Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7356. 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 16-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels A lder 2\endo\products_pm6_endo_final.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 2.8176 -1.07121 0.06497 C 1.58599 -1.3916 0.63664 C 0.53578 -0.45901 0.62382 C 0.72863 0.80048 0.02494 C 1.96904 1.10896 -0.55415 C 3.01058 0.18056 -0.53083 H -0.88995 -1.87822 1.42416 H 3.62821 -1.79847 0.07699 H 1.43635 -2.3705 1.08831 C -0.78862 -0.80145 1.20268 C -0.35702 1.83638 0.00164 H 2.12102 2.07743 -1.02962 H 3.96993 0.42696 -0.98195 H -0.28617 2.49463 -0.89012 O -1.8076 -0.98036 -1.24747 O -1.70065 1.33614 -0.04413 S -2.08512 -0.29021 0.00734 H -0.32945 2.45923 0.92158 H -0.96175 -0.26936 2.1567 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(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.104 estimate D2E/DX2 ! ! R14 R(10,17) 1.8361 estimate D2E/DX2 ! ! R15 R(10,19) 1.106 estimate D2E/DX2 ! ! R16 R(11,14) 1.1107 estimate D2E/DX2 ! ! R17 R(11,16) 1.4345 estimate D2E/DX2 ! ! R18 R(11,18) 1.1113 estimate D2E/DX2 ! ! R19 R(15,17) 1.4587 estimate D2E/DX2 ! ! R20 R(16,17) 1.672 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1003 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9465 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9522 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2561 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8655 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8772 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6986 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6669 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.613 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5569 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6691 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7702 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4385 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9209 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.64 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9474 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0277 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0235 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.6361 estimate D2E/DX2 ! ! A20 A(3,10,17) 108.1616 estimate D2E/DX2 ! ! A21 A(3,10,19) 111.3957 estimate D2E/DX2 ! ! A22 A(7,10,17) 109.7174 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.3688 estimate D2E/DX2 ! ! A24 A(17,10,19) 108.4866 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.0502 estimate D2E/DX2 ! ! A26 A(4,11,16) 115.9364 estimate D2E/DX2 ! ! A27 A(4,11,18) 110.8586 estimate D2E/DX2 ! ! A28 A(14,11,16) 103.9345 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.3235 estimate D2E/DX2 ! ! A30 A(16,11,18) 104.1881 estimate D2E/DX2 ! ! A31 A(11,16,17) 123.6162 estimate D2E/DX2 ! ! A32 A(10,17,15) 107.0947 estimate D2E/DX2 ! ! A33 A(10,17,16) 97.3837 estimate D2E/DX2 ! ! A34 A(15,17,16) 112.953 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3191 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2662 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9489 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.3637 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0614 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6191 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.5685 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0108 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.3127 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.6222 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.2725 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.9629 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0712 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.2097 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.2564 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.4628 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -11.8001 estimate D2E/DX2 ! ! D18 D(2,3,10,17) -133.2329 estimate D2E/DX2 ! ! D19 D(2,3,10,19) 107.6277 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 166.5109 estimate D2E/DX2 ! ! D21 D(4,3,10,17) 45.0781 estimate D2E/DX2 ! ! D22 D(4,3,10,19) -74.0613 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.4519 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.2767 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.8498 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -1.4215 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -150.0316 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -30.9592 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 87.53 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 30.6821 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 149.7545 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -91.7563 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.4485 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9938 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.2809 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.2769 estimate D2E/DX2 ! ! D37 D(3,10,17,15) 57.5425 estimate D2E/DX2 ! ! D38 D(3,10,17,16) -59.2825 estimate D2E/DX2 ! ! D39 D(7,10,17,15) -65.6774 estimate D2E/DX2 ! ! D40 D(7,10,17,16) 177.4977 estimate D2E/DX2 ! ! D41 D(19,10,17,15) 178.5065 estimate D2E/DX2 ! ! D42 D(19,10,17,16) 61.6816 estimate D2E/DX2 ! ! D43 D(4,11,16,17) 3.2369 estimate D2E/DX2 ! ! D44 D(14,11,16,17) 126.6586 estimate D2E/DX2 ! ! D45 D(18,11,16,17) -118.8605 estimate D2E/DX2 ! ! D46 D(11,16,17,10) 37.3814 estimate D2E/DX2 ! ! D47 D(11,16,17,15) -74.7528 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 2.817602 -1.071212 0.064967 2 6 0 1.585990 -1.391599 0.636637 3 6 0 0.535776 -0.459012 0.623820 4 6 0 0.728628 0.800475 0.024944 5 6 0 1.969036 1.108959 -0.554150 6 6 0 3.010576 0.180561 -0.530831 7 1 0 -0.889953 -1.878222 1.424158 8 1 0 3.628206 -1.798471 0.076990 9 1 0 1.436345 -2.370503 1.088311 10 6 0 -0.788624 -0.801451 1.202680 11 6 0 -0.357019 1.836383 0.001640 12 1 0 2.121023 2.077433 -1.029622 13 1 0 3.969929 0.426960 -0.981947 14 1 0 -0.286174 2.494634 -0.890117 15 8 0 -1.807603 -0.980355 -1.247466 16 8 0 -1.700645 1.336141 -0.044130 17 16 0 -2.085121 -0.290210 0.007344 18 1 0 -0.329447 2.459230 0.921582 19 1 0 -0.961749 -0.269361 2.156703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395107 0.000000 3 C 2.427722 1.404575 0.000000 4 C 2.805107 2.431959 1.407889 0.000000 5 C 2.420024 2.795977 2.429070 1.403255 0.000000 6 C 1.399696 2.421593 2.804801 2.429087 1.395447 7 H 4.030463 2.643347 2.165041 3.428268 4.583751 8 H 1.089096 2.156246 3.414132 3.894198 3.406513 9 H 2.154823 1.088419 2.163463 3.418584 3.884340 10 C 3.791046 2.511468 1.485388 2.501056 3.786926 11 C 4.305385 3.820782 2.540281 1.500759 2.499716 12 H 3.405483 3.885468 3.417665 2.163676 1.089548 13 H 2.160649 3.407365 3.893179 3.414583 2.156781 14 H 4.822952 4.575891 3.419303 2.176542 2.668134 15 O 4.808665 3.903260 3.043836 3.350052 4.371375 16 O 5.120723 4.325041 2.944539 2.488589 3.711912 17 S 4.964874 3.884086 2.697710 3.017795 4.325406 18 H 4.806426 4.310334 3.058334 2.162163 3.046972 19 H 4.393383 3.171907 2.151344 2.923409 4.223505 6 7 8 9 10 6 C 0.000000 7 H 4.824386 0.000000 8 H 2.160435 4.715398 0.000000 9 H 3.407015 2.401415 2.480775 0.000000 10 C 4.289910 1.103973 4.665792 2.724976 0.000000 11 C 3.790246 4.013211 5.394429 4.700521 2.930349 12 H 2.153653 5.543845 4.303350 4.973787 4.662316 13 H 1.088382 5.892509 2.488105 4.304743 5.378235 14 H 4.043832 4.984204 5.889687 5.527278 3.936551 15 O 5.007608 2.964089 5.654336 4.232206 2.659613 16 O 4.875228 3.625634 6.183617 4.986215 2.637350 17 S 5.145618 2.440814 5.909468 4.230465 1.836056 18 H 4.296230 4.402299 5.874042 5.145108 3.304830 19 H 4.817119 1.769240 5.266030 3.362605 1.106007 11 12 13 14 15 11 C 0.000000 12 H 2.694865 0.000000 13 H 4.655792 2.478868 0.000000 14 H 1.110650 2.447063 4.732665 0.000000 15 O 3.405653 4.983134 5.952387 3.810248 0.000000 16 O 1.434457 4.015701 5.819065 2.014579 2.612587 17 S 2.740213 4.936869 6.177108 3.434677 1.458720 18 H 1.111302 3.155593 5.122322 1.812562 4.326715 19 H 3.073134 5.016333 5.887057 4.168835 3.579015 16 17 18 19 16 O 0.000000 17 S 1.671972 0.000000 18 H 2.018443 3.387867 0.000000 19 H 2.822635 2.425313 3.061134 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 -2.823366 -0.914182 0.155676 2 6 0 -1.608949 -1.421593 -0.306975 3 6 0 -0.509625 -0.567241 -0.492449 4 6 0 -0.635853 0.804770 -0.202956 5 6 0 -1.859727 1.302788 0.269519 6 6 0 -2.950125 0.449630 0.443949 7 1 0 0.839687 -2.205160 -0.921375 8 1 0 -3.672273 -1.581336 0.298476 9 1 0 -1.511135 -2.484757 -0.518566 10 6 0 0.796270 -1.102570 -0.955527 11 6 0 0.504433 1.760083 -0.401456 12 1 0 -1.960533 2.361435 0.506629 13 1 0 -3.896277 0.843143 0.810718 14 1 0 0.466278 2.609200 0.313449 15 8 0 1.795175 -0.763809 1.485982 16 8 0 1.818692 1.214638 -0.220126 17 16 0 2.114335 -0.397418 0.110570 18 1 0 0.514090 2.154288 -1.440446 19 1 0 1.001512 -0.814865 -2.003550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720325 0.7881829 0.6593929 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.335389420935 -1.727552740152 0.294185276512 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 -3.040472810233 -2.686421424874 -0.580098778596 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 -0.963051115537 -1.071929553950 -0.930594086425 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 -1.201587423965 1.520794023135 -0.383531262707 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 -3.514375185743 2.461912959492 0.509317162045 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 -5.574927741650 0.849676782543 0.838942665998 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 1.586779233506 -4.167148906898 -1.741146835614 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 -6.939590700584 -2.988291304672 0.564037633398 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 -2.855631388651 -4.695510439248 -0.979947048622 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.504731450571 -2.083556022824 -1.805684157510 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.953240305012 3.326075105811 -0.758641939171 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.704869714533 4.462465019561 0.957390756459 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.362896968981 1.593309051680 1.532034185898 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.881137638709 4.930672991437 0.592332614737 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.392390013730 -1.443390185558 2.808099962575 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 43 - 46 3.436829830483 2.295333112428 -0.415977224226 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S17 Shell 17 SPD 6 bf 47 - 55 3.995514540347 -0.751011081223 0.208947387363 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H18 Shell 18 S 6 bf 56 - 56 0.971488699933 4.071014735143 -2.722049197128 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.892583456215 -1.539872037480 -3.786161494597 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 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 344.5173276496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772085538464E-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 -- -0.92022 -0.86487 -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 -0.32349 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 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.03879 0.31537 -0.19851 -0.10297 0.37633 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 -0.16515 0.21081 0.25503 6 1PX 0.03219 -0.00439 0.03384 0.14503 -0.12125 7 1PY 0.03039 0.12373 -0.04253 0.00398 0.00504 8 1PZ -0.00084 0.02151 -0.01828 -0.04452 0.03820 9 3 C 1S 0.19459 0.34955 -0.04126 0.38892 -0.09613 10 1PX 0.05638 -0.10114 0.08503 0.08822 -0.08683 11 1PY 0.01968 0.05662 0.05001 -0.11831 -0.14886 12 1PZ 0.00798 0.03381 -0.01974 -0.05006 0.00392 13 4 C 1S 0.15492 0.37769 0.06915 -0.05800 -0.39549 14 1PX 0.04274 -0.07701 0.13682 0.08761 -0.02960 15 1PY -0.03902 -0.05921 0.06419 -0.17606 -0.09000 16 1PZ -0.00762 0.00820 -0.02403 -0.06268 0.00663 17 5 C 1S 0.05698 0.34202 -0.09844 -0.30886 -0.19519 18 1PX 0.02430 0.02682 0.05761 0.04202 -0.16309 19 1PY -0.02306 -0.11713 0.05821 0.02392 -0.04633 20 1PZ -0.00958 -0.03182 -0.00511 -0.00848 0.04528 21 6 C 1S 0.03573 0.31780 -0.18350 -0.29510 0.18292 22 1PX 0.02044 0.11108 -0.03774 -0.04991 -0.04416 23 1PY -0.00580 -0.04053 0.03610 -0.03471 -0.14213 24 1PZ -0.00692 -0.04203 0.01860 0.00900 -0.01203 25 7 H 1S 0.08334 0.02787 -0.00766 0.19464 -0.01519 26 8 H 1S 0.00835 0.08981 -0.06508 -0.03932 0.15806 27 9 H 1S 0.02612 0.09300 -0.05304 0.10819 0.10444 28 10 C 1S 0.23714 0.08122 0.03031 0.44594 -0.06242 29 1PX 0.02370 -0.08406 0.00719 -0.09486 0.03071 30 1PY 0.05883 0.02476 0.04057 0.01499 -0.02363 31 1PZ 0.07847 -0.00228 -0.01661 0.01393 -0.00403 32 11 C 1S 0.13840 0.17025 0.36038 -0.16161 -0.27356 33 1PX 0.03383 -0.04593 0.14918 -0.02107 0.20558 34 1PY -0.07554 -0.04641 -0.08137 -0.02183 -0.00200 35 1PZ 0.01620 0.00656 0.01616 -0.02700 0.00386 36 12 H 1S 0.01624 0.10327 -0.01907 -0.13358 -0.10112 37 13 H 1S 0.00741 0.09044 -0.05955 -0.11857 0.07468 38 14 H 1S 0.04192 0.06478 0.13037 -0.08932 -0.12505 39 15 O 1S 0.47865 -0.25618 -0.33196 -0.23447 -0.09934 40 1PX 0.03301 -0.02938 -0.03627 -0.03362 -0.00042 41 1PY 0.07720 -0.02921 -0.00917 -0.03139 0.01705 42 1PZ -0.26287 0.10950 0.11417 0.04292 0.01597 43 16 O 1S 0.28673 0.04791 0.62551 -0.17041 0.43313 44 1PX -0.06856 -0.05934 -0.19118 0.05576 0.05898 45 1PY -0.12484 0.03424 -0.00037 -0.04988 -0.09656 46 1PZ 0.03411 -0.02236 -0.02811 -0.01729 0.01974 47 17 S 1S 0.57343 -0.16797 -0.05308 0.02657 0.08319 48 1PX -0.18069 0.00706 -0.02524 -0.06851 0.01271 49 1PY 0.00904 0.03233 0.17733 -0.05010 0.14033 50 1PZ 0.17271 -0.12592 -0.18234 -0.16481 -0.05021 51 1D 0 0.04641 -0.02785 -0.04170 -0.02202 -0.01828 52 1D+1 -0.00803 0.01165 0.01764 0.02248 0.00243 53 1D-1 -0.03036 0.01489 0.01053 0.01860 -0.00604 54 1D+2 -0.01175 0.00535 -0.01145 0.00946 -0.02365 55 1D-2 0.00447 -0.00419 -0.01567 0.00949 -0.00717 56 18 H 1S 0.04505 0.06659 0.13794 -0.06156 -0.12117 57 19 H 1S 0.08259 0.03725 0.02935 0.18717 -0.02673 6 7 8 9 10 O O O O O Eigenvalues -- -0.92022 -0.86487 -0.80820 -0.78447 -0.70461 1 1 C 1S 0.16989 0.27188 0.26244 -0.05529 0.20894 2 1PX 0.10191 -0.13743 -0.02775 0.15717 -0.07409 3 1PY -0.15995 0.06583 -0.10308 -0.21822 -0.12488 4 1PZ -0.06101 0.05362 -0.00962 -0.08698 -0.00472 5 2 C 1S 0.34550 -0.12298 -0.03929 0.32047 -0.14930 6 1PX -0.05210 -0.13262 -0.23152 -0.06171 -0.21539 7 1PY -0.00055 -0.06397 0.00272 -0.18307 -0.01257 8 1PZ 0.01351 0.02908 0.07558 -0.01227 0.05117 9 3 C 1S 0.07487 -0.19303 -0.16118 -0.25311 -0.12622 10 1PX -0.15117 0.19073 -0.00128 -0.08265 0.11633 11 1PY -0.03962 -0.07801 0.20601 -0.26094 0.12343 12 1PZ 0.03226 -0.07523 0.05512 -0.01390 -0.05461 13 4 C 1S 0.02668 -0.18255 0.23771 -0.13985 0.16362 14 1PX 0.12862 0.17100 0.06497 -0.14600 -0.15110 15 1PY 0.00847 0.14585 0.07411 0.30332 0.05241 16 1PZ -0.04357 -0.03747 -0.00946 0.10266 0.05283 17 5 C 1S -0.30931 -0.13756 -0.13251 0.31338 0.11178 18 1PX 0.11909 -0.12390 0.21327 0.04147 0.23510 19 1PY 0.02668 0.02520 -0.00371 0.18038 0.01847 20 1PZ -0.03193 0.04042 -0.06724 0.02102 -0.07044 21 6 C 1S -0.28323 0.24967 -0.17778 -0.18814 -0.20468 22 1PX -0.04486 -0.12301 -0.02666 0.12723 0.08329 23 1PY -0.14700 -0.12008 -0.20098 0.17250 -0.14030 24 1PZ -0.01337 0.01473 -0.02881 -0.00642 -0.05255 25 7 H 1S -0.10167 0.17163 -0.11248 0.12374 0.16664 26 8 H 1S 0.08225 0.16479 0.16596 -0.02445 0.17948 27 9 H 1S 0.15213 -0.02695 -0.04108 0.24963 -0.07715 28 10 C 1S -0.26097 0.32737 -0.12669 0.09284 0.24588 29 1PX -0.08939 0.08035 0.17920 0.12733 0.02550 30 1PY -0.02482 -0.04384 0.10276 -0.13029 -0.09301 31 1PZ 0.00390 -0.04209 0.05289 -0.02629 -0.19549 32 11 C 1S 0.29791 0.32565 0.02519 0.07285 -0.19853 33 1PX 0.03504 0.01379 -0.24014 -0.03427 0.01501 34 1PY 0.03577 0.08800 -0.06867 0.12857 -0.10315 35 1PZ -0.00675 -0.03950 0.00160 0.02827 0.04952 36 12 H 1S -0.13454 -0.03367 -0.08268 0.24651 0.03862 37 13 H 1S -0.13803 0.15177 -0.11404 -0.11385 -0.18172 38 14 H 1S 0.13761 0.16293 -0.01151 0.10598 -0.12044 39 15 O 1S 0.29132 -0.02800 -0.32223 -0.11935 0.30767 40 1PX 0.02086 -0.01789 0.00584 0.01219 -0.03204 41 1PY 0.00053 -0.04205 0.04364 -0.00282 -0.06217 42 1PZ -0.00101 -0.01523 -0.08310 -0.04582 0.17356 43 16 O 1S -0.03996 -0.24067 -0.19236 -0.00990 0.20683 44 1PX -0.14976 -0.16740 0.10767 0.03656 0.05964 45 1PY 0.20093 0.15140 -0.28473 -0.01874 0.09293 46 1PZ -0.02208 -0.06620 0.04775 0.01340 -0.01928 47 17 S 1S -0.22250 0.00795 0.35015 0.15180 -0.29712 48 1PX 0.05610 -0.07148 -0.02058 0.00507 -0.00106 49 1PY -0.06077 -0.17852 0.09499 -0.02702 -0.02839 50 1PZ 0.18549 -0.07081 -0.11444 -0.05805 -0.01108 51 1D 0 0.02961 0.01207 -0.02341 -0.00319 0.00671 52 1D+1 -0.02319 0.01484 0.01149 0.00597 0.00561 53 1D-1 -0.01078 0.01948 0.00233 0.00736 0.00314 54 1D+2 0.01404 0.02817 -0.01680 -0.00665 -0.00350 55 1D-2 -0.00424 0.01284 -0.00616 0.00657 0.00744 56 18 H 1S 0.13886 0.18010 -0.00248 0.04490 -0.14362 57 19 H 1S -0.13012 0.17204 -0.05210 0.05156 0.21435 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 0.06558 -0.14798 0.07908 2 1PX 0.22498 0.03895 -0.20314 0.18026 0.23963 3 1PY 0.13195 0.28149 0.05882 0.11931 0.02101 4 1PZ -0.03986 0.01490 0.11122 -0.00573 -0.06155 5 2 C 1S -0.05146 -0.00922 -0.09740 0.13781 -0.03218 6 1PX -0.07155 0.15452 0.18526 -0.02239 -0.17049 7 1PY 0.23884 0.15509 0.04443 -0.19493 0.21819 8 1PZ 0.07877 -0.06581 0.01954 0.01270 0.09289 9 3 C 1S -0.07893 -0.03206 0.09504 -0.20782 0.04331 10 1PX -0.16264 -0.18184 0.04099 -0.06433 0.13270 11 1PY 0.08479 -0.15881 -0.16587 0.03850 -0.02861 12 1PZ 0.10264 -0.07646 0.10404 0.10114 -0.04450 13 4 C 1S -0.06494 -0.00213 0.01755 0.16385 -0.19064 14 1PX -0.20310 -0.11451 -0.07735 0.15201 0.15283 15 1PY -0.14763 0.17592 0.05878 0.09813 -0.03090 16 1PZ 0.05722 -0.03260 0.22020 0.10862 0.04629 17 5 C 1S 0.00090 -0.12163 0.00704 -0.13435 0.03478 18 1PX 0.01971 0.12981 0.21959 0.02461 -0.20398 19 1PY -0.24668 -0.14400 0.06624 -0.25654 0.05530 20 1PZ -0.04393 -0.11213 0.03011 0.01152 0.12435 21 6 C 1S -0.07062 0.06367 -0.04029 0.15707 -0.04716 22 1PX 0.28186 -0.00381 -0.09869 -0.02985 0.26674 23 1PY -0.09113 -0.20506 -0.17961 0.03639 0.00374 24 1PZ -0.09967 -0.06065 0.04065 0.05136 -0.05667 25 7 H 1S 0.06034 0.13207 0.12071 0.12924 -0.15147 26 8 H 1S -0.17747 -0.15631 0.12502 -0.22502 -0.10413 27 9 H 1S -0.18727 -0.08267 -0.06589 0.20310 -0.19393 28 10 C 1S 0.02795 0.04666 0.00636 0.02160 0.05164 29 1PX 0.25741 -0.01491 -0.13105 0.19419 -0.12620 30 1PY -0.07228 -0.18338 -0.18475 -0.16202 0.24042 31 1PZ 0.03626 -0.22013 0.22633 -0.06393 -0.09487 32 11 C 1S -0.00887 0.10827 -0.03831 0.00487 0.06933 33 1PX 0.26723 -0.22737 0.03944 -0.07681 -0.02052 34 1PY 0.09817 0.26261 0.11285 -0.28912 0.10194 35 1PZ -0.03250 -0.06343 0.41931 0.29162 0.28530 36 12 H 1S -0.16148 -0.17346 0.04323 -0.24558 0.09339 37 13 H 1S -0.23487 -0.02919 0.00273 0.12028 -0.19924 38 14 H 1S 0.01759 0.16264 0.21603 -0.02958 0.21915 39 15 O 1S -0.15090 0.08031 -0.18415 0.08038 0.07078 40 1PX 0.01715 0.08873 0.01840 -0.08536 -0.08766 41 1PY -0.08366 0.06951 0.02760 -0.01786 0.15116 42 1PZ -0.15826 0.10458 -0.16156 0.10318 0.14084 43 16 O 1S 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1S 0.00000 0.00000 1.86245 44 1PX 0.00000 0.00000 0.00000 1.38015 45 1PY 0.00000 0.00000 0.00000 0.00000 1.46547 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.87779 47 17 S 1S 0.00000 1.83438 48 1PX 0.00000 0.00000 1.07473 49 1PY 0.00000 0.00000 0.00000 0.73856 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.76695 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.09151 52 1D+1 0.00000 0.09337 53 1D-1 0.00000 0.00000 0.10801 54 1D+2 0.00000 0.00000 0.00000 0.05200 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.01775 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86077 57 19 H 1S 0.00000 0.80712 Gross orbital populations: 1 1 1 C 1S 1.10528 2 1PX 1.02436 3 1PY 1.00492 4 1PZ 0.97658 5 2 C 1S 1.10822 6 1PX 0.98561 7 1PY 1.06835 8 1PZ 1.03208 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 0.81078 26 8 H 1S 0.85443 27 9 H 1S 0.84620 28 10 C 1S 1.13317 29 1PX 1.11515 30 1PY 1.18802 31 1PZ 1.17272 32 11 C 1S 1.09685 33 1PX 0.80120 34 1PY 0.99358 35 1PZ 1.11933 36 12 H 1S 0.85289 37 13 H 1S 0.85009 38 14 H 1S 0.85355 39 15 O 1S 1.88394 40 1PX 1.77186 41 1PY 1.65136 42 1PZ 1.36799 43 16 O 1S 1.86245 44 1PX 1.38015 45 1PY 1.46547 46 1PZ 1.87779 47 17 S 1S 1.83438 48 1PX 1.07473 49 1PY 0.73856 50 1PZ 0.76695 51 1D 0 0.09151 52 1D+1 0.09337 53 1D-1 0.10801 54 1D+2 0.05200 55 1D-2 0.01775 56 18 H 1S 0.86077 57 19 H 1S 0.80712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111144 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 4.111335 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125185 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164452 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.810779 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854431 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846203 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609072 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010964 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850090 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853548 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.675147 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585865 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.777255 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860769 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.807122 Mulliken charges: 1 1 C -0.111144 2 C -0.194253 3 C 0.100499 4 C -0.111335 5 C -0.125185 6 C -0.164452 7 H 0.189221 8 H 0.145569 9 H 0.153797 10 C -0.609072 11 C -0.010964 12 H 0.147115 13 H 0.149910 14 H 0.146452 15 O -0.675147 16 O -0.585865 17 S 1.222745 18 H 0.139231 19 H 0.192878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034425 2 C -0.040456 3 C 0.100499 4 C -0.111335 5 C 0.021930 6 C -0.014542 10 C -0.226972 11 C 0.274719 15 O -0.675147 16 O -0.585865 17 S 1.222745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6182 Y= 0.1604 Z= -3.7748 Tot= 3.8284 N-N= 3.445173276496D+02 E-N=-6.173566525713D+02 KE=-3.445380902319D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160609 -0.946827 2 O -1.103385 -1.079026 3 O -1.066611 -0.930384 4 O -0.999370 -0.990447 5 O -0.981917 -0.939558 6 O -0.920225 -0.884580 7 O -0.864865 -0.843801 8 O -0.808200 -0.729557 9 O -0.784474 -0.773741 10 O -0.704612 -0.677342 11 O -0.649153 -0.585669 12 O -0.614001 -0.546837 13 O -0.605539 -0.563887 14 O -0.579896 -0.574334 15 O -0.567238 -0.527850 16 O -0.547352 -0.484165 17 O -0.528227 -0.507408 18 O -0.526357 -0.456182 19 O -0.514898 -0.487311 20 O -0.490340 -0.426836 21 O -0.477017 -0.449570 22 O -0.468103 -0.387542 23 O -0.447663 -0.433636 24 O -0.439972 -0.360082 25 O -0.406692 -0.299239 26 O -0.398219 -0.294305 27 O -0.359301 -0.384731 28 O -0.351575 -0.381443 29 O -0.323495 -0.280616 30 V 0.000628 -0.244948 31 V 0.004607 -0.274503 32 V 0.011890 -0.160607 33 V 0.030059 -0.154397 34 V 0.053171 -0.121430 35 V 0.090117 -0.236918 36 V 0.115166 -0.137759 37 V 0.123885 -0.211236 38 V 0.138619 -0.195341 39 V 0.160813 -0.229686 40 V 0.169830 -0.217477 41 V 0.174435 -0.173058 42 V 0.178791 -0.214515 43 V 0.181033 -0.221548 44 V 0.188142 -0.220750 45 V 0.193079 -0.243343 46 V 0.200373 -0.248417 47 V 0.202285 -0.261655 48 V 0.209571 -0.247697 49 V 0.211051 -0.232302 50 V 0.216526 -0.130270 51 V 0.220709 -0.229564 52 V 0.222612 -0.147359 53 V 0.223793 -0.208098 54 V 0.227153 -0.189568 55 V 0.237559 -0.121035 56 V 0.241779 -0.103812 57 V 0.274405 -0.031708 Total kinetic energy from orbitals=-3.445380902319D+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 0.000059248 0.000033754 0.000099639 2 6 0.000042354 0.000026686 0.000033310 3 6 0.000020442 -0.000043358 -0.000045469 4 6 -0.000026286 -0.000000837 -0.000070796 5 6 0.000027785 -0.000038380 -0.000018111 6 6 0.000034273 0.000034783 0.000064012 7 1 0.000002037 0.000006597 -0.000018083 8 1 -0.000002757 0.000014128 0.000014298 9 1 0.000003390 0.000005530 0.000004401 10 6 0.000014007 -0.000084106 -0.000065946 11 6 -0.000134095 0.000024836 -0.000184880 12 1 0.000001888 -0.000005850 -0.000002720 13 1 -0.000000872 0.000005072 0.000010953 14 1 -0.000058516 -0.000153892 0.000127204 15 8 -0.000109119 0.000198521 -0.000022887 16 8 0.000216336 0.000117998 0.000249577 17 16 -0.000073973 -0.000020056 0.000052519 18 1 -0.000021066 -0.000099080 -0.000211131 19 1 0.000004925 -0.000022346 -0.000015891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249577 RMS 0.000082200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263532 RMS 0.000093772 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 0.06618 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 --- 0.92149 RFO step: Lambda=-2.14072924D-05 EMin= 1.07683295D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00690195 RMS(Int)= 0.00002383 Iteration 2 RMS(Cart)= 0.00002897 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 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 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.66052 -0.00002 0.00000 0.00022 0.00021 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 2.83602 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 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R14 3.46964 0.00010 0.00000 0.00051 0.00051 3.47015 R15 2.09005 -0.00003 0.00000 -0.00008 -0.00008 2.08997 R16 2.09882 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R17 2.71073 -0.00023 0.00000 -0.00075 -0.00075 2.70998 R18 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R19 2.75658 -0.00009 0.00000 -0.00010 -0.00010 2.75648 R20 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 A1 2.09615 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 2.09886 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 2.10540 A9 2.08764 -0.00007 0.00000 0.00101 0.00100 2.08864 A10 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08650 A11 2.12353 -0.00007 0.00000 0.00072 0.00071 2.12423 A12 2.07293 0.00007 0.00000 -0.00061 -0.00061 2.07233 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 2.09480 0.00000 0.00000 0.00004 0.00004 2.09485 A19 1.96587 -0.00005 0.00000 -0.00012 -0.00012 1.96575 A20 1.88778 0.00022 0.00000 0.00292 0.00291 1.89068 A21 1.94422 -0.00007 0.00000 -0.00113 -0.00113 1.94310 A22 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A23 1.85649 0.00003 0.00000 -0.00052 -0.00052 1.85597 A24 1.89345 -0.00018 0.00000 -0.00164 -0.00164 1.89181 A25 1.95565 0.00004 0.00000 0.00049 0.00049 1.95613 A26 2.02347 0.00023 0.00000 0.00176 0.00175 2.02522 A27 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A28 1.81400 -0.00003 0.00000 0.00006 0.00007 1.81407 A29 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A30 1.81842 -0.00017 0.00000 -0.00132 -0.00132 1.81711 A31 2.15751 0.00002 0.00000 0.00046 0.00045 2.15796 A32 1.86915 0.00026 0.00000 0.00176 0.00176 1.87091 A33 1.69967 -0.00009 0.00000 0.00057 0.00056 1.70023 A34 1.97140 -0.00016 0.00000 -0.00119 -0.00119 1.97022 D1 -0.00557 -0.00007 0.00000 -0.00247 -0.00247 -0.00804 D2 3.12878 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 0.00108 0.00108 -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 3.11755 0.00008 0.00000 0.00621 0.00621 3.12376 D11 -3.12890 -0.00002 0.00000 -0.00180 -0.00180 -3.13069 D12 -0.01681 0.00002 0.00000 0.00306 0.00305 -0.01375 D13 0.00124 0.00003 0.00000 0.00135 0.00135 0.00260 D14 -3.12780 0.00008 0.00000 0.00626 0.00626 -3.12154 D15 -3.11116 -0.00001 0.00000 -0.00342 -0.00342 -3.11458 D16 0.04298 0.00004 0.00000 0.00148 0.00148 0.04447 D17 -0.20595 -0.00006 0.00000 -0.00931 -0.00931 -0.21526 D18 -2.32535 -0.00024 0.00000 -0.01169 -0.01170 -2.33705 D19 1.87846 -0.00011 0.00000 -0.01085 -0.01085 1.86761 D20 2.90616 -0.00002 0.00000 -0.00449 -0.00449 2.90168 D21 0.78676 -0.00020 0.00000 -0.00687 -0.00687 0.77989 D22 -1.29261 -0.00007 0.00000 -0.00602 -0.00602 -1.29864 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 -0.00410 -0.00409 -0.02890 D27 -2.61855 0.00001 0.00000 0.00503 0.00503 -2.61351 D28 -0.54034 0.00017 0.00000 0.00679 0.00679 -0.53355 D29 1.52769 0.00003 0.00000 0.00560 0.00560 1.53328 D30 0.53550 0.00006 0.00000 0.00989 0.00989 0.54540 D31 2.61371 0.00022 0.00000 0.01165 0.01165 2.62536 D32 -1.60145 0.00009 0.00000 0.01046 0.01046 -1.59099 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 1.00431 0.00001 0.00000 0.00426 0.00427 1.00857 D38 -1.03467 0.00014 0.00000 0.00479 0.00480 -1.02988 D39 -1.14629 -0.00011 0.00000 0.00231 0.00231 -1.14397 D40 3.09792 0.00003 0.00000 0.00284 0.00284 3.10076 D41 3.11553 -0.00006 0.00000 0.00366 0.00366 3.11918 D42 1.07655 0.00007 0.00000 0.00419 0.00419 1.08073 D43 0.05649 -0.00021 0.00000 -0.00860 -0.00860 0.04790 D44 2.21061 -0.00004 0.00000 -0.00684 -0.00684 2.20377 D45 -2.07451 -0.00010 0.00000 -0.00754 -0.00754 -2.08205 D46 0.65243 0.00001 0.00000 0.00281 0.00280 0.65523 D47 -1.30468 -0.00019 0.00000 0.00090 0.00090 -1.30378 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036096 0.001800 NO RMS Displacement 0.006901 0.001200 NO Predicted change in Energy=-1.073649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820770 -1.069305 0.069237 2 6 0 1.587345 -1.392073 0.635613 3 6 0 0.535229 -0.461601 0.618868 4 6 0 0.727769 0.797926 0.019710 5 6 0 1.969125 1.107474 -0.556932 6 6 0 3.012966 0.181873 -0.527925 7 1 0 -0.890187 -1.882720 1.416614 8 1 0 3.633241 -1.794355 0.086148 9 1 0 1.438630 -2.370351 1.088932 10 6 0 -0.788342 -0.805122 1.199520 11 6 0 -0.356438 1.835431 -0.001435 12 1 0 2.121134 2.076113 -1.032048 13 1 0 3.973608 0.430161 -0.975230 14 1 0 -0.289984 2.490355 -0.895577 15 8 0 -1.826704 -0.971279 -1.245417 16 8 0 -1.701610 1.339576 -0.035653 17 16 0 -2.091259 -0.285397 0.014457 18 1 0 -0.321689 2.461264 0.915779 19 1 0 -0.956827 -0.277592 2.156853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395098 0.000000 3 C 2.427983 1.404637 0.000000 4 C 2.805292 2.431934 1.408003 0.000000 5 C 2.419867 2.795649 2.429108 1.403318 0.000000 6 C 1.399638 2.421470 2.805062 2.429311 1.395415 7 H 4.030915 2.643646 2.165130 3.428554 4.583864 8 H 1.089078 2.156254 3.414338 3.894369 3.406383 9 H 2.154718 1.088414 2.163428 3.418559 3.884014 10 C 3.791177 2.511253 1.485598 2.502060 3.787713 11 C 4.305478 3.821113 2.540906 1.500789 2.499349 12 H 3.405287 3.885143 3.417691 2.163660 1.089543 13 H 2.160635 3.407286 3.893435 3.414766 2.156774 14 H 4.824815 4.576259 3.418854 2.176668 2.670321 15 O 4.830833 3.920596 3.051894 3.354991 4.382185 16 O 5.125001 4.327786 2.945520 2.489645 3.714822 17 S 4.974490 3.891362 2.700889 3.020023 4.330508 18 H 4.801730 4.309421 3.060328 2.161249 3.041292 19 H 4.388074 3.166868 2.150695 2.926087 4.224244 6 7 8 9 10 6 C 0.000000 7 H 4.824767 0.000000 8 H 2.160394 4.715862 0.000000 9 H 3.406847 2.401780 2.480658 0.000000 10 C 4.290473 1.103956 4.665680 2.724257 0.000000 11 C 3.790030 4.015021 5.394494 4.701040 2.932806 12 H 2.153521 5.544038 4.303180 4.973471 4.663310 13 H 1.088376 5.892948 2.488141 4.304619 5.378812 14 H 4.046447 4.982996 5.891877 5.527463 3.936745 15 O 5.026625 2.965501 5.679923 4.250765 2.661489 16 O 4.879532 3.626386 6.188457 4.988924 2.638075 17 S 5.154186 2.441323 5.920473 4.238119 1.836323 18 H 4.289502 4.409561 5.868566 5.145213 3.311729 19 H 4.814394 1.768850 5.259003 3.355341 1.105967 11 12 13 14 15 11 C 0.000000 12 H 2.694152 0.000000 13 H 4.655358 2.478719 0.000000 14 H 1.110330 2.450247 4.735922 0.000000 15 O 3.403938 4.991748 5.973329 3.803525 0.000000 16 O 1.434061 4.018540 5.823911 2.014064 2.611365 17 S 2.740031 4.941271 6.186608 3.431844 1.458666 18 H 1.110926 3.147977 5.113792 1.811867 4.326452 19 H 3.079535 5.018253 5.883880 4.174151 3.579572 16 17 18 19 16 O 0.000000 17 S 1.671787 0.000000 18 H 2.016827 3.389382 0.000000 19 H 2.824361 2.424224 3.073271 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 -2.829006 -0.912955 0.154423 2 6 0 -1.612979 -1.422987 -0.301037 3 6 0 -0.511649 -0.570605 -0.484135 4 6 0 -0.637277 0.802245 -0.197826 5 6 0 -1.861983 1.302251 0.270563 6 6 0 -2.954737 0.451304 0.440739 7 1 0 0.836905 -2.211152 -0.905792 8 1 0 -3.679821 -1.578441 0.293462 9 1 0 -1.516278 -2.486429 -0.511712 10 6 0 0.793306 -1.108833 -0.947173 11 6 0 0.501929 1.757904 -0.401034 12 1 0 -1.962580 2.361590 0.504624 13 1 0 -3.902021 0.846976 0.802209 14 1 0 0.468062 2.605913 0.314903 15 8 0 1.811987 -0.754056 1.485920 16 8 0 1.817854 1.214080 -0.230364 17 16 0 2.118290 -0.395828 0.105501 18 1 0 0.504829 2.153417 -1.439166 19 1 0 0.993910 -0.828759 -1.998115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9766742 0.7856818 0.6574192 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 344.4175324856 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\endo\products_pm6_endo_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001481 -0.000731 -0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772248119017E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 -0.000002467 -0.000041525 -0.000033086 2 6 0.000027502 0.000083208 0.000169977 3 6 -0.000059874 0.000052876 -0.000008975 4 6 -0.000050810 -0.000150767 0.000101769 5 6 0.000023398 0.000087656 0.000164668 6 6 0.000006369 0.000004414 -0.000017733 7 1 -0.000010489 -0.000004189 -0.000103728 8 1 0.000001910 0.000008312 0.000021171 9 1 -0.000019981 -0.000027968 -0.000050395 10 6 0.000012032 0.000057370 -0.000311047 11 6 -0.000099371 -0.000059483 -0.000288373 12 1 -0.000028042 -0.000022238 -0.000076778 13 1 -0.000002634 0.000002634 -0.000004039 14 1 0.000031701 -0.000086824 -0.000048258 15 8 0.000010204 0.000130641 0.000042943 16 8 0.000088684 0.000007545 0.000296481 17 16 0.000024712 -0.000134045 0.000083065 18 1 0.000040222 0.000079697 0.000000423 19 1 0.000006935 0.000012688 0.000061914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311047 RMS 0.000093616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178576 RMS 0.000057158 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= -1.63D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 5.0454D-01 1.1273D-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 --- 0.02552 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 --- 0.21103 0.21694 0.22000 0.22644 0.23617 Eigenvalues --- 0.24406 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33034 0.33246 0.34522 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37594 0.39523 0.40648 Eigenvalues --- 0.41478 0.44350 0.45289 0.45804 0.46259 Eigenvalues --- 0.92109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44832310D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08205 -1.08205 Iteration 1 RMS(Cart)= 0.01384198 RMS(Int)= 0.00010896 Iteration 2 RMS(Cart)= 0.00012942 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002391 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 -0.00006 2.63630 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05806 0.00000 -0.00004 -0.00002 -0.00005 2.05801 R4 2.65438 -0.00002 0.00013 -0.00004 0.00008 2.65446 R5 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05683 R6 2.66074 -0.00015 0.00023 -0.00030 -0.00008 2.66066 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 -0.00007 -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 2.08618 -0.00002 -0.00003 -0.00009 -0.00013 2.08605 R14 3.47015 -0.00018 0.00055 -0.00172 -0.00116 3.46899 R15 2.08997 0.00006 -0.00008 0.00038 0.00030 2.09027 R16 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R17 2.70998 -0.00007 -0.00081 -0.00048 -0.00129 2.70869 R18 2.09935 0.00005 -0.00077 0.00040 -0.00037 2.09897 R19 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75616 R20 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 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 0.00004 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 2.10540 -0.00001 -0.00068 -0.00153 -0.00217 2.10324 A9 2.08864 -0.00002 0.00108 0.00168 0.00268 2.09132 A10 2.08650 0.00002 -0.00018 -0.00009 -0.00025 2.08624 A11 2.12423 0.00003 0.00076 0.00185 0.00253 2.12676 A12 2.07233 -0.00005 -0.00066 -0.00175 -0.00236 2.06997 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 1.96575 -0.00005 -0.00013 -0.00122 -0.00134 1.96442 A20 1.89068 0.00015 0.00315 0.00352 0.00662 1.89730 A21 1.94310 -0.00004 -0.00122 -0.00053 -0.00174 1.94136 A22 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A23 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85560 A24 1.89181 -0.00007 -0.00177 -0.00066 -0.00243 1.88938 A25 1.95613 -0.00003 0.00053 -0.00083 -0.00028 1.95585 A26 2.02522 0.00004 0.00190 0.00149 0.00328 2.02851 A27 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A28 1.81407 0.00006 0.00007 0.00063 0.00074 1.81480 A29 1.90786 0.00002 -0.00021 -0.00001 -0.00023 1.90763 A30 1.81711 -0.00004 -0.00143 -0.00016 -0.00156 1.81555 A31 2.15796 -0.00002 0.00048 0.00031 0.00069 2.15864 A32 1.87091 0.00005 0.00190 0.00050 0.00241 1.87332 A33 1.70023 -0.00002 0.00061 0.00036 0.00090 1.70113 A34 1.97022 -0.00011 -0.00128 -0.00199 -0.00327 1.96695 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 -0.00121 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 -0.00821 D13 0.00260 0.00002 0.00147 0.00154 0.00301 0.00560 D14 -3.12154 0.00001 0.00677 0.00116 0.00793 -3.11361 D15 -3.11458 0.00004 -0.00370 0.00150 -0.00221 -3.11679 D16 0.04447 0.00003 0.00161 0.00111 0.00271 0.04718 D17 -0.21526 -0.00005 -0.01008 -0.00925 -0.01933 -0.23460 D18 -2.33705 -0.00008 -0.01266 -0.00908 -0.02176 -2.35880 D19 1.86761 -0.00005 -0.01174 -0.01018 -0.02191 1.84570 D20 2.90168 -0.00007 -0.00486 -0.00918 -0.01405 2.88763 D21 0.77989 -0.00010 -0.00743 -0.00901 -0.01647 0.76342 D22 -1.29864 -0.00008 -0.00652 -0.01011 -0.01663 -1.31526 D23 -0.01088 -0.00001 -0.00324 0.00000 -0.00324 -0.01412 D24 3.12962 -0.00005 0.00071 -0.00449 -0.00379 3.12583 D25 3.11378 0.00000 -0.00838 0.00041 -0.00796 3.10582 D26 -0.02890 -0.00004 -0.00443 -0.00408 -0.00850 -0.03741 D27 -2.61351 0.00005 0.00545 0.01213 0.01759 -2.59592 D28 -0.53355 0.00014 0.00735 0.01342 0.02079 -0.51276 D29 1.53328 0.00008 0.00605 0.01347 0.01952 1.55280 D30 0.54540 0.00003 0.01071 0.01173 0.02245 0.56785 D31 2.62536 0.00013 0.01261 0.01302 0.02564 2.65101 D32 -1.59099 0.00007 0.01131 0.01307 0.02437 -1.56662 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 0.00159 0.00519 D37 1.00857 -0.00004 0.00462 0.00301 0.00764 1.01621 D38 -1.02988 0.00007 0.00519 0.00489 0.01010 -1.01977 D39 -1.14397 -0.00006 0.00250 0.00316 0.00566 -1.13832 D40 3.10076 0.00006 0.00308 0.00503 0.00812 3.10888 D41 3.11918 -0.00005 0.00396 0.00406 0.00800 3.12718 D42 1.08073 0.00007 0.00453 0.00593 0.01046 1.09119 D43 0.04790 -0.00015 -0.00930 -0.01794 -0.02725 0.02065 D44 2.20377 -0.00012 -0.00740 -0.01759 -0.02500 2.17877 D45 -2.08205 -0.00008 -0.00816 -0.01743 -0.02557 -2.10762 D46 0.65523 0.00000 0.00303 0.00872 0.01172 0.66695 D47 -1.30378 -0.00001 0.00098 0.00860 0.00957 -1.29421 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058136 0.001800 NO RMS Displacement 0.013837 0.001200 NO Predicted change in Energy=-1.621220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.825821 -1.065709 0.077489 2 6 0 1.590194 -1.391488 0.637230 3 6 0 0.534673 -0.464969 0.613351 4 6 0 0.726574 0.794515 0.014002 5 6 0 1.969381 1.105983 -0.558572 6 6 0 3.016491 0.184406 -0.522209 7 1 0 -0.889763 -1.893640 1.396227 8 1 0 3.640864 -1.787632 0.101212 9 1 0 1.442066 -2.369889 1.090517 10 6 0 -0.787789 -0.813367 1.193284 11 6 0 -0.355350 1.834346 -0.007919 12 1 0 2.119803 2.073288 -1.036958 13 1 0 3.978304 0.435023 -0.965670 14 1 0 -0.298119 2.476586 -0.911431 15 8 0 -1.857469 -0.950117 -1.241763 16 8 0 -1.703013 1.346156 -0.014869 17 16 0 -2.101284 -0.276492 0.028670 18 1 0 -0.304912 2.472437 0.899832 19 1 0 -0.949696 -0.299059 2.159091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395069 0.000000 3 C 2.428456 1.404682 0.000000 4 C 2.805585 2.431638 1.407958 0.000000 5 C 2.419568 2.794832 2.428927 1.403362 0.000000 6 C 1.399565 2.421170 2.805461 2.429707 1.395373 7 H 4.028661 2.641670 2.164027 3.427721 4.581887 8 H 1.089050 2.156269 3.414696 3.894634 3.406197 9 H 2.154504 1.088430 2.163278 3.418226 3.883200 10 C 3.790363 2.509626 1.485466 2.503854 3.788785 11 C 4.305515 3.821957 2.542630 1.500762 2.497620 12 H 3.404961 3.884336 3.417442 2.163531 1.089568 13 H 2.160693 3.407125 3.893827 3.415075 2.156776 14 H 4.825435 4.574503 3.416321 2.176186 2.672943 15 O 4.866928 3.951177 3.065805 3.361244 4.397622 16 O 5.131857 4.331874 2.946535 2.491592 3.720185 17 S 4.990151 3.903917 2.706593 3.023913 4.338941 18 H 4.795437 4.311648 3.068441 2.159648 3.027631 19 H 4.378967 3.156027 2.149462 2.933801 4.228575 6 7 8 9 10 6 C 0.000000 7 H 4.822603 0.000000 8 H 2.160424 4.713267 0.000000 9 H 3.406483 2.399521 2.480416 0.000000 10 C 4.290806 1.103890 4.664202 2.721318 0.000000 11 C 3.788945 4.019341 5.394475 4.702431 2.939435 12 H 2.153344 5.542057 4.302995 4.972655 4.664853 13 H 1.088370 5.890612 2.488433 4.304409 5.379145 14 H 4.048731 4.977370 5.892758 5.524886 3.936165 15 O 5.055728 2.964065 5.721597 4.282781 2.663150 16 O 4.886796 3.626133 6.196057 4.992233 2.638334 17 S 5.167932 2.439910 5.938103 4.250313 1.835710 18 H 4.276565 4.432955 5.861325 5.151351 3.334036 19 H 4.811835 1.768684 5.246328 3.339269 1.106124 11 12 13 14 15 11 C 0.000000 12 H 2.691170 0.000000 13 H 4.653594 2.478511 0.000000 14 H 1.109992 2.454537 4.739063 0.000000 15 O 3.395875 5.000162 6.004255 3.779284 0.000000 16 O 1.433378 4.023345 5.831942 2.013808 2.608064 17 S 2.739573 4.947181 6.201318 3.422664 1.458499 18 H 1.110728 3.128853 5.096773 1.811280 4.325591 19 H 3.098482 5.026389 5.881173 4.190091 3.579628 16 17 18 19 16 O 0.000000 17 S 1.671377 0.000000 18 H 2.014913 3.397423 0.000000 19 H 2.828483 2.421850 3.111699 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 -2.838390 -0.910117 0.152965 2 6 0 -1.620528 -1.424806 -0.292146 3 6 0 -0.515297 -0.576512 -0.471011 4 6 0 -0.639368 0.797813 -0.191396 5 6 0 -1.865245 1.302061 0.269455 6 6 0 -2.961754 0.455140 0.435165 7 1 0 0.830738 -2.223909 -0.867601 8 1 0 -3.692157 -1.572699 0.287489 9 1 0 -1.525140 -2.489439 -0.497424 10 6 0 0.788089 -1.122546 -0.928874 11 6 0 0.498523 1.754131 -0.398629 12 1 0 -1.963640 2.362031 0.501708 13 1 0 -3.909933 0.854743 0.789880 14 1 0 0.473427 2.595162 0.325331 15 8 0 1.838781 -0.731940 1.486875 16 8 0 1.816964 1.210955 -0.252859 17 16 0 2.124699 -0.394129 0.097144 18 1 0 0.487222 2.159439 -1.432706 19 1 0 0.982163 -0.862354 -1.986298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852012 0.7816986 0.6542972 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 344.2780856008 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\endo\products_pm6_endo_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003195 -0.001194 -0.000247 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772480435037E-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 -0.000034678 -0.000078437 -0.000082489 2 6 0.000043817 -0.000062670 0.000017123 3 6 -0.000015052 0.000244339 -0.000055125 4 6 -0.000109772 -0.000338582 0.000338744 5 6 0.000061033 0.000117611 0.000029461 6 6 -0.000019372 -0.000000272 -0.000065472 7 1 -0.000041477 -0.000141124 -0.000087025 8 1 0.000006427 0.000005774 0.000021907 9 1 0.000009556 -0.000020514 0.000010208 10 6 -0.000189734 0.000197752 -0.000252690 11 6 -0.000064674 -0.000062492 -0.000391764 12 1 0.000008470 0.000018556 -0.000010677 13 1 0.000000787 0.000004833 0.000004407 14 1 0.000128221 0.000020454 -0.000265339 15 8 0.000153049 -0.000113095 -0.000054319 16 8 -0.000059620 0.000058125 0.000518296 17 16 0.000102872 -0.000116890 0.000013110 18 1 -0.000011028 0.000234243 0.000174180 19 1 0.000031174 0.000032389 0.000137465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518296 RMS 0.000145814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307489 RMS 0.000085261 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 2.6966D-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 0.06183 0.06623 0.07171 Eigenvalues --- 0.07858 0.09400 0.10323 0.12366 0.12503 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21218 0.21715 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25805 0.31352 0.32510 0.32913 Eigenvalues --- 0.33112 0.33421 0.34853 0.34916 0.34987 Eigenvalues --- 0.35000 0.35606 0.38688 0.39692 0.40802 Eigenvalues --- 0.41478 0.44524 0.45348 0.45805 0.46262 Eigenvalues --- 0.92349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47119720D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78731 -0.76225 -0.02506 Iteration 1 RMS(Cart)= 0.01693807 RMS(Int)= 0.00019079 Iteration 2 RMS(Cart)= 0.00022068 RMS(Int)= 0.00006089 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006089 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 -0.00009 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65446 0.00009 0.00007 0.00049 0.00055 2.65501 R5 2.05683 0.00002 0.00002 0.00008 0.00010 2.05694 R6 2.66066 -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 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08655 R14 3.46899 -0.00031 -0.00090 -0.00149 -0.00235 3.46663 R15 2.09027 0.00013 0.00023 0.00048 0.00071 2.09098 R16 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R17 2.70869 0.00007 -0.00103 -0.00040 -0.00145 2.70724 R18 2.09897 0.00028 -0.00031 0.00058 0.00027 2.09924 R19 2.75616 0.00013 -0.00025 0.00016 -0.00009 2.75607 R20 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 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 0.00077 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 2.10324 -0.00005 -0.00172 -0.00112 -0.00272 2.10052 A9 2.09132 0.00002 0.00214 0.00128 0.00326 2.09458 A10 2.08624 0.00002 -0.00020 -0.00021 -0.00037 2.08587 A11 2.12676 0.00016 0.00201 0.00213 0.00393 2.13069 A12 2.06997 -0.00017 -0.00187 -0.00190 -0.00362 2.06635 A13 2.10290 -0.00002 0.00045 0.00027 0.00068 2.10358 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 1.96442 0.00001 -0.00105 -0.00062 -0.00164 1.96278 A20 1.89730 -0.00007 0.00528 0.00139 0.00658 1.90388 A21 1.94136 0.00001 -0.00140 -0.00030 -0.00169 1.93967 A22 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A23 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85548 A24 1.88938 0.00009 -0.00195 0.00039 -0.00156 1.88782 A25 1.95585 -0.00010 -0.00021 -0.00094 -0.00109 1.95477 A26 2.02851 -0.00015 0.00263 0.00084 0.00318 2.03169 A27 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A28 1.81480 0.00016 0.00058 0.00126 0.00194 1.81675 A29 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A30 1.81555 0.00001 -0.00126 -0.00132 -0.00250 1.81304 A31 2.15864 -0.00008 0.00055 -0.00060 -0.00035 2.15829 A32 1.87332 -0.00019 0.00194 -0.00009 0.00186 1.87517 A33 1.70113 0.00011 0.00072 -0.00005 0.00051 1.70163 A34 1.96695 0.00002 -0.00260 -0.00071 -0.00329 1.96365 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 -0.00069 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 -0.00821 -0.00004 0.00444 -0.00159 0.00284 -0.00537 D13 0.00560 -0.00002 0.00240 0.00018 0.00258 0.00818 D14 -3.11361 -0.00008 0.00640 -0.00092 0.00546 -3.10815 D15 -3.11679 0.00004 -0.00183 0.00061 -0.00122 -3.11801 D16 0.04718 -0.00002 0.00217 -0.00049 0.00166 0.04884 D17 -0.23460 -0.00004 -0.01546 -0.00678 -0.02225 -0.25685 D18 -2.35880 0.00008 -0.01742 -0.00600 -0.02346 -2.38227 D19 1.84570 0.00000 -0.01752 -0.00717 -0.02469 1.82101 D20 2.88763 -0.00009 -0.01117 -0.00720 -0.01839 2.86923 D21 0.76342 0.00003 -0.01314 -0.00642 -0.01961 0.74381 D22 -1.31526 -0.00005 -0.01324 -0.00759 -0.02083 -1.33609 D23 -0.01412 0.00003 -0.00263 -0.00097 -0.00361 -0.01773 D24 3.12583 -0.00001 -0.00297 0.00063 -0.00234 3.12349 D25 3.10582 0.00010 -0.00646 0.00015 -0.00629 3.09953 D26 -0.03741 0.00005 -0.00680 0.00175 -0.00502 -0.04243 D27 -2.59592 0.00007 0.01398 0.01300 0.02704 -2.56888 D28 -0.51276 0.00009 0.01654 0.01457 0.03115 -0.48161 D29 1.55280 0.00006 0.01551 0.01343 0.02892 1.58172 D30 0.56785 0.00001 0.01792 0.01189 0.02985 0.59770 D31 2.65101 0.00002 0.02048 0.01345 0.03396 2.68497 D32 -1.56662 0.00000 0.01945 0.01232 0.03174 -1.53488 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 0.00119 -0.00077 0.00043 -3.12878 D36 0.00519 0.00002 0.00122 0.00002 0.00124 0.00643 D37 1.01621 -0.00003 0.00612 0.00055 0.00669 1.02290 D38 -1.01977 -0.00004 0.00807 0.00137 0.00951 -1.01026 D39 -1.13832 0.00004 0.00451 0.00110 0.00560 -1.13272 D40 3.10888 0.00003 0.00646 0.00192 0.00842 3.11730 D41 3.12718 0.00000 0.00639 0.00123 0.00759 3.13477 D42 1.09119 -0.00001 0.00834 0.00205 0.01041 1.10160 D43 0.02065 -0.00009 -0.02167 -0.02061 -0.04228 -0.02163 D44 2.17877 -0.00019 -0.01985 -0.02033 -0.04019 2.13858 D45 -2.10762 -0.00011 -0.02032 -0.02017 -0.04045 -2.14807 D46 0.66695 0.00007 0.00930 0.01266 0.02190 0.68885 D47 -1.29421 0.00022 0.00756 0.01301 0.02058 -1.27363 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056117 0.001800 NO RMS Displacement 0.016925 0.001200 NO Predicted change in Energy=-1.451486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830778 -1.062215 0.085768 2 6 0 1.592931 -1.391427 0.638453 3 6 0 0.533901 -0.468662 0.608351 4 6 0 0.724957 0.790906 0.009148 5 6 0 1.969331 1.104449 -0.559522 6 6 0 3.019854 0.187167 -0.515843 7 1 0 -0.890071 -1.907333 1.371138 8 1 0 3.648762 -1.780460 0.117124 9 1 0 1.446040 -2.369721 1.092505 10 6 0 -0.787571 -0.823493 1.186889 11 6 0 -0.354602 1.833605 -0.016389 12 1 0 2.118626 2.071059 -1.039805 13 1 0 3.983115 0.440854 -0.954358 14 1 0 -0.309780 2.456153 -0.934295 15 8 0 -1.887164 -0.922871 -1.237370 16 8 0 -1.704278 1.354237 0.014398 17 16 0 -2.111176 -0.266235 0.045491 18 1 0 -0.284751 2.490678 0.876586 19 1 0 -0.942126 -0.326314 2.163243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395029 0.000000 3 C 2.429206 1.404972 0.000000 4 C 2.806138 2.431456 1.407855 0.000000 5 C 2.419282 2.793961 2.428799 1.403625 0.000000 6 C 1.399515 2.420840 2.806044 2.430363 1.395318 7 H 4.026303 2.639751 2.163173 3.426927 4.579789 8 H 1.089016 2.156286 3.415330 3.895153 3.406030 9 H 2.154203 1.088485 2.163430 3.418067 3.882382 10 C 3.789711 2.508012 1.485564 2.506212 3.790439 11 C 4.306142 3.823943 2.545618 1.501107 2.495462 12 H 3.404627 3.883518 3.417301 2.163655 1.089630 13 H 2.160777 3.406945 3.894400 3.415621 2.156752 14 H 4.825200 4.571402 3.412637 2.175733 2.676174 15 O 4.901948 3.981121 3.078075 3.363632 4.409316 16 O 5.139171 4.335863 2.947064 2.493703 3.726552 17 S 5.005808 3.916385 2.711866 3.026966 4.346879 18 H 4.791134 4.318928 3.082180 2.158978 3.010802 19 H 4.369469 3.144196 2.148630 2.944057 4.235224 6 7 8 9 10 6 C 0.000000 7 H 4.820284 0.000000 8 H 2.160493 4.710589 0.000000 9 H 3.406075 2.397676 2.480037 0.000000 10 C 4.291528 1.104157 4.662750 2.718224 0.000000 11 C 3.787765 4.025739 5.395018 4.705306 2.948815 12 H 2.153090 5.540082 4.302790 4.971885 4.667181 13 H 1.088359 5.888111 2.488795 4.304152 5.379866 14 H 4.050908 4.969081 5.892744 5.520858 3.934944 15 O 5.082481 2.961026 5.763384 4.316473 2.663835 16 O 4.894960 3.625123 6.204186 4.995466 2.637726 17 S 5.181518 2.437548 5.956080 4.263176 1.834464 18 H 4.262093 4.466934 5.855931 5.163887 3.366429 19 H 4.810244 1.769113 5.232341 3.320440 1.106499 11 12 13 14 15 11 C 0.000000 12 H 2.687121 0.000000 13 H 4.651379 2.478142 0.000000 14 H 1.110012 2.461013 4.742444 0.000000 15 O 3.381967 5.004898 6.033243 3.741363 0.000000 16 O 1.432609 4.029860 5.841164 2.014662 2.604917 17 S 2.738377 4.952982 6.216112 3.408285 1.458452 18 H 1.110869 3.102395 5.076299 1.811384 4.323061 19 H 3.124297 5.037372 5.879284 4.211500 3.579546 16 17 18 19 16 O 0.000000 17 S 1.671067 0.000000 18 H 2.012443 3.409856 0.000000 19 H 2.832431 2.419745 3.165924 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 -2.848349 -0.906099 0.151106 2 6 0 -1.628637 -1.426582 -0.281913 3 6 0 -0.518785 -0.583072 -0.457030 4 6 0 -0.640511 0.792933 -0.185280 5 6 0 -1.867713 1.302490 0.266926 6 6 0 -2.968691 0.460523 0.427702 7 1 0 0.824399 -2.239191 -0.820955 8 1 0 -3.705862 -1.564927 0.279841 9 1 0 -1.535646 -2.492469 -0.482005 10 6 0 0.783078 -1.139195 -0.907343 11 6 0 0.496710 1.750362 -0.393564 12 1 0 -1.963898 2.363580 0.495251 13 1 0 -3.918024 0.865184 0.773448 14 1 0 0.483028 2.579156 0.344703 15 8 0 1.863314 -0.704772 1.488566 16 8 0 1.816934 1.205480 -0.281851 17 16 0 2.130748 -0.393396 0.089064 18 1 0 0.468880 2.173023 -1.420507 19 1 0 0.970560 -0.903840 -1.972143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944377 0.7778875 0.6512779 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 344.1472217081 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\endo\products_pm6_endo_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003843 -0.001094 -0.000054 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772711228988E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 -0.000112003 -0.000102144 -0.000061289 2 6 0.000049896 -0.000031424 0.000018623 3 6 0.000020972 0.000325205 -0.000177933 4 6 -0.000192883 -0.000410241 0.000452059 5 6 0.000102769 0.000142637 0.000083111 6 6 -0.000085925 0.000040175 -0.000100739 7 1 -0.000017259 -0.000145064 -0.000040486 8 1 -0.000005533 -0.000013409 -0.000024029 9 1 -0.000002473 -0.000005060 0.000002450 10 6 -0.000199767 0.000212929 -0.000076110 11 6 0.000100401 -0.000079128 -0.000460320 12 1 0.000007123 0.000016877 0.000017431 13 1 -0.000004545 -0.000008943 -0.000019597 14 1 0.000193718 0.000016954 -0.000332305 15 8 0.000238480 -0.000332325 -0.000193722 16 8 -0.000166532 0.000135747 0.000737209 17 16 0.000046090 -0.000051050 -0.000112421 18 1 -0.000041798 0.000283589 0.000194257 19 1 0.000069268 0.000004677 0.000093812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737209 RMS 0.000190708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370786 RMS 0.000127053 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 3.6846D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.68D-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 --- 0.08401 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 0.23686 Eigenvalues --- 0.24561 0.26312 0.31414 0.32514 0.32946 Eigenvalues --- 0.33125 0.33422 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35601 0.39245 0.40255 0.41468 Eigenvalues --- 0.41942 0.44728 0.45347 0.45805 0.46624 Eigenvalues --- 0.93409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15227733D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92993 -0.25825 -0.95044 0.27876 Iteration 1 RMS(Cart)= 0.03152312 RMS(Int)= 0.00071912 Iteration 2 RMS(Cart)= 0.00082048 RMS(Int)= 0.00025861 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025861 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 -0.00031 2.63592 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00009 -0.00004 -0.00013 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 0.00056 0.00043 0.00081 2.83749 R10 2.63677 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R11 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R12 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R13 2.08655 0.00014 0.00039 0.00066 0.00106 2.08761 R14 3.46663 -0.00025 -0.00311 -0.00110 -0.00404 3.46260 R15 2.09098 0.00008 0.00088 0.00023 0.00111 2.09209 R16 2.09762 0.00029 -0.00022 0.00038 0.00016 2.09778 R17 2.70724 0.00020 -0.00201 -0.00049 -0.00263 2.70461 R18 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R19 2.75607 0.00036 -0.00027 0.00045 0.00018 2.75626 R20 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 A1 2.09539 -0.00002 -0.00051 -0.00018 -0.00066 2.09473 A2 2.09375 0.00001 0.00018 0.00009 0.00026 2.09401 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 2.10052 -0.00012 -0.00381 -0.00160 -0.00491 2.09561 A9 2.09458 0.00007 0.00456 0.00176 0.00574 2.10033 A10 2.08587 0.00002 -0.00047 -0.00025 -0.00056 2.08531 A11 2.13069 0.00024 0.00516 0.00293 0.00726 2.13795 A12 2.06635 -0.00026 -0.00478 -0.00265 -0.00677 2.05958 A13 2.10358 -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 2.08662 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 1.96278 0.00004 -0.00239 -0.00067 -0.00292 1.95986 A20 1.90388 -0.00021 0.00975 0.00153 0.01098 1.91486 A21 1.93967 0.00002 -0.00242 -0.00087 -0.00329 1.93638 A22 1.91243 -0.00004 -0.00249 -0.00040 -0.00271 1.90972 A23 1.85548 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 A24 1.88782 0.00021 -0.00262 0.00046 -0.00216 1.88566 A25 1.95477 -0.00017 -0.00134 -0.00147 -0.00256 1.95221 A26 2.03169 -0.00023 0.00468 0.00123 0.00466 2.03635 A27 1.93047 0.00016 -0.00246 0.00021 -0.00195 1.92852 A28 1.81675 0.00021 0.00229 0.00208 0.00483 1.82158 A29 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A30 1.81304 0.00003 -0.00301 -0.00225 -0.00494 1.80811 A31 2.15829 -0.00015 0.00001 -0.00137 -0.00268 2.15561 A32 1.87517 -0.00033 0.00285 0.00010 0.00300 1.87817 A33 1.70163 0.00014 0.00092 -0.00079 -0.00054 1.70109 A34 1.96365 0.00014 -0.00493 -0.00029 -0.00512 1.95853 D1 -0.01198 0.00008 -0.00255 0.00013 -0.00244 -0.01442 D2 3.12612 0.00000 -0.00267 0.00095 -0.00175 3.12437 D3 3.13617 0.00006 -0.00304 0.00009 -0.00296 3.13321 D4 -0.00892 -0.00001 -0.00317 0.00091 -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 3.13866 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 0.00866 -0.00125 0.00735 -3.10080 D15 -3.11801 0.00002 -0.00167 -0.00076 -0.00244 -3.12045 D16 0.04884 -0.00006 0.00295 -0.00196 0.00092 0.04976 D17 -0.25685 0.00001 -0.03108 -0.00876 -0.03989 -0.29674 D18 -2.38227 0.00019 -0.03317 -0.00888 -0.04221 -2.42448 D19 1.82101 0.00004 -0.03465 -0.00989 -0.04451 1.77650 D20 2.86923 -0.00005 -0.02529 -0.00803 -0.03340 2.83583 D21 0.74381 0.00013 -0.02738 -0.00815 -0.03572 0.70810 D22 -1.33609 -0.00002 -0.02886 -0.00916 -0.03802 -1.37411 D23 -0.01773 0.00009 -0.00470 0.00025 -0.00447 -0.02221 D24 3.12349 0.00000 -0.00491 0.00099 -0.00394 3.11955 D25 3.09953 0.00018 -0.00904 0.00149 -0.00748 3.09205 D26 -0.04243 0.00009 -0.00924 0.00222 -0.00695 -0.04938 D27 -2.56888 0.00007 0.03556 0.01957 0.05537 -2.51351 D28 -0.48161 0.00004 0.04103 0.02211 0.06331 -0.41830 D29 1.58172 0.00005 0.03845 0.02016 0.05854 1.64027 D30 0.59770 -0.00002 0.04008 0.01836 0.05860 0.65630 D31 2.68497 -0.00004 0.04556 0.02089 0.06654 2.75151 D32 -1.53488 -0.00004 0.04297 0.01894 0.06177 -1.47311 D33 0.01244 -0.00007 0.00173 -0.00027 0.00148 0.01392 D34 -3.13553 -0.00007 0.00235 -0.00008 0.00228 -3.13325 D35 -3.12878 0.00003 0.00193 -0.00100 0.00096 -3.12783 D36 0.00643 0.00002 0.00256 -0.00081 0.00175 0.00818 D37 1.02290 0.00000 0.01016 0.00057 0.01079 1.03369 D38 -1.01026 -0.00012 0.01429 0.00118 0.01570 -0.99456 D39 -1.13272 0.00011 0.00836 0.00066 0.00898 -1.12373 D40 3.11730 0.00000 0.01249 0.00128 0.01390 3.13120 D41 3.13477 0.00003 0.01141 0.00069 0.01200 -3.13642 D42 1.10160 -0.00008 0.01554 0.00131 0.01691 1.11851 D43 -0.02163 -0.00006 -0.05522 -0.03092 -0.08611 -0.10775 D44 2.13858 -0.00026 -0.05226 -0.03044 -0.08270 2.05588 D45 -2.14807 -0.00014 -0.05269 -0.03027 -0.08277 -2.23085 D46 0.68885 0.00012 0.02745 0.01926 0.04646 0.73531 D47 -1.27363 0.00037 0.02532 0.01963 0.04496 -1.22867 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108325 0.001800 NO RMS Displacement 0.031451 0.001200 NO Predicted change in Energy=-2.515559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.838899 -1.056098 0.100248 2 6 0 1.597607 -1.391139 0.641169 3 6 0 0.532596 -0.475053 0.600157 4 6 0 0.722201 0.784709 0.001976 5 6 0 1.969565 1.102658 -0.558754 6 6 0 3.025473 0.192502 -0.503719 7 1 0 -0.891087 -1.931288 1.325180 8 1 0 3.661280 -1.768609 0.143019 9 1 0 1.452490 -2.369591 1.095620 10 6 0 -0.787319 -0.841698 1.175427 11 6 0 -0.353735 1.831508 -0.032465 12 1 0 2.116940 2.068332 -1.041702 13 1 0 3.990878 0.451311 -0.934406 14 1 0 -0.334096 2.413305 -0.977684 15 8 0 -1.936599 -0.870966 -1.228796 16 8 0 -1.704031 1.368663 0.071721 17 16 0 -2.127300 -0.247547 0.075944 18 1 0 -0.248509 2.526040 0.828438 19 1 0 -0.928477 -0.376659 2.170140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394867 0.000000 3 C 2.430341 1.405398 0.000000 4 C 2.806891 2.430888 1.407399 0.000000 5 C 2.418730 2.792345 2.428400 1.404074 0.000000 6 C 1.399496 2.420225 2.806886 2.431357 1.395118 7 H 4.022339 2.636898 2.161747 3.424939 4.575736 8 H 1.088950 2.156243 3.416274 3.895833 3.405666 9 H 2.153639 1.088556 2.163553 3.417454 3.880829 10 C 3.788329 2.505033 1.485779 2.510148 3.793193 11 C 4.306831 3.827136 2.550690 1.501537 2.491169 12 H 3.404018 3.881971 3.416820 2.163850 1.089718 13 H 2.160982 3.406582 3.895221 3.416462 2.156635 14 H 4.823546 4.563547 3.403433 2.174356 2.683310 15 O 4.960445 4.032116 3.098183 3.365305 4.427444 16 O 5.149611 4.340690 2.946359 2.496491 3.736785 17 S 5.031648 3.937285 2.720589 3.031614 4.360068 18 H 4.784774 4.334455 3.109469 2.158136 2.978283 19 H 4.351920 3.122182 2.146919 2.962170 4.246632 6 7 8 9 10 6 C 0.000000 7 H 4.816098 0.000000 8 H 2.160666 4.706168 0.000000 9 H 3.405361 2.395237 2.479392 0.000000 10 C 4.292609 1.104717 4.659943 2.712484 0.000000 11 C 3.785164 4.036159 5.395552 4.710017 2.965305 12 H 2.152579 5.536002 4.302403 4.970393 4.671045 13 H 1.088338 5.883544 2.489482 4.303708 5.380933 14 H 4.055036 4.948627 5.891300 5.510588 3.928912 15 O 5.126291 2.956378 5.833000 4.374324 2.664955 16 O 4.907412 3.622391 6.215635 4.998654 2.635190 17 S 5.203915 2.433885 5.985465 4.284590 1.832328 18 H 4.235446 4.530721 5.848099 5.189604 3.428174 19 H 4.806993 1.769809 5.206977 3.285631 1.107087 11 12 13 14 15 11 C 0.000000 12 H 2.679343 0.000000 13 H 4.646945 2.477482 0.000000 14 H 1.110096 2.476021 4.749389 0.000000 15 O 3.352616 5.010554 6.080301 3.662992 0.000000 16 O 1.431216 4.040923 5.855409 2.017238 2.600264 17 S 2.734915 4.962459 6.240297 3.377254 1.458549 18 H 1.111125 3.049962 5.038306 1.811659 4.315264 19 H 3.171403 5.056527 5.875695 4.248057 3.579583 16 17 18 19 16 O 0.000000 17 S 1.670721 0.000000 18 H 2.007656 3.433494 0.000000 19 H 2.837427 2.416506 3.269278 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 -2.864993 -0.898644 0.147562 2 6 0 -1.642532 -1.429214 -0.264432 3 6 0 -0.524527 -0.594318 -0.432232 4 6 0 -0.641873 0.784349 -0.174784 5 6 0 -1.871558 1.303758 0.260547 6 6 0 -2.980025 0.470531 0.413485 7 1 0 0.813634 -2.264692 -0.736084 8 1 0 -3.728529 -1.551092 0.267684 9 1 0 -1.553604 -2.497332 -0.454614 10 6 0 0.774739 -1.168544 -0.867792 11 6 0 0.494962 1.743223 -0.381617 12 1 0 -1.963703 2.366861 0.481469 13 1 0 -3.930958 0.883995 0.744021 14 1 0 0.504050 2.545089 0.386005 15 8 0 1.903887 -0.654516 1.490764 16 8 0 1.815569 1.193367 -0.336501 17 16 0 2.140643 -0.392774 0.075560 18 1 0 0.437624 2.202541 -1.391735 19 1 0 0.950397 -0.978652 -1.944233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111873 0.7717409 0.6464447 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 343.9597222613 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\endo\products_pm6_endo_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006946 -0.001807 0.000006 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773080562607E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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 -0.000186960 -0.000134079 -0.000059953 2 6 0.000088787 -0.000108009 -0.000053367 3 6 -0.000008349 0.000396887 -0.000248872 4 6 -0.000219386 -0.000412193 0.000646215 5 6 0.000200212 0.000163831 0.000038480 6 6 -0.000143773 0.000069118 -0.000149493 7 1 0.000014717 -0.000105195 0.000013388 8 1 -0.000006569 -0.000030132 -0.000068890 9 1 -0.000004936 0.000014107 0.000028004 10 6 -0.000206149 0.000071589 0.000189064 11 6 0.000301573 0.000028777 -0.000635993 12 1 0.000017356 0.000037204 0.000086862 13 1 0.000000101 -0.000025536 -0.000030850 14 1 0.000252126 0.000002522 -0.000435465 15 8 0.000341757 -0.000616440 -0.000388151 16 8 -0.000350613 0.000333613 0.001081236 17 16 -0.000081858 -0.000040949 -0.000263370 18 1 -0.000091474 0.000375958 0.000215116 19 1 0.000083440 -0.000021072 0.000036040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081236 RMS 0.000272908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655384 RMS 0.000198515 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= 6.1968D-01 7.2572D-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 --- 0.08801 0.09672 0.10479 0.12382 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17564 Eigenvalues --- 0.21598 0.21999 0.22249 0.22766 0.23694 Eigenvalues --- 0.24583 0.26295 0.31468 0.32516 0.32997 Eigenvalues --- 0.33138 0.33389 0.34860 0.34913 0.34989 Eigenvalues --- 0.35000 0.35182 0.39261 0.40627 0.41461 Eigenvalues --- 0.43589 0.44808 0.45439 0.45816 0.47074 Eigenvalues --- 0.94767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.40809265D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80446 9.21404 -2.67979 -2.77371 1.04392 Iteration 1 RMS(Cart)= 0.05433115 RMS(Int)= 0.00241657 Iteration 2 RMS(Cart)= 0.00270139 RMS(Int)= 0.00101015 Iteration 3 RMS(Cart)= 0.00000559 RMS(Int)= 0.00101015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101015 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 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R8 2.65332 0.00012 -0.00188 -0.00015 -0.00227 2.65104 R9 2.83749 0.00003 -0.00117 -0.00089 -0.00276 2.83474 R10 2.63639 -0.00011 0.00128 -0.00046 0.00099 2.63738 R11 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05669 R13 2.08761 0.00010 -0.00304 0.00180 -0.00124 2.08637 R14 3.46260 -0.00015 0.00648 -0.00196 0.00522 3.46782 R15 2.09209 0.00001 -0.00161 0.00055 -0.00106 2.09103 R16 2.09778 0.00038 -0.00106 0.00082 -0.00024 2.09754 R17 2.70461 0.00046 0.00478 -0.00171 0.00255 2.70716 R18 2.09972 0.00039 -0.00106 0.00054 -0.00052 2.09921 R19 2.75626 0.00066 -0.00171 0.00041 -0.00130 2.75496 R20 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09401 0.00001 -0.00052 -0.00004 -0.00063 2.09338 A3 2.09443 -0.00001 -0.00060 0.00029 -0.00038 2.09405 A4 2.10190 -0.00002 -0.00205 0.00010 -0.00242 2.09947 A5 2.09028 0.00003 0.00109 -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 0.00011 0.00136 2.08857 A8 2.09561 -0.00022 0.00851 -0.00028 0.01017 2.10578 A9 2.10033 0.00017 -0.00960 0.00019 -0.01161 2.08871 A10 2.08531 -0.00001 0.00075 0.00024 0.00165 2.08697 A11 2.13795 0.00035 -0.01388 0.00208 -0.01501 2.12294 A12 2.05958 -0.00034 0.01316 -0.00240 0.01328 2.07286 A13 2.10470 -0.00003 -0.00167 0.00002 -0.00228 2.10242 A14 2.09187 0.00000 0.00063 0.00023 0.00117 2.09304 A15 2.08662 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 -0.00059 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.95986 0.00008 0.00461 -0.00061 0.00451 1.96437 A20 1.91486 -0.00040 -0.01534 0.00036 -0.01604 1.89882 A21 1.93638 0.00007 0.00650 -0.00110 0.00542 1.94180 A22 1.90972 -0.00001 0.00285 -0.00100 0.00253 1.91225 A23 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A24 1.88566 0.00034 0.00101 0.00220 0.00316 1.88882 A25 1.95221 -0.00024 0.00651 -0.00151 0.00601 1.95821 A26 2.03635 -0.00035 -0.00450 -0.00016 -0.00947 2.02688 A27 1.92852 0.00028 0.00032 0.00034 0.00174 1.93025 A28 1.82158 0.00029 -0.01343 0.00259 -0.00895 1.81263 A29 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A30 1.80811 0.00004 0.01136 -0.00173 0.01081 1.81892 A31 2.15561 -0.00026 0.01207 -0.00192 0.00485 2.16047 A32 1.87817 -0.00053 -0.00388 0.00017 -0.00351 1.87466 A33 1.70109 0.00024 0.00581 -0.00202 0.00123 1.70232 A34 1.95853 0.00028 0.00567 -0.00042 0.00562 1.96415 D1 -0.01442 0.00013 0.00139 -0.00002 0.00128 -0.01315 D2 3.12437 0.00003 -0.00051 0.00059 -0.00001 3.12436 D3 3.13321 0.00011 0.00100 0.00061 0.00158 3.13478 D4 -0.01119 0.00000 -0.00090 0.00122 0.00029 -0.01090 D5 0.00447 -0.00004 -0.00235 0.00088 -0.00147 0.00300 D6 -3.13154 -0.00003 -0.00159 0.00066 -0.00087 -3.13240 D7 3.14003 -0.00002 -0.00195 0.00024 -0.00177 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 3.13866 -0.00015 -0.00817 0.00166 -0.00672 3.13193 D11 -3.13278 0.00003 0.00371 -0.00125 0.00255 -3.13023 D12 -0.00013 -0.00005 -0.00627 0.00105 -0.00543 -0.00557 D13 0.01217 -0.00007 -0.00398 0.00044 -0.00355 0.00862 D14 -3.10080 -0.00020 -0.00402 0.00371 -0.00066 -3.10147 D15 -3.12045 0.00001 0.00607 -0.00186 0.00425 -3.11620 D16 0.04976 -0.00012 0.00604 0.00141 0.00713 0.05689 D17 -0.29674 0.00008 0.06983 -0.00959 0.06005 -0.23670 D18 -2.42448 0.00032 0.07390 -0.00815 0.06508 -2.35940 D19 1.77650 0.00011 0.07840 -0.01043 0.06806 1.84456 D20 2.83583 0.00000 0.05975 -0.00727 0.05213 2.88796 D21 0.70810 0.00024 0.06382 -0.00584 0.05716 0.76526 D22 -1.37411 0.00003 0.06831 -0.00811 0.06014 -1.31397 D23 -0.02221 0.00016 0.00308 0.00041 0.00339 -0.01882 D24 3.11955 0.00003 0.00138 0.00076 0.00204 3.12158 D25 3.09205 0.00030 0.00253 -0.00264 0.00013 3.09218 D26 -0.04938 0.00017 0.00083 -0.00229 -0.00122 -0.05061 D27 -2.51351 0.00010 -0.12164 0.01146 -0.10919 -2.62270 D28 -0.41830 0.00003 -0.13795 0.01361 -0.12350 -0.54180 D29 1.64027 0.00005 -0.12581 0.01148 -0.11452 1.52574 D30 0.65630 -0.00004 -0.12142 0.01464 -0.10615 0.55015 D31 2.75151 -0.00011 -0.13774 0.01679 -0.12046 2.63105 D32 -1.47311 -0.00009 -0.12559 0.01467 -0.11148 -1.58459 D33 0.01392 -0.00010 0.00011 -0.00108 -0.00087 0.01305 D34 -3.13325 -0.00011 -0.00065 -0.00086 -0.00148 -3.13473 D35 -3.12783 0.00002 0.00181 -0.00143 0.00047 -3.12735 D36 0.00818 0.00001 0.00105 -0.00122 -0.00013 0.00805 D37 1.03369 0.00004 -0.01357 -0.00324 -0.01656 1.01713 D38 -0.99456 -0.00021 -0.02103 -0.00199 -0.02214 -1.01671 D39 -1.12373 0.00021 -0.01110 -0.00205 -0.01332 -1.13705 D40 3.13120 -0.00004 -0.01856 -0.00080 -0.01890 3.11230 D41 -3.13642 0.00009 -0.01417 -0.00301 -0.01758 3.12919 D42 1.11851 -0.00016 -0.02163 -0.00176 -0.02316 1.09535 D43 -0.10775 -0.00002 0.18915 -0.02366 0.16541 0.05766 D44 2.05588 -0.00033 0.18402 -0.02370 0.16025 2.21613 D45 -2.23085 -0.00020 0.18294 -0.02271 0.16091 -2.06994 D46 0.73531 0.00019 -0.10933 0.01732 -0.09288 0.64243 D47 -1.22867 0.00058 -0.10965 0.01826 -0.09130 -1.31996 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.194722 0.001800 NO RMS Displacement 0.054532 0.001200 NO Predicted change in Energy=-1.653576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.827615 -1.064331 0.079958 2 6 0 1.591080 -1.390660 0.638153 3 6 0 0.534951 -0.465319 0.610370 4 6 0 0.726302 0.792322 0.008049 5 6 0 1.967593 1.102905 -0.567091 6 6 0 3.016612 0.183319 -0.525360 7 1 0 -0.892462 -1.888240 1.397819 8 1 0 3.644574 -1.783820 0.110303 9 1 0 1.443667 -2.368199 1.093627 10 6 0 -0.788090 -0.808725 1.191178 11 6 0 -0.354387 1.832633 -0.001742 12 1 0 2.116112 2.067651 -1.051364 13 1 0 3.978573 0.434328 -0.968241 14 1 0 -0.292068 2.493670 -0.891222 15 8 0 -1.861971 -0.956154 -1.241711 16 8 0 -1.700606 1.343685 -0.031321 17 16 0 -2.101640 -0.276395 0.025511 18 1 0 -0.309179 2.451721 0.919496 19 1 0 -0.949898 -0.290009 2.155102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395382 0.000000 3 C 2.428263 1.404435 0.000000 4 C 2.804968 2.431108 1.407504 0.000000 5 C 2.419756 2.795039 2.428621 1.402872 0.000000 6 C 1.399557 2.421428 2.805219 2.429183 1.395644 7 H 4.031693 2.644363 2.163859 3.425970 4.581236 8 H 1.089040 2.156395 3.414421 3.894005 3.406509 9 H 2.154741 1.088471 2.163390 3.417892 3.883432 10 C 3.791235 2.510963 1.485161 2.501306 3.786770 11 C 4.303976 3.818891 2.538934 1.500077 2.498742 12 H 3.405207 3.884590 3.417216 2.163420 1.089639 13 H 2.160881 3.407522 3.893573 3.414464 2.156840 14 H 4.830630 4.579657 3.419701 2.177235 2.673080 15 O 4.873472 3.955534 3.068609 3.364258 4.400045 16 O 5.129883 4.331285 2.946519 2.489062 3.714930 17 S 4.992129 3.905521 2.707280 3.023197 4.337314 18 H 4.786117 4.295815 3.052414 2.157906 3.035282 19 H 4.378972 3.157393 2.149815 2.931028 4.226381 6 7 8 9 10 6 C 0.000000 7 H 4.823984 0.000000 8 H 2.160564 4.717340 0.000000 9 H 3.406687 2.404244 2.480407 0.000000 10 C 4.290269 1.104059 4.665577 2.724374 0.000000 11 C 3.789201 4.011631 5.392863 4.698917 2.930516 12 H 2.153668 5.540675 4.303428 4.972920 4.662287 13 H 1.088356 5.892329 2.488974 4.304789 5.378601 14 H 4.052030 4.980092 5.898909 5.530838 3.935510 15 O 5.060843 2.962406 5.730184 4.286597 2.663438 16 O 4.882895 3.625034 6.194537 4.992999 2.638191 17 S 5.168297 2.437905 5.941253 4.252730 1.835093 18 H 4.277165 4.405028 5.850364 5.131707 3.306610 19 H 4.810625 1.769496 5.246126 3.342866 1.106525 11 12 13 14 15 11 C 0.000000 12 H 2.694495 0.000000 13 H 4.654452 2.478591 0.000000 14 H 1.109968 2.450810 4.741856 0.000000 15 O 3.404066 5.000477 6.010007 3.806406 0.000000 16 O 1.432567 4.016459 5.827334 2.011436 2.603909 17 S 2.738911 4.944051 6.201746 3.433396 1.457863 18 H 1.110852 3.148624 5.100808 1.811284 4.323840 19 H 3.084188 5.023982 5.879605 4.178720 3.579660 16 17 18 19 16 O 0.000000 17 S 1.669945 0.000000 18 H 2.016895 3.384485 0.000000 19 H 2.830718 2.421127 3.074789 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 -2.839788 -0.909770 0.151107 2 6 0 -1.621318 -1.424836 -0.292883 3 6 0 -0.515954 -0.576678 -0.469619 4 6 0 -0.639712 0.796820 -0.188098 5 6 0 -1.863852 1.300923 0.276026 6 6 0 -2.961756 0.454634 0.437960 7 1 0 0.833479 -2.219825 -0.871346 8 1 0 -3.695009 -1.571559 0.280106 9 1 0 -1.526481 -2.489321 -0.499395 10 6 0 0.788024 -1.118267 -0.930082 11 6 0 0.496560 1.750846 -0.409347 12 1 0 -1.960588 2.359953 0.513536 13 1 0 -3.909849 0.854623 0.792427 14 1 0 0.467887 2.607817 0.295498 15 8 0 1.844411 -0.735756 1.484796 16 8 0 1.813726 1.212951 -0.242034 17 16 0 2.125163 -0.392492 0.096015 18 1 0 0.488428 2.133065 -1.452341 19 1 0 0.981204 -0.854480 -1.987199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871242 0.7813207 0.6543116 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 344.3123758191 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\endo\products_pm6_endo_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011081 0.002662 -0.000098 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772020460572E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-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 -0.000193636 -0.000041135 -0.000045582 2 6 0.000174067 -0.000199126 -0.000045180 3 6 -0.000010074 -0.000123345 0.000175379 4 6 0.000225207 0.000102438 0.000509503 5 6 0.000388267 0.000122165 -0.000160781 6 6 -0.000121046 0.000002022 -0.000083282 7 1 0.000055316 -0.000117868 0.000022144 8 1 -0.000013982 -0.000007427 -0.000050122 9 1 0.000004070 0.000029178 0.000021973 10 6 -0.000284980 -0.000276602 0.000180384 11 6 0.000167765 0.000374532 -0.000642499 12 1 0.000017024 0.000012826 0.000069602 13 1 -0.000009597 -0.000036473 -0.000022112 14 1 0.000183871 0.000042006 -0.000275991 15 8 0.000240107 -0.000539759 -0.000420336 16 8 -0.000681518 0.000673102 0.000610848 17 16 -0.000180829 -0.000180608 0.000018926 18 1 -0.000085580 0.000263539 0.000139001 19 1 0.000125548 -0.000099465 -0.000001877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681518 RMS 0.000251627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908202 RMS 0.000208256 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= 4.47D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00748 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 --- 0.07607 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14632 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21766 0.22003 0.22654 0.23489 Eigenvalues --- 0.24445 0.24730 0.32347 0.32504 0.32885 Eigenvalues --- 0.33130 0.33205 0.34306 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37449 0.39720 0.41453 Eigenvalues --- 0.43782 0.45081 0.45795 0.46229 0.57846 Eigenvalues --- 0.92271 Eigenvalue 1 is 6.06D-05 Eigenvector: D43 D45 D44 D28 D31 1 0.37905 0.37393 0.37109 -0.27479 -0.26480 D29 D32 D27 D30 D46 1 -0.25736 -0.24737 -0.24428 -0.23429 -0.22876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94681220D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.132D+01 DidBck=T Rises=F En-DIIS coefs: 0.32888 0.00000 0.00000 0.00000 0.67112 Iteration 1 RMS(Cart)= 0.11433563 RMS(Int)= 0.24419192 Iteration 2 RMS(Cart)= 0.09664760 RMS(Int)= 0.17439743 Iteration 3 RMS(Cart)= 0.06954928 RMS(Int)= 0.11026573 Iteration 4 RMS(Cart)= 0.06654459 RMS(Int)= 0.05573048 Iteration 5 RMS(Cart)= 0.03830075 RMS(Int)= 0.03368432 Iteration 6 RMS(Cart)= 0.00723592 RMS(Int)= 0.03324813 Iteration 7 RMS(Cart)= 0.00024524 RMS(Int)= 0.03324772 Iteration 8 RMS(Cart)= 0.00001068 RMS(Int)= 0.03324772 Iteration 9 RMS(Cart)= 0.00000074 RMS(Int)= 0.03324772 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 0.00010 -0.00045 0.01247 2.65725 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00070 2.05728 R4 2.65400 0.00011 0.00026 0.01345 0.00954 2.66354 R5 2.05691 -0.00002 -0.00007 0.00095 0.00087 2.05778 R6 2.65980 0.00056 0.00063 -0.00395 -0.01118 2.64861 R7 2.80655 0.00011 0.00055 0.00527 0.03846 2.84500 R8 2.65104 0.00033 0.00057 0.01707 0.00915 2.66019 R9 2.83474 0.00059 0.00090 0.01977 -0.00660 2.82813 R10 2.63738 -0.00007 -0.00029 -0.00861 -0.00465 2.63273 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 2.08637 0.00011 -0.00013 0.00574 0.00561 2.09198 R14 3.46782 0.00014 0.00156 -0.03628 -0.00854 3.45929 R15 2.09103 -0.00007 -0.00071 0.00425 0.00354 2.09457 R16 2.09754 0.00026 0.00046 0.00229 0.00275 2.10029 R17 2.70716 0.00072 0.00189 -0.00973 -0.03734 2.66982 R18 2.09921 0.00026 0.00009 0.00285 0.00294 2.10215 R19 2.75496 0.00066 0.00102 0.01326 0.01428 2.76924 R20 3.15574 0.00091 0.00234 0.01815 0.00764 3.16338 A1 2.09574 0.00012 0.00021 -0.00809 -0.00165 2.09409 A2 2.09338 -0.00005 0.00009 0.00599 0.00297 2.09634 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00131 2.09275 A4 2.09947 -0.00002 -0.00020 0.01721 0.00587 2.10534 A5 2.09144 0.00002 0.00031 -0.00679 -0.00092 2.09052 A6 2.09227 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A7 2.08857 -0.00001 0.00021 -0.00734 -0.00932 2.07925 A8 2.10578 -0.00018 -0.00025 -0.07534 -0.02854 2.07724 A9 2.08871 0.00019 -0.00005 0.08331 0.03772 2.12643 A10 2.08697 -0.00014 -0.00031 -0.01460 0.00984 2.09681 A11 2.12294 0.00025 0.00087 0.11964 0.01452 2.13746 A12 2.07286 -0.00011 -0.00036 -0.10410 -0.02405 2.04881 A13 2.10242 -0.00005 -0.00006 0.01826 -0.00152 2.10090 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 0.00439 0.00356 2.09820 A19 1.96437 0.00007 0.00093 -0.02676 -0.01180 1.95258 A20 1.89882 -0.00032 -0.00546 0.08479 0.05929 1.95810 A21 1.94180 -0.00001 0.00087 -0.03063 -0.03400 1.90780 A22 1.91225 0.00009 0.00204 -0.00909 0.00174 1.91399 A23 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 A24 1.88882 0.00024 0.00200 -0.01499 -0.00964 1.87919 A25 1.95821 -0.00013 -0.00139 -0.05646 -0.04090 1.91731 A26 2.02688 -0.00027 -0.00111 0.08324 -0.08363 1.94325 A27 1.93025 0.00020 0.00247 -0.00354 0.05629 1.98654 A28 1.81263 0.00024 0.00097 0.06086 0.11162 1.92425 A29 1.90750 -0.00002 0.00024 0.00029 -0.00783 1.89968 A30 1.81892 -0.00001 -0.00121 -0.08518 -0.02992 1.78899 A31 2.16047 -0.00031 -0.00169 -0.02444 -0.18483 1.97563 A32 1.87466 -0.00040 -0.00252 0.01476 0.00172 1.87638 A33 1.70232 0.00044 -0.00140 -0.01991 -0.11271 1.58961 A34 1.96415 0.00011 0.00407 -0.02139 -0.00637 1.95778 D1 -0.01315 0.00007 0.00343 0.01218 0.01597 0.00282 D2 3.12436 0.00000 0.00343 0.01885 0.02366 -3.13517 D3 3.13478 0.00007 0.00377 0.00968 0.01310 -3.13530 D4 -0.01090 0.00000 0.00378 0.01635 0.02079 0.00989 D5 0.00300 -0.00002 -0.00217 -0.00209 -0.00496 -0.00196 D6 -3.13240 0.00000 -0.00148 -0.00526 -0.00715 -3.13955 D7 3.13825 -0.00002 -0.00251 0.00042 -0.00208 3.13617 D8 0.00285 0.00000 -0.00182 -0.00275 -0.00427 -0.00142 D9 0.00727 -0.00005 -0.00031 -0.01082 -0.01019 -0.00291 D10 3.13193 -0.00016 -0.00549 0.03356 0.03116 -3.12010 D11 -3.13023 0.00002 -0.00031 -0.01750 -0.01787 3.13509 D12 -0.00557 -0.00008 -0.00549 0.02688 0.02347 0.01790 D13 0.00862 -0.00003 -0.00404 -0.00073 -0.00646 0.00216 D14 -3.10147 -0.00022 -0.01347 -0.03402 -0.05400 3.12772 D15 -3.11620 0.00008 0.00109 -0.04313 -0.04835 3.11863 D16 0.05689 -0.00011 -0.00834 -0.07642 -0.09589 -0.03900 D17 -0.23670 0.00007 0.01438 -0.35256 -0.34112 -0.57781 D18 -2.35940 0.00013 0.01500 -0.38264 -0.37803 -2.73743 D19 1.84456 0.00004 0.01547 -0.39943 -0.38199 1.46257 D20 2.88796 -0.00004 0.00921 -0.30905 -0.29908 2.58888 D21 0.76526 0.00002 0.00982 -0.33913 -0.33600 0.42926 D22 -1.31397 -0.00007 0.01029 -0.35592 -0.33996 -1.65392 D23 -0.01882 0.00008 0.00533 0.01073 0.01747 -0.00135 D24 3.12158 -0.00001 0.00540 0.02006 0.02590 -3.13570 D25 3.09218 0.00028 0.01450 0.04707 0.06330 -3.12770 D26 -0.05061 0.00018 0.01457 0.05640 0.07174 0.02113 D27 -2.62270 0.00013 0.00617 0.78206 0.81419 -1.80851 D28 -0.54180 0.00015 0.00554 0.88065 0.86998 0.32818 D29 1.52574 0.00010 0.00506 0.82391 0.81388 2.33963 D30 0.55015 -0.00006 -0.00319 0.74750 0.76731 1.31746 D31 2.63105 -0.00004 -0.00382 0.84609 0.82311 -2.82903 D32 -1.58459 -0.00009 -0.00430 0.78935 0.76701 -0.81759 D33 0.01305 -0.00006 -0.00223 -0.00936 -0.01182 0.00123 D34 -3.13473 -0.00008 -0.00291 -0.00620 -0.00964 3.13882 D35 -3.12735 0.00003 -0.00229 -0.01867 -0.02024 3.13559 D36 0.00805 0.00001 -0.00298 -0.01550 -0.01806 -0.01001 D37 1.01713 0.00012 -0.00574 0.04977 0.04901 1.06614 D38 -1.01671 -0.00006 -0.00884 0.07691 0.09863 -0.91807 D39 -1.13705 0.00019 -0.00465 0.03366 0.02216 -1.11490 D40 3.11230 0.00001 -0.00774 0.06080 0.07178 -3.09910 D41 3.12919 0.00007 -0.00672 0.05373 0.03682 -3.11718 D42 1.09535 -0.00011 -0.00981 0.08087 0.08644 1.18180 D43 0.05766 -0.00007 -0.00655 -1.21459 -1.16540 -1.10774 D44 2.21613 -0.00022 -0.00830 -1.18891 -1.19118 1.02495 D45 -2.06994 -0.00015 -0.00813 -1.19771 -1.16809 3.04516 D46 0.64243 0.00011 0.00859 0.73296 0.68000 1.32244 D47 -1.31996 0.00030 0.01086 0.73307 0.73254 -0.58742 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460819 0.001800 NO RMS Displacement 0.347895 0.001200 NO Predicted change in Energy=-8.132980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884925 -1.023225 0.178789 2 6 0 1.623991 -1.397653 0.643735 3 6 0 0.531135 -0.512797 0.547097 4 6 0 0.726798 0.753769 -0.020324 5 6 0 2.000241 1.129682 -0.487970 6 6 0 3.075082 0.248768 -0.389667 7 1 0 -0.966565 -2.033014 0.971131 8 1 0 3.721886 -1.715534 0.252276 9 1 0 1.481834 -2.381249 1.088824 10 6 0 -0.807109 -0.943542 1.085731 11 6 0 -0.383821 1.744816 -0.175616 12 1 0 2.148918 2.117641 -0.923434 13 1 0 4.058026 0.541055 -0.754405 14 1 0 -0.716887 1.775498 -1.235517 15 8 0 -2.158742 -0.324890 -1.128523 16 8 0 -1.472041 1.434213 0.670159 17 16 0 -2.191323 -0.033140 0.307189 18 1 0 -0.114927 2.775065 0.146464 19 1 0 -0.844645 -0.745083 2.175574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395108 0.000000 3 C 2.436497 1.409483 0.000000 4 C 2.802654 2.423746 1.401585 0.000000 5 C 2.421207 2.794592 2.434620 1.407714 0.000000 6 C 1.406155 2.425756 2.815880 2.430202 1.393182 7 H 4.059736 2.687350 2.175769 3.408317 4.575321 8 H 1.088667 2.157650 3.422629 3.891314 3.406946 9 H 2.154311 1.088933 2.165273 3.410077 3.883512 10 C 3.802632 2.512334 1.505511 2.541081 3.828317 11 C 4.297948 3.818083 2.540920 1.496584 2.481875 12 H 3.409053 3.884438 3.420364 2.167528 1.089860 13 H 2.166562 3.411438 3.904289 3.417777 2.156838 14 H 4.775580 4.368087 3.157779 2.145892 2.891140 15 O 5.256929 4.312862 3.174657 3.273828 4.452328 16 O 5.026291 4.195900 2.796195 2.403053 3.672975 17 S 5.173495 4.065929 2.774780 3.040053 4.421950 18 H 4.840162 4.547823 3.374602 2.195895 2.753857 19 H 4.239599 2.977673 2.144449 3.088358 4.324649 6 7 8 9 10 6 C 0.000000 7 H 4.836654 0.000000 8 H 2.165394 4.753853 0.000000 9 H 3.411945 2.475838 2.482101 0.000000 10 C 4.320858 1.107027 4.669306 2.703011 0.000000 11 C 3.774651 3.990818 5.386460 4.701478 2.999574 12 H 2.152991 5.524812 4.306942 4.973348 4.705920 13 H 1.088413 5.903374 2.493710 4.309771 5.409221 14 H 4.174374 4.408674 5.839824 5.245520 3.576243 15 O 5.316757 2.957621 6.198571 4.732761 2.666939 16 O 4.817141 3.516782 6.088712 4.843388 2.503708 17 S 5.319785 2.437283 6.148131 4.429068 1.830576 18 H 4.104360 4.952069 5.907437 5.479531 3.897355 19 H 4.788785 1.767572 5.049164 3.044760 1.108400 11 12 13 14 15 11 C 0.000000 12 H 2.667020 0.000000 13 H 4.638323 2.481710 0.000000 14 H 1.111425 2.902981 4.955311 0.000000 15 O 2.888262 4.956203 6.287927 2.549906 0.000000 16 O 1.412810 4.014718 5.780031 2.078060 2.607922 17 S 2.580949 4.997798 6.364829 2.797334 1.465417 18 H 1.112408 2.588800 4.818289 1.808690 3.925874 19 H 3.455438 5.173051 5.854495 4.243253 3.580568 16 17 18 19 16 O 0.000000 17 S 1.673989 0.000000 18 H 1.978357 3.496179 0.000000 19 H 2.721991 2.410657 4.128101 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 -2.950165 -0.833800 0.133004 2 6 0 -1.719436 -1.441618 -0.116370 3 6 0 -0.547551 -0.667698 -0.236282 4 6 0 -0.633284 0.725107 -0.105190 5 6 0 -1.876387 1.336243 0.145540 6 6 0 -3.029914 0.563994 0.263709 7 1 0 0.803867 -2.365253 -0.075200 8 1 0 -3.849118 -1.440175 0.229905 9 1 0 -1.662466 -2.523822 -0.222961 10 6 0 0.756658 -1.358596 -0.533372 11 6 0 0.565071 1.616409 -0.201582 12 1 0 -1.939127 2.420078 0.241258 13 1 0 -3.989339 1.038920 0.460154 14 1 0 0.868204 1.952434 0.813535 15 8 0 2.097224 -0.188264 1.453024 16 8 0 1.641548 0.963075 -0.842196 17 16 0 2.200805 -0.369541 0.002556 18 1 0 0.409245 2.510758 -0.844473 19 1 0 0.845740 -1.519026 -1.626477 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1708874 0.7489283 0.6345627 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 344.9122152756 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\endo\products_pm6_endo_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997179 0.074024 -0.012262 0.001803 Ang= 8.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741114210053E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-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 -0.001628872 0.003638183 -0.001395042 2 6 -0.000103552 0.001012343 -0.000141444 3 6 -0.006080217 -0.005837755 0.003658962 4 6 0.009230121 0.001298477 -0.000798869 5 6 0.000193334 -0.001987635 0.001281880 6 6 -0.000841618 -0.004213907 0.001440025 7 1 0.001400227 0.001217877 -0.000933906 8 1 -0.000227673 0.000303530 0.000094167 9 1 0.000107930 0.000212314 -0.000447591 10 6 0.006458953 -0.004993171 -0.003265831 11 6 0.007656320 0.009663209 -0.003725720 12 1 -0.000313695 -0.000551561 -0.000100650 13 1 -0.000256935 -0.000261320 0.000313907 14 1 -0.001490946 0.001377450 -0.001432705 15 8 -0.000728318 0.003126774 -0.000165922 16 8 -0.012292364 0.014024461 -0.000955719 17 16 -0.002899553 -0.017524782 0.006926338 18 1 0.001899469 -0.001104564 -0.000217176 19 1 -0.000082609 0.000600077 -0.000134703 ------------------------------------------------------------------- Cartesian Forces: Max 0.017524782 RMS 0.004587456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014023550 RMS 0.002970351 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= 3.20D-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 -0.51973. Iteration 1 RMS(Cart)= 0.09266866 RMS(Int)= 0.06927674 Iteration 2 RMS(Cart)= 0.06306397 RMS(Int)= 0.01339003 Iteration 3 RMS(Cart)= 0.01323071 RMS(Int)= 0.00616443 Iteration 4 RMS(Cart)= 0.00022638 RMS(Int)= 0.00616145 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00616145 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00616145 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 2.65725 -0.00502 -0.00654 0.00000 -0.00880 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 2.05778 -0.00039 -0.00037 0.00000 -0.00037 2.05741 R6 2.64861 0.00678 0.00571 0.00000 0.00735 2.65596 R7 2.84500 -0.00606 -0.01938 0.00000 -0.02453 2.82047 R8 2.66019 -0.00147 -0.00358 0.00000 -0.00213 2.65807 R9 2.82813 0.00995 0.00486 0.00000 0.00924 2.83738 R10 2.63273 -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 2.09198 -0.00130 -0.00227 0.00000 -0.00227 2.08971 R14 3.45929 0.00132 0.00172 0.00000 -0.00212 3.45717 R15 2.09457 -0.00002 -0.00129 0.00000 -0.00129 2.09328 R16 2.10029 0.00185 -0.00131 0.00000 -0.00131 2.09898 R17 2.66982 0.01396 0.01808 0.00000 0.02328 2.69310 R18 2.10215 -0.00063 -0.00126 0.00000 -0.00126 2.10089 R19 2.76924 -0.00048 -0.00675 0.00000 -0.00675 2.76249 R20 3.16338 0.01402 -0.00321 0.00000 -0.00225 3.16113 A1 2.09409 0.00103 0.00033 0.00000 -0.00071 2.09338 A2 2.09634 -0.00048 -0.00121 0.00000 -0.00069 2.09565 A3 2.09275 -0.00055 0.00088 0.00000 0.00140 2.09414 A4 2.10534 0.00061 -0.00179 0.00000 0.00027 2.10561 A5 2.09052 -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 2.07724 -0.00437 0.00955 0.00000 0.00088 2.07812 A9 2.12643 0.00497 -0.01357 0.00000 -0.00490 2.12153 A10 2.09681 -0.00252 -0.00597 0.00000 -0.01012 2.08668 A11 2.13746 0.00020 0.00025 0.00000 0.01863 2.15610 A12 2.04881 0.00230 0.00560 0.00000 -0.00843 2.04038 A13 2.10090 0.00063 0.00198 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 0.00085 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 1.95258 -0.00092 0.00378 0.00000 0.00149 1.95407 A20 1.95810 0.00144 -0.02248 0.00000 -0.01893 1.93918 A21 1.90780 -0.00093 0.01486 0.00000 0.01540 1.92320 A22 1.91399 0.00049 -0.00222 0.00000 -0.00470 1.90930 A23 1.84743 0.00078 0.00401 0.00000 0.00443 1.85186 A24 1.87919 -0.00093 0.00337 0.00000 0.00376 1.88294 A25 1.91731 0.00012 0.01813 0.00000 0.01174 1.92905 A26 1.94325 -0.00358 0.04839 0.00000 0.07967 2.02292 A27 1.98654 0.00106 -0.03016 0.00000 -0.03839 1.94816 A28 1.92425 0.00071 -0.05336 0.00000 -0.06289 1.86135 A29 1.89968 -0.00030 0.00411 0.00000 0.00613 1.90581 A30 1.78899 0.00215 0.00993 0.00000 -0.00041 1.78859 A31 1.97563 0.00052 0.09354 0.00000 0.12716 2.10279 A32 1.87638 0.00013 0.00093 0.00000 0.00200 1.87838 A33 1.58961 0.00323 0.05794 0.00000 0.07475 1.66436 A34 1.95778 -0.00413 0.00039 0.00000 -0.00140 1.95637 D1 0.00282 -0.00007 -0.00896 0.00000 -0.00890 -0.00608 D2 -3.13517 -0.00022 -0.01229 0.00000 -0.01265 3.13536 D3 -3.13530 -0.00003 -0.00763 0.00000 -0.00742 3.14046 D4 0.00989 -0.00018 -0.01095 0.00000 -0.01117 -0.00129 D5 -0.00196 0.00004 0.00334 0.00000 0.00362 0.00166 D6 -3.13955 0.00008 0.00417 0.00000 0.00415 -3.13540 D7 3.13617 0.00000 0.00200 0.00000 0.00214 3.13832 D8 -0.00142 0.00004 0.00283 0.00000 0.00267 0.00125 D9 -0.00291 -0.00001 0.00464 0.00000 0.00409 0.00117 D10 -3.12010 -0.00016 -0.01270 0.00000 -0.01358 -3.13367 D11 3.13509 0.00014 0.00796 0.00000 0.00783 -3.14026 D12 0.01790 -0.00001 -0.00938 0.00000 -0.00983 0.00807 D13 0.00216 0.00013 0.00520 0.00000 0.00587 0.00803 D14 3.12772 -0.00082 0.02841 0.00000 0.03046 -3.12500 D15 3.11863 0.00015 0.02292 0.00000 0.02408 -3.14048 D16 -0.03900 -0.00080 0.04613 0.00000 0.04867 0.00967 D17 -0.57781 0.00028 0.14608 0.00000 0.14709 -0.43072 D18 -2.73743 -0.00076 0.16265 0.00000 0.16614 -2.57129 D19 1.46257 0.00010 0.16316 0.00000 0.16335 1.62592 D20 2.58888 0.00020 0.12835 0.00000 0.12889 2.71777 D21 0.42926 -0.00084 0.14492 0.00000 0.14794 0.57720 D22 -1.65392 0.00003 0.14543 0.00000 0.14514 -1.50878 D23 -0.00135 -0.00016 -0.01084 0.00000 -0.01117 -0.01252 D24 -3.13570 -0.00044 -0.01452 0.00000 -0.01442 3.13307 D25 -3.12770 0.00075 -0.03297 0.00000 -0.03441 3.12107 D26 0.02113 0.00047 -0.03665 0.00000 -0.03765 -0.01652 D27 -1.80851 0.00169 -0.36641 0.00000 -0.37074 -2.17925 D28 0.32818 0.00025 -0.38797 0.00000 -0.38754 -0.05936 D29 2.33963 0.00125 -0.36348 0.00000 -0.36043 1.97920 D30 1.31746 0.00073 -0.34363 0.00000 -0.34678 0.97068 D31 -2.82903 -0.00071 -0.36519 0.00000 -0.36357 3.09058 D32 -0.81759 0.00028 -0.34070 0.00000 -0.33646 -1.15405 D33 0.00123 0.00008 0.00660 0.00000 0.00644 0.00766 D34 3.13882 0.00004 0.00578 0.00000 0.00591 -3.13846 D35 3.13559 0.00036 0.01027 0.00000 0.00968 -3.13792 D36 -0.01001 0.00032 0.00945 0.00000 0.00915 -0.00085 D37 1.06614 -0.00043 -0.01686 0.00000 -0.01808 1.04806 D38 -0.91807 0.00279 -0.03976 0.00000 -0.04491 -0.96298 D39 -1.11490 -0.00064 -0.00459 0.00000 -0.00327 -1.11816 D40 -3.09910 0.00257 -0.02749 0.00000 -0.03010 -3.12920 D41 -3.11718 -0.00131 -0.01000 0.00000 -0.00810 -3.12528 D42 1.18180 0.00190 -0.03289 0.00000 -0.03493 1.14687 D43 -1.10774 0.00574 0.51973 0.00000 0.51499 -0.59275 D44 1.02495 0.00394 0.53581 0.00000 0.53796 1.56291 D45 3.04516 0.00501 0.52347 0.00000 0.51940 -2.71863 D46 1.32244 -0.00473 -0.30515 0.00000 -0.29592 1.02652 D47 -0.58742 -0.00561 -0.33328 0.00000 -0.33186 -0.91928 Item Value Threshold Converged? Maximum Force 0.014024 0.000450 NO RMS Force 0.002970 0.000300 NO Maximum Displacement 0.712783 0.001800 NO RMS Displacement 0.158882 0.001200 NO Predicted change in Energy=-3.830605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859758 -1.040848 0.139503 2 6 0 1.609007 -1.394395 0.643927 3 6 0 0.528196 -0.494799 0.577697 4 6 0 0.718520 0.769866 -0.005189 5 6 0 1.981175 1.113100 -0.521312 6 6 0 3.047130 0.218225 -0.446866 7 1 0 -0.909802 -2.005357 1.156741 8 1 0 3.689545 -1.743497 0.196541 9 1 0 1.466148 -2.375672 1.093410 10 6 0 -0.792787 -0.905904 1.137730 11 6 0 -0.361750 1.807779 -0.106089 12 1 0 2.130491 2.089749 -0.981199 13 1 0 4.021155 0.494154 -0.846487 14 1 0 -0.493479 2.131600 -1.160374 15 8 0 -2.057400 -0.630807 -1.192157 16 8 0 -1.648433 1.414976 0.364170 17 16 0 -2.170116 -0.164688 0.188795 18 1 0 -0.136652 2.695881 0.523652 19 1 0 -0.883930 -0.568983 2.189023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394208 0.000000 3 C 2.434412 1.407768 0.000000 4 C 2.807938 2.428650 1.405474 0.000000 5 C 2.418280 2.789951 2.429879 1.406588 0.000000 6 C 1.401500 2.420449 2.811257 2.433477 1.393774 7 H 4.021769 2.642092 2.164466 3.421020 4.571475 8 H 1.088814 2.156539 3.420329 3.896752 3.404995 9 H 2.152636 1.088737 2.164115 3.414714 3.878674 10 C 3.788899 2.500217 1.492529 2.529529 3.810993 11 C 4.307331 3.834100 2.561529 1.501476 2.478767 12 H 3.404180 3.879722 3.417221 2.165259 1.089786 13 H 2.162695 3.406818 3.899627 3.419239 2.156468 14 H 4.795655 4.484261 3.310995 2.158174 2.751300 15 O 5.110763 4.170949 3.136270 3.328139 4.449869 16 O 5.138611 4.310655 2.903540 2.480939 3.748234 17 S 5.105851 4.000137 2.746107 3.042243 4.401160 18 H 4.805121 4.448837 3.259660 2.172677 2.842945 19 H 4.293994 3.046861 2.143823 3.029015 4.287674 6 7 8 9 10 6 C 0.000000 7 H 4.813853 0.000000 8 H 2.162180 4.705799 0.000000 9 H 3.405915 2.405469 2.479417 0.000000 10 C 4.303438 1.105826 4.656039 2.695361 0.000000 11 C 3.776675 4.054023 5.395937 4.720304 3.016115 12 H 2.151358 5.530286 4.302499 4.968434 4.691413 13 H 1.088374 5.880035 2.490975 4.304319 5.391783 14 H 4.087299 4.759912 5.861338 5.406957 3.820641 15 O 5.228054 2.953590 6.016140 4.547940 2.665201 16 O 4.913075 3.587816 6.204680 4.959981 2.591719 17 S 5.269757 2.431742 6.068634 4.350769 1.829457 18 H 4.149356 4.806267 5.869827 5.349228 3.712204 19 H 4.798004 1.769024 5.125050 3.160279 1.107717 11 12 13 14 15 11 C 0.000000 12 H 2.656425 0.000000 13 H 4.635047 2.477636 0.000000 14 H 1.110734 2.630414 4.812658 0.000000 15 O 3.162510 4.998436 6.191434 3.174547 0.000000 16 O 1.425128 4.067628 5.870079 2.042475 2.602812 17 S 2.692168 4.994657 6.311713 3.147111 1.461848 18 H 1.111741 2.787815 4.900229 1.811542 4.207151 19 H 3.345027 5.119170 5.865530 4.320192 3.579557 16 17 18 19 16 O 0.000000 17 S 1.672796 0.000000 18 H 1.987871 3.525615 0.000000 19 H 2.801900 2.412185 3.740484 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 -2.910377 -0.871332 0.138568 2 6 0 -1.681472 -1.436740 -0.198953 3 6 0 -0.536413 -0.630735 -0.343893 4 6 0 -0.639920 0.756533 -0.143563 5 6 0 -1.881691 1.316159 0.207596 6 6 0 -3.011432 0.511356 0.343911 7 1 0 0.792048 -2.337688 -0.423990 8 1 0 -3.790296 -1.503353 0.247239 9 1 0 -1.606011 -2.512035 -0.351902 10 6 0 0.759106 -1.271640 -0.716066 11 6 0 0.514553 1.704728 -0.293720 12 1 0 -1.964129 2.390380 0.371568 13 1 0 -3.968520 0.954152 0.613114 14 1 0 0.651726 2.301223 0.633160 15 8 0 1.999066 -0.441802 1.492364 16 8 0 1.775666 1.108850 -0.586145 17 16 0 2.171830 -0.390196 0.041679 18 1 0 0.369336 2.393997 -1.153830 19 1 0 0.894576 -1.249883 -1.815253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0759942 0.7572327 0.6365124 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 343.9013272081 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\endo\products_pm6_endo_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027598 -0.004432 0.000687 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 -0.034240 0.005758 -0.001005 Ang= -3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776501448573E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-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 -0.000530793 0.000886634 -0.000443858 2 6 -0.000024334 0.000319537 -0.000126998 3 6 -0.001826555 -0.001045846 0.000616935 4 6 0.001925805 -0.000571898 0.002074470 5 6 -0.000024221 -0.000356028 0.000569424 6 6 -0.000334587 -0.001157209 0.000253065 7 1 0.000371981 0.000263845 -0.000349319 8 1 -0.000068307 0.000080068 0.000028715 9 1 0.000031429 0.000015450 -0.000135906 10 6 0.002009610 -0.000660911 -0.001301663 11 6 0.000704215 0.001540416 -0.002175323 12 1 -0.000105322 -0.000120223 -0.000074426 13 1 -0.000077631 -0.000059475 0.000081378 14 1 -0.000354964 0.000424185 -0.000734624 15 8 -0.000212365 0.000609658 -0.000109127 16 8 -0.002231304 0.003897267 0.000233597 17 16 0.000531010 -0.004157771 0.001276631 18 1 0.000286021 -0.000199100 0.000246017 19 1 -0.000069688 0.000291401 0.000071011 ------------------------------------------------------------------- Cartesian Forces: Max 0.004157771 RMS 0.001121180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003607260 RMS 0.000724388 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 --- 0.02515 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07568 0.09836 0.10702 0.12176 0.12357 Eigenvalues --- 0.15451 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21729 0.22001 0.22684 0.23065 Eigenvalues --- 0.24278 0.24713 0.32492 0.32539 0.32888 Eigenvalues --- 0.33161 0.33230 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38366 0.39552 0.41448 Eigenvalues --- 0.43922 0.45746 0.46105 0.46437 0.50128 Eigenvalues --- 0.91979 RFO step: Lambda=-1.86393821D-04 EMin= 2.77288104D-04 Quartic linear search produced a step of -0.10454. Iteration 1 RMS(Cart)= 0.01807810 RMS(Int)= 0.00053956 Iteration 2 RMS(Cart)= 0.00027749 RMS(Int)= 0.00049633 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049633 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 -0.00040 -0.00147 -0.00205 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66030 -0.00066 -0.00047 -0.00040 -0.00081 2.65948 R5 2.05741 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65596 0.00041 0.00038 -0.00254 -0.00206 2.65390 R7 2.82047 -0.00284 -0.00133 -0.00425 -0.00602 2.81445 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 0.00027 -0.00085 -0.00064 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00016 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00020 -0.00020 2.05653 R13 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08908 R14 3.45717 -0.00032 0.00057 -0.00260 -0.00237 3.45480 R15 2.09328 0.00016 -0.00012 0.00080 0.00067 2.09396 R16 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 R17 2.69310 0.00235 0.00120 0.00110 0.00275 2.69585 R18 2.10089 0.00004 -0.00012 0.00027 0.00014 2.10103 R19 2.76249 -0.00011 -0.00065 0.00107 0.00041 2.76291 R20 3.16113 0.00361 -0.00041 0.00730 0.00703 3.16816 A1 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09292 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A3 2.09414 -0.00005 0.00003 0.00007 0.00015 2.09429 A4 2.10561 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 0.00043 2.08394 A8 2.07812 -0.00100 0.00183 -0.00553 -0.00437 2.07375 A9 2.12153 0.00085 -0.00222 0.00549 0.00391 2.12545 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00120 2.08549 A11 2.15610 0.00081 -0.00190 0.00432 0.00381 2.15990 A12 2.04038 -0.00012 0.00201 -0.00347 -0.00262 2.03776 A13 2.10629 0.00020 -0.00017 0.00083 0.00094 2.10723 A14 2.09039 -0.00016 0.00015 -0.00088 -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 2.09062 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 1.95407 -0.00040 0.00061 -0.00325 -0.00284 1.95124 A20 1.93918 0.00004 -0.00254 0.00629 0.00402 1.94320 A21 1.92320 0.00011 0.00138 -0.00282 -0.00138 1.92183 A22 1.90930 0.00027 0.00004 0.00034 0.00023 1.90953 A23 1.85186 0.00023 0.00034 0.00162 0.00200 1.85386 A24 1.88294 -0.00024 0.00028 -0.00243 -0.00214 1.88080 A25 1.92905 0.00050 0.00242 -0.00052 0.00143 1.93048 A26 2.02292 -0.00096 0.00140 -0.00824 -0.00432 2.01860 A27 1.94816 -0.00011 -0.00205 0.00198 -0.00077 1.94738 A28 1.86135 0.00054 -0.00416 0.00966 0.00471 1.86606 A29 1.90581 0.00003 0.00019 0.00153 0.00186 1.90767 A30 1.78859 0.00003 0.00204 -0.00394 -0.00271 1.78587 A31 2.10279 -0.00162 0.00552 -0.01725 -0.00897 2.09382 A32 1.87838 0.00017 -0.00002 0.00121 0.00126 1.87964 A33 1.66436 0.00129 0.00384 -0.00108 0.00414 1.66851 A34 1.95637 -0.00078 0.00023 -0.00443 -0.00437 1.95200 D1 -0.00608 -0.00001 -0.00087 0.00339 0.00253 -0.00355 D2 3.13536 -0.00015 -0.00115 0.00271 0.00155 3.13691 D3 3.14046 0.00003 -0.00076 0.00206 0.00131 -3.14141 D4 -0.00129 -0.00010 -0.00103 0.00138 0.00034 -0.00095 D5 0.00166 0.00003 0.00029 -0.00156 -0.00125 0.00042 D6 -3.13540 0.00005 0.00040 -0.00130 -0.00090 -3.13630 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 0.00051 -0.00108 -0.00060 0.00057 D10 -3.13367 -0.00030 -0.00113 0.00400 0.00282 -3.13086 D11 -3.14026 0.00010 0.00078 -0.00040 0.00038 -3.13989 D12 0.00807 -0.00016 -0.00086 0.00468 0.00379 0.01187 D13 0.00803 0.00005 0.00043 -0.00303 -0.00257 0.00546 D14 -3.12500 -0.00048 0.00253 -0.02385 -0.02121 3.13697 D15 -3.14048 0.00032 0.00209 -0.00828 -0.00612 3.13658 D16 0.00967 -0.00022 0.00419 -0.02910 -0.02477 -0.01510 D17 -0.43072 0.00003 0.01401 -0.02545 -0.01139 -0.44211 D18 -2.57129 -0.00007 0.01535 -0.02813 -0.01257 -2.58386 D19 1.62592 0.00013 0.01574 -0.02730 -0.01157 1.61435 D20 2.71777 -0.00024 0.01234 -0.02024 -0.00787 2.70990 D21 0.57720 -0.00034 0.01368 -0.02292 -0.00905 0.56815 D22 -1.50878 -0.00014 0.01408 -0.02209 -0.00805 -1.51683 D23 -0.01252 -0.00003 -0.00101 0.00488 0.00386 -0.00866 D24 3.13307 -0.00021 -0.00141 -0.00117 -0.00257 3.13050 D25 3.12107 0.00047 -0.00303 0.02438 0.02125 -3.14086 D26 -0.01652 0.00029 -0.00344 0.01833 0.01482 -0.00170 D27 -2.17925 0.00066 -0.03494 0.08438 0.04908 -2.13018 D28 -0.05936 0.00106 -0.03752 0.09079 0.05331 -0.00605 D29 1.97920 0.00035 -0.03543 0.08143 0.04624 2.02544 D30 0.97068 0.00014 -0.03286 0.06406 0.03090 1.00158 D31 3.09058 0.00055 -0.03545 0.07046 0.03513 3.12571 D32 -1.15405 -0.00016 -0.03335 0.06111 0.02806 -1.12599 D33 0.00766 0.00000 0.00065 -0.00259 -0.00195 0.00572 D34 -3.13846 -0.00003 0.00054 -0.00285 -0.00230 -3.14076 D35 -3.13792 0.00018 0.00105 0.00345 0.00447 -3.13345 D36 -0.00085 0.00015 0.00094 0.00319 0.00412 0.00327 D37 1.04806 -0.00027 -0.00150 0.01265 0.01107 1.05912 D38 -0.96298 0.00001 -0.00330 0.01756 0.01382 -0.94916 D39 -1.11816 0.00001 -0.00058 0.01222 0.01175 -1.10641 D40 -3.12920 0.00030 -0.00238 0.01713 0.01450 -3.11470 D41 -3.12528 -0.00027 -0.00116 0.01144 0.01043 -3.11485 D42 1.14687 0.00002 -0.00296 0.01634 0.01318 1.16005 D43 -0.59275 0.00018 0.05070 -0.09271 -0.04242 -0.63517 D44 1.56291 0.00060 0.05153 -0.09145 -0.03983 1.52308 D45 -2.71863 0.00084 0.05099 -0.08776 -0.03715 -2.75578 D46 1.02652 -0.00044 -0.03044 0.04123 0.01152 1.03804 D47 -0.91928 -0.00104 -0.03234 0.04155 0.00931 -0.90997 Item Value Threshold Converged? Maximum Force 0.003607 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.085377 0.001800 NO RMS Displacement 0.018060 0.001200 NO Predicted change in Energy=-9.269154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859363 -1.041169 0.140034 2 6 0 1.607784 -1.395436 0.639571 3 6 0 0.528258 -0.494765 0.576184 4 6 0 0.720346 0.772321 0.001825 5 6 0 1.985297 1.117539 -0.506034 6 6 0 3.049754 0.221062 -0.435886 7 1 0 -0.903565 -2.010640 1.137455 8 1 0 3.687864 -1.745432 0.193827 9 1 0 1.462780 -2.379299 1.082567 10 6 0 -0.787906 -0.911215 1.135137 11 6 0 -0.363742 1.806559 -0.121526 12 1 0 2.135835 2.095808 -0.961868 13 1 0 4.025017 0.498358 -0.831225 14 1 0 -0.508927 2.096411 -1.185128 15 8 0 -2.081012 -0.612351 -1.176456 16 8 0 -1.642298 1.424401 0.382838 17 16 0 -2.172359 -0.156671 0.209781 18 1 0 -0.133476 2.713816 0.478472 19 1 0 -0.872239 -0.588919 2.191945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393374 0.000000 3 C 2.433687 1.407338 0.000000 4 C 2.807711 2.427640 1.404383 0.000000 5 C 2.416903 2.787467 2.427691 1.406128 0.000000 6 C 1.400414 2.418460 2.809739 2.433438 1.393435 7 H 4.011776 2.633104 2.159403 3.416375 4.564218 8 H 1.088712 2.155903 3.419572 3.896422 3.403696 9 H 2.151605 1.088696 2.163614 3.413491 3.876152 10 C 3.782815 2.493870 1.489345 2.528540 3.807879 11 C 4.308871 3.836528 2.564869 1.503366 2.478018 12 H 3.402691 3.877142 3.414817 2.164239 1.089704 13 H 2.161536 3.404807 3.898002 3.419047 2.156292 14 H 4.790182 4.472470 3.300328 2.161755 2.764147 15 O 5.130725 4.185498 3.145451 3.339651 4.469547 16 O 5.138379 4.310501 2.903772 2.480416 3.747492 17 S 5.109347 4.001091 2.746250 3.045326 4.407051 18 H 4.813682 4.465858 3.277565 2.173846 2.829585 19 H 4.282490 3.034938 2.140313 3.030829 4.284460 6 7 8 9 10 6 C 0.000000 7 H 4.804646 0.000000 8 H 2.161208 4.694890 0.000000 9 H 3.403831 2.395520 2.478435 0.000000 10 C 4.298581 1.105494 4.649139 2.687680 0.000000 11 C 3.776847 4.055545 5.397369 4.723074 3.024138 12 H 2.150948 5.523407 4.301110 4.965813 4.689124 13 H 1.088267 5.870409 2.489778 4.302159 5.386809 14 H 4.091761 4.734765 5.854428 5.390923 3.808842 15 O 5.250502 2.948860 6.036677 4.558920 2.665503 16 O 4.912604 3.593700 6.204368 4.959765 2.598276 17 S 5.275417 2.430558 6.071789 4.349260 1.828204 18 H 4.145217 4.831954 5.879502 5.371479 3.741702 19 H 4.789947 1.770373 5.111216 3.144598 1.108074 11 12 13 14 15 11 C 0.000000 12 H 2.652871 0.000000 13 H 4.634249 2.477483 0.000000 14 H 1.111909 2.654169 4.820339 0.000000 15 O 3.148494 5.016171 6.215823 3.131919 0.000000 16 O 1.426581 4.066117 5.869409 2.048083 2.602350 17 S 2.689820 5.000696 6.318245 3.128763 1.462067 18 H 1.111817 2.757950 4.890463 1.813759 4.194648 19 H 3.368832 5.118867 5.857034 4.329851 3.578799 16 17 18 19 16 O 0.000000 17 S 1.676516 0.000000 18 H 1.987028 3.531138 0.000000 19 H 2.814127 2.409590 3.793391 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 -2.912487 -0.871054 0.141854 2 6 0 -1.682823 -1.436966 -0.188545 3 6 0 -0.538081 -0.631593 -0.335312 4 6 0 -0.642249 0.755917 -0.144896 5 6 0 -1.886102 1.316428 0.195473 6 6 0 -3.015370 0.512130 0.335190 7 1 0 0.782302 -2.339268 -0.394090 8 1 0 -3.791951 -1.503067 0.253186 9 1 0 -1.606131 -2.513212 -0.333704 10 6 0 0.752276 -1.278180 -0.702808 11 6 0 0.516256 1.705673 -0.271152 12 1 0 -1.968992 2.391306 0.354289 13 1 0 -3.973576 0.956001 0.598140 14 1 0 0.663075 2.271789 0.674522 15 8 0 2.020116 -0.432310 1.483968 16 8 0 1.770738 1.109842 -0.597330 17 16 0 2.173105 -0.391704 0.030495 18 1 0 0.368627 2.421583 -1.108897 19 1 0 0.881608 -1.272261 -1.803293 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0819766 0.7561451 0.6347454 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 343.8690446976 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\endo\products_pm6_endo_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000929 -0.000907 -0.000079 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777918128261E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 0.000115572 0.000212957 -0.000174181 2 6 0.000182272 -0.000351534 0.000161374 3 6 -0.000732520 -0.000682106 0.000558799 4 6 0.000920100 0.000627155 0.000426978 5 6 0.000104783 0.000103783 -0.000060256 6 6 0.000175015 -0.000361487 -0.000014296 7 1 -0.000032360 -0.000104848 -0.000172776 8 1 0.000014515 -0.000036418 0.000006196 9 1 0.000023810 -0.000089463 -0.000085777 10 6 0.000163530 -0.000509136 -0.000618961 11 6 0.000373431 0.000753423 -0.001043026 12 1 0.000023992 0.000042488 0.000024709 13 1 0.000014156 0.000039015 0.000031975 14 1 -0.000219466 -0.000018249 0.000059164 15 8 -0.000064279 0.000625892 -0.000073483 16 8 -0.001138487 0.002959168 -0.000399654 17 16 -0.000028696 -0.003187558 0.001150715 18 1 0.000242297 -0.000154219 -0.000000047 19 1 -0.000137664 0.000131138 0.000222548 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187558 RMS 0.000701425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002627488 RMS 0.000418771 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=-9.27D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.6054D-01 4.1573D-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 0.01157 0.01615 0.01727 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02517 0.04462 0.05921 0.06310 0.06743 Eigenvalues --- 0.07102 0.09928 0.10724 0.12135 0.12338 Eigenvalues --- 0.14936 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19913 0.21149 0.22000 0.22701 0.22962 Eigenvalues --- 0.24433 0.24701 0.31936 0.32500 0.32652 Eigenvalues --- 0.33169 0.33299 0.33805 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37177 0.39711 0.41560 Eigenvalues --- 0.42612 0.44727 0.45814 0.46174 0.54844 Eigenvalues --- 0.91977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.55670817D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97941 -0.97941 Iteration 1 RMS(Cart)= 0.03928748 RMS(Int)= 0.00101527 Iteration 2 RMS(Cart)= 0.00121803 RMS(Int)= 0.00031931 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00031931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00018 -0.00154 0.00171 0.00025 2.63334 R2 2.64640 -0.00011 -0.00201 0.00146 -0.00041 2.64599 R3 2.05737 0.00003 -0.00019 0.00037 0.00018 2.05755 R4 2.65948 0.00048 -0.00080 0.00322 0.00237 2.66185 R5 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R6 2.65390 0.00132 -0.00202 0.00235 0.00006 2.65396 R7 2.81445 -0.00014 -0.00589 0.00404 -0.00168 2.81277 R8 2.65720 0.00029 -0.00085 0.00163 0.00070 2.65790 R9 2.84095 0.00128 0.00350 0.00076 0.00394 2.84489 R10 2.63321 0.00029 -0.00063 0.00106 0.00049 2.63370 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 2.08908 0.00011 -0.00061 0.00147 0.00085 2.08993 R14 3.45480 -0.00019 -0.00232 -0.00303 -0.00507 3.44974 R15 2.09396 0.00026 0.00066 0.00197 0.00263 2.09658 R16 2.10120 -0.00003 0.00217 -0.00115 0.00102 2.10223 R17 2.69585 0.00131 0.00269 0.00090 0.00341 2.69926 R18 2.10103 -0.00008 0.00014 0.00011 0.00025 2.10128 R19 2.76291 -0.00013 0.00041 0.00009 0.00050 2.76340 R20 3.16816 0.00263 0.00688 0.00771 0.01469 3.18284 A1 2.09292 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 0.00060 0.00097 2.10712 A5 2.08896 -0.00007 -0.00040 -0.00080 -0.00112 2.08783 A6 2.08808 0.00005 -0.00013 0.00020 0.00015 2.08823 A7 2.08394 -0.00015 0.00042 -0.00155 -0.00106 2.08288 A8 2.07375 -0.00019 -0.00428 -0.00155 -0.00520 2.06855 A9 2.12545 0.00034 0.00383 0.00308 0.00621 2.13165 A10 2.08549 -0.00025 -0.00117 0.00066 -0.00031 2.08518 A11 2.15990 0.00020 0.00373 0.00139 0.00377 2.16367 A12 2.03776 0.00005 -0.00256 -0.00210 -0.00387 2.03388 A13 2.10723 0.00010 0.00093 0.00040 0.00112 2.10835 A14 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08879 A15 2.08644 -0.00006 -0.00006 -0.00045 -0.00042 2.08602 A16 2.09062 0.00013 -0.00020 -0.00022 -0.00040 2.09021 A17 2.09543 -0.00005 -0.00015 0.00061 0.00045 2.09588 A18 2.09713 -0.00009 0.00035 -0.00040 -0.00005 2.09708 A19 1.95124 -0.00003 -0.00278 0.00017 -0.00251 1.94873 A20 1.94320 0.00000 0.00394 0.00716 0.01070 1.95390 A21 1.92183 0.00011 -0.00135 -0.00062 -0.00183 1.92000 A22 1.90953 0.00007 0.00023 -0.00366 -0.00317 1.90635 A23 1.85386 0.00007 0.00196 -0.00009 0.00181 1.85567 A24 1.88080 -0.00022 -0.00210 -0.00349 -0.00561 1.87518 A25 1.93048 0.00011 0.00140 -0.00257 -0.00093 1.92955 A26 2.01860 -0.00015 -0.00423 -0.00077 -0.00662 2.01197 A27 1.94738 -0.00012 -0.00076 0.00006 -0.00021 1.94718 A28 1.86606 0.00013 0.00461 0.00099 0.00618 1.87225 A29 1.90767 0.00006 0.00182 0.00150 0.00322 1.91089 A30 1.78587 -0.00002 -0.00266 0.00124 -0.00100 1.78487 A31 2.09382 -0.00079 -0.00879 -0.00676 -0.01663 2.07719 A32 1.87964 0.00019 0.00123 0.00095 0.00218 1.88182 A33 1.66851 0.00082 0.00406 0.00499 0.00833 1.67684 A34 1.95200 -0.00077 -0.00428 -0.01035 -0.01444 1.93757 D1 -0.00355 -0.00003 0.00247 0.00173 0.00418 0.00063 D2 3.13691 -0.00010 0.00151 -0.00069 0.00080 3.13771 D3 -3.14141 0.00000 0.00129 0.00041 0.00169 -3.13972 D4 -0.00095 -0.00007 0.00033 -0.00201 -0.00169 -0.00264 D5 0.00042 -0.00001 -0.00122 -0.00376 -0.00499 -0.00457 D6 -3.13630 0.00001 -0.00088 -0.00356 -0.00443 -3.14073 D7 3.13828 -0.00004 -0.00004 -0.00245 -0.00250 3.13577 D8 0.00156 -0.00003 0.00030 -0.00225 -0.00195 -0.00039 D9 0.00057 0.00003 -0.00059 0.00299 0.00243 0.00301 D10 -3.13086 -0.00016 0.00276 0.00466 0.00736 -3.12350 D11 -3.13989 0.00010 0.00037 0.00541 0.00581 -3.13407 D12 0.01187 -0.00009 0.00372 0.00708 0.01074 0.02261 D13 0.00546 0.00001 -0.00252 -0.00562 -0.00815 -0.00269 D14 3.13697 -0.00025 -0.02077 -0.01067 -0.03163 3.10534 D15 3.13658 0.00020 -0.00600 -0.00737 -0.01333 3.12325 D16 -0.01510 -0.00006 -0.02426 -0.01242 -0.03681 -0.05191 D17 -0.44211 -0.00006 -0.01116 -0.02240 -0.03365 -0.47576 D18 -2.58386 -0.00012 -0.01231 -0.02298 -0.03550 -2.61937 D19 1.61435 0.00008 -0.01133 -0.02280 -0.03414 1.58021 D20 2.70990 -0.00026 -0.00771 -0.02066 -0.02854 2.68136 D21 0.56815 -0.00032 -0.00887 -0.02124 -0.03039 0.53776 D22 -1.51683 -0.00012 -0.00789 -0.02106 -0.02902 -1.54585 D23 -0.00866 -0.00005 0.00378 0.00363 0.00741 -0.00125 D24 3.13050 -0.00004 -0.00252 0.00489 0.00238 3.13287 D25 -3.14086 0.00019 0.02081 0.00831 0.02914 -3.11173 D26 -0.00170 0.00020 0.01452 0.00957 0.02410 0.02240 D27 -2.13018 0.00042 0.04807 0.04741 0.09581 -2.03437 D28 -0.00605 0.00057 0.05221 0.04612 0.09842 0.09237 D29 2.02544 0.00035 0.04529 0.04725 0.09249 2.11793 D30 1.00158 0.00017 0.03026 0.04249 0.07298 1.07456 D31 3.12571 0.00032 0.03441 0.04120 0.07558 -3.08189 D32 -1.12599 0.00010 0.02748 0.04234 0.06966 -1.05633 D33 0.00572 0.00005 -0.00191 0.00108 -0.00081 0.00490 D34 -3.14076 0.00003 -0.00225 0.00088 -0.00137 3.14106 D35 -3.13345 0.00005 0.00438 -0.00018 0.00422 -3.12923 D36 0.00327 0.00003 0.00404 -0.00038 0.00366 0.00692 D37 1.05912 -0.00023 0.01084 0.01329 0.02411 1.08323 D38 -0.94916 0.00023 0.01354 0.02225 0.03583 -0.91333 D39 -1.10641 -0.00023 0.01151 0.01072 0.02219 -1.08423 D40 -3.11470 0.00023 0.01421 0.01968 0.03390 -3.08079 D41 -3.11485 -0.00024 0.01021 0.01461 0.02469 -3.09017 D42 1.16005 0.00023 0.01291 0.02357 0.03641 1.19645 D43 -0.63517 0.00026 -0.04154 -0.03884 -0.07993 -0.71510 D44 1.52308 0.00041 -0.03901 -0.04194 -0.08089 1.44219 D45 -2.75578 0.00051 -0.03638 -0.03936 -0.07537 -2.83115 D46 1.03804 -0.00032 0.01128 0.00722 0.01807 1.05611 D47 -0.90997 -0.00071 0.00912 0.00656 0.01564 -0.89433 Item Value Threshold Converged? Maximum Force 0.002627 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.183074 0.001800 NO RMS Displacement 0.039201 0.001200 NO Predicted change in Energy=-1.000318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.864442 -1.039381 0.144188 2 6 0 1.609582 -1.398398 0.632337 3 6 0 0.528648 -0.497318 0.571013 4 6 0 0.723721 0.774050 0.007146 5 6 0 1.994189 1.126173 -0.482919 6 6 0 3.059266 0.229941 -0.413858 7 1 0 -0.905698 -2.022038 1.091916 8 1 0 3.692322 -1.744726 0.195248 9 1 0 1.462161 -2.387990 1.062089 10 6 0 -0.784221 -0.923381 1.128097 11 6 0 -0.366510 1.799944 -0.151989 12 1 0 2.147315 2.108873 -0.928583 13 1 0 4.037822 0.513224 -0.796739 14 1 0 -0.543982 2.017536 -1.228421 15 8 0 -2.140076 -0.564092 -1.138497 16 8 0 -1.625556 1.446070 0.422345 17 16 0 -2.182566 -0.135015 0.258819 18 1 0 -0.120444 2.743965 0.381594 19 1 0 -0.853638 -0.637058 2.197728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393506 0.000000 3 C 2.435559 1.408590 0.000000 4 C 2.808914 2.427992 1.404413 0.000000 5 C 2.416656 2.786607 2.427819 1.406500 0.000000 6 C 1.400196 2.418180 2.811210 2.434762 1.393696 7 H 4.009708 2.631876 2.157188 3.413187 4.560777 8 H 1.088809 2.156107 3.421412 3.897718 3.403767 9 H 2.151205 1.088904 2.165004 3.414191 3.875493 10 C 3.780777 2.490324 1.488454 2.532132 3.809935 11 C 4.311443 3.840508 2.569329 1.505453 2.477173 12 H 3.402442 3.876413 3.414836 2.164246 1.089845 13 H 2.161653 3.404836 3.899518 3.420164 2.156530 14 H 4.779765 4.446219 3.273070 2.163320 2.791526 15 O 5.188100 4.229877 3.170011 3.362210 4.514303 16 O 5.139545 4.312912 2.905073 2.478529 3.744916 17 S 5.128675 4.014478 2.753072 3.055527 4.425613 18 H 4.824895 4.496113 3.311059 2.175635 2.799341 19 H 4.266499 3.016213 2.139262 3.045971 4.290102 6 7 8 9 10 6 C 0.000000 7 H 4.802052 0.000000 8 H 2.161269 4.692836 0.000000 9 H 3.403341 2.396156 2.477665 0.000000 10 C 4.298856 1.105945 4.645886 2.682474 0.000000 11 C 3.777489 4.055314 5.399943 4.728300 3.038026 12 H 2.151042 5.519758 4.301194 4.965279 4.692376 13 H 1.088310 5.867961 2.490331 4.301897 5.387107 14 H 4.103950 4.672576 5.841894 5.355344 3.776226 15 O 5.309308 2.936671 6.098331 4.598401 2.665498 16 O 4.911798 3.604759 6.205851 4.964200 2.611556 17 S 5.297404 2.425963 6.091758 4.359492 1.825522 18 H 4.130812 4.882209 5.892390 5.413379 3.800959 19 H 4.783605 1.773049 5.089460 3.117429 1.109464 11 12 13 14 15 11 C 0.000000 12 H 2.649123 0.000000 13 H 4.633519 2.477397 0.000000 14 H 1.112452 2.709488 4.841718 0.000000 15 O 3.115670 5.056731 6.280433 3.036513 0.000000 16 O 1.428385 4.061880 5.867727 2.054606 2.596480 17 S 2.685310 5.019246 6.342526 3.087122 1.462329 18 H 1.111951 2.694928 4.863728 1.816379 4.163272 19 H 3.420153 5.130270 5.849475 4.345257 3.576402 16 17 18 19 16 O 0.000000 17 S 1.684289 0.000000 18 H 1.987852 3.543437 0.000000 19 H 2.843811 2.403636 3.907330 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 -2.923436 -0.869972 0.146195 2 6 0 -1.690561 -1.440547 -0.164164 3 6 0 -0.542713 -0.637643 -0.312209 4 6 0 -0.648239 0.752200 -0.140230 5 6 0 -1.897262 1.317827 0.173220 6 6 0 -3.028744 0.516237 0.313185 7 1 0 0.776570 -2.344376 -0.316249 8 1 0 -3.803688 -1.500620 0.259963 9 1 0 -1.613033 -2.519436 -0.289462 10 6 0 0.744170 -1.296050 -0.667072 11 6 0 0.516637 1.701668 -0.229449 12 1 0 -1.981386 2.395071 0.315458 13 1 0 -3.989940 0.964981 0.556392 14 1 0 0.686509 2.204434 0.748262 15 8 0 2.072719 -0.400860 1.463296 16 8 0 1.756046 1.111115 -0.623653 17 16 0 2.181018 -0.392552 0.005007 18 1 0 0.358983 2.468961 -1.018651 19 1 0 0.860467 -1.332550 -1.769821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0975583 0.7512914 0.6292406 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 343.6268158800 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\endo\products_pm6_endo_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003516 -0.002108 -0.000561 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779165986517E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 -0.000114721 0.000137406 0.000215198 2 6 -0.000061055 0.000121678 -0.000051307 3 6 0.000649333 -0.000560940 0.000407915 4 6 0.000360265 0.000745806 -0.000944175 5 6 0.000129928 -0.000195408 -0.000224384 6 6 -0.000084639 0.000059241 0.000048469 7 1 -0.000045370 -0.000160636 -0.000026975 8 1 -0.000047610 -0.000015903 -0.000038168 9 1 -0.000004732 0.000102075 -0.000008637 10 6 -0.000645943 0.000027550 -0.000031068 11 6 -0.000244256 -0.000361714 0.000545492 12 1 0.000062555 0.000014124 0.000139453 13 1 -0.000019378 0.000022692 0.000036064 14 1 -0.000029434 -0.000128566 0.000513229 15 8 0.000003634 0.000315928 -0.000264244 16 8 0.000158783 0.001109528 -0.000830626 17 16 -0.000124452 -0.000768263 0.000796849 18 1 -0.000101630 -0.000272056 -0.000241468 19 1 0.000158722 -0.000192541 -0.000041619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109528 RMS 0.000363172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000633757 RMS 0.000187710 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= 2.82D-01 DXNew= 4.3818D-01 8.4692D-01 Trust test= 1.25D+00 RLast= 2.82D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00676 0.01236 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02602 0.04425 0.05701 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12158 0.12311 Eigenvalues --- 0.14753 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19665 0.21349 0.22000 0.22727 0.23088 Eigenvalues --- 0.24528 0.24664 0.31727 0.32506 0.32751 Eigenvalues --- 0.33174 0.33446 0.34813 0.34881 0.34935 Eigenvalues --- 0.35005 0.35041 0.38007 0.41451 0.41536 Eigenvalues --- 0.42711 0.44538 0.45834 0.46284 0.55636 Eigenvalues --- 0.92018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.47414513D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36333 -0.41995 0.05662 Iteration 1 RMS(Cart)= 0.03076273 RMS(Int)= 0.00063739 Iteration 2 RMS(Cart)= 0.00074935 RMS(Int)= 0.00021151 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00021151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63334 -0.00014 0.00018 -0.00109 -0.00085 2.63249 R2 2.64599 -0.00001 -0.00003 -0.00045 -0.00038 2.64561 R3 2.05755 -0.00003 0.00008 -0.00024 -0.00017 2.05738 R4 2.66185 -0.00035 0.00091 -0.00162 -0.00075 2.66110 R5 2.05773 -0.00010 0.00015 -0.00037 -0.00023 2.05750 R6 2.65396 0.00063 0.00014 -0.00063 -0.00066 2.65330 R7 2.81277 0.00059 -0.00027 0.00067 0.00051 2.81328 R8 2.65790 0.00002 0.00030 -0.00046 -0.00021 2.65769 R9 2.84489 0.00001 0.00123 -0.00050 0.00055 2.84544 R10 2.63370 -0.00017 0.00022 -0.00094 -0.00068 2.63302 R11 2.05951 -0.00004 0.00011 -0.00015 -0.00004 2.05947 R12 2.05661 -0.00002 0.00004 -0.00019 -0.00015 2.05646 R13 2.08993 0.00017 0.00034 0.00078 0.00112 2.09105 R14 3.44974 0.00004 -0.00171 -0.00135 -0.00290 3.44684 R15 2.09658 -0.00010 0.00092 0.00014 0.00105 2.09764 R16 2.10223 -0.00052 0.00025 -0.00064 -0.00039 2.10184 R17 2.69926 -0.00039 0.00108 -0.00247 -0.00150 2.69775 R18 2.10128 -0.00037 0.00008 -0.00055 -0.00047 2.10081 R19 2.76340 0.00016 0.00016 0.00053 0.00069 2.76409 R20 3.18284 0.00052 0.00494 0.00200 0.00699 3.18983 A1 2.09262 0.00013 -0.00008 0.00022 0.00017 2.09279 A2 2.09598 -0.00009 -0.00002 -0.00028 -0.00031 2.09567 A3 2.09458 -0.00004 0.00010 0.00006 0.00014 2.09472 A4 2.10712 0.00000 0.00032 0.00017 0.00038 2.10749 A5 2.08783 0.00003 -0.00039 0.00015 -0.00019 2.08765 A6 2.08823 -0.00003 0.00006 -0.00031 -0.00019 2.08804 A7 2.08288 -0.00006 -0.00041 -0.00023 -0.00061 2.08227 A8 2.06855 0.00008 -0.00164 -0.00170 -0.00290 2.06565 A9 2.13165 -0.00002 0.00203 0.00190 0.00345 2.13510 A10 2.08518 -0.00004 -0.00004 0.00039 0.00050 2.08568 A11 2.16367 -0.00033 0.00115 -0.00086 -0.00052 2.16315 A12 2.03388 0.00037 -0.00126 0.00054 -0.00014 2.03375 A13 2.10835 -0.00008 0.00035 -0.00039 -0.00019 2.10817 A14 2.08879 0.00007 -0.00021 0.00033 0.00019 2.08898 A15 2.08602 0.00000 -0.00015 0.00008 0.00000 2.08603 A16 2.09021 0.00004 -0.00014 -0.00015 -0.00027 2.08994 A17 2.09588 0.00000 0.00017 0.00015 0.00031 2.09620 A18 2.09708 -0.00004 -0.00004 0.00001 -0.00004 2.09704 A19 1.94873 0.00000 -0.00075 -0.00225 -0.00291 1.94582 A20 1.95390 0.00004 0.00366 0.00583 0.00914 1.96304 A21 1.92000 -0.00010 -0.00059 -0.00294 -0.00343 1.91656 A22 1.90635 0.00006 -0.00117 -0.00124 -0.00223 1.90413 A23 1.85567 -0.00004 0.00054 -0.00065 -0.00015 1.85552 A24 1.87518 0.00004 -0.00192 0.00103 -0.00086 1.87433 A25 1.92955 -0.00012 -0.00042 -0.00191 -0.00216 1.92739 A26 2.01197 0.00056 -0.00216 -0.00162 -0.00485 2.00713 A27 1.94718 -0.00002 -0.00003 0.00214 0.00242 1.94959 A28 1.87225 -0.00021 0.00198 0.00263 0.00497 1.87722 A29 1.91089 0.00001 0.00106 -0.00022 0.00078 1.91167 A30 1.78487 -0.00024 -0.00021 -0.00085 -0.00076 1.78411 A31 2.07719 -0.00015 -0.00553 -0.00759 -0.01386 2.06333 A32 1.88182 0.00014 0.00072 0.00071 0.00138 1.88320 A33 1.67684 0.00016 0.00279 0.00065 0.00294 1.67977 A34 1.93757 -0.00041 -0.00500 -0.00583 -0.01070 1.92687 D1 0.00063 -0.00007 0.00138 -0.00119 0.00017 0.00080 D2 3.13771 -0.00001 0.00020 0.00033 0.00052 3.13823 D3 -3.13972 -0.00003 0.00054 -0.00039 0.00014 -3.13958 D4 -0.00264 0.00003 -0.00063 0.00113 0.00049 -0.00214 D5 -0.00457 0.00000 -0.00174 0.00031 -0.00144 -0.00601 D6 -3.14073 -0.00001 -0.00156 -0.00100 -0.00255 3.13990 D7 3.13577 -0.00004 -0.00091 -0.00049 -0.00141 3.13436 D8 -0.00039 -0.00005 -0.00072 -0.00180 -0.00252 -0.00291 D9 0.00301 0.00007 0.00092 0.00152 0.00246 0.00547 D10 -3.12350 0.00003 0.00251 0.00369 0.00619 -3.11731 D11 -3.13407 0.00001 0.00209 0.00000 0.00211 -3.13196 D12 0.02261 -0.00003 0.00369 0.00217 0.00583 0.02844 D13 -0.00269 -0.00001 -0.00282 -0.00097 -0.00380 -0.00648 D14 3.10534 0.00006 -0.01029 0.00126 -0.00908 3.09625 D15 3.12325 0.00004 -0.00450 -0.00326 -0.00773 3.11552 D16 -0.05191 0.00010 -0.01197 -0.00102 -0.01302 -0.06493 D17 -0.47576 -0.00006 -0.01158 -0.02373 -0.03538 -0.51114 D18 -2.61937 -0.00017 -0.01219 -0.02473 -0.03702 -2.65639 D19 1.58021 -0.00018 -0.01175 -0.02782 -0.03954 1.54067 D20 2.68136 -0.00011 -0.00992 -0.02147 -0.03149 2.64986 D21 0.53776 -0.00021 -0.01053 -0.02247 -0.03314 0.50461 D22 -1.54585 -0.00022 -0.01009 -0.02556 -0.03566 -1.58152 D23 -0.00125 -0.00006 0.00247 0.00011 0.00258 0.00133 D24 3.13287 0.00008 0.00101 0.00302 0.00401 3.13689 D25 -3.11173 -0.00011 0.00938 -0.00194 0.00749 -3.10424 D26 0.02240 0.00003 0.00792 0.00097 0.00892 0.03132 D27 -2.03437 0.00003 0.03203 0.03218 0.06440 -1.96997 D28 0.09237 0.00007 0.03274 0.03297 0.06574 0.15811 D29 2.11793 0.00012 0.03099 0.03232 0.06324 2.18117 D30 1.07456 0.00009 0.02476 0.03436 0.05927 1.13382 D31 -3.08189 0.00013 0.02547 0.03515 0.06061 -3.02128 D32 -1.05633 0.00018 0.02372 0.03450 0.05811 -0.99822 D33 0.00490 0.00006 -0.00019 0.00023 0.00006 0.00496 D34 3.14106 0.00007 -0.00037 0.00154 0.00118 -3.14095 D35 -3.12923 -0.00008 0.00128 -0.00267 -0.00137 -3.13061 D36 0.00692 -0.00007 0.00110 -0.00136 -0.00026 0.00667 D37 1.08323 -0.00012 0.00813 0.01017 0.01828 1.10152 D38 -0.91333 0.00022 0.01224 0.01604 0.02833 -0.88500 D39 -1.08423 -0.00020 0.00740 0.00990 0.01727 -1.06695 D40 -3.08079 0.00015 0.01150 0.01577 0.02732 -3.05348 D41 -3.09017 -0.00020 0.00838 0.01075 0.01903 -3.07113 D42 1.19645 0.00014 0.01248 0.01662 0.02908 1.22553 D43 -0.71510 0.00011 -0.02664 -0.03592 -0.06231 -0.77742 D44 1.44219 0.00017 -0.02713 -0.03749 -0.06462 1.37757 D45 -2.83115 -0.00001 -0.02528 -0.03709 -0.06216 -2.89331 D46 1.05611 -0.00024 0.00591 0.01173 0.01727 1.07338 D47 -0.89433 -0.00036 0.00516 0.01221 0.01729 -0.87704 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.133930 0.001800 NO RMS Displacement 0.030734 0.001200 NO Predicted change in Energy=-2.694119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869409 -1.035212 0.152987 2 6 0 1.612045 -1.398636 0.630024 3 6 0 0.529560 -0.500396 0.563731 4 6 0 0.725615 0.771901 0.003176 5 6 0 1.999183 1.129522 -0.474379 6 6 0 3.065897 0.236324 -0.398895 7 1 0 -0.911001 -2.029585 1.047361 8 1 0 3.698169 -1.739090 0.208010 9 1 0 1.463855 -2.389869 1.055402 10 6 0 -0.782859 -0.932748 1.117746 11 6 0 -0.368636 1.791445 -0.171186 12 1 0 2.153765 2.114651 -0.914081 13 1 0 4.047182 0.524113 -0.771058 14 1 0 -0.575956 1.957650 -1.251225 15 8 0 -2.186548 -0.515966 -1.109881 16 8 0 -1.606390 1.461830 0.459157 17 16 0 -2.190380 -0.113525 0.296353 18 1 0 -0.109481 2.759168 0.310721 19 1 0 -0.836653 -0.681198 2.197550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393056 0.000000 3 C 2.435084 1.408191 0.000000 4 C 2.807839 2.426917 1.404066 0.000000 5 C 2.415979 2.785886 2.427776 1.406388 0.000000 6 C 1.399995 2.417738 2.811123 2.434220 1.393334 7 H 4.010011 2.634014 2.155814 3.408396 4.556843 8 H 1.088721 2.155439 3.420669 3.896551 3.403107 9 H 2.150589 1.088784 2.164429 3.413059 3.874650 10 C 3.778931 2.488069 1.488725 2.534480 3.811505 11 C 4.310455 3.839486 2.568929 1.505741 2.477224 12 H 3.401826 3.875681 3.414739 2.164244 1.089823 13 H 2.161597 3.404392 3.899352 3.419597 2.156116 14 H 4.774890 4.426183 3.249342 2.161853 2.814361 15 O 5.237094 4.270326 3.190371 3.373157 4.542228 16 O 5.134368 4.309267 2.902336 2.474301 3.739261 17 S 5.145049 4.027566 2.760297 3.061529 4.437526 18 H 4.826591 4.511422 3.331238 2.177429 2.778235 19 H 4.247406 2.994658 2.137426 3.060630 4.296495 6 7 8 9 10 6 C 0.000000 7 H 4.800180 0.000000 8 H 2.161101 4.693969 0.000000 9 H 3.402706 2.402042 2.476640 0.000000 10 C 4.298820 1.106538 4.642996 2.678583 0.000000 11 C 3.777072 4.047133 5.398830 4.727148 3.042064 12 H 2.150701 5.514956 4.300650 4.964428 4.694542 13 H 1.088231 5.866140 2.490476 4.301259 5.386958 14 H 4.117345 4.614520 5.836385 5.327502 3.742891 15 O 5.353469 2.927757 6.153272 4.639548 2.665778 16 O 4.905954 3.608259 6.200589 4.961602 2.616476 17 S 5.313588 2.423244 6.109441 4.371651 1.823987 18 H 4.117198 4.910929 5.894324 5.435302 3.838615 19 H 4.776324 1.773869 5.063794 3.084865 1.110022 11 12 13 14 15 11 C 0.000000 12 H 2.649314 0.000000 13 H 4.633080 2.476952 0.000000 14 H 1.112245 2.754940 4.864051 0.000000 15 O 3.083844 5.079056 6.328977 2.955124 0.000000 16 O 1.427590 4.055949 5.861366 2.057434 2.590394 17 S 2.676986 5.030062 6.360278 3.048135 1.462692 18 H 1.111703 2.652890 4.841855 1.816509 4.130232 19 H 3.455997 5.142142 5.840997 4.350348 3.576118 16 17 18 19 16 O 0.000000 17 S 1.687985 0.000000 18 H 1.986417 3.547212 0.000000 19 H 2.864799 2.401954 3.990616 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 -2.933368 -0.865679 0.144482 2 6 0 -1.698788 -1.441877 -0.146059 3 6 0 -0.547579 -0.643665 -0.289517 4 6 0 -0.651601 0.747432 -0.130054 5 6 0 -1.902819 1.319411 0.161873 6 6 0 -3.037665 0.522195 0.295851 7 1 0 0.773014 -2.346965 -0.241154 8 1 0 -3.815976 -1.493472 0.254900 9 1 0 -1.622569 -2.522031 -0.259668 10 6 0 0.738083 -1.312009 -0.631120 11 6 0 0.518650 1.692002 -0.204601 12 1 0 -1.986274 2.398378 0.290632 13 1 0 -4.000820 0.975809 0.521271 14 1 0 0.711610 2.150393 0.790252 15 8 0 2.114614 -0.366251 1.446638 16 8 0 1.740380 1.104785 -0.652444 17 16 0 2.187424 -0.392493 -0.014005 18 1 0 0.352918 2.493291 -0.957165 19 1 0 0.839886 -1.390641 -1.733663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1149062 0.7475058 0.6256362 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 343.5604186827 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\endo\products_pm6_endo_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004226 -0.001756 -0.000202 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779539817524E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 0.000288469 -0.000012088 0.000080964 2 6 -0.000026375 -0.000277122 0.000166858 3 6 0.000219326 -0.000324095 0.000342616 4 6 0.000271636 0.001022184 -0.001085857 5 6 0.000012440 0.000039536 -0.000213051 6 6 0.000227986 0.000058383 0.000030249 7 1 -0.000055865 -0.000099167 -0.000003154 8 1 0.000040458 -0.000038287 -0.000032687 9 1 0.000012852 -0.000000585 0.000062803 10 6 -0.000701507 -0.000149064 0.000179875 11 6 0.000002644 -0.000180655 0.000694348 12 1 0.000019439 0.000016464 0.000068422 13 1 0.000038181 -0.000003250 -0.000015779 14 1 0.000001469 0.000043791 0.000307284 15 8 -0.000010160 0.000076620 -0.000353340 16 8 -0.000230517 0.000259438 -0.000666831 17 16 -0.000137519 0.000026690 0.000817261 18 1 -0.000073453 -0.000222547 -0.000232605 19 1 0.000100497 -0.000236245 -0.000147377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085857 RMS 0.000314368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951795 RMS 0.000190617 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= -3.74D-05 DEPred=-2.69D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 7.3692D-01 6.5488D-01 Trust test= 1.39D+00 RLast= 2.18D-01 DXMaxT set to 6.55D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00267 0.01313 0.01613 0.01739 Eigenvalues --- 0.02016 0.02101 0.02119 0.02121 0.02138 Eigenvalues --- 0.02554 0.04140 0.05322 0.05969 0.06795 Eigenvalues --- 0.07146 0.10127 0.10850 0.12082 0.12290 Eigenvalues --- 0.14751 0.15989 0.16001 0.16003 0.16017 Eigenvalues --- 0.19552 0.21419 0.22000 0.22751 0.23106 Eigenvalues --- 0.24182 0.24673 0.31464 0.32547 0.32776 Eigenvalues --- 0.33194 0.33644 0.34851 0.34918 0.34995 Eigenvalues --- 0.35020 0.35274 0.38152 0.40675 0.41576 Eigenvalues --- 0.42644 0.44295 0.45838 0.46397 0.57909 Eigenvalues --- 0.92170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-9.72088391D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91313 0.67683 -0.89372 0.30376 Iteration 1 RMS(Cart)= 0.01500822 RMS(Int)= 0.00026445 Iteration 2 RMS(Cart)= 0.00016142 RMS(Int)= 0.00022415 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00039 0.00070 -0.00095 -0.00019 2.63231 R2 2.64561 0.00025 0.00041 -0.00144 -0.00092 2.64469 R3 2.05738 0.00005 0.00018 -0.00016 0.00002 2.05740 R4 2.66110 0.00034 0.00171 -0.00210 -0.00044 2.66066 R5 2.05750 0.00002 0.00028 -0.00041 -0.00014 2.05737 R6 2.65330 0.00095 0.00072 0.00072 0.00126 2.65456 R7 2.81328 0.00084 0.00079 -0.00181 -0.00094 2.81234 R8 2.65769 0.00022 0.00070 -0.00085 -0.00022 2.65747 R9 2.84544 0.00005 0.00119 0.00020 0.00125 2.84669 R10 2.63302 0.00030 0.00054 -0.00049 0.00010 2.63312 R11 2.05947 -0.00001 0.00021 -0.00020 0.00001 2.05947 R12 2.05646 0.00004 0.00012 -0.00017 -0.00005 2.05641 R13 2.09105 0.00010 0.00060 0.00068 0.00128 2.09233 R14 3.44684 0.00014 -0.00202 -0.00181 -0.00371 3.44313 R15 2.09764 -0.00020 0.00125 -0.00044 0.00082 2.09846 R16 2.10184 -0.00029 -0.00004 -0.00088 -0.00091 2.10092 R17 2.69775 0.00003 0.00131 -0.00013 0.00110 2.69885 R18 2.10081 -0.00031 0.00015 -0.00092 -0.00077 2.10004 R19 2.76409 0.00032 0.00011 -0.00027 -0.00016 2.76393 R20 3.18983 0.00004 0.00592 0.00025 0.00623 3.19606 A1 2.09279 0.00007 -0.00005 0.00014 0.00012 2.09292 A2 2.09567 -0.00002 -0.00007 -0.00034 -0.00043 2.09524 A3 2.09472 -0.00005 0.00011 0.00021 0.00030 2.09502 A4 2.10749 -0.00003 0.00037 0.00011 0.00036 2.10785 A5 2.08765 0.00001 -0.00052 0.00005 -0.00041 2.08724 A6 2.08804 0.00001 0.00015 -0.00016 0.00005 2.08809 A7 2.08227 -0.00009 -0.00070 0.00036 -0.00029 2.08198 A8 2.06565 0.00011 -0.00149 -0.00130 -0.00229 2.06336 A9 2.13510 -0.00002 0.00217 0.00094 0.00255 2.13765 A10 2.08568 -0.00004 0.00014 -0.00083 -0.00054 2.08514 A11 2.16315 -0.00042 0.00111 0.00036 0.00068 2.16383 A12 2.03375 0.00047 -0.00148 0.00080 -0.00005 2.03369 A13 2.10817 0.00001 0.00039 0.00021 0.00044 2.10861 A14 2.08898 0.00000 -0.00018 0.00013 0.00003 2.08901 A15 2.08603 -0.00001 -0.00023 -0.00032 -0.00047 2.08556 A16 2.08994 0.00007 -0.00015 0.00002 -0.00012 2.08982 A17 2.09620 -0.00005 0.00029 0.00013 0.00041 2.09661 A18 2.09704 -0.00002 -0.00014 -0.00014 -0.00029 2.09675 A19 1.94582 0.00005 -0.00037 -0.00260 -0.00281 1.94301 A20 1.96304 0.00005 0.00430 0.00421 0.00804 1.97108 A21 1.91656 -0.00010 -0.00036 -0.00124 -0.00150 1.91507 A22 1.90413 0.00003 -0.00175 -0.00207 -0.00360 1.90052 A23 1.85552 -0.00006 0.00047 -0.00070 -0.00030 1.85523 A24 1.87433 0.00001 -0.00259 0.00230 -0.00023 1.87409 A25 1.92739 -0.00007 -0.00080 0.00057 -0.00006 1.92733 A26 2.00713 0.00044 -0.00217 0.00868 0.00546 2.01259 A27 1.94959 -0.00002 -0.00010 -0.00316 -0.00294 1.94665 A28 1.87722 -0.00020 0.00179 -0.00580 -0.00367 1.87354 A29 1.91167 -0.00006 0.00127 -0.00049 0.00071 1.91237 A30 1.78411 -0.00011 0.00030 -0.00019 0.00042 1.78453 A31 2.06333 0.00013 -0.00588 0.00857 0.00188 2.06521 A32 1.88320 0.00003 0.00079 0.00088 0.00169 1.88489 A33 1.67977 0.00010 0.00340 0.00996 0.01272 1.69250 A34 1.92687 -0.00024 -0.00626 -0.00622 -0.01236 1.91451 D1 0.00080 -0.00004 0.00168 -0.00310 -0.00143 -0.00063 D2 3.13823 0.00002 -0.00004 -0.00141 -0.00146 3.13677 D3 -3.13958 -0.00002 0.00059 -0.00172 -0.00114 -3.14072 D4 -0.00214 0.00004 -0.00114 -0.00003 -0.00117 -0.00332 D5 -0.00601 0.00001 -0.00244 0.00182 -0.00062 -0.00664 D6 3.13990 0.00001 -0.00212 0.00036 -0.00175 3.13815 D7 3.13436 -0.00002 -0.00134 0.00044 -0.00091 3.13345 D8 -0.00291 -0.00002 -0.00102 -0.00102 -0.00204 -0.00495 D9 0.00547 0.00003 0.00140 0.00138 0.00280 0.00827 D10 -3.11731 0.00004 0.00295 0.00179 0.00473 -3.11258 D11 -3.13196 -0.00003 0.00313 -0.00031 0.00284 -3.12912 D12 0.02844 -0.00002 0.00468 0.00010 0.00476 0.03320 D13 -0.00648 0.00001 -0.00370 0.00158 -0.00213 -0.00861 D14 3.09625 0.00011 -0.01143 0.01217 0.00068 3.09694 D15 3.11552 0.00000 -0.00533 0.00113 -0.00419 3.11133 D16 -0.06493 0.00010 -0.01306 0.01171 -0.00138 -0.06631 D17 -0.51114 -0.00007 -0.01332 -0.00934 -0.02274 -0.53388 D18 -2.65639 -0.00019 -0.01391 -0.00779 -0.02184 -2.67822 D19 1.54067 -0.00017 -0.01319 -0.01259 -0.02576 1.51491 D20 2.64986 -0.00005 -0.01171 -0.00891 -0.02072 2.62915 D21 0.50461 -0.00017 -0.01230 -0.00736 -0.01981 0.48480 D22 -1.58152 -0.00016 -0.01158 -0.01215 -0.02373 -1.60525 D23 0.00133 -0.00005 0.00298 -0.00286 0.00011 0.00144 D24 3.13689 0.00004 0.00183 0.00042 0.00224 3.13912 D25 -3.10424 -0.00012 0.01008 -0.01267 -0.00251 -3.10675 D26 0.03132 -0.00002 0.00894 -0.00939 -0.00039 0.03093 D27 -1.96997 -0.00007 0.03602 -0.02484 0.01136 -1.95862 D28 0.15811 -0.00007 0.03616 -0.02574 0.01043 0.16854 D29 2.18117 0.00007 0.03503 -0.02243 0.01253 2.19370 D30 1.13382 0.00001 0.02852 -0.01458 0.01408 1.14790 D31 -3.02128 0.00001 0.02865 -0.01548 0.01316 -3.00812 D32 -0.99822 0.00015 0.02752 -0.01217 0.01525 -0.98296 D33 0.00496 0.00004 0.00011 0.00115 0.00128 0.00624 D34 -3.14095 0.00004 -0.00021 0.00262 0.00240 -3.13854 D35 -3.13061 -0.00005 0.00125 -0.00212 -0.00084 -3.13145 D36 0.00667 -0.00006 0.00093 -0.00066 0.00028 0.00695 D37 1.10152 0.00001 0.00928 0.01122 0.02050 1.12202 D38 -0.88500 0.00022 0.01448 0.01373 0.02831 -0.85669 D39 -1.06695 -0.00012 0.00802 0.01314 0.02115 -1.04580 D40 -3.05348 0.00009 0.01322 0.01566 0.02897 -3.02451 D41 -3.07113 -0.00007 0.00974 0.01380 0.02343 -3.04770 D42 1.22553 0.00014 0.01495 0.01631 0.03125 1.25677 D43 -0.77742 0.00010 -0.02886 0.03795 0.00935 -0.76806 D44 1.37757 0.00016 -0.03001 0.04020 0.01019 1.38776 D45 -2.89331 -0.00004 -0.02778 0.03731 0.00974 -2.88357 D46 1.07338 -0.00019 0.00566 -0.03216 -0.02691 1.04647 D47 -0.87704 -0.00021 0.00490 -0.03590 -0.03101 -0.90805 Item Value Threshold Converged? Maximum Force 0.000952 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.075842 0.001800 NO RMS Displacement 0.014992 0.001200 NO Predicted change in Energy=-3.533840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872946 -1.032454 0.159233 2 6 0 1.613734 -1.398087 0.629368 3 6 0 0.530280 -0.501703 0.558821 4 6 0 0.726678 0.770910 -0.002575 5 6 0 2.002133 1.129918 -0.473670 6 6 0 3.070248 0.238902 -0.391543 7 1 0 -0.912144 -2.033097 1.020904 8 1 0 3.702332 -1.735235 0.218836 9 1 0 1.465126 -2.390061 1.052684 10 6 0 -0.780811 -0.937476 1.111961 11 6 0 -0.367918 1.790314 -0.181243 12 1 0 2.158021 2.115460 -0.911991 13 1 0 4.053282 0.529296 -0.756930 14 1 0 -0.580074 1.946611 -1.261324 15 8 0 -2.226682 -0.504134 -1.085164 16 8 0 -1.606922 1.473712 0.454604 17 16 0 -2.196458 -0.105927 0.321868 18 1 0 -0.102291 2.760957 0.290213 19 1 0 -0.824704 -0.707526 2.197459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392957 0.000000 3 C 2.435046 1.407960 0.000000 4 C 2.807983 2.427090 1.404735 0.000000 5 C 2.415519 2.785382 2.427874 1.406273 0.000000 6 C 1.399510 2.417317 2.811249 2.434471 1.393385 7 H 4.008824 2.633742 2.153898 3.405246 4.553177 8 H 1.088731 2.155098 3.420395 3.896704 3.402843 9 H 2.150188 1.088712 2.164193 3.413299 3.874065 10 C 3.777122 2.485740 1.488228 2.536394 3.812233 11 C 4.311281 3.840564 2.570563 1.506402 2.477656 12 H 3.401177 3.875184 3.415022 2.164163 1.089826 13 H 2.161390 3.404118 3.899449 3.419609 2.155967 14 H 4.776626 4.424309 3.246545 2.162018 2.820493 15 O 5.275780 4.299717 3.209912 3.394123 4.574596 16 O 5.141725 4.318610 2.912174 2.479644 3.742348 17 S 5.155944 4.035071 2.765481 3.069011 4.448411 18 H 4.822775 4.511918 3.334253 2.175592 2.769911 19 H 4.234685 2.980229 2.136231 3.071271 4.301411 6 7 8 9 10 6 C 0.000000 7 H 4.797544 0.000000 8 H 2.160858 4.693125 0.000000 9 H 3.402007 2.404130 2.475721 0.000000 10 C 4.298260 1.107215 4.640330 2.675396 0.000000 11 C 3.777842 4.044726 5.399675 4.728442 3.046916 12 H 2.150464 5.511127 4.300177 4.963847 4.696119 13 H 1.088206 5.863617 2.490659 4.300686 5.386337 14 H 4.122819 4.599664 5.838310 5.323926 3.740419 15 O 5.393577 2.915692 6.194290 4.664392 2.665649 16 O 4.910870 3.619547 6.208149 4.972315 2.632187 17 S 5.325979 2.419111 6.120538 4.377049 1.822026 18 H 4.109812 4.916576 5.890330 5.437935 3.848904 19 H 4.771719 1.774561 5.046305 3.063454 1.110455 11 12 13 14 15 11 C 0.000000 12 H 2.649544 0.000000 13 H 4.633421 2.476283 0.000000 14 H 1.111761 2.765449 4.871466 0.000000 15 O 3.088133 5.110566 6.372885 2.957786 0.000000 16 O 1.428170 4.056381 5.864951 2.054862 2.582027 17 S 2.681867 5.041673 6.373897 3.054850 1.462608 18 H 1.111295 2.640260 4.831729 1.816233 4.131043 19 H 3.479380 5.151173 5.835485 4.366631 3.575266 16 17 18 19 16 O 0.000000 17 S 1.691281 0.000000 18 H 1.986942 3.550431 0.000000 19 H 2.899519 2.400307 4.023660 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 -2.940124 -0.866109 0.142460 2 6 0 -1.703539 -1.443162 -0.137179 3 6 0 -0.551669 -0.645711 -0.277248 4 6 0 -0.656615 0.746470 -0.122012 5 6 0 -1.909957 1.318654 0.159667 6 6 0 -3.045793 0.521809 0.287874 7 1 0 0.770427 -2.344350 -0.200008 8 1 0 -3.823112 -1.494025 0.249177 9 1 0 -1.626578 -2.523808 -0.244765 10 6 0 0.732986 -1.317775 -0.613128 11 6 0 0.513688 1.692216 -0.194132 12 1 0 -1.995104 2.398115 0.283100 13 1 0 -4.010708 0.976537 0.503174 14 1 0 0.709236 2.144306 0.802557 15 8 0 2.150790 -0.360718 1.431269 16 8 0 1.738628 1.114491 -0.647371 17 16 0 2.191231 -0.393798 -0.030405 18 1 0 0.342223 2.497191 -0.940853 19 1 0 0.824725 -1.421724 -1.714894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1221832 0.7440148 0.6216148 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 343.3274321349 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\endo\products_pm6_endo_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000603 -0.001284 -0.000411 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779568090966E-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 0.000454171 -0.000301273 0.000050036 2 6 -0.000031427 -0.000385558 0.000194680 3 6 0.000356884 0.000525181 -0.000153964 4 6 -0.000498133 0.000582971 -0.000574596 5 6 -0.000129932 0.000199616 -0.000147145 6 6 0.000289648 0.000297324 -0.000047740 7 1 -0.000073857 -0.000081617 0.000080489 8 1 0.000082950 -0.000040591 -0.000030338 9 1 0.000018745 -0.000046018 0.000146403 10 6 -0.000805494 -0.000017891 0.000525224 11 6 -0.000325382 -0.000730860 0.000626808 12 1 -0.000014207 0.000025074 0.000000034 13 1 0.000063404 -0.000023605 -0.000074861 14 1 0.000151938 0.000081221 -0.000017113 15 8 0.000011086 -0.000564663 -0.000416320 16 8 0.000611951 -0.001485441 0.000316026 17 16 -0.000011171 0.002223425 -0.000107787 18 1 -0.000234380 0.000011625 -0.000131786 19 1 0.000083207 -0.000268919 -0.000238051 ------------------------------------------------------------------- Cartesian Forces: Max 0.002223425 RMS 0.000467783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001429848 RMS 0.000273204 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= -2.83D-06 DEPred=-3.53D-05 R= 8.00D-02 Trust test= 8.00D-02 RLast= 1.03D-01 DXMaxT set to 3.27D-01 ITU= -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00602 0.01485 0.01614 0.01750 Eigenvalues --- 0.02018 0.02107 0.02119 0.02121 0.02136 Eigenvalues --- 0.02535 0.04380 0.05726 0.06388 0.06834 Eigenvalues --- 0.07166 0.10185 0.10917 0.12100 0.12324 Eigenvalues --- 0.15022 0.15990 0.16001 0.16003 0.16019 Eigenvalues --- 0.19623 0.21510 0.22001 0.22758 0.23025 Eigenvalues --- 0.24177 0.24674 0.32168 0.32594 0.32818 Eigenvalues --- 0.33193 0.33624 0.34861 0.34920 0.34998 Eigenvalues --- 0.35023 0.35993 0.38094 0.40328 0.41645 Eigenvalues --- 0.43861 0.45184 0.45845 0.46435 0.57358 Eigenvalues --- 0.92212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.43625670D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50155 1.05354 -0.52873 -0.38127 0.35489 Iteration 1 RMS(Cart)= 0.01323180 RMS(Int)= 0.00014680 Iteration 2 RMS(Cart)= 0.00016030 RMS(Int)= 0.00006519 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63231 0.00061 0.00019 0.00071 0.00089 2.63320 R2 2.64469 0.00052 0.00096 -0.00001 0.00094 2.64563 R3 2.05740 0.00009 -0.00003 0.00015 0.00012 2.05752 R4 2.66066 0.00062 0.00015 0.00071 0.00087 2.66153 R5 2.05737 0.00010 -0.00002 0.00019 0.00017 2.05754 R6 2.65456 0.00010 -0.00026 0.00041 0.00019 2.65475 R7 2.81234 0.00097 0.00284 0.00020 0.00297 2.81532 R8 2.65747 0.00019 0.00032 -0.00014 0.00019 2.65766 R9 2.84669 -0.00069 -0.00148 0.00012 -0.00127 2.84542 R10 2.63312 0.00039 -0.00019 0.00073 0.00054 2.63366 R11 2.05947 0.00002 0.00004 -0.00006 -0.00002 2.05945 R12 2.05641 0.00008 0.00001 0.00010 0.00011 2.05652 R13 2.09233 0.00008 0.00023 0.00004 0.00027 2.09260 R14 3.44313 0.00021 0.00094 -0.00014 0.00071 3.44384 R15 2.09846 -0.00029 0.00001 -0.00066 -0.00065 2.09781 R16 2.10092 0.00000 -0.00052 0.00092 0.00040 2.10132 R17 2.69885 -0.00069 -0.00227 -0.00004 -0.00224 2.69661 R18 2.10004 -0.00010 0.00008 -0.00033 -0.00025 2.09979 R19 2.76393 0.00055 0.00033 0.00057 0.00089 2.76482 R20 3.19606 -0.00143 -0.00133 -0.00077 -0.00210 3.19396 A1 2.09292 -0.00009 0.00019 -0.00028 -0.00009 2.09283 A2 2.09524 0.00008 -0.00008 0.00037 0.00029 2.09554 A3 2.09502 0.00001 -0.00012 -0.00009 -0.00021 2.09482 A4 2.10785 -0.00007 -0.00014 0.00011 -0.00001 2.10784 A5 2.08724 0.00003 0.00022 -0.00017 0.00004 2.08727 A6 2.08809 0.00004 -0.00008 0.00006 -0.00003 2.08806 A7 2.08198 0.00001 -0.00037 0.00003 -0.00034 2.08164 A8 2.06336 0.00028 0.00094 -0.00129 -0.00040 2.06295 A9 2.13765 -0.00029 -0.00058 0.00124 0.00072 2.13837 A10 2.08514 0.00013 0.00096 -0.00025 0.00069 2.08583 A11 2.16383 -0.00028 -0.00188 -0.00066 -0.00224 2.16158 A12 2.03369 0.00015 0.00078 0.00093 0.00163 2.03532 A13 2.10861 0.00003 -0.00063 0.00037 -0.00024 2.10837 A14 2.08901 -0.00003 0.00038 -0.00045 -0.00008 2.08893 A15 2.08556 0.00001 0.00025 0.00008 0.00032 2.08588 A16 2.08982 0.00000 -0.00003 0.00004 0.00001 2.08983 A17 2.09661 -0.00003 0.00004 -0.00032 -0.00028 2.09632 A18 2.09675 0.00002 -0.00001 0.00028 0.00027 2.09702 A19 1.94301 0.00014 0.00072 -0.00145 -0.00070 1.94231 A20 1.97108 -0.00007 -0.00008 0.00272 0.00258 1.97365 A21 1.91507 -0.00008 -0.00072 -0.00093 -0.00165 1.91342 A22 1.90052 0.00001 0.00039 -0.00038 0.00000 1.90053 A23 1.85523 -0.00011 -0.00060 -0.00062 -0.00123 1.85400 A24 1.87409 0.00011 0.00025 0.00052 0.00082 1.87491 A25 1.92733 -0.00006 -0.00170 0.00076 -0.00095 1.92638 A26 2.01259 0.00036 -0.00406 -0.00089 -0.00463 2.00796 A27 1.94665 0.00003 0.00308 0.00006 0.00301 1.94966 A28 1.87354 -0.00009 0.00308 0.00213 0.00509 1.87864 A29 1.91237 -0.00010 -0.00049 -0.00123 -0.00171 1.91066 A30 1.78453 -0.00016 0.00031 -0.00094 -0.00070 1.78383 A31 2.06521 0.00041 -0.00588 -0.00131 -0.00697 2.05823 A32 1.88489 -0.00020 -0.00047 -0.00033 -0.00085 1.88404 A33 1.69250 -0.00025 -0.00596 0.00129 -0.00456 1.68793 A34 1.91451 0.00040 0.00139 -0.00013 0.00124 1.91575 D1 -0.00063 0.00001 0.00002 0.00032 0.00035 -0.00028 D2 3.13677 0.00007 0.00049 0.00059 0.00108 3.13785 D3 -3.14072 0.00001 0.00022 0.00075 0.00097 -3.13975 D4 -0.00332 0.00006 0.00069 0.00101 0.00170 -0.00161 D5 -0.00664 0.00001 -0.00018 0.00142 0.00124 -0.00539 D6 3.13815 0.00002 -0.00034 0.00164 0.00129 3.13944 D7 3.13345 0.00001 -0.00038 0.00100 0.00062 3.13407 D8 -0.00495 0.00002 -0.00055 0.00121 0.00067 -0.00428 D9 0.00827 -0.00003 0.00025 -0.00250 -0.00226 0.00601 D10 -3.11258 0.00005 0.00027 -0.00129 -0.00100 -3.11358 D11 -3.12912 -0.00008 -0.00022 -0.00277 -0.00300 -3.13212 D12 0.03320 0.00000 -0.00020 -0.00155 -0.00174 0.03147 D13 -0.00861 0.00002 -0.00035 0.00293 0.00258 -0.00603 D14 3.09694 0.00013 0.00131 0.00376 0.00513 3.10207 D15 3.11133 -0.00005 -0.00038 0.00163 0.00124 3.11257 D16 -0.06631 0.00006 0.00128 0.00246 0.00379 -0.06252 D17 -0.53388 -0.00004 -0.00515 -0.01305 -0.01819 -0.55207 D18 -2.67822 -0.00010 -0.00614 -0.01347 -0.01957 -2.69779 D19 1.51491 -0.00013 -0.00591 -0.01526 -0.02115 1.49376 D20 2.62915 0.00004 -0.00511 -0.01178 -0.01686 2.61228 D21 0.48480 -0.00002 -0.00611 -0.01220 -0.01824 0.46656 D22 -1.60525 -0.00006 -0.00588 -0.01399 -0.01983 -1.62507 D23 0.00144 0.00000 0.00020 -0.00122 -0.00102 0.00042 D24 3.13912 0.00002 0.00209 -0.00260 -0.00052 3.13860 D25 -3.10675 -0.00010 -0.00137 -0.00196 -0.00332 -3.11007 D26 0.03093 -0.00008 0.00052 -0.00334 -0.00281 0.02812 D27 -1.95862 -0.00027 0.01520 0.00711 0.02222 -1.93640 D28 0.16854 -0.00018 0.01497 0.00988 0.02483 0.19338 D29 2.19370 -0.00012 0.01489 0.00812 0.02299 2.21669 D30 1.14790 -0.00016 0.01684 0.00790 0.02469 1.17259 D31 -3.00812 -0.00007 0.01661 0.01067 0.02730 -2.98082 D32 -0.98296 -0.00001 0.01654 0.00890 0.02546 -0.95750 D33 0.00624 -0.00001 0.00007 -0.00097 -0.00090 0.00534 D34 -3.13854 -0.00003 0.00023 -0.00118 -0.00095 -3.13949 D35 -3.13145 -0.00003 -0.00182 0.00041 -0.00140 -3.13285 D36 0.00695 -0.00004 -0.00165 0.00020 -0.00145 0.00550 D37 1.12202 0.00028 -0.00336 0.00995 0.00658 1.12860 D38 -0.85669 0.00000 -0.00235 0.00966 0.00732 -0.84938 D39 -1.04580 0.00014 -0.00454 0.01019 0.00567 -1.04013 D40 -3.02451 -0.00014 -0.00353 0.00990 0.00640 -3.01811 D41 -3.04770 0.00021 -0.00417 0.01084 0.00668 -3.04102 D42 1.25677 -0.00007 -0.00315 0.01054 0.00741 1.26419 D43 -0.76806 -0.00029 -0.02631 -0.01074 -0.03724 -0.80530 D44 1.38776 -0.00019 -0.02895 -0.00872 -0.03773 1.35003 D45 -2.88357 -0.00041 -0.02817 -0.00969 -0.03798 -2.92154 D46 1.04647 0.00022 0.01939 0.00119 0.02055 1.06702 D47 -0.90805 0.00044 0.02216 0.00102 0.02313 -0.88492 Item Value Threshold Converged? Maximum Force 0.001430 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.048351 0.001800 NO RMS Displacement 0.013246 0.001200 NO Predicted change in Energy=-2.294104D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876609 -1.029887 0.165506 2 6 0 1.616187 -1.397134 0.632531 3 6 0 0.530580 -0.503173 0.555482 4 6 0 0.727142 0.769178 -0.006695 5 6 0 2.003230 1.129978 -0.474992 6 6 0 3.072947 0.240880 -0.388224 7 1 0 -0.918097 -2.035683 0.998539 8 1 0 3.707426 -1.730717 0.229156 9 1 0 1.468501 -2.387994 1.059001 10 6 0 -0.782898 -0.941776 1.104948 11 6 0 -0.369170 1.785801 -0.185011 12 1 0 2.158328 2.115242 -0.914189 13 1 0 4.056429 0.531830 -0.752135 14 1 0 -0.597237 1.923869 -1.264551 15 8 0 -2.240191 -0.478871 -1.078397 16 8 0 -1.593591 1.476772 0.479507 17 16 0 -2.199372 -0.094257 0.332633 18 1 0 -0.098536 2.765223 0.264627 19 1 0 -0.821510 -0.728903 2.193775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393429 0.000000 3 C 2.435849 1.408420 0.000000 4 C 2.808291 2.427328 1.404833 0.000000 5 C 2.416205 2.786164 2.428530 1.406371 0.000000 6 C 1.400006 2.418094 2.812085 2.434639 1.393671 7 H 4.013149 2.638997 2.154891 3.403609 4.552676 8 H 1.088793 2.155752 3.421360 3.897075 3.403481 9 H 2.150711 1.088803 2.164666 3.413657 3.874945 10 C 3.779194 2.487195 1.489802 2.538372 3.814562 11 C 4.311154 3.839414 2.568518 1.505729 2.478402 12 H 3.401986 3.875958 3.415493 2.164193 1.089814 13 H 2.161712 3.404847 3.900346 3.419966 2.156436 14 H 4.778844 4.418963 3.236514 2.160901 2.831271 15 O 5.294578 4.317655 3.216726 3.392822 4.578113 16 O 5.134649 4.311082 2.904833 2.474445 3.737439 17 S 5.164196 4.043009 2.769388 3.070040 4.451165 18 H 4.823295 4.516730 3.341077 2.177052 2.763780 19 H 4.228539 2.970923 2.136142 3.079713 4.307773 6 7 8 9 10 6 C 0.000000 7 H 4.799405 0.000000 8 H 2.161230 4.698981 0.000000 9 H 3.402894 2.413219 2.476579 0.000000 10 C 4.300671 1.107355 4.642462 2.676276 0.000000 11 C 3.778392 4.038051 5.399636 4.727068 3.045462 12 H 2.150906 5.509365 4.300970 4.964723 4.698200 13 H 1.088264 5.865398 2.490753 4.301506 5.388817 14 H 4.131664 4.571935 5.841000 5.315857 3.723025 15 O 5.405906 2.912948 6.216990 4.686963 2.665517 16 O 4.904789 3.614282 6.200923 4.964739 2.626361 17 S 5.331913 2.419552 6.130169 4.386585 1.822404 18 H 4.105706 4.925343 5.890677 5.444473 3.862166 19 H 4.772210 1.773582 5.037323 3.047039 1.110112 11 12 13 14 15 11 C 0.000000 12 H 2.651128 0.000000 13 H 4.634652 2.477144 0.000000 14 H 1.111973 2.784334 4.884358 0.000000 15 O 3.070439 5.109145 6.385561 2.916696 0.000000 16 O 1.426986 4.053015 5.859401 2.057755 2.582576 17 S 2.674362 5.042420 6.379949 3.031612 1.463080 18 H 1.111163 2.627835 4.825514 1.815203 4.112730 19 H 3.490984 5.160235 5.836275 4.364346 3.575232 16 17 18 19 16 O 0.000000 17 S 1.690171 0.000000 18 H 1.985312 3.548910 0.000000 19 H 2.898245 2.401068 4.056256 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 -2.945478 -0.862673 0.139040 2 6 0 -1.708408 -1.443307 -0.133299 3 6 0 -0.553321 -0.648667 -0.267342 4 6 0 -0.656516 0.744192 -0.116180 5 6 0 -1.909772 1.320212 0.158466 6 6 0 -3.048352 0.526146 0.282621 7 1 0 0.771597 -2.344950 -0.163566 8 1 0 -3.830756 -1.488083 0.242072 9 1 0 -1.633723 -2.524244 -0.240483 10 6 0 0.732806 -1.325653 -0.594570 11 6 0 0.516860 1.684977 -0.189207 12 1 0 -1.992667 2.400156 0.279061 13 1 0 -4.013226 0.983236 0.493350 14 1 0 0.725960 2.121476 0.811906 15 8 0 2.163362 -0.340673 1.427386 16 8 0 1.728467 1.103522 -0.669007 17 16 0 2.194310 -0.392144 -0.034460 18 1 0 0.342919 2.502898 -0.920941 19 1 0 0.819388 -1.450352 -1.694253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1302758 0.7424999 0.6208340 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 343.3423250000 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\endo\products_pm6_endo_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002696 -0.000584 0.000077 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779875792235E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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 0.000012577 0.000022677 -0.000033619 2 6 -0.000019730 -0.000024870 0.000042622 3 6 0.000052322 0.000105934 0.000084578 4 6 0.000065208 0.000271022 -0.000244727 5 6 -0.000027083 -0.000125342 -0.000042629 6 6 -0.000018070 0.000013379 0.000070597 7 1 0.000011966 0.000002615 -0.000034287 8 1 0.000003087 0.000009841 0.000005123 9 1 0.000022441 0.000030080 0.000061610 10 6 -0.000032801 -0.000222403 0.000127079 11 6 0.000170393 -0.000071738 0.000136147 12 1 -0.000001827 -0.000010542 0.000007748 13 1 -0.000003690 -0.000015492 -0.000028841 14 1 -0.000007435 0.000090367 0.000010920 15 8 -0.000011711 -0.000320144 -0.000273285 16 8 -0.000195981 -0.000733598 0.000049942 17 16 0.000028474 0.001083986 0.000259159 18 1 -0.000047199 0.000030760 -0.000064029 19 1 -0.000000943 -0.000136533 -0.000134110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083986 RMS 0.000203739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578599 RMS 0.000093050 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= -3.08D-05 DEPred=-2.29D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 5.5068D-01 3.2274D-01 Trust test= 1.34D+00 RLast= 1.08D-01 DXMaxT set to 3.27D-01 ITU= 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00425 0.01238 0.01613 0.01756 Eigenvalues --- 0.01998 0.02096 0.02119 0.02120 0.02130 Eigenvalues --- 0.02503 0.04360 0.05752 0.06252 0.06657 Eigenvalues --- 0.07074 0.10148 0.10985 0.12003 0.12286 Eigenvalues --- 0.14604 0.15996 0.16002 0.16003 0.16021 Eigenvalues --- 0.19484 0.21294 0.22002 0.22479 0.22771 Eigenvalues --- 0.23969 0.24667 0.31890 0.32198 0.32630 Eigenvalues --- 0.33010 0.33200 0.34126 0.34864 0.34934 Eigenvalues --- 0.34999 0.35045 0.37323 0.40499 0.41696 Eigenvalues --- 0.43803 0.45794 0.45848 0.46448 0.57372 Eigenvalues --- 0.91501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.65848731D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58702 -0.27804 -0.32521 -0.09605 0.11229 Iteration 1 RMS(Cart)= 0.01251167 RMS(Int)= 0.00010579 Iteration 2 RMS(Cart)= 0.00010660 RMS(Int)= 0.00006140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63320 0.00001 0.00045 -0.00028 0.00015 2.63335 R2 2.64563 -0.00003 0.00032 -0.00045 -0.00015 2.64548 R3 2.05752 0.00000 0.00006 -0.00007 -0.00002 2.05751 R4 2.66153 0.00000 0.00012 -0.00022 -0.00009 2.66144 R5 2.05754 -0.00001 0.00002 -0.00006 -0.00004 2.05750 R6 2.65475 0.00012 0.00050 -0.00007 0.00048 2.65523 R7 2.81532 0.00013 0.00164 -0.00004 0.00154 2.81686 R8 2.65766 -0.00006 -0.00003 -0.00040 -0.00041 2.65724 R9 2.84542 -0.00010 -0.00081 -0.00036 -0.00108 2.84433 R10 2.63366 -0.00002 0.00030 -0.00031 -0.00002 2.63364 R11 2.05945 -0.00001 -0.00004 -0.00002 -0.00007 2.05938 R12 2.05652 0.00000 0.00004 -0.00004 0.00000 2.05653 R13 2.09260 0.00000 0.00044 0.00014 0.00058 2.09317 R14 3.44384 0.00015 -0.00011 0.00010 -0.00009 3.44375 R15 2.09781 -0.00016 -0.00044 -0.00019 -0.00063 2.09718 R16 2.10132 0.00000 -0.00016 0.00017 0.00001 2.10133 R17 2.69661 0.00013 -0.00133 0.00036 -0.00091 2.69570 R18 2.09979 -0.00001 -0.00040 0.00021 -0.00019 2.09960 R19 2.76482 0.00035 0.00041 0.00040 0.00081 2.76563 R20 3.19396 -0.00058 -0.00107 -0.00101 -0.00209 3.19187 A1 2.09283 0.00000 0.00002 -0.00004 -0.00003 2.09280 A2 2.09554 0.00000 0.00004 -0.00002 0.00002 2.09556 A3 2.09482 -0.00001 -0.00006 0.00006 0.00001 2.09482 A4 2.10784 -0.00002 -0.00001 0.00018 0.00019 2.10803 A5 2.08727 0.00000 0.00002 -0.00020 -0.00019 2.08708 A6 2.08806 0.00001 -0.00001 0.00003 0.00000 2.08806 A7 2.08164 0.00000 -0.00016 -0.00020 -0.00035 2.08129 A8 2.06295 -0.00005 -0.00031 -0.00139 -0.00180 2.06116 A9 2.13837 0.00005 0.00046 0.00162 0.00216 2.14053 A10 2.08583 -0.00003 0.00026 -0.00007 0.00014 2.08597 A11 2.16158 -0.00013 -0.00152 -0.00009 -0.00137 2.16022 A12 2.03532 0.00016 0.00138 0.00014 0.00134 2.03667 A13 2.10837 0.00002 -0.00013 0.00020 0.00011 2.10848 A14 2.08893 -0.00001 0.00004 -0.00006 -0.00004 2.08889 A15 2.08588 -0.00001 0.00009 -0.00014 -0.00007 2.08581 A16 2.08983 0.00002 0.00002 -0.00007 -0.00005 2.08979 A17 2.09632 -0.00002 -0.00010 0.00010 0.00001 2.09633 A18 2.09702 -0.00001 0.00008 -0.00003 0.00004 2.09706 A19 1.94231 0.00005 -0.00095 -0.00104 -0.00197 1.94034 A20 1.97365 -0.00005 0.00265 0.00156 0.00422 1.97787 A21 1.91342 -0.00002 -0.00117 0.00043 -0.00077 1.91265 A22 1.90053 0.00004 -0.00072 -0.00062 -0.00136 1.89917 A23 1.85400 -0.00003 -0.00101 -0.00010 -0.00112 1.85288 A24 1.87491 0.00001 0.00105 -0.00031 0.00076 1.87567 A25 1.92638 0.00006 -0.00044 0.00080 0.00031 1.92669 A26 2.00796 0.00002 -0.00021 -0.00132 -0.00118 2.00678 A27 1.94966 0.00004 0.00084 0.00034 0.00107 1.95073 A28 1.87864 -0.00007 0.00108 0.00034 0.00130 1.87993 A29 1.91066 -0.00008 -0.00116 -0.00050 -0.00163 1.90903 A30 1.78383 0.00003 -0.00015 0.00030 0.00006 1.78389 A31 2.05823 0.00017 -0.00142 0.00023 -0.00099 2.05724 A32 1.88404 -0.00017 -0.00025 -0.00120 -0.00143 1.88260 A33 1.68793 -0.00001 0.00027 0.00144 0.00179 1.68972 A34 1.91575 0.00015 -0.00130 0.00100 -0.00033 1.91542 D1 -0.00028 0.00000 -0.00071 0.00009 -0.00062 -0.00090 D2 3.13785 0.00003 0.00008 0.00025 0.00034 3.13819 D3 -3.13975 0.00000 0.00002 -0.00031 -0.00028 -3.14003 D4 -0.00161 0.00002 0.00082 -0.00015 0.00067 -0.00094 D5 -0.00539 0.00001 0.00112 0.00057 0.00169 -0.00370 D6 3.13944 0.00001 0.00076 0.00071 0.00146 3.14090 D7 3.13407 0.00001 0.00039 0.00097 0.00136 3.13543 D8 -0.00428 0.00002 0.00002 0.00111 0.00113 -0.00315 D9 0.00601 -0.00002 -0.00078 -0.00142 -0.00220 0.00381 D10 -3.11358 0.00000 -0.00005 -0.00304 -0.00308 -3.11666 D11 -3.13212 -0.00005 -0.00157 -0.00158 -0.00316 -3.13528 D12 0.03147 -0.00003 -0.00085 -0.00320 -0.00403 0.02743 D13 -0.00603 0.00003 0.00183 0.00208 0.00391 -0.00212 D14 3.10207 0.00005 0.00692 0.00161 0.00854 3.11061 D15 3.11257 0.00001 0.00106 0.00373 0.00478 3.11734 D16 -0.06252 0.00003 0.00615 0.00326 0.00940 -0.05311 D17 -0.55207 -0.00003 -0.01335 -0.00910 -0.02244 -0.57451 D18 -2.69779 -0.00009 -0.01364 -0.00865 -0.02227 -2.72006 D19 1.49376 -0.00005 -0.01590 -0.00958 -0.02547 1.46829 D20 2.61228 -0.00001 -0.01259 -0.01075 -0.02332 2.58897 D21 0.46656 -0.00007 -0.01288 -0.01030 -0.02314 0.44341 D22 -1.62507 -0.00004 -0.01513 -0.01123 -0.02634 -1.65142 D23 0.00042 -0.00001 -0.00144 -0.00145 -0.00288 -0.00247 D24 3.13860 -0.00001 0.00005 -0.00106 -0.00100 3.13760 D25 -3.11007 -0.00003 -0.00612 -0.00101 -0.00714 -3.11721 D26 0.02812 -0.00002 -0.00462 -0.00062 -0.00526 0.02286 D27 -1.93640 -0.00006 0.00475 0.00502 0.00970 -1.92670 D28 0.19338 -0.00010 0.00568 0.00513 0.01080 0.20417 D29 2.21669 -0.00003 0.00595 0.00487 0.01084 2.22753 D30 1.17259 -0.00005 0.00968 0.00456 0.01419 1.18678 D31 -2.98082 -0.00009 0.01062 0.00467 0.01528 -2.96553 D32 -0.95750 -0.00002 0.01089 0.00441 0.01532 -0.94218 D33 0.00534 0.00000 -0.00004 0.00011 0.00006 0.00540 D34 -3.13949 -0.00001 0.00032 -0.00003 0.00029 -3.13920 D35 -3.13285 -0.00001 -0.00153 -0.00027 -0.00181 -3.13466 D36 0.00550 -0.00002 -0.00117 -0.00041 -0.00158 0.00392 D37 1.12860 0.00017 0.00719 0.00999 0.01719 1.14578 D38 -0.84938 0.00006 0.00856 0.00864 0.01721 -0.83217 D39 -1.04013 0.00011 0.00709 0.01070 0.01780 -1.02234 D40 -3.01811 0.00000 0.00846 0.00935 0.01782 -3.00029 D41 -3.04102 0.00012 0.00808 0.01129 0.01939 -3.02163 D42 1.26419 0.00001 0.00945 0.00994 0.01941 1.28360 D43 -0.80530 -0.00003 -0.00898 -0.00585 -0.01494 -0.82024 D44 1.35003 0.00000 -0.00887 -0.00547 -0.01435 1.33568 D45 -2.92154 -0.00010 -0.00981 -0.00575 -0.01565 -2.93719 D46 1.06702 0.00002 0.00144 -0.00048 0.00104 1.06806 D47 -0.88492 0.00017 0.00196 -0.00006 0.00192 -0.88299 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.054365 0.001800 NO RMS Displacement 0.012510 0.001200 NO Predicted change in Energy=-8.652348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880001 -1.026476 0.173389 2 6 0 1.618619 -1.394410 0.637511 3 6 0 0.531240 -0.503389 0.552655 4 6 0 0.727951 0.768037 -0.012195 5 6 0 2.004277 1.128655 -0.479326 6 6 0 3.075368 0.241899 -0.385940 7 1 0 -0.921746 -2.038449 0.969771 8 1 0 3.712170 -1.725078 0.243406 9 1 0 1.471944 -2.383377 1.068645 10 6 0 -0.783774 -0.946780 1.096785 11 6 0 -0.368477 1.784063 -0.188342 12 1 0 2.159064 2.112676 -0.921322 13 1 0 4.059208 0.532906 -0.748844 14 1 0 -0.607107 1.913569 -1.266664 15 8 0 -2.263315 -0.462473 -1.065534 16 8 0 -1.585172 1.481481 0.492107 17 16 0 -2.202905 -0.083848 0.346856 18 1 0 -0.092992 2.767577 0.248994 19 1 0 -0.817579 -0.756205 2.189557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393509 0.000000 3 C 2.436009 1.408373 0.000000 4 C 2.808208 2.427259 1.405089 0.000000 5 C 2.416095 2.786021 2.428661 1.406152 0.000000 6 C 1.399926 2.418073 2.812296 2.434517 1.393662 7 H 4.013925 2.641712 2.154429 3.400312 4.548851 8 H 1.088785 2.155833 3.421473 3.896988 3.403385 9 H 2.150648 1.088782 2.164608 3.413671 3.874785 10 C 3.779188 2.486524 1.490616 2.540817 3.816384 11 C 4.310752 3.838395 2.567295 1.505155 2.478749 12 H 3.401826 3.875783 3.415585 2.163943 1.089779 13 H 2.161646 3.404849 3.900560 3.419826 2.156454 14 H 4.783047 4.418424 3.232250 2.160629 2.838189 15 O 5.320406 4.340309 3.229511 3.401669 4.592131 16 O 5.131198 4.307687 2.902167 2.472622 3.735279 17 S 5.172482 4.050445 2.773791 3.073198 4.455684 18 H 4.820709 4.516934 3.343814 2.177229 2.759539 19 H 4.220199 2.958245 2.136042 3.091875 4.317234 6 7 8 9 10 6 C 0.000000 7 H 4.797381 0.000000 8 H 2.161155 4.700956 0.000000 9 H 3.402773 2.420435 2.476487 0.000000 10 C 4.301676 1.107660 4.641931 2.674485 0.000000 11 C 3.778543 4.032236 5.399274 4.725963 3.046560 12 H 2.150826 5.504495 4.300824 4.964534 4.700354 13 H 1.088266 5.863054 2.490680 4.301384 5.389832 14 H 4.138935 4.551822 5.846043 5.314120 3.714660 15 O 5.427663 2.902752 6.246112 4.711343 2.664435 16 O 4.901853 3.613614 6.197234 4.961399 2.627609 17 S 5.338846 2.418648 6.139418 4.394693 1.822355 18 H 4.101304 4.929933 5.887549 5.445473 3.872000 19 H 4.773305 1.772818 5.024425 3.024244 1.109781 11 12 13 14 15 11 C 0.000000 12 H 2.652115 0.000000 13 H 4.635078 2.477089 0.000000 14 H 1.111978 2.794746 4.893757 0.000000 15 O 3.067051 5.119534 6.408226 2.903284 0.000000 16 O 1.426503 4.051603 5.856515 2.058296 2.581682 17 S 2.672200 5.045768 6.387096 3.023193 1.463507 18 H 1.111061 2.621124 4.819772 1.814074 4.107495 19 H 3.508427 5.173824 5.837727 4.372351 3.573800 16 17 18 19 16 O 0.000000 17 S 1.689067 0.000000 18 H 1.984879 3.548512 0.000000 19 H 2.911662 2.401404 4.087524 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 -2.950625 -0.861037 0.134591 2 6 0 -1.712801 -1.443282 -0.131209 3 6 0 -0.555748 -0.650443 -0.258290 4 6 0 -0.658518 0.742947 -0.109367 5 6 0 -1.911940 1.320240 0.160689 6 6 0 -3.052162 0.527690 0.279234 7 1 0 0.771272 -2.342128 -0.121234 8 1 0 -3.837406 -1.485207 0.231987 9 1 0 -1.639407 -2.524172 -0.239541 10 6 0 0.731287 -1.332474 -0.575008 11 6 0 0.515683 1.681475 -0.186224 12 1 0 -1.994148 2.400298 0.280418 13 1 0 -4.017306 0.985925 0.486209 14 1 0 0.733708 2.112099 0.815536 15 8 0 2.184697 -0.328892 1.419895 16 8 0 1.720789 1.099435 -0.680047 17 16 0 2.197347 -0.390224 -0.042272 18 1 0 0.338306 2.504867 -0.910805 19 1 0 0.812492 -1.483156 -1.671509 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1374271 0.7403871 0.6190616 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 343.2744760976 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\endo\products_pm6_endo_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001730 -0.000839 -0.000169 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779990388339E-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 -0.000028457 -0.000003255 -0.000054792 2 6 0.000035508 -0.000025143 0.000048671 3 6 -0.000317868 0.000109211 0.000010961 4 6 0.000035977 -0.000163484 0.000260412 5 6 0.000035460 -0.000003020 0.000034761 6 6 0.000019014 -0.000053699 -0.000003090 7 1 0.000035252 0.000031932 -0.000087310 8 1 0.000001538 0.000004372 0.000015763 9 1 0.000013878 -0.000003021 0.000023738 10 6 0.000376482 -0.000231207 -0.000007566 11 6 0.000215690 0.000249774 -0.000363113 12 1 -0.000006544 0.000008362 -0.000032496 13 1 -0.000001946 -0.000006799 -0.000023003 14 1 -0.000044731 0.000069429 -0.000067218 15 8 -0.000001629 -0.000225366 -0.000068079 16 8 -0.000375759 -0.000426138 0.000217302 17 16 0.000054647 0.000626416 0.000081890 18 1 0.000012635 0.000058360 0.000036669 19 1 -0.000059147 -0.000016722 -0.000023501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626416 RMS 0.000163274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376727 RMS 0.000078721 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= -1.15D-05 DEPred=-8.65D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 5.5068D-01 2.5949D-01 Trust test= 1.32D+00 RLast= 8.65D-02 DXMaxT set to 3.27D-01 ITU= 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00337 0.01357 0.01613 0.01750 Eigenvalues --- 0.01987 0.02089 0.02118 0.02122 0.02135 Eigenvalues --- 0.02578 0.04400 0.05751 0.06134 0.06764 Eigenvalues --- 0.07124 0.10240 0.11009 0.12005 0.12261 Eigenvalues --- 0.14403 0.15997 0.16002 0.16004 0.16023 Eigenvalues --- 0.19540 0.21739 0.22002 0.22563 0.22814 Eigenvalues --- 0.24253 0.24646 0.32025 0.32313 0.32698 Eigenvalues --- 0.32969 0.33202 0.34343 0.34874 0.34933 Eigenvalues --- 0.34999 0.35048 0.37833 0.41575 0.41767 Eigenvalues --- 0.44546 0.45845 0.46384 0.48091 0.60724 Eigenvalues --- 0.91222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.30643214D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59754 -0.68805 0.05974 0.13499 -0.10422 Iteration 1 RMS(Cart)= 0.01279841 RMS(Int)= 0.00011256 Iteration 2 RMS(Cart)= 0.00011907 RMS(Int)= 0.00006053 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00003 -0.00007 0.00032 0.00026 2.63361 R2 2.64548 -0.00004 -0.00019 0.00024 0.00008 2.64556 R3 2.05751 0.00000 -0.00004 0.00009 0.00005 2.05755 R4 2.66144 0.00005 -0.00020 0.00062 0.00041 2.66185 R5 2.05750 0.00001 -0.00006 0.00013 0.00007 2.05757 R6 2.65523 -0.00002 0.00017 -0.00002 0.00009 2.65532 R7 2.81686 -0.00029 0.00073 -0.00027 0.00046 2.81732 R8 2.65724 0.00005 -0.00028 0.00035 0.00005 2.65730 R9 2.84433 0.00021 -0.00051 0.00040 -0.00014 2.84419 R10 2.63364 0.00003 -0.00013 0.00038 0.00026 2.63390 R11 2.05938 0.00002 -0.00004 0.00013 0.00009 2.05947 R12 2.05653 0.00000 -0.00002 0.00008 0.00006 2.05658 R13 2.09317 -0.00003 0.00040 0.00013 0.00053 2.09370 R14 3.44375 0.00012 -0.00031 0.00023 -0.00007 3.44368 R15 2.09718 -0.00002 -0.00023 0.00006 -0.00017 2.09701 R16 2.10133 0.00008 -0.00004 0.00017 0.00013 2.10146 R17 2.69570 0.00038 -0.00053 0.00053 0.00000 2.69570 R18 2.09960 0.00007 -0.00012 0.00008 -0.00004 2.09956 R19 2.76563 0.00012 0.00048 0.00019 0.00067 2.76629 R20 3.19187 -0.00025 -0.00052 -0.00038 -0.00087 3.19101 A1 2.09280 0.00000 0.00000 -0.00009 -0.00008 2.09272 A2 2.09556 0.00000 -0.00003 0.00003 -0.00001 2.09555 A3 2.09482 0.00000 0.00003 0.00007 0.00009 2.09491 A4 2.10803 0.00001 0.00014 0.00018 0.00029 2.10832 A5 2.08708 -0.00002 -0.00012 -0.00021 -0.00031 2.08677 A6 2.08806 0.00001 -0.00002 0.00002 0.00002 2.08809 A7 2.08129 0.00002 -0.00023 -0.00016 -0.00037 2.08092 A8 2.06116 -0.00012 -0.00127 -0.00089 -0.00200 2.05916 A9 2.14053 0.00011 0.00151 0.00105 0.00237 2.14290 A10 2.08597 -0.00005 0.00009 0.00001 0.00014 2.08610 A11 2.16022 0.00006 -0.00069 0.00015 -0.00074 2.15947 A12 2.03667 -0.00001 0.00064 -0.00019 0.00062 2.03728 A13 2.10848 0.00002 0.00006 0.00018 0.00019 2.10867 A14 2.08889 -0.00001 0.00000 -0.00012 -0.00010 2.08879 A15 2.08581 -0.00001 -0.00006 -0.00006 -0.00009 2.08572 A16 2.08979 0.00000 -0.00005 -0.00011 -0.00016 2.08963 A17 2.09633 0.00000 0.00005 0.00008 0.00013 2.09646 A18 2.09706 0.00000 0.00001 0.00003 0.00003 2.09710 A19 1.94034 0.00000 -0.00133 -0.00084 -0.00212 1.93822 A20 1.97787 -0.00005 0.00299 0.00102 0.00382 1.98169 A21 1.91265 0.00004 -0.00062 0.00054 -0.00004 1.91261 A22 1.89917 0.00004 -0.00093 -0.00063 -0.00148 1.89769 A23 1.85288 0.00002 -0.00056 0.00030 -0.00028 1.85260 A24 1.87567 -0.00004 0.00030 -0.00042 -0.00010 1.87557 A25 1.92669 0.00010 0.00005 0.00076 0.00085 1.92754 A26 2.00678 -0.00020 -0.00096 -0.00151 -0.00271 2.00407 A27 1.95073 0.00004 0.00071 0.00015 0.00093 1.95166 A28 1.87993 0.00002 0.00094 0.00084 0.00186 1.88179 A29 1.90903 -0.00004 -0.00076 0.00005 -0.00073 1.90830 A30 1.78389 0.00007 0.00000 -0.00031 -0.00023 1.78366 A31 2.05724 0.00001 -0.00146 -0.00050 -0.00212 2.05512 A32 1.88260 -0.00017 -0.00069 -0.00103 -0.00173 1.88087 A33 1.68972 0.00009 0.00140 0.00132 0.00253 1.69225 A34 1.91542 0.00011 -0.00104 0.00050 -0.00050 1.91492 D1 -0.00090 0.00002 -0.00034 0.00074 0.00039 -0.00051 D2 3.13819 0.00001 0.00020 0.00008 0.00029 3.13848 D3 -3.14003 0.00001 -0.00021 0.00062 0.00041 -3.13962 D4 -0.00094 0.00000 0.00034 -0.00003 0.00031 -0.00063 D5 -0.00370 0.00001 0.00077 0.00058 0.00135 -0.00235 D6 3.14090 0.00001 0.00055 0.00047 0.00102 -3.14126 D7 3.13543 0.00002 0.00064 0.00070 0.00133 3.13676 D8 -0.00315 0.00002 0.00041 0.00059 0.00100 -0.00215 D9 0.00381 -0.00003 -0.00094 -0.00148 -0.00241 0.00140 D10 -3.11666 -0.00003 -0.00125 -0.00147 -0.00271 -3.11938 D11 -3.13528 -0.00002 -0.00148 -0.00083 -0.00231 -3.13759 D12 0.02743 -0.00002 -0.00179 -0.00081 -0.00261 0.02483 D13 -0.00212 0.00001 0.00177 0.00091 0.00268 0.00055 D14 3.11061 -0.00003 0.00367 -0.00051 0.00314 3.11375 D15 3.11734 0.00001 0.00206 0.00087 0.00293 3.12028 D16 -0.05311 -0.00004 0.00396 -0.00055 0.00340 -0.04971 D17 -0.57451 -0.00004 -0.01475 -0.00737 -0.02216 -0.59667 D18 -2.72006 -0.00005 -0.01472 -0.00665 -0.02141 -2.74147 D19 1.46829 0.00001 -0.01663 -0.00717 -0.02379 1.44450 D20 2.58897 -0.00003 -0.01505 -0.00734 -0.02243 2.56653 D21 0.44341 -0.00005 -0.01502 -0.00662 -0.02169 0.42173 D22 -1.65142 0.00001 -0.01693 -0.00714 -0.02407 -1.67548 D23 -0.00247 0.00001 -0.00137 0.00040 -0.00097 -0.00344 D24 3.13760 -0.00003 -0.00020 -0.00099 -0.00120 3.13640 D25 -3.11721 0.00006 -0.00311 0.00171 -0.00138 -3.11859 D26 0.02286 0.00001 -0.00195 0.00033 -0.00161 0.02125 D27 -1.92670 0.00003 0.01015 0.00670 0.01689 -1.90981 D28 0.20417 0.00000 0.01073 0.00731 0.01804 0.22221 D29 2.22753 -0.00002 0.01060 0.00601 0.01659 2.24411 D30 1.18678 -0.00002 0.01199 0.00532 0.01734 1.20412 D31 -2.96553 -0.00005 0.01257 0.00593 0.01848 -2.94705 D32 -0.94218 -0.00007 0.01244 0.00463 0.01703 -0.92515 D33 0.00540 -0.00002 0.00009 -0.00115 -0.00106 0.00434 D34 -3.13920 -0.00003 0.00031 -0.00104 -0.00073 -3.13993 D35 -3.13466 0.00002 -0.00107 0.00023 -0.00083 -3.13550 D36 0.00392 0.00002 -0.00085 0.00034 -0.00050 0.00341 D37 1.14578 0.00012 0.01095 0.00714 0.01809 1.16387 D38 -0.83217 0.00000 0.01170 0.00635 0.01808 -0.81409 D39 -1.02234 0.00012 0.01127 0.00800 0.01926 -1.00308 D40 -3.00029 0.00001 0.01202 0.00720 0.01925 -2.98104 D41 -3.02163 0.00010 0.01224 0.00818 0.02038 -3.00125 D42 1.28360 -0.00001 0.01300 0.00739 0.02038 1.30398 D43 -0.82024 0.00002 -0.01234 -0.00631 -0.01860 -0.83884 D44 1.33568 0.00003 -0.01221 -0.00572 -0.01794 1.31775 D45 -2.93719 0.00003 -0.01269 -0.00548 -0.01814 -2.95533 D46 1.06806 0.00002 0.00139 0.00015 0.00141 1.06947 D47 -0.88299 0.00013 0.00181 0.00057 0.00235 -0.88064 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.054107 0.001800 NO RMS Displacement 0.012795 0.001200 NO Predicted change in Energy=-4.004201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883058 -1.023765 0.179982 2 6 0 1.620671 -1.392252 0.641344 3 6 0 0.531740 -0.503393 0.550309 4 6 0 0.728996 0.767617 -0.015404 5 6 0 2.006136 1.128706 -0.480025 6 6 0 3.078181 0.243341 -0.382406 7 1 0 -0.924852 -2.040426 0.941138 8 1 0 3.716038 -1.720967 0.254555 9 1 0 1.474503 -2.380193 1.075089 10 6 0 -0.783969 -0.951542 1.089510 11 6 0 -0.368200 1.782255 -0.194122 12 1 0 2.160855 2.112047 -0.923671 13 1 0 4.062432 0.534609 -0.744073 14 1 0 -0.617945 1.898495 -1.271508 15 8 0 -2.286673 -0.446562 -1.050245 16 8 0 -1.576341 1.487308 0.504670 17 16 0 -2.205717 -0.073198 0.362883 18 1 0 -0.088662 2.771432 0.227536 19 1 0 -0.813477 -0.783131 2.185950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393649 0.000000 3 C 2.436519 1.408591 0.000000 4 C 2.808417 2.427227 1.405136 0.000000 5 C 2.416140 2.785907 2.428823 1.406181 0.000000 6 C 1.399969 2.418174 2.812816 2.434795 1.393800 7 H 4.014117 2.643804 2.153341 3.396365 4.544645 8 H 1.088811 2.155974 3.421946 3.897223 3.403529 9 H 2.150614 1.088819 2.164849 3.413746 3.874711 10 C 3.778828 2.485432 1.490860 2.542716 3.817795 11 C 4.310961 3.838112 2.566760 1.505082 2.479182 12 H 3.401902 3.875716 3.415722 2.163946 1.089825 13 H 2.161788 3.405050 3.901110 3.420095 2.156624 14 H 4.785754 4.415814 3.226431 2.161233 2.846897 15 O 5.345348 4.361553 3.241675 3.411655 4.608127 16 O 5.128074 4.304815 2.899824 2.470427 3.732608 17 S 5.180025 4.056931 2.777385 3.076136 4.460356 18 H 4.820467 4.519880 3.348666 2.177811 2.754518 19 H 4.212621 2.946508 2.136161 3.103225 4.325825 6 7 8 9 10 6 C 0.000000 7 H 4.794960 0.000000 8 H 2.161270 4.702267 0.000000 9 H 3.402794 2.426992 2.476355 0.000000 10 C 4.302381 1.107940 4.641037 2.672442 0.000000 11 C 3.779054 4.026359 5.399526 4.725720 3.048643 12 H 2.150933 5.499285 4.301024 4.964507 4.702176 13 H 1.088297 5.860354 2.490957 4.301487 5.390572 14 H 4.146249 4.528255 5.849169 5.309616 3.704683 15 O 5.450105 2.891465 6.273688 4.733120 2.663020 16 O 4.898870 3.613841 6.193937 4.958890 2.630187 17 S 5.345581 2.417640 6.147688 4.401532 1.822318 18 H 4.097824 4.935831 5.887115 5.449869 3.884198 19 H 4.774422 1.772781 5.012617 3.003243 1.109691 11 12 13 14 15 11 C 0.000000 12 H 2.652758 0.000000 13 H 4.635685 2.477208 0.000000 14 H 1.112045 2.808616 4.903499 0.000000 15 O 3.062860 5.132544 6.431763 2.886677 0.000000 16 O 1.426502 4.049332 5.853440 2.059710 2.581121 17 S 2.670099 5.049502 6.394097 3.013275 1.463860 18 H 1.111040 2.611588 4.814456 1.813641 4.101154 19 H 3.527637 5.186371 5.839174 4.379882 3.571631 16 17 18 19 16 O 0.000000 17 S 1.688608 0.000000 18 H 1.984684 3.548544 0.000000 19 H 2.926356 2.401232 4.122580 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 -2.955367 -0.859919 0.131203 2 6 0 -1.716664 -1.443431 -0.128383 3 6 0 -0.557784 -0.651949 -0.249547 4 6 0 -0.660515 0.741833 -0.103853 5 6 0 -1.914648 1.320401 0.160255 6 6 0 -3.056214 0.528987 0.275021 7 1 0 0.770662 -2.338176 -0.079998 8 1 0 -3.843209 -1.483267 0.224380 9 1 0 -1.644116 -2.524455 -0.236328 10 6 0 0.729399 -1.338734 -0.556383 11 6 0 0.514928 1.678836 -0.178900 12 1 0 -1.996404 2.400698 0.278544 13 1 0 -4.021713 0.988299 0.478081 14 1 0 0.741791 2.098502 0.825618 15 8 0 2.206231 -0.319234 1.411170 16 8 0 1.713041 1.096954 -0.689630 17 16 0 2.199941 -0.388483 -0.051038 18 1 0 0.335030 2.510694 -0.893084 19 1 0 0.805911 -1.514468 -1.649397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1442147 0.7384221 0.6172452 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 343.1987930178 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\endo\products_pm6_endo_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001379 -0.000834 -0.000177 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780043686113E-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 -0.000168810 0.000038180 -0.000030464 2 6 0.000118526 0.000067037 -0.000040628 3 6 -0.000237913 0.000077017 0.000017610 4 6 0.000071461 -0.000265585 0.000278802 5 6 0.000087444 -0.000083169 0.000033026 6 6 -0.000108700 -0.000029104 0.000025141 7 1 0.000024585 0.000031585 -0.000078830 8 1 -0.000018344 0.000019756 0.000011767 9 1 0.000002828 0.000015481 -0.000002668 10 6 0.000424789 -0.000207414 -0.000026721 11 6 0.000225558 0.000303030 -0.000385837 12 1 -0.000007240 -0.000009507 -0.000005567 13 1 -0.000027170 -0.000011385 -0.000002787 14 1 -0.000041332 0.000016768 -0.000025736 15 8 0.000010127 -0.000124597 0.000047582 16 8 -0.000372031 -0.000285598 0.000149074 17 16 0.000019770 0.000379886 -0.000008828 18 1 0.000045177 0.000041676 0.000049505 19 1 -0.000048724 0.000025945 -0.000004440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424789 RMS 0.000147422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359743 RMS 0.000077500 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= -5.33D-06 DEPred=-4.00D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 5.5068D-01 2.7260D-01 Trust test= 1.33D+00 RLast= 9.09D-02 DXMaxT set to 3.27D-01 ITU= 1 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00261 0.01478 0.01612 0.01714 Eigenvalues --- 0.01975 0.02078 0.02119 0.02122 0.02133 Eigenvalues --- 0.02518 0.04366 0.05485 0.05989 0.06783 Eigenvalues --- 0.07171 0.10272 0.10987 0.11895 0.12116 Eigenvalues --- 0.14067 0.15989 0.16001 0.16004 0.16023 Eigenvalues --- 0.19544 0.21675 0.22001 0.22498 0.22850 Eigenvalues --- 0.24374 0.24662 0.31764 0.32252 0.32778 Eigenvalues --- 0.32973 0.33205 0.34333 0.34871 0.34932 Eigenvalues --- 0.35001 0.35041 0.37795 0.40732 0.41584 Eigenvalues --- 0.44316 0.45605 0.45856 0.46579 0.64050 Eigenvalues --- 0.91591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.09549030D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14922 -1.00802 -0.71795 0.36757 0.20918 Iteration 1 RMS(Cart)= 0.00761724 RMS(Int)= 0.00006086 Iteration 2 RMS(Cart)= 0.00004497 RMS(Int)= 0.00004780 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63361 -0.00021 -0.00015 -0.00023 -0.00040 2.63322 R2 2.64556 -0.00014 -0.00028 0.00003 -0.00027 2.64529 R3 2.05755 -0.00003 -0.00002 -0.00002 -0.00004 2.05752 R4 2.66185 -0.00007 0.00005 0.00024 0.00030 2.66215 R5 2.05757 -0.00002 0.00001 0.00001 0.00002 2.05759 R6 2.65532 -0.00012 -0.00020 -0.00014 -0.00031 2.65501 R7 2.81732 -0.00033 -0.00077 0.00012 -0.00066 2.81666 R8 2.65730 -0.00004 -0.00006 0.00006 0.00001 2.65731 R9 2.84419 0.00018 0.00016 -0.00001 0.00017 2.84436 R10 2.63390 -0.00015 -0.00003 -0.00026 -0.00031 2.63359 R11 2.05947 -0.00001 0.00010 -0.00006 0.00005 2.05952 R12 2.05658 -0.00003 0.00001 -0.00007 -0.00006 2.05653 R13 2.09370 -0.00002 0.00027 0.00010 0.00036 2.09407 R14 3.44368 0.00012 0.00027 0.00061 0.00086 3.44455 R15 2.09701 0.00000 -0.00008 -0.00007 -0.00015 2.09687 R16 2.10146 0.00004 0.00011 -0.00021 -0.00010 2.10136 R17 2.69570 0.00036 0.00093 0.00013 0.00107 2.69677 R18 2.09956 0.00007 0.00023 -0.00008 0.00015 2.09971 R19 2.76629 -0.00001 0.00040 -0.00010 0.00030 2.76660 R20 3.19101 -0.00014 -0.00139 -0.00045 -0.00185 3.18915 A1 2.09272 0.00002 -0.00007 0.00004 -0.00004 2.09268 A2 2.09555 -0.00001 -0.00009 0.00004 -0.00005 2.09551 A3 2.09491 -0.00001 0.00016 -0.00008 0.00009 2.09500 A4 2.10832 0.00001 0.00029 0.00001 0.00032 2.10864 A5 2.08677 -0.00001 -0.00032 0.00007 -0.00026 2.08651 A6 2.08809 -0.00001 0.00003 -0.00008 -0.00006 2.08803 A7 2.08092 0.00000 -0.00021 -0.00015 -0.00038 2.08054 A8 2.05916 -0.00010 -0.00184 0.00009 -0.00186 2.05730 A9 2.14290 0.00010 0.00208 0.00007 0.00227 2.14517 A10 2.08610 -0.00004 -0.00011 0.00013 0.00000 2.08610 A11 2.15947 0.00010 0.00010 0.00024 0.00051 2.15998 A12 2.03728 -0.00007 -0.00003 -0.00037 -0.00052 2.03676 A13 2.10867 0.00000 0.00028 -0.00006 0.00025 2.10893 A14 2.08879 -0.00001 -0.00008 -0.00005 -0.00015 2.08865 A15 2.08572 0.00000 -0.00020 0.00011 -0.00011 2.08561 A16 2.08963 0.00001 -0.00017 0.00003 -0.00015 2.08948 A17 2.09646 0.00000 0.00023 -0.00007 0.00016 2.09662 A18 2.09710 0.00000 -0.00005 0.00004 -0.00001 2.09709 A19 1.93822 0.00000 -0.00173 0.00008 -0.00168 1.93654 A20 1.98169 -0.00004 0.00182 0.00007 0.00201 1.98370 A21 1.91261 0.00003 0.00111 -0.00008 0.00102 1.91363 A22 1.89769 0.00002 -0.00114 -0.00028 -0.00147 1.89622 A23 1.85260 0.00003 0.00029 0.00024 0.00054 1.85314 A24 1.87557 -0.00004 -0.00043 -0.00003 -0.00048 1.87509 A25 1.92754 0.00007 0.00158 -0.00020 0.00134 1.92888 A26 2.00407 -0.00020 -0.00175 -0.00019 -0.00173 2.00234 A27 1.95166 0.00003 0.00010 -0.00007 -0.00003 1.95163 A28 1.88179 0.00003 0.00015 0.00014 0.00024 1.88203 A29 1.90830 0.00000 -0.00023 0.00041 0.00019 1.90848 A30 1.78366 0.00009 0.00006 -0.00004 -0.00006 1.78360 A31 2.05512 -0.00002 0.00105 0.00007 0.00132 2.05644 A32 1.88087 -0.00014 -0.00205 -0.00054 -0.00258 1.87829 A33 1.69225 0.00008 0.00313 0.00042 0.00368 1.69593 A34 1.91492 0.00007 0.00125 0.00016 0.00140 1.91633 D1 -0.00051 0.00001 0.00047 0.00016 0.00062 0.00011 D2 3.13848 0.00000 0.00006 0.00019 0.00025 3.13873 D3 -3.13962 0.00000 0.00012 0.00014 0.00026 -3.13936 D4 -0.00063 -0.00001 -0.00029 0.00018 -0.00011 -0.00075 D5 -0.00235 0.00000 0.00120 -0.00041 0.00079 -0.00156 D6 -3.14126 0.00000 0.00100 -0.00009 0.00091 -3.14035 D7 3.13676 0.00001 0.00155 -0.00040 0.00116 3.13791 D8 -0.00215 0.00001 0.00135 -0.00008 0.00128 -0.00088 D9 0.00140 -0.00001 -0.00236 0.00045 -0.00192 -0.00053 D10 -3.11938 -0.00002 -0.00397 0.00040 -0.00357 -3.12295 D11 -3.13759 0.00000 -0.00196 0.00041 -0.00155 -3.13914 D12 0.02483 -0.00001 -0.00356 0.00036 -0.00320 0.02163 D13 0.00055 0.00000 0.00259 -0.00078 0.00181 0.00236 D14 3.11375 -0.00005 0.00172 -0.00056 0.00117 3.11492 D15 3.12028 0.00001 0.00421 -0.00073 0.00349 3.12377 D16 -0.04971 -0.00004 0.00334 -0.00051 0.00285 -0.04686 D17 -0.59667 -0.00003 -0.01339 -0.00121 -0.01458 -0.61125 D18 -2.74147 -0.00002 -0.01190 -0.00097 -0.01284 -2.75431 D19 1.44450 0.00003 -0.01335 -0.00092 -0.01429 1.43021 D20 2.56653 -0.00003 -0.01501 -0.00126 -0.01625 2.55028 D21 0.42173 -0.00003 -0.01352 -0.00101 -0.01451 0.40722 D22 -1.67548 0.00002 -0.01498 -0.00097 -0.01597 -1.69145 D23 -0.00344 0.00001 -0.00095 0.00054 -0.00042 -0.00386 D24 3.13640 -0.00002 -0.00168 0.00076 -0.00093 3.13547 D25 -3.11859 0.00005 -0.00016 0.00032 0.00016 -3.11843 D26 0.02125 0.00003 -0.00089 0.00054 -0.00035 0.02090 D27 -1.90981 0.00006 0.00559 0.00143 0.00700 -1.90281 D28 0.22221 0.00000 0.00575 0.00132 0.00709 0.22930 D29 2.24411 -0.00001 0.00471 0.00109 0.00584 2.24995 D30 1.20412 0.00001 0.00475 0.00165 0.00638 1.21050 D31 -2.94705 -0.00005 0.00490 0.00154 0.00647 -2.94058 D32 -0.92515 -0.00005 0.00387 0.00132 0.00522 -0.91993 D33 0.00434 -0.00001 -0.00096 0.00007 -0.00089 0.00345 D34 -3.13993 -0.00002 -0.00076 -0.00026 -0.00101 -3.14094 D35 -3.13550 0.00002 -0.00023 -0.00016 -0.00039 -3.13589 D36 0.00341 0.00001 -0.00003 -0.00048 -0.00051 0.00290 D37 1.16387 0.00007 0.01513 0.00150 0.01663 1.18050 D38 -0.81409 0.00000 0.01307 0.00130 0.01434 -0.79975 D39 -1.00308 0.00009 0.01695 0.00155 0.01851 -0.98457 D40 -2.98104 0.00002 0.01489 0.00135 0.01622 -2.96482 D41 -3.00125 0.00006 0.01741 0.00143 0.01885 -2.98239 D42 1.30398 -0.00001 0.01535 0.00123 0.01656 1.32054 D43 -0.83884 0.00005 -0.00397 -0.00071 -0.00469 -0.84354 D44 1.31775 0.00002 -0.00301 -0.00099 -0.00397 1.31378 D45 -2.95533 0.00007 -0.00319 -0.00049 -0.00370 -2.95903 D46 1.06947 -0.00002 -0.00445 -0.00048 -0.00483 1.06464 D47 -0.88064 0.00008 -0.00388 -0.00012 -0.00399 -0.88463 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.037056 0.001800 NO RMS Displacement 0.007619 0.001200 NO Predicted change in Energy=-1.370081D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884344 -1.022103 0.183791 2 6 0 1.621819 -1.390174 0.644472 3 6 0 0.532043 -0.502456 0.550045 4 6 0 0.729762 0.767951 -0.016454 5 6 0 2.007297 1.128644 -0.480314 6 6 0 3.079442 0.243867 -0.380813 7 1 0 -0.925658 -2.041326 0.921529 8 1 0 3.717577 -1.718692 0.260943 9 1 0 1.475945 -2.377306 1.080176 10 6 0 -0.783508 -0.954621 1.085304 11 6 0 -0.366988 1.782714 -0.197931 12 1 0 2.162056 2.111357 -0.925395 13 1 0 4.063652 0.534718 -0.742834 14 1 0 -0.621000 1.893670 -1.274822 15 8 0 -2.302786 -0.442926 -1.038662 16 8 0 -1.572665 1.491197 0.507681 17 16 0 -2.207187 -0.066790 0.372982 18 1 0 -0.085510 2.773888 0.217918 19 1 0 -0.811859 -0.801233 2.183899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393439 0.000000 3 C 2.436698 1.408749 0.000000 4 C 2.808311 2.426952 1.404972 0.000000 5 C 2.415773 2.785352 2.428683 1.406187 0.000000 6 C 1.399828 2.417843 2.812959 2.434834 1.393638 7 H 4.012380 2.643937 2.151979 3.392973 4.540495 8 H 1.088791 2.155741 3.422053 3.897099 3.403211 9 H 2.150272 1.088828 2.164961 3.413507 3.874165 10 C 3.777621 2.483876 1.490513 2.543838 3.818343 11 C 4.310902 3.838257 2.567046 1.505171 2.478866 12 H 3.401553 3.875185 3.415535 2.163880 1.089849 13 H 2.161733 3.404758 3.901222 3.420066 2.156447 14 H 4.787141 4.415604 3.225068 2.162242 2.850342 15 O 5.360612 4.374100 3.250198 3.421620 4.621515 16 O 5.127037 4.304154 2.899351 2.469610 3.731448 17 S 5.183832 4.060338 2.779305 3.078007 4.463077 18 H 4.819828 4.520656 3.350538 2.177930 2.752126 19 H 4.208460 2.939299 2.136543 3.111348 4.332447 6 7 8 9 10 6 C 0.000000 7 H 4.791558 0.000000 8 H 2.161182 4.701075 0.000000 9 H 3.402387 2.430175 2.475849 0.000000 10 C 4.302122 1.108132 4.639304 2.670054 0.000000 11 C 3.778806 4.023504 5.399453 4.726069 3.051751 12 H 2.150740 5.494531 4.300734 4.963986 4.703134 13 H 1.088267 5.856563 2.491022 4.301102 5.390286 14 H 4.149020 4.516742 5.850725 5.308901 3.702616 15 O 5.465604 2.879881 6.289780 4.744482 2.661066 16 O 4.897688 3.615053 6.192813 4.958537 2.634092 17 S 5.349127 2.417025 6.151762 4.405005 1.822775 18 H 4.095901 4.938339 5.886306 5.451278 3.891187 19 H 4.776212 1.773234 5.005525 2.989357 1.109613 11 12 13 14 15 11 C 0.000000 12 H 2.652032 0.000000 13 H 4.635191 2.476931 0.000000 14 H 1.111992 2.813341 4.906703 0.000000 15 O 3.067183 5.145095 6.447856 2.888573 0.000000 16 O 1.427069 4.048017 5.852069 2.060331 2.581683 17 S 2.670757 5.051771 6.397679 3.012416 1.464021 18 H 1.111119 2.607233 4.811702 1.813782 4.104046 19 H 3.542288 5.195677 5.841330 4.388813 3.568774 16 17 18 19 16 O 0.000000 17 S 1.687628 0.000000 18 H 1.985166 3.548945 0.000000 19 H 2.940029 2.401201 4.144171 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 -2.957469 -0.860288 0.129249 2 6 0 -1.718397 -1.443443 -0.128246 3 6 0 -0.558849 -0.652139 -0.245975 4 6 0 -0.662311 0.741515 -0.101160 5 6 0 -1.917068 1.319742 0.160756 6 6 0 -3.058649 0.528382 0.273744 7 1 0 0.769953 -2.333985 -0.054420 8 1 0 -3.845453 -1.483769 0.219934 9 1 0 -1.645866 -2.524401 -0.236938 10 6 0 0.727963 -1.341810 -0.546135 11 6 0 0.512602 1.679500 -0.173994 12 1 0 -1.999115 2.400023 0.279214 13 1 0 -4.024324 0.987588 0.476047 14 1 0 0.742557 2.094934 0.831521 15 8 0 2.220951 -0.319458 1.405032 16 8 0 1.709153 1.098428 -0.690856 17 16 0 2.201278 -0.386342 -0.057327 18 1 0 0.331201 2.514278 -0.884504 19 1 0 0.802836 -1.533718 -1.636459 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1472745 0.7372533 0.6159634 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 343.1312115882 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\endo\products_pm6_endo_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 -0.000539 -0.000223 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079308351E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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 -0.000059056 -0.000067449 0.000052876 2 6 0.000083080 -0.000001163 -0.000019318 3 6 -0.000064930 0.000055779 -0.000042817 4 6 -0.000074554 -0.000156297 0.000125970 5 6 0.000088986 0.000029871 -0.000027078 6 6 -0.000017176 0.000076304 -0.000044544 7 1 -0.000016281 0.000013467 -0.000021704 8 1 0.000006128 0.000001269 -0.000005846 9 1 -0.000017790 0.000000015 -0.000004196 10 6 0.000094086 -0.000014385 0.000037244 11 6 -0.000020032 0.000073006 -0.000098468 12 1 -0.000004864 0.000003955 0.000006912 13 1 0.000004908 -0.000005449 0.000007462 14 1 0.000000362 -0.000030433 0.000021233 15 8 0.000012985 -0.000001525 0.000078312 16 8 -0.000045294 -0.000111154 0.000019151 17 16 0.000021745 0.000129422 -0.000091050 18 1 0.000002634 -0.000010281 0.000018380 19 1 0.000005061 0.000015048 -0.000012517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156297 RMS 0.000054127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121091 RMS 0.000024673 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= -3.56D-06 DEPred=-1.37D-06 R= 2.60D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 5.5068D-01 1.7699D-01 Trust test= 2.60D+00 RLast= 5.90D-02 DXMaxT set to 3.27D-01 ITU= 1 1 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00314 0.01383 0.01613 0.01708 Eigenvalues --- 0.01970 0.02081 0.02117 0.02123 0.02129 Eigenvalues --- 0.02467 0.04315 0.05233 0.05977 0.06743 Eigenvalues --- 0.07137 0.10219 0.10969 0.11671 0.12043 Eigenvalues --- 0.13670 0.16001 0.16002 0.16012 0.16023 Eigenvalues --- 0.19576 0.21341 0.22002 0.22517 0.22769 Eigenvalues --- 0.24014 0.24718 0.31222 0.32257 0.32782 Eigenvalues --- 0.32825 0.33210 0.34329 0.34868 0.34931 Eigenvalues --- 0.34999 0.35042 0.37405 0.38457 0.41750 Eigenvalues --- 0.43147 0.45431 0.45883 0.46714 0.59042 Eigenvalues --- 0.91865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.19568138D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04990 0.17095 -0.37135 0.18902 -0.03851 Iteration 1 RMS(Cart)= 0.00298268 RMS(Int)= 0.00000762 Iteration 2 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63322 -0.00004 0.00005 -0.00019 -0.00014 2.63308 R2 2.64529 0.00007 0.00006 0.00008 0.00014 2.64543 R3 2.05752 0.00000 0.00002 -0.00001 0.00001 2.05752 R4 2.66215 0.00003 0.00015 -0.00002 0.00013 2.66228 R5 2.05759 0.00000 0.00003 -0.00002 0.00001 2.05759 R6 2.65501 -0.00009 -0.00006 -0.00019 -0.00025 2.65476 R7 2.81666 -0.00006 -0.00005 -0.00006 -0.00011 2.81655 R8 2.65731 0.00007 0.00008 0.00009 0.00017 2.65748 R9 2.84436 0.00003 0.00009 0.00003 0.00012 2.84448 R10 2.63359 -0.00003 0.00007 -0.00017 -0.00010 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 2.09407 -0.00001 0.00006 0.00002 0.00007 2.09414 R14 3.44455 0.00003 0.00007 0.00009 0.00017 3.44471 R15 2.09687 -0.00001 0.00002 -0.00006 -0.00003 2.09683 R16 2.10136 -0.00002 0.00004 -0.00013 -0.00009 2.10127 R17 2.69677 0.00000 0.00010 -0.00002 0.00008 2.69685 R18 2.09971 0.00000 0.00002 -0.00003 -0.00002 2.09970 R19 2.76660 -0.00008 0.00008 -0.00004 0.00003 2.76663 R20 3.18915 -0.00012 -0.00005 -0.00019 -0.00024 3.18891 A1 2.09268 0.00000 -0.00002 0.00003 0.00002 2.09269 A2 2.09551 0.00001 0.00000 0.00003 0.00004 2.09554 A3 2.09500 -0.00001 0.00002 -0.00007 -0.00005 2.09495 A4 2.10864 0.00000 0.00005 0.00001 0.00005 2.10870 A5 2.08651 0.00001 -0.00005 0.00012 0.00007 2.08658 A6 2.08803 -0.00002 0.00000 -0.00012 -0.00012 2.08791 A7 2.08054 0.00001 -0.00006 -0.00004 -0.00009 2.08045 A8 2.05730 0.00001 -0.00028 -0.00004 -0.00031 2.05699 A9 2.14517 -0.00002 0.00034 0.00007 0.00040 2.14557 A10 2.08610 0.00002 0.00004 0.00008 0.00012 2.08622 A11 2.15998 0.00003 -0.00002 0.00000 -0.00004 2.15994 A12 2.03676 -0.00005 -0.00003 -0.00009 -0.00010 2.03666 A13 2.10893 -0.00002 0.00003 -0.00008 -0.00005 2.10888 A14 2.08865 0.00000 -0.00003 0.00000 -0.00003 2.08862 A15 2.08561 0.00001 0.00000 0.00008 0.00008 2.08569 A16 2.08948 -0.00001 -0.00004 -0.00001 -0.00005 2.08943 A17 2.09662 0.00000 0.00002 -0.00006 -0.00003 2.09659 A18 2.09709 0.00001 0.00001 0.00007 0.00008 2.09716 A19 1.93654 0.00001 -0.00028 -0.00001 -0.00029 1.93625 A20 1.98370 0.00000 0.00041 0.00026 0.00067 1.98437 A21 1.91363 0.00000 0.00009 -0.00016 -0.00007 1.91357 A22 1.89622 -0.00002 -0.00020 -0.00029 -0.00049 1.89573 A23 1.85314 0.00001 0.00009 0.00015 0.00023 1.85338 A24 1.87509 0.00000 -0.00013 0.00005 -0.00008 1.87501 A25 1.92888 -0.00001 0.00017 -0.00016 0.00001 1.92889 A26 2.00234 -0.00002 -0.00068 -0.00022 -0.00093 2.00142 A27 1.95163 0.00000 0.00016 0.00007 0.00024 1.95186 A28 1.88203 0.00001 0.00042 0.00005 0.00048 1.88251 A29 1.90848 0.00002 0.00003 0.00024 0.00026 1.90875 A30 1.78360 0.00000 -0.00009 0.00006 -0.00002 1.78358 A31 2.05644 -0.00001 -0.00052 -0.00032 -0.00087 2.05557 A32 1.87829 -0.00003 -0.00033 -0.00018 -0.00051 1.87778 A33 1.69593 0.00002 0.00030 0.00023 0.00052 1.69644 A34 1.91633 0.00002 0.00006 -0.00018 -0.00012 1.91621 D1 0.00011 0.00000 0.00022 -0.00010 0.00013 0.00024 D2 3.13873 0.00000 0.00007 0.00004 0.00010 3.13883 D3 -3.13936 0.00000 0.00018 -0.00007 0.00011 -3.13925 D4 -0.00075 0.00000 0.00003 0.00006 0.00009 -0.00066 D5 -0.00156 0.00000 0.00013 -0.00013 0.00000 -0.00156 D6 -3.14035 0.00000 0.00010 -0.00022 -0.00012 -3.14048 D7 3.13791 0.00000 0.00017 -0.00015 0.00002 3.13794 D8 -0.00088 0.00000 0.00014 -0.00025 -0.00011 -0.00098 D9 -0.00053 0.00001 -0.00039 0.00029 -0.00009 -0.00062 D10 -3.12295 0.00001 -0.00035 0.00057 0.00022 -3.12273 D11 -3.13914 0.00000 -0.00023 0.00016 -0.00007 -3.13921 D12 0.02163 0.00001 -0.00019 0.00044 0.00024 0.02187 D13 0.00236 -0.00001 0.00019 -0.00026 -0.00007 0.00229 D14 3.11492 -0.00002 -0.00034 -0.00046 -0.00079 3.11413 D15 3.12377 -0.00001 0.00015 -0.00056 -0.00041 3.12336 D16 -0.04686 -0.00002 -0.00038 -0.00075 -0.00113 -0.04799 D17 -0.61125 -0.00002 -0.00294 -0.00158 -0.00453 -0.61578 D18 -2.75431 0.00000 -0.00277 -0.00139 -0.00416 -2.75847 D19 1.43021 0.00000 -0.00295 -0.00151 -0.00446 1.42575 D20 2.55028 -0.00001 -0.00291 -0.00129 -0.00420 2.54608 D21 0.40722 0.00000 -0.00273 -0.00110 -0.00383 0.40338 D22 -1.69145 0.00001 -0.00291 -0.00121 -0.00413 -1.69557 D23 -0.00386 0.00001 0.00016 0.00004 0.00020 -0.00366 D24 3.13547 0.00000 -0.00018 0.00043 0.00025 3.13572 D25 -3.11843 0.00001 0.00065 0.00022 0.00087 -3.11756 D26 0.02090 0.00001 0.00031 0.00061 0.00092 0.02183 D27 -1.90281 0.00002 0.00347 0.00247 0.00595 -1.89686 D28 0.22930 0.00001 0.00367 0.00225 0.00592 0.23522 D29 2.24995 0.00000 0.00321 0.00224 0.00544 2.25539 D30 1.21050 0.00001 0.00296 0.00228 0.00525 1.21575 D31 -2.94058 0.00000 0.00316 0.00207 0.00522 -2.93536 D32 -0.91993 -0.00001 0.00270 0.00205 0.00474 -0.91519 D33 0.00345 0.00000 -0.00032 0.00016 -0.00017 0.00328 D34 -3.14094 0.00000 -0.00029 0.00025 -0.00004 -3.14098 D35 -3.13589 0.00000 0.00002 -0.00023 -0.00022 -3.13610 D36 0.00290 0.00000 0.00005 -0.00014 -0.00009 0.00281 D37 1.18050 0.00001 0.00249 0.00108 0.00357 1.18407 D38 -0.79975 -0.00001 0.00240 0.00123 0.00363 -0.79612 D39 -0.98457 0.00001 0.00272 0.00113 0.00384 -0.98073 D40 -2.96482 -0.00001 0.00263 0.00128 0.00390 -2.96091 D41 -2.98239 0.00000 0.00278 0.00108 0.00385 -2.97854 D42 1.32054 -0.00002 0.00269 0.00123 0.00392 1.32446 D43 -0.84354 0.00000 -0.00353 -0.00174 -0.00526 -0.84880 D44 1.31378 -0.00001 -0.00345 -0.00206 -0.00552 1.30826 D45 -2.95903 0.00001 -0.00330 -0.00175 -0.00505 -2.96407 D46 1.06464 -0.00001 0.00071 0.00006 0.00076 1.06540 D47 -0.88463 0.00002 0.00092 0.00021 0.00113 -0.88350 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.012337 0.001800 NO RMS Displacement 0.002983 0.001200 NO Predicted change in Energy=-2.264222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884828 -1.021687 0.184772 2 6 0 1.622130 -1.390046 0.644528 3 6 0 0.532122 -0.502577 0.549409 4 6 0 0.730013 0.767810 -0.016743 5 6 0 2.007877 1.129010 -0.479576 6 6 0 3.080101 0.244473 -0.379529 7 1 0 -0.926580 -2.041353 0.916020 8 1 0 3.718167 -1.718106 0.262365 9 1 0 1.476100 -2.377226 1.080076 10 6 0 -0.783364 -0.955406 1.084107 11 6 0 -0.367071 1.782014 -0.199838 12 1 0 2.162685 2.111926 -0.924190 13 1 0 4.064540 0.535561 -0.740727 14 1 0 -0.623792 1.888357 -1.276503 15 8 0 -2.307591 -0.439400 -1.034759 16 8 0 -1.570504 1.492635 0.510554 17 16 0 -2.207608 -0.064247 0.376860 18 1 0 -0.084811 2.774883 0.211390 19 1 0 -0.810467 -0.806244 2.183297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436732 1.408818 0.000000 4 C 2.808227 2.426828 1.404839 0.000000 5 C 2.415761 2.785328 2.428732 1.406277 0.000000 6 C 1.399904 2.417855 2.813042 2.434832 1.393585 7 H 4.012639 2.644586 2.151754 3.392012 4.539816 8 H 1.088794 2.155700 3.422103 3.897017 3.403180 9 H 2.150249 1.088831 2.164951 3.413343 3.874144 10 C 3.777410 2.483655 1.490456 2.543945 3.818497 11 C 4.310860 3.838208 2.566958 1.505233 2.478920 12 H 3.401591 3.875162 3.415532 2.163945 1.089849 13 H 2.161779 3.404740 3.901302 3.420111 2.156443 14 H 4.786868 4.413894 3.222834 2.162270 2.852610 15 O 5.365401 4.377950 3.252315 3.423559 4.625084 16 O 5.126201 4.303570 2.898865 2.468966 3.730602 17 S 5.185219 4.061562 2.779933 3.078451 4.464040 18 H 4.820105 4.521934 3.352105 2.178147 2.750577 19 H 4.206628 2.937033 2.136433 3.113021 4.333493 6 7 8 9 10 6 C 0.000000 7 H 4.791340 0.000000 8 H 2.161220 4.701641 0.000000 9 H 3.402437 2.431583 2.475875 0.000000 10 C 4.302128 1.108171 4.639046 2.669600 0.000000 11 C 3.778798 4.021980 5.399411 4.725964 3.052095 12 H 2.150741 5.493602 4.300765 4.963967 4.703296 13 H 1.088263 5.856328 2.491020 4.301125 5.390285 14 H 4.150390 4.510151 5.850410 5.306431 3.699315 15 O 5.470305 2.877322 6.295028 4.748054 2.660662 16 O 4.896763 3.614985 6.191971 4.958022 2.634665 17 S 5.350448 2.416748 6.153305 4.406142 1.822864 18 H 4.094976 4.939757 5.886611 5.453007 3.894184 19 H 4.775835 1.773406 5.002998 2.985543 1.109596 11 12 13 14 15 11 C 0.000000 12 H 2.652017 0.000000 13 H 4.635233 2.477022 0.000000 14 H 1.111945 2.817546 4.908928 0.000000 15 O 3.065516 5.148287 6.452988 2.883067 0.000000 16 O 1.427112 4.047063 5.851104 2.060687 2.581482 17 S 2.669988 5.052516 6.399110 3.009111 1.464038 18 H 1.111111 2.603900 4.810219 1.813906 4.101859 19 H 3.546127 5.197290 5.840894 4.389298 3.568171 16 17 18 19 16 O 0.000000 17 S 1.687500 0.000000 18 H 1.985181 3.548845 0.000000 19 H 2.942885 2.401203 4.152043 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 -2.958302 -0.860106 0.128760 2 6 0 -1.719097 -1.443544 -0.127053 3 6 0 -0.559208 -0.652493 -0.243940 4 6 0 -0.662692 0.741124 -0.100087 5 6 0 -1.917717 1.319827 0.159972 6 6 0 -3.059491 0.528740 0.272276 7 1 0 0.770146 -2.332937 -0.046518 8 1 0 -3.846482 -1.483391 0.218904 9 1 0 -1.646528 -2.524569 -0.235089 10 6 0 0.727480 -1.342924 -0.542602 11 6 0 0.512612 1.678854 -0.171156 12 1 0 -1.999675 2.400224 0.277435 13 1 0 -4.025358 0.988155 0.473160 14 1 0 0.744555 2.090035 0.835599 15 8 0 2.225349 -0.317786 1.402804 16 8 0 1.707374 1.098132 -0.692649 17 16 0 2.201755 -0.385887 -0.059458 18 1 0 0.330818 2.516437 -0.878243 19 1 0 0.801136 -1.539404 -1.632177 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489609 0.7369101 0.6156136 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 343.1235607136 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\endo\products_pm6_endo_final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000217 -0.000173 -0.000039 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081809948E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 -0.000033333 -0.000042934 0.000031634 2 6 0.000069425 -0.000014769 -0.000008857 3 6 -0.000024984 0.000035321 -0.000014268 4 6 -0.000034876 -0.000047290 0.000017046 5 6 0.000058225 0.000010813 -0.000008577 6 6 -0.000016884 0.000054762 -0.000022322 7 1 -0.000010350 0.000005124 -0.000004899 8 1 0.000006362 0.000002792 -0.000005988 9 1 -0.000011805 -0.000002784 -0.000004278 10 6 0.000017452 -0.000014490 0.000026019 11 6 0.000006924 0.000040592 -0.000008838 12 1 -0.000006597 -0.000001763 0.000004298 13 1 0.000003985 -0.000006510 0.000005798 14 1 -0.000000308 -0.000014400 0.000008870 15 8 0.000003903 0.000011056 0.000038435 16 8 -0.000033880 -0.000054964 -0.000020027 17 16 0.000001795 0.000049615 -0.000028933 18 1 0.000000244 -0.000016638 0.000001933 19 1 0.000004701 0.000006469 -0.000007045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069425 RMS 0.000025113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057527 RMS 0.000012061 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= -2.50D-07 DEPred=-2.26D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.15D-02 DXMaxT set to 3.27D-01 ITU= 0 1 1 1 1 -1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00300 0.01172 0.01610 0.01766 Eigenvalues --- 0.01984 0.02081 0.02117 0.02124 0.02131 Eigenvalues --- 0.02472 0.04349 0.05218 0.05999 0.06604 Eigenvalues --- 0.07008 0.10138 0.10964 0.11514 0.11998 Eigenvalues --- 0.12883 0.15908 0.16001 0.16003 0.16036 Eigenvalues --- 0.19653 0.21262 0.22000 0.22213 0.22642 Eigenvalues --- 0.23288 0.24599 0.29385 0.32230 0.32690 Eigenvalues --- 0.32790 0.33211 0.34165 0.34877 0.34932 Eigenvalues --- 0.34999 0.35053 0.37234 0.38274 0.41671 Eigenvalues --- 0.43092 0.44006 0.45873 0.46431 0.58658 Eigenvalues --- 0.90863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.00127744D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33478 -0.27482 -0.19273 0.15814 -0.02537 Iteration 1 RMS(Cart)= 0.00037459 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00002 -0.00010 0.00000 -0.00011 2.63298 R2 2.64543 0.00004 0.00002 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 0.00014 0.00014 2.66242 R5 2.05759 0.00000 -0.00001 0.00002 0.00001 2.05760 R6 2.65476 -0.00002 -0.00010 -0.00002 -0.00012 2.65464 R7 2.81655 0.00001 -0.00010 0.00003 -0.00006 2.81649 R8 2.65748 0.00004 0.00004 0.00011 0.00015 2.65763 R9 2.84448 0.00001 0.00004 0.00002 0.00007 2.84454 R10 2.63349 -0.00002 -0.00009 0.00000 -0.00009 2.63341 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 2.09414 0.00000 -0.00001 -0.00001 -0.00002 2.09412 R14 3.44471 0.00002 0.00011 0.00008 0.00019 3.44491 R15 2.09683 -0.00001 -0.00001 -0.00003 -0.00004 2.09679 R16 2.10127 -0.00001 -0.00005 0.00000 -0.00006 2.10122 R17 2.69685 0.00000 0.00007 0.00002 0.00008 2.69693 R18 2.09970 -0.00001 0.00000 -0.00005 -0.00005 2.09965 R19 2.76663 -0.00004 -0.00004 -0.00003 -0.00007 2.76656 R20 3.18891 -0.00006 -0.00013 -0.00021 -0.00034 3.18857 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 0.00000 0.00000 0.00000 2.10870 A5 2.08658 0.00001 0.00004 0.00006 0.00011 2.08668 A6 2.08791 -0.00001 -0.00005 -0.00006 -0.00011 2.08780 A7 2.08045 0.00000 -0.00001 0.00000 -0.00002 2.08043 A8 2.05699 0.00001 0.00001 0.00002 0.00002 2.05701 A9 2.14557 -0.00001 0.00001 -0.00003 0.00000 2.14557 A10 2.08622 0.00001 0.00003 0.00001 0.00004 2.08626 A11 2.15994 0.00000 0.00008 0.00002 0.00012 2.16006 A12 2.03666 -0.00001 -0.00011 -0.00003 -0.00015 2.03651 A13 2.10888 -0.00001 -0.00002 -0.00001 -0.00003 2.10885 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 0.00000 0.00001 0.00000 2.08944 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 1.93625 0.00001 0.00003 0.00004 0.00007 1.93632 A20 1.98437 0.00000 -0.00006 0.00003 -0.00001 1.98436 A21 1.91357 -0.00001 0.00002 -0.00004 -0.00002 1.91355 A22 1.89573 -0.00001 -0.00009 -0.00010 -0.00020 1.89554 A23 1.85338 0.00000 0.00012 0.00003 0.00015 1.85353 A24 1.87501 0.00000 -0.00002 0.00003 0.00001 1.87502 A25 1.92889 -0.00001 -0.00002 -0.00002 -0.00004 1.92885 A26 2.00142 0.00000 -0.00008 0.00011 0.00003 2.00145 A27 1.95186 0.00000 -0.00002 -0.00004 -0.00006 1.95180 A28 1.88251 0.00000 -0.00004 -0.00006 -0.00010 1.88241 A29 1.90875 0.00001 0.00015 0.00007 0.00022 1.90897 A30 1.78358 0.00000 0.00002 -0.00005 -0.00004 1.78354 A31 2.05557 0.00001 0.00005 0.00023 0.00028 2.05585 A32 1.87778 -0.00001 -0.00013 -0.00004 -0.00017 1.87761 A33 1.69644 0.00000 0.00010 0.00013 0.00024 1.69669 A34 1.91621 0.00000 0.00010 0.00004 0.00014 1.91635 D1 0.00024 0.00000 0.00001 0.00003 0.00005 0.00029 D2 3.13883 0.00000 0.00002 -0.00005 -0.00003 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 -0.00068 D5 -0.00156 0.00000 -0.00009 -0.00005 -0.00014 -0.00170 D6 -3.14048 0.00000 -0.00009 -0.00006 -0.00015 -3.14062 D7 3.13794 0.00000 -0.00007 -0.00009 -0.00015 3.13778 D8 -0.00098 0.00000 -0.00006 -0.00010 -0.00016 -0.00114 D9 -0.00062 0.00001 0.00012 0.00010 0.00022 -0.00040 D10 -3.12273 0.00001 0.00014 0.00026 0.00040 -3.12233 D11 -3.13921 0.00001 0.00011 0.00018 0.00029 -3.13892 D12 0.02187 0.00001 0.00013 0.00034 0.00047 0.02234 D13 0.00229 -0.00001 -0.00017 -0.00021 -0.00038 0.00191 D14 3.11413 -0.00001 -0.00040 -0.00002 -0.00041 3.11371 D15 3.12336 -0.00001 -0.00019 -0.00037 -0.00057 3.12280 D16 -0.04799 -0.00001 -0.00042 -0.00018 -0.00060 -0.04859 D17 -0.61578 -0.00001 -0.00002 -0.00009 -0.00011 -0.61589 D18 -2.75847 0.00000 0.00011 -0.00002 0.00010 -2.75837 D19 1.42575 0.00000 0.00016 -0.00005 0.00011 1.42586 D20 2.54608 0.00000 0.00001 0.00007 0.00008 2.54616 D21 0.40338 0.00000 0.00014 0.00015 0.00029 0.40367 D22 -1.69557 0.00000 0.00019 0.00011 0.00030 -1.69528 D23 -0.00366 0.00000 0.00010 0.00019 0.00029 -0.00337 D24 3.13572 0.00000 0.00016 0.00004 0.00020 3.13592 D25 -3.11756 0.00000 0.00030 0.00001 0.00032 -3.11724 D26 0.02183 0.00000 0.00037 -0.00014 0.00023 0.02205 D27 -1.89686 0.00000 0.00041 -0.00019 0.00023 -1.89664 D28 0.23522 0.00000 0.00029 -0.00021 0.00008 0.23530 D29 2.25539 0.00000 0.00024 -0.00023 0.00001 2.25540 D30 1.21575 0.00001 0.00020 0.00000 0.00019 1.21594 D31 -2.93536 0.00000 0.00007 -0.00002 0.00005 -2.93531 D32 -0.91519 0.00000 0.00003 -0.00005 -0.00002 -0.91520 D33 0.00328 0.00000 0.00003 -0.00006 -0.00002 0.00326 D34 -3.14098 0.00000 0.00003 -0.00005 -0.00002 -3.14100 D35 -3.13610 0.00000 -0.00003 0.00010 0.00006 -3.13604 D36 0.00281 0.00000 -0.00003 0.00011 0.00007 0.00289 D37 1.18407 0.00000 0.00023 0.00023 0.00046 1.18453 D38 -0.79612 0.00000 0.00011 0.00015 0.00026 -0.79586 D39 -0.98073 0.00000 0.00029 0.00023 0.00052 -0.98020 D40 -2.96091 0.00000 0.00018 0.00015 0.00032 -2.96059 D41 -2.97854 0.00000 0.00021 0.00023 0.00044 -2.97810 D42 1.32446 0.00000 0.00009 0.00014 0.00024 1.32469 D43 -0.84880 0.00001 0.00005 0.00053 0.00057 -0.84823 D44 1.30826 0.00000 -0.00007 0.00053 0.00046 1.30872 D45 -2.96407 0.00001 0.00010 0.00056 0.00066 -2.96342 D46 1.06540 -0.00001 -0.00020 -0.00050 -0.00069 1.06471 D47 -0.88350 -0.00001 -0.00012 -0.00053 -0.00065 -0.88415 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001242 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-5.483080D-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(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,17) 1.464 -DE/DX = 0.0 ! ! R20 R(16,17) 1.6875 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.9025 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0657 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0318 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.552 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6282 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2008 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8571 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9321 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5316 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7557 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6922 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8297 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.669 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5011 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7157 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1256 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1586 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9392 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.6958 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.6394 -DE/DX = 0.0 ! ! A22 A(7,10,17) 108.6175 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1906 -DE/DX = 0.0 ! ! A24 A(17,10,19) 107.4302 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5174 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6728 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.8335 -DE/DX = 0.0 ! ! A28 A(14,11,16) 107.86 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3631 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.1915 -DE/DX = 0.0 ! ! A31 A(11,16,17) 117.7755 -DE/DX = 0.0 ! ! A32 A(10,17,15) 107.5886 -DE/DX = 0.0 ! ! A33 A(10,17,16) 97.1991 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.7906 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0138 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8419 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0377 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0892 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.936 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7904 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0563 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0355 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.9192 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8634 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2529 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1314 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.4262 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9554 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.7497 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -35.2814 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -158.0489 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 81.6897 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 145.8796 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 23.1122 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -97.1493 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2096 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6638 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.6229 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2505 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.6823 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 13.477 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 129.2243 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6572 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -168.1835 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -52.4363 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1881 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9652 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6855 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1612 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 67.8423 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) -45.6142 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) -56.1914 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) -169.6479 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -170.6577 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 75.8859 -DE/DX = 0.0 ! ! D43 D(4,11,16,17) -48.6328 -DE/DX = 0.0 ! ! D44 D(14,11,16,17) 74.9576 -DE/DX = 0.0 ! ! D45 D(18,11,16,17) -169.8288 -DE/DX = 0.0 ! ! D46 D(11,16,17,10) 61.0427 -DE/DX = 0.0 ! ! D47 D(11,16,17,15) -50.6207 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884828 -1.021687 0.184772 2 6 0 1.622130 -1.390046 0.644528 3 6 0 0.532122 -0.502577 0.549409 4 6 0 0.730013 0.767810 -0.016743 5 6 0 2.007877 1.129010 -0.479576 6 6 0 3.080101 0.244473 -0.379529 7 1 0 -0.926580 -2.041353 0.916020 8 1 0 3.718167 -1.718106 0.262365 9 1 0 1.476100 -2.377226 1.080076 10 6 0 -0.783364 -0.955406 1.084107 11 6 0 -0.367071 1.782014 -0.199838 12 1 0 2.162685 2.111926 -0.924190 13 1 0 4.064540 0.535561 -0.740727 14 1 0 -0.623792 1.888357 -1.276503 15 8 0 -2.307591 -0.439400 -1.034759 16 8 0 -1.570504 1.492635 0.510554 17 16 0 -2.207608 -0.064247 0.376860 18 1 0 -0.084811 2.774883 0.211390 19 1 0 -0.810467 -0.806244 2.183297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436732 1.408818 0.000000 4 C 2.808227 2.426828 1.404839 0.000000 5 C 2.415761 2.785328 2.428732 1.406277 0.000000 6 C 1.399904 2.417855 2.813042 2.434832 1.393585 7 H 4.012639 2.644586 2.151754 3.392012 4.539816 8 H 1.088794 2.155700 3.422103 3.897017 3.403180 9 H 2.150249 1.088831 2.164951 3.413343 3.874144 10 C 3.777410 2.483655 1.490456 2.543945 3.818497 11 C 4.310860 3.838208 2.566958 1.505233 2.478920 12 H 3.401591 3.875162 3.415532 2.163945 1.089849 13 H 2.161779 3.404740 3.901302 3.420111 2.156443 14 H 4.786868 4.413894 3.222834 2.162270 2.852610 15 O 5.365401 4.377950 3.252315 3.423559 4.625084 16 O 5.126201 4.303570 2.898865 2.468966 3.730602 17 S 5.185219 4.061562 2.779933 3.078451 4.464040 18 H 4.820105 4.521934 3.352105 2.178147 2.750577 19 H 4.206628 2.937033 2.136433 3.113021 4.333493 6 7 8 9 10 6 C 0.000000 7 H 4.791340 0.000000 8 H 2.161220 4.701641 0.000000 9 H 3.402437 2.431583 2.475875 0.000000 10 C 4.302128 1.108171 4.639046 2.669600 0.000000 11 C 3.778798 4.021980 5.399411 4.725964 3.052095 12 H 2.150741 5.493602 4.300765 4.963967 4.703296 13 H 1.088263 5.856328 2.491020 4.301125 5.390285 14 H 4.150390 4.510151 5.850410 5.306431 3.699315 15 O 5.470305 2.877322 6.295028 4.748054 2.660662 16 O 4.896763 3.614985 6.191971 4.958022 2.634665 17 S 5.350448 2.416748 6.153305 4.406142 1.822864 18 H 4.094976 4.939757 5.886611 5.453007 3.894184 19 H 4.775835 1.773406 5.002998 2.985543 1.109596 11 12 13 14 15 11 C 0.000000 12 H 2.652017 0.000000 13 H 4.635233 2.477022 0.000000 14 H 1.111945 2.817546 4.908928 0.000000 15 O 3.065516 5.148287 6.452988 2.883067 0.000000 16 O 1.427112 4.047063 5.851104 2.060687 2.581482 17 S 2.669988 5.052516 6.399110 3.009111 1.464038 18 H 1.111111 2.603900 4.810219 1.813906 4.101859 19 H 3.546127 5.197290 5.840894 4.389298 3.568171 16 17 18 19 16 O 0.000000 17 S 1.687500 0.000000 18 H 1.985181 3.548845 0.000000 19 H 2.942885 2.401203 4.152043 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 -2.958302 -0.860106 0.128760 2 6 0 -1.719097 -1.443544 -0.127053 3 6 0 -0.559208 -0.652493 -0.243940 4 6 0 -0.662692 0.741124 -0.100087 5 6 0 -1.917717 1.319827 0.159972 6 6 0 -3.059491 0.528740 0.272276 7 1 0 0.770146 -2.332937 -0.046518 8 1 0 -3.846482 -1.483391 0.218904 9 1 0 -1.646528 -2.524569 -0.235089 10 6 0 0.727480 -1.342924 -0.542602 11 6 0 0.512612 1.678854 -0.171156 12 1 0 -1.999675 2.400224 0.277435 13 1 0 -4.025358 0.988155 0.473160 14 1 0 0.744555 2.090035 0.835599 15 8 0 2.225349 -0.317786 1.402804 16 8 0 1.707374 1.098132 -0.692649 17 16 0 2.201755 -0.385887 -0.059458 18 1 0 0.330818 2.516437 -0.878243 19 1 0 0.801136 -1.539404 -1.632177 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489609 0.7369101 0.6156136 ********************************************************************** 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 0.02675 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 0.01218 4 1PZ -0.00192 -0.01117 0.00358 -0.01930 -0.00330 5 2 C 1S 0.05639 0.33993 -0.14652 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 0.04687 -0.08878 0.12518 0.08307 -0.03689 15 1PY -0.02767 -0.06022 0.06364 -0.18454 -0.07268 16 1PZ -0.00421 0.00775 -0.01766 -0.03345 -0.00509 17 5 C 1S 0.04281 0.35052 -0.06840 -0.31485 -0.17528 18 1PX 0.02223 0.02263 0.05806 0.03070 -0.18253 19 1PY -0.01753 -0.12443 0.04704 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 0.00547 -0.00564 25 7 H 1S 0.08061 0.03206 -0.02512 0.19626 -0.03724 26 8 H 1S 0.00508 0.09405 -0.05571 -0.03071 0.16654 27 9 H 1S 0.01987 0.09968 -0.04913 0.11596 0.09272 28 10 C 1S 0.22078 0.08677 -0.01502 0.45341 -0.10455 29 1PX 0.04335 -0.08734 -0.00321 -0.09112 0.03330 30 1PY 0.07363 0.02217 0.02647 0.01804 -0.02466 31 1PZ 0.04478 -0.00093 -0.02279 0.00229 -0.01043 32 11 C 1S 0.15987 0.14882 0.36716 -0.17336 -0.25601 33 1PX 0.05354 -0.05724 0.13867 0.00998 0.20527 34 1PY -0.07907 -0.04144 -0.08331 -0.02403 -0.00153 35 1PZ -0.00716 -0.00310 -0.06332 -0.00163 -0.04575 36 12 H 1S 0.01293 0.10546 -0.00930 -0.13634 -0.09347 37 13 H 1S 0.00438 0.09410 -0.04932 -0.11146 0.08984 38 14 H 1S 0.06375 0.05316 0.13148 -0.08095 -0.11097 39 15 O 1S 0.47688 -0.21005 -0.35818 -0.24806 -0.06448 40 1PX -0.03154 -0.00182 -0.00813 -0.01972 0.00556 41 1PY -0.00286 0.00502 0.03233 -0.01370 0.02037 42 1PZ -0.27572 0.09663 0.13304 0.05800 0.00455 43 16 O 1S 0.31767 0.03095 0.63193 -0.07068 0.41989 44 1PX -0.04864 -0.05266 -0.17323 0.04220 0.06524 45 1PY -0.10230 0.02504 0.02526 -0.06977 -0.07048 46 1PZ 0.11100 -0.00211 0.09472 -0.03231 0.02652 47 17 S 1S 0.57487 -0.13890 -0.09925 0.05087 0.06378 48 1PX -0.13583 -0.02081 -0.06350 -0.10849 0.00647 49 1PY 0.07385 -0.00687 0.12788 -0.07549 0.11851 50 1PZ 0.20559 -0.10459 -0.20841 -0.14421 -0.06389 51 1D 0 0.05185 -0.02763 -0.05176 -0.03489 -0.00939 52 1D+1 0.01471 -0.00182 0.00188 0.00671 0.00254 53 1D-1 -0.00289 0.00008 -0.01012 -0.00021 -0.01586 54 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 55 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 56 18 H 1S 0.04355 0.05945 0.13822 -0.08629 -0.11706 57 19 H 1S 0.07418 0.03833 0.00240 0.19831 -0.03804 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 0.27755 0.24143 -0.07822 0.20996 2 1PX 0.10784 -0.12862 -0.00813 0.17035 -0.08509 3 1PY -0.17456 0.04804 -0.11570 -0.22940 -0.11941 4 1PZ -0.03359 0.02523 -0.00837 -0.04838 -0.00199 5 2 C 1S 0.35181 -0.09060 -0.01114 0.33025 -0.15383 6 1PX -0.04390 -0.14615 -0.23183 -0.05534 -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 0.09535 -0.20256 -0.15152 -0.24705 -0.13560 10 1PX -0.15681 0.17944 -0.01738 -0.10863 0.12457 11 1PY -0.02398 -0.10225 0.20926 -0.26023 0.11072 12 1PZ 0.02589 -0.03970 0.03569 -0.00277 -0.04631 13 4 C 1S 0.03942 -0.16115 0.23355 -0.15098 0.17310 14 1PX 0.12418 0.18619 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 -0.14328 -0.11099 0.32576 0.10953 18 1PX 0.13418 -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 -0.30405 0.20384 -0.20000 -0.18958 -0.19935 22 1PX -0.04539 -0.12799 -0.01357 0.14635 0.07434 23 1PY -0.14217 -0.12150 -0.18577 0.18239 -0.14813 24 1PZ -0.00553 0.00973 -0.01328 -0.00666 -0.03113 25 7 H 1S -0.10376 0.16850 -0.11298 0.09991 0.15518 26 8 H 1S 0.07435 0.17063 0.14995 -0.04159 0.18233 27 9 H 1S 0.15437 -0.00732 -0.02919 0.25347 -0.07620 28 10 C 1S -0.26770 0.31418 -0.13782 0.06765 0.23355 29 1PX -0.10373 0.08410 0.19905 0.10285 0.03271 30 1PY -0.01929 -0.06455 0.11169 -0.13229 -0.14150 31 1PZ 0.02039 -0.02000 0.01178 -0.01810 -0.11055 32 11 C 1S 0.26708 0.36173 0.00264 0.05394 -0.19461 33 1PX 0.02460 -0.00779 -0.20653 -0.02025 -0.03711 34 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 35 1PZ -0.01281 0.00916 0.09366 0.02363 -0.12235 36 12 H 1S -0.13635 -0.03103 -0.07235 0.25041 0.03917 37 13 H 1S -0.14873 0.12883 -0.12968 -0.11676 -0.17512 38 14 H 1S 0.11726 0.17865 0.01138 0.06189 -0.18265 39 15 O 1S 0.29075 -0.06052 -0.34088 -0.09744 0.30247 40 1PX 0.02055 -0.02327 -0.01835 0.00439 0.00856 41 1PY 0.00573 -0.03949 0.01432 -0.01011 -0.03443 42 1PZ -0.00463 0.00244 -0.09487 -0.03717 0.17969 43 16 O 1S -0.05572 -0.26186 -0.17245 0.02043 0.22709 44 1PX -0.13402 -0.17673 0.12975 0.05777 0.00483 45 1PY 0.18874 0.14534 -0.27954 -0.01298 0.07393 46 1PZ 0.02177 0.01943 0.03768 0.00464 -0.16501 47 17 S 1S -0.23119 0.01717 0.36665 0.12662 -0.27000 48 1PX 0.10946 -0.07918 -0.05871 0.00423 -0.01589 49 1PY 0.01026 -0.18419 0.05591 -0.02318 -0.07843 50 1PZ 0.17816 -0.00168 -0.13376 -0.03988 -0.01459 51 1D 0 0.03622 -0.00863 -0.02629 -0.00559 0.00675 52 1D+1 -0.01156 0.00260 0.00681 0.00199 0.00783 53 1D-1 0.01088 0.02524 -0.01425 -0.00083 -0.00016 54 1D+2 0.00787 0.02103 -0.01237 -0.00873 0.00272 55 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01476 56 18 H 1S 0.12787 0.19484 -0.03883 0.07557 -0.08692 57 19 H 1S -0.13197 0.16029 -0.07217 0.05891 0.19157 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 0.07373 -0.14176 -0.09295 2 1PX 0.24331 0.02479 0.11991 0.30296 -0.07631 3 1PY 0.12545 0.26013 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S 0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.85289 39 15 O 1S 0.00000 0.00000 0.00000 1.88527 40 1PX 0.00000 0.00000 0.00000 0.00000 1.77376 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.70570 42 1PZ 0.00000 1.32687 43 16 O 1S 0.00000 0.00000 1.86818 44 1PX 0.00000 0.00000 0.00000 1.47907 45 1PY 0.00000 0.00000 0.00000 0.00000 1.52062 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.70435 47 17 S 1S 0.00000 1.83092 48 1PX 0.00000 0.00000 1.04360 49 1PY 0.00000 0.00000 0.00000 0.76800 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.78725 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.08237 52 1D+1 0.00000 0.10890 53 1D-1 0.00000 0.00000 0.10134 54 1D+2 0.00000 0.00000 0.00000 0.02243 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.03931 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84476 57 19 H 1S 0.00000 0.80515 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 0.80709 26 8 H 1S 0.85441 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11261 30 1PY 1.16915 31 1PZ 1.19152 32 11 C 1S 1.09745 33 1PX 0.82956 34 1PY 0.99120 35 1PZ 1.10127 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85289 39 15 O 1S 1.88527 40 1PX 1.77376 41 1PY 1.70570 42 1PZ 1.32687 43 16 O 1S 1.86818 44 1PX 1.47907 45 1PY 1.52062 46 1PZ 1.70435 47 17 S 1S 1.83092 48 1PX 1.04360 49 1PY 0.76800 50 1PZ 0.78725 51 1D 0 0.08237 52 1D+1 0.10890 53 1D-1 0.10134 54 1D+2 0.02243 55 1D-2 0.03931 56 18 H 1S 0.84476 57 19 H 1S 0.80515 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 4.201294 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 4.142167 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.807095 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606979 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019481 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852889 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.691597 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572227 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784116 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844764 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.805153 Mulliken charges: 1 1 C -0.119033 2 C -0.201294 3 C 0.103073 4 C -0.092751 5 C -0.142167 6 C -0.158013 7 H 0.192905 8 H 0.145595 9 H 0.152065 10 C -0.606979 11 C -0.019481 12 H 0.147644 13 H 0.149182 14 H 0.147111 15 O -0.691597 16 O -0.572227 17 S 1.215884 18 H 0.155236 19 H 0.194847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049228 3 C 0.103073 4 C -0.092751 5 C 0.005477 6 C -0.008831 10 C -0.219227 11 C 0.282866 15 O -0.691597 16 O -0.572227 17 S 1.215884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4425 Y= -0.9275 Z= -2.6641 Tot= 3.1683 N-N= 3.431235607136D+02 E-N=-6.145781321698D+02 KE=-3.440770905545D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938735 2 O -1.103578 -1.089002 3 O -1.065812 -0.917315 4 O -1.003197 -0.996264 5 O -0.980780 -0.942758 6 O -0.920396 -0.884437 7 O -0.861071 -0.837724 8 O -0.810157 -0.726946 9 O -0.785169 -0.775380 10 O -0.706047 -0.673639 11 O -0.649436 -0.581850 12 O -0.616402 -0.549610 13 O -0.590191 -0.545392 14 O -0.587718 -0.554722 15 O -0.572346 -0.572009 16 O -0.545467 -0.494897 17 O -0.535346 -0.463342 18 O -0.526527 -0.505353 19 O -0.515158 -0.451701 20 O -0.487796 -0.437057 21 O -0.474578 -0.430444 22 O -0.468024 -0.415082 23 O -0.450906 -0.407459 24 O -0.445708 -0.378488 25 O -0.409661 -0.292052 26 O -0.396659 -0.290022 27 O -0.359013 -0.392935 28 O -0.348011 -0.387058 29 O -0.328907 -0.272179 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 -0.127088 35 V 0.090081 -0.244026 36 V 0.111623 -0.130465 37 V 0.123307 -0.211515 38 V 0.137213 -0.203393 39 V 0.161653 -0.226205 40 V 0.170560 -0.208456 41 V 0.174441 -0.172411 42 V 0.178261 -0.223522 43 V 0.180069 -0.225854 44 V 0.185533 -0.201706 45 V 0.192954 -0.249392 46 V 0.200424 -0.249353 47 V 0.202210 -0.236713 48 V 0.206749 -0.196382 49 V 0.209258 -0.238105 50 V 0.210839 -0.180774 51 V 0.216917 -0.144849 52 V 0.220325 -0.229986 53 V 0.222541 -0.228576 54 V 0.226302 -0.190802 55 V 0.228710 -0.123000 56 V 0.233950 -0.106311 57 V 0.266725 -0.032246 Total kinetic energy from orbitals=-3.440770905545D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C8H8O2S1|EO1013|16-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=u ltrafine pop=full||Title Card Required||0,1|C,2.8848281229,-1.02168722 42,0.1847723956|C,1.6221303156,-1.3900456239,0.6445283632|C,0.53212202 77,-0.5025766545,0.5494093324|C,0.7300131969,0.7678102692,-0.016742597 5|C,2.0078770008,1.1290101092,-0.4795758467|C,3.0801008943,0.244473300 5,-0.3795294481|H,-0.9265801262,-2.0413527101,0.9160198|H,3.7181669279 ,-1.718105787,0.2623654003|H,1.4760996819,-2.3772261631,1.0800761816|C ,-0.7833639501,-0.9554061463,1.0841065467|C,-0.3670708263,1.7820142106 ,-0.1998384808|H,2.162685471,2.111926073,-0.9241899608|H,4.0645400668, 0.5355608225,-0.7407267502|H,-0.6237919454,1.888357376,-1.2765033507|O ,-2.3075910166,-0.4393997192,-1.0347592796|O,-1.5705043233,1.492635426 2,0.5105536494|S,-2.2076077781,-0.0642466205,0.376860376|H,-0.08481116 92,2.774882884,0.2113897592|H,-0.8104665705,-0.8062438224,2.18329691|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=4.921e-009|RMSF= 2.511e-005|Dipole=0.5965818,-0.0792248,1.0916213|PG=C01 [X(C8H8O2S1)]| |@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 18:21:49 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\endo\products_pm6_endo_final.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8848281229,-1.0216872242,0.1847723956 C,0,1.6221303156,-1.3900456239,0.6445283632 C,0,0.5321220277,-0.5025766545,0.5494093324 C,0,0.7300131969,0.7678102692,-0.0167425975 C,0,2.0078770008,1.1290101092,-0.4795758467 C,0,3.0801008943,0.2444733005,-0.3795294481 H,0,-0.9265801262,-2.0413527101,0.9160198 H,0,3.7181669279,-1.718105787,0.2623654003 H,0,1.4760996819,-2.3772261631,1.0800761816 C,0,-0.7833639501,-0.9554061463,1.0841065467 C,0,-0.3670708263,1.7820142106,-0.1998384808 H,0,2.162685471,2.111926073,-0.9241899608 H,0,4.0645400668,0.5355608225,-0.7407267502 H,0,-0.6237919454,1.888357376,-1.2765033507 O,0,-2.3075910166,-0.4393997192,-1.0347592796 O,0,-1.5705043233,1.4926354262,0.5105536494 S,0,-2.2076077781,-0.0642466205,0.376860376 H,0,-0.0848111692,2.774882884,0.2113897592 H,0,-0.8104665705,-0.8062438224,2.18329691 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(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.464 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.6875 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9025 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0657 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0318 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.552 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6282 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2008 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8571 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9321 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5316 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7557 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6922 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8297 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.669 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5011 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7157 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1256 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1586 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9392 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 113.6958 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.6394 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 108.6175 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1906 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 107.4302 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5174 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 114.6728 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 111.8335 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 107.86 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3631 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 102.1915 calculate D2E/DX2 analytically ! ! A31 A(11,16,17) 117.7755 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 107.5886 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 97.1991 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.7906 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0138 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8419 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8658 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0377 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0892 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.936 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7904 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0563 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0355 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.9192 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8634 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2529 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1314 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.4262 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.9554 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.7497 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -35.2814 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) -158.0489 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 81.6897 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 145.8796 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) 23.1122 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -97.1493 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.2096 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6638 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.6229 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2505 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -108.6823 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 13.477 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 129.2243 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 69.6572 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -168.1835 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -52.4363 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1881 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9652 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6855 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1612 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 67.8423 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) -45.6142 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) -56.1914 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) -169.6479 calculate D2E/DX2 analytically ! ! D41 D(19,10,17,15) -170.6577 calculate D2E/DX2 analytically ! ! D42 D(19,10,17,16) 75.8859 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,17) -48.6328 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,17) 74.9576 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,17) -169.8288 calculate D2E/DX2 analytically ! ! D46 D(11,16,17,10) 61.0427 calculate D2E/DX2 analytically ! ! D47 D(11,16,17,15) -50.6207 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 2.884828 -1.021687 0.184772 2 6 0 1.622130 -1.390046 0.644528 3 6 0 0.532122 -0.502577 0.549409 4 6 0 0.730013 0.767810 -0.016743 5 6 0 2.007877 1.129010 -0.479576 6 6 0 3.080101 0.244473 -0.379529 7 1 0 -0.926580 -2.041353 0.916020 8 1 0 3.718167 -1.718106 0.262365 9 1 0 1.476100 -2.377226 1.080076 10 6 0 -0.783364 -0.955406 1.084107 11 6 0 -0.367071 1.782014 -0.199838 12 1 0 2.162685 2.111926 -0.924190 13 1 0 4.064540 0.535561 -0.740727 14 1 0 -0.623792 1.888357 -1.276503 15 8 0 -2.307591 -0.439400 -1.034759 16 8 0 -1.570504 1.492635 0.510554 17 16 0 -2.207608 -0.064247 0.376860 18 1 0 -0.084811 2.774883 0.211390 19 1 0 -0.810467 -0.806244 2.183297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436732 1.408818 0.000000 4 C 2.808227 2.426828 1.404839 0.000000 5 C 2.415761 2.785328 2.428732 1.406277 0.000000 6 C 1.399904 2.417855 2.813042 2.434832 1.393585 7 H 4.012639 2.644586 2.151754 3.392012 4.539816 8 H 1.088794 2.155700 3.422103 3.897017 3.403180 9 H 2.150249 1.088831 2.164951 3.413343 3.874144 10 C 3.777410 2.483655 1.490456 2.543945 3.818497 11 C 4.310860 3.838208 2.566958 1.505233 2.478920 12 H 3.401591 3.875162 3.415532 2.163945 1.089849 13 H 2.161779 3.404740 3.901302 3.420111 2.156443 14 H 4.786868 4.413894 3.222834 2.162270 2.852610 15 O 5.365401 4.377950 3.252315 3.423559 4.625084 16 O 5.126201 4.303570 2.898865 2.468966 3.730602 17 S 5.185219 4.061562 2.779933 3.078451 4.464040 18 H 4.820105 4.521934 3.352105 2.178147 2.750577 19 H 4.206628 2.937033 2.136433 3.113021 4.333493 6 7 8 9 10 6 C 0.000000 7 H 4.791340 0.000000 8 H 2.161220 4.701641 0.000000 9 H 3.402437 2.431583 2.475875 0.000000 10 C 4.302128 1.108171 4.639046 2.669600 0.000000 11 C 3.778798 4.021980 5.399411 4.725964 3.052095 12 H 2.150741 5.493602 4.300765 4.963967 4.703296 13 H 1.088263 5.856328 2.491020 4.301125 5.390285 14 H 4.150390 4.510151 5.850410 5.306431 3.699315 15 O 5.470305 2.877322 6.295028 4.748054 2.660662 16 O 4.896763 3.614985 6.191971 4.958022 2.634665 17 S 5.350448 2.416748 6.153305 4.406142 1.822864 18 H 4.094976 4.939757 5.886611 5.453007 3.894184 19 H 4.775835 1.773406 5.002998 2.985543 1.109596 11 12 13 14 15 11 C 0.000000 12 H 2.652017 0.000000 13 H 4.635233 2.477022 0.000000 14 H 1.111945 2.817546 4.908928 0.000000 15 O 3.065516 5.148287 6.452988 2.883067 0.000000 16 O 1.427112 4.047063 5.851104 2.060687 2.581482 17 S 2.669988 5.052516 6.399110 3.009111 1.464038 18 H 1.111111 2.603900 4.810219 1.813906 4.101859 19 H 3.546127 5.197290 5.840894 4.389298 3.568171 16 17 18 19 16 O 0.000000 17 S 1.687500 0.000000 18 H 1.985181 3.548845 0.000000 19 H 2.942885 2.401203 4.152043 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 -2.958302 -0.860106 0.128760 2 6 0 -1.719097 -1.443544 -0.127053 3 6 0 -0.559208 -0.652493 -0.243940 4 6 0 -0.662692 0.741124 -0.100087 5 6 0 -1.917717 1.319827 0.159972 6 6 0 -3.059491 0.528740 0.272276 7 1 0 0.770146 -2.332937 -0.046518 8 1 0 -3.846482 -1.483391 0.218904 9 1 0 -1.646528 -2.524569 -0.235089 10 6 0 0.727480 -1.342924 -0.542602 11 6 0 0.512612 1.678854 -0.171156 12 1 0 -1.999675 2.400224 0.277435 13 1 0 -4.025358 0.988155 0.473160 14 1 0 0.744555 2.090035 0.835599 15 8 0 2.225349 -0.317786 1.402804 16 8 0 1.707374 1.098132 -0.692649 17 16 0 2.201755 -0.385887 -0.059458 18 1 0 0.330818 2.516437 -0.878243 19 1 0 0.801136 -1.539404 -1.632177 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489609 0.7369101 0.6156136 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.590379917436 -1.625365364243 0.243321962463 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 -3.248621648500 -2.727902633305 -0.240095308159 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 -1.056749046684 -1.233032923434 -0.460980492368 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 -1.252305495863 1.400522157292 -0.189137855421 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 -3.623959306507 2.494111752107 0.302303327759 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 -5.781599649906 0.999174150939 0.514526804614 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 1.455364994426 -4.408611176282 -0.087907060770 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 -7.268796856131 -2.803202202999 0.413669020651 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 -3.111487362125 -4.770743218420 -0.444253486583 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.374738439825 -2.537758496449 -1.025368666960 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.968696637152 3.172575075447 -0.323437414797 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.778838116563 4.535765147641 0.524275921633 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.606824087200 1.867342469495 0.894143043622 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.407005493467 3.949592973239 1.579053354840 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 4.205300101404 -0.600528773658 2.650916096629 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 43 - 46 3.226468912264 2.075168969723 -1.308917361146 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S17 Shell 17 SPD 6 bf 47 - 55 4.160713780793 -0.729220890084 -0.112359893142 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H18 Shell 18 S 6 bf 56 - 56 0.625154954285 4.755377602082 -1.659639295593 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.513928305321 -2.909051232055 -3.084367234170 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 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 343.1235607136 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Diels Alder 2\endo\products_pm6_endo_final.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081810012E-01 A.U. after 2 cycles NFock= 1 Conv=0.87D-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 0.02675 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 0.01218 4 1PZ -0.00192 -0.01117 0.00358 -0.01930 -0.00330 5 2 C 1S 0.05639 0.33993 -0.14652 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 0.04687 -0.08878 0.12518 0.08307 -0.03689 15 1PY -0.02767 -0.06022 0.06364 -0.18454 -0.07268 16 1PZ -0.00421 0.00775 -0.01766 -0.03345 -0.00509 17 5 C 1S 0.04281 0.35052 -0.06840 -0.31485 -0.17528 18 1PX 0.02223 0.02263 0.05806 0.03070 -0.18253 19 1PY -0.01753 -0.12443 0.04704 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 -0.05084 0.03496 -0.03727 -0.14182 24 1PZ -0.00272 -0.02395 0.00790 0.00547 -0.00564 25 7 H 1S 0.08061 0.03206 -0.02512 0.19626 -0.03724 26 8 H 1S 0.00508 0.09405 -0.05571 -0.03071 0.16654 27 9 H 1S 0.01987 0.09968 -0.04913 0.11596 0.09272 28 10 C 1S 0.22078 0.08677 -0.01502 0.45341 -0.10455 29 1PX 0.04335 -0.08734 -0.00321 -0.09112 0.03330 30 1PY 0.07363 0.02217 0.02647 0.01804 -0.02466 31 1PZ 0.04478 -0.00093 -0.02279 0.00229 -0.01043 32 11 C 1S 0.15987 0.14882 0.36716 -0.17336 -0.25601 33 1PX 0.05354 -0.05724 0.13867 0.00998 0.20527 34 1PY -0.07907 -0.04144 -0.08331 -0.02403 -0.00153 35 1PZ -0.00716 -0.00310 -0.06332 -0.00163 -0.04575 36 12 H 1S 0.01293 0.10546 -0.00930 -0.13634 -0.09347 37 13 H 1S 0.00438 0.09410 -0.04932 -0.11146 0.08984 38 14 H 1S 0.06375 0.05316 0.13148 -0.08095 -0.11097 39 15 O 1S 0.47688 -0.21005 -0.35818 -0.24806 -0.06448 40 1PX -0.03154 -0.00182 -0.00813 -0.01972 0.00556 41 1PY -0.00286 0.00502 0.03233 -0.01370 0.02037 42 1PZ -0.27572 0.09663 0.13304 0.05800 0.00455 43 16 O 1S 0.31767 0.03095 0.63193 -0.07068 0.41989 44 1PX -0.04864 -0.05266 -0.17323 0.04220 0.06524 45 1PY -0.10230 0.02504 0.02526 -0.06977 -0.07048 46 1PZ 0.11100 -0.00211 0.09472 -0.03231 0.02652 47 17 S 1S 0.57487 -0.13890 -0.09925 0.05087 0.06378 48 1PX -0.13583 -0.02081 -0.06350 -0.10849 0.00647 49 1PY 0.07385 -0.00687 0.12788 -0.07549 0.11851 50 1PZ 0.20559 -0.10459 -0.20841 -0.14421 -0.06389 51 1D 0 0.05185 -0.02763 -0.05176 -0.03489 -0.00939 52 1D+1 0.01471 -0.00182 0.00188 0.00671 0.00254 53 1D-1 -0.00289 0.00008 -0.01012 -0.00021 -0.01586 54 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 55 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 56 18 H 1S 0.04355 0.05945 0.13822 -0.08629 -0.11706 57 19 H 1S 0.07418 0.03833 0.00240 0.19831 -0.03804 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 0.27755 0.24143 -0.07822 0.20996 2 1PX 0.10784 -0.12862 -0.00813 0.17035 -0.08509 3 1PY -0.17456 0.04804 -0.11570 -0.22940 -0.11941 4 1PZ -0.03359 0.02523 -0.00837 -0.04838 -0.00199 5 2 C 1S 0.35181 -0.09060 -0.01114 0.33025 -0.15383 6 1PX -0.04390 -0.14615 -0.23183 -0.05534 -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 0.09535 -0.20256 -0.15152 -0.24705 -0.13560 10 1PX -0.15681 0.17944 -0.01738 -0.10863 0.12457 11 1PY -0.02398 -0.10225 0.20926 -0.26023 0.11072 12 1PZ 0.02589 -0.03970 0.03569 -0.00277 -0.04631 13 4 C 1S 0.03942 -0.16115 0.23355 -0.15098 0.17310 14 1PX 0.12418 0.18619 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 -0.14328 -0.11099 0.32576 0.10953 18 1PX 0.13418 -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 -0.30405 0.20384 -0.20000 -0.18958 -0.19935 22 1PX -0.04539 -0.12799 -0.01357 0.14635 0.07434 23 1PY -0.14217 -0.12150 -0.18577 0.18239 -0.14813 24 1PZ -0.00553 0.00973 -0.01328 -0.00666 -0.03113 25 7 H 1S -0.10376 0.16850 -0.11298 0.09991 0.15518 26 8 H 1S 0.07435 0.17063 0.14995 -0.04159 0.18233 27 9 H 1S 0.15437 -0.00732 -0.02919 0.25347 -0.07620 28 10 C 1S -0.26770 0.31418 -0.13782 0.06765 0.23355 29 1PX -0.10373 0.08410 0.19905 0.10285 0.03271 30 1PY -0.01929 -0.06455 0.11169 -0.13229 -0.14150 31 1PZ 0.02039 -0.02000 0.01178 -0.01810 -0.11055 32 11 C 1S 0.26708 0.36173 0.00264 0.05394 -0.19461 33 1PX 0.02460 -0.00779 -0.20653 -0.02025 -0.03711 34 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 35 1PZ -0.01281 0.00916 0.09366 0.02363 -0.12235 36 12 H 1S -0.13635 -0.03103 -0.07235 0.25041 0.03917 37 13 H 1S -0.14873 0.12883 -0.12968 -0.11676 -0.17512 38 14 H 1S 0.11726 0.17865 0.01138 0.06189 -0.18265 39 15 O 1S 0.29075 -0.06052 -0.34088 -0.09744 0.30247 40 1PX 0.02055 -0.02327 -0.01835 0.00439 0.00856 41 1PY 0.00573 -0.03949 0.01432 -0.01011 -0.03443 42 1PZ -0.00463 0.00244 -0.09487 -0.03717 0.17969 43 16 O 1S -0.05572 -0.26186 -0.17245 0.02043 0.22709 44 1PX -0.13402 -0.17673 0.12975 0.05777 0.00483 45 1PY 0.18874 0.14534 -0.27954 -0.01298 0.07393 46 1PZ 0.02177 0.01943 0.03768 0.00464 -0.16501 47 17 S 1S -0.23119 0.01717 0.36665 0.12662 -0.27000 48 1PX 0.10946 -0.07918 -0.05871 0.00423 -0.01589 49 1PY 0.01026 -0.18419 0.05591 -0.02318 -0.07843 50 1PZ 0.17816 -0.00168 -0.13376 -0.03988 -0.01459 51 1D 0 0.03622 -0.00863 -0.02629 -0.00559 0.00675 52 1D+1 -0.01156 0.00260 0.00681 0.00199 0.00783 53 1D-1 0.01088 0.02524 -0.01425 -0.00083 -0.00016 54 1D+2 0.00787 0.02103 -0.01237 -0.00873 0.00272 55 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01476 56 18 H 1S 0.12787 0.19484 -0.03883 0.07557 -0.08692 57 19 H 1S -0.13197 0.16029 -0.07217 0.05891 0.19157 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 0.07373 -0.14176 -0.09295 2 1PX 0.24331 0.02479 0.11991 0.30296 -0.07631 3 1PY 0.12545 0.26013 -0.12060 0.07685 0.06909 4 1PZ -0.02820 0.02186 0.00208 -0.06590 0.08582 5 2 C 1S -0.03038 -0.06286 -0.06208 0.15457 0.05207 6 1PX -0.06105 0.15240 -0.19293 -0.13836 0.11554 7 1PY 0.23951 0.17702 0.07155 -0.09983 -0.23130 8 1PZ 0.03573 -0.01009 0.08632 -0.03141 0.07382 9 3 C 1S -0.07657 -0.01900 0.00050 -0.19548 -0.12551 10 1PX -0.18178 -0.12658 0.15689 -0.07470 -0.06222 11 1PY 0.09913 -0.17461 0.06686 0.10950 -0.01085 12 1PZ 0.04978 -0.00044 0.07455 -0.06774 0.22041 13 4 C 1S -0.06729 -0.03193 -0.10511 0.08037 0.18427 14 1PX -0.19628 -0.14083 0.04783 0.17800 -0.01986 15 1PY -0.12915 0.14324 -0.14403 0.05272 0.08495 16 1PZ -0.01040 0.09718 0.15893 -0.07093 0.18054 17 5 C 1S -0.01017 -0.07896 0.10516 -0.12610 -0.06164 18 1PX -0.00889 0.17091 -0.15508 -0.14204 0.17785 19 1PY -0.24563 -0.15296 0.00208 -0.21846 -0.17682 20 1PZ -0.03415 -0.01512 0.11389 -0.02157 0.04557 21 6 C 1S -0.05376 0.01525 -0.08218 0.14437 0.08692 22 1PX 0.27343 0.05004 0.25907 0.05886 -0.13631 23 1PY -0.09298 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0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85236 37 13 H 1S 0.00000 0.85082 38 14 H 1S 0.00000 0.00000 0.85289 39 15 O 1S 0.00000 0.00000 0.00000 1.88527 40 1PX 0.00000 0.00000 0.00000 0.00000 1.77376 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.70570 42 1PZ 0.00000 1.32687 43 16 O 1S 0.00000 0.00000 1.86818 44 1PX 0.00000 0.00000 0.00000 1.47907 45 1PY 0.00000 0.00000 0.00000 0.00000 1.52062 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.70435 47 17 S 1S 0.00000 1.83092 48 1PX 0.00000 0.00000 1.04360 49 1PY 0.00000 0.00000 0.00000 0.76800 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.78725 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.08237 52 1D+1 0.00000 0.10890 53 1D-1 0.00000 0.00000 0.10134 54 1D+2 0.00000 0.00000 0.00000 0.02243 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.03931 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84476 57 19 H 1S 0.00000 0.80515 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 0.80709 26 8 H 1S 0.85441 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11261 30 1PY 1.16915 31 1PZ 1.19152 32 11 C 1S 1.09745 33 1PX 0.82956 34 1PY 0.99120 35 1PZ 1.10127 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85289 39 15 O 1S 1.88527 40 1PX 1.77376 41 1PY 1.70570 42 1PZ 1.32687 43 16 O 1S 1.86818 44 1PX 1.47907 45 1PY 1.52062 46 1PZ 1.70435 47 17 S 1S 1.83092 48 1PX 1.04360 49 1PY 0.76800 50 1PZ 0.78725 51 1D 0 0.08237 52 1D+1 0.10890 53 1D-1 0.10134 54 1D+2 0.02243 55 1D-2 0.03931 56 18 H 1S 0.84476 57 19 H 1S 0.80515 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 4.201294 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 4.142167 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.807095 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606979 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019481 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852889 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.691597 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572227 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784116 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844764 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.805153 Mulliken charges: 1 1 C -0.119033 2 C -0.201294 3 C 0.103073 4 C -0.092751 5 C -0.142167 6 C -0.158013 7 H 0.192905 8 H 0.145595 9 H 0.152065 10 C -0.606979 11 C -0.019481 12 H 0.147644 13 H 0.149182 14 H 0.147111 15 O -0.691597 16 O -0.572227 17 S 1.215884 18 H 0.155236 19 H 0.194847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049228 3 C 0.103073 4 C -0.092751 5 C 0.005477 6 C -0.008831 10 C -0.219227 11 C 0.282866 15 O -0.691597 16 O -0.572227 17 S 1.215884 APT charges: 1 1 C -0.133486 2 C -0.242762 3 C 0.192382 4 C -0.109764 5 C -0.124426 6 C -0.241837 7 H 0.217878 8 H 0.180702 9 H 0.178507 10 C -0.813892 11 C 0.083818 12 H 0.170479 13 H 0.188373 14 H 0.113398 15 O -0.775179 16 O -0.781051 17 S 1.564304 18 H 0.131765 19 H 0.200806 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047216 2 C -0.064255 3 C 0.192382 4 C -0.109764 5 C 0.046053 6 C -0.053463 10 C -0.395208 11 C 0.328980 15 O -0.775179 16 O -0.781051 17 S 1.564304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4425 Y= -0.9275 Z= -2.6641 Tot= 3.1683 N-N= 3.431235607136D+02 E-N=-6.145781321773D+02 KE=-3.440770905438D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164585 -0.938735 2 O -1.103578 -1.089002 3 O -1.065812 -0.917315 4 O -1.003197 -0.996264 5 O -0.980780 -0.942758 6 O -0.920396 -0.884437 7 O -0.861071 -0.837724 8 O -0.810157 -0.726946 9 O -0.785169 -0.775380 10 O -0.706047 -0.673639 11 O -0.649436 -0.581850 12 O -0.616402 -0.549610 13 O -0.590191 -0.545392 14 O -0.587718 -0.554722 15 O -0.572346 -0.572009 16 O -0.545467 -0.494897 17 O -0.535346 -0.463342 18 O -0.526527 -0.505353 19 O -0.515158 -0.451701 20 O -0.487796 -0.437057 21 O -0.474578 -0.430444 22 O -0.468024 -0.415082 23 O -0.450906 -0.407459 24 O -0.445708 -0.378488 25 O -0.409661 -0.292052 26 O -0.396659 -0.290022 27 O -0.359013 -0.392935 28 O -0.348011 -0.387058 29 O -0.328907 -0.272179 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 -0.127088 35 V 0.090081 -0.244026 36 V 0.111623 -0.130465 37 V 0.123307 -0.211515 38 V 0.137213 -0.203393 39 V 0.161653 -0.226205 40 V 0.170560 -0.208456 41 V 0.174441 -0.172411 42 V 0.178261 -0.223522 43 V 0.180069 -0.225854 44 V 0.185533 -0.201706 45 V 0.192954 -0.249392 46 V 0.200424 -0.249353 47 V 0.202210 -0.236713 48 V 0.206749 -0.196382 49 V 0.209258 -0.238105 50 V 0.210839 -0.180774 51 V 0.216917 -0.144849 52 V 0.220325 -0.229986 53 V 0.222541 -0.228576 54 V 0.226302 -0.190802 55 V 0.228710 -0.123000 56 V 0.233950 -0.106311 57 V 0.266725 -0.032246 Total kinetic energy from orbitals=-3.440770905438D+01 Exact polarizability: 119.843 0.606 102.519 -1.171 0.691 50.095 Approx polarizability: 87.923 -0.831 93.836 -2.988 0.627 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 --- -0.6899 -0.1408 -0.0937 0.7375 0.9218 2.7172 Low frequencies --- 28.0283 97.2995 141.4359 Diagonal vibrational polarizability: 183.5242841 48.6321953 58.5540532 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 -- 28.0275 97.2994 141.4359 Red. masses -- 4.1177 5.3535 2.9743 Frc consts -- 0.0019 0.0299 0.0351 IR Inten -- 5.7002 9.0372 11.4370 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 0.01 -0.05 -0.43 0.02 0.02 -0.16 0.03 -0.06 -0.25 8 1 0.09 -0.04 0.22 0.05 -0.05 0.29 0.05 -0.01 0.14 9 1 0.06 -0.01 0.02 0.09 -0.02 0.41 0.05 -0.03 0.20 10 6 0.02 0.06 -0.21 -0.01 0.07 -0.06 0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 -0.06 0.05 0.01 0.08 -0.05 0.22 12 1 0.03 -0.01 0.03 -0.14 0.05 -0.42 0.01 0.02 -0.18 13 1 0.07 -0.04 0.22 -0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 15 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 16 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 17 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 18 1 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 19 1 0.07 0.31 -0.25 -0.07 0.17 -0.08 -0.04 0.16 -0.14 4 5 6 A A A Frequencies -- 225.5549 254.8549 294.4461 Red. masses -- 3.1007 3.3826 7.3298 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3684 3.3204 19.5479 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 0.07 -0.05 -0.22 0.05 0.09 0.61 0.06 -0.11 -0.17 8 1 -0.05 0.03 -0.38 0.04 0.02 0.00 -0.19 0.16 -0.01 9 1 0.07 -0.03 0.28 0.02 -0.01 0.00 -0.27 -0.09 0.12 10 6 0.00 0.03 -0.04 0.02 -0.12 0.16 -0.04 -0.08 -0.08 11 6 -0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 -0.07 -0.02 12 1 0.04 -0.03 0.28 0.07 -0.01 -0.02 0.24 -0.06 0.05 13 1 -0.06 0.02 -0.38 0.07 0.01 0.03 0.07 0.19 -0.06 14 1 0.05 0.27 -0.20 -0.03 0.06 0.02 -0.29 0.16 -0.05 15 8 -0.06 -0.05 -0.02 -0.22 -0.13 -0.06 0.03 0.28 -0.09 16 8 -0.01 -0.01 -0.05 0.03 0.11 0.03 0.23 0.18 0.32 17 16 0.00 0.01 -0.02 -0.04 0.07 -0.08 -0.03 -0.03 -0.07 18 1 -0.11 -0.15 -0.27 -0.04 0.05 0.02 -0.09 -0.23 -0.21 19 1 -0.11 0.22 -0.09 -0.03 -0.61 0.26 -0.04 0.01 -0.10 7 8 9 A A A Frequencies -- 339.0010 393.0375 410.0767 Red. masses -- 5.8894 9.0082 2.4848 Frc consts -- 0.3988 0.8199 0.2462 IR Inten -- 20.3659 26.3153 12.1405 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 -0.26 0.04 0.18 -0.07 -0.24 -0.19 0.06 -0.08 -0.18 8 1 0.16 -0.24 -0.04 0.17 0.08 0.13 0.02 0.00 0.12 9 1 0.32 0.06 -0.03 0.10 -0.06 0.08 -0.09 0.04 -0.55 10 6 -0.10 0.00 0.05 -0.02 -0.20 -0.10 0.00 0.00 0.00 11 6 0.07 0.13 -0.01 -0.09 0.17 0.05 -0.01 0.02 0.00 12 1 -0.28 0.01 0.05 0.25 0.03 0.11 -0.06 0.05 -0.54 13 1 -0.08 -0.26 -0.02 0.18 0.07 -0.24 0.03 0.01 0.05 14 1 0.04 0.27 -0.07 -0.09 0.24 0.01 0.05 0.26 -0.12 15 8 -0.02 0.16 -0.08 0.22 0.02 0.04 -0.01 0.00 -0.01 16 8 0.10 -0.02 0.16 -0.25 0.01 0.01 -0.02 0.00 0.00 17 16 -0.07 -0.19 -0.06 -0.31 -0.01 0.07 -0.01 0.00 -0.01 18 1 0.20 0.02 -0.18 -0.16 0.14 0.03 -0.12 -0.14 -0.17 19 1 -0.18 -0.19 0.08 0.12 -0.14 -0.10 -0.11 0.19 -0.05 10 11 12 A A A Frequencies -- 437.0809 454.8301 568.7194 Red. masses -- 6.2500 2.7002 6.2562 Frc consts -- 0.7035 0.3291 1.1922 IR Inten -- 21.6882 1.4230 1.5908 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 0.08 -0.04 0.09 -0.07 0.10 0.16 0.06 -0.21 -0.12 8 1 0.17 0.06 0.25 0.04 -0.08 0.57 -0.09 -0.17 -0.13 9 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 -0.05 0.28 0.11 10 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 0.10 -0.21 -0.10 11 6 -0.21 -0.03 0.02 0.06 -0.01 -0.01 0.08 0.16 0.02 12 1 0.05 0.07 0.13 0.00 -0.06 0.23 -0.06 -0.26 -0.17 13 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 -0.14 0.14 0.13 14 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 15 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 16 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 17 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 18 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 19 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 0.16 -0.22 -0.09 13 14 15 A A A Frequencies -- 613.8531 639.2030 663.1242 Red. masses -- 6.2059 3.4258 5.8124 Frc consts -- 1.3778 0.8247 1.5059 IR Inten -- 36.0186 26.3947 68.1391 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 -0.12 0.12 0.07 0.05 -0.15 -0.23 -0.17 0.11 0.20 8 1 -0.28 0.02 0.01 0.00 -0.01 0.22 -0.05 0.09 -0.12 9 1 -0.02 -0.05 0.24 -0.09 0.04 -0.36 0.01 -0.12 0.34 10 6 -0.08 0.08 0.01 0.03 0.00 0.10 -0.01 0.03 -0.02 11 6 0.03 0.24 0.07 -0.06 0.12 -0.04 -0.08 0.08 0.03 12 1 0.07 -0.08 -0.04 0.10 -0.07 0.39 -0.05 0.09 -0.32 13 1 0.30 0.09 0.10 0.02 0.06 -0.20 0.04 -0.04 0.13 14 1 0.03 0.48 -0.05 -0.19 -0.14 0.10 -0.03 0.23 -0.06 15 8 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.05 16 8 -0.21 -0.17 0.10 -0.07 0.14 -0.04 -0.03 0.32 -0.17 17 16 0.13 0.02 -0.02 0.05 -0.10 0.01 0.09 -0.18 0.05 18 1 0.13 0.07 -0.18 0.00 0.32 0.19 -0.46 0.01 0.02 19 1 -0.05 0.06 0.02 -0.11 0.34 0.00 0.12 -0.21 0.04 16 17 18 A A A Frequencies -- 747.0172 792.7550 828.0728 Red. masses -- 4.9326 1.2669 4.6034 Frc consts -- 1.6218 0.4691 1.8598 IR Inten -- 22.7604 47.7771 13.0748 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 0.22 0.32 0.15 0.01 0.15 0.17 -0.02 0.04 0.07 8 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 9 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 10 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 11 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 12 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 13 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 14 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 15 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 16 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 17 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 18 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 19 1 0.31 0.39 0.14 0.03 -0.16 0.01 -0.03 -0.14 -0.02 19 20 21 A A A Frequencies -- 854.8650 873.4662 897.5148 Red. masses -- 1.9678 2.7183 1.4063 Frc consts -- 0.8473 1.2219 0.6674 IR Inten -- 41.3246 16.6374 10.1615 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 0.02 -0.33 -0.40 0.43 0.16 0.22 0.12 0.10 0.11 8 1 -0.10 0.01 -0.11 -0.16 0.07 0.06 0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 -0.07 -0.25 0.06 -0.06 0.51 10 6 0.10 -0.10 0.15 0.22 0.03 -0.11 0.02 0.02 -0.05 11 6 0.02 0.02 -0.01 0.06 0.11 0.00 -0.01 0.03 -0.06 12 1 -0.16 0.12 -0.26 -0.11 0.10 0.31 -0.09 0.05 -0.53 13 1 -0.03 -0.03 -0.32 0.03 -0.08 0.26 -0.03 0.02 -0.18 14 1 0.04 0.00 0.00 0.12 0.08 -0.01 -0.04 -0.19 0.05 15 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 16 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.02 17 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 18 1 0.05 0.04 0.01 0.16 0.12 0.01 0.11 0.19 0.12 19 1 0.38 0.47 0.02 0.22 -0.38 -0.02 -0.12 -0.18 -0.01 22 23 24 A A A Frequencies -- 943.8706 971.1854 984.4313 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8444 0.9640 0.9800 IR Inten -- 2.2870 8.7474 0.4750 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 0.15 0.04 0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 8 1 -0.04 0.01 -0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 9 1 0.08 -0.04 0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 10 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.03 0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 12 1 0.03 -0.01 0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 13 1 -0.09 0.03 -0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 14 1 0.05 0.35 -0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 15 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 19 1 -0.17 -0.10 -0.02 0.04 0.01 0.00 0.06 0.02 0.01 25 26 27 A A A Frequencies -- 1058.0372 1070.2488 1092.8933 Red. masses -- 2.3515 5.2999 1.7019 Frc consts -- 1.5510 3.5767 1.1977 IR Inten -- 96.3002 123.8180 39.5290 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 0.58 -0.05 -0.08 -0.17 -0.09 -0.13 -0.59 -0.01 0.02 8 1 0.12 -0.14 -0.03 -0.27 0.29 0.07 0.05 -0.03 0.00 9 1 -0.13 0.04 -0.10 0.38 0.00 -0.10 -0.16 -0.03 0.10 10 6 0.00 -0.01 0.06 0.06 0.00 0.03 -0.01 0.01 -0.03 11 6 -0.02 0.00 0.00 -0.06 0.08 0.02 -0.01 -0.01 0.01 12 1 -0.15 -0.01 -0.01 0.40 0.05 -0.06 -0.13 -0.04 0.03 13 1 0.07 0.09 0.00 -0.17 -0.25 0.00 0.07 0.11 0.00 14 1 0.03 -0.01 -0.01 -0.06 -0.06 0.06 -0.02 0.01 0.00 15 8 0.01 0.01 0.19 0.01 0.01 0.27 0.00 0.00 0.13 16 8 0.01 0.00 0.00 0.06 -0.05 -0.02 0.00 0.01 0.00 17 16 0.00 -0.01 -0.09 -0.01 0.00 -0.14 0.00 0.00 -0.08 18 1 0.06 0.01 -0.01 -0.08 0.04 0.03 0.07 -0.04 -0.05 19 1 -0.66 0.13 -0.05 -0.14 0.10 -0.02 0.71 -0.06 0.04 28 29 30 A A A Frequencies -- 1114.6183 1151.5145 1155.3866 Red. masses -- 5.7569 1.2213 1.3543 Frc consts -- 4.2140 0.9541 1.0652 IR Inten -- 37.0750 4.8383 4.0754 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 0.03 -0.10 -0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 8 1 -0.08 0.05 0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 9 1 0.24 -0.07 -0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 10 6 0.09 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 11 6 0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 12 1 0.07 0.01 0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 13 1 -0.07 0.07 0.02 0.08 0.15 0.00 0.16 0.52 0.02 14 1 -0.26 -0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 15 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.28 0.18 0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 17 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.61 -0.10 -0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 19 1 -0.05 -0.05 -0.01 -0.04 -0.06 0.00 0.09 0.01 0.00 31 32 33 A A A Frequencies -- 1162.5008 1204.4531 1234.9955 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0890 0.9897 1.0351 IR Inten -- 22.2281 39.4324 44.1249 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 -0.10 0.04 0.06 0.45 0.22 0.46 -0.27 0.16 0.39 8 1 0.26 -0.38 -0.08 -0.06 0.12 0.02 0.14 -0.21 -0.04 9 1 -0.27 0.03 0.05 0.27 0.04 -0.02 -0.35 -0.05 0.05 10 6 -0.03 0.02 0.00 -0.07 -0.07 -0.04 0.04 -0.04 -0.02 11 6 0.07 0.01 -0.04 -0.01 -0.01 0.00 0.02 -0.01 -0.01 12 1 0.26 0.09 -0.05 -0.05 -0.01 0.01 -0.27 -0.01 0.04 13 1 -0.24 -0.48 -0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 14 1 0.42 0.00 -0.11 0.02 0.01 -0.01 -0.04 0.08 -0.03 15 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.04 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 18 1 -0.29 0.07 0.13 -0.03 0.01 0.02 0.01 0.05 0.07 19 1 0.02 0.05 0.00 0.40 0.48 -0.09 -0.24 0.42 -0.12 34 35 36 A A A Frequencies -- 1242.7043 1245.3298 1275.7720 Red. masses -- 1.1665 1.2193 1.4382 Frc consts -- 1.0613 1.1141 1.3792 IR Inten -- 19.0989 4.0888 45.9052 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 -0.25 0.04 0.11 0.27 -0.08 -0.21 0.35 -0.03 -0.12 8 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 -0.02 0.06 0.01 9 1 0.14 0.01 -0.02 -0.02 0.00 0.00 -0.31 0.00 0.05 10 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.10 0.02 0.02 11 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 0.01 0.00 12 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 0.20 -0.01 -0.04 13 1 -0.04 -0.08 0.00 0.03 0.07 0.00 0.22 0.35 0.00 14 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 0.48 -0.03 -0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.04 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.27 0.31 0.33 0.00 0.30 0.42 0.41 -0.01 -0.14 19 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 0.24 -0.11 0.05 37 38 39 A A A Frequencies -- 1282.1396 1304.3045 1347.7608 Red. masses -- 2.0713 1.3131 4.2126 Frc consts -- 2.0061 1.3162 4.5084 IR Inten -- 32.6945 16.5610 1.8420 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 -0.09 -0.01 -0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 8 1 -0.06 0.10 0.02 -0.17 0.21 0.05 -0.32 0.16 0.07 9 1 0.60 0.10 -0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 10 6 -0.09 0.07 0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 11 6 0.14 0.07 -0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 12 1 -0.65 -0.02 0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 13 1 0.08 0.15 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 14 1 -0.06 -0.01 0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 15 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 17 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.09 0.04 0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 19 1 0.00 -0.10 0.04 0.12 -0.02 0.02 0.07 0.00 0.04 40 41 42 A A A Frequencies -- 1477.9101 1535.4719 1645.0482 Red. masses -- 4.6878 4.9086 10.4021 Frc consts -- 6.0327 6.8185 16.5854 IR Inten -- 18.4574 35.5799 0.9578 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 -0.41 0.01 7 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 -0.01 -0.04 8 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 9 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.02 -0.04 -0.01 10 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 12 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.17 0.07 0.03 13 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.03 0.14 0.01 14 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 19 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 43 44 45 A A A Frequencies -- 1647.6052 2647.8620 2663.4591 Red. masses -- 10.6801 1.0840 1.0861 Frc consts -- 17.0818 4.4779 4.5395 IR Inten -- 16.6814 51.2356 102.3076 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 -0.35 -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 0.16 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 0.62 -0.27 8 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 11 6 0.00 0.03 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 12 1 0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.01 -0.02 0.17 0.34 0.73 0.00 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 0.02 -0.01 0.09 -0.45 0.33 0.00 0.00 0.00 19 1 0.06 -0.02 0.03 0.00 0.00 -0.01 0.06 -0.16 -0.71 46 47 48 A A A Frequencies -- 2711.5611 2732.0772 2747.7527 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6093 4.7578 IR Inten -- 65.5850 102.8503 26.3468 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 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 9 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 10 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.62 0.07 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 14 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 19 1 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 0.00 0.03 49 50 51 A A A Frequencies -- 2752.4853 2757.7702 2767.2995 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0339 205.8620 130.6705 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 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 8 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 9 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.62 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 13 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 19 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.820392449.065782931.61364 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 355785.5 (Joules/Mol) 85.03477 (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) 423.64 487.75 565.49 590.01 628.86 654.40 818.26 883.20 919.67 954.09 1074.79 1140.60 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.28 1539.85 1572.43 1603.69 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 0.136619D-45 -45.864488 -105.606886 Total V=0 0.292654D+17 16.466354 37.915181 Vib (Bot) 0.181554D-59 -59.740995 -137.558725 Vib (Bot) 1 0.738801D+01 0.868527 1.999858 Vib (Bot) 2 0.211033D+01 0.324350 0.746843 Vib (Bot) 3 0.143709D+01 0.157485 0.362623 Vib (Bot) 4 0.874901D+00 -0.058041 -0.133644 Vib (Bot) 5 0.764040D+00 -0.116884 -0.269136 Vib (Bot) 6 0.647884D+00 -0.188503 -0.434043 Vib (Bot) 7 0.548087D+00 -0.261150 -0.601321 Vib (Bot) 8 0.455783D+00 -0.341241 -0.785737 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 -0.425327 -0.979352 Vib (Bot) 12 0.270960D+00 -0.567095 -1.305785 Vib (Bot) 13 0.239778D+00 -0.620190 -1.428041 Vib (V=0) 0.388908D+03 2.589847 5.963342 Vib (V=0) 1 0.790491D+01 0.897897 2.067484 Vib (V=0) 2 0.266875D+01 0.426308 0.981610 Vib (V=0) 3 0.202159D+01 0.305693 0.703885 Vib (V=0) 4 0.150770D+01 0.178314 0.410583 Vib (V=0) 5 0.141310D+01 0.150174 0.345788 Vib (V=0) 6 0.131839D+01 0.120042 0.276408 Vib (V=0) 7 0.124189D+01 0.094083 0.216634 Vib (V=0) 8 0.117656D+01 0.070615 0.162598 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 0.118079 Vib (V=0) 12 0.106870D+01 0.028856 0.066443 Vib (V=0) 13 0.105452D+01 0.023055 0.053087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879009D+06 5.943993 13.686550 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033333 -0.000042933 0.000031633 2 6 0.000069424 -0.000014769 -0.000008856 3 6 -0.000024983 0.000035320 -0.000014268 4 6 -0.000034876 -0.000047289 0.000017045 5 6 0.000058224 0.000010813 -0.000008577 6 6 -0.000016883 0.000054761 -0.000022322 7 1 -0.000010350 0.000005124 -0.000004899 8 1 0.000006362 0.000002791 -0.000005988 9 1 -0.000011805 -0.000002784 -0.000004278 10 6 0.000017452 -0.000014490 0.000026019 11 6 0.000006925 0.000040592 -0.000008839 12 1 -0.000006597 -0.000001763 0.000004298 13 1 0.000003985 -0.000006510 0.000005799 14 1 -0.000000308 -0.000014400 0.000008869 15 8 0.000003903 0.000011056 0.000038435 16 8 -0.000033880 -0.000054965 -0.000020027 17 16 0.000001795 0.000049615 -0.000028933 18 1 0.000000244 -0.000016638 0.000001933 19 1 0.000004702 0.000006469 -0.000007045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069424 RMS 0.000025113 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057527 RMS 0.000012061 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 0.52487 0.53149 0.53979 Eigenvalues --- 0.68857 Angle between quadratic step and forces= 71.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072722 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000033 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 -0.00018 -0.00018 2.63290 R2 2.64543 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 2.81655 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 2.09414 0.00000 0.00000 -0.00005 -0.00005 2.09409 R14 3.44471 0.00002 0.00000 0.00019 0.00019 3.44490 R15 2.09683 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R16 2.10127 -0.00001 0.00000 -0.00004 -0.00004 2.10124 R17 2.69685 0.00000 0.00000 0.00005 0.00005 2.69690 R18 2.09970 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R19 2.76663 -0.00004 0.00000 -0.00009 -0.00009 2.76654 R20 3.18891 -0.00006 0.00000 -0.00043 -0.00043 3.18848 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 2.05699 0.00001 0.00000 0.00008 0.00008 2.05707 A9 2.14557 -0.00001 0.00000 -0.00009 -0.00009 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 -0.00016 -0.00016 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 1.93625 0.00001 0.00000 0.00019 0.00019 1.93645 A20 1.98437 0.00000 0.00000 -0.00012 -0.00012 1.98425 A21 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A22 1.89573 -0.00001 0.00000 -0.00014 -0.00014 1.89559 A23 1.85338 0.00000 0.00000 0.00014 0.00014 1.85352 A24 1.87501 0.00000 0.00000 0.00002 0.00002 1.87503 A25 1.92889 -0.00001 0.00000 -0.00014 -0.00014 1.92875 A26 2.00142 0.00000 0.00000 0.00016 0.00016 2.00157 A27 1.95186 0.00000 0.00000 -0.00003 -0.00003 1.95183 A28 1.88251 0.00000 0.00000 -0.00018 -0.00018 1.88234 A29 1.90875 0.00001 0.00000 0.00022 0.00022 1.90897 A30 1.78358 0.00000 0.00000 -0.00001 -0.00001 1.78357 A31 2.05557 0.00001 0.00000 0.00046 0.00046 2.05603 A32 1.87778 -0.00001 0.00000 -0.00010 -0.00010 1.87767 A33 1.69644 0.00000 0.00000 0.00015 0.00015 1.69659 A34 1.91621 0.00000 0.00000 0.00018 0.00018 1.91639 D1 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D2 3.13883 0.00000 0.00000 -0.00006 -0.00006 3.13877 D3 -3.13925 0.00000 0.00000 0.00001 0.00001 -3.13924 D4 -0.00066 0.00000 0.00000 -0.00004 -0.00004 -0.00070 D5 -0.00156 0.00000 0.00000 -0.00030 -0.00030 -0.00185 D6 -3.14048 0.00000 0.00000 -0.00031 -0.00031 -3.14078 D7 3.13794 0.00000 0.00000 -0.00032 -0.00032 3.13762 D8 -0.00098 0.00000 0.00000 -0.00033 -0.00033 -0.00131 D9 -0.00062 0.00001 0.00000 0.00048 0.00048 -0.00014 D10 -3.12273 0.00001 0.00000 0.00078 0.00078 -3.12195 D11 -3.13921 0.00001 0.00000 0.00054 0.00054 -3.13867 D12 0.02187 0.00001 0.00000 0.00083 0.00083 0.02270 D13 0.00229 -0.00001 0.00000 -0.00065 -0.00065 0.00164 D14 3.11413 -0.00001 0.00000 -0.00072 -0.00072 3.11340 D15 3.12336 -0.00001 0.00000 -0.00096 -0.00096 3.12240 D16 -0.04799 -0.00001 0.00000 -0.00103 -0.00103 -0.04902 D17 -0.61578 -0.00001 0.00000 0.00081 0.00081 -0.61497 D18 -2.75847 0.00000 0.00000 0.00093 0.00093 -2.75754 D19 1.42575 0.00000 0.00000 0.00104 0.00104 1.42680 D20 2.54608 0.00000 0.00000 0.00111 0.00111 2.54719 D21 0.40338 0.00000 0.00000 0.00124 0.00124 0.40462 D22 -1.69557 0.00000 0.00000 0.00135 0.00135 -1.69423 D23 -0.00366 0.00000 0.00000 0.00036 0.00036 -0.00330 D24 3.13572 0.00000 0.00000 0.00033 0.00033 3.13606 D25 -3.11756 0.00000 0.00000 0.00042 0.00042 -3.11714 D26 0.02183 0.00000 0.00000 0.00040 0.00040 0.02222 D27 -1.89686 0.00000 0.00000 -0.00015 -0.00015 -1.89702 D28 0.23522 0.00000 0.00000 -0.00038 -0.00038 0.23484 D29 2.25539 0.00000 0.00000 -0.00031 -0.00031 2.25508 D30 1.21575 0.00001 0.00000 -0.00022 -0.00022 1.21553 D31 -2.93536 0.00000 0.00000 -0.00045 -0.00045 -2.93580 D32 -0.91519 0.00000 0.00000 -0.00038 -0.00038 -0.91557 D33 0.00328 0.00000 0.00000 0.00012 0.00012 0.00340 D34 -3.14098 0.00000 0.00000 0.00013 0.00013 -3.14086 D35 -3.13610 0.00000 0.00000 0.00014 0.00014 -3.13596 D36 0.00281 0.00000 0.00000 0.00015 0.00015 0.00297 D37 1.18407 0.00000 0.00000 -0.00012 -0.00012 1.18395 D38 -0.79612 0.00000 0.00000 -0.00035 -0.00035 -0.79646 D39 -0.98073 0.00000 0.00000 -0.00018 -0.00018 -0.98091 D40 -2.96091 0.00000 0.00000 -0.00041 -0.00041 -2.96132 D41 -2.97854 0.00000 0.00000 -0.00029 -0.00029 -2.97883 D42 1.32446 0.00000 0.00000 -0.00051 -0.00051 1.32395 D43 -0.84880 0.00001 0.00000 0.00123 0.00123 -0.84757 D44 1.30826 0.00000 0.00000 0.00102 0.00102 1.30928 D45 -2.96407 0.00001 0.00000 0.00120 0.00120 -2.96288 D46 1.06540 -0.00001 0.00000 -0.00085 -0.00085 1.06454 D47 -0.88350 -0.00001 0.00000 -0.00086 -0.00086 -0.88435 Item Value Threshold Converged? 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.00001081,0.00000858,0.00001688,-0.00005476,0.00002232,0.00001035,-0.0 0000512,0.00000490,-0.00000636,-0.00000279,0.00000599,0.00001181,0.000 00278,0.00000428,-0.00001745,0.00001449,-0.00002602,-0.00000692,-0.000 04059,0.00000884,0.00000660,0.00000176,-0.00000430,-0.00000398,0.00000 651,-0.00000580,0.00000031,0.00001440,-0.00000887,-0.00000390,-0.00001 106,-0.00003844,0.00003388,0.00005496,0.00002003,-0.00000179,-0.000049 61,0.00002893,-0.00000024,0.00001664,-0.00000193,-0.00000470,-0.000006 47,0.00000704|||@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 18:21:53 2017.