6.206607 4.970857 4.055410 5.863617 13 C 3.777690 5.399431 4.728170 2.649515 4.633302 14 H 4.109352 5.891347 5.440376 2.636897 4.830644 15 H 4.123558 5.837030 5.320689 2.769696 4.873029 16 C 4.298230 4.640270 2.675358 4.696059 5.386298 17 H 4.797657 4.693314 2.404441 5.511065 5.863738 18 H 4.771411 5.045852 3.062982 5.151054 5.835130 19 O 5.393325 6.194735 4.665248 5.109349 6.372664 11 12 13 14 15 11 S 0.000000 12 O 1.691448 0.000000 13 C 2.680404 1.428080 0.000000 14 H 3.550556 1.986825 1.111333 0.000000 15 H 3.049566 2.055573 1.111807 1.816378 0.000000 16 C 1.822070 2.631025 3.046764 3.851887 3.736619 17 H 2.419301 3.618730 4.044004 4.918943 4.594453 18 H 2.400210 2.897698 3.480402 4.028905 4.364718 19 O 1.462647 2.582378 3.083964 4.127034 2.948073 16 17 18 19 16 C 0.000000 17 H 1.107192 0.000000 18 H 1.110500 1.774653 0.000000 19 O 2.665697 2.916234 3.575277 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.940218 -0.865649 0.142677 2 6 0 -1.703718 -1.443137 -0.136176 3 6 0 -0.551645 -0.646031 -0.276412 4 6 0 -0.656363 0.746114 -0.122095 5 6 0 -1.909699 1.318917 0.158354 6 6 0 -3.045704 0.522445 0.286792 7 1 0 -3.823343 -1.493300 0.249688 8 1 0 -1.626926 -2.523870 -0.242967 9 1 0 -1.994608 2.398504 0.280856 10 1 0 -4.010617 0.977534 0.501303 11 16 0 2.191316 -0.393747 -0.030566 12 8 0 1.737120 1.112934 -0.650738 13 6 0 0.514583 1.691214 -0.192034 14 1 0 0.343134 2.499860 -0.934838 15 1 0 0.712278 2.138367 0.806508 16 6 0 0.732931 -1.318603 -0.611678 17 1 0 0.770396 -2.344687 -0.197407 18 1 0 0.824459 -1.423689 -1.713400 19 8 0 2.150776 -0.357982 1.431081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1231238 0.7440925 0.6217431 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3507633467 Hartrees. Integral buffers will 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: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000679 -0.001264 -0.000391 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779599087195E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000490535 -0.000288938 0.000049443 2 6 -0.000030667 -0.000424022 0.000218787 3 6 0.000321224 0.000438936 -0.000092172 4 6 -0.000424707 0.000705342 -0.000715257 5 6 -0.000123516 0.000210261 -0.000162356 6 6 0.000325140 0.000280050 -0.000040185 7 1 0.000089582 -0.000044483 -0.000032607 8 1 0.000018994 -0.000050450 0.000147814 9 1 -0.000014222 0.000024234 0.000003636 10 1 0.000068605 -0.000025111 -0.000073987 11 16 -0.000029772 0.002109465 0.000014260 12 8 0.000487075 -0.001408786 0.000187650 13 6 -0.000276218 -0.000667997 0.000712053 14 1 -0.000223335 -0.000021093 -0.000154911 15 1 0.000139720 0.000093146 0.000011329 16 6 -0.000838216 -0.000051240 0.000526753 17 1 -0.000074307 -0.000080340 0.000079250 18 1 0.000088170 -0.000280521 -0.000249844 19 8 0.000005916 -0.000518453 -0.000429657 ------------------------------------------------------------------- Cartesian Forces: Max 0.002109465 RMS 0.000455214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001354334 RMS 0.000270288 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -7.47D-06 DEPred=-3.80D-05 R= 1.97D-01 Trust test= 1.97D-01 RLast= 1.01D-01 DXMaxT set to 6.94D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00613 0.01480 0.01614 0.01748 Eigenvalues --- 0.02018 0.02106 0.02119 0.02121 0.02136 Eigenvalues --- 0.02535 0.04383 0.05729 0.06373 0.06825 Eigenvalues --- 0.07162 0.10183 0.10920 0.12092 0.12315 Eigenvalues --- 0.14991 0.15989 0.16001 0.16003 0.16019 Eigenvalues --- 0.19596 0.21499 0.22001 0.22758 0.23027 Eigenvalues --- 0.24184 0.24674 0.32166 0.32593 0.32812 Eigenvalues --- 0.33194 0.33626 0.34861 0.34920 0.34998 Eigenvalues --- 0.35023 0.35934 0.38062 0.40365 0.41649 Eigenvalues --- 0.43845 0.45146 0.45845 0.46437 0.57424 Eigenvalues --- 0.92200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.33497726D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61669 0.81955 -0.42701 -0.36231 0.35308 Iteration 1 RMS(Cart)= 0.01096108 RMS(Int)= 0.00012561 Iteration 2 RMS(Cart)= 0.00009894 RMS(Int)= 0.00009656 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63221 0.00066 0.00030 0.00070 0.00098 2.63319 R2 2.64474 0.00054 0.00093 -0.00003 0.00087 2.64561 R3 2.05738 0.00010 0.00000 0.00014 0.00014 2.05752 R4 2.66064 0.00066 0.00018 0.00070 0.00089 2.66152 R5 2.05736 0.00010 -0.00001 0.00019 0.00018 2.05754 R6 2.65427 0.00026 -0.00001 0.00043 0.00049 2.65477 R7 2.81239 0.00103 0.00278 0.00018 0.00288 2.81527 R8 2.65747 0.00023 0.00031 -0.00014 0.00019 2.65766 R9 2.84667 -0.00062 -0.00149 0.00013 -0.00124 2.84543 R10 2.63301 0.00044 -0.00008 0.00072 0.00063 2.63365 R11 2.05947 0.00002 0.00004 -0.00006 -0.00003 2.05945 R12 2.05640 0.00008 0.00003 0.00009 0.00012 2.05652 R13 3.19637 -0.00135 -0.00173 -0.00077 -0.00251 3.19387 R14 3.44321 0.00023 0.00093 -0.00011 0.00070 3.44391 R15 2.76400 0.00055 0.00024 0.00056 0.00080 2.76480 R16 2.69868 -0.00059 -0.00207 -0.00003 -0.00202 2.69666 R17 2.10012 -0.00014 0.00002 -0.00033 -0.00031 2.09981 R18 2.10101 -0.00003 -0.00059 0.00091 0.00032 2.10133 R19 2.09229 0.00008 0.00025 0.00003 0.00028 2.09257 R20 2.09854 -0.00031 -0.00009 -0.00066 -0.00074 2.09780 A1 2.09292 -0.00008 0.00019 -0.00027 -0.00009 2.09283 A2 2.09525 0.00008 -0.00008 0.00036 0.00029 2.09554 A3 2.09501 0.00000 -0.00011 -0.00009 -0.00019 2.09481 A4 2.10785 -0.00007 -0.00015 0.00011 -0.00001 2.10784 A5 2.08726 0.00003 0.00021 -0.00017 0.00002 2.08728 A6 2.08807 0.00004 -0.00005 0.00006 -0.00001 2.08806 A7 2.08195 -0.00001 -0.00033 0.00004 -0.00030 2.08165 A8 2.06333 0.00027 0.00107 -0.00129 -0.00035 2.06298 A9 2.13770 -0.00027 -0.00075 0.00123 0.00064 2.13834 A10 2.08526 0.00011 0.00085 -0.00026 0.00054 2.08580 A11 2.16371 -0.00033 -0.00185 -0.00066 -0.00208 2.16164 A12 2.03364 0.00022 0.00090 0.00095 0.00166 2.03529 A13 2.10853 0.00004 -0.00057 0.00037 -0.00016 2.10838 A14 2.08903 -0.00004 0.00037 -0.00045 -0.00010 2.08893 A15 2.08561 0.00000 0.00020 0.00008 0.00026 2.08587 A16 2.08980 0.00001 0.00000 0.00005 0.00004 2.08984 A17 2.09661 -0.00004 0.00003 -0.00032 -0.00029 2.09632 A18 2.09677 0.00002 -0.00003 0.00027 0.00025 2.09702 A19 1.69136 -0.00022 -0.00499 0.00136 -0.00344 1.68793 A20 1.91471 0.00035 0.00141 -0.00013 0.00123 1.91595 A21 1.88487 -0.00018 -0.00047 -0.00034 -0.00087 1.88400 A22 2.06327 0.00042 -0.00388 -0.00124 -0.00478 2.05849 A23 2.01119 0.00039 -0.00278 -0.00084 -0.00313 2.00807 A24 1.94725 0.00002 0.00249 0.00005 0.00237 1.94962 A25 1.92714 -0.00006 -0.00145 0.00077 -0.00072 1.92642 A26 1.78444 -0.00015 0.00044 -0.00092 -0.00060 1.78385 A27 1.87457 -0.00012 0.00206 0.00206 0.00394 1.87850 A28 1.91249 -0.00010 -0.00061 -0.00123 -0.00181 1.91068 A29 1.97102 -0.00006 -0.00026 0.00272 0.00246 1.97349 A30 1.94307 0.00014 0.00073 -0.00144 -0.00070 1.94237 A31 1.91495 -0.00009 -0.00052 -0.00093 -0.00147 1.91348 A32 1.90074 0.00001 0.00026 -0.00036 -0.00016 1.90058 A33 1.87389 0.00010 0.00046 0.00051 0.00101 1.87490 A34 1.85534 -0.00011 -0.00069 -0.00062 -0.00131 1.85403 D1 -0.00034 0.00001 -0.00025 0.00031 0.00007 -0.00027 D2 3.13700 0.00007 0.00026 0.00058 0.00084 3.13785 D3 -3.14055 0.00001 0.00006 0.00074 0.00080 -3.13975 D4 -0.00321 0.00007 0.00057 0.00101 0.00158 -0.00163 D5 -0.00687 0.00001 0.00006 0.00141 0.00147 -0.00540 D6 3.13796 0.00002 -0.00012 0.00162 0.00150 3.13945 D7 3.13334 0.00001 -0.00025 0.00098 0.00073 3.13407 D8 -0.00502 0.00002 -0.00043 0.00119 0.00076 -0.00426 D9 0.00832 -0.00002 0.00017 -0.00247 -0.00230 0.00601 D10 -3.11240 0.00006 -0.00003 -0.00129 -0.00130 -3.11370 D11 -3.12902 -0.00008 -0.00033 -0.00274 -0.00308 -3.13210 D12 0.03344 0.00000 -0.00053 -0.00156 -0.00208 0.03137 D13 -0.00903 0.00002 0.00009 0.00289 0.00298 -0.00605 D14 3.09494 0.00014 0.00326 0.00382 0.00714 3.10208 D15 3.11076 -0.00005 0.00030 0.00163 0.00192 3.11268 D16 -0.06845 0.00007 0.00346 0.00256 0.00608 -0.06237 D17 -2.67925 -0.00012 -0.00443 -0.01340 -0.01777 -2.69702 D18 -0.53462 -0.00004 -0.00374 -0.01297 -0.01669 -0.55131 D19 1.51427 -0.00015 -0.00448 -0.01519 -0.01965 1.49462 D20 0.48393 -0.00004 -0.00464 -0.01217 -0.01672 0.46721 D21 2.62855 0.00004 -0.00394 -0.01174 -0.01564 2.61292 D22 -1.60574 -0.00007 -0.00468 -0.01396 -0.01860 -1.62434 D23 0.00191 -0.00001 -0.00028 -0.00121 -0.00148 0.00043 D24 3.13935 0.00002 0.00179 -0.00256 -0.00077 3.13858 D25 -3.10481 -0.00011 -0.00324 -0.00203 -0.00527 -3.11008 D26 0.03262 -0.00008 -0.00117 -0.00339 -0.00456 0.02806 D27 0.17540 -0.00019 0.00732 0.00954 0.01685 0.19225 D28 2.19994 -0.00011 0.00785 0.00783 0.01567 2.21561 D29 -1.95194 -0.00027 0.00777 0.00683 0.01448 -1.93746 D30 -3.00279 -0.00007 0.01043 0.01042 0.02088 -2.98192 D31 -0.97825 0.00001 0.01096 0.00870 0.01970 -0.95855 D32 1.15305 -0.00015 0.01088 0.00771 0.01851 1.17156 D33 0.00610 -0.00001 0.00020 -0.00096 -0.00076 0.00534 D34 -3.13873 -0.00002 0.00039 -0.00117 -0.00079 -3.13952 D35 -3.13134 -0.00003 -0.00186 0.00040 -0.00147 -3.13281 D36 0.00701 -0.00005 -0.00168 0.00018 -0.00150 0.00552 D37 1.05155 0.00018 0.01419 0.00089 0.01512 1.06667 D38 -0.90251 0.00038 0.01655 0.00072 0.01723 -0.88528 D39 -0.85699 0.00003 -0.00258 0.00970 0.00711 -0.84988 D40 -3.02500 -0.00012 -0.00355 0.00993 0.00640 -3.01860 D41 1.25615 -0.00005 -0.00311 0.01057 0.00749 1.26364 D42 1.12147 0.00026 -0.00319 0.01002 0.00682 1.12829 D43 -1.04654 0.00011 -0.00415 0.01025 0.00612 -1.04043 D44 -3.04857 0.00019 -0.00371 0.01089 0.00720 -3.04137 D45 -0.77634 -0.00025 -0.01728 -0.01031 -0.02782 -0.80416 D46 -2.89177 -0.00038 -0.01920 -0.00929 -0.02864 -2.92040 D47 1.37907 -0.00016 -0.01951 -0.00830 -0.02787 1.35120 Item Value Threshold Converged? Maximum Force 0.001354 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.038804 0.001800 NO RMS Displacement 0.010966 0.001200 NO Predicted change in Energy=-1.793956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876482 -1.030026 0.165201 2 6 0 1.616119 -1.397198 0.632423 3 6 0 0.530574 -0.503147 0.555609 4 6 0 0.727125 0.769229 -0.006539 5 6 0 2.003171 1.129943 -0.475021 6 6 0 3.072825 0.240753 -0.388483 7 1 0 3.707257 -1.730922 0.228668 8 1 0 1.468420 -2.388074 1.058851 9 1 0 2.158276 2.115205 -0.914217 10 1 0 4.056265 0.531636 -0.752558 11 16 0 -2.199237 -0.094678 0.331955 12 8 0 -1.593986 1.476498 0.478873 13 6 0 -0.369098 1.785998 -0.184619 14 1 0 -0.098673 2.765036 0.265997 15 1 0 -0.596612 1.924982 -1.264161 16 6 0 -0.782877 -0.941688 1.105122 17 1 0 -0.917914 -2.035659 0.999304 18 1 0 -0.821776 -0.728170 2.193806 19 8 0 -2.239373 -0.479772 -1.078955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393422 0.000000 3 C 2.435837 1.408417 0.000000 4 C 2.808300 2.427342 1.404842 0.000000 5 C 2.416200 2.786159 2.428522 1.406372 0.000000 6 C 1.399998 2.418083 2.812069 2.434641 1.393666 7 H 1.088793 2.155747 3.421350 3.897083 3.403473 8 H 2.150707 1.088802 2.164661 3.413668 3.874940 9 H 3.401976 3.875952 3.415489 2.164192 1.089813 10 H 2.161703 3.404833 3.900330 3.419966 2.156431 11 S 5.163875 4.042745 2.769248 3.069936 4.450971 12 O 5.134796 4.311204 2.904933 2.474552 3.737586 13 C 4.311166 3.839451 2.568566 1.505735 2.478387 14 H 4.823298 4.516522 3.340785 2.177031 2.764125 15 H 4.778863 4.419286 3.236961 2.160940 2.830849 16 C 3.779175 2.487191 1.489777 2.538332 3.814521 17 H 4.013037 2.638856 2.154896 3.403714 4.552736 18 H 4.228885 2.971338 2.136159 3.079418 4.307615 19 O 5.293645 4.316863 3.216357 3.392668 4.577674 6 7 8 9 10 6 C 0.000000 7 H 2.161222 0.000000 8 H 3.402884 2.476578 0.000000 9 H 2.150899 4.300955 4.964717 0.000000 10 H 1.088264 2.490738 4.301494 2.477133 0.000000 11 S 5.331621 6.129815 4.386314 5.042266 6.379635 12 O 4.904946 6.201074 4.964838 4.053161 5.859567 13 C 3.778382 5.399648 4.727109 2.651096 4.634632 14 H 4.105940 5.890681 5.444165 2.628499 4.825873 15 H 4.131369 5.841015 5.316314 2.783533 4.883894 16 C 4.300635 4.642452 2.676287 4.698160 5.388781 17 H 4.799375 4.698824 2.412951 5.509463 5.865363 18 H 4.772310 5.037799 3.047688 5.159971 5.836391 19 O 5.405123 6.215920 4.686103 5.108852 6.384712 11 12 13 14 15 11 S 0.000000 12 O 1.690121 0.000000 13 C 2.674547 1.427011 0.000000 14 H 3.548898 1.985347 1.111170 0.000000 15 H 3.032329 2.057683 1.111976 1.815219 0.000000 16 C 1.822440 2.626349 3.045475 3.861614 3.723707 17 H 2.419618 3.614301 4.038308 4.924993 4.573093 18 H 2.401083 2.897907 3.490396 4.054850 4.364338 19 O 1.463070 2.582702 3.071072 4.113426 2.918185 16 17 18 19 16 C 0.000000 17 H 1.107341 0.000000 18 H 1.110106 1.773585 0.000000 19 O 2.665509 2.913108 3.575227 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945267 -0.862772 0.139133 2 6 0 -1.708235 -1.443287 -0.133597 3 6 0 -0.553235 -0.648554 -0.267806 4 6 0 -0.656466 0.744286 -0.116410 5 6 0 -1.909702 1.320172 0.158616 6 6 0 -3.048193 0.526012 0.282933 7 1 0 -3.830482 -1.488250 0.242290 8 1 0 -1.633502 -2.524204 -0.240944 9 1 0 -1.992640 2.400089 0.279421 10 1 0 -4.013043 0.983005 0.493980 11 16 0 2.194197 -0.392138 -0.034132 12 8 0 1.728799 1.103717 -0.668430 13 6 0 0.516797 1.685207 -0.189597 14 1 0 0.342986 2.502587 -0.921976 15 1 0 0.725462 2.122438 0.811292 16 6 0 0.732881 -1.325379 -0.595297 17 1 0 0.771587 -2.344980 -0.165041 18 1 0 0.819745 -1.449232 -1.695047 19 8 0 2.162608 -0.341388 1.427716 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1299231 0.7425713 0.6208948 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3431546189 Hartrees. Integral buffers will 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: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002297 -0.000527 0.000050 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779875099013E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018598 0.000018866 -0.000030387 2 6 -0.000022881 -0.000026219 0.000043931 3 6 0.000058297 0.000111483 0.000074874 4 6 0.000060281 0.000269200 -0.000243358 5 6 -0.000031554 -0.000121402 -0.000045183 6 6 -0.000013578 0.000017223 0.000067801 7 1 0.000003767 0.000008714 0.000004754 8 1 0.000022335 0.000029272 0.000062119 9 1 -0.000001629 -0.000009377 0.000008398 10 1 -0.000002869 -0.000014684 -0.000028863 11 16 0.000030257 0.001073603 0.000258395 12 8 -0.000180769 -0.000727312 0.000047266 13 6 0.000159144 -0.000083768 0.000140538 14 1 -0.000048733 0.000027663 -0.000065019 15 1 -0.000003580 0.000088305 0.000014865 16 6 -0.000046165 -0.000208659 0.000129319 17 1 0.000009318 0.000000847 -0.000034084 18 1 0.000000644 -0.000138445 -0.000132501 19 8 -0.000010882 -0.000315309 -0.000272866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073603 RMS 0.000201615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579639 RMS 0.000092433 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.76D-05 DEPred=-1.79D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-02 DXNew= 1.1676D+00 2.5528D-01 Trust test= 1.54D+00 RLast= 8.51D-02 DXMaxT set to 6.94D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00406 0.01261 0.01614 0.01759 Eigenvalues --- 0.01997 0.02095 0.02119 0.02121 0.02131 Eigenvalues --- 0.02507 0.04357 0.05750 0.06239 0.06671 Eigenvalues --- 0.07075 0.10155 0.10981 0.12015 0.12277 Eigenvalues --- 0.14570 0.15996 0.16002 0.16003 0.16022 Eigenvalues --- 0.19492 0.21369 0.22002 0.22491 0.22774 Eigenvalues --- 0.23965 0.24660 0.31969 0.32208 0.32633 Eigenvalues --- 0.33011 0.33200 0.34151 0.34864 0.34934 Eigenvalues --- 0.34999 0.35046 0.37338 0.40521 0.41673 Eigenvalues --- 0.43817 0.45734 0.45846 0.46437 0.58439 Eigenvalues --- 0.91458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.66575846D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64896 -0.37432 -0.25052 -0.12249 0.09837 Iteration 1 RMS(Cart)= 0.01322189 RMS(Int)= 0.00010557 Iteration 2 RMS(Cart)= 0.00011919 RMS(Int)= 0.00004347 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63319 0.00002 0.00051 -0.00030 0.00020 2.63338 R2 2.64561 -0.00002 0.00035 -0.00046 -0.00012 2.64549 R3 2.05752 0.00000 0.00007 -0.00008 -0.00001 2.05751 R4 2.66152 0.00001 0.00019 -0.00025 -0.00006 2.66146 R5 2.05754 -0.00001 0.00003 -0.00006 -0.00003 2.05750 R6 2.65477 0.00011 0.00059 -0.00013 0.00049 2.65525 R7 2.81527 0.00014 0.00178 -0.00008 0.00165 2.81692 R8 2.65766 -0.00006 -0.00001 -0.00042 -0.00042 2.65724 R9 2.84543 -0.00011 -0.00084 -0.00038 -0.00114 2.84428 R10 2.63365 -0.00002 0.00035 -0.00033 0.00001 2.63366 R11 2.05945 -0.00001 -0.00004 -0.00002 -0.00007 2.05938 R12 2.05652 0.00000 0.00005 -0.00004 0.00001 2.05653 R13 3.19387 -0.00058 -0.00113 -0.00102 -0.00215 3.19172 R14 3.44391 0.00014 -0.00012 0.00004 -0.00014 3.44377 R15 2.76480 0.00035 0.00045 0.00039 0.00084 2.76565 R16 2.69666 0.00011 -0.00140 0.00036 -0.00098 2.69568 R17 2.09981 -0.00001 -0.00043 0.00022 -0.00021 2.09960 R18 2.10133 0.00000 -0.00014 0.00015 0.00001 2.10134 R19 2.09257 0.00000 0.00047 0.00014 0.00061 2.09318 R20 2.09780 -0.00016 -0.00047 -0.00017 -0.00064 2.09715 A1 2.09283 0.00000 0.00001 -0.00004 -0.00004 2.09279 A2 2.09554 0.00001 0.00006 -0.00003 0.00003 2.09557 A3 2.09481 -0.00001 -0.00007 0.00007 0.00001 2.09482 A4 2.10784 -0.00002 0.00001 0.00018 0.00020 2.10804 A5 2.08728 0.00000 0.00001 -0.00021 -0.00020 2.08708 A6 2.08806 0.00001 -0.00002 0.00003 0.00000 2.08807 A7 2.08165 0.00000 -0.00019 -0.00020 -0.00037 2.08128 A8 2.06298 -0.00004 -0.00041 -0.00139 -0.00185 2.06113 A9 2.13834 0.00004 0.00058 0.00162 0.00224 2.14057 A10 2.08580 -0.00003 0.00026 -0.00005 0.00017 2.08597 A11 2.16164 -0.00013 -0.00155 -0.00007 -0.00146 2.16018 A12 2.03529 0.00015 0.00141 0.00011 0.00141 2.03671 A13 2.10838 0.00002 -0.00011 0.00019 0.00011 2.10849 A14 2.08893 -0.00001 0.00002 -0.00005 -0.00004 2.08889 A15 2.08587 -0.00001 0.00009 -0.00014 -0.00006 2.08581 A16 2.08984 0.00002 0.00002 -0.00008 -0.00005 2.08979 A17 2.09632 -0.00001 -0.00011 0.00012 0.00001 2.09633 A18 2.09702 -0.00001 0.00009 -0.00004 0.00005 2.09707 A19 1.68793 -0.00002 0.00032 0.00144 0.00180 1.68972 A20 1.91595 0.00015 -0.00138 0.00098 -0.00043 1.91552 A21 1.88400 -0.00016 -0.00028 -0.00119 -0.00147 1.88254 A22 2.05849 0.00017 -0.00158 0.00027 -0.00118 2.05732 A23 2.00807 0.00002 -0.00023 -0.00132 -0.00129 2.00677 A24 1.94962 0.00003 0.00090 0.00031 0.00112 1.95074 A25 1.92642 0.00006 -0.00047 0.00079 0.00029 1.92671 A26 1.78385 0.00002 -0.00020 0.00031 0.00005 1.78389 A27 1.87850 -0.00007 0.00121 0.00035 0.00146 1.87997 A28 1.91068 -0.00008 -0.00125 -0.00048 -0.00171 1.90896 A29 1.97349 -0.00005 0.00292 0.00156 0.00445 1.97794 A30 1.94237 0.00005 -0.00103 -0.00106 -0.00206 1.94030 A31 1.91348 -0.00002 -0.00127 0.00047 -0.00082 1.91266 A32 1.90058 0.00004 -0.00078 -0.00068 -0.00146 1.89913 A33 1.87490 0.00001 0.00108 -0.00028 0.00081 1.87571 A34 1.85403 -0.00003 -0.00108 -0.00009 -0.00118 1.85285 D1 -0.00027 0.00000 -0.00070 0.00005 -0.00065 -0.00092 D2 3.13785 0.00003 0.00011 0.00024 0.00036 3.13820 D3 -3.13975 0.00000 0.00007 -0.00035 -0.00028 -3.14003 D4 -0.00163 0.00002 0.00088 -0.00016 0.00072 -0.00091 D5 -0.00540 0.00001 0.00118 0.00061 0.00179 -0.00361 D6 3.13945 0.00001 0.00082 0.00072 0.00153 3.14099 D7 3.13407 0.00001 0.00041 0.00101 0.00142 3.13550 D8 -0.00426 0.00002 0.00005 0.00111 0.00116 -0.00309 D9 0.00601 -0.00002 -0.00088 -0.00144 -0.00233 0.00368 D10 -3.11370 0.00000 -0.00009 -0.00301 -0.00309 -3.11679 D11 -3.13210 -0.00005 -0.00170 -0.00163 -0.00334 -3.13544 D12 0.03137 -0.00003 -0.00091 -0.00320 -0.00410 0.02727 D13 -0.00605 0.00003 0.00196 0.00217 0.00413 -0.00191 D14 3.10208 0.00005 0.00730 0.00161 0.00891 3.11099 D15 3.11268 0.00001 0.00112 0.00377 0.00488 3.11755 D16 -0.06237 0.00003 0.00645 0.00320 0.00965 -0.05273 D17 -2.69702 -0.00009 -0.01491 -0.00860 -0.02350 -2.72052 D18 -0.55131 -0.00003 -0.01455 -0.00914 -0.02369 -0.57500 D19 1.49462 -0.00006 -0.01730 -0.00959 -0.02688 1.46774 D20 0.46721 -0.00007 -0.01408 -0.01020 -0.02425 0.44295 D21 2.61292 -0.00001 -0.01372 -0.01073 -0.02444 2.58847 D22 -1.62434 -0.00004 -0.01647 -0.01119 -0.02764 -1.65197 D23 0.00043 -0.00002 -0.00150 -0.00154 -0.00304 -0.00261 D24 3.13858 0.00000 0.00002 -0.00110 -0.00108 3.13750 D25 -3.11008 -0.00003 -0.00640 -0.00102 -0.00743 -3.11751 D26 0.02806 -0.00002 -0.00488 -0.00058 -0.00546 0.02260 D27 0.19225 -0.00010 0.00675 0.00508 0.01181 0.20406 D28 2.21561 -0.00003 0.00698 0.00481 0.01180 2.22742 D29 -1.93746 -0.00007 0.00568 0.00496 0.01059 -1.92687 D30 -2.98192 -0.00008 0.01192 0.00453 0.01644 -2.96548 D31 -0.95855 -0.00001 0.01215 0.00426 0.01643 -0.94212 D32 1.17156 -0.00005 0.01085 0.00441 0.01522 1.18678 D33 0.00534 0.00000 -0.00008 0.00014 0.00006 0.00540 D34 -3.13952 -0.00001 0.00028 0.00004 0.00032 -3.13920 D35 -3.13281 -0.00001 -0.00160 -0.00030 -0.00190 -3.13472 D36 0.00552 -0.00002 -0.00124 -0.00040 -0.00164 0.00387 D37 1.06667 0.00002 0.00189 -0.00055 0.00138 1.06806 D38 -0.88528 0.00017 0.00245 -0.00013 0.00233 -0.88295 D39 -0.84988 0.00006 0.00937 0.00860 0.01800 -0.83189 D40 -3.01860 0.00000 0.00923 0.00938 0.01863 -2.99997 D41 1.26364 0.00001 0.01032 0.00997 0.02031 1.28395 D42 1.12829 0.00017 0.00793 0.00992 0.01786 1.14616 D43 -1.04043 0.00011 0.00779 0.01070 0.01849 -1.02193 D44 -3.04137 0.00012 0.00888 0.01129 0.02018 -3.02119 D45 -0.80416 -0.00004 -0.01037 -0.00573 -0.01619 -0.82035 D46 -2.92040 -0.00011 -0.01123 -0.00561 -0.01691 -2.93731 D47 1.35120 0.00000 -0.01021 -0.00535 -0.01558 1.33563 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.057168 0.001800 NO RMS Displacement 0.013219 0.001200 NO Predicted change in Energy=-9.155453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880092 -1.026440 0.173495 2 6 0 1.618686 -1.394385 0.637593 3 6 0 0.531251 -0.503431 0.552554 4 6 0 0.727972 0.767998 -0.012316 5 6 0 2.004282 1.128585 -0.479505 6 6 0 3.075412 0.241869 -0.386015 7 1 0 3.712302 -1.724985 0.243653 8 1 0 1.472049 -2.383296 1.068876 9 1 0 2.159041 2.112569 -0.921594 10 1 0 4.059241 0.532856 -0.748968 11 16 0 -2.202975 -0.083672 0.347002 12 8 0 -1.585016 1.481468 0.492390 13 6 0 -0.368416 1.784075 -0.188194 14 1 0 -0.092836 2.767534 0.249203 15 1 0 -0.607166 1.913770 -1.266472 16 6 0 -0.783823 -0.946940 1.096532 17 1 0 -0.921857 -2.038549 0.969052 18 1 0 -0.817577 -0.756871 2.189379 19 8 0 -2.263693 -0.462211 -1.065408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393527 0.000000 3 C 2.436038 1.408385 0.000000 4 C 2.808229 2.427272 1.405100 0.000000 5 C 2.416110 2.786031 2.428671 1.406149 0.000000 6 C 1.399932 2.418089 2.812319 2.434530 1.393673 7 H 1.088788 2.155856 3.421506 3.897012 3.403403 8 H 2.150662 1.088784 2.164621 3.413689 3.874798 9 H 3.401840 3.875794 3.415592 2.163936 1.089779 10 H 2.161652 3.404868 3.900586 3.419839 2.156469 11 S 5.172667 4.050618 2.773885 3.073256 4.455748 12 O 5.131130 4.307589 2.902073 2.472587 3.735260 13 C 4.310757 3.838373 2.567254 1.505130 2.478755 14 H 4.820609 4.516827 3.343758 2.177215 2.759542 15 H 4.783232 4.418571 3.232291 2.160624 2.838221 16 C 3.779232 2.486540 1.490648 2.540882 3.816442 17 H 4.013987 2.641812 2.154434 3.400254 4.548775 18 H 4.220096 2.958012 2.136063 3.092152 4.317496 19 O 5.320880 4.340741 3.229739 3.401835 4.592334 6 7 8 9 10 6 C 0.000000 7 H 2.161163 0.000000 8 H 3.402789 2.476510 0.000000 9 H 2.150836 4.300841 4.964547 0.000000 10 H 1.088269 2.490684 4.301403 2.477105 0.000000 11 S 5.338976 6.139633 4.394903 5.045790 6.387223 12 O 4.901815 6.197160 4.961289 4.051618 5.856490 13 C 3.778556 5.399283 4.725941 2.652136 4.635102 14 H 4.101254 5.887430 5.445345 2.621201 4.819738 15 H 4.139063 5.846265 5.314298 2.794703 4.893883 16 C 4.301733 4.641972 2.674480 4.700412 5.389893 17 H 4.797362 4.701060 2.420662 5.504386 5.863025 18 H 4.773416 5.024231 3.023767 5.174176 5.837862 19 O 5.428015 6.246660 4.711848 5.119644 6.408572 11 12 13 14 15 11 S 0.000000 12 O 1.688985 0.000000 13 C 2.672175 1.426493 0.000000 14 H 3.548468 1.984870 1.111058 0.000000 15 H 3.023190 2.058317 1.111983 1.814033 0.000000 16 C 1.822366 2.627558 3.046560 3.872046 3.714654 17 H 2.418627 3.613517 4.032118 4.929898 4.551640 18 H 2.401432 2.911855 3.508704 4.087905 4.372585 19 O 1.463517 2.581709 3.067145 4.107563 2.903411 16 17 18 19 16 C 0.000000 17 H 1.107663 0.000000 18 H 1.109765 1.772786 0.000000 19 O 2.664388 2.902481 3.573754 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950740 -0.861012 0.134452 2 6 0 -1.712892 -1.443279 -0.131280 3 6 0 -0.555783 -0.650467 -0.258147 4 6 0 -0.658552 0.742935 -0.109230 5 6 0 -1.911963 1.320233 0.160851 6 6 0 -3.052228 0.527706 0.279266 7 1 0 -3.837561 -1.485155 0.231682 8 1 0 -1.639535 -2.524160 -0.239754 9 1 0 -1.994140 2.400284 0.280662 10 1 0 -4.017366 0.985951 0.486263 11 16 0 2.197417 -0.390147 -0.042360 12 8 0 1.720653 1.099302 -0.680255 13 6 0 0.515634 1.681421 -0.186346 14 1 0 0.338187 2.504740 -0.910990 15 1 0 0.733775 2.112215 0.815321 16 6 0 0.731298 -1.332587 -0.574639 17 1 0 0.771314 -2.342042 -0.120420 18 1 0 0.812436 -1.483787 -1.671058 19 8 0 2.185044 -0.328727 1.419816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1375334 0.7403423 0.6190309 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2726466017 Hartrees. Integral buffers will 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: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001849 -0.000884 -0.000175 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779992326016E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043277 0.000001231 -0.000055087 2 6 0.000038973 -0.000014480 0.000042803 3 6 -0.000320772 0.000102173 0.000015806 4 6 0.000040806 -0.000183960 0.000275637 5 6 0.000043125 -0.000007776 0.000038265 6 6 0.000009717 -0.000057248 -0.000001794 7 1 -0.000001385 0.000005763 0.000016352 8 1 0.000013582 -0.000001298 0.000020565 9 1 -0.000005728 0.000008081 -0.000032502 10 1 -0.000004148 -0.000006530 -0.000021923 11 16 0.000055248 0.000597927 0.000077889 12 8 -0.000378508 -0.000400831 0.000217744 13 6 0.000215826 0.000261749 -0.000381621 14 1 0.000014419 0.000059801 0.000040382 15 1 -0.000048046 0.000066820 -0.000065588 16 6 0.000394384 -0.000231256 -0.000016255 17 1 0.000037556 0.000031314 -0.000089010 18 1 -0.000059928 -0.000012262 -0.000019579 19 8 -0.000001845 -0.000219218 -0.000062084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597927 RMS 0.000162963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380905 RMS 0.000079756 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.17D-05 DEPred=-9.16D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 9.13D-02 DXNew= 1.1676D+00 2.7389D-01 Trust test= 1.28D+00 RLast= 9.13D-02 DXMaxT set to 6.94D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00331 0.01355 0.01613 0.01758 Eigenvalues --- 0.01987 0.02088 0.02118 0.02122 0.02136 Eigenvalues --- 0.02579 0.04396 0.05753 0.06143 0.06765 Eigenvalues --- 0.07127 0.10238 0.11007 0.12004 0.12269 Eigenvalues --- 0.14399 0.15997 0.16002 0.16004 0.16025 Eigenvalues --- 0.19536 0.21756 0.22002 0.22566 0.22828 Eigenvalues --- 0.24255 0.24646 0.32030 0.32316 0.32712 Eigenvalues --- 0.32966 0.33202 0.34341 0.34874 0.34933 Eigenvalues --- 0.34999 0.35046 0.37834 0.41575 0.41699 Eigenvalues --- 0.44535 0.45844 0.46393 0.47581 0.62126 Eigenvalues --- 0.91226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.28555920D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56160 -0.68176 0.10315 0.09938 -0.08237 Iteration 1 RMS(Cart)= 0.01213925 RMS(Int)= 0.00010045 Iteration 2 RMS(Cart)= 0.00010710 RMS(Int)= 0.00005287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63338 -0.00005 -0.00007 0.00031 0.00025 2.63363 R2 2.64549 -0.00005 -0.00019 0.00024 0.00008 2.64557 R3 2.05751 0.00000 -0.00004 0.00008 0.00005 2.05756 R4 2.66146 0.00004 -0.00019 0.00062 0.00041 2.66187 R5 2.05750 0.00001 -0.00006 0.00013 0.00007 2.05758 R6 2.65525 -0.00003 0.00013 0.00001 0.00009 2.65535 R7 2.81692 -0.00031 0.00065 -0.00026 0.00039 2.81730 R8 2.65724 0.00005 -0.00027 0.00037 0.00008 2.65732 R9 2.84428 0.00022 -0.00047 0.00042 -0.00007 2.84421 R10 2.63366 0.00002 -0.00013 0.00037 0.00026 2.63392 R11 2.05938 0.00002 -0.00004 0.00013 0.00009 2.05947 R12 2.05653 0.00000 -0.00002 0.00008 0.00005 2.05658 R13 3.19172 -0.00023 -0.00043 -0.00037 -0.00078 3.19094 R14 3.44377 0.00011 -0.00034 0.00027 -0.00006 3.44372 R15 2.76565 0.00012 0.00044 0.00018 0.00063 2.76627 R16 2.69568 0.00038 -0.00046 0.00050 0.00004 2.69572 R17 2.09960 0.00007 -0.00011 0.00007 -0.00004 2.09956 R18 2.10134 0.00008 -0.00004 0.00016 0.00011 2.10145 R19 2.09318 -0.00003 0.00038 0.00013 0.00051 2.09369 R20 2.09715 -0.00002 -0.00020 0.00005 -0.00015 2.09701 A1 2.09279 0.00000 0.00000 -0.00008 -0.00008 2.09272 A2 2.09557 0.00000 -0.00003 0.00002 -0.00001 2.09555 A3 2.09482 0.00000 0.00003 0.00006 0.00009 2.09491 A4 2.10804 0.00001 0.00014 0.00018 0.00028 2.10832 A5 2.08708 -0.00002 -0.00012 -0.00020 -0.00030 2.08678 A6 2.08807 0.00000 -0.00001 0.00002 0.00002 2.08809 A7 2.08128 0.00002 -0.00022 -0.00015 -0.00035 2.08093 A8 2.06113 -0.00013 -0.00120 -0.00086 -0.00192 2.05921 A9 2.14057 0.00011 0.00143 0.00101 0.00227 2.14284 A10 2.08597 -0.00005 0.00008 0.00000 0.00012 2.08609 A11 2.16018 0.00007 -0.00063 0.00015 -0.00066 2.15951 A12 2.03671 -0.00002 0.00059 -0.00018 0.00055 2.03726 A13 2.10849 0.00002 0.00006 0.00017 0.00019 2.10868 A14 2.08889 -0.00001 0.00000 -0.00012 -0.00009 2.08879 A15 2.08581 -0.00001 -0.00006 -0.00005 -0.00009 2.08572 A16 2.08979 0.00000 -0.00006 -0.00010 -0.00015 2.08963 A17 2.09633 0.00000 0.00006 0.00007 0.00013 2.09646 A18 2.09707 0.00000 0.00000 0.00003 0.00003 2.09710 A19 1.68972 0.00010 0.00141 0.00129 0.00253 1.69225 A20 1.91552 0.00011 -0.00106 0.00051 -0.00051 1.91501 A21 1.88254 -0.00017 -0.00064 -0.00100 -0.00165 1.88089 A22 2.05732 0.00000 -0.00134 -0.00048 -0.00196 2.05535 A23 2.00677 -0.00021 -0.00089 -0.00145 -0.00254 2.00423 A24 1.95074 0.00005 0.00062 0.00018 0.00085 1.95160 A25 1.92671 0.00010 0.00006 0.00074 0.00084 1.92755 A26 1.78389 0.00007 0.00002 -0.00033 -0.00024 1.78365 A27 1.87997 0.00003 0.00086 0.00078 0.00171 1.88168 A28 1.90896 -0.00004 -0.00069 0.00005 -0.00065 1.90831 A29 1.97794 -0.00005 0.00284 0.00097 0.00363 1.98157 A30 1.94030 0.00000 -0.00127 -0.00081 -0.00203 1.93827 A31 1.91266 0.00004 -0.00055 0.00050 -0.00001 1.91264 A32 1.89913 0.00004 -0.00092 -0.00058 -0.00142 1.89771 A33 1.87571 -0.00004 0.00026 -0.00041 -0.00012 1.87559 A34 1.85285 0.00002 -0.00051 0.00029 -0.00024 1.85261 D1 -0.00092 0.00002 -0.00033 0.00075 0.00042 -0.00050 D2 3.13820 0.00001 0.00018 0.00008 0.00026 3.13846 D3 -3.14003 0.00001 -0.00022 0.00064 0.00042 -3.13961 D4 -0.00091 0.00000 0.00029 -0.00003 0.00026 -0.00065 D5 -0.00361 0.00001 0.00072 0.00053 0.00125 -0.00236 D6 3.14099 0.00001 0.00050 0.00045 0.00095 -3.14125 D7 3.13550 0.00002 0.00061 0.00064 0.00125 3.13675 D8 -0.00309 0.00002 0.00039 0.00056 0.00095 -0.00214 D9 0.00368 -0.00003 -0.00088 -0.00140 -0.00228 0.00141 D10 -3.11679 -0.00003 -0.00114 -0.00144 -0.00258 -3.11937 D11 -3.13544 -0.00002 -0.00139 -0.00073 -0.00211 -3.13755 D12 0.02727 -0.00002 -0.00165 -0.00077 -0.00242 0.02485 D13 -0.00191 0.00001 0.00169 0.00077 0.00245 0.00053 D14 3.11099 -0.00004 0.00336 -0.00049 0.00285 3.11384 D15 3.11755 0.00001 0.00193 0.00079 0.00271 3.12027 D16 -0.05273 -0.00004 0.00360 -0.00047 0.00312 -0.04961 D17 -2.72052 -0.00004 -0.01387 -0.00639 -0.02029 -2.74081 D18 -0.57500 -0.00003 -0.01394 -0.00705 -0.02102 -0.59603 D19 1.46774 0.00001 -0.01569 -0.00686 -0.02254 1.44520 D20 0.44295 -0.00005 -0.01412 -0.00641 -0.02057 0.42239 D21 2.58847 -0.00003 -0.01419 -0.00707 -0.02130 2.56717 D22 -1.65197 0.00001 -0.01594 -0.00689 -0.02282 -1.67479 D23 -0.00261 0.00001 -0.00131 0.00050 -0.00081 -0.00342 D24 3.13750 -0.00003 -0.00022 -0.00090 -0.00112 3.13638 D25 -3.11751 0.00006 -0.00285 0.00167 -0.00117 -3.11868 D26 0.02260 0.00002 -0.00175 0.00026 -0.00148 0.02112 D27 0.20406 0.00000 0.01013 0.00698 0.01711 0.22117 D28 2.22742 -0.00002 0.01001 0.00571 0.01570 2.24312 D29 -1.92687 0.00004 0.00959 0.00642 0.01605 -1.91083 D30 -2.96548 -0.00005 0.01176 0.00576 0.01750 -2.94798 D31 -0.94212 -0.00007 0.01163 0.00449 0.01609 -0.92603 D32 1.18678 -0.00001 0.01121 0.00520 0.01643 1.20321 D33 0.00540 -0.00002 0.00010 -0.00116 -0.00106 0.00434 D34 -3.13920 -0.00003 0.00032 -0.00108 -0.00076 -3.13996 D35 -3.13472 0.00002 -0.00099 0.00024 -0.00075 -3.13546 D36 0.00387 0.00002 -0.00077 0.00032 -0.00045 0.00343 D37 1.06806 0.00002 0.00103 0.00014 0.00107 1.06912 D38 -0.88295 0.00013 0.00140 0.00054 0.00192 -0.88103 D39 -0.83189 0.00000 0.01115 0.00612 0.01729 -0.81459 D40 -2.99997 0.00001 0.01149 0.00692 0.01844 -2.98154 D41 1.28395 -0.00001 0.01241 0.00708 0.01949 1.30344 D42 1.14616 0.00012 0.01040 0.00692 0.01731 1.16346 D43 -1.02193 0.00012 0.01074 0.00772 0.01845 -1.00348 D44 -3.02119 0.00010 0.01166 0.00788 0.01951 -3.00168 D45 -0.82035 0.00002 -0.01140 -0.00605 -0.01741 -0.83775 D46 -2.93731 0.00003 -0.01170 -0.00527 -0.01693 -2.95424 D47 1.33563 0.00003 -0.01127 -0.00548 -0.01675 1.31887 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.051347 0.001800 NO RMS Displacement 0.012137 0.001200 NO Predicted change in Energy=-3.656981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.882984 -1.023896 0.179714 2 6 0 1.620626 -1.392348 0.641210 3 6 0 0.531723 -0.503420 0.550356 4 6 0 0.728966 0.767623 -0.015323 5 6 0 2.006085 1.128673 -0.480066 6 6 0 3.078103 0.243241 -0.382623 7 1 0 3.715940 -1.721147 0.254138 8 1 0 1.474453 -2.380317 1.074897 9 1 0 2.160799 2.112021 -0.923700 10 1 0 4.062324 0.534472 -0.744401 11 16 0 -2.205646 -0.073585 0.362295 12 8 0 -1.576743 1.487073 0.504101 13 6 0 -0.368152 1.782411 -0.193768 14 1 0 -0.088752 2.771232 0.228813 15 1 0 -0.617379 1.899516 -1.271177 16 6 0 -0.783967 -0.951461 1.089669 17 1 0 -0.924740 -2.040431 0.941881 18 1 0 -0.813652 -0.782434 2.186006 19 8 0 -2.286004 -0.447279 -1.050768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393658 0.000000 3 C 2.436534 1.408602 0.000000 4 C 2.808447 2.427256 1.405150 0.000000 5 C 2.416157 2.785926 2.428834 1.406192 0.000000 6 C 1.399974 2.418185 2.812827 2.434816 1.393810 7 H 1.088813 2.155985 3.421965 3.897256 3.403547 8 H 2.150626 1.088822 2.164862 3.413775 3.874732 9 H 3.401918 3.875736 3.415737 2.163955 1.089826 10 H 2.161792 3.405061 3.901123 3.420116 2.156634 11 S 5.179824 4.056758 2.777285 3.076064 4.460232 12 O 5.128290 4.305002 2.899971 2.470567 3.732786 13 C 4.311002 3.838167 2.566811 1.505093 2.479182 14 H 4.820437 4.519673 3.348391 2.177777 2.754786 15 H 4.785809 4.416137 3.226843 2.161249 2.846510 16 C 3.778862 2.485471 1.490852 2.542680 3.817776 17 H 4.014101 2.643729 2.153365 3.396491 4.544765 18 H 4.212912 2.946880 2.136173 3.102933 4.325642 19 O 5.344624 4.360930 3.241348 3.411478 4.607749 6 7 8 9 10 6 C 0.000000 7 H 2.161277 0.000000 8 H 3.402809 2.476371 0.000000 9 H 2.150942 4.301039 4.964530 0.000000 10 H 1.088298 2.490959 4.301502 2.477217 0.000000 11 S 5.345398 6.147466 4.401356 5.049406 6.393900 12 O 4.899080 6.194163 4.959064 4.049494 5.853656 13 C 3.779072 5.399569 4.725781 2.652742 4.635695 14 H 4.097994 5.887086 5.449580 2.612149 4.814735 15 H 4.146006 5.849226 5.310065 2.807877 4.903108 16 C 4.302387 4.641088 2.672510 4.702151 5.390580 17 H 4.795020 4.702217 2.426797 5.499436 5.860417 18 H 4.774475 5.013033 3.003867 5.186087 5.839235 19 O 5.449484 6.272867 4.732455 5.132273 6.431094 11 12 13 14 15 11 S 0.000000 12 O 1.688574 0.000000 13 C 2.670264 1.426513 0.000000 14 H 3.548527 1.984683 1.111038 0.000000 15 H 3.013959 2.059636 1.112042 1.813645 0.000000 16 C 1.822336 2.630177 3.048634 3.883663 3.705322 17 H 2.417668 3.613868 4.026613 4.935528 4.529379 18 H 2.401257 2.926051 3.527070 4.121241 4.379896 19 O 1.463849 2.581160 3.063352 4.101715 2.887964 16 17 18 19 16 C 0.000000 17 H 1.107933 0.000000 18 H 1.109687 1.772779 0.000000 19 O 2.663041 2.891681 3.571674 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955239 -0.859990 0.131283 2 6 0 -1.716553 -1.443431 -0.128591 3 6 0 -0.557719 -0.651881 -0.249883 4 6 0 -0.660468 0.741895 -0.104014 5 6 0 -1.914593 1.320382 0.160371 6 6 0 -3.056114 0.528903 0.275259 7 1 0 -3.843042 -1.483382 0.224564 8 1 0 -1.643976 -2.524445 -0.236641 9 1 0 -1.996371 2.400662 0.278816 10 1 0 -4.021594 0.988153 0.478555 11 16 0 2.199869 -0.388505 -0.050756 12 8 0 1.713379 1.097120 -0.689137 13 6 0 0.514885 1.679011 -0.179281 14 1 0 0.335061 2.510343 -0.894094 15 1 0 0.741342 2.099398 0.825024 16 6 0 0.729465 -1.338510 -0.557026 17 1 0 0.770680 -2.338275 -0.081330 18 1 0 0.806157 -1.513471 -1.650147 19 8 0 2.205604 -0.319767 1.411467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1439221 0.7384675 0.6172848 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1983237223 Hartrees. Integral buffers will 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: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001282 -0.000794 -0.000170 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780043659564E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177419 0.000042104 -0.000029269 2 6 0.000115796 0.000076884 -0.000046968 3 6 -0.000225620 0.000081664 0.000013510 4 6 0.000072718 -0.000270150 0.000287388 5 6 0.000084286 -0.000093055 0.000033429 6 6 -0.000118758 -0.000028703 0.000026674 7 1 -0.000020104 0.000020910 0.000011932 8 1 0.000002906 0.000018120 -0.000002867 9 1 -0.000007064 -0.000010410 -0.000004011 10 1 -0.000028424 -0.000010998 -0.000001936 11 16 0.000022119 0.000379797 -0.000011506 12 8 -0.000360525 -0.000285493 0.000153996 13 6 0.000223742 0.000291823 -0.000387642 14 1 0.000045498 0.000043826 0.000049903 15 1 -0.000040068 0.000015307 -0.000025718 16 6 0.000424436 -0.000202701 -0.000029873 17 1 0.000024594 0.000031765 -0.000078515 18 1 -0.000048529 0.000025727 -0.000004229 19 8 0.000010414 -0.000126416 0.000045702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424436 RMS 0.000147188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351056 RMS 0.000078320 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.13D-06 DEPred=-3.66D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 8.62D-02 DXNew= 1.1676D+00 2.5856D-01 Trust test= 1.40D+00 RLast= 8.62D-02 DXMaxT set to 6.94D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00254 0.01465 0.01612 0.01725 Eigenvalues --- 0.01974 0.02078 0.02119 0.02122 0.02134 Eigenvalues --- 0.02520 0.04363 0.05490 0.05986 0.06779 Eigenvalues --- 0.07167 0.10271 0.10979 0.11890 0.12127 Eigenvalues --- 0.14065 0.15990 0.16001 0.16003 0.16024 Eigenvalues --- 0.19541 0.21673 0.22001 0.22510 0.22864 Eigenvalues --- 0.24370 0.24669 0.31759 0.32260 0.32795 Eigenvalues --- 0.32937 0.33208 0.34336 0.34871 0.34932 Eigenvalues --- 0.35001 0.35039 0.37785 0.40544 0.41583 Eigenvalues --- 0.44157 0.45403 0.45856 0.46566 0.65843 Eigenvalues --- 0.91593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.10314254D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.12220 -0.83595 -0.93065 0.44727 0.19713 Iteration 1 RMS(Cart)= 0.00832498 RMS(Int)= 0.00005340 Iteration 2 RMS(Cart)= 0.00005298 RMS(Int)= 0.00003030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63363 -0.00022 -0.00024 -0.00015 -0.00039 2.63324 R2 2.64557 -0.00014 -0.00033 0.00009 -0.00026 2.64531 R3 2.05756 -0.00003 -0.00004 0.00000 -0.00004 2.05752 R4 2.66187 -0.00009 -0.00003 0.00033 0.00030 2.66217 R5 2.05758 -0.00002 -0.00001 0.00003 0.00002 2.05759 R6 2.65535 -0.00014 -0.00028 -0.00008 -0.00034 2.65501 R7 2.81730 -0.00034 -0.00075 0.00012 -0.00064 2.81667 R8 2.65732 -0.00005 -0.00011 0.00010 0.00001 2.65732 R9 2.84421 0.00017 0.00015 0.00000 0.00016 2.84438 R10 2.63392 -0.00016 -0.00012 -0.00018 -0.00030 2.63362 R11 2.05947 -0.00001 0.00010 -0.00005 0.00005 2.05952 R12 2.05658 -0.00003 0.00000 -0.00005 -0.00006 2.05653 R13 3.19094 -0.00014 -0.00114 -0.00061 -0.00177 3.18918 R14 3.44372 0.00011 0.00016 0.00067 0.00082 3.44454 R15 2.76627 -0.00001 0.00046 -0.00012 0.00034 2.76661 R16 2.69572 0.00035 0.00085 0.00018 0.00104 2.69676 R17 2.09956 0.00007 0.00024 -0.00009 0.00015 2.09971 R18 2.10145 0.00004 0.00009 -0.00019 -0.00009 2.10136 R19 2.09369 -0.00002 0.00032 0.00007 0.00039 2.09408 R20 2.09701 0.00000 -0.00005 -0.00009 -0.00014 2.09687 A1 2.09272 0.00002 -0.00006 0.00003 -0.00004 2.09268 A2 2.09555 -0.00001 -0.00011 0.00006 -0.00005 2.09551 A3 2.09491 -0.00001 0.00017 -0.00008 0.00009 2.09500 A4 2.10832 0.00001 0.00031 0.00001 0.00033 2.10865 A5 2.08678 0.00000 -0.00033 0.00007 -0.00027 2.08651 A6 2.08809 -0.00001 0.00003 -0.00008 -0.00006 2.08803 A7 2.08093 0.00000 -0.00024 -0.00014 -0.00040 2.08054 A8 2.05921 -0.00010 -0.00201 0.00014 -0.00194 2.05727 A9 2.14284 0.00010 0.00228 0.00000 0.00236 2.14521 A10 2.08609 -0.00003 -0.00007 0.00011 0.00002 2.08611 A11 2.15951 0.00011 0.00005 0.00029 0.00044 2.15995 A12 2.03726 -0.00007 -0.00001 -0.00039 -0.00048 2.03678 A13 2.10868 0.00000 0.00027 -0.00004 0.00025 2.10893 A14 2.08879 -0.00001 -0.00006 -0.00007 -0.00015 2.08865 A15 2.08572 0.00000 -0.00020 0.00011 -0.00010 2.08561 A16 2.08963 0.00001 -0.00019 0.00003 -0.00016 2.08947 A17 2.09646 0.00000 0.00025 -0.00009 0.00016 2.09662 A18 2.09710 0.00000 -0.00006 0.00005 -0.00001 2.09709 A19 1.69225 0.00008 0.00318 0.00043 0.00368 1.69594 A20 1.91501 0.00007 0.00090 0.00037 0.00127 1.91628 A21 1.88089 -0.00014 -0.00204 -0.00057 -0.00261 1.87828 A22 2.05535 -0.00002 0.00035 0.00047 0.00095 2.05630 A23 2.00423 -0.00020 -0.00214 0.00003 -0.00198 2.00225 A24 1.95160 0.00002 0.00028 -0.00019 0.00006 1.95165 A25 1.92755 0.00007 0.00152 -0.00014 0.00134 1.92890 A26 1.78365 0.00008 0.00005 -0.00006 -0.00006 1.78359 A27 1.88168 0.00003 0.00044 0.00002 0.00042 1.88210 A28 1.90831 0.00000 -0.00022 0.00038 0.00017 1.90848 A29 1.98157 -0.00005 0.00222 -0.00009 0.00221 1.98378 A30 1.93827 0.00000 -0.00188 0.00014 -0.00177 1.93650 A31 1.91264 0.00003 0.00099 -0.00001 0.00098 1.91362 A32 1.89771 0.00002 -0.00123 -0.00025 -0.00150 1.89620 A33 1.87559 -0.00004 -0.00047 -0.00001 -0.00051 1.87508 A34 1.85261 0.00003 0.00027 0.00024 0.00052 1.85313 D1 -0.00050 0.00001 0.00049 0.00013 0.00062 0.00012 D2 3.13846 0.00000 0.00012 0.00015 0.00027 3.13873 D3 -3.13961 0.00000 0.00009 0.00018 0.00027 -3.13934 D4 -0.00065 -0.00001 -0.00029 0.00020 -0.00009 -0.00073 D5 -0.00236 0.00000 0.00113 -0.00029 0.00084 -0.00152 D6 -3.14125 0.00000 0.00092 -0.00001 0.00091 -3.14034 D7 3.13675 0.00001 0.00153 -0.00034 0.00119 3.13794 D8 -0.00214 0.00001 0.00132 -0.00006 0.00126 -0.00088 D9 0.00141 -0.00001 -0.00231 0.00034 -0.00197 -0.00057 D10 -3.11937 -0.00002 -0.00389 0.00034 -0.00355 -3.12292 D11 -3.13755 0.00000 -0.00193 0.00032 -0.00162 -3.13917 D12 0.02485 -0.00001 -0.00351 0.00032 -0.00319 0.02166 D13 0.00053 0.00000 0.00250 -0.00064 0.00186 0.00239 D14 3.11384 -0.00005 0.00130 -0.00022 0.00109 3.11493 D15 3.12027 0.00001 0.00409 -0.00064 0.00346 3.12373 D16 -0.04961 -0.00004 0.00290 -0.00022 0.00269 -0.04692 D17 -2.74081 -0.00002 -0.01380 -0.00020 -0.01399 -2.75480 D18 -0.59603 -0.00003 -0.01523 -0.00048 -0.01570 -0.61172 D19 1.44520 0.00003 -0.01538 -0.00012 -0.01551 1.42969 D20 0.42239 -0.00003 -0.01540 -0.00019 -0.01559 0.40680 D21 2.56717 -0.00003 -0.01683 -0.00047 -0.01730 2.54987 D22 -1.67479 0.00002 -0.01698 -0.00011 -0.01711 -1.69190 D23 -0.00342 0.00001 -0.00091 0.00049 -0.00043 -0.00385 D24 3.13638 -0.00002 -0.00154 0.00061 -0.00093 3.13545 D25 -3.11868 0.00005 0.00019 0.00009 0.00028 -3.11840 D26 0.02112 0.00003 -0.00044 0.00021 -0.00022 0.02090 D27 0.22117 0.00000 0.00904 -0.00030 0.00876 0.22993 D28 2.24312 -0.00001 0.00786 -0.00049 0.00740 2.25052 D29 -1.91083 0.00006 0.00884 -0.00024 0.00860 -1.90223 D30 -2.94798 -0.00004 0.00788 0.00012 0.00801 -2.93996 D31 -0.92603 -0.00005 0.00670 -0.00007 0.00665 -0.91938 D32 1.20321 0.00001 0.00768 0.00018 0.00785 1.21107 D33 0.00434 -0.00001 -0.00092 -0.00001 -0.00093 0.00340 D34 -3.13996 -0.00002 -0.00071 -0.00030 -0.00101 -3.14096 D35 -3.13546 0.00002 -0.00030 -0.00014 -0.00043 -3.13590 D36 0.00343 0.00001 -0.00008 -0.00043 -0.00051 0.00292 D37 1.06912 -0.00001 -0.00336 -0.00101 -0.00430 1.06483 D38 -0.88103 0.00008 -0.00273 -0.00067 -0.00339 -0.88442 D39 -0.81459 0.00000 0.01453 0.00066 0.01517 -0.79943 D40 -2.98154 0.00001 0.01634 0.00072 0.01705 -2.96449 D41 1.30344 -0.00001 0.01689 0.00058 0.01745 1.32090 D42 1.16346 0.00007 0.01625 0.00107 0.01731 1.18078 D43 -1.00348 0.00009 0.01806 0.00114 0.01920 -0.98428 D44 -3.00168 0.00006 0.01860 0.00099 0.01960 -2.98208 D45 -0.83775 0.00005 -0.00734 0.00091 -0.00644 -0.84419 D46 -2.95424 0.00007 -0.00657 0.00117 -0.00541 -2.95965 D47 1.31887 0.00002 -0.00652 0.00076 -0.00573 1.31314 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.039789 0.001800 NO RMS Displacement 0.008326 0.001200 NO Predicted change in Energy=-1.587209D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884423 -1.022099 0.183837 2 6 0 1.621860 -1.390223 0.644401 3 6 0 0.532053 -0.502530 0.549905 4 6 0 0.729797 0.767914 -0.016497 5 6 0 2.007367 1.128672 -0.480234 6 6 0 3.079532 0.243903 -0.380715 7 1 0 3.717668 -1.718674 0.261027 8 1 0 1.475979 -2.377377 1.080059 9 1 0 2.162131 2.111412 -0.925259 10 1 0 4.063764 0.534794 -0.742653 11 16 0 -2.207229 -0.066546 0.373363 12 8 0 -1.572384 1.491313 0.508168 13 6 0 -0.366996 1.782638 -0.198009 14 1 0 -0.085405 2.773958 0.217405 15 1 0 -0.621347 1.893222 -1.274858 16 6 0 -0.783505 -0.954777 1.085082 17 1 0 -0.925754 -2.041403 0.920825 18 1 0 -0.811717 -0.801900 2.183753 19 8 0 -2.303270 -0.442353 -1.038345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393449 0.000000 3 C 2.436720 1.408761 0.000000 4 C 2.808327 2.426957 1.404971 0.000000 5 C 2.415789 2.785364 2.428695 1.406195 0.000000 6 C 1.399839 2.417858 2.812982 2.434851 1.393649 7 H 1.088794 2.155752 3.422075 3.897116 3.403230 8 H 2.150280 1.088830 2.164973 3.413514 3.874180 9 H 3.401572 3.875199 3.415546 2.163889 1.089851 10 H 2.161745 3.404776 3.901247 3.420085 2.156461 11 S 5.184007 4.060481 2.779373 3.078057 4.463182 12 O 5.126945 4.304069 2.899278 2.469538 3.731363 13 C 4.310926 3.838261 2.567033 1.505179 2.478896 14 H 4.819861 4.520784 3.350700 2.177953 2.751974 15 H 4.787204 4.415489 3.224860 2.162263 2.850632 16 C 3.777628 2.483866 1.490515 2.543860 3.818369 17 H 4.012429 2.644009 2.151956 3.392888 4.540435 18 H 4.208278 2.939052 2.136539 3.111541 4.332571 19 O 5.361156 4.374555 3.250417 3.421755 4.621818 6 7 8 9 10 6 C 0.000000 7 H 2.161194 0.000000 8 H 3.402404 2.475857 0.000000 9 H 2.150754 4.300759 4.964003 0.000000 10 H 1.088269 2.491038 4.301121 2.476949 0.000000 11 S 5.349286 6.151955 4.405154 5.051854 6.397848 12 O 4.897599 6.192718 4.958462 4.047943 5.851978 13 C 3.778842 5.399480 4.726070 2.652070 4.635233 14 H 4.095822 5.886341 5.451454 2.606927 4.811567 15 H 4.149248 5.850794 5.308713 2.813820 4.907019 16 C 4.302145 4.639306 2.670035 4.703165 5.390311 17 H 4.791550 4.701155 2.430341 5.494446 5.856555 18 H 4.776193 5.005265 2.988950 5.195875 5.841311 19 O 5.466076 6.290394 4.744963 5.145319 6.448362 11 12 13 14 15 11 S 0.000000 12 O 1.687639 0.000000 13 C 2.670656 1.427065 0.000000 14 H 3.548933 1.985152 1.111116 0.000000 15 H 3.012033 2.060385 1.111993 1.813776 0.000000 16 C 1.822769 2.634107 3.051760 3.891488 3.702258 17 H 2.417013 3.615038 4.023343 4.938491 4.516078 18 H 2.401190 2.940243 3.542655 4.144975 4.388840 19 O 1.464026 2.581658 3.066904 4.103717 2.887856 16 17 18 19 16 C 0.000000 17 H 1.108138 0.000000 18 H 1.109615 1.773233 0.000000 19 O 2.661053 2.879732 3.568741 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957590 -0.860244 0.129173 2 6 0 -1.718491 -1.443452 -0.128124 3 6 0 -0.558889 -0.652187 -0.245721 4 6 0 -0.662336 0.741479 -0.101024 5 6 0 -1.917116 1.319769 0.160685 6 6 0 -3.058745 0.528445 0.273595 7 1 0 -3.845605 -1.483696 0.219774 8 1 0 -1.645982 -2.524421 -0.236757 9 1 0 -1.999140 2.400062 0.279072 10 1 0 -4.024432 0.987694 0.475754 11 16 0 2.201332 -0.386329 -0.057520 12 8 0 1.708954 1.098322 -0.691162 13 6 0 0.512646 1.679398 -0.173755 14 1 0 0.331192 2.514460 -0.883914 15 1 0 0.742867 2.094441 0.831863 16 6 0 0.727917 -1.341950 -0.545708 17 1 0 0.769944 -2.333909 -0.053546 18 1 0 0.802662 -1.534364 -1.635954 19 8 0 2.221397 -0.319140 1.404826 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1474543 0.7372117 0.6159271 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1300373792 Hartrees. Integral buffers will 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: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000252 -0.000583 -0.000228 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079474291E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069040 -0.000061214 0.000050378 2 6 0.000087061 0.000006021 -0.000024602 3 6 -0.000054873 0.000055018 -0.000038166 4 6 -0.000067295 -0.000152596 0.000119955 5 6 0.000089616 0.000018505 -0.000027124 6 6 -0.000028158 0.000075820 -0.000038302 7 1 0.000004522 0.000002874 -0.000005738 8 1 -0.000017654 0.000002158 -0.000005034 9 1 -0.000004880 0.000002147 0.000008833 10 1 0.000002770 -0.000006034 0.000008054 11 16 0.000019557 0.000126738 -0.000087483 12 8 -0.000049634 -0.000110969 0.000013746 13 6 -0.000011940 0.000073639 -0.000094863 14 1 0.000004209 -0.000009591 0.000017858 15 1 0.000000217 -0.000031685 0.000022644 16 6 0.000093991 -0.000019888 0.000036191 17 1 -0.000016887 0.000014010 -0.000021760 18 1 0.000005314 0.000015643 -0.000012746 19 8 0.000013103 -0.000000596 0.000078160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152596 RMS 0.000053063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118646 RMS 0.000024284 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -3.58D-06 DEPred=-1.59D-06 R= 2.26D+00 TightC=F SS= 1.41D+00 RLast= 6.34D-02 DXNew= 1.1676D+00 1.9028D-01 Trust test= 2.26D+00 RLast= 6.34D-02 DXMaxT set to 6.94D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00307 0.01384 0.01612 0.01710 Eigenvalues --- 0.01970 0.02081 0.02117 0.02122 0.02129 Eigenvalues --- 0.02468 0.04308 0.05227 0.05975 0.06741 Eigenvalues --- 0.07132 0.10220 0.10962 0.11669 0.12044 Eigenvalues --- 0.13690 0.16001 0.16002 0.16012 0.16024 Eigenvalues --- 0.19565 0.21340 0.22002 0.22525 0.22774 Eigenvalues --- 0.23986 0.24716 0.31241 0.32265 0.32782 Eigenvalues --- 0.32804 0.33213 0.34333 0.34868 0.34931 Eigenvalues --- 0.34999 0.35040 0.37304 0.38414 0.41712 Eigenvalues --- 0.43126 0.45394 0.45880 0.46730 0.59778 Eigenvalues --- 0.91840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.05558541D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06176 0.12047 -0.31068 0.16775 -0.03930 Iteration 1 RMS(Cart)= 0.00266832 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 -0.00006 0.00003 -0.00019 -0.00016 2.63308 R2 2.64531 0.00005 0.00005 0.00007 0.00012 2.64544 R3 2.05752 0.00000 0.00001 -0.00001 0.00000 2.05752 R4 2.66217 0.00002 0.00014 -0.00002 0.00011 2.66228 R5 2.05759 0.00000 0.00003 -0.00002 0.00000 2.05759 R6 2.65501 -0.00010 -0.00005 -0.00020 -0.00025 2.65476 R7 2.81667 -0.00006 -0.00007 -0.00005 -0.00011 2.81656 R8 2.65732 0.00006 0.00008 0.00008 0.00015 2.65748 R9 2.84438 0.00003 0.00010 0.00001 0.00010 2.84448 R10 2.63362 -0.00004 0.00005 -0.00017 -0.00012 2.63349 R11 2.05952 0.00000 0.00003 -0.00003 0.00000 2.05952 R12 2.05653 0.00000 0.00001 -0.00002 -0.00001 2.05652 R13 3.18918 -0.00012 -0.00007 -0.00018 -0.00025 3.18892 R14 3.44454 0.00003 0.00009 0.00009 0.00018 3.44471 R15 2.76661 -0.00008 0.00006 -0.00004 0.00002 2.76663 R16 2.69676 0.00000 0.00012 -0.00002 0.00009 2.69685 R17 2.09971 0.00000 0.00002 -0.00003 -0.00001 2.09969 R18 2.10136 -0.00003 0.00003 -0.00012 -0.00009 2.10127 R19 2.09408 -0.00001 0.00005 0.00001 0.00006 2.09414 R20 2.09687 -0.00001 0.00002 -0.00005 -0.00003 2.09683 A1 2.09268 0.00000 -0.00002 0.00003 0.00002 2.09269 A2 2.09551 0.00001 0.00000 0.00004 0.00004 2.09554 A3 2.09500 -0.00001 0.00001 -0.00007 -0.00005 2.09495 A4 2.10865 0.00000 0.00005 0.00001 0.00005 2.10870 A5 2.08651 0.00002 -0.00005 0.00011 0.00007 2.08658 A6 2.08803 -0.00002 0.00000 -0.00012 -0.00012 2.08791 A7 2.08054 0.00000 -0.00005 -0.00004 -0.00009 2.08045 A8 2.05727 0.00001 -0.00025 -0.00004 -0.00027 2.05700 A9 2.14521 -0.00001 0.00030 0.00007 0.00036 2.14557 A10 2.08611 0.00002 0.00002 0.00009 0.00011 2.08622 A11 2.15995 0.00003 0.00001 -0.00001 -0.00001 2.15994 A12 2.03678 -0.00005 -0.00004 -0.00009 -0.00012 2.03666 A13 2.10893 -0.00002 0.00003 -0.00008 -0.00005 2.10888 A14 2.08865 0.00000 -0.00002 0.00000 -0.00003 2.08862 A15 2.08561 0.00002 0.00000 0.00008 0.00008 2.08569 A16 2.08947 -0.00001 -0.00003 -0.00001 -0.00004 2.08943 A17 2.09662 0.00000 0.00002 -0.00005 -0.00003 2.09659 A18 2.09709 0.00001 0.00001 0.00007 0.00007 2.09716 A19 1.69594 0.00002 0.00032 0.00019 0.00050 1.69644 A20 1.91628 0.00002 0.00009 -0.00018 -0.00008 1.91620 A21 1.87828 -0.00003 -0.00031 -0.00019 -0.00049 1.87778 A22 2.05630 -0.00001 -0.00034 -0.00039 -0.00074 2.05557 A23 2.00225 -0.00002 -0.00054 -0.00027 -0.00083 2.00142 A24 1.95165 0.00000 0.00011 0.00009 0.00020 1.95186 A25 1.92890 -0.00001 0.00017 -0.00018 0.00000 1.92889 A26 1.78359 0.00000 -0.00008 0.00006 -0.00001 1.78358 A27 1.88210 0.00001 0.00031 0.00010 0.00041 1.88251 A28 1.90848 0.00002 0.00004 0.00024 0.00028 1.90875 A29 1.98378 0.00000 0.00032 0.00027 0.00059 1.98437 A30 1.93650 0.00001 -0.00024 0.00000 -0.00024 1.93626 A31 1.91362 0.00000 0.00011 -0.00016 -0.00006 1.91357 A32 1.89620 -0.00002 -0.00017 -0.00030 -0.00047 1.89574 A33 1.87508 0.00000 -0.00012 0.00004 -0.00008 1.87501 A34 1.85313 0.00001 0.00009 0.00015 0.00024 1.85337 D1 0.00012 0.00000 0.00020 -0.00008 0.00012 0.00024 D2 3.13873 0.00000 0.00005 0.00005 0.00010 3.13883 D3 -3.13934 0.00000 0.00016 -0.00007 0.00009 -3.13925 D4 -0.00073 0.00000 0.00001 0.00006 0.00007 -0.00066 D5 -0.00152 0.00000 0.00011 -0.00015 -0.00004 -0.00156 D6 -3.14034 0.00000 0.00009 -0.00023 -0.00014 -3.14048 D7 3.13794 0.00000 0.00015 -0.00016 -0.00001 3.13793 D8 -0.00088 0.00000 0.00013 -0.00024 -0.00010 -0.00098 D9 -0.00057 0.00001 -0.00033 0.00028 -0.00004 -0.00061 D10 -3.12292 0.00001 -0.00034 0.00055 0.00021 -3.12271 D11 -3.13917 0.00001 -0.00018 0.00015 -0.00003 -3.13920 D12 0.02166 0.00001 -0.00019 0.00042 0.00022 0.02188 D13 0.00239 -0.00001 0.00015 -0.00025 -0.00011 0.00229 D14 3.11493 -0.00002 -0.00028 -0.00054 -0.00082 3.11411 D15 3.12373 -0.00001 0.00016 -0.00054 -0.00038 3.12335 D16 -0.04692 -0.00002 -0.00027 -0.00082 -0.00109 -0.04801 D17 -2.75480 0.00000 -0.00224 -0.00142 -0.00366 -2.75846 D18 -0.61172 -0.00002 -0.00241 -0.00162 -0.00403 -0.61576 D19 1.42969 0.00000 -0.00238 -0.00153 -0.00392 1.42577 D20 0.40680 0.00000 -0.00225 -0.00114 -0.00340 0.40340 D21 2.54987 -0.00001 -0.00243 -0.00134 -0.00377 2.54611 D22 -1.69190 0.00001 -0.00240 -0.00125 -0.00365 -1.69555 D23 -0.00385 0.00000 0.00016 0.00003 0.00019 -0.00366 D24 3.13545 0.00000 -0.00015 0.00042 0.00027 3.13572 D25 -3.11840 0.00001 0.00055 0.00030 0.00085 -3.11755 D26 0.02090 0.00001 0.00024 0.00069 0.00093 0.02183 D27 0.22993 0.00001 0.00280 0.00250 0.00531 0.23524 D28 2.25052 0.00000 0.00242 0.00247 0.00488 2.25540 D29 -1.90223 0.00002 0.00266 0.00271 0.00537 -1.89685 D30 -2.93996 0.00000 0.00239 0.00222 0.00462 -2.93535 D31 -0.91938 -0.00001 0.00201 0.00219 0.00419 -0.91518 D32 1.21107 0.00001 0.00225 0.00243 0.00468 1.21575 D33 0.00340 0.00000 -0.00029 0.00017 -0.00011 0.00329 D34 -3.14096 0.00000 -0.00027 0.00025 -0.00002 -3.14098 D35 -3.13590 0.00000 0.00002 -0.00022 -0.00020 -3.13609 D36 0.00292 0.00000 0.00004 -0.00014 -0.00010 0.00282 D37 1.06483 -0.00001 0.00035 0.00023 0.00057 1.06540 D38 -0.88442 0.00001 0.00052 0.00040 0.00092 -0.88350 D39 -0.79943 -0.00001 0.00206 0.00125 0.00330 -0.79613 D40 -2.96449 -0.00001 0.00227 0.00128 0.00356 -2.96093 D41 1.32090 -0.00002 0.00231 0.00124 0.00355 1.32445 D42 1.18078 0.00001 0.00220 0.00108 0.00328 1.18405 D43 -0.98428 0.00001 0.00241 0.00112 0.00353 -0.98075 D44 -2.98208 0.00000 0.00246 0.00107 0.00353 -2.97856 D45 -0.84419 0.00000 -0.00258 -0.00204 -0.00462 -0.84881 D46 -2.95965 0.00001 -0.00237 -0.00205 -0.00442 -2.96407 D47 1.31314 -0.00001 -0.00250 -0.00238 -0.00488 1.30826 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.011098 0.001800 NO RMS Displacement 0.002668 0.001200 NO Predicted change in Energy=-2.008320D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884829 -1.021734 0.184675 2 6 0 1.622130 -1.390113 0.644410 3 6 0 0.532128 -0.502625 0.549360 4 6 0 0.730029 0.767795 -0.016712 5 6 0 2.007893 1.129014 -0.479528 6 6 0 3.080111 0.244464 -0.379541 7 1 0 3.718163 -1.718165 0.262217 8 1 0 1.476090 -2.377324 1.079886 9 1 0 2.162705 2.111957 -0.924082 10 1 0 4.064551 0.535567 -0.740721 11 16 0 -2.207600 -0.064260 0.376858 12 8 0 -1.570481 1.492614 0.510634 13 6 0 -0.367047 1.782017 -0.199750 14 1 0 -0.084771 2.774857 0.211533 15 1 0 -0.623770 1.888419 -1.276408 16 6 0 -0.783359 -0.955467 1.084047 17 1 0 -0.926588 -2.041405 0.915919 18 1 0 -0.810453 -0.806350 2.183245 19 8 0 -2.307595 -0.439319 -1.034785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.436734 1.408820 0.000000 4 C 2.808227 2.426828 1.404838 0.000000 5 C 2.415761 2.785328 2.428732 1.406277 0.000000 6 C 1.399904 2.417856 2.813044 2.434832 1.393585 7 H 1.088795 2.155701 3.422106 3.897017 3.403181 8 H 2.150250 1.088831 2.164953 3.413343 3.874145 9 H 3.401591 3.875162 3.415530 2.163943 1.089849 10 H 2.161779 3.404741 3.901303 3.420111 2.156443 11 S 5.185222 4.061563 2.779934 3.078454 4.464043 12 O 5.126206 4.303577 2.898869 2.468967 3.730601 13 C 4.310859 3.838208 2.566958 1.505232 2.478917 14 H 4.820099 4.521932 3.352101 2.178140 2.750564 15 H 4.786860 4.413885 3.222828 2.162268 2.852606 16 C 3.777415 2.483661 1.490457 2.543942 3.818496 17 H 4.012649 2.644591 2.151759 3.392018 4.539825 18 H 4.206636 2.937048 2.136435 3.113010 4.333483 19 O 5.365404 4.377949 3.252315 3.423559 4.625085 6 7 8 9 10 6 C 0.000000 7 H 2.161221 0.000000 8 H 3.402438 2.475877 0.000000 9 H 2.150741 4.300766 4.963967 0.000000 10 H 1.088263 2.491019 4.301126 2.477023 0.000000 11 S 5.350452 6.153309 4.406142 5.052517 6.399114 12 O 4.896763 6.191976 4.958030 4.047057 5.851104 13 C 3.778795 5.399410 4.725965 2.652011 4.635229 14 H 4.094965 5.886605 5.453008 2.603883 4.810206 15 H 4.150385 5.850402 5.306421 2.817542 4.908923 16 C 4.302130 4.639053 2.669608 4.703292 5.390287 17 H 4.791352 4.701652 2.431582 5.493610 5.856340 18 H 4.775832 5.003011 2.985572 5.197275 5.840890 19 O 5.470308 6.295031 4.748049 5.148285 6.452993 11 12 13 14 15 11 S 0.000000 12 O 1.687506 0.000000 13 C 2.669991 1.427113 0.000000 14 H 3.548848 1.985181 1.111110 0.000000 15 H 3.009113 2.060689 1.111944 1.813907 0.000000 16 C 1.822863 2.634666 3.052092 3.894178 3.699311 17 H 2.416750 3.614989 4.021985 4.939757 4.510157 18 H 2.401198 2.942874 3.546114 4.152025 4.389286 19 O 1.464036 2.581477 3.065508 4.101851 2.883056 16 17 18 19 16 C 0.000000 17 H 1.108172 0.000000 18 H 1.109597 1.773404 0.000000 19 O 2.660668 2.877343 3.568173 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958303 -0.860107 0.128765 2 6 0 -1.719097 -1.443547 -0.127042 3 6 0 -0.559207 -0.652495 -0.243938 4 6 0 -0.662693 0.741122 -0.100090 5 6 0 -1.917717 1.319827 0.159965 6 6 0 -3.059492 0.528742 0.272268 7 1 0 -3.846484 -1.483390 0.218912 8 1 0 -1.646527 -2.524573 -0.235063 9 1 0 -1.999673 2.400223 0.277427 10 1 0 -4.025360 0.988158 0.473146 11 16 0 2.201756 -0.385890 -0.059459 12 8 0 1.707375 1.098137 -0.692645 13 6 0 0.512610 1.678853 -0.171147 14 1 0 0.330811 2.516436 -0.878232 15 1 0 0.744549 2.090025 0.835610 16 6 0 0.727482 -1.342921 -0.542610 17 1 0 0.770150 -2.332944 -0.046548 18 1 0 0.801139 -1.539381 -1.632190 19 8 0 2.225350 -0.317781 1.402802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489622 0.7369095 0.6156130 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1235253296 Hartrees. Integral buffers will 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: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000176 -0.000155 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081818154E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034115 -0.000042815 0.000031761 2 6 0.000068436 -0.000013859 -0.000008955 3 6 -0.000024202 0.000033603 -0.000013483 4 6 -0.000035256 -0.000047909 0.000016313 5 6 0.000059191 0.000010616 -0.000008673 6 6 -0.000017069 0.000054476 -0.000022352 7 1 0.000006148 0.000002811 -0.000005977 8 1 -0.000011770 -0.000002418 -0.000004195 9 1 -0.000006340 -0.000001580 0.000004288 10 1 0.000003997 -0.000006456 0.000005798 11 16 0.000002535 0.000052037 -0.000028421 12 8 -0.000033641 -0.000056288 -0.000020402 13 6 0.000006035 0.000040509 -0.000007265 14 1 -0.000000195 -0.000015705 0.000001866 15 1 -0.000000640 -0.000014302 0.000008500 16 6 0.000017991 -0.000014854 0.000026129 17 1 -0.000010091 0.000005461 -0.000005151 18 1 0.000005076 0.000006425 -0.000007298 19 8 0.000003908 0.000010249 0.000037518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068436 RMS 0.000025144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058947 RMS 0.000012016 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.34D-07 DEPred=-2.01D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.93D-02 DXMaxT set to 6.94D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00289 0.01154 0.01611 0.01776 Eigenvalues --- 0.01984 0.02079 0.02118 0.02123 0.02132 Eigenvalues --- 0.02471 0.04342 0.05187 0.05998 0.06587 Eigenvalues --- 0.07003 0.10131 0.10955 0.11475 0.12005 Eigenvalues --- 0.12773 0.15899 0.16001 0.16003 0.16038 Eigenvalues --- 0.19644 0.21287 0.22000 0.22181 0.22660 Eigenvalues --- 0.23290 0.24598 0.29287 0.32232 0.32671 Eigenvalues --- 0.32820 0.33216 0.34147 0.34872 0.34931 Eigenvalues --- 0.34998 0.35047 0.37132 0.38262 0.41608 Eigenvalues --- 0.43072 0.43869 0.45857 0.46313 0.59723 Eigenvalues --- 0.90835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.03982908D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32246 -0.26295 -0.17840 0.13367 -0.01477 Iteration 1 RMS(Cart)= 0.00037385 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00002 -0.00010 -0.00001 -0.00011 2.63297 R2 2.64544 0.00004 0.00001 0.00012 0.00013 2.64557 R3 2.05752 0.00000 -0.00001 0.00002 0.00001 2.05753 R4 2.66228 0.00004 0.00000 0.00013 0.00013 2.66242 R5 2.05759 0.00000 -0.00001 0.00002 0.00001 2.05760 R6 2.65476 -0.00002 -0.00011 -0.00002 -0.00012 2.65464 R7 2.81656 0.00001 -0.00009 0.00002 -0.00007 2.81648 R8 2.65748 0.00004 0.00003 0.00012 0.00015 2.65763 R9 2.84448 0.00001 0.00003 0.00004 0.00007 2.84455 R10 2.63349 -0.00002 -0.00009 0.00000 -0.00009 2.63340 R11 2.05952 0.00000 -0.00001 0.00000 -0.00001 2.05950 R12 2.05652 0.00000 -0.00001 0.00001 0.00000 2.05652 R13 3.18892 -0.00006 -0.00013 -0.00023 -0.00036 3.18856 R14 3.44471 0.00002 0.00011 0.00009 0.00020 3.44491 R15 2.76663 -0.00004 -0.00004 -0.00003 -0.00007 2.76656 R16 2.69685 0.00000 0.00007 0.00001 0.00008 2.69694 R17 2.09969 -0.00001 0.00001 -0.00005 -0.00004 2.09965 R18 2.10127 -0.00001 -0.00005 -0.00001 -0.00006 2.10121 R19 2.09414 0.00000 -0.00001 -0.00001 -0.00002 2.09412 R20 2.09683 -0.00001 -0.00001 -0.00004 -0.00005 2.09679 A1 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A2 2.09554 0.00001 0.00001 0.00006 0.00007 2.09562 A3 2.09495 -0.00001 -0.00002 -0.00006 -0.00008 2.09487 A4 2.10870 0.00000 0.00001 0.00000 0.00000 2.10870 A5 2.08658 0.00001 0.00004 0.00007 0.00011 2.08668 A6 2.08791 -0.00001 -0.00005 -0.00007 -0.00011 2.08779 A7 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A8 2.05700 0.00001 0.00000 0.00002 0.00001 2.05701 A9 2.14557 -0.00001 0.00002 -0.00003 0.00000 2.14557 A10 2.08622 0.00001 0.00003 0.00001 0.00003 2.08625 A11 2.15994 0.00000 0.00008 0.00003 0.00012 2.16007 A12 2.03666 -0.00001 -0.00011 -0.00003 -0.00016 2.03650 A13 2.10888 -0.00001 -0.00002 -0.00001 -0.00003 2.10884 A14 2.08862 0.00000 -0.00001 -0.00004 -0.00005 2.08857 A15 2.08569 0.00001 0.00003 0.00005 0.00008 2.08577 A16 2.08943 0.00000 -0.00001 0.00001 0.00000 2.08943 A17 2.09659 -0.00001 -0.00002 -0.00007 -0.00009 2.09650 A18 2.09716 0.00001 0.00002 0.00006 0.00008 2.09725 A19 1.69644 0.00000 0.00011 0.00014 0.00026 1.69670 A20 1.91620 0.00000 0.00010 0.00006 0.00016 1.91635 A21 1.87778 -0.00001 -0.00014 -0.00005 -0.00019 1.87760 A22 2.05557 0.00001 0.00004 0.00025 0.00029 2.05586 A23 2.00142 0.00000 -0.00010 0.00012 0.00003 2.00145 A24 1.95186 0.00000 -0.00002 -0.00004 -0.00005 1.95180 A25 1.92889 -0.00001 -0.00002 -0.00002 -0.00004 1.92885 A26 1.78358 0.00000 0.00002 -0.00005 -0.00003 1.78354 A27 1.88251 0.00000 -0.00002 -0.00009 -0.00012 1.88240 A28 1.90875 0.00001 0.00015 0.00008 0.00023 1.90898 A29 1.98437 0.00000 -0.00005 0.00002 -0.00001 1.98436 A30 1.93626 0.00001 0.00003 0.00004 0.00007 1.93632 A31 1.91357 -0.00001 0.00003 -0.00004 -0.00001 1.91356 A32 1.89574 -0.00001 -0.00009 -0.00011 -0.00020 1.89553 A33 1.87501 0.00000 -0.00003 0.00004 0.00001 1.87502 A34 1.85337 0.00000 0.00012 0.00004 0.00016 1.85353 D1 0.00024 0.00000 0.00002 0.00003 0.00005 0.00029 D2 3.13883 0.00000 0.00002 -0.00005 -0.00002 3.13880 D3 -3.13925 0.00000 -0.00001 0.00006 0.00005 -3.13920 D4 -0.00066 0.00000 0.00000 -0.00002 -0.00002 -0.00069 D5 -0.00156 0.00000 -0.00009 -0.00006 -0.00014 -0.00171 D6 -3.14048 0.00000 -0.00008 -0.00007 -0.00015 -3.14063 D7 3.13793 0.00000 -0.00006 -0.00009 -0.00015 3.13778 D8 -0.00098 0.00000 -0.00005 -0.00010 -0.00016 -0.00114 D9 -0.00061 0.00001 0.00010 0.00011 0.00021 -0.00040 D10 -3.12271 0.00001 0.00012 0.00026 0.00037 -3.12234 D11 -3.13920 0.00001 0.00010 0.00019 0.00028 -3.13891 D12 0.02188 0.00001 0.00011 0.00034 0.00045 0.02233 D13 0.00229 -0.00001 -0.00015 -0.00022 -0.00037 0.00191 D14 3.11411 -0.00001 -0.00041 0.00000 -0.00041 3.11370 D15 3.12335 -0.00001 -0.00017 -0.00038 -0.00055 3.12280 D16 -0.04801 -0.00001 -0.00042 -0.00016 -0.00058 -0.04860 D17 -2.75846 0.00000 0.00005 0.00003 0.00008 -2.75838 D18 -0.61576 -0.00001 -0.00008 -0.00006 -0.00014 -0.61590 D19 1.42577 0.00000 0.00010 -0.00001 0.00009 1.42586 D20 0.40340 0.00000 0.00006 0.00019 0.00025 0.40366 D21 2.54611 0.00000 -0.00007 0.00010 0.00003 2.54613 D22 -1.69555 0.00000 0.00011 0.00015 0.00026 -1.69529 D23 -0.00366 0.00000 0.00009 0.00020 0.00029 -0.00337 D24 3.13572 0.00000 0.00015 0.00006 0.00021 3.13593 D25 -3.11755 0.00000 0.00032 0.00000 0.00031 -3.11724 D26 0.02183 0.00000 0.00038 -0.00015 0.00024 0.02207 D27 0.23524 0.00000 0.00037 -0.00031 0.00007 0.23530 D28 2.25540 0.00000 0.00032 -0.00032 0.00001 2.25541 D29 -1.89685 0.00000 0.00049 -0.00026 0.00023 -1.89662 D30 -2.93535 0.00000 0.00013 -0.00009 0.00004 -2.93531 D31 -0.91518 0.00000 0.00008 -0.00011 -0.00003 -0.91521 D32 1.21575 0.00001 0.00025 -0.00005 0.00020 1.21595 D33 0.00329 0.00000 0.00003 -0.00006 -0.00003 0.00327 D34 -3.14098 0.00000 0.00003 -0.00004 -0.00002 -3.14100 D35 -3.13609 0.00000 -0.00003 0.00008 0.00005 -3.13604 D36 0.00282 0.00000 -0.00003 0.00010 0.00006 0.00288 D37 1.06540 -0.00001 -0.00018 -0.00054 -0.00071 1.06468 D38 -0.88350 -0.00001 -0.00010 -0.00057 -0.00066 -0.88417 D39 -0.79613 0.00000 0.00018 0.00011 0.00029 -0.79584 D40 -2.96093 0.00000 0.00024 0.00012 0.00037 -2.96057 D41 1.32445 0.00000 0.00017 0.00011 0.00027 1.32472 D42 1.18405 0.00000 0.00029 0.00022 0.00051 1.18456 D43 -0.98075 0.00000 0.00036 0.00023 0.00059 -0.98016 D44 -2.97856 0.00000 0.00028 0.00021 0.00050 -2.97806 D45 -0.84881 0.00001 -0.00004 0.00063 0.00059 -0.84822 D46 -2.96407 0.00001 0.00002 0.00065 0.00066 -2.96340 D47 1.30826 0.00000 -0.00015 0.00062 0.00047 1.30873 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001283 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-5.791668D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,16) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,13) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6875 -DE/DX = -0.0001 ! ! R14 R(11,16) 1.8229 -DE/DX = 0.0 ! ! R15 R(11,19) 1.464 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4271 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1111 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1119 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1082 -DE/DX = 0.0 ! ! R20 R(16,18) 1.1096 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9025 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0657 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0317 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5521 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6282 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2007 -DE/DX = 0.0 ! ! A8 A(2,3,16) 117.8573 -DE/DX = 0.0 ! ! A9 A(4,3,16) 122.932 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5317 -DE/DX = 0.0 ! ! A11 A(3,4,13) 123.7557 -DE/DX = 0.0 ! ! A12 A(5,4,13) 116.692 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8297 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.669 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5012 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7157 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.1256 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1586 -DE/DX = 0.0 ! ! A19 A(12,11,16) 97.1989 -DE/DX = 0.0 ! ! A20 A(12,11,19) 109.7901 -DE/DX = 0.0 ! ! A21 A(16,11,19) 107.5891 -DE/DX = 0.0 ! ! A22 A(11,12,13) 117.7753 -DE/DX = 0.0 ! ! A23 A(4,13,12) 114.6729 -DE/DX = 0.0 ! ! A24 A(4,13,14) 111.8331 -DE/DX = 0.0 ! ! A25 A(4,13,15) 110.5174 -DE/DX = 0.0 ! ! A26 A(12,13,14) 102.1914 -DE/DX = 0.0 ! ! A27 A(12,13,15) 107.8602 -DE/DX = 0.0 ! ! A28 A(14,13,15) 109.3634 -DE/DX = 0.0 ! ! A29 A(3,16,11) 113.6958 -DE/DX = 0.0 ! ! A30 A(3,16,17) 110.9394 -DE/DX = 0.0 ! ! A31 A(3,16,18) 109.6394 -DE/DX = 0.0 ! ! A32 A(11,16,17) 108.6177 -DE/DX = 0.0 ! ! A33 A(11,16,18) 107.4299 -DE/DX = 0.0 ! ! A34 A(17,16,18) 106.1904 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0136 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.8415 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.866 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0381 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0895 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.936 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7902 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0564 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0349 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) -178.9183 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.8627 -DE/DX = 0.0 ! ! D12 D(8,2,3,16) 1.2539 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.131 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 178.4253 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 178.9548 -DE/DX = 0.0 ! ! D16 D(16,3,4,13) -2.751 -DE/DX = 0.0 ! ! D17 D(2,3,16,11) -158.0481 -DE/DX = 0.0 ! ! D18 D(2,3,16,17) -35.2802 -DE/DX = 0.0 ! ! D19 D(2,3,16,18) 81.6908 -DE/DX = 0.0 ! ! D20 D(4,3,16,11) 23.1132 -DE/DX = 0.0 ! ! D21 D(4,3,16,17) 145.8811 -DE/DX = 0.0 ! ! D22 D(4,3,16,18) -97.1479 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2097 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.6636 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) -178.6225 -DE/DX = 0.0 ! ! D26 D(13,4,5,9) 1.2509 -DE/DX = 0.0 ! ! D27 D(3,4,13,12) 13.478 -DE/DX = 0.0 ! ! D28 D(3,4,13,14) 129.2249 -DE/DX = 0.0 ! ! D29 D(3,4,13,15) -108.6816 -DE/DX = 0.0 ! ! D30 D(5,4,13,12) -168.1831 -DE/DX = 0.0 ! ! D31 D(5,4,13,14) -52.4362 -DE/DX = 0.0 ! ! D32 D(5,4,13,15) 69.6573 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1886 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9649 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.685 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1615 -DE/DX = 0.0 ! ! D37 D(16,11,12,13) 61.0427 -DE/DX = 0.0 ! ! D38 D(19,11,12,13) -50.621 -DE/DX = 0.0 ! ! D39 D(12,11,16,3) -45.6147 -DE/DX = 0.0 ! ! D40 D(12,11,16,17) -169.6488 -DE/DX = 0.0 ! ! D41 D(12,11,16,18) 75.8852 -DE/DX = 0.0 ! ! D42 D(19,11,16,3) 67.8413 -DE/DX = 0.0 ! ! D43 D(19,11,16,17) -56.1929 -DE/DX = 0.0 ! ! D44 D(19,11,16,18) -170.6588 -DE/DX = 0.0 ! ! D45 D(11,12,13,4) -48.6331 -DE/DX = 0.0 ! ! D46 D(11,12,13,14) -169.8285 -DE/DX = 0.0 ! ! D47 D(11,12,13,15) 74.9575 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884829 -1.021734 0.184675 2 6 0 1.622130 -1.390113 0.644410 3 6 0 0.532128 -0.502625 0.549360 4 6 0 0.730029 0.767795 -0.016712 5 6 0 2.007893 1.129014 -0.479528 6 6 0 3.080111 0.244464 -0.379541 7 1 0 3.718163 -1.718165 0.262217 8 1 0 1.476090 -2.377324 1.079886 9 1 0 2.162705 2.111957 -0.924082 10 1 0 4.064551 0.535567 -0.740721 11 16 0 -2.207600 -0.064260 0.376858 12 8 0 -1.570481 1.492614 0.510634 13 6 0 -0.367047 1.782017 -0.199750 14 1 0 -0.084771 2.774857 0.211533 15 1 0 -0.623770 1.888419 -1.276408 16 6 0 -0.783359 -0.955467 1.084047 17 1 0 -0.926588 -2.041405 0.915919 18 1 0 -0.810453 -0.806350 2.183245 19 8 0 -2.307595 -0.439319 -1.034785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.436734 1.408820 0.000000 4 C 2.808227 2.426828 1.404838 0.000000 5 C 2.415761 2.785328 2.428732 1.406277 0.000000 6 C 1.399904 2.417856 2.813044 2.434832 1.393585 7 H 1.088795 2.155701 3.422106 3.897017 3.403181 8 H 2.150250 1.088831 2.164953 3.413343 3.874145 9 H 3.401591 3.875162 3.415530 2.163943 1.089849 10 H 2.161779 3.404741 3.901303 3.420111 2.156443 11 S 5.185222 4.061563 2.779934 3.078454 4.464043 12 O 5.126206 4.303577 2.898869 2.468967 3.730601 13 C 4.310859 3.838208 2.566958 1.505232 2.478917 14 H 4.820099 4.521932 3.352101 2.178140 2.750564 15 H 4.786860 4.413885 3.222828 2.162268 2.852606 16 C 3.777415 2.483661 1.490457 2.543942 3.818496 17 H 4.012649 2.644591 2.151759 3.392018 4.539825 18 H 4.206636 2.937048 2.136435 3.113010 4.333483 19 O 5.365404 4.377949 3.252315 3.423559 4.625085 6 7 8 9 10 6 C 0.000000 7 H 2.161221 0.000000 8 H 3.402438 2.475877 0.000000 9 H 2.150741 4.300766 4.963967 0.000000 10 H 1.088263 2.491019 4.301126 2.477023 0.000000 11 S 5.350452 6.153309 4.406142 5.052517 6.399114 12 O 4.896763 6.191976 4.958030 4.047057 5.851104 13 C 3.778795 5.399410 4.725965 2.652011 4.635229 14 H 4.094965 5.886605 5.453008 2.603883 4.810206 15 H 4.150385 5.850402 5.306421 2.817542 4.908923 16 C 4.302130 4.639053 2.669608 4.703292 5.390287 17 H 4.791352 4.701652 2.431582 5.493610 5.856340 18 H 4.775832 5.003011 2.985572 5.197275 5.840890 19 O 5.470308 6.295031 4.748049 5.148285 6.452993 11 12 13 14 15 11 S 0.000000 12 O 1.687506 0.000000 13 C 2.669991 1.427113 0.000000 14 H 3.548848 1.985181 1.111110 0.000000 15 H 3.009113 2.060689 1.111944 1.813907 0.000000 16 C 1.822863 2.634666 3.052092 3.894178 3.699311 17 H 2.416750 3.614989 4.021985 4.939757 4.510157 18 H 2.401198 2.942874 3.546114 4.152025 4.389286 19 O 1.464036 2.581477 3.065508 4.101851 2.883056 16 17 18 19 16 C 0.000000 17 H 1.108172 0.000000 18 H 1.109597 1.773404 0.000000 19 O 2.660668 2.877343 3.568173 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958303 -0.860107 0.128765 2 6 0 -1.719097 -1.443547 -0.127042 3 6 0 -0.559207 -0.652495 -0.243938 4 6 0 -0.662693 0.741122 -0.100090 5 6 0 -1.917717 1.319827 0.159965 6 6 0 -3.059492 0.528742 0.272268 7 1 0 -3.846484 -1.483390 0.218912 8 1 0 -1.646527 -2.524573 -0.235063 9 1 0 -1.999673 2.400223 0.277427 10 1 0 -4.025360 0.988158 0.473146 11 16 0 2.201756 -0.385890 -0.059459 12 8 0 1.707375 1.098137 -0.692645 13 6 0 0.512610 1.678853 -0.171147 14 1 0 0.330811 2.516436 -0.878232 15 1 0 0.744549 2.090025 0.835610 16 6 0 0.727482 -1.342921 -0.542610 17 1 0 0.770150 -2.332944 -0.046548 18 1 0 0.801139 -1.539381 -1.632190 19 8 0 2.225350 -0.317781 1.402802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489622 0.7369095 0.6156130 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 1 1 C 1S 0.02551 0.32918 -0.16872 -0.08305 0.39497 2 1PX 0.01645 0.10608 -0.03763 0.05664 0.02482 3 1PY 0.00578 0.07176 -0.02725 -0.10690 0.01219 4 1PZ -0.00192 -0.01117 0.00358 -0.01930 -0.00330 5 2 C 1S 0.05639 0.33993 -0.14653 0.22394 0.23061 6 1PX 0.02785 -0.00073 0.02544 0.14499 -0.14621 7 1PY 0.02136 0.12818 -0.03648 -0.00817 0.01163 8 1PZ -0.00119 0.01069 -0.00839 -0.02594 0.02451 9 3 C 1S 0.15953 0.36005 -0.04323 0.37756 -0.14114 10 1PX 0.05298 -0.10720 0.06751 0.08009 -0.09554 11 1PY 0.01736 0.05702 0.05010 -0.14395 -0.13095 12 1PZ 0.00123 0.01812 -0.01156 -0.03324 0.00311 13 4 C 1S 0.13481 0.37695 0.08397 -0.08717 -0.40046 14 1PX 0.04686 -0.08878 0.12519 0.08307 -0.03689 15 1PY -0.02767 -0.06022 0.06364 -0.18454 -0.07267 16 1PZ -0.00421 0.00775 -0.01766 -0.03345 -0.00509 17 5 C 1S 0.04281 0.35052 -0.06841 -0.31485 -0.17528 18 1PX 0.02223 0.02263 0.05806 0.03069 -0.18253 19 1PY -0.01753 -0.12443 0.04705 0.02036 -0.03974 20 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02526 21 6 C 1S 0.02334 0.33004 -0.15135 -0.27939 0.21819 22 1PX 0.01520 0.11703 -0.02936 -0.05482 -0.04731 23 1PY -0.00478 -0.05083 0.03496 -0.03727 -0.14182 24 1PZ -0.00272 -0.02395 0.00790 0.00546 -0.00564 25 7 H 1S 0.00508 0.09405 -0.05571 -0.03071 0.16654 26 8 H 1S 0.01986 0.09968 -0.04913 0.11596 0.09272 27 9 H 1S 0.01293 0.10546 -0.00930 -0.13634 -0.09347 28 10 H 1S 0.00438 0.09410 -0.04932 -0.11146 0.08984 29 11 S 1S 0.57487 -0.13890 -0.09924 0.05088 0.06378 30 1PX -0.13583 -0.02081 -0.06350 -0.10849 0.00647 31 1PY 0.07385 -0.00687 0.12788 -0.07549 0.11851 32 1PZ 0.20560 -0.10459 -0.20841 -0.14421 -0.06388 33 1D 0 0.05185 -0.02763 -0.05176 -0.03489 -0.00939 34 1D+1 0.01471 -0.00182 0.00188 0.00671 0.00254 35 1D-1 -0.00289 0.00008 -0.01012 -0.00021 -0.01586 36 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 37 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 38 12 O 1S 0.31766 0.03096 0.63193 -0.07068 0.41990 39 1PX -0.04864 -0.05266 -0.17323 0.04220 0.06523 40 1PY -0.10230 0.02504 0.02525 -0.06977 -0.07048 41 1PZ 0.11100 -0.00211 0.09472 -0.03231 0.02653 42 13 C 1S 0.15987 0.14883 0.36716 -0.17336 -0.25600 43 1PX 0.05354 -0.05724 0.13867 0.00998 0.20527 44 1PY -0.07907 -0.04144 -0.08331 -0.02403 -0.00153 45 1PZ -0.00716 -0.00310 -0.06332 -0.00163 -0.04575 46 14 H 1S 0.04355 0.05946 0.13822 -0.08629 -0.11706 47 15 H 1S 0.06375 0.05316 0.13148 -0.08095 -0.11097 48 16 C 1S 0.22078 0.08677 -0.01501 0.45342 -0.10455 49 1PX 0.04335 -0.08734 -0.00321 -0.09112 0.03329 50 1PY 0.07363 0.02217 0.02647 0.01804 -0.02466 51 1PZ 0.04478 -0.00093 -0.02279 0.00229 -0.01043 52 17 H 1S 0.08061 0.03206 -0.02511 0.19626 -0.03724 53 18 H 1S 0.07418 0.03833 0.00241 0.19831 -0.03804 54 19 O 1S 0.47689 -0.21005 -0.35818 -0.24806 -0.06448 55 1PX -0.03154 -0.00182 -0.00813 -0.01972 0.00556 56 1PY -0.00286 0.00502 0.03233 -0.01370 0.02037 57 1PZ -0.27573 0.09663 0.13304 0.05800 0.00455 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 1 1 C 1S 0.15406 0.27756 0.24142 -0.07822 0.20996 2 1PX 0.10784 -0.12862 -0.00812 0.17035 -0.08509 3 1PY -0.17456 0.04804 -0.11570 -0.22940 -0.11941 4 1PZ -0.03359 0.02523 -0.00836 -0.04837 -0.00198 5 2 C 1S 0.35181 -0.09059 -0.01114 0.33025 -0.15383 6 1PX -0.04389 -0.14616 -0.23183 -0.05533 -0.21922 7 1PY 0.00385 -0.06532 0.01943 -0.17906 -0.00438 8 1PZ 0.00774 0.01799 0.04304 -0.00653 0.02356 9 3 C 1S 0.09536 -0.20256 -0.15153 -0.24705 -0.13560 10 1PX -0.15681 0.17943 -0.01739 -0.10863 0.12457 11 1PY -0.02398 -0.10225 0.20926 -0.26023 0.11072 12 1PZ 0.02589 -0.03970 0.03569 -0.00276 -0.04632 13 4 C 1S 0.03942 -0.16115 0.23355 -0.15098 0.17310 14 1PX 0.12418 0.18620 0.04455 -0.16048 -0.14667 15 1PY -0.01209 0.16723 0.06144 0.30389 0.07642 16 1PZ -0.02032 -0.01275 0.01566 0.05687 -0.00947 17 5 C 1S -0.30928 -0.14329 -0.11099 0.32576 0.10953 18 1PX 0.13419 -0.09428 0.22512 0.03828 0.24277 19 1PY 0.01744 0.04459 -0.01659 0.17713 0.00780 20 1PZ -0.01981 0.02017 -0.03310 0.01075 -0.05331 21 6 C 1S -0.30406 0.20383 -0.20000 -0.18958 -0.19935 22 1PX -0.04539 -0.12800 -0.01357 0.14635 0.07433 23 1PY -0.14217 -0.12150 -0.18577 0.18239 -0.14813 24 1PZ -0.00553 0.00973 -0.01328 -0.00666 -0.03112 25 7 H 1S 0.07435 0.17063 0.14995 -0.04160 0.18233 26 8 H 1S 0.15437 -0.00732 -0.02919 0.25347 -0.07620 27 9 H 1S -0.13635 -0.03103 -0.07235 0.25041 0.03917 28 10 H 1S -0.14873 0.12883 -0.12968 -0.11676 -0.17512 29 11 S 1S -0.23119 0.01717 0.36665 0.12661 -0.27000 30 1PX 0.10946 -0.07918 -0.05871 0.00423 -0.01589 31 1PY 0.01026 -0.18419 0.05591 -0.02318 -0.07843 32 1PZ 0.17816 -0.00168 -0.13376 -0.03988 -0.01459 33 1D 0 0.03622 -0.00863 -0.02629 -0.00559 0.00675 34 1D+1 -0.01156 0.00260 0.00681 0.00199 0.00783 35 1D-1 0.01088 0.02524 -0.01425 -0.00083 -0.00016 36 1D+2 0.00787 0.02103 -0.01237 -0.00873 0.00272 37 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01476 38 12 O 1S -0.05572 -0.26187 -0.17245 0.02043 0.22709 39 1PX -0.13402 -0.17673 0.12975 0.05777 0.00483 40 1PY 0.18873 0.14534 -0.27954 -0.01298 0.07393 41 1PZ 0.02177 0.01943 0.03768 0.00463 -0.16501 42 13 C 1S 0.26708 0.36173 0.00264 0.05393 -0.19461 43 1PX 0.02459 -0.00780 -0.20653 -0.02025 -0.03711 44 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 45 1PZ -0.01281 0.00916 0.09366 0.02363 -0.12235 46 14 H 1S 0.12787 0.19485 -0.03883 0.07557 -0.08692 47 15 H 1S 0.11726 0.17865 0.01137 0.06188 -0.18265 48 16 C 1S -0.26771 0.31417 -0.13782 0.06765 0.23355 49 1PX -0.10374 0.08410 0.19905 0.10284 0.03271 50 1PY -0.01928 -0.06455 0.11170 -0.13229 -0.14150 51 1PZ 0.02039 -0.02000 0.01178 -0.01810 -0.11055 52 17 H 1S -0.10376 0.16849 -0.11298 0.09992 0.15518 53 18 H 1S -0.13197 0.16029 -0.07217 0.05891 0.19157 54 19 O 1S 0.29075 -0.06052 -0.34088 -0.09744 0.30247 55 1PX 0.02055 -0.02327 -0.01835 0.00439 0.00856 56 1PY 0.00573 -0.03949 0.01432 -0.01011 -0.03442 57 1PZ -0.00463 0.00244 -0.09487 -0.03717 0.17969 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.03274 0.00303 0.07371 -0.14177 -0.09294 2 1PX 0.24331 0.02479 0.11994 0.30295 -0.07631 3 1PY 0.12545 0.26013 -0.12059 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1PY 0.99291 24 1PZ 1.01526 25 7 H 1S 0.85441 26 8 H 1S 0.84793 27 9 H 1S 0.85236 28 10 H 1S 0.85082 29 11 S 1S 1.83092 30 1PX 1.04360 31 1PY 0.76800 32 1PZ 0.78725 33 1D 0 0.08237 34 1D+1 0.10890 35 1D-1 0.10134 36 1D+2 0.02243 37 1D-2 0.03931 38 12 O 1S 1.86818 39 1PX 1.47907 40 1PY 1.52062 41 1PZ 1.70435 42 13 C 1S 1.09745 43 1PX 0.82956 44 1PY 0.99120 45 1PZ 1.10127 46 14 H 1S 0.84476 47 15 H 1S 0.85289 48 16 C 1S 1.13369 49 1PX 1.11261 50 1PY 1.16915 51 1PZ 1.19152 52 17 H 1S 0.80710 53 18 H 1S 0.80515 54 19 O 1S 1.88527 55 1PX 1.77376 56 1PY 1.70570 57 1PZ 1.32687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201292 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092751 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158013 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847935 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852356 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850818 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.784116 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572229 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.019481 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844764 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852888 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.807095 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805153 19 O 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.691596 Mulliken charges: 1 1 C -0.119033 2 C -0.201292 3 C 0.103073 4 C -0.092751 5 C -0.142168 6 C -0.158013 7 H 0.145595 8 H 0.152065 9 H 0.147644 10 H 0.149182 11 S 1.215884 12 O -0.572229 13 C -0.019481 14 H 0.155236 15 H 0.147112 16 C -0.606978 17 H 0.192905 18 H 0.194847 19 O -0.691596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049227 3 C 0.103073 4 C -0.092751 5 C 0.005476 6 C -0.008831 11 S 1.215884 12 O -0.572229 13 C 0.282867 16 C -0.219227 19 O -0.691596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4425 Y= -0.9276 Z= -2.6641 Tot= 3.1684 N-N= 3.431235253296D+02 E-N=-6.145780722593D+02 KE=-3.440770576302D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938734 2 O -1.103578 -1.089002 3 O -1.065811 -0.917317 4 O -1.003197 -0.996264 5 O -0.980780 -0.942757 6 O -0.920396 -0.884438 7 O -0.861071 -0.837724 8 O -0.810156 -0.726946 9 O -0.785169 -0.775381 10 O -0.706047 -0.673639 11 O -0.649436 -0.581850 12 O -0.616401 -0.549610 13 O -0.590191 -0.545387 14 O -0.587718 -0.554728 15 O -0.572346 -0.572009 16 O -0.545467 -0.494896 17 O -0.535346 -0.463342 18 O -0.526527 -0.505352 19 O -0.515158 -0.451702 20 O -0.487796 -0.437057 21 O -0.474578 -0.430443 22 O -0.468024 -0.415082 23 O -0.450906 -0.407457 24 O -0.445708 -0.378491 25 O -0.409661 -0.292053 26 O -0.396658 -0.290021 27 O -0.359013 -0.392935 28 O -0.348011 -0.387058 29 O -0.328907 -0.272180 30 V 0.004053 -0.286048 31 V 0.005501 -0.279955 32 V 0.010261 -0.112220 33 V 0.026745 -0.144369 34 V 0.049448 -0.127089 35 V 0.090081 -0.244026 36 V 0.111623 -0.130466 37 V 0.123307 -0.211515 38 V 0.137213 -0.203393 39 V 0.161653 -0.226205 40 V 0.170560 -0.208457 41 V 0.174441 -0.172413 42 V 0.178261 -0.223527 43 V 0.180069 -0.225848 44 V 0.185533 -0.201706 45 V 0.192955 -0.249391 46 V 0.200424 -0.249353 47 V 0.202210 -0.236704 48 V 0.206749 -0.196383 49 V 0.209258 -0.238109 50 V 0.210838 -0.180776 51 V 0.216917 -0.144851 52 V 0.220325 -0.229986 53 V 0.222541 -0.228576 54 V 0.226302 -0.190802 55 V 0.228709 -0.123001 56 V 0.233950 -0.106311 57 V 0.266725 -0.032246 Total kinetic energy from orbitals=-3.440770576302D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|ST4215|19-Oct-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,2.884829413,-1.0217341582,0.1846 748787|C,1.6221295763,-1.3901130111,0.644410322|C,0.5321283288,-0.5026 246134,0.5493603323|C,0.7300290096,0.7677953418,-0.0167115578|C,2.0078 929163,1.1290144753,-0.4795278915|C,3.0801108325,0.2444638132,-0.37954 13092|H,3.7181632981,-1.7181646158,0.2622166764|H,1.4760900447,-2.3773 243344,1.0798861611|H,2.1627048304,2.1119565557,-0.9240823055|H,4.0645 514771,0.5355673885,-0.7407213956|S,-2.2075998568,-0.0642601801,0.3768 575039|O,-1.5704805008,1.4926143653,0.5106341165|C,-0.3670469341,1.782 0171193,-0.1997504393|H,-0.0847708697,2.7748573469,0.211532512|H,-0.62 37700404,1.8884194589,-1.2764076357|C,-0.7833585935,-0.9554665197,1.08 40471643|H,-0.9265883697,-2.0414050581,0.9159187704|H,-0.8104529963,-0 .806350455,2.1832450168|O,-2.3075945657,-0.4393189191,-1.0347849196||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=4.123e-009|RMSF=2 .514e-005|Dipole=0.5965848,-0.0793178,1.0916167|PG=C01 [X(C8H8O2S1)]|| @ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 21:53:56 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.884829413,-1.0217341582,0.1846748787 C,0,1.6221295763,-1.3901130111,0.644410322 C,0,0.5321283288,-0.5026246134,0.5493603323 C,0,0.7300290096,0.7677953418,-0.0167115578 C,0,2.0078929163,1.1290144753,-0.4795278915 C,0,3.0801108325,0.2444638132,-0.3795413092 H,0,3.7181632981,-1.7181646158,0.2622166764 H,0,1.4760900447,-2.3773243344,1.0798861611 H,0,2.1627048304,2.1119565557,-0.9240823055 H,0,4.0645514771,0.5355673885,-0.7407213956 S,0,-2.2075998568,-0.0642601801,0.3768575039 O,0,-1.5704805008,1.4926143653,0.5106341165 C,0,-0.3670469341,1.7820171193,-0.1997504393 H,0,-0.0847708697,2.7748573469,0.211532512 H,0,-0.6237700404,1.8884194589,-1.2764076357 C,0,-0.7833585935,-0.9554665197,1.0840471643 H,0,-0.9265883697,-2.0414050581,0.9159187704 H,0,-0.8104529963,-0.806350455,2.1832450168 O,0,-2.3075945657,-0.4393189191,-1.0347849196 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6875 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(11,19) 1.464 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4271 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1111 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1082 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.1096 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9025 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0657 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0317 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.5521 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6282 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2007 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 117.8573 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 122.932 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5317 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 123.7557 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 116.692 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8297 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.669 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5012 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7157 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.1256 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1586 calculate D2E/DX2 analytically ! ! A19 A(12,11,16) 97.1989 calculate D2E/DX2 analytically ! ! A20 A(12,11,19) 109.7901 calculate D2E/DX2 analytically ! ! A21 A(16,11,19) 107.5891 calculate D2E/DX2 analytically ! ! A22 A(11,12,13) 117.7753 calculate D2E/DX2 analytically ! ! A23 A(4,13,12) 114.6729 calculate D2E/DX2 analytically ! ! A24 A(4,13,14) 111.8331 calculate D2E/DX2 analytically ! ! A25 A(4,13,15) 110.5174 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 102.1914 calculate D2E/DX2 analytically ! ! A27 A(12,13,15) 107.8602 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 109.3634 calculate D2E/DX2 analytically ! ! A29 A(3,16,11) 113.6958 calculate D2E/DX2 analytically ! ! A30 A(3,16,17) 110.9394 calculate D2E/DX2 analytically ! ! A31 A(3,16,18) 109.6394 calculate D2E/DX2 analytically ! ! A32 A(11,16,17) 108.6177 calculate D2E/DX2 analytically ! ! A33 A(11,16,18) 107.4299 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 106.1904 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0136 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.8415 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.866 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0381 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0895 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.936 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7902 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0564 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0349 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,16) -178.9183 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.8627 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,16) 1.2539 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.131 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 178.4253 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) 178.9548 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,13) -2.751 calculate D2E/DX2 analytically ! ! D17 D(2,3,16,11) -158.0481 calculate D2E/DX2 analytically ! ! D18 D(2,3,16,17) -35.2802 calculate D2E/DX2 analytically ! ! D19 D(2,3,16,18) 81.6908 calculate D2E/DX2 analytically ! ! D20 D(4,3,16,11) 23.1132 calculate D2E/DX2 analytically ! ! D21 D(4,3,16,17) 145.8811 calculate D2E/DX2 analytically ! ! D22 D(4,3,16,18) -97.1479 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.2097 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.6636 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) -178.6225 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,9) 1.2509 calculate D2E/DX2 analytically ! ! D27 D(3,4,13,12) 13.478 calculate D2E/DX2 analytically ! ! D28 D(3,4,13,14) 129.2249 calculate D2E/DX2 analytically ! ! D29 D(3,4,13,15) -108.6816 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,12) -168.1831 calculate D2E/DX2 analytically ! ! D31 D(5,4,13,14) -52.4362 calculate D2E/DX2 analytically ! ! D32 D(5,4,13,15) 69.6573 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1886 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9649 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.685 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1615 calculate D2E/DX2 analytically ! ! D37 D(16,11,12,13) 61.0427 calculate D2E/DX2 analytically ! ! D38 D(19,11,12,13) -50.621 calculate D2E/DX2 analytically ! ! D39 D(12,11,16,3) -45.6147 calculate D2E/DX2 analytically ! ! D40 D(12,11,16,17) -169.6488 calculate D2E/DX2 analytically ! ! D41 D(12,11,16,18) 75.8852 calculate D2E/DX2 analytically ! ! D42 D(19,11,16,3) 67.8413 calculate D2E/DX2 analytically ! ! D43 D(19,11,16,17) -56.1929 calculate D2E/DX2 analytically ! ! D44 D(19,11,16,18) -170.6588 calculate D2E/DX2 analytically ! ! D45 D(11,12,13,4) -48.6331 calculate D2E/DX2 analytically ! ! D46 D(11,12,13,14) -169.8285 calculate D2E/DX2 analytically ! ! D47 D(11,12,13,15) 74.9575 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884829 -1.021734 0.184675 2 6 0 1.622130 -1.390113 0.644410 3 6 0 0.532128 -0.502625 0.549360 4 6 0 0.730029 0.767795 -0.016712 5 6 0 2.007893 1.129014 -0.479528 6 6 0 3.080111 0.244464 -0.379541 7 1 0 3.718163 -1.718165 0.262217 8 1 0 1.476090 -2.377324 1.079886 9 1 0 2.162705 2.111957 -0.924082 10 1 0 4.064551 0.535567 -0.740721 11 16 0 -2.207600 -0.064260 0.376858 12 8 0 -1.570481 1.492614 0.510634 13 6 0 -0.367047 1.782017 -0.199750 14 1 0 -0.084771 2.774857 0.211533 15 1 0 -0.623770 1.888419 -1.276408 16 6 0 -0.783359 -0.955467 1.084047 17 1 0 -0.926588 -2.041405 0.915919 18 1 0 -0.810453 -0.806350 2.183245 19 8 0 -2.307595 -0.439319 -1.034785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.436734 1.408820 0.000000 4 C 2.808227 2.426828 1.404838 0.000000 5 C 2.415761 2.785328 2.428732 1.406277 0.000000 6 C 1.399904 2.417856 2.813044 2.434832 1.393585 7 H 1.088795 2.155701 3.422106 3.897017 3.403181 8 H 2.150250 1.088831 2.164953 3.413343 3.874145 9 H 3.401591 3.875162 3.415530 2.163943 1.089849 10 H 2.161779 3.404741 3.901303 3.420111 2.156443 11 S 5.185222 4.061563 2.779934 3.078454 4.464043 12 O 5.126206 4.303577 2.898869 2.468967 3.730601 13 C 4.310859 3.838208 2.566958 1.505232 2.478917 14 H 4.820099 4.521932 3.352101 2.178140 2.750564 15 H 4.786860 4.413885 3.222828 2.162268 2.852606 16 C 3.777415 2.483661 1.490457 2.543942 3.818496 17 H 4.012649 2.644591 2.151759 3.392018 4.539825 18 H 4.206636 2.937048 2.136435 3.113010 4.333483 19 O 5.365404 4.377949 3.252315 3.423559 4.625085 6 7 8 9 10 6 C 0.000000 7 H 2.161221 0.000000 8 H 3.402438 2.475877 0.000000 9 H 2.150741 4.300766 4.963967 0.000000 10 H 1.088263 2.491019 4.301126 2.477023 0.000000 11 S 5.350452 6.153309 4.406142 5.052517 6.399114 12 O 4.896763 6.191976 4.958030 4.047057 5.851104 13 C 3.778795 5.399410 4.725965 2.652011 4.635229 14 H 4.094965 5.886605 5.453008 2.603883 4.810206 15 H 4.150385 5.850402 5.306421 2.817542 4.908923 16 C 4.302130 4.639053 2.669608 4.703292 5.390287 17 H 4.791352 4.701652 2.431582 5.493610 5.856340 18 H 4.775832 5.003011 2.985572 5.197275 5.840890 19 O 5.470308 6.295031 4.748049 5.148285 6.452993 11 12 13 14 15 11 S 0.000000 12 O 1.687506 0.000000 13 C 2.669991 1.427113 0.000000 14 H 3.548848 1.985181 1.111110 0.000000 15 H 3.009113 2.060689 1.111944 1.813907 0.000000 16 C 1.822863 2.634666 3.052092 3.894178 3.699311 17 H 2.416750 3.614989 4.021985 4.939757 4.510157 18 H 2.401198 2.942874 3.546114 4.152025 4.389286 19 O 1.464036 2.581477 3.065508 4.101851 2.883056 16 17 18 19 16 C 0.000000 17 H 1.108172 0.000000 18 H 1.109597 1.773404 0.000000 19 O 2.660668 2.877343 3.568173 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958303 -0.860107 0.128765 2 6 0 -1.719097 -1.443547 -0.127042 3 6 0 -0.559207 -0.652495 -0.243938 4 6 0 -0.662693 0.741122 -0.100090 5 6 0 -1.917717 1.319827 0.159965 6 6 0 -3.059492 0.528742 0.272268 7 1 0 -3.846484 -1.483390 0.218912 8 1 0 -1.646527 -2.524573 -0.235063 9 1 0 -1.999673 2.400223 0.277427 10 1 0 -4.025360 0.988158 0.473146 11 16 0 2.201756 -0.385890 -0.059459 12 8 0 1.707375 1.098137 -0.692645 13 6 0 0.512610 1.678853 -0.171147 14 1 0 0.330811 2.516436 -0.878232 15 1 0 0.744549 2.090025 0.835610 16 6 0 0.727482 -1.342921 -0.542610 17 1 0 0.770150 -2.332944 -0.046548 18 1 0 0.801139 -1.539381 -1.632190 19 8 0 2.225350 -0.317781 1.402802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489622 0.7369095 0.6156130 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.590383246909 -1.625366169561 0.243329799318 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 -3.248623076258 -2.727907551828 -0.240073760550 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.056748602508 -1.233036064855 -0.460976898329 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 -1.252307594790 1.400517779700 -0.189143372261 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.623960217428 2.494110844687 0.302290528151 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.781602866143 0.999176688778 0.514512519795 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 H7 Shell 7 S 6 bf 25 - 25 -7.268802044683 -2.803199984712 0.413683886883 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 26 - 26 -3.111485469795 -4.770751286536 -0.444204165361 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 H9 Shell 9 S 6 bf 27 - 27 -3.778833803929 4.535764345206 0.524260366123 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -7.606828497917 1.867347525005 0.894116355747 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 S11 Shell 11 SPD 6 bf 29 - 37 4.160716634604 -0.729227084047 -0.112360480154 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 O12 Shell 12 SP 6 bf 38 - 41 3.226470556856 2.075177977309 -1.308910019299 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 C13 Shell 13 SP 6 bf 42 - 45 0.968693289397 3.172571450040 -0.323421501452 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 H14 Shell 14 S 6 bf 46 - 46 0.625142065048 4.755374571544 -1.659617254945 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 H15 Shell 15 S 6 bf 47 - 47 1.406993721695 3.949575712056 1.579074043039 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 C16 Shell 16 SP 6 bf 48 - 51 1.374741041446 -2.537752504237 -1.025385199412 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 H17 Shell 17 S 6 bf 52 - 52 1.455373510715 -4.408624872101 -0.087962502709 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 53 - 53 1.513934032724 -2.909008920912 -3.084392030119 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 O19 Shell 19 SP 6 bf 54 - 57 4.205302939600 -0.600519299951 2.650912055832 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1235253296 Hartrees. Integral buffers will 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: "H:\Computational lab\Y3 Transition States\endo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081818118E-01 A.U. after 2 cycles NFock= 1 Conv=0.76D-09 -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 electric field. with respect to dipole field. Differentiating 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= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19295 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 1 1 C 1S 0.02551 0.32918 -0.16872 -0.08305 0.39497 2 1PX 0.01645 0.10608 -0.03763 0.05664 0.02482 3 1PY 0.00578 0.07176 -0.02725 -0.10690 0.01219 4 1PZ -0.00192 -0.01117 0.00358 -0.01930 -0.00330 5 2 C 1S 0.05639 0.33993 -0.14653 0.22394 0.23061 6 1PX 0.02785 -0.00073 0.02544 0.14499 -0.14621 7 1PY 0.02136 0.12818 -0.03648 -0.00817 0.01163 8 1PZ -0.00119 0.01069 -0.00839 -0.02594 0.02451 9 3 C 1S 0.15953 0.36005 -0.04323 0.37756 -0.14114 10 1PX 0.05298 -0.10720 0.06751 0.08009 -0.09554 11 1PY 0.01736 0.05702 0.05010 -0.14395 -0.13095 12 1PZ 0.00123 0.01812 -0.01156 -0.03324 0.00311 13 4 C 1S 0.13481 0.37695 0.08397 -0.08717 -0.40046 14 1PX 0.04686 -0.08878 0.12519 0.08307 -0.03689 15 1PY -0.02767 -0.06022 0.06364 -0.18454 -0.07267 16 1PZ -0.00421 0.00775 -0.01766 -0.03345 -0.00509 17 5 C 1S 0.04281 0.35052 -0.06841 -0.31485 -0.17528 18 1PX 0.02223 0.02263 0.05806 0.03069 -0.18253 19 1PY -0.01753 -0.12443 0.04705 0.02036 -0.03974 20 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02526 21 6 C 1S 0.02334 0.33004 -0.15135 -0.27939 0.21819 22 1PX 0.01520 0.11703 -0.02936 -0.05482 -0.04731 23 1PY -0.00478 -0.05083 0.03496 -0.03727 -0.14182 24 1PZ -0.00272 -0.02395 0.00790 0.00546 -0.00564 25 7 H 1S 0.00508 0.09405 -0.05571 -0.03071 0.16654 26 8 H 1S 0.01986 0.09968 -0.04913 0.11596 0.09272 27 9 H 1S 0.01293 0.10546 -0.00930 -0.13634 -0.09347 28 10 H 1S 0.00438 0.09410 -0.04932 -0.11146 0.08984 29 11 S 1S 0.57487 -0.13890 -0.09924 0.05088 0.06378 30 1PX -0.13583 -0.02081 -0.06350 -0.10849 0.00647 31 1PY 0.07385 -0.00687 0.12788 -0.07549 0.11851 32 1PZ 0.20560 -0.10459 -0.20841 -0.14421 -0.06388 33 1D 0 0.05185 -0.02763 -0.05176 -0.03489 -0.00939 34 1D+1 0.01471 -0.00182 0.00188 0.00671 0.00254 35 1D-1 -0.00289 0.00008 -0.01012 -0.00021 -0.01586 36 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 37 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 38 12 O 1S 0.31766 0.03096 0.63193 -0.07068 0.41990 39 1PX -0.04864 -0.05266 -0.17323 0.04220 0.06523 40 1PY -0.10230 0.02504 0.02525 -0.06977 -0.07048 41 1PZ 0.11100 -0.00211 0.09472 -0.03231 0.02653 42 13 C 1S 0.15987 0.14883 0.36716 -0.17336 -0.25600 43 1PX 0.05354 -0.05724 0.13867 0.00998 0.20527 44 1PY -0.07907 -0.04144 -0.08331 -0.02403 -0.00153 45 1PZ -0.00716 -0.00310 -0.06332 -0.00163 -0.04575 46 14 H 1S 0.04355 0.05946 0.13822 -0.08629 -0.11706 47 15 H 1S 0.06375 0.05316 0.13148 -0.08095 -0.11097 48 16 C 1S 0.22078 0.08677 -0.01501 0.45342 -0.10455 49 1PX 0.04335 -0.08734 -0.00321 -0.09112 0.03329 50 1PY 0.07363 0.02217 0.02647 0.01804 -0.02466 51 1PZ 0.04478 -0.00093 -0.02279 0.00229 -0.01043 52 17 H 1S 0.08061 0.03206 -0.02511 0.19626 -0.03724 53 18 H 1S 0.07418 0.03833 0.00241 0.19831 -0.03804 54 19 O 1S 0.47689 -0.21005 -0.35818 -0.24806 -0.06448 55 1PX -0.03154 -0.00182 -0.00813 -0.01972 0.00556 56 1PY -0.00286 0.00502 0.03233 -0.01370 0.02037 57 1PZ -0.27573 0.09663 0.13304 0.05800 0.00455 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 1 1 C 1S 0.15406 0.27756 0.24142 -0.07822 0.20996 2 1PX 0.10784 -0.12862 -0.00812 0.17035 -0.08509 3 1PY -0.17456 0.04804 -0.11570 -0.22940 -0.11941 4 1PZ -0.03359 0.02523 -0.00836 -0.04837 -0.00198 5 2 C 1S 0.35181 -0.09059 -0.01114 0.33025 -0.15383 6 1PX -0.04389 -0.14616 -0.23183 -0.05533 -0.21922 7 1PY 0.00385 -0.06532 0.01943 -0.17906 -0.00438 8 1PZ 0.00774 0.01799 0.04304 -0.00653 0.02356 9 3 C 1S 0.09536 -0.20256 -0.15153 -0.24705 -0.13560 10 1PX -0.15681 0.17943 -0.01739 -0.10863 0.12457 11 1PY -0.02398 -0.10225 0.20926 -0.26023 0.11072 12 1PZ 0.02589 -0.03970 0.03569 -0.00276 -0.04632 13 4 C 1S 0.03942 -0.16115 0.23355 -0.15098 0.17310 14 1PX 0.12418 0.18620 0.04455 -0.16048 -0.14667 15 1PY -0.01209 0.16723 0.06144 0.30389 0.07642 16 1PZ -0.02032 -0.01275 0.01566 0.05687 -0.00947 17 5 C 1S -0.30928 -0.14329 -0.11099 0.32576 0.10953 18 1PX 0.13419 -0.09428 0.22512 0.03828 0.24277 19 1PY 0.01744 0.04459 -0.01659 0.17713 0.00780 20 1PZ -0.01981 0.02017 -0.03310 0.01075 -0.05331 21 6 C 1S -0.30406 0.20383 -0.20000 -0.18958 -0.19935 22 1PX -0.04539 -0.12800 -0.01357 0.14635 0.07433 23 1PY -0.14217 -0.12150 -0.18577 0.18239 -0.14813 24 1PZ -0.00553 0.00973 -0.01328 -0.00666 -0.03112 25 7 H 1S 0.07435 0.17063 0.14995 -0.04160 0.18233 26 8 H 1S 0.15437 -0.00732 -0.02919 0.25347 -0.07620 27 9 H 1S -0.13635 -0.03103 -0.07235 0.25041 0.03917 28 10 H 1S -0.14873 0.12883 -0.12968 -0.11676 -0.17512 29 11 S 1S -0.23119 0.01717 0.36665 0.12661 -0.27000 30 1PX 0.10946 -0.07918 -0.05871 0.00423 -0.01589 31 1PY 0.01026 -0.18419 0.05591 -0.02318 -0.07843 32 1PZ 0.17816 -0.00168 -0.13376 -0.03988 -0.01459 33 1D 0 0.03622 -0.00863 -0.02629 -0.00559 0.00675 34 1D+1 -0.01156 0.00260 0.00681 0.00199 0.00783 35 1D-1 0.01088 0.02524 -0.01425 -0.00083 -0.00016 36 1D+2 0.00787 0.02103 -0.01237 -0.00873 0.00272 37 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01476 38 12 O 1S -0.05572 -0.26187 -0.17245 0.02043 0.22709 39 1PX -0.13402 -0.17673 0.12975 0.05777 0.00483 40 1PY 0.18873 0.14534 -0.27954 -0.01298 0.07393 41 1PZ 0.02177 0.01943 0.03768 0.00463 -0.16501 42 13 C 1S 0.26708 0.36173 0.00264 0.05393 -0.19461 43 1PX 0.02459 -0.00780 -0.20653 -0.02025 -0.03711 44 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 45 1PZ -0.01281 0.00916 0.09366 0.02363 -0.12235 46 14 H 1S 0.12787 0.19485 -0.03883 0.07557 -0.08692 47 15 H 1S 0.11726 0.17865 0.01137 0.06188 -0.18265 48 16 C 1S -0.26771 0.31417 -0.13782 0.06765 0.23355 49 1PX -0.10374 0.08410 0.19905 0.10284 0.03271 50 1PY -0.01928 -0.06455 0.11170 -0.13229 -0.14150 51 1PZ 0.02039 -0.02000 0.01178 -0.01810 -0.11055 52 17 H 1S -0.10376 0.16849 -0.11298 0.09992 0.15518 53 18 H 1S -0.13197 0.16029 -0.07217 0.05891 0.19157 54 19 O 1S 0.29075 -0.06052 -0.34088 -0.09744 0.30247 55 1PX 0.02055 -0.02327 -0.01835 0.00439 0.00856 56 1PY 0.00573 -0.03949 0.01432 -0.01011 -0.03442 57 1PZ -0.00463 0.00244 -0.09487 -0.03717 0.17969 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.03274 0.00303 0.07371 -0.14177 -0.09294 2 1PX 0.24331 0.02479 0.11994 0.30295 -0.07631 3 1PY 0.12545 0.26013 -0.12059 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0.00000 0.00000 36 37 38 39 40 36 1D+2 0.02243 37 1D-2 0.00000 0.03931 38 12 O 1S 0.00000 0.00000 1.86818 39 1PX 0.00000 0.00000 0.00000 1.47907 40 1PY 0.00000 0.00000 0.00000 0.00000 1.52062 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.70435 42 13 C 1S 0.00000 1.09745 43 1PX 0.00000 0.00000 0.82956 44 1PY 0.00000 0.00000 0.00000 0.99120 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.10127 46 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 H 1S 0.84476 47 15 H 1S 0.00000 0.85289 48 16 C 1S 0.00000 0.00000 1.13369 49 1PX 0.00000 0.00000 0.00000 1.11261 50 1PY 0.00000 0.00000 0.00000 0.00000 1.16915 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.19152 52 17 H 1S 0.00000 0.80710 53 18 H 1S 0.00000 0.00000 0.80515 54 19 O 1S 0.00000 0.00000 0.00000 1.88527 55 1PX 0.00000 0.00000 0.00000 0.00000 1.77376 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.70570 57 1PZ 0.00000 1.32687 Gross orbital populations: 1 1 1 C 1S 1.10459 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10918 6 1PX 0.98329 7 1PY 1.07185 8 1PZ 1.03697 9 3 C 1S 1.07825 10 1PX 0.91968 11 1PY 0.93782 12 1PZ 0.96117 13 4 C 1S 1.10259 14 1PX 0.97858 15 1PY 0.98096 16 1PZ 1.03063 17 5 C 1S 1.10518 18 1PX 0.97016 19 1PY 1.06471 20 1PZ 1.00211 21 6 C 1S 1.10438 22 1PX 1.04546 23 1PY 0.99291 24 1PZ 1.01526 25 7 H 1S 0.85441 26 8 H 1S 0.84793 27 9 H 1S 0.85236 28 10 H 1S 0.85082 29 11 S 1S 1.83092 30 1PX 1.04360 31 1PY 0.76800 32 1PZ 0.78725 33 1D 0 0.08237 34 1D+1 0.10890 35 1D-1 0.10134 36 1D+2 0.02243 37 1D-2 0.03931 38 12 O 1S 1.86818 39 1PX 1.47907 40 1PY 1.52062 41 1PZ 1.70435 42 13 C 1S 1.09745 43 1PX 0.82956 44 1PY 0.99120 45 1PZ 1.10127 46 14 H 1S 0.84476 47 15 H 1S 0.85289 48 16 C 1S 1.13369 49 1PX 1.11261 50 1PY 1.16915 51 1PZ 1.19152 52 17 H 1S 0.80710 53 18 H 1S 0.80515 54 19 O 1S 1.88527 55 1PX 1.77376 56 1PY 1.70570 57 1PZ 1.32687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201292 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092751 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158013 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847935 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852356 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850818 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.784116 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572229 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.019481 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844764 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852888 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.807095 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805153 19 O 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.691596 Mulliken charges: 1 1 C -0.119033 2 C -0.201292 3 C 0.103073 4 C -0.092751 5 C -0.142168 6 C -0.158013 7 H 0.145595 8 H 0.152065 9 H 0.147644 10 H 0.149182 11 S 1.215884 12 O -0.572229 13 C -0.019481 14 H 0.155236 15 H 0.147112 16 C -0.606978 17 H 0.192905 18 H 0.194847 19 O -0.691596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049227 3 C 0.103073 4 C -0.092751 5 C 0.005476 6 C -0.008831 11 S 1.215884 12 O -0.572229 13 C 0.282867 16 C -0.219227 19 O -0.691596 APT charges: 1 1 C -0.133487 2 C -0.242761 3 C 0.192382 4 C -0.109764 5 C -0.124428 6 C -0.241835 7 H 0.180702 8 H 0.178507 9 H 0.170479 10 H 0.188373 11 S 1.564304 12 O -0.781051 13 C 0.083818 14 H 0.131764 15 H 0.113398 16 C -0.813892 17 H 0.217878 18 H 0.200806 19 O -0.775178 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047215 2 C -0.064254 3 C 0.192382 4 C -0.109764 5 C 0.046052 6 C -0.053462 11 S 1.564304 12 O -0.781051 13 C 0.328980 16 C -0.395208 19 O -0.775178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4425 Y= -0.9276 Z= -2.6641 Tot= 3.1684 N-N= 3.431235253296D+02 E-N=-6.145780722648D+02 KE=-3.440770576249D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938734 2 O -1.103578 -1.089002 3 O -1.065811 -0.917317 4 O -1.003197 -0.996264 5 O -0.980780 -0.942757 6 O -0.920396 -0.884438 7 O -0.861071 -0.837724 8 O -0.810156 -0.726946 9 O -0.785169 -0.775381 10 O -0.706047 -0.673639 11 O -0.649436 -0.581850 12 O -0.616401 -0.549610 13 O -0.590191 -0.545387 14 O -0.587718 -0.554728 15 O -0.572346 -0.572009 16 O -0.545467 -0.494896 17 O -0.535346 -0.463342 18 O -0.526527 -0.505352 19 O -0.515158 -0.451702 20 O -0.487796 -0.437057 21 O -0.474578 -0.430443 22 O -0.468024 -0.415082 23 O -0.450906 -0.407457 24 O -0.445708 -0.378491 25 O -0.409661 -0.292053 26 O -0.396658 -0.290021 27 O -0.359013 -0.392935 28 O -0.348011 -0.387058 29 O -0.328907 -0.272180 30 V 0.004053 -0.286048 31 V 0.005501 -0.279955 32 V 0.010261 -0.112220 33 V 0.026745 -0.144369 34 V 0.049448 -0.127089 35 V 0.090081 -0.244026 36 V 0.111623 -0.130466 37 V 0.123307 -0.211515 38 V 0.137213 -0.203393 39 V 0.161653 -0.226205 40 V 0.170560 -0.208457 41 V 0.174441 -0.172413 42 V 0.178261 -0.223527 43 V 0.180069 -0.225848 44 V 0.185533 -0.201706 45 V 0.192955 -0.249391 46 V 0.200424 -0.249353 47 V 0.202210 -0.236704 48 V 0.206749 -0.196383 49 V 0.209258 -0.238109 50 V 0.210838 -0.180776 51 V 0.216917 -0.144851 52 V 0.220325 -0.229986 53 V 0.222541 -0.228576 54 V 0.226302 -0.190802 55 V 0.228709 -0.123001 56 V 0.233950 -0.106311 57 V 0.266725 -0.032246 Total kinetic energy from orbitals=-3.440770576249D+01 Exact polarizability: 119.844 0.605 102.519 -1.171 0.691 50.095 Approx polarizability: 87.923 -0.831 93.836 -2.987 0.626 44.299 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6708 -0.1337 -0.0935 0.7637 0.9623 2.7285 Low frequencies --- 28.0314 97.3004 141.4346 Diagonal vibrational polarizability: 183.4987589 48.6263233 58.5449056 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 28.0306 97.3003 141.4346 Red. masses -- 4.1177 5.3534 2.9742 Frc consts -- 0.0019 0.0299 0.0351 IR Inten -- 5.7003 9.0373 11.4372 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.13 0.01 -0.02 0.14 0.04 0.00 0.07 2 6 0.05 -0.01 0.02 0.04 -0.01 0.22 0.04 -0.02 0.11 3 6 0.03 0.01 -0.09 -0.01 0.03 0.05 0.03 -0.01 0.03 4 6 0.02 0.01 -0.09 -0.05 0.04 -0.08 0.03 -0.01 0.02 5 6 0.04 -0.01 0.03 -0.09 0.03 -0.24 0.02 0.01 -0.09 6 6 0.06 -0.03 0.14 -0.06 0.00 -0.14 0.02 0.01 -0.09 7 1 0.09 -0.04 0.22 0.05 -0.05 0.29 0.05 -0.01 0.14 8 1 0.06 -0.01 0.02 0.09 -0.02 0.41 0.05 -0.03 0.20 9 1 0.03 -0.01 0.03 -0.14 0.05 -0.42 0.01 0.02 -0.18 10 1 0.07 -0.04 0.22 -0.09 0.00 -0.27 0.00 0.02 -0.19 11 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 12 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 13 6 0.00 0.04 -0.19 -0.06 0.05 0.01 0.08 -0.05 0.22 14 1 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 15 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 16 6 0.02 0.06 -0.21 -0.01 0.07 -0.06 0.01 0.01 -0.11 17 1 0.01 -0.05 -0.43 0.02 0.02 -0.16 0.03 -0.06 -0.25 18 1 0.07 0.31 -0.25 -0.07 0.17 -0.08 -0.04 0.16 -0.14 19 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 4 5 6 A A A Frequencies -- 225.5550 254.8543 294.4476 Red. masses -- 3.1008 3.3825 7.3298 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3686 3.3204 19.5477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.16 0.04 0.00 0.00 -0.11 0.06 0.00 2 6 0.04 -0.02 0.16 0.03 -0.01 0.00 -0.16 -0.08 0.05 3 6 0.03 -0.01 0.18 0.05 -0.02 0.02 -0.08 -0.19 -0.01 4 6 0.04 -0.01 0.18 0.06 -0.02 0.00 0.06 -0.19 -0.02 5 6 0.03 -0.01 0.16 0.06 -0.01 -0.01 0.12 -0.07 0.01 6 6 -0.02 0.01 -0.15 0.06 0.01 0.01 0.02 0.07 -0.02 7 1 -0.05 0.03 -0.38 0.04 0.02 0.00 -0.19 0.16 -0.01 8 1 0.07 -0.03 0.28 0.02 -0.01 0.00 -0.27 -0.09 0.12 9 1 0.04 -0.03 0.28 0.07 -0.01 -0.02 0.24 -0.06 0.05 10 1 -0.06 0.02 -0.38 0.07 0.01 0.03 0.07 0.19 -0.06 11 16 0.00 0.01 -0.02 -0.04 0.07 -0.08 -0.03 -0.03 -0.07 12 8 -0.01 -0.01 -0.05 0.03 0.11 0.03 0.23 0.18 0.32 13 6 -0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 -0.07 -0.02 14 1 -0.11 -0.15 -0.27 -0.04 0.05 0.02 -0.09 -0.23 -0.21 15 1 0.05 0.27 -0.20 -0.03 0.06 0.02 -0.29 0.16 -0.05 16 6 0.00 0.03 -0.04 0.02 -0.12 0.16 -0.04 -0.08 -0.09 17 1 0.07 -0.05 -0.22 0.05 0.09 0.61 0.06 -0.11 -0.17 18 1 -0.11 0.22 -0.09 -0.03 -0.61 0.26 -0.04 0.01 -0.10 19 8 -0.06 -0.05 -0.02 -0.22 -0.13 -0.06 0.03 0.28 -0.09 7 8 9 A A A Frequencies -- 339.0014 393.0370 410.0769 Red. masses -- 5.8893 9.0082 2.4848 Frc consts -- 0.3988 0.8199 0.2462 IR Inten -- 20.3661 26.3150 12.1401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 -0.19 -0.04 -0.02 0.02 0.00 0.06 2 6 -0.15 -0.05 0.01 -0.13 0.05 0.00 -0.02 0.00 -0.16 3 6 -0.03 -0.22 -0.02 -0.09 0.05 0.13 0.03 -0.03 0.18 4 6 0.01 -0.21 -0.03 -0.12 0.04 0.00 0.05 -0.03 0.20 5 6 0.11 -0.02 -0.02 -0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 0.02 0.14 0.01 -0.20 -0.05 0.11 0.03 0.00 0.03 7 1 -0.16 0.24 0.04 -0.17 -0.08 -0.13 0.02 0.00 0.12 8 1 -0.32 -0.06 0.03 -0.10 0.06 -0.08 -0.09 0.04 -0.55 9 1 0.28 -0.01 -0.05 -0.25 -0.03 -0.11 -0.06 0.05 -0.54 10 1 0.08 0.26 0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 11 16 0.07 0.19 0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 12 8 -0.10 0.02 -0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 13 6 -0.07 -0.13 0.01 0.09 -0.17 -0.05 -0.01 0.02 0.00 14 1 -0.20 -0.02 0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 15 1 -0.04 -0.27 0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 16 6 0.10 0.00 -0.05 0.02 0.20 0.10 0.00 0.00 0.00 17 1 0.26 -0.04 -0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 18 1 0.18 0.19 -0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 19 8 0.02 -0.16 0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0808 454.8307 568.7195 Red. masses -- 6.2499 2.7002 6.2562 Frc consts -- 0.7035 0.3291 1.1922 IR Inten -- 21.6881 1.4232 1.5909 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.08 -0.02 -0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 -0.03 -0.06 0.01 -0.08 -0.03 0.31 0.07 3 6 0.14 -0.02 -0.12 -0.06 0.02 -0.12 0.18 0.00 -0.05 4 6 -0.11 -0.05 0.06 0.04 0.00 0.12 0.14 0.01 0.03 5 6 -0.07 0.07 0.06 0.01 -0.04 0.09 -0.04 -0.29 -0.06 6 6 -0.10 0.14 -0.07 -0.05 -0.02 -0.19 -0.25 -0.03 0.08 7 1 0.17 0.06 0.25 0.04 -0.08 0.57 -0.09 -0.17 -0.13 8 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 -0.05 0.28 0.11 9 1 0.05 0.07 0.13 0.00 -0.06 0.23 -0.06 -0.26 -0.17 10 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 -0.14 0.14 0.13 11 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 12 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 13 6 -0.21 -0.03 0.02 0.06 -0.01 -0.01 0.08 0.16 0.02 14 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 15 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 16 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 0.10 -0.21 -0.10 17 1 0.08 -0.04 0.09 -0.07 0.10 0.16 0.06 -0.21 -0.12 18 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 0.16 -0.22 -0.09 19 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 13 14 15 A A A Frequencies -- 613.8537 639.2011 663.1220 Red. masses -- 6.2059 3.4260 5.8118 Frc consts -- 1.3778 0.8247 1.5057 IR Inten -- 36.0182 26.4023 68.1323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 -0.01 0.02 0.01 -0.08 -0.02 0.00 0.06 2 6 -0.15 -0.04 0.05 0.03 -0.01 0.08 0.02 0.10 -0.06 3 6 -0.14 0.03 -0.09 -0.03 0.03 -0.19 0.08 0.00 0.19 4 6 0.17 0.06 -0.02 0.00 -0.02 0.22 0.01 0.04 -0.19 5 6 0.18 -0.07 -0.07 -0.06 0.05 -0.07 0.02 -0.07 0.05 6 6 0.19 -0.10 -0.02 -0.01 0.00 0.08 -0.05 -0.02 -0.05 7 1 -0.28 0.02 0.01 0.00 0.01 -0.22 0.05 -0.09 0.12 8 1 -0.02 -0.05 0.24 0.09 -0.04 0.36 -0.01 0.12 -0.34 9 1 0.07 -0.08 -0.04 -0.10 0.07 -0.39 0.05 -0.09 0.32 10 1 0.30 0.09 0.10 -0.02 -0.06 0.20 -0.04 0.04 -0.13 11 16 0.13 0.02 -0.02 -0.05 0.10 -0.01 -0.09 0.18 -0.05 12 8 -0.21 -0.17 0.10 0.07 -0.14 0.04 0.03 -0.32 0.17 13 6 0.03 0.24 0.07 0.06 -0.12 0.04 0.08 -0.08 -0.03 14 1 0.13 0.07 -0.18 0.00 -0.32 -0.19 0.46 -0.01 -0.02 15 1 0.03 0.48 -0.05 0.19 0.14 -0.10 0.03 -0.23 0.06 16 6 -0.08 0.08 0.01 -0.03 0.00 -0.10 0.01 -0.03 0.02 17 1 -0.12 0.12 0.07 -0.05 0.15 0.23 0.17 -0.11 -0.20 18 1 -0.05 0.06 0.02 0.11 -0.34 0.00 -0.12 0.21 -0.04 19 8 -0.05 0.02 -0.02 0.02 0.01 0.00 0.00 0.01 -0.05 16 17 18 A A A Frequencies -- 747.0176 792.7556 828.0737 Red. masses -- 4.9326 1.2669 4.6034 Frc consts -- 1.6217 0.4691 1.8598 IR Inten -- 22.7598 47.7782 13.0746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 2 6 0.03 0.05 -0.01 0.00 0.02 0.05 -0.02 0.28 0.01 3 6 0.03 -0.01 -0.08 0.01 0.01 -0.01 0.10 0.10 0.04 4 6 0.06 -0.08 0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 5 6 0.06 -0.16 -0.05 0.03 -0.02 0.04 0.06 0.12 -0.02 6 6 -0.06 0.03 0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 7 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 8 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 9 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 10 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 11 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 12 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 13 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 14 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 15 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 16 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 17 1 0.22 0.32 0.15 0.01 0.15 0.17 -0.02 0.04 0.07 18 1 0.31 0.39 0.14 0.03 -0.16 0.01 -0.03 -0.14 -0.02 19 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 19 20 21 A A A Frequencies -- 854.8650 873.4667 897.5148 Red. masses -- 1.9678 2.7183 1.4063 Frc consts -- 0.8473 1.2219 0.6674 IR Inten -- 41.3239 16.6378 10.1620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 0.10 0.03 -0.01 -0.02 0.01 -0.06 2 6 -0.03 0.01 -0.02 0.06 0.09 -0.04 -0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 -0.02 0.09 -0.05 0.01 -0.01 0.05 4 6 -0.04 0.03 0.02 0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 -0.02 0.10 0.05 0.06 -0.15 0.02 0.02 -0.01 0.09 6 6 0.05 -0.04 0.04 -0.01 0.02 0.04 0.00 0.00 0.03 7 1 -0.10 0.01 -0.11 0.16 -0.07 -0.06 0.05 -0.02 0.43 8 1 0.00 -0.02 0.20 0.19 0.07 0.25 0.06 -0.06 0.51 9 1 -0.16 0.12 -0.26 0.11 -0.10 -0.31 -0.09 0.05 -0.53 10 1 -0.03 -0.03 -0.32 -0.03 0.08 -0.26 -0.03 0.02 -0.18 11 16 -0.02 0.01 -0.01 0.04 0.03 0.00 0.00 -0.01 0.00 12 8 0.03 0.00 0.00 -0.02 0.03 0.00 0.00 -0.01 0.02 13 6 0.02 0.02 -0.01 -0.06 -0.11 0.00 -0.01 0.03 -0.06 14 1 0.05 0.04 0.01 -0.16 -0.12 -0.01 0.11 0.19 0.12 15 1 0.04 0.00 0.00 -0.12 -0.08 0.01 -0.04 -0.19 0.05 16 6 0.10 -0.10 0.15 -0.22 -0.03 0.11 0.02 0.02 -0.05 17 1 0.02 -0.33 -0.40 -0.43 -0.16 -0.22 0.12 0.10 0.11 18 1 0.38 0.47 0.03 -0.22 0.38 0.02 -0.12 -0.18 -0.01 19 8 -0.02 -0.01 -0.05 -0.01 0.00 -0.01 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 943.8704 971.1850 984.4313 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8444 0.9640 0.9800 IR Inten -- 2.2869 8.7474 0.4749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 -0.02 0.00 -0.10 -0.02 0.01 -0.13 2 6 0.02 -0.01 0.10 0.01 -0.01 0.09 0.01 -0.01 0.07 3 6 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 -0.01 0.08 -0.02 0.01 -0.12 0.01 0.00 0.06 5 6 0.02 -0.02 0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 -0.02 0.01 -0.09 0.00 0.00 0.00 0.02 -0.01 0.15 7 1 0.04 -0.01 0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 8 1 -0.08 0.04 -0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 9 1 -0.03 0.01 -0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 10 1 0.09 -0.03 0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 11 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 13 6 -0.04 0.03 -0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 14 1 0.12 0.29 0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 15 1 -0.05 -0.35 0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 16 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.15 -0.04 -0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 18 1 0.17 0.10 0.02 0.04 0.01 0.00 0.06 0.02 0.01 19 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1058.0370 1070.2487 1092.8938 Red. masses -- 2.3513 5.3004 1.7020 Frc consts -- 1.5508 3.5771 1.1978 IR Inten -- 96.2596 123.8487 39.5396 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 -0.05 0.18 0.02 0.01 -0.05 -0.01 2 6 -0.08 -0.04 -0.02 0.17 0.05 -0.03 -0.04 0.00 0.03 3 6 0.06 0.07 0.09 -0.11 -0.17 0.03 0.02 0.04 -0.07 4 6 0.05 -0.05 -0.03 -0.12 0.16 0.03 0.03 -0.05 0.00 5 6 -0.07 -0.01 0.01 0.17 0.00 -0.03 -0.05 0.02 0.01 6 6 0.01 0.08 0.01 -0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 -0.12 0.14 0.03 0.27 -0.29 -0.07 -0.05 0.03 0.00 8 1 0.13 -0.04 0.10 -0.38 0.00 0.10 0.16 0.03 -0.10 9 1 0.15 0.01 0.01 -0.40 -0.05 0.06 0.13 0.04 -0.03 10 1 -0.07 -0.09 0.00 0.17 0.25 0.00 -0.07 -0.11 0.00 11 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 0.08 12 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 -0.01 0.00 13 6 0.02 0.00 0.00 0.06 -0.08 -0.02 0.01 0.01 -0.01 14 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 -0.07 0.04 0.05 15 1 -0.03 0.01 0.01 0.06 0.06 -0.06 0.02 -0.01 0.00 16 6 0.00 0.01 -0.06 -0.06 0.00 -0.03 0.01 -0.01 0.03 17 1 -0.58 0.05 0.08 0.17 0.09 0.13 0.59 0.01 -0.02 18 1 0.66 -0.13 0.05 0.14 -0.10 0.02 -0.71 0.06 -0.04 19 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 -0.13 28 29 30 A A A Frequencies -- 1114.6155 1151.5143 1155.3864 Red. masses -- 5.7573 1.2212 1.3543 Frc consts -- 4.2142 0.9541 1.0652 IR Inten -- 37.0752 4.8386 4.0751 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 -0.01 -0.03 0.00 -0.07 -0.06 0.01 2 6 0.02 0.11 0.01 0.00 0.04 0.00 0.05 -0.05 -0.01 3 6 0.05 -0.09 0.00 0.01 -0.04 -0.01 -0.02 0.00 0.01 4 6 -0.10 -0.10 -0.04 -0.01 -0.06 0.03 -0.03 0.00 -0.01 5 6 0.01 0.00 0.01 0.01 0.05 0.00 0.04 0.05 0.00 6 6 0.09 -0.06 -0.02 -0.01 0.00 0.00 -0.08 0.05 0.02 7 1 0.08 -0.05 -0.02 0.18 -0.30 -0.06 0.17 -0.40 -0.06 8 1 -0.24 0.07 0.05 -0.03 0.03 0.02 0.48 -0.02 -0.08 9 1 -0.07 -0.01 -0.03 0.28 0.07 -0.01 0.39 0.09 -0.06 10 1 0.07 -0.07 -0.02 -0.08 -0.15 0.00 0.16 0.52 0.02 11 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.28 -0.18 -0.09 0.01 0.00 -0.05 0.01 -0.01 0.01 13 6 -0.33 0.26 0.15 0.00 0.04 0.03 -0.02 0.02 0.00 14 1 -0.61 0.10 0.18 0.58 0.00 -0.17 -0.16 0.01 0.04 15 1 0.26 0.10 0.00 -0.59 0.07 0.14 0.19 -0.01 -0.04 16 6 -0.09 0.05 0.00 -0.04 0.01 0.00 0.00 -0.01 -0.01 17 1 -0.03 0.10 0.12 0.01 0.05 0.07 0.02 0.00 0.01 18 1 0.05 0.05 0.01 0.04 0.06 0.00 0.09 0.01 0.00 19 8 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5002 1204.4534 1234.9954 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0890 0.9897 1.0351 IR Inten -- 22.2270 39.4323 44.1229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.00 2 6 0.02 -0.06 -0.01 0.01 -0.02 0.00 0.02 0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 -0.02 -0.06 -0.01 0.01 4 6 -0.02 0.06 0.03 -0.02 -0.01 0.00 -0.01 0.03 0.00 5 6 -0.01 -0.07 -0.01 0.00 0.01 0.00 0.05 -0.01 -0.01 6 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 7 1 -0.26 0.38 0.08 0.06 -0.12 -0.02 -0.14 0.21 0.04 8 1 0.27 -0.03 -0.05 -0.27 -0.04 0.02 0.35 0.05 -0.05 9 1 -0.26 -0.09 0.05 0.05 0.01 -0.01 0.27 0.01 -0.04 10 1 0.24 0.48 0.01 0.07 0.15 0.00 -0.19 -0.39 0.00 11 16 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.00 12 8 0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.07 -0.01 0.04 0.01 0.01 0.00 -0.02 0.01 0.01 14 1 0.29 -0.07 -0.13 0.03 -0.01 -0.02 -0.01 -0.05 -0.07 15 1 -0.42 0.00 0.11 -0.02 -0.01 0.01 0.04 -0.08 0.03 16 6 0.03 -0.02 0.00 0.07 0.07 0.04 -0.04 0.04 0.02 17 1 0.10 -0.04 -0.06 -0.45 -0.22 -0.46 0.27 -0.16 -0.39 18 1 -0.02 -0.05 0.00 -0.40 -0.48 0.09 0.24 -0.42 0.12 19 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.7035 1245.3289 1275.7718 Red. masses -- 1.1664 1.2193 1.4381 Frc consts -- 1.0613 1.1141 1.3791 IR Inten -- 19.1004 4.0886 45.8975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 0.05 -0.04 -0.01 2 6 0.05 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 3 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 0.06 0.01 -0.01 4 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 -0.07 -0.04 0.00 5 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.03 0.01 6 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.05 -0.01 -0.01 7 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 -0.02 0.06 0.01 8 1 0.14 0.01 -0.02 -0.02 0.00 0.00 -0.31 0.00 0.05 9 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 0.20 -0.01 -0.04 10 1 -0.04 -0.08 0.00 0.03 0.07 0.00 0.22 0.35 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.04 0.01 13 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 0.01 0.00 14 1 0.27 0.31 0.33 0.00 0.30 0.42 0.41 -0.01 -0.14 15 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 0.48 -0.03 -0.10 16 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.10 0.02 0.02 17 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 0.35 -0.03 -0.12 18 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 0.24 -0.11 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.1396 1304.3037 1347.7599 Red. masses -- 2.0715 1.3131 4.2126 Frc consts -- 2.0063 1.3162 4.5084 IR Inten -- 32.7030 16.5609 1.8418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.01 2 6 -0.01 -0.06 0.00 0.06 0.00 -0.01 0.14 -0.11 -0.03 3 6 -0.06 0.13 0.02 0.04 0.01 0.00 0.24 -0.05 -0.05 4 6 0.05 0.16 0.01 -0.04 0.01 0.01 0.21 0.05 -0.03 5 6 0.03 -0.05 -0.01 -0.03 0.01 0.00 0.10 0.15 0.00 6 6 -0.01 -0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 0.03 7 1 0.06 -0.10 -0.02 -0.17 0.21 0.05 -0.32 0.16 0.07 8 1 -0.60 -0.10 0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 9 1 0.65 0.02 -0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 10 1 -0.08 -0.15 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 11 16 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 0.01 0.00 13 6 -0.14 -0.07 0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 14 1 0.09 -0.04 -0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 15 1 0.06 0.01 -0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 16 6 0.09 -0.07 -0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 17 1 0.09 0.01 0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 18 1 0.00 0.10 -0.04 0.12 -0.02 0.02 0.07 0.00 0.04 19 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.9086 1535.4711 1645.0470 Red. masses -- 4.6877 4.9086 10.4023 Frc consts -- 6.0327 6.8185 16.5858 IR Inten -- 18.4586 35.5782 0.9549 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.20 0.01 2 6 0.00 0.18 0.02 -0.20 -0.08 0.03 -0.26 -0.13 0.03 3 6 -0.24 -0.11 0.03 0.23 -0.16 -0.05 0.17 0.44 0.01 4 6 0.26 -0.05 -0.05 0.17 0.19 -0.01 -0.11 -0.32 -0.01 5 6 -0.06 0.18 0.03 -0.20 0.04 0.04 0.34 0.19 -0.04 6 6 -0.17 -0.17 0.01 0.04 -0.22 -0.03 -0.26 -0.40 0.01 7 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 8 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.02 -0.04 -0.01 9 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 10 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.03 0.14 0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 14 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 15 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 16 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 17 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 -0.01 -0.04 18 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.6052 2647.8663 2663.4565 Red. masses -- 10.6798 1.0840 1.0861 Frc consts -- 17.0812 4.4779 4.5394 IR Inten -- 16.6842 51.2351 102.3079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.27 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.03 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 14 1 0.14 0.02 -0.01 0.09 -0.45 0.33 0.00 0.00 0.00 15 1 0.10 0.01 -0.02 0.17 0.34 0.73 0.00 0.00 -0.01 16 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 17 1 0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 0.62 -0.27 18 1 0.06 -0.02 0.03 0.00 0.00 -0.01 0.06 -0.16 -0.71 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.5643 2732.0756 2747.7528 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6093 4.7578 IR Inten -- 65.5856 102.8489 26.3399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 7 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 8 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 9 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.62 0.07 10 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 15 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 16 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 17 1 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 18 1 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 0.00 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4851 2757.7695 2767.2991 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0380 205.8654 130.6701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 7 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 8 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 9 1 -0.05 0.63 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 10 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.819882449.067662931.61634 X 0.99998 0.00115 -0.00653 Y -0.00098 0.99966 0.02608 Z 0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14896 0.73691 0.61561 Zero-point vibrational energy 355785.4 (Joules/Mol) 85.03476 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.33 139.99 203.49 324.52 366.68 (Kelvin) 423.64 487.75 565.49 590.01 628.86 654.40 818.26 883.20 919.67 954.08 1074.79 1140.60 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.28 1539.85 1572.43 1603.68 1656.77 1662.34 1672.58 1732.94 1776.88 1787.97 1791.75 1835.55 1844.71 1876.60 1939.12 2126.38 2209.20 2366.85 2370.53 3809.68 3832.12 3901.33 3930.84 3953.40 3960.21 3967.81 3981.52 Zero-point correction= 0.135512 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099713 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021704 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.882 Vibration 1 0.593 1.984 5.964 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136606D-45 -45.864529 -105.606981 Total V=0 0.292622D+17 16.466307 37.915073 Vib (Bot) 0.181536D-59 -59.741037 -137.558821 Vib (Bot) 1 0.738717D+01 0.868478 1.999744 Vib (Bot) 2 0.211031D+01 0.324345 0.746833 Vib (Bot) 3 0.143711D+01 0.157489 0.362632 Vib (Bot) 4 0.874901D+00 -0.058041 -0.133645 Vib (Bot) 5 0.764041D+00 -0.116883 -0.269133 Vib (Bot) 6 0.647881D+00 -0.188505 -0.434049 Vib (Bot) 7 0.548087D+00 -0.261151 -0.601322 Vib (Bot) 8 0.455784D+00 -0.341241 -0.785736 Vib (Bot) 9 0.431412D+00 -0.365108 -0.840692 Vib (Bot) 10 0.396430D+00 -0.401833 -0.925255 Vib (Bot) 11 0.375554D+00 -0.425328 -0.979354 Vib (Bot) 12 0.270960D+00 -0.567095 -1.305785 Vib (Bot) 13 0.239778D+00 -0.620191 -1.428043 Vib (V=0) 0.388865D+03 2.589799 5.963233 Vib (V=0) 1 0.790407D+01 0.897851 2.067378 Vib (V=0) 2 0.266873D+01 0.426305 0.981603 Vib (V=0) 3 0.202160D+01 0.305696 0.703891 Vib (V=0) 4 0.150770D+01 0.178314 0.410583 Vib (V=0) 5 0.141310D+01 0.150174 0.345789 Vib (V=0) 6 0.131838D+01 0.120041 0.276405 Vib (V=0) 7 0.124189D+01 0.094083 0.216633 Vib (V=0) 8 0.117656D+01 0.070616 0.162599 Vib (V=0) 9 0.116039D+01 0.064604 0.148757 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051281 0.118078 Vib (V=0) 12 0.106870D+01 0.028856 0.066442 Vib (V=0) 13 0.105452D+01 0.023055 0.053086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879009D+06 5.943993 13.686551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034115 -0.000042814 0.000031761 2 6 0.000068436 -0.000013859 -0.000008954 3 6 -0.000024201 0.000033602 -0.000013483 4 6 -0.000035256 -0.000047908 0.000016312 5 6 0.000059190 0.000010616 -0.000008672 6 6 -0.000017068 0.000054475 -0.000022352 7 1 0.000006148 0.000002810 -0.000005977 8 1 -0.000011770 -0.000002417 -0.000004195 9 1 -0.000006340 -0.000001579 0.000004288 10 1 0.000003997 -0.000006456 0.000005798 11 16 0.000002535 0.000052037 -0.000028422 12 8 -0.000033641 -0.000056289 -0.000020402 13 6 0.000006036 0.000040509 -0.000007265 14 1 -0.000000195 -0.000015706 0.000001866 15 1 -0.000000640 -0.000014302 0.000008500 16 6 0.000017991 -0.000014853 0.000026128 17 1 -0.000010091 0.000005461 -0.000005151 18 1 0.000005076 0.000006425 -0.000007299 19 8 0.000003909 0.000010249 0.000037519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068436 RMS 0.000025144 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058948 RMS 0.000012016 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03737 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10665 0.10921 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19256 0.20705 0.24241 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35817 0.37867 0.40882 Eigenvalues --- 0.48194 0.49692 0.52486 0.53149 0.53979 Eigenvalues --- 0.68857 Angle between quadratic step and forces= 70.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071890 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00002 0.00000 -0.00019 -0.00019 2.63290 R2 2.64544 0.00004 0.00000 0.00021 0.00021 2.64565 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66228 0.00004 0.00000 0.00020 0.00020 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65476 -0.00002 0.00000 -0.00018 -0.00018 2.65458 R7 2.81656 0.00001 0.00000 -0.00003 -0.00003 2.81652 R8 2.65748 0.00004 0.00000 0.00021 0.00021 2.65769 R9 2.84448 0.00001 0.00000 0.00003 0.00003 2.84451 R10 2.63349 -0.00002 0.00000 -0.00017 -0.00017 2.63332 R11 2.05952 0.00000 0.00000 -0.00002 -0.00002 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.18892 -0.00006 0.00000 -0.00044 -0.00044 3.18848 R14 3.44471 0.00002 0.00000 0.00019 0.00019 3.44490 R15 2.76663 -0.00004 0.00000 -0.00009 -0.00009 2.76654 R16 2.69685 0.00000 0.00000 0.00005 0.00005 2.69690 R17 2.09969 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R18 2.10127 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R19 2.09414 0.00000 0.00000 -0.00005 -0.00005 2.09409 R20 2.09683 -0.00001 0.00000 -0.00004 -0.00004 2.09679 A1 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09554 0.00001 0.00000 0.00015 0.00015 2.09569 A3 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08658 0.00001 0.00000 0.00019 0.00019 2.08676 A6 2.08791 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05700 0.00001 0.00000 0.00008 0.00008 2.05707 A9 2.14557 -0.00001 0.00000 -0.00008 -0.00008 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.15994 0.00000 0.00000 0.00012 0.00012 2.16006 A12 2.03666 -0.00001 0.00000 -0.00015 -0.00015 2.03651 A13 2.10888 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A14 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A15 2.08569 0.00001 0.00000 0.00015 0.00015 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09659 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A18 2.09716 0.00001 0.00000 0.00015 0.00015 2.09731 A19 1.69644 0.00000 0.00000 0.00015 0.00015 1.69659 A20 1.91620 0.00000 0.00000 0.00019 0.00019 1.91639 A21 1.87778 -0.00001 0.00000 -0.00011 -0.00011 1.87767 A22 2.05557 0.00001 0.00000 0.00046 0.00046 2.05603 A23 2.00142 0.00000 0.00000 0.00016 0.00016 2.00157 A24 1.95186 0.00000 0.00000 -0.00002 -0.00002 1.95183 A25 1.92889 -0.00001 0.00000 -0.00014 -0.00014 1.92875 A26 1.78358 0.00000 0.00000 -0.00001 -0.00001 1.78357 A27 1.88251 0.00000 0.00000 -0.00018 -0.00018 1.88234 A28 1.90875 0.00001 0.00000 0.00022 0.00022 1.90897 A29 1.98437 0.00000 0.00000 -0.00012 -0.00012 1.98425 A30 1.93626 0.00001 0.00000 0.00019 0.00019 1.93645 A31 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A32 1.89574 -0.00001 0.00000 -0.00015 -0.00015 1.89559 A33 1.87501 0.00000 0.00000 0.00003 0.00003 1.87503 A34 1.85337 0.00000 0.00000 0.00014 0.00014 1.85352 D1 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D2 3.13883 0.00000 0.00000 -0.00005 -0.00005 3.13877 D3 -3.13925 0.00000 0.00000 0.00002 0.00002 -3.13924 D4 -0.00066 0.00000 0.00000 -0.00003 -0.00003 -0.00070 D5 -0.00156 0.00000 0.00000 -0.00029 -0.00029 -0.00185 D6 -3.14048 0.00000 0.00000 -0.00031 -0.00031 -3.14078 D7 3.13793 0.00000 0.00000 -0.00031 -0.00031 3.13762 D8 -0.00098 0.00000 0.00000 -0.00032 -0.00032 -0.00131 D9 -0.00061 0.00001 0.00000 0.00047 0.00047 -0.00014 D10 -3.12271 0.00001 0.00000 0.00076 0.00076 -3.12195 D11 -3.13920 0.00001 0.00000 0.00052 0.00052 -3.13867 D12 0.02188 0.00001 0.00000 0.00081 0.00081 0.02270 D13 0.00229 -0.00001 0.00000 -0.00065 -0.00065 0.00164 D14 3.11411 -0.00001 0.00000 -0.00071 -0.00071 3.11340 D15 3.12335 -0.00001 0.00000 -0.00095 -0.00095 3.12240 D16 -0.04801 -0.00001 0.00000 -0.00101 -0.00101 -0.04902 D17 -2.75846 0.00000 0.00000 0.00092 0.00092 -2.75754 D18 -0.61576 -0.00001 0.00000 0.00079 0.00079 -0.61497 D19 1.42577 0.00000 0.00000 0.00102 0.00102 1.42680 D20 0.40340 0.00000 0.00000 0.00122 0.00122 0.40462 D21 2.54611 0.00000 0.00000 0.00108 0.00108 2.54719 D22 -1.69555 0.00000 0.00000 0.00132 0.00132 -1.69423 D23 -0.00366 0.00000 0.00000 0.00036 0.00036 -0.00330 D24 3.13572 0.00000 0.00000 0.00034 0.00034 3.13606 D25 -3.11755 0.00000 0.00000 0.00041 0.00041 -3.11714 D26 0.02183 0.00000 0.00000 0.00039 0.00039 0.02222 D27 0.23524 0.00000 0.00000 -0.00040 -0.00040 0.23484 D28 2.25540 0.00000 0.00000 -0.00033 -0.00033 2.25508 D29 -1.89685 0.00000 0.00000 -0.00016 -0.00016 -1.89701 D30 -2.93535 0.00000 0.00000 -0.00045 -0.00045 -2.93580 D31 -0.91518 0.00000 0.00000 -0.00038 -0.00038 -0.91556 D32 1.21575 0.00001 0.00000 -0.00022 -0.00022 1.21553 D33 0.00329 0.00000 0.00000 0.00011 0.00011 0.00340 D34 -3.14098 0.00000 0.00000 0.00012 0.00012 -3.14086 D35 -3.13609 0.00000 0.00000 0.00014 0.00014 -3.13596 D36 0.00282 0.00000 0.00000 0.00015 0.00015 0.00297 D37 1.06540 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 21:54:06 2017.