Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5796. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_ 2nd_endo_pdt2_ex3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full, gfp rint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.19031 0.43253 0. C 1.28214 1.50439 -0.01975 C 0.79461 2.80509 0.50627 C -0.61175 2.7236 1.04084 C -0.7866 1.52256 1.91152 C -0.38002 0.35201 1.39333 H 0.49404 -0.53938 -0.43702 H -0.96194 3.65998 1.51086 H -1.25366 1.64847 2.88139 H -0.45735 -0.61172 1.87451 C 1.49813 3.94072 0.50748 C 2.51479 1.25964 -0.46437 H 2.50426 4.0185 0.12058 H 1.12621 4.8751 0.90071 H 3.30219 2.00095 -0.48369 H 2.83079 0.29772 -0.84441 S -1.62751 2.34396 -0.49591 O -2.99212 2.10476 -0.04698 O -0.84109 0.89565 -0.90256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5302 estimate D2E/DX2 ! ! R2 R(1,6) 1.5077 estimate D2E/DX2 ! ! R3 R(1,7) 1.1081 estimate D2E/DX2 ! ! R4 R(1,19) 1.4467 estimate D2E/DX2 ! ! R5 R(2,3) 1.4853 estimate D2E/DX2 ! ! R6 R(2,12) 1.333 estimate D2E/DX2 ! ! R7 R(3,4) 1.5067 estimate D2E/DX2 ! ! R8 R(3,11) 1.3359 estimate D2E/DX2 ! ! R9 R(4,5) 1.4937 estimate D2E/DX2 ! ! R10 R(4,8) 1.1047 estimate D2E/DX2 ! ! R11 R(4,17) 1.8808 estimate D2E/DX2 ! ! R12 R(5,6) 1.3431 estimate D2E/DX2 ! ! R13 R(5,9) 1.0838 estimate D2E/DX2 ! ! R14 R(6,10) 1.08 estimate D2E/DX2 ! ! R15 R(11,13) 1.0808 estimate D2E/DX2 ! ! R16 R(11,14) 1.0798 estimate D2E/DX2 ! ! R17 R(12,15) 1.0816 estimate D2E/DX2 ! ! R18 R(12,16) 1.0815 estimate D2E/DX2 ! ! R19 R(17,18) 1.4563 estimate D2E/DX2 ! ! R20 R(17,19) 1.6975 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.6178 estimate D2E/DX2 ! ! A2 A(2,1,7) 114.4395 estimate D2E/DX2 ! ! A3 A(2,1,19) 106.0462 estimate D2E/DX2 ! ! A4 A(6,1,7) 114.9187 estimate D2E/DX2 ! ! A5 A(6,1,19) 108.9029 estimate D2E/DX2 ! ! A6 A(7,1,19) 103.3059 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.0023 estimate D2E/DX2 ! ! A8 A(1,2,12) 122.3772 estimate D2E/DX2 ! ! A9 A(3,2,12) 125.6204 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.622 estimate D2E/DX2 ! ! A11 A(2,3,11) 124.8819 estimate D2E/DX2 ! ! A12 A(4,3,11) 122.4936 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.0727 estimate D2E/DX2 ! ! A14 A(3,4,8) 113.6404 estimate D2E/DX2 ! ! A15 A(3,4,17) 103.0099 estimate D2E/DX2 ! ! A16 A(5,4,8) 113.3558 estimate D2E/DX2 ! ! A17 A(5,4,17) 104.5214 estimate D2E/DX2 ! ! A18 A(8,4,17) 110.3363 estimate D2E/DX2 ! ! A19 A(4,5,6) 116.1312 estimate D2E/DX2 ! ! A20 A(4,5,9) 118.5976 estimate D2E/DX2 ! ! A21 A(6,5,9) 125.2356 estimate D2E/DX2 ! ! A22 A(1,6,5) 115.12 estimate D2E/DX2 ! ! A23 A(1,6,10) 119.1115 estimate D2E/DX2 ! ! A24 A(5,6,10) 125.7419 estimate D2E/DX2 ! ! A25 A(3,11,13) 123.4442 estimate D2E/DX2 ! ! A26 A(3,11,14) 123.6785 estimate D2E/DX2 ! ! A27 A(13,11,14) 112.8759 estimate D2E/DX2 ! ! A28 A(2,12,15) 123.5917 estimate D2E/DX2 ! ! A29 A(2,12,16) 123.4154 estimate D2E/DX2 ! ! A30 A(15,12,16) 112.9929 estimate D2E/DX2 ! ! A31 A(4,17,18) 106.6984 estimate D2E/DX2 ! ! A32 A(4,17,19) 96.7624 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.5813 estimate D2E/DX2 ! ! A34 A(1,19,17) 116.9991 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -53.3662 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 126.6071 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 176.7335 estimate D2E/DX2 ! ! D4 D(7,1,2,12) -3.2931 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 63.5449 estimate D2E/DX2 ! ! D6 D(19,1,2,12) -116.4817 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 52.2729 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -129.4994 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -178.0914 estimate D2E/DX2 ! ! D10 D(7,1,6,10) 0.1362 estimate D2E/DX2 ! ! D11 D(19,1,6,5) -62.7931 estimate D2E/DX2 ! ! D12 D(19,1,6,10) 115.4345 estimate D2E/DX2 ! ! D13 D(2,1,19,17) -62.9449 estimate D2E/DX2 ! ! D14 D(6,1,19,17) 53.7746 estimate D2E/DX2 ! ! D15 D(7,1,19,17) 176.3644 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 5.0008 estimate D2E/DX2 ! ! D17 D(1,2,3,11) -174.4285 estimate D2E/DX2 ! ! D18 D(12,2,3,4) -174.9716 estimate D2E/DX2 ! ! D19 D(12,2,3,11) 5.5992 estimate D2E/DX2 ! ! D20 D(1,2,12,15) -179.7586 estimate D2E/DX2 ! ! D21 D(1,2,12,16) 0.2953 estimate D2E/DX2 ! ! D22 D(3,2,12,15) 0.211 estimate D2E/DX2 ! ! D23 D(3,2,12,16) -179.735 estimate D2E/DX2 ! ! D24 D(2,3,4,5) 46.0702 estimate D2E/DX2 ! ! D25 D(2,3,4,8) 175.3004 estimate D2E/DX2 ! ! D26 D(2,3,4,17) -65.3263 estimate D2E/DX2 ! ! D27 D(11,3,4,5) -134.4849 estimate D2E/DX2 ! ! D28 D(11,3,4,8) -5.2547 estimate D2E/DX2 ! ! D29 D(11,3,4,17) 114.1186 estimate D2E/DX2 ! ! D30 D(2,3,11,13) -0.0921 estimate D2E/DX2 ! ! D31 D(2,3,11,14) -179.6227 estimate D2E/DX2 ! ! D32 D(4,3,11,13) -179.4675 estimate D2E/DX2 ! ! D33 D(4,3,11,14) 1.0019 estimate D2E/DX2 ! ! D34 D(3,4,5,6) -50.697 estimate D2E/DX2 ! ! D35 D(3,4,5,9) 131.3567 estimate D2E/DX2 ! ! D36 D(8,4,5,6) 179.9217 estimate D2E/DX2 ! ! D37 D(8,4,5,9) 1.9754 estimate D2E/DX2 ! ! D38 D(17,4,5,6) 59.7303 estimate D2E/DX2 ! ! D39 D(17,4,5,9) -118.216 estimate D2E/DX2 ! ! D40 D(3,4,17,18) 174.0158 estimate D2E/DX2 ! ! D41 D(3,4,17,19) 59.0374 estimate D2E/DX2 ! ! D42 D(5,4,17,18) 57.845 estimate D2E/DX2 ! ! D43 D(5,4,17,19) -57.1334 estimate D2E/DX2 ! ! D44 D(8,4,17,18) -64.3461 estimate D2E/DX2 ! ! D45 D(8,4,17,19) -179.3245 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -0.1897 estimate D2E/DX2 ! ! D47 D(4,5,6,10) -178.2819 estimate D2E/DX2 ! ! D48 D(9,5,6,1) 177.6025 estimate D2E/DX2 ! ! D49 D(9,5,6,10) -0.4896 estimate D2E/DX2 ! ! D50 D(4,17,19,1) 2.9727 estimate D2E/DX2 ! ! D51 D(18,17,19,1) -108.0086 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190311 0.432526 0.000000 2 6 0 1.282141 1.504393 -0.019749 3 6 0 0.794609 2.805094 0.506270 4 6 0 -0.611749 2.723605 1.040842 5 6 0 -0.786599 1.522563 1.911518 6 6 0 -0.380017 0.352015 1.393326 7 1 0 0.494042 -0.539378 -0.437022 8 1 0 -0.961943 3.659985 1.510863 9 1 0 -1.253660 1.648468 2.881388 10 1 0 -0.457355 -0.611716 1.874514 11 6 0 1.498131 3.940720 0.507477 12 6 0 2.514791 1.259638 -0.464369 13 1 0 2.504257 4.018500 0.120576 14 1 0 1.126208 4.875104 0.900711 15 1 0 3.302194 2.000955 -0.483694 16 1 0 2.830788 0.297724 -0.844410 17 16 0 -1.627515 2.343961 -0.495905 18 8 0 -2.992118 2.104763 -0.046975 19 8 0 -0.841086 0.895649 -0.902561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530157 0.000000 3 C 2.500113 1.485330 0.000000 4 C 2.641154 2.489609 1.506735 0.000000 5 C 2.407579 2.830160 2.473828 1.493704 0.000000 6 C 1.507685 2.467291 2.860806 2.408814 1.343136 7 H 1.108079 2.229847 3.487927 3.748855 3.377467 8 H 3.745249 3.467746 2.196707 1.104700 2.181706 9 H 3.444701 3.855858 3.342809 2.226113 1.083811 10 H 2.241365 3.330465 3.887685 3.441397 2.159842 11 C 3.778274 2.502061 1.335886 2.493480 3.610929 12 C 2.510570 1.333048 2.507908 3.766180 4.075923 13 H 4.269437 2.798927 2.131668 3.497590 4.501878 14 H 4.628572 3.497607 2.133186 2.769310 3.989999 15 H 3.518202 2.131298 2.813299 4.262087 4.762786 16 H 2.775485 2.129419 3.501038 4.614123 4.709656 17 S 2.684026 3.065566 2.661519 1.880825 2.679089 18 O 3.595336 4.316303 3.890481 2.689325 3.006487 19 O 1.446679 2.378659 2.882062 2.677841 2.883579 6 7 8 9 10 6 C 0.000000 7 H 2.215566 0.000000 8 H 3.360821 4.852710 0.000000 9 H 2.158326 4.342002 2.451456 0.000000 10 H 1.079954 2.500717 4.316744 2.599294 0.000000 11 C 4.146200 4.687382 2.671621 4.296769 5.139785 12 C 3.557348 2.705667 4.663785 5.054355 4.219715 13 H 4.835498 5.012597 3.751796 5.230781 5.769432 14 H 4.792673 5.613001 2.491821 4.471916 5.793199 15 H 4.449819 3.786976 4.991343 5.674842 5.149894 16 H 3.914036 2.515370 5.589000 5.691115 4.362512 17 S 3.015509 3.580240 2.490386 3.468369 3.965374 18 O 3.459720 4.392827 2.994526 3.435950 4.182870 19 O 2.404001 2.014596 3.671618 3.880106 3.183009 11 12 13 14 15 11 C 0.000000 12 C 3.027587 0.000000 13 H 1.080755 2.820211 0.000000 14 H 1.079830 4.106483 1.800389 0.000000 15 H 2.828383 1.081632 2.252184 3.861635 0.000000 16 H 4.107918 1.081464 3.857719 5.186853 1.803700 17 S 3.650490 4.281991 4.500630 3.992519 4.941643 18 O 4.882673 5.586994 5.822422 5.053069 6.310298 19 O 4.090550 3.403882 4.689385 4.791461 4.308587 16 17 18 19 16 H 0.000000 17 S 4.917825 0.000000 18 O 6.148783 1.456329 0.000000 19 O 3.720693 1.697483 2.611690 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 0.399866 -1.460610 -0.029314 2 6 0 1.522204 -0.432226 -0.184772 3 6 0 1.072796 0.939285 0.166222 4 6 0 -0.334992 0.968425 0.702443 5 6 0 -0.543930 -0.103719 1.721267 6 6 0 -0.171672 -1.342893 1.360866 7 1 0 0.675108 -2.489400 -0.335371 8 1 0 -0.657683 1.967632 1.045689 9 1 0 -1.006546 0.160563 2.665082 10 1 0 -0.276526 -2.233271 1.962972 11 6 0 1.808844 2.044743 0.022040 12 6 0 2.746986 -0.768021 -0.589950 13 1 0 2.816554 2.042624 -0.368535 14 1 0 1.464327 3.032614 0.289343 15 1 0 3.555471 -0.058442 -0.702984 16 1 0 3.034812 -1.779856 -0.840770 17 16 0 -1.362273 0.421583 -0.775109 18 8 0 -2.732936 0.282085 -0.303177 19 8 0 -0.618284 -1.089298 -0.987633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6587060 0.9800098 0.8654028 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.755638084556 -2.760152450995 -0.055395336564 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.876548632528 -0.816788954161 -0.349168123300 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 2.027291471389 1.774991578903 0.314113530863 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.633043288883 1.830058288756 1.327424151827 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 -1.027878303299 -0.196001266351 3.252722386861 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 -0.324413346014 -2.537699104353 2.571663620351 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 1.275768970935 -4.704284399707 -0.633758922938 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 -1.242840573129 3.718286503636 1.976066732645 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 -1.902096319981 0.303419360841 5.036274589600 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.522558105917 -4.220271198240 3.709479301508 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 C11 Shell 11 SP 6 bf 29 - 32 3.418219815981 3.864003787458 0.041649223247 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 C12 Shell 12 SP 6 bf 33 - 36 5.191050344008 -1.451349845322 -1.114844785585 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 H13 Shell 13 S 6 bf 37 - 37 5.322515003951 3.859999864956 -0.696429734444 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 2.767177409859 5.730810818345 0.546778237673 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 6.718866213689 -0.110439471809 -1.328447720983 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.734964333529 -3.363440108363 -1.588824336829 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 S17 Shell 17 SPD 6 bf 41 - 49 -2.574323285691 0.796676800133 -1.464743800645 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 O18 Shell 18 SP 6 bf 50 - 53 -5.164500229030 0.533064118442 -0.572922078398 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 O19 Shell 19 SP 6 bf 54 - 57 -1.168387873904 -2.058474415366 -1.866356089366 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1740663340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.340758673548E-01 A.U. after 20 cycles NFock= 19 Conv=0.52D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.17453 -1.11416 -1.04111 -1.01075 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78411 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56075 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47804 -0.47419 -0.45594 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40034 -0.38620 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00301 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12640 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18831 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20891 Alpha virt. eigenvalues -- 0.21121 0.21373 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17453 -1.11416 -1.04111 -1.01075 -0.99246 1 1 C 1S 0.22293 -0.32550 0.17720 -0.07364 -0.27301 2 1PX -0.05900 0.01534 -0.15951 -0.05566 -0.11696 3 1PY 0.08898 -0.07974 -0.00084 -0.02024 0.02431 4 1PZ 0.00225 0.00284 -0.10442 0.16072 -0.10323 5 2 C 1S 0.15978 -0.29603 -0.21231 -0.32786 -0.26727 6 1PX -0.07394 0.06111 -0.08492 -0.13124 -0.07525 7 1PY 0.00953 0.00177 -0.11558 0.01487 0.17244 8 1PZ 0.01981 -0.01756 -0.01638 0.07223 0.01984 9 3 C 1S 0.18087 -0.25032 -0.39906 -0.10798 0.27551 10 1PX -0.06403 0.00923 -0.05190 -0.14833 -0.02725 11 1PY -0.04654 0.06046 -0.05860 0.01467 0.18062 12 1PZ 0.00804 0.00034 0.00249 0.08048 0.01067 13 4 C 1S 0.28253 -0.14370 -0.20910 0.25279 0.20335 14 1PX -0.01867 -0.09708 -0.08638 -0.03569 0.06491 15 1PY -0.08848 0.05446 -0.02952 -0.08264 0.06794 16 1PZ -0.04777 -0.01792 0.00581 0.09691 -0.06344 17 5 C 1S 0.21951 -0.17934 -0.07509 0.44035 -0.10295 18 1PX 0.02142 -0.05272 -0.02061 0.02707 -0.01954 19 1PY -0.00607 0.03977 -0.05353 -0.04937 0.12517 20 1PZ -0.09982 0.05846 0.01509 -0.05465 -0.00960 21 6 C 1S 0.19162 -0.22655 0.03593 0.32418 -0.27282 22 1PX -0.00323 -0.02584 -0.00741 -0.05073 -0.03430 23 1PY 0.08036 -0.06057 -0.03610 0.13635 -0.00584 24 1PZ -0.06053 0.06892 -0.05414 0.05780 0.03310 25 7 H 1S 0.05735 -0.10944 0.07013 -0.05402 -0.13484 26 8 H 1S 0.08841 -0.03339 -0.09819 0.09626 0.10331 27 9 H 1S 0.05914 -0.04582 -0.03111 0.16724 -0.03248 28 10 H 1S 0.04642 -0.06480 0.01656 0.11269 -0.11268 29 11 C 1S 0.05302 -0.11003 -0.32745 -0.14896 0.31576 30 1PX -0.02904 0.03232 0.06587 -0.01095 -0.08161 31 1PY -0.03302 0.05958 0.10808 0.05635 -0.05359 32 1PZ 0.00513 -0.00532 -0.01399 0.01629 0.01852 33 12 C 1S 0.04126 -0.13457 -0.18071 -0.36236 -0.29978 34 1PX -0.03466 0.07524 0.04943 0.09949 0.09006 35 1PY 0.00759 -0.01712 -0.05174 -0.03613 0.02254 36 1PZ 0.01043 -0.02417 -0.02793 -0.02629 -0.02986 37 13 H 1S 0.01411 -0.03953 -0.12412 -0.08160 0.10205 38 14 H 1S 0.01862 -0.03351 -0.11870 -0.04004 0.13767 39 15 H 1S 0.01174 -0.04415 -0.08533 -0.14477 -0.09334 40 16 H 1S 0.01312 -0.04644 -0.05148 -0.13627 -0.13459 41 17 S 1S 0.52271 0.27373 0.01970 -0.04631 0.11125 42 1PX -0.08546 -0.28453 0.07522 0.04459 0.16271 43 1PY -0.10371 -0.00017 -0.14312 0.07029 -0.05981 44 1PZ 0.16761 0.05541 -0.05258 0.05977 -0.00710 45 1D 0 -0.02359 -0.02221 -0.00832 0.01760 -0.00130 46 1D+1 -0.01689 -0.03839 -0.00011 0.01602 0.01562 47 1D-1 0.00404 0.00100 -0.00155 0.00088 0.01184 48 1D+2 0.03965 0.04600 -0.02114 -0.00605 -0.02577 49 1D-2 -0.00432 0.01070 -0.02131 0.00778 -0.01261 50 18 O 1S 0.39393 0.49923 -0.10660 -0.10982 -0.21204 51 1PX 0.22907 0.20617 -0.02698 -0.02836 -0.02804 52 1PY 0.00817 0.02399 -0.02747 0.00738 -0.01475 53 1PZ -0.05213 -0.07474 0.00417 0.02893 0.01700 54 19 O 1S 0.30187 -0.20420 0.59746 -0.29145 0.33785 55 1PX 0.00530 -0.12789 0.06176 -0.04109 -0.06260 56 1PY 0.10310 0.02655 0.02427 -0.01403 0.10104 57 1PZ 0.11443 -0.09103 0.11139 -0.01316 -0.01642 6 7 8 9 10 O O O O O Eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78411 -0.71294 1 1 C 1S 0.29184 -0.28968 -0.08484 -0.18814 -0.09930 2 1PX -0.07920 -0.10294 0.06633 0.00884 -0.18886 3 1PY -0.08096 -0.01530 0.10628 0.16618 -0.10778 4 1PZ 0.05522 0.04110 0.21712 -0.09363 0.13593 5 2 C 1S -0.12494 -0.10424 0.14072 0.22495 -0.20157 6 1PX -0.15439 0.24781 -0.07962 -0.08618 0.09535 7 1PY 0.01096 0.03765 0.13275 0.22527 0.14054 8 1PZ 0.05699 -0.05538 0.06822 0.05575 0.02511 9 3 C 1S 0.11716 -0.10237 0.10608 0.23385 0.22382 10 1PX 0.14928 0.18709 0.07976 0.05421 -0.16057 11 1PY 0.16491 0.12522 -0.14807 -0.24076 0.06199 12 1PZ -0.02457 -0.02618 -0.08981 -0.00808 0.06818 13 4 C 1S -0.27784 -0.22138 -0.27668 -0.11053 0.12861 14 1PX 0.08635 -0.05785 0.04319 0.16657 0.20560 15 1PY 0.04242 -0.05714 -0.09969 -0.10231 0.13843 16 1PZ -0.00638 0.11464 -0.21210 0.11038 -0.12437 17 5 C 1S -0.10846 0.32094 -0.17596 0.16473 -0.22823 18 1PX 0.03163 -0.02437 0.05210 0.03054 0.09256 19 1PY -0.16084 -0.17197 -0.23568 -0.00104 -0.12161 20 1PZ 0.03264 0.10169 -0.02545 0.06500 -0.08549 21 6 C 1S 0.24802 0.24491 0.21664 -0.10294 0.25125 22 1PX 0.04001 -0.11841 0.02823 -0.04040 0.01313 23 1PY -0.09127 0.10388 -0.04535 0.15793 -0.19301 24 1PZ -0.07245 0.19134 0.01543 0.10692 0.01086 25 7 H 1S 0.14674 -0.13528 -0.11754 -0.16166 -0.03249 26 8 H 1S -0.11403 -0.09550 -0.22364 -0.11317 0.07168 27 9 H 1S -0.06109 0.17732 -0.14116 0.09959 -0.19488 28 10 H 1S 0.12994 0.13044 0.12260 -0.08679 0.21806 29 11 C 1S 0.38115 0.24157 -0.05678 -0.21292 -0.22191 30 1PX -0.01229 0.06675 0.01688 -0.02968 -0.19253 31 1PY -0.01924 0.01886 -0.07953 -0.16618 -0.16778 32 1PZ 0.00508 -0.01461 -0.02971 0.00471 0.05323 33 12 C 1S -0.31142 0.27997 -0.15348 -0.17891 0.19394 34 1PX 0.02461 0.06901 -0.06537 -0.11078 0.22050 35 1PY -0.00452 0.03297 0.06528 0.10577 -0.00354 36 1PZ -0.00521 -0.01196 0.03778 0.04715 -0.05144 37 13 H 1S 0.16385 0.15366 -0.01660 -0.12190 -0.21775 38 14 H 1S 0.16889 0.10720 -0.07689 -0.18139 -0.15680 39 15 H 1S -0.12874 0.17404 -0.07910 -0.10076 0.18507 40 16 H 1S -0.13570 0.12305 -0.12209 -0.16441 0.14046 41 17 S 1S -0.20619 -0.03207 0.33607 -0.32241 -0.12939 42 1PX -0.16859 -0.03545 0.10739 -0.10157 -0.00091 43 1PY 0.01830 -0.13369 -0.11962 -0.06576 0.01582 44 1PZ -0.04121 -0.07917 -0.07500 -0.07506 -0.00421 45 1D 0 -0.01030 -0.01021 -0.01493 -0.01354 -0.00674 46 1D+1 -0.02131 -0.01444 0.00243 -0.01785 0.00644 47 1D-1 -0.01588 -0.00025 0.00449 -0.00826 0.00345 48 1D+2 0.02618 -0.01917 -0.02393 0.01466 0.00068 49 1D-2 0.00967 -0.01598 -0.02020 -0.00435 0.00978 50 18 O 1S 0.27988 0.00289 -0.27865 0.32376 0.14261 51 1PX -0.01272 -0.00890 0.08905 -0.11531 -0.08352 52 1PY 0.00492 -0.03309 -0.03328 -0.02638 -0.00358 53 1PZ -0.02165 -0.01507 -0.04764 0.00220 0.01412 54 19 O 1S -0.01909 0.25617 -0.15528 0.18158 0.10794 55 1PX 0.11373 -0.15404 -0.20987 0.02847 -0.07192 56 1PY -0.16433 0.06408 0.29281 -0.04505 -0.08716 57 1PZ 0.08131 -0.06980 -0.04280 -0.06749 -0.00157 11 12 13 14 15 O O O O O Eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56075 1 1 C 1S 0.00121 -0.01459 -0.11651 -0.14776 0.06288 2 1PX -0.24599 0.20069 -0.13362 0.00129 0.13953 3 1PY 0.17964 0.15784 0.03240 0.26878 0.03132 4 1PZ 0.04036 0.21673 0.12641 -0.24836 -0.03859 5 2 C 1S -0.14457 0.03846 0.15613 0.07248 -0.02417 6 1PX -0.08715 -0.07221 0.19030 -0.07090 -0.32628 7 1PY 0.15185 -0.24177 0.12803 -0.10720 0.12431 8 1PZ 0.03865 0.07899 -0.00713 -0.14029 0.05209 9 3 C 1S -0.03631 -0.10332 -0.17991 -0.05335 0.01230 10 1PX 0.01652 -0.18618 0.06562 -0.20769 -0.08132 11 1PY -0.11752 0.02595 -0.18730 0.01898 -0.23685 12 1PZ -0.02520 0.15307 -0.04296 -0.07818 -0.08045 13 4 C 1S -0.04726 0.08013 0.19700 -0.00158 0.02573 14 1PX -0.01374 0.17815 -0.24311 0.02534 0.00691 15 1PY -0.29315 -0.01643 0.11529 0.08686 0.05117 16 1PZ -0.04299 0.10259 0.05712 -0.31829 -0.06018 17 5 C 1S -0.01007 -0.06689 -0.14952 -0.06255 -0.01123 18 1PX 0.06773 0.16310 -0.00727 0.01636 -0.09720 19 1PY -0.02701 0.03022 0.05776 -0.32794 0.13629 20 1PZ -0.28443 -0.15458 -0.17361 0.02802 0.26966 21 6 C 1S -0.08102 0.02298 0.14490 0.08116 -0.01922 22 1PX -0.01581 0.14151 0.00221 -0.15282 0.05492 23 1PY 0.25273 0.07597 -0.20193 0.10399 -0.26530 24 1PZ -0.25043 -0.09413 -0.03634 0.27465 0.14062 25 7 H 1S -0.15759 -0.10552 -0.13058 -0.19591 0.04838 26 8 H 1S -0.19785 0.01931 0.22349 -0.01193 0.03186 27 9 H 1S -0.18736 -0.15981 -0.16310 -0.07777 0.21296 28 10 H 1S -0.25952 -0.06978 0.17033 0.09269 0.19111 29 11 C 1S 0.04697 0.08255 0.02608 0.03017 0.00246 30 1PX 0.16364 -0.00828 0.26601 -0.08247 0.26466 31 1PY 0.03903 0.27441 0.14164 0.23157 0.07269 32 1PZ -0.05938 0.07284 -0.08128 -0.01713 -0.13667 33 12 C 1S 0.10017 0.01936 -0.06198 0.01613 -0.00075 34 1PX 0.29859 -0.03760 -0.20734 -0.11206 0.35829 35 1PY 0.06036 -0.18360 0.28705 -0.10912 0.01781 36 1PZ -0.08128 0.02463 0.11833 -0.05630 -0.13191 37 13 H 1S 0.14135 0.01884 0.19654 -0.03296 0.21402 38 14 H 1S 0.00126 0.21349 0.03868 0.16952 -0.02913 39 15 H 1S 0.22802 -0.08502 -0.01473 -0.09330 0.21630 40 16 H 1S 0.07630 0.10417 -0.26475 0.05856 0.08184 41 17 S 1S -0.06418 -0.17381 -0.12010 0.01214 0.01958 42 1PX 0.04140 0.05321 0.04638 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0.00000 0.83498 38 14 H 1S 0.00000 0.00000 0.83813 39 15 H 1S 0.00000 0.00000 0.00000 0.84069 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84098 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.85332 42 1PX 0.00000 0.74006 43 1PY 0.00000 0.00000 0.81346 44 1PZ 0.00000 0.00000 0.00000 1.04200 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.04942 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09375 47 1D-1 0.00000 0.02414 48 1D+2 0.00000 0.00000 0.08251 49 1D-2 0.00000 0.00000 0.00000 0.11416 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88294 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.34708 52 1PY 0.00000 1.68039 53 1PZ 0.00000 0.00000 1.74871 54 19 O 1S 0.00000 0.00000 0.00000 1.87986 55 1PX 0.00000 0.00000 0.00000 0.00000 1.57593 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.54745 57 1PZ 0.00000 1.56966 Gross orbital populations: 1 1 1 C 1S 1.09976 2 1PX 0.84701 3 1PY 1.02015 4 1PZ 0.87116 5 2 C 1S 1.11204 6 1PX 0.97907 7 1PY 0.97447 8 1PZ 0.98293 9 3 C 1S 1.08865 10 1PX 0.92476 11 1PY 0.94847 12 1PZ 0.94807 13 4 C 1S 1.13462 14 1PX 1.06509 15 1PY 1.11798 16 1PZ 1.10517 17 5 C 1S 1.11020 18 1PX 0.97543 19 1PY 0.95554 20 1PZ 1.02087 21 6 C 1S 1.12563 22 1PX 1.05471 23 1PY 1.05587 24 1PZ 1.03296 25 7 H 1S 0.85079 26 8 H 1S 0.81845 27 9 H 1S 0.84567 28 10 H 1S 0.83076 29 11 C 1S 1.12113 30 1PX 1.11270 31 1PY 1.07474 32 1PZ 1.07556 33 12 C 1S 1.12109 34 1PX 1.04333 35 1PY 1.14201 36 1PZ 1.01357 37 13 H 1S 0.83498 38 14 H 1S 0.83813 39 15 H 1S 0.84069 40 16 H 1S 0.84098 41 17 S 1S 1.85332 42 1PX 0.74006 43 1PY 0.81346 44 1PZ 1.04200 45 1D 0 0.04942 46 1D+1 0.09375 47 1D-1 0.02414 48 1D+2 0.08251 49 1D-2 0.11416 50 18 O 1S 1.88294 51 1PX 1.34708 52 1PY 1.68039 53 1PZ 1.74871 54 19 O 1S 1.87986 55 1PX 1.57593 56 1PY 1.54745 57 1PZ 1.56966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.838079 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.048500 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909948 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.422856 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.062044 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269171 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850791 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818447 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845669 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830761 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384130 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.319992 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834981 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838127 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840687 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840985 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812807 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659119 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572906 Mulliken charges: 1 1 C 0.161921 2 C -0.048500 3 C 0.090052 4 C -0.422856 5 C -0.062044 6 C -0.269171 7 H 0.149209 8 H 0.181553 9 H 0.154331 10 H 0.169239 11 C -0.384130 12 C -0.319992 13 H 0.165019 14 H 0.161873 15 H 0.159313 16 H 0.159015 17 S 1.187193 18 O -0.659119 19 O -0.572906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.311130 2 C -0.048500 3 C 0.090052 4 C -0.241304 5 C 0.092287 6 C -0.099932 11 C -0.057237 12 C -0.001664 17 S 1.187193 18 O -0.659119 19 O -0.572906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6797 Y= 1.0859 Z= 0.5269 Tot= 3.8726 N-N= 3.511740663340D+02 E-N=-6.303184039248D+02 KE=-3.450138054702D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174529 -0.998871 2 O -1.114164 -0.984179 3 O -1.041108 -0.954150 4 O -1.010750 -0.992519 5 O -0.992463 -0.951959 6 O -0.904433 -0.877250 7 O -0.867466 -0.847380 8 O -0.801889 -0.734890 9 O -0.784106 -0.743139 10 O -0.712936 -0.711399 11 O -0.646226 -0.616844 12 O -0.640344 -0.558894 13 O -0.613166 -0.600640 14 O -0.600918 -0.537823 15 O -0.560755 -0.515340 16 O -0.549542 -0.450933 17 O -0.531069 -0.498977 18 O -0.525146 -0.499892 19 O -0.509946 -0.482197 20 O -0.484438 -0.402329 21 O -0.478043 -0.417314 22 O -0.474189 -0.393823 23 O -0.455945 -0.424794 24 O -0.436662 -0.417010 25 O -0.410875 -0.335298 26 O -0.400344 -0.293960 27 O -0.386196 -0.371331 28 O -0.366421 -0.359735 29 O -0.324181 -0.277819 30 V -0.011854 -0.278358 31 V -0.003015 -0.160079 32 V 0.013911 -0.209966 33 V 0.030766 -0.193802 34 V 0.046092 -0.141021 35 V 0.055481 -0.241740 36 V 0.111753 -0.212586 37 V 0.114669 -0.157904 38 V 0.126397 -0.216736 39 V 0.131041 -0.219385 40 V 0.135314 -0.214506 41 V 0.146370 -0.230089 42 V 0.184427 -0.243676 43 V 0.188305 -0.242821 44 V 0.194498 -0.178809 45 V 0.198029 -0.201182 46 V 0.202576 -0.146667 47 V 0.204927 -0.167523 48 V 0.205649 -0.227108 49 V 0.208906 -0.166613 50 V 0.211215 -0.218890 51 V 0.213726 -0.220986 52 V 0.215732 -0.260667 53 V 0.217627 -0.247156 54 V 0.226179 -0.246892 55 V 0.226772 -0.129021 56 V 0.231196 -0.117466 57 V 0.265776 -0.035470 Total kinetic energy from orbitals=-3.450138054702D+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 -0.000000923 0.000035851 -0.000050306 2 6 0.000120144 -0.000035242 -0.000029732 3 6 0.000027803 0.000005309 -0.000028606 4 6 -0.000000202 0.000017779 -0.000030369 5 6 0.000004698 0.000003325 -0.000028661 6 6 -0.000026889 0.000023964 -0.000040048 7 1 -0.000003261 0.000005796 -0.000004584 8 1 0.000002532 -0.000000113 -0.000003538 9 1 0.000000498 0.000000582 -0.000002415 10 1 -0.000004009 0.000004990 -0.000006359 11 6 0.000015514 -0.000009626 -0.000040468 12 6 -0.000065744 -0.000019720 0.000143472 13 1 -0.000006369 -0.000003230 -0.000000092 14 1 0.000003433 -0.000001353 -0.000006370 15 1 -0.000021862 -0.000018299 0.000017662 16 1 -0.000007405 0.000004349 0.000017279 17 16 -0.000237408 -0.000029456 0.000089099 18 8 0.000183997 -0.000084240 0.000051011 19 8 0.000015453 0.000099337 -0.000046975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237408 RMS 0.000055736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148202 RMS 0.000049411 Search for a local minimum. Step number 1 out of a maximum of 114 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 --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04922 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14137 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28035 0.28970 0.29901 Eigenvalues --- 0.31070 0.32000 0.32804 0.33168 0.34151 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51707 0.58137 0.58791 Eigenvalues --- 0.93168 RFO step: Lambda=-1.05414373D-05 EMin= 8.47253096D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00587065 RMS(Int)= 0.00001339 Iteration 2 RMS(Cart)= 0.00001959 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89158 -0.00003 0.00000 -0.00045 -0.00045 2.89113 R2 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R3 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R4 2.73383 0.00002 0.00000 0.00012 0.00012 2.73395 R5 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80666 R6 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R7 2.84732 0.00006 0.00000 0.00034 0.00034 2.84766 R8 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R9 2.82269 -0.00005 0.00000 -0.00003 -0.00004 2.82266 R10 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08757 R11 3.55424 -0.00006 0.00000 -0.00045 -0.00045 3.55379 R12 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R13 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R14 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R15 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R16 2.04058 0.00000 0.00000 -0.00001 -0.00001 2.04057 R17 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R18 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R19 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75191 R20 3.20778 -0.00004 0.00000 -0.00014 -0.00014 3.20764 A1 1.89574 -0.00005 0.00000 -0.00106 -0.00106 1.89468 A2 1.99735 -0.00001 0.00000 -0.00011 -0.00010 1.99724 A3 1.85086 0.00012 0.00000 0.00086 0.00085 1.85171 A4 2.00571 0.00001 0.00000 0.00018 0.00018 2.00589 A5 1.90071 -0.00006 0.00000 0.00016 0.00016 1.90087 A6 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A7 1.95481 0.00002 0.00000 -0.00035 -0.00036 1.95445 A8 2.13589 -0.00004 0.00000 0.00007 0.00007 2.13596 A9 2.19249 0.00002 0.00000 0.00028 0.00028 2.19278 A10 1.96563 -0.00003 0.00000 0.00001 0.00000 1.96562 A11 2.17960 -0.00004 0.00000 -0.00021 -0.00020 2.17940 A12 2.13792 0.00007 0.00000 0.00022 0.00023 2.13814 A13 1.93858 -0.00002 0.00000 0.00029 0.00029 1.93887 A14 1.98340 0.00001 0.00000 0.00005 0.00006 1.98345 A15 1.79786 0.00010 0.00000 0.00121 0.00121 1.79907 A16 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A17 1.82424 -0.00010 0.00000 -0.00162 -0.00162 1.82262 A18 1.92573 0.00000 0.00000 -0.00011 -0.00011 1.92562 A19 2.02687 0.00001 0.00000 -0.00009 -0.00010 2.02677 A20 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A21 2.18577 0.00000 0.00000 0.00001 0.00002 2.18579 A22 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A23 2.07889 -0.00001 0.00000 0.00003 0.00003 2.07891 A24 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A25 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15446 A26 2.15860 0.00001 0.00000 0.00005 0.00005 2.15864 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A28 2.15708 -0.00001 0.00000 -0.00004 -0.00004 2.15705 A29 2.15401 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A30 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A31 1.86224 -0.00009 0.00000 -0.00073 -0.00073 1.86151 A32 1.68882 0.00004 0.00000 -0.00031 -0.00032 1.68850 A33 1.94746 -0.00002 0.00000 -0.00110 -0.00110 1.94636 A34 2.04202 -0.00004 0.00000 0.00016 0.00014 2.04216 D1 -0.93142 -0.00006 0.00000 -0.00544 -0.00544 -0.93686 D2 2.20971 -0.00006 0.00000 -0.00759 -0.00759 2.20212 D3 3.08458 -0.00002 0.00000 -0.00468 -0.00468 3.07990 D4 -0.05748 -0.00003 0.00000 -0.00683 -0.00683 -0.06431 D5 1.10907 -0.00010 0.00000 -0.00533 -0.00534 1.10373 D6 -2.03299 -0.00010 0.00000 -0.00748 -0.00749 -2.04048 D7 0.91233 0.00002 0.00000 -0.00117 -0.00117 0.91116 D8 -2.26019 0.00004 0.00000 0.00110 0.00110 -2.25909 D9 -3.10828 -0.00003 0.00000 -0.00210 -0.00210 -3.11038 D10 0.00238 -0.00001 0.00000 0.00017 0.00017 0.00255 D11 -1.09595 -0.00006 0.00000 -0.00170 -0.00170 -1.09764 D12 2.01471 -0.00004 0.00000 0.00057 0.00058 2.01529 D13 -1.09860 0.00000 0.00000 -0.00519 -0.00519 -1.10379 D14 0.93854 -0.00003 0.00000 -0.00590 -0.00590 0.93264 D15 3.07814 -0.00005 0.00000 -0.00553 -0.00552 3.07262 D16 0.08728 0.00007 0.00000 0.00779 0.00779 0.09507 D17 -3.04435 0.00005 0.00000 0.00532 0.00532 -3.03903 D18 -3.05383 0.00008 0.00000 0.01002 0.01002 -3.04381 D19 0.09772 0.00006 0.00000 0.00755 0.00755 0.10528 D20 -3.13738 0.00002 0.00000 0.00166 0.00166 -3.13572 D21 0.00515 -0.00001 0.00000 0.00086 0.00086 0.00602 D22 0.00368 0.00001 0.00000 -0.00079 -0.00079 0.00289 D23 -3.13697 -0.00001 0.00000 -0.00159 -0.00159 -3.13856 D24 0.80408 -0.00003 0.00000 -0.00497 -0.00497 0.79911 D25 3.05957 -0.00004 0.00000 -0.00449 -0.00449 3.05508 D26 -1.14016 0.00003 0.00000 -0.00383 -0.00383 -1.14399 D27 -2.34721 -0.00002 0.00000 -0.00257 -0.00257 -2.34978 D28 -0.09171 -0.00002 0.00000 -0.00209 -0.00209 -0.09381 D29 1.99175 0.00005 0.00000 -0.00144 -0.00144 1.99031 D30 -0.00161 0.00001 0.00000 0.00140 0.00140 -0.00021 D31 -3.13501 0.00001 0.00000 0.00123 0.00123 -3.13378 D32 -3.13230 -0.00001 0.00000 -0.00130 -0.00130 -3.13360 D33 0.01749 -0.00001 0.00000 -0.00147 -0.00147 0.01602 D34 -0.88483 -0.00003 0.00000 -0.00163 -0.00162 -0.88645 D35 2.29261 -0.00002 0.00000 0.00073 0.00073 2.29334 D36 3.14023 -0.00003 0.00000 -0.00206 -0.00206 3.13816 D37 0.03448 -0.00002 0.00000 0.00029 0.00029 0.03477 D38 1.04249 0.00003 0.00000 -0.00094 -0.00094 1.04155 D39 -2.06326 0.00004 0.00000 0.00141 0.00141 -2.06185 D40 3.03715 -0.00012 0.00000 -0.00647 -0.00647 3.03068 D41 1.03040 -0.00009 0.00000 -0.00496 -0.00497 1.02543 D42 1.00959 -0.00010 0.00000 -0.00665 -0.00665 1.00294 D43 -0.99717 -0.00007 0.00000 -0.00514 -0.00514 -1.00230 D44 -1.12305 -0.00005 0.00000 -0.00576 -0.00577 -1.12882 D45 -3.12980 -0.00002 0.00000 -0.00426 -0.00426 -3.13406 D46 -0.00331 0.00002 0.00000 0.00408 0.00407 0.00076 D47 -3.11161 0.00000 0.00000 0.00163 0.00163 -3.10998 D48 3.09975 0.00001 0.00000 0.00155 0.00155 3.10130 D49 -0.00855 -0.00001 0.00000 -0.00090 -0.00090 -0.00944 D50 0.05188 0.00006 0.00000 0.00769 0.00769 0.05957 D51 -1.88511 0.00015 0.00000 0.00896 0.00896 -1.87615 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.022830 0.001800 NO RMS Displacement 0.005869 0.001200 NO Predicted change in Energy=-5.276457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188871 0.434940 -0.004520 2 6 0 1.282301 1.504904 -0.020008 3 6 0 0.794097 2.806314 0.503325 4 6 0 -0.611037 2.724269 1.041531 5 6 0 -0.784316 1.521906 1.910665 6 6 0 -0.381341 0.351754 1.388681 7 1 0 0.491589 -0.536150 -0.444029 8 1 0 -0.959965 3.660056 1.513660 9 1 0 -1.249525 1.646342 2.881610 10 1 0 -0.459474 -0.612982 1.867698 11 6 0 1.497110 3.942249 0.501866 12 6 0 2.517057 1.257459 -0.456847 13 1 0 2.502632 4.019868 0.113392 14 1 0 1.125327 4.877090 0.894128 15 1 0 3.306022 1.997156 -0.471613 16 1 0 2.833590 0.294538 -0.833828 17 16 0 -1.632463 2.345511 -0.491388 18 8 0 -2.993123 2.097562 -0.035555 19 8 0 -0.841915 0.901780 -0.905968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529919 0.000000 3 C 2.499524 1.485223 0.000000 4 C 2.641041 2.489668 1.506917 0.000000 5 C 2.407597 2.828196 2.474207 1.493685 0.000000 6 C 1.507670 2.466144 2.861883 2.408755 1.343173 7 H 1.108072 2.229557 3.487271 3.748734 3.377590 8 H 3.745139 3.467647 2.196904 1.104697 2.181777 9 H 3.444739 3.853510 3.343377 2.226092 1.083807 10 H 2.241360 3.329063 3.889028 3.441332 2.159888 11 C 3.777450 2.501828 1.335881 2.493792 3.612157 12 C 2.510296 1.332921 2.507882 3.765852 4.071131 13 H 4.268383 2.798579 2.131631 3.497850 4.502670 14 H 4.627873 3.497416 2.133202 2.769716 3.992160 15 H 3.517857 2.131127 2.813362 4.261648 4.757307 16 H 2.775248 2.129269 3.500933 4.613678 4.704032 17 S 2.684135 3.069962 2.662703 1.880587 2.677225 18 O 3.590315 4.316334 3.890471 2.688347 2.999664 19 O 1.446744 2.379282 2.879218 2.677223 2.884666 6 7 8 9 10 6 C 0.000000 7 H 2.215672 0.000000 8 H 3.360846 4.852598 0.000000 9 H 2.158365 4.342191 2.451567 0.000000 10 H 1.079944 2.500901 4.316791 2.599373 0.000000 11 C 4.148093 4.686347 2.672186 4.298648 5.142358 12 C 3.553447 2.705497 4.663159 5.048135 4.214475 13 H 4.837222 5.011219 3.752305 5.232145 5.771912 14 H 4.795132 5.612081 2.492676 4.475237 5.796578 15 H 4.445749 3.786744 4.990509 5.667467 5.144333 16 H 3.908785 2.515343 5.588244 5.683633 4.355010 17 S 3.012479 3.580197 2.490080 3.465919 3.961549 18 O 3.449304 4.387085 2.995862 3.428351 4.169988 19 O 2.404177 2.014762 3.671052 3.881529 3.183393 11 12 13 14 15 11 C 0.000000 12 C 3.027792 0.000000 13 H 1.080746 2.820689 0.000000 14 H 1.079823 4.106553 1.800374 0.000000 15 H 2.828994 1.081589 2.253669 3.861954 0.000000 16 H 4.108048 1.081446 3.858088 5.186885 1.803692 17 S 3.651075 4.289938 4.502026 3.991735 4.950795 18 O 4.884044 5.589754 5.824154 5.054871 6.315018 19 O 4.086256 3.407479 4.684823 4.786802 4.312064 16 17 18 19 16 H 0.000000 17 S 4.926396 0.000000 18 O 6.151319 1.456248 0.000000 19 O 3.726028 1.697410 2.610595 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 0.399206 -1.459289 -0.035697 2 6 0 1.523443 -0.432337 -0.184397 3 6 0 1.073193 0.939308 0.164535 4 6 0 -0.334031 0.968083 0.702767 5 6 0 -0.542841 -0.106499 1.719019 6 6 0 -0.173949 -1.345402 1.354121 7 1 0 0.673657 -2.487335 -0.344926 8 1 0 -0.655720 1.966682 1.048699 9 1 0 -1.004742 0.155638 2.663778 10 1 0 -0.280499 -2.237559 1.953270 11 6 0 1.809099 2.044748 0.019551 12 6 0 2.750678 -0.769695 -0.580332 13 1 0 2.816671 2.042467 -0.371353 14 1 0 1.464580 3.032759 0.286308 15 1 0 3.560928 -0.061212 -0.687015 16 1 0 3.039142 -1.781970 -0.828551 17 16 0 -1.365256 0.424283 -0.772856 18 8 0 -2.732828 0.276693 -0.294710 19 8 0 -0.617010 -1.083131 -0.994279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6620269 0.9798705 0.8647216 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 351.2051444874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_pdt2_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000765 -0.000006 -0.000022 Ang= -0.09 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) = -0.340831424779E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9990 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 -0.000147710 -0.000105126 -0.000100140 2 6 -0.000008494 0.000039984 -0.000108576 3 6 -0.000014644 0.000026418 0.000230669 4 6 0.000123880 0.000117592 -0.000089870 5 6 -0.000140742 -0.000105466 -0.000027466 6 6 0.000154509 0.000044617 0.000127823 7 1 -0.000030251 -0.000001640 -0.000018004 8 1 0.000043578 0.000005391 0.000004910 9 1 0.000021188 -0.000002292 0.000011523 10 1 -0.000024253 0.000000480 -0.000006521 11 6 -0.000040556 0.000013213 -0.000062401 12 6 0.000077813 -0.000041246 0.000109013 13 1 -0.000008935 0.000000245 -0.000021314 14 1 -0.000000164 0.000000065 -0.000012809 15 1 -0.000002166 -0.000002021 -0.000001816 16 1 -0.000001570 0.000005206 -0.000015001 17 16 -0.000058767 -0.000091392 -0.000024000 18 8 -0.000022326 -0.000015130 0.000028912 19 8 0.000079612 0.000111103 -0.000024933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230669 RMS 0.000070785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086270 RMS 0.000028549 Search for a local minimum. Step number 2 out of a maximum of 114 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= -7.28D-06 DEPred=-5.28D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 5.0454D-01 9.7003D-02 Trust test= 1.38D+00 RLast= 3.23D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00404 0.01176 0.01320 0.01451 0.01778 Eigenvalues --- 0.01972 0.02090 0.02937 0.02943 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10618 0.11728 0.12417 Eigenvalues --- 0.14082 0.15974 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.18169 0.20772 0.21709 Eigenvalues --- 0.24998 0.25032 0.28142 0.29059 0.30018 Eigenvalues --- 0.31328 0.32307 0.32805 0.33168 0.34251 Eigenvalues --- 0.35538 0.35802 0.35820 0.35903 0.36000 Eigenvalues --- 0.36015 0.37185 0.51683 0.58137 0.59157 Eigenvalues --- 0.93457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.42498780D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61216 -0.61216 Iteration 1 RMS(Cart)= 0.00695078 RMS(Int)= 0.00001483 Iteration 2 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89113 0.00008 -0.00028 0.00030 0.00003 2.89116 R2 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R3 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R4 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73403 R5 2.80666 0.00006 -0.00012 0.00031 0.00019 2.80685 R6 2.51886 0.00005 -0.00015 0.00018 0.00003 2.51889 R7 2.84766 -0.00009 0.00021 -0.00032 -0.00011 2.84756 R8 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52441 R9 2.82266 0.00008 -0.00002 0.00047 0.00045 2.82311 R10 2.08757 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R11 3.55379 0.00005 -0.00028 0.00018 -0.00010 3.55370 R12 2.53823 -0.00002 0.00004 0.00001 0.00005 2.53828 R13 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R14 2.04080 0.00000 -0.00001 0.00000 -0.00001 2.04078 R15 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R16 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04054 R17 2.04391 0.00000 -0.00005 0.00001 -0.00004 2.04386 R18 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R19 2.75191 0.00003 -0.00009 0.00009 0.00000 2.75191 R20 3.20764 -0.00003 -0.00008 -0.00022 -0.00030 3.20734 A1 1.89468 -0.00006 -0.00065 -0.00126 -0.00191 1.89277 A2 1.99724 0.00002 -0.00006 0.00037 0.00031 1.99755 A3 1.85171 0.00001 0.00052 -0.00002 0.00050 1.85221 A4 2.00589 0.00001 0.00011 0.00021 0.00032 2.00622 A5 1.90087 0.00002 0.00010 0.00105 0.00114 1.90201 A6 1.80318 -0.00001 0.00009 -0.00022 -0.00012 1.80305 A7 1.95445 0.00000 -0.00022 -0.00025 -0.00049 1.95396 A8 2.13596 0.00000 0.00004 0.00017 0.00022 2.13618 A9 2.19278 0.00000 0.00017 0.00007 0.00025 2.19303 A10 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A11 2.17940 0.00000 -0.00012 -0.00005 -0.00017 2.17923 A12 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A13 1.93887 0.00000 0.00018 0.00039 0.00056 1.93943 A14 1.98345 -0.00003 0.00003 -0.00046 -0.00042 1.98303 A15 1.79907 0.00004 0.00074 0.00039 0.00112 1.80019 A16 1.97856 0.00001 0.00008 0.00025 0.00032 1.97889 A17 1.82262 -0.00004 -0.00099 -0.00083 -0.00183 1.82079 A18 1.92562 0.00002 -0.00007 0.00025 0.00019 1.92581 A19 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02673 A20 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A21 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A22 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00919 A23 2.07891 0.00000 0.00002 0.00004 0.00006 2.07898 A24 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19461 A25 2.15446 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A26 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A27 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A28 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A29 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A30 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A31 1.86151 0.00000 -0.00045 0.00010 -0.00035 1.86116 A32 1.68850 0.00002 -0.00020 -0.00029 -0.00050 1.68800 A33 1.94636 0.00001 -0.00067 0.00019 -0.00048 1.94588 A34 2.04216 0.00001 0.00009 0.00044 0.00051 2.04267 D1 -0.93686 -0.00004 -0.00333 -0.00260 -0.00593 -0.94279 D2 2.20212 -0.00005 -0.00465 -0.00508 -0.00973 2.19239 D3 3.07990 -0.00002 -0.00287 -0.00209 -0.00496 3.07494 D4 -0.06431 -0.00003 -0.00418 -0.00458 -0.00876 -0.07307 D5 1.10373 -0.00003 -0.00327 -0.00201 -0.00528 1.09845 D6 -2.04048 -0.00004 -0.00458 -0.00449 -0.00908 -2.04955 D7 0.91116 0.00003 -0.00072 0.00196 0.00124 0.91240 D8 -2.25909 0.00000 0.00067 0.00019 0.00086 -2.25823 D9 -3.11038 0.00002 -0.00129 0.00154 0.00025 -3.11013 D10 0.00255 -0.00002 0.00011 -0.00023 -0.00013 0.00242 D11 -1.09764 0.00003 -0.00104 0.00210 0.00106 -1.09658 D12 2.01529 0.00000 0.00035 0.00033 0.00068 2.01597 D13 -1.10379 0.00000 -0.00318 -0.00190 -0.00508 -1.10886 D14 0.93264 -0.00005 -0.00361 -0.00286 -0.00647 0.92617 D15 3.07262 -0.00003 -0.00338 -0.00221 -0.00559 3.06702 D16 0.09507 0.00002 0.00477 0.00275 0.00752 0.10258 D17 -3.03903 0.00006 0.00326 0.00661 0.00987 -3.02916 D18 -3.04381 0.00003 0.00613 0.00534 0.01147 -3.03234 D19 0.10528 0.00007 0.00462 0.00919 0.01382 0.11910 D20 -3.13572 0.00000 0.00102 0.00124 0.00226 -3.13346 D21 0.00602 0.00002 0.00053 0.00223 0.00276 0.00877 D22 0.00289 -0.00001 -0.00049 -0.00160 -0.00208 0.00081 D23 -3.13856 0.00001 -0.00097 -0.00061 -0.00158 -3.14014 D24 0.79911 0.00000 -0.00304 -0.00202 -0.00506 0.79405 D25 3.05508 0.00000 -0.00275 -0.00173 -0.00448 3.05060 D26 -1.14399 0.00003 -0.00235 -0.00142 -0.00376 -1.14775 D27 -2.34978 -0.00004 -0.00157 -0.00578 -0.00735 -2.35713 D28 -0.09381 -0.00004 -0.00128 -0.00548 -0.00677 -0.10057 D29 1.99031 -0.00001 -0.00088 -0.00517 -0.00605 1.98426 D30 -0.00021 0.00000 0.00085 -0.00107 -0.00021 -0.00042 D31 -3.13378 -0.00003 0.00075 -0.00262 -0.00187 -3.13565 D32 -3.13360 0.00004 -0.00080 0.00316 0.00236 -3.13124 D33 0.01602 0.00001 -0.00090 0.00160 0.00070 0.01672 D34 -0.88645 -0.00001 -0.00099 0.00137 0.00038 -0.88607 D35 2.29334 -0.00003 0.00045 -0.00023 0.00022 2.29356 D36 3.13816 0.00001 -0.00126 0.00145 0.00019 3.13836 D37 0.03477 -0.00001 0.00018 -0.00014 0.00004 0.03480 D38 1.04155 0.00002 -0.00058 0.00155 0.00097 1.04252 D39 -2.06185 -0.00001 0.00086 -0.00004 0.00082 -2.06103 D40 3.03068 -0.00001 -0.00396 -0.00161 -0.00557 3.02510 D41 1.02543 -0.00003 -0.00304 -0.00172 -0.00477 1.02067 D42 1.00294 -0.00001 -0.00407 -0.00187 -0.00594 0.99701 D43 -1.00230 -0.00003 -0.00315 -0.00198 -0.00513 -1.00743 D44 -1.12882 -0.00001 -0.00353 -0.00180 -0.00533 -1.13414 D45 -3.13406 -0.00003 -0.00261 -0.00191 -0.00452 -3.13858 D46 0.00076 -0.00004 0.00249 -0.00161 0.00088 0.00165 D47 -3.10998 0.00000 0.00100 0.00029 0.00129 -3.10869 D48 3.10130 -0.00002 0.00095 0.00011 0.00105 3.10235 D49 -0.00944 0.00002 -0.00055 0.00201 0.00146 -0.00799 D50 0.05957 0.00005 0.00471 0.00291 0.00762 0.06719 D51 -1.87615 0.00005 0.00548 0.00289 0.00837 -1.86777 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028708 0.001800 NO RMS Displacement 0.006949 0.001200 NO Predicted change in Energy=-3.242501D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187098 0.437309 -0.009545 2 6 0 1.282688 1.505146 -0.019833 3 6 0 0.794094 2.807066 0.502144 4 6 0 -0.609725 2.724595 1.043551 5 6 0 -0.782628 1.519954 1.910015 6 6 0 -0.381764 0.350771 1.384180 7 1 0 0.487932 -0.532740 -0.452628 8 1 0 -0.956564 3.659693 1.518531 9 1 0 -1.245773 1.642266 2.882216 10 1 0 -0.460996 -0.615269 1.860364 11 6 0 1.495012 3.944244 0.494613 12 6 0 2.520063 1.254620 -0.447461 13 1 0 2.498795 4.022476 0.101800 14 1 0 1.122661 4.879887 0.884376 15 1 0 3.310894 1.992381 -0.456421 16 1 0 2.836927 0.291020 -0.822404 17 16 0 -1.636639 2.348569 -0.486305 18 8 0 -2.994021 2.093134 -0.024871 19 8 0 -0.842617 0.909447 -0.909525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529934 0.000000 3 C 2.499204 1.485322 0.000000 4 C 2.641139 2.489793 1.506861 0.000000 5 C 2.407737 2.826669 2.474835 1.493925 0.000000 6 C 1.507834 2.464596 2.862520 2.408949 1.343199 7 H 1.108070 2.229782 3.487067 3.748818 3.377863 8 H 3.745228 3.467403 2.196547 1.104677 2.182199 9 H 3.444898 3.851468 3.344034 2.226361 1.083808 10 H 2.241541 3.327421 3.890038 3.441510 2.159882 11 C 3.776693 2.501787 1.335858 2.493751 3.614995 12 C 2.510476 1.332939 2.508148 3.765569 4.066430 13 H 4.267289 2.798332 2.131548 3.497754 4.505551 14 H 4.627189 3.497440 2.133224 2.769798 3.996399 15 H 3.517960 2.131110 2.813688 4.261139 4.751855 16 H 2.775560 2.129292 3.501155 4.613403 4.698677 17 S 2.684443 3.074317 2.663779 1.880535 2.675498 18 O 3.586295 4.316942 3.890663 2.687962 2.993756 19 O 1.446787 2.379775 2.876212 2.676473 2.885502 6 7 8 9 10 6 C 0.000000 7 H 2.216039 0.000000 8 H 3.361162 4.852683 0.000000 9 H 2.158375 4.342531 2.452201 0.000000 10 H 1.079936 2.501442 4.317144 2.599331 0.000000 11 C 4.150502 4.685602 2.672004 4.302517 5.145911 12 C 3.548584 2.706332 4.662235 5.041680 4.208236 13 H 4.839787 5.010085 3.752098 5.236210 5.775949 14 H 4.798541 5.611328 2.492830 4.481410 5.801488 15 H 4.440543 3.787527 4.989144 5.659708 5.137556 16 H 3.902891 2.516563 5.587353 5.676136 4.346827 17 S 3.010752 3.580067 2.490164 3.463897 3.958956 18 O 3.441676 4.382030 2.997904 3.422106 4.160020 19 O 2.405325 2.014701 3.670462 3.882894 3.184758 11 12 13 14 15 11 C 0.000000 12 C 3.028582 0.000000 13 H 1.080741 2.821908 0.000000 14 H 1.079810 4.107199 1.800368 0.000000 15 H 2.830488 1.081566 2.256635 3.863133 0.000000 16 H 4.108688 1.081439 3.859048 5.187438 1.803668 17 S 3.649057 4.298418 4.499960 3.987490 4.960428 18 O 4.883430 5.593461 5.823180 5.053691 6.320470 19 O 4.079964 3.411782 4.677473 4.779623 4.316213 16 17 18 19 16 H 0.000000 17 S 4.935511 0.000000 18 O 6.154968 1.456247 0.000000 19 O 3.732169 1.697251 2.610032 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 0.399583 -1.457972 -0.045589 2 6 0 1.525120 -0.431093 -0.184818 3 6 0 1.072882 0.939502 0.166078 4 6 0 -0.333622 0.965429 0.706177 5 6 0 -0.542175 -0.114793 1.716840 6 6 0 -0.173850 -1.351798 1.344901 7 1 0 0.673446 -2.484262 -0.361101 8 1 0 -0.654519 1.962378 1.057499 9 1 0 -1.003286 0.142269 2.663379 10 1 0 -0.281328 -2.247347 1.938788 11 6 0 1.805874 2.046541 0.018757 12 6 0 2.755584 -0.768184 -0.570893 13 1 0 2.812134 2.046384 -0.375506 14 1 0 1.459634 3.033982 0.285342 15 1 0 3.567095 -0.059904 -0.668744 16 1 0 3.045540 -1.779921 -0.819539 17 16 0 -1.368247 0.428072 -0.769360 18 8 0 -2.733119 0.271085 -0.286518 19 8 0 -0.614773 -1.074651 -1.003367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647906 0.9797908 0.8640371 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 351.2230545246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_pdt2_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001836 -0.000014 -0.000437 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) = -0.340869145581E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9990 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 -0.000105383 -0.000067012 -0.000071931 2 6 0.000047759 0.000019636 0.000008988 3 6 -0.000072431 -0.000021149 0.000050116 4 6 0.000079999 0.000007404 0.000041196 5 6 -0.000022456 -0.000045388 -0.000018280 6 6 0.000026555 0.000050651 0.000018857 7 1 -0.000032357 0.000015460 -0.000003768 8 1 0.000027194 -0.000014750 0.000029545 9 1 0.000007546 0.000003980 -0.000006623 10 1 0.000011114 0.000002925 0.000000462 11 6 -0.000052386 0.000048020 -0.000130987 12 6 -0.000011632 0.000008854 0.000039007 13 1 0.000013553 -0.000007713 0.000019229 14 1 0.000018968 -0.000009745 0.000032226 15 1 0.000002664 0.000002084 0.000008680 16 1 -0.000007102 0.000009826 -0.000015188 17 16 0.000072361 -0.000107551 -0.000097640 18 8 -0.000096512 0.000042009 0.000011362 19 8 0.000092545 0.000062457 0.000084748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130987 RMS 0.000048393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099661 RMS 0.000025054 Search for a local minimum. Step number 3 out of a maximum of 114 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= -3.77D-06 DEPred=-3.24D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 5.0454D-01 1.1456D-01 Trust test= 1.16D+00 RLast= 3.82D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00296 0.01176 0.01321 0.01558 0.01789 Eigenvalues --- 0.02027 0.02096 0.02938 0.02970 0.03000 Eigenvalues --- 0.03054 0.04936 0.05117 0.05434 0.07321 Eigenvalues --- 0.08084 0.08217 0.10615 0.11806 0.12529 Eigenvalues --- 0.14169 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18127 0.20765 0.21834 Eigenvalues --- 0.25001 0.25069 0.28117 0.29082 0.30082 Eigenvalues --- 0.31335 0.32307 0.32812 0.33168 0.34400 Eigenvalues --- 0.35540 0.35803 0.35820 0.35904 0.36000 Eigenvalues --- 0.36014 0.37385 0.51665 0.58147 0.59159 Eigenvalues --- 0.93685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.91058731D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19784 -0.20328 0.00544 Iteration 1 RMS(Cart)= 0.00272789 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89116 0.00003 0.00001 0.00012 0.00013 2.89129 R2 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R3 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R4 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R5 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R6 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R7 2.84756 -0.00008 -0.00002 -0.00022 -0.00024 2.84731 R8 2.52441 0.00002 -0.00001 0.00003 0.00002 2.52443 R9 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R10 2.08754 -0.00001 -0.00001 -0.00003 -0.00003 2.08750 R11 3.55370 0.00006 -0.00002 0.00015 0.00013 3.55383 R12 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R13 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R14 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R15 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R16 2.04054 0.00000 0.00000 -0.00001 -0.00002 2.04053 R17 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R18 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R19 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 R20 3.20734 -0.00005 -0.00006 -0.00017 -0.00023 3.20711 A1 1.89277 -0.00002 -0.00037 -0.00044 -0.00081 1.89196 A2 1.99755 0.00002 0.00006 0.00027 0.00033 1.99788 A3 1.85221 -0.00003 0.00009 0.00008 0.00017 1.85238 A4 2.00622 0.00000 0.00006 0.00009 0.00015 2.00637 A5 1.90201 0.00003 0.00022 0.00014 0.00036 1.90238 A6 1.80305 -0.00001 -0.00003 -0.00011 -0.00013 1.80292 A7 1.95396 -0.00001 -0.00009 -0.00006 -0.00016 1.95380 A8 2.13618 0.00004 0.00004 0.00015 0.00020 2.13638 A9 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A10 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A11 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A12 2.13818 0.00001 0.00001 0.00008 0.00009 2.13828 A13 1.93943 0.00002 0.00011 0.00035 0.00046 1.93989 A14 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A15 1.80019 -0.00004 0.00021 -0.00064 -0.00043 1.79976 A16 1.97889 0.00000 0.00006 -0.00011 -0.00005 1.97884 A17 1.82079 0.00001 -0.00035 0.00009 -0.00027 1.82052 A18 1.92581 0.00002 0.00004 0.00033 0.00037 1.92617 A19 2.02673 -0.00001 -0.00001 0.00010 0.00009 2.02682 A20 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06992 A21 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A22 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A23 2.07898 -0.00001 0.00001 -0.00001 0.00000 2.07898 A24 2.19461 0.00000 -0.00001 0.00004 0.00003 2.19464 A25 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A26 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A27 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A28 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A29 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A30 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A31 1.86116 0.00002 -0.00006 0.00019 0.00012 1.86128 A32 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A33 1.94588 0.00004 -0.00009 0.00060 0.00051 1.94639 A34 2.04267 0.00004 0.00010 0.00032 0.00042 2.04309 D1 -0.94279 -0.00001 -0.00114 -0.00159 -0.00274 -0.94552 D2 2.19239 0.00000 -0.00188 -0.00147 -0.00336 2.18904 D3 3.07494 -0.00001 -0.00096 -0.00155 -0.00251 3.07243 D4 -0.07307 -0.00001 -0.00170 -0.00143 -0.00313 -0.07619 D5 1.09845 0.00000 -0.00102 -0.00161 -0.00262 1.09583 D6 -2.04955 0.00001 -0.00176 -0.00149 -0.00324 -2.05280 D7 0.91240 0.00000 0.00025 0.00007 0.00032 0.91272 D8 -2.25823 -0.00001 0.00016 0.00057 0.00074 -2.25749 D9 -3.11013 0.00001 0.00006 0.00012 0.00019 -3.10995 D10 0.00242 0.00001 -0.00003 0.00063 0.00060 0.00303 D11 -1.09658 0.00003 0.00022 0.00014 0.00036 -1.09622 D12 2.01597 0.00002 0.00013 0.00064 0.00078 2.01675 D13 -1.10886 0.00000 -0.00098 -0.00009 -0.00106 -1.10992 D14 0.92617 -0.00002 -0.00125 -0.00049 -0.00174 0.92443 D15 3.06702 -0.00001 -0.00108 -0.00038 -0.00145 3.06557 D16 0.10258 0.00002 0.00145 0.00230 0.00374 0.10633 D17 -3.02916 0.00003 0.00192 0.00288 0.00481 -3.02435 D18 -3.03234 0.00002 0.00221 0.00217 0.00439 -3.02796 D19 0.11910 0.00002 0.00269 0.00276 0.00545 0.12455 D20 -3.13346 0.00000 0.00044 0.00027 0.00071 -3.13276 D21 0.00877 0.00001 0.00054 0.00044 0.00098 0.00976 D22 0.00081 0.00001 -0.00041 0.00041 0.00000 0.00081 D23 -3.14014 0.00002 -0.00030 0.00058 0.00028 -3.13986 D24 0.79405 -0.00002 -0.00097 -0.00180 -0.00277 0.79128 D25 3.05060 -0.00001 -0.00086 -0.00168 -0.00254 3.04806 D26 -1.14775 -0.00002 -0.00072 -0.00171 -0.00244 -1.15019 D27 -2.35713 -0.00002 -0.00144 -0.00237 -0.00381 -2.36094 D28 -0.10057 -0.00002 -0.00133 -0.00225 -0.00358 -0.10415 D29 1.98426 -0.00002 -0.00119 -0.00229 -0.00347 1.98079 D30 -0.00042 -0.00002 -0.00005 -0.00120 -0.00125 -0.00168 D31 -3.13565 0.00003 -0.00038 0.00098 0.00061 -3.13505 D32 -3.13124 -0.00002 0.00047 -0.00056 -0.00008 -3.13132 D33 0.01672 0.00004 0.00015 0.00163 0.00177 0.01849 D34 -0.88607 0.00001 0.00008 0.00028 0.00036 -0.88571 D35 2.29356 0.00000 0.00004 0.00023 0.00027 2.29383 D36 3.13836 0.00001 0.00005 0.00013 0.00018 3.13853 D37 0.03480 0.00001 0.00001 0.00008 0.00008 0.03488 D38 1.04252 -0.00002 0.00020 -0.00027 -0.00007 1.04245 D39 -2.06103 -0.00002 0.00015 -0.00032 -0.00016 -2.06119 D40 3.02510 0.00006 -0.00107 0.00073 -0.00034 3.02476 D41 1.02067 0.00002 -0.00092 0.00011 -0.00081 1.01985 D42 0.99701 0.00004 -0.00114 0.00056 -0.00058 0.99643 D43 -1.00743 0.00001 -0.00099 -0.00006 -0.00105 -1.00848 D44 -1.13414 0.00003 -0.00102 0.00047 -0.00055 -1.13470 D45 -3.13858 -0.00001 -0.00087 -0.00015 -0.00102 -3.13960 D46 0.00165 -0.00001 0.00015 0.00030 0.00045 0.00209 D47 -3.10869 -0.00001 0.00025 -0.00025 0.00000 -3.10869 D48 3.10235 -0.00001 0.00020 0.00035 0.00055 3.10290 D49 -0.00799 0.00000 0.00029 -0.00019 0.00010 -0.00789 D50 0.06719 0.00001 0.00147 0.00045 0.00191 0.06911 D51 -1.86777 -0.00001 0.00161 0.00017 0.00178 -1.86600 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011581 0.001800 NO RMS Displacement 0.002728 0.001200 NO Predicted change in Energy=-5.830363D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186439 0.437931 -0.011204 2 6 0 1.282846 1.505047 -0.019278 3 6 0 0.793879 2.807228 0.501668 4 6 0 -0.609118 2.724387 1.044788 5 6 0 -0.781835 1.518759 1.910004 6 6 0 -0.381914 0.350005 1.382597 7 1 0 0.486373 -0.531654 -0.455809 8 1 0 -0.955043 3.659050 1.521246 9 1 0 -1.244080 1.640208 2.882725 10 1 0 -0.461188 -0.616526 1.857757 11 6 0 1.493615 3.945122 0.490791 12 6 0 2.521130 1.253710 -0.443630 13 1 0 2.496899 4.023422 0.096703 14 1 0 1.121407 4.880920 0.880296 15 1 0 3.312501 1.990911 -0.450292 16 1 0 2.838222 0.290042 -0.818168 17 16 0 -1.637467 2.350068 -0.484611 18 8 0 -2.994441 2.093718 -0.022346 19 8 0 -0.842786 0.912221 -0.910438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530003 0.000000 3 C 2.499118 1.485311 0.000000 4 C 2.641195 2.489689 1.506733 0.000000 5 C 2.407651 2.825813 2.475164 1.493978 0.000000 6 C 1.507792 2.463899 2.862948 2.409030 1.343160 7 H 1.108030 2.230041 3.487042 3.748826 3.377812 8 H 3.745262 3.467144 2.196331 1.104658 2.182196 9 H 3.444805 3.850356 3.344346 2.226350 1.083793 10 H 2.241498 3.326557 3.890535 3.441584 2.159858 11 C 3.776387 2.501711 1.335871 2.493711 3.616501 12 C 2.510632 1.332890 2.508068 3.765201 4.064410 13 H 4.266804 2.798140 2.131526 3.497671 4.506828 14 H 4.626995 3.497401 2.133268 2.769911 3.998344 15 H 3.518069 2.131041 2.813549 4.260557 4.749475 16 H 2.775791 2.129240 3.501076 4.613112 4.696539 17 S 2.684589 3.075520 2.663304 1.880606 2.675324 18 O 3.586049 4.317606 3.890380 2.688175 2.993356 19 O 1.446678 2.379899 2.874677 2.676090 2.885567 6 7 8 9 10 6 C 0.000000 7 H 2.216074 0.000000 8 H 3.361172 4.852672 0.000000 9 H 2.158318 4.342495 2.452120 0.000000 10 H 1.079928 2.501532 4.317138 2.599294 0.000000 11 C 4.151842 4.685308 2.672003 4.304527 5.147668 12 C 3.546753 2.707012 4.661564 5.038931 4.205756 13 H 4.840979 5.009611 3.752066 5.237992 5.777604 14 H 4.800152 5.611097 2.493076 4.484135 5.803615 15 H 4.438553 3.788187 4.988144 5.656362 5.134836 16 H 3.900800 2.517476 5.586764 5.673161 4.343794 17 S 3.010503 3.579923 2.490502 3.463756 3.958661 18 O 3.440886 4.381385 2.998680 3.421823 4.159036 19 O 2.405515 2.014479 3.670253 3.883181 3.185214 11 12 13 14 15 11 C 0.000000 12 C 3.028635 0.000000 13 H 1.080748 2.822029 0.000000 14 H 1.079801 4.107147 1.800361 0.000000 15 H 2.830711 1.081562 2.257324 3.863096 0.000000 16 H 4.108644 1.081426 3.858966 5.187331 1.803671 17 S 3.646818 4.300886 4.497891 3.984918 4.963099 18 O 4.881972 5.595053 5.821748 5.052075 6.322280 19 O 4.076849 3.413277 4.674120 4.776542 4.317605 16 17 18 19 16 H 0.000000 17 S 4.938296 0.000000 18 O 6.156829 1.456290 0.000000 19 O 3.734360 1.697130 2.610414 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 0.400301 -1.457594 -0.050623 2 6 0 1.525823 -0.429968 -0.185135 3 6 0 1.072043 0.939644 0.167562 4 6 0 -0.333778 0.963093 0.709192 5 6 0 -0.541488 -0.120608 1.716376 6 6 0 -0.173014 -1.356254 1.340232 7 1 0 0.674172 -2.482685 -0.369859 8 1 0 -0.654651 1.958752 1.064120 9 1 0 -1.002113 0.133229 2.664004 10 1 0 -0.279933 -2.253779 1.931216 11 6 0 1.803010 2.047917 0.019347 12 6 0 2.757515 -0.765653 -0.568339 13 1 0 2.808852 2.049346 -0.375996 14 1 0 1.456066 3.034619 0.287713 15 1 0 3.568989 -0.056791 -0.662158 16 1 0 3.048564 -1.776641 -0.818692 17 16 0 -1.369071 0.429859 -0.767462 18 8 0 -2.733526 0.269913 -0.284283 19 8 0 -0.613634 -1.070822 -1.007295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654346 0.9798878 0.8638731 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 351.2296886330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_pdt2_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001217 -0.000029 -0.000337 Ang= -0.14 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) = -0.340876790345E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9990 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 -0.000035714 -0.000029500 -0.000052915 2 6 0.000004617 -0.000001975 -0.000024389 3 6 -0.000023350 0.000002563 0.000012317 4 6 0.000007745 -0.000019142 0.000077679 5 6 -0.000019638 0.000026561 -0.000002999 6 6 0.000016617 -0.000001238 0.000029150 7 1 -0.000003834 0.000008550 -0.000004449 8 1 0.000004590 -0.000012824 0.000024397 9 1 -0.000005686 0.000005004 -0.000001417 10 1 0.000003858 -0.000003117 0.000004565 11 6 0.000003862 0.000009247 0.000002220 12 6 0.000017793 -0.000001722 -0.000006168 13 1 -0.000003540 0.000003681 -0.000018796 14 1 -0.000001911 0.000000489 -0.000010578 15 1 0.000008485 0.000001575 0.000009001 16 1 0.000000941 0.000001341 -0.000004083 17 16 0.000032138 -0.000073597 -0.000086933 18 8 -0.000033063 0.000038870 0.000000375 19 8 0.000026092 0.000045234 0.000053022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086933 RMS 0.000026235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056698 RMS 0.000016108 Search for a local minimum. Step number 4 out of a maximum of 114 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= -7.64D-07 DEPred=-5.83D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.50D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.01177 0.01324 0.01473 0.01772 Eigenvalues --- 0.01989 0.02113 0.02929 0.02961 0.02999 Eigenvalues --- 0.03462 0.04937 0.05121 0.05351 0.07043 Eigenvalues --- 0.08081 0.08179 0.10612 0.11778 0.12531 Eigenvalues --- 0.14166 0.15970 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17969 0.21013 0.21552 Eigenvalues --- 0.24945 0.25040 0.28063 0.29032 0.30750 Eigenvalues --- 0.31250 0.32017 0.32809 0.33168 0.34245 Eigenvalues --- 0.35546 0.35805 0.35824 0.35903 0.36007 Eigenvalues --- 0.36014 0.37147 0.51981 0.58138 0.59477 Eigenvalues --- 0.93449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.96357302D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45439 -0.32719 -0.31977 0.19256 Iteration 1 RMS(Cart)= 0.00198700 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89140 R2 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R3 2.09387 -0.00001 -0.00003 -0.00002 -0.00006 2.09382 R4 2.73383 -0.00004 -0.00011 -0.00006 -0.00016 2.73366 R5 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R6 2.51880 0.00003 0.00001 -0.00001 0.00000 2.51879 R7 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R8 2.52443 0.00001 0.00001 0.00003 0.00003 2.52447 R9 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R10 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R11 3.55383 0.00006 0.00014 0.00016 0.00029 3.55412 R12 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R13 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R14 2.04077 0.00000 -0.00001 0.00002 0.00001 2.04078 R15 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R16 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R17 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R18 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R19 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 R20 3.20711 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 A1 1.89196 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A2 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A3 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A4 2.00637 0.00000 0.00008 0.00007 0.00014 2.00651 A5 1.90238 0.00001 0.00028 -0.00011 0.00017 1.90255 A6 1.80292 0.00000 -0.00010 0.00005 -0.00005 1.80287 A7 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A8 2.13638 0.00002 0.00010 0.00006 0.00016 2.13654 A9 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A10 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A11 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A12 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A13 1.93989 0.00002 0.00023 0.00024 0.00047 1.94036 A14 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A15 1.79976 -0.00004 -0.00028 -0.00053 -0.00081 1.79895 A16 1.97884 -0.00001 -0.00001 -0.00021 -0.00022 1.97862 A17 1.82052 0.00002 -0.00004 0.00018 0.00013 1.82066 A18 1.92617 0.00001 0.00021 0.00012 0.00033 1.92650 A19 2.02682 -0.00001 0.00005 0.00003 0.00008 2.02690 A20 2.06992 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A21 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A22 2.00917 0.00000 -0.00001 -0.00001 -0.00002 2.00915 A23 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A24 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A25 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A26 2.15881 0.00000 0.00003 0.00001 0.00005 2.15886 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A28 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A29 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A30 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A31 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A32 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A33 1.94639 0.00003 0.00038 0.00031 0.00070 1.94709 A34 2.04309 0.00003 0.00023 0.00017 0.00040 2.04349 D1 -0.94552 0.00001 -0.00095 -0.00059 -0.00154 -0.94706 D2 2.18904 0.00001 -0.00130 -0.00075 -0.00205 2.18699 D3 3.07243 0.00000 -0.00087 -0.00060 -0.00147 3.07096 D4 -0.07619 0.00000 -0.00122 -0.00076 -0.00198 -0.07817 D5 1.09583 0.00001 -0.00084 -0.00069 -0.00152 1.09431 D6 -2.05280 0.00001 -0.00119 -0.00084 -0.00203 -2.05483 D7 0.91272 0.00000 0.00053 -0.00007 0.00046 0.91318 D8 -2.25749 0.00000 0.00023 0.00022 0.00046 -2.25704 D9 -3.10995 0.00001 0.00052 -0.00013 0.00039 -3.10955 D10 0.00303 0.00000 0.00022 0.00016 0.00039 0.00341 D11 -1.09622 0.00002 0.00063 -0.00010 0.00052 -1.09570 D12 2.01675 0.00001 0.00033 0.00019 0.00052 2.01727 D13 -1.10992 -0.00001 -0.00013 0.00018 0.00005 -1.10987 D14 0.92443 -0.00001 -0.00048 0.00014 -0.00034 0.92410 D15 3.06557 0.00000 -0.00031 0.00019 -0.00012 3.06545 D16 0.10633 0.00001 0.00116 0.00102 0.00218 0.10851 D17 -3.02435 0.00002 0.00242 0.00124 0.00366 -3.02069 D18 -3.02796 0.00001 0.00152 0.00118 0.00270 -3.02526 D19 0.12455 0.00002 0.00278 0.00140 0.00418 0.12873 D20 -3.13276 0.00001 0.00029 0.00058 0.00087 -3.13189 D21 0.00976 0.00000 0.00063 -0.00003 0.00061 0.01036 D22 0.00081 0.00001 -0.00011 0.00041 0.00029 0.00110 D23 -3.13986 0.00000 0.00023 -0.00021 0.00003 -3.13984 D24 0.79128 0.00000 -0.00095 -0.00084 -0.00179 0.78949 D25 3.04806 0.00000 -0.00086 -0.00077 -0.00163 3.04643 D26 -1.15019 -0.00001 -0.00085 -0.00087 -0.00172 -1.15190 D27 -2.36094 -0.00001 -0.00217 -0.00106 -0.00323 -2.36417 D28 -0.10415 -0.00001 -0.00208 -0.00098 -0.00307 -0.10722 D29 1.98079 -0.00002 -0.00207 -0.00109 -0.00316 1.97763 D30 -0.00168 0.00001 -0.00086 0.00057 -0.00030 -0.00197 D31 -3.13505 -0.00001 -0.00020 -0.00060 -0.00080 -3.13585 D32 -3.13132 0.00002 0.00051 0.00081 0.00132 -3.13000 D33 0.01849 0.00000 0.00118 -0.00036 0.00082 0.01931 D34 -0.88571 0.00002 0.00053 0.00018 0.00070 -0.88501 D35 2.29383 0.00001 0.00001 0.00052 0.00053 2.29436 D36 3.13853 0.00001 0.00050 -0.00011 0.00039 3.13893 D37 0.03488 0.00001 -0.00001 0.00024 0.00023 0.03511 D38 1.04245 -0.00002 0.00027 -0.00025 0.00003 1.04249 D39 -2.06119 -0.00002 -0.00024 0.00010 -0.00014 -2.06133 D40 3.02476 0.00004 0.00038 0.00061 0.00100 3.02576 D41 1.01985 0.00002 -0.00002 0.00033 0.00031 1.02016 D42 0.99643 0.00003 0.00026 0.00049 0.00075 0.99718 D43 -1.00848 0.00000 -0.00014 0.00020 0.00007 -1.00842 D44 -1.13470 0.00002 0.00018 0.00058 0.00076 -1.13394 D45 -3.13960 0.00000 -0.00022 0.00029 0.00007 -3.13953 D46 0.00209 -0.00001 -0.00047 0.00024 -0.00023 0.00187 D47 -3.10869 0.00000 -0.00015 -0.00007 -0.00022 -3.10891 D48 3.10290 -0.00001 0.00009 -0.00013 -0.00005 3.10285 D49 -0.00789 0.00000 0.00040 -0.00045 -0.00005 -0.00793 D50 0.06911 -0.00001 0.00036 -0.00024 0.00012 0.06923 D51 -1.86600 -0.00001 0.00015 -0.00020 -0.00006 -1.86606 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008479 0.001800 NO RMS Displacement 0.001987 0.001200 NO Predicted change in Energy=-2.824494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186125 0.438188 -0.012069 2 6 0 1.283033 1.504887 -0.018807 3 6 0 0.793845 2.807147 0.501856 4 6 0 -0.608663 2.723983 1.046146 5 6 0 -0.781505 1.517623 1.910262 6 6 0 -0.381863 0.349228 1.381851 7 1 0 0.485508 -0.531023 -0.457785 8 1 0 -0.954078 3.658195 1.523831 9 1 0 -1.243509 1.638400 2.883179 10 1 0 -0.461116 -0.617669 1.856283 11 6 0 1.492562 3.945659 0.488286 12 6 0 2.521871 1.253146 -0.441296 13 1 0 2.495048 4.024319 0.092216 14 1 0 1.120131 4.881719 0.876922 15 1 0 3.313646 1.989939 -0.446186 16 1 0 2.839127 0.289490 -0.815710 17 16 0 -1.637276 2.351449 -0.483701 18 8 0 -2.994570 2.095960 -0.021824 19 8 0 -0.842877 0.913927 -0.910654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530065 0.000000 3 C 2.499081 1.485355 0.000000 4 C 2.641280 2.489746 1.506716 0.000000 5 C 2.407663 2.825560 2.475521 1.493946 0.000000 6 C 1.507825 2.463589 2.863223 2.409065 1.343160 7 H 1.108000 2.230174 3.487027 3.748877 3.377857 8 H 3.745330 3.467151 2.196349 1.104648 2.182008 9 H 3.444825 3.850034 3.344768 2.226254 1.083791 10 H 2.241538 3.326148 3.890856 3.441617 2.159869 11 C 3.776173 2.501683 1.335889 2.493762 3.617839 12 C 2.510798 1.332887 2.508093 3.765114 4.063504 13 H 4.266419 2.798007 2.131526 3.497695 4.508283 14 H 4.626839 3.497408 2.133304 2.770053 4.000144 15 H 3.518207 2.131037 2.813541 4.260327 4.748283 16 H 2.776035 2.129241 3.501108 4.613081 4.695552 17 S 2.684734 3.075874 2.662580 1.880761 2.675569 18 O 3.586798 4.318248 3.890002 2.688406 2.994175 19 O 1.446591 2.379941 2.873730 2.675860 2.885442 6 7 8 9 10 6 C 0.000000 7 H 2.216176 0.000000 8 H 3.361079 4.852706 0.000000 9 H 2.158329 4.342572 2.451768 0.000000 10 H 1.079933 2.501703 4.317007 2.599326 0.000000 11 C 4.152860 4.685071 2.672272 4.306395 5.149003 12 C 3.545787 2.707454 4.661353 5.037721 4.204406 13 H 4.842114 5.009181 3.752338 5.240123 5.779177 14 H 4.801502 5.610879 2.493561 4.486756 5.805408 15 H 4.437392 3.788634 4.987737 5.654725 5.133207 16 H 3.899695 2.518109 5.586594 5.671794 4.342129 17 S 3.010853 3.579878 2.490890 3.464011 3.959108 18 O 3.442036 4.382013 2.998872 3.422662 4.160463 19 O 2.405617 2.014342 3.670162 3.883108 3.185508 11 12 13 14 15 11 C 0.000000 12 C 3.028733 0.000000 13 H 1.080757 2.822189 0.000000 14 H 1.079792 4.107203 1.800359 0.000000 15 H 2.830977 1.081571 2.258027 3.863227 0.000000 16 H 4.108675 1.081420 3.858972 5.187342 1.803675 17 S 3.644469 4.301927 4.495139 3.982067 4.964246 18 O 4.880159 5.596196 5.819577 5.049650 6.323363 19 O 4.074642 3.414220 4.671406 4.774118 4.318590 16 17 18 19 16 H 0.000000 17 S 4.939645 0.000000 18 O 6.158377 1.456314 0.000000 19 O 3.735785 1.697006 2.610939 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 0.401337 -1.457389 -0.054547 2 6 0 1.526373 -0.428693 -0.185613 3 6 0 1.071060 0.939835 0.169494 4 6 0 -0.334317 0.960682 0.712335 5 6 0 -0.541164 -0.126066 1.716360 6 6 0 -0.171772 -1.360373 1.336737 7 1 0 0.675654 -2.481335 -0.376958 8 1 0 -0.655653 1.955020 1.070501 9 1 0 -1.001831 0.124805 2.664754 10 1 0 -0.277839 -2.259620 1.925261 11 6 0 1.799981 2.049406 0.020742 12 6 0 2.758931 -0.762632 -0.567545 13 1 0 2.805046 2.052712 -0.376585 14 1 0 1.451877 3.035403 0.290157 15 1 0 3.570122 -0.053013 -0.658126 16 1 0 3.051112 -1.772821 -0.819770 17 16 0 -1.369281 0.431114 -0.766066 18 8 0 -2.733891 0.269728 -0.283734 19 8 0 -0.612680 -1.068178 -1.010009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654093 0.9799944 0.8638256 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 351.2281027680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_pdt2_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001102 0.000000 -0.000366 Ang= -0.13 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) = -0.340880407089E-01 A.U. after 10 cycles NFock= 9 Conv=0.69D-08 -V/T= 0.9990 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 0.000017921 0.000017162 0.000000339 2 6 -0.000002309 -0.000010067 0.000000135 3 6 -0.000006717 0.000014478 -0.000030464 4 6 0.000003254 -0.000021915 0.000066615 5 6 0.000005443 0.000031923 -0.000013873 6 6 -0.000007100 -0.000015394 0.000002930 7 1 0.000007597 0.000001114 -0.000000905 8 1 -0.000000776 -0.000004670 0.000003727 9 1 -0.000008405 -0.000001917 0.000002374 10 1 0.000001927 0.000000596 0.000000798 11 6 -0.000009145 -0.000007677 -0.000007748 12 6 0.000007012 -0.000005209 0.000007169 13 1 0.000000437 -0.000000793 0.000001325 14 1 0.000000672 -0.000002541 0.000004272 15 1 0.000001349 0.000002132 -0.000002709 16 1 -0.000000202 0.000000719 -0.000004832 17 16 -0.000009874 -0.000033574 -0.000033650 18 8 0.000027347 0.000019026 -0.000007756 19 8 -0.000028433 0.000016608 0.000012253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066615 RMS 0.000015508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031286 RMS 0.000007678 Search for a local minimum. Step number 5 out of a maximum of 114 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= -3.62D-07 DEPred=-2.82D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01061 0.01189 0.01330 0.01756 Eigenvalues --- 0.01975 0.02136 0.02919 0.02959 0.03009 Eigenvalues --- 0.03575 0.04943 0.05122 0.05358 0.06863 Eigenvalues --- 0.08007 0.08243 0.10672 0.11615 0.12301 Eigenvalues --- 0.14084 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16008 0.17898 0.20807 0.21302 Eigenvalues --- 0.24961 0.25044 0.28105 0.28824 0.30712 Eigenvalues --- 0.31334 0.32047 0.32817 0.33168 0.34139 Eigenvalues --- 0.35552 0.35800 0.35823 0.35903 0.36007 Eigenvalues --- 0.36014 0.37522 0.51965 0.58227 0.59413 Eigenvalues --- 0.94180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.79662684D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28403 -0.25171 -0.13435 0.11772 -0.01568 Iteration 1 RMS(Cart)= 0.00036233 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89140 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R2 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R3 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R4 2.73366 0.00001 -0.00006 0.00007 0.00002 2.73368 R5 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R6 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R7 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R8 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R9 2.82315 -0.00003 -0.00006 -0.00003 -0.00010 2.82305 R10 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R11 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R12 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R13 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R14 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R15 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R16 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R17 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R18 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R19 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R20 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 A1 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A2 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A3 1.85245 0.00000 -0.00001 0.00008 0.00007 1.85252 A4 2.00651 0.00000 0.00001 0.00000 0.00001 2.00652 A5 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A6 1.80287 0.00000 0.00000 0.00003 0.00003 1.80290 A7 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A8 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A9 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A10 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A11 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A12 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A13 1.94036 0.00001 0.00009 0.00011 0.00020 1.94057 A14 1.98297 0.00000 0.00006 0.00001 0.00006 1.98303 A15 1.79895 -0.00002 -0.00034 -0.00013 -0.00047 1.79848 A16 1.97862 0.00000 -0.00009 0.00002 -0.00007 1.97855 A17 1.82066 0.00001 0.00019 -0.00001 0.00018 1.82084 A18 1.92650 0.00000 0.00008 -0.00001 0.00007 1.92657 A19 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A20 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A21 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A22 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A23 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A24 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A25 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A26 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A27 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A28 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A29 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A30 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A31 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A32 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A33 1.94709 0.00001 0.00025 0.00001 0.00026 1.94734 A34 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 D1 -0.94706 0.00000 -0.00001 -0.00013 -0.00014 -0.94720 D2 2.18699 0.00000 0.00018 -0.00029 -0.00011 2.18688 D3 3.07096 0.00000 -0.00007 -0.00007 -0.00014 3.07082 D4 -0.07817 0.00000 0.00012 -0.00023 -0.00011 -0.07828 D5 1.09431 0.00000 -0.00006 -0.00013 -0.00019 1.09412 D6 -2.05483 0.00000 0.00013 -0.00028 -0.00016 -2.05498 D7 0.91318 0.00000 0.00000 0.00011 0.00011 0.91329 D8 -2.25704 0.00000 0.00008 -0.00007 0.00002 -2.25702 D9 -3.10955 0.00000 0.00006 0.00001 0.00007 -3.10949 D10 0.00341 0.00000 0.00015 -0.00017 -0.00002 0.00339 D11 -1.09570 0.00000 0.00002 0.00003 0.00005 -1.09565 D12 2.01727 0.00000 0.00011 -0.00015 -0.00004 2.01723 D13 -1.10987 0.00000 0.00042 0.00015 0.00057 -1.10930 D14 0.92410 0.00001 0.00042 0.00019 0.00061 0.92470 D15 3.06545 0.00001 0.00040 0.00019 0.00059 3.06605 D16 0.10851 0.00001 0.00009 0.00019 0.00028 0.10879 D17 -3.02069 0.00000 0.00027 0.00008 0.00035 -3.02034 D18 -3.02526 0.00001 -0.00010 0.00035 0.00025 -3.02501 D19 0.12873 0.00000 0.00007 0.00025 0.00032 0.12905 D20 -3.13189 0.00000 0.00007 -0.00010 -0.00004 -3.13192 D21 0.01036 0.00000 -0.00006 0.00025 0.00018 0.01055 D22 0.00110 0.00000 0.00028 -0.00029 0.00000 0.00110 D23 -3.13984 0.00000 0.00015 0.00007 0.00022 -3.13962 D24 0.78949 -0.00001 -0.00016 -0.00021 -0.00037 0.78912 D25 3.04643 0.00000 -0.00016 -0.00008 -0.00024 3.04620 D26 -1.15190 -0.00001 -0.00024 -0.00018 -0.00042 -1.15232 D27 -2.36417 0.00000 -0.00033 -0.00011 -0.00044 -2.36461 D28 -0.10722 0.00000 -0.00033 0.00002 -0.00031 -0.10753 D29 1.97763 -0.00001 -0.00041 -0.00008 -0.00049 1.97713 D30 -0.00197 0.00000 -0.00008 0.00003 -0.00005 -0.00203 D31 -3.13585 0.00001 0.00000 0.00015 0.00015 -3.13570 D32 -3.13000 0.00000 0.00011 -0.00008 0.00003 -3.12997 D33 0.01931 0.00000 0.00019 0.00003 0.00023 0.01954 D34 -0.88501 0.00001 0.00015 0.00020 0.00035 -0.88466 D35 2.29436 0.00001 0.00015 0.00024 0.00039 2.29475 D36 3.13893 0.00000 0.00007 0.00008 0.00015 3.13907 D37 0.03511 0.00000 0.00007 0.00011 0.00018 0.03529 D38 1.04249 0.00000 -0.00011 0.00009 -0.00002 1.04247 D39 -2.06133 0.00000 -0.00011 0.00012 0.00002 -2.06131 D40 3.02576 0.00001 0.00074 0.00015 0.00089 3.02664 D41 1.02016 0.00001 0.00047 0.00016 0.00063 1.02079 D42 0.99718 0.00001 0.00070 0.00009 0.00078 0.99796 D43 -1.00842 0.00000 0.00043 0.00009 0.00052 -1.00789 D44 -1.13394 0.00001 0.00065 0.00007 0.00072 -1.13322 D45 -3.13953 0.00000 0.00038 0.00008 0.00046 -3.13907 D46 0.00187 0.00000 -0.00008 -0.00015 -0.00022 0.00165 D47 -3.10891 0.00000 -0.00017 0.00004 -0.00012 -3.10904 D48 3.10285 0.00000 -0.00008 -0.00018 -0.00026 3.10259 D49 -0.00793 0.00000 -0.00017 0.00001 -0.00016 -0.00809 D50 0.06923 -0.00001 -0.00056 -0.00020 -0.00076 0.06846 D51 -1.86606 0.00000 -0.00067 -0.00011 -0.00079 -1.86684 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002323 0.001800 NO RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-4.540079D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186178 0.438118 -0.011965 2 6 0 1.283066 1.504828 -0.018715 3 6 0 0.793794 2.807094 0.501880 4 6 0 -0.608593 2.723815 1.046469 5 6 0 -0.781524 1.517392 1.910390 6 6 0 -0.381764 0.349035 1.381968 7 1 0 0.485610 -0.531039 -0.457762 8 1 0 -0.954008 3.657936 1.524320 9 1 0 -1.243730 1.638059 2.883236 10 1 0 -0.460971 -0.617890 1.856350 11 6 0 1.492323 3.945702 0.487940 12 6 0 2.521930 1.253131 -0.441174 13 1 0 2.494708 4.024445 0.091631 14 1 0 1.119891 4.881729 0.876648 15 1 0 3.313669 1.989971 -0.446089 16 1 0 2.839199 0.289529 -0.815719 17 16 0 -1.636873 2.351685 -0.483810 18 8 0 -2.994492 2.097189 -0.022403 19 8 0 -0.842976 0.913839 -0.910397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530058 0.000000 3 C 2.499055 1.485362 0.000000 4 C 2.641278 2.489762 1.506719 0.000000 5 C 2.407639 2.825621 2.475653 1.493895 0.000000 6 C 1.507828 2.463622 2.863310 2.409064 1.343166 7 H 1.107998 2.230124 3.486978 3.748875 3.377846 8 H 3.745320 3.467179 2.196390 1.104643 2.181910 9 H 3.444805 3.850164 3.344996 2.226202 1.083800 10 H 2.241552 3.326179 3.890956 3.441612 2.159885 11 C 3.776117 2.501670 1.335877 2.493754 3.618071 12 C 2.510817 1.332895 2.508108 3.765125 4.063557 13 H 4.266354 2.797985 2.131515 3.497689 4.508536 14 H 4.626784 3.497393 2.133285 2.770034 4.000346 15 H 3.518225 2.131047 2.813557 4.260328 4.748361 16 H 2.776080 2.129253 3.501126 4.613107 4.695631 17 S 2.684752 3.075634 2.662165 1.880849 2.675792 18 O 3.587379 4.318380 3.889723 2.688431 2.994843 19 O 1.446599 2.380004 2.873666 2.675868 2.885289 6 7 8 9 10 6 C 0.000000 7 H 2.216185 0.000000 8 H 3.361034 4.852696 0.000000 9 H 2.158326 4.342565 2.451630 0.000000 10 H 1.079933 2.501734 4.316946 2.599330 0.000000 11 C 4.153012 4.684980 2.672345 4.306814 5.149202 12 C 3.545798 2.707422 4.661373 5.037864 4.204407 13 H 4.842283 5.009066 3.752408 5.240593 5.779407 14 H 4.801629 5.610795 2.493633 4.487148 5.805580 15 H 4.437420 3.788607 4.987754 5.654921 5.133232 16 H 3.899741 2.518104 5.586624 5.671958 4.342175 17 S 3.011152 3.579904 2.491020 3.464220 3.959479 18 O 3.443058 4.382719 2.998643 3.423259 4.161742 19 O 2.405547 2.014371 3.670183 3.882878 3.185437 11 12 13 14 15 11 C 0.000000 12 C 3.028743 0.000000 13 H 1.080758 2.822198 0.000000 14 H 1.079790 4.107200 1.800364 0.000000 15 H 2.831006 1.081577 2.258079 3.863232 0.000000 16 H 4.108674 1.081421 3.858957 5.187333 1.803677 17 S 3.643769 4.301660 4.494354 3.981421 4.963882 18 O 4.879442 5.596313 5.818817 5.048773 6.323282 19 O 4.074452 3.414365 4.671195 4.773943 4.318720 16 17 18 19 16 H 0.000000 17 S 4.939420 0.000000 18 O 6.158647 1.456295 0.000000 19 O 3.735926 1.696953 2.611105 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 0.401732 -1.457390 -0.055166 2 6 0 1.526445 -0.428296 -0.185798 3 6 0 1.070680 0.939923 0.169951 4 6 0 -0.334553 0.960016 0.713199 5 6 0 -0.541118 -0.127378 1.716508 6 6 0 -0.171278 -1.361356 1.336229 7 1 0 0.676373 -2.481054 -0.378193 8 1 0 -0.656153 1.954012 1.072059 9 1 0 -1.002005 0.122775 2.664996 10 1 0 -0.277006 -2.260963 1.924263 11 6 0 1.799089 2.049832 0.021330 12 6 0 2.759103 -0.761646 -0.567949 13 1 0 2.804032 2.053679 -0.376305 14 1 0 1.450718 3.035571 0.291335 15 1 0 3.570051 -0.051705 -0.658255 16 1 0 3.051572 -1.771588 -0.820834 17 16 0 -1.369111 0.431232 -0.765879 18 8 0 -2.733943 0.270151 -0.284134 19 8 0 -0.612609 -1.067985 -1.010219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651814 0.9800491 0.8638627 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 351.2264844336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_pdt2_ex3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000248 0.000001 -0.000103 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) = -0.340880981407E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9990 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 0.000018731 0.000011400 0.000011665 2 6 -0.000001522 -0.000003690 -0.000004686 3 6 0.000000456 -0.000004659 -0.000005926 4 6 0.000003543 -0.000006474 0.000027981 5 6 0.000005682 0.000017531 -0.000012607 6 6 -0.000010148 -0.000009667 -0.000004506 7 1 0.000001451 -0.000000646 -0.000002659 8 1 -0.000000453 -0.000000554 -0.000002492 9 1 -0.000003202 -0.000002455 0.000002355 10 1 0.000000696 0.000002394 -0.000000749 11 6 0.000006168 0.000001799 0.000004943 12 6 -0.000006112 0.000001850 -0.000003661 13 1 -0.000000908 0.000001170 -0.000002362 14 1 -0.000001401 0.000001899 -0.000000721 15 1 -0.000000256 -0.000000731 0.000001815 16 1 0.000000791 -0.000000881 0.000003272 17 16 -0.000019157 -0.000014669 -0.000003523 18 8 0.000022499 0.000004380 -0.000007142 19 8 -0.000016857 0.000002003 -0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027981 RMS 0.000008292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024003 RMS 0.000003794 Search for a local minimum. Step number 6 out of a maximum of 114 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= -5.74D-08 DEPred=-4.54D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.75D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02001 0.02104 0.02918 0.02965 0.03057 Eigenvalues --- 0.03794 0.04963 0.05106 0.05403 0.06867 Eigenvalues --- 0.07888 0.08240 0.10568 0.11799 0.12307 Eigenvalues --- 0.14190 0.15983 0.15997 0.15999 0.16000 Eigenvalues --- 0.16004 0.16008 0.17802 0.20505 0.21315 Eigenvalues --- 0.24975 0.25051 0.28109 0.28680 0.30398 Eigenvalues --- 0.31433 0.32157 0.32817 0.33167 0.33893 Eigenvalues --- 0.35542 0.35806 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37450 0.51873 0.58409 0.59615 Eigenvalues --- 0.93840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.97517722D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11363 -0.08237 -0.07349 0.04144 0.00078 Iteration 1 RMS(Cart)= 0.00006751 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R2 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R3 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R4 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R5 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R6 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R7 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R8 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R9 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R10 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R11 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R12 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R13 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R14 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R15 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R16 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R17 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R19 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 R20 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 A1 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A2 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A3 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A4 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A5 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A6 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A7 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A8 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A9 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A10 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A11 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A12 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A13 1.94057 0.00000 0.00002 0.00003 0.00005 1.94061 A14 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A15 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A16 1.97855 0.00000 -0.00001 0.00003 0.00001 1.97856 A17 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A18 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A19 2.02695 0.00000 0.00000 0.00001 0.00002 2.02697 A20 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A21 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A22 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A23 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A24 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A25 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A26 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A31 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A32 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A33 1.94734 0.00000 0.00003 0.00000 0.00003 1.94738 A34 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 D1 -0.94720 0.00000 0.00006 0.00001 0.00006 -0.94714 D2 2.18688 0.00000 0.00007 -0.00008 0.00000 2.18688 D3 3.07082 0.00000 0.00005 -0.00003 0.00001 3.07084 D4 -0.07828 0.00000 0.00006 -0.00012 -0.00005 -0.07833 D5 1.09412 0.00000 0.00005 -0.00002 0.00002 1.09414 D6 -2.05498 0.00000 0.00006 -0.00010 -0.00004 -2.05502 D7 0.91329 0.00000 0.00001 -0.00008 -0.00007 0.91322 D8 -2.25702 0.00000 -0.00002 -0.00002 -0.00004 -2.25706 D9 -3.10949 0.00000 0.00001 -0.00005 -0.00004 -3.10952 D10 0.00339 0.00000 -0.00002 0.00001 -0.00001 0.00339 D11 -1.09565 -0.00001 0.00001 -0.00011 -0.00010 -1.09575 D12 2.01723 0.00000 -0.00002 -0.00005 -0.00007 2.01716 D13 -1.10930 0.00000 0.00012 0.00003 0.00015 -1.10916 D14 0.92470 0.00000 0.00014 0.00006 0.00020 0.92490 D15 3.06605 0.00000 0.00013 0.00003 0.00016 3.06621 D16 0.10879 0.00000 -0.00006 0.00005 -0.00001 0.10877 D17 -3.02034 0.00000 -0.00006 0.00007 0.00001 -3.02033 D18 -3.02501 0.00000 -0.00008 0.00014 0.00006 -3.02495 D19 0.12905 0.00000 -0.00007 0.00015 0.00008 0.12913 D20 -3.13192 0.00000 -0.00001 0.00010 0.00009 -3.13183 D21 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D22 0.00110 0.00000 0.00001 0.00001 0.00002 0.00112 D23 -3.13962 0.00000 0.00002 -0.00013 -0.00012 -3.13973 D24 0.78912 0.00000 0.00002 -0.00006 -0.00004 0.78908 D25 3.04620 0.00000 0.00003 0.00000 0.00003 3.04623 D26 -1.15232 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D27 -2.36461 0.00000 0.00002 -0.00008 -0.00006 -2.36467 D28 -0.10753 0.00000 0.00003 -0.00001 0.00001 -0.10752 D29 1.97713 0.00000 0.00000 -0.00003 -0.00004 1.97710 D30 -0.00203 0.00000 0.00004 0.00002 0.00005 -0.00197 D31 -3.13570 0.00000 -0.00003 0.00001 -0.00002 -3.13572 D32 -3.12997 0.00000 0.00005 0.00003 0.00008 -3.12990 D33 0.01954 0.00000 -0.00002 0.00003 0.00000 0.01954 D34 -0.88466 0.00000 0.00005 -0.00001 0.00004 -0.88462 D35 2.29475 0.00000 0.00005 0.00006 0.00011 2.29485 D36 3.13907 0.00000 0.00002 -0.00006 -0.00003 3.13904 D37 0.03529 0.00000 0.00002 0.00001 0.00004 0.03533 D38 1.04247 0.00000 0.00000 -0.00005 -0.00004 1.04242 D39 -2.06131 0.00000 0.00000 0.00002 0.00003 -2.06129 D40 3.02664 0.00000 0.00015 0.00003 0.00018 3.02682 D41 1.02079 0.00000 0.00012 0.00002 0.00014 1.02093 D42 0.99796 0.00000 0.00014 0.00002 0.00016 0.99812 D43 -1.00789 0.00000 0.00011 0.00001 0.00012 -1.00777 D44 -1.13322 0.00000 0.00013 0.00001 0.00014 -1.13308 D45 -3.13907 0.00000 0.00010 0.00000 0.00010 -3.13897 D46 0.00165 0.00000 -0.00005 0.00007 0.00002 0.00167 D47 -3.10904 0.00000 -0.00002 0.00001 -0.00001 -3.10905 D48 3.10259 0.00000 -0.00005 0.00000 -0.00006 3.10254 D49 -0.00809 0.00000 -0.00003 -0.00006 -0.00009 -0.00818 D50 0.06846 0.00000 -0.00017 -0.00003 -0.00020 0.06827 D51 -1.86684 0.00000 -0.00017 -0.00004 -0.00021 -1.86705 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000381 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-4.854573D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5301 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5078 -DE/DX = 0.0 ! ! R3 R(1,7) 1.108 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4466 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4854 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3329 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5067 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4939 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1046 -DE/DX = 0.0 ! ! R11 R(4,17) 1.8808 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3432 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0838 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0799 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0808 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0798 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0816 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0814 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,19) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.3786 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.475 -DE/DX = 0.0 ! ! A3 A(2,1,19) 106.1416 -DE/DX = 0.0 ! ! A4 A(6,1,7) 114.9652 -DE/DX = 0.0 ! ! A5 A(6,1,19) 109.0027 -DE/DX = 0.0 ! ! A6 A(7,1,19) 103.2986 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9343 -DE/DX = 0.0 ! ! A8 A(1,2,12) 122.4163 -DE/DX = 0.0 ! ! A9 A(3,2,12) 125.6478 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6318 -DE/DX = 0.0 ! ! A11 A(2,3,11) 124.8457 -DE/DX = 0.0 ! ! A12 A(4,3,11) 122.5186 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.1862 -DE/DX = 0.0 ! ! A14 A(3,4,8) 113.6192 -DE/DX = 0.0 ! ! A15 A(3,4,17) 103.0451 -DE/DX = 0.0 ! ! A16 A(5,4,8) 113.3624 -DE/DX = 0.0 ! ! A17 A(5,4,17) 104.3265 -DE/DX = 0.0 ! ! A18 A(8,4,17) 110.3841 -DE/DX = 0.0 ! ! A19 A(4,5,6) 116.1359 -DE/DX = 0.0 ! ! A20 A(4,5,9) 118.5909 -DE/DX = 0.0 ! ! A21 A(6,5,9) 125.2337 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1134 -DE/DX = 0.0 ! ! A23 A(1,6,10) 119.1182 -DE/DX = 0.0 ! ! A24 A(5,6,10) 125.7454 -DE/DX = 0.0 ! ! A25 A(3,11,13) 123.4292 -DE/DX = 0.0 ! ! A26 A(3,11,14) 123.6929 -DE/DX = 0.0 ! ! A27 A(13,11,14) 112.8765 -DE/DX = 0.0 ! ! A28 A(2,12,15) 123.5851 -DE/DX = 0.0 ! ! A29 A(2,12,16) 123.4164 -DE/DX = 0.0 ! ! A30 A(15,12,16) 112.9984 -DE/DX = 0.0 ! ! A31 A(4,17,18) 106.6462 -DE/DX = 0.0 ! ! A32 A(4,17,19) 96.6844 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5745 -DE/DX = 0.0 ! ! A34 A(1,19,17) 117.0874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.2705 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 125.2993 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9452 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) -4.485 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 62.6885 -DE/DX = 0.0 ! ! D6 D(19,1,2,12) -117.7418 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 52.3276 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -129.3176 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -178.1605 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.1944 -DE/DX = 0.0 ! ! D11 D(19,1,6,5) -62.776 -DE/DX = 0.0 ! ! D12 D(19,1,6,10) 115.5788 -DE/DX = 0.0 ! ! D13 D(2,1,19,17) -63.5584 -DE/DX = 0.0 ! ! D14 D(6,1,19,17) 52.9816 -DE/DX = 0.0 ! ! D15 D(7,1,19,17) 175.6716 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 6.233 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -173.0527 -DE/DX = 0.0 ! ! D18 D(12,2,3,4) -173.3201 -DE/DX = 0.0 ! ! D19 D(12,2,3,11) 7.3942 -DE/DX = 0.0 ! ! D20 D(1,2,12,15) -179.4459 -DE/DX = 0.0 ! ! D21 D(1,2,12,16) 0.6043 -DE/DX = 0.0 ! ! D22 D(3,2,12,15) 0.0629 -DE/DX = 0.0 ! ! D23 D(3,2,12,16) -179.8869 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 45.2132 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) 174.5343 -DE/DX = 0.0 ! ! D26 D(2,3,4,17) -66.0233 -DE/DX = 0.0 ! ! D27 D(11,3,4,5) -135.482 -DE/DX = 0.0 ! ! D28 D(11,3,4,8) -6.1609 -DE/DX = 0.0 ! ! D29 D(11,3,4,17) 113.2815 -DE/DX = 0.0 ! ! D30 D(2,3,11,13) -0.1162 -DE/DX = 0.0 ! ! D31 D(2,3,11,14) -179.6625 -DE/DX = 0.0 ! ! D32 D(4,3,11,13) -179.3343 -DE/DX = 0.0 ! ! D33 D(4,3,11,14) 1.1194 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -50.6872 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) 131.4792 -DE/DX = 0.0 ! ! D36 D(8,4,5,6) 179.8557 -DE/DX = 0.0 ! ! D37 D(8,4,5,9) 2.0222 -DE/DX = 0.0 ! ! D38 D(17,4,5,6) 59.729 -DE/DX = 0.0 ! ! D39 D(17,4,5,9) -118.1045 -DE/DX = 0.0 ! ! D40 D(3,4,17,18) 173.4139 -DE/DX = 0.0 ! ! D41 D(3,4,17,19) 58.4869 -DE/DX = 0.0 ! ! D42 D(5,4,17,18) 57.1789 -DE/DX = 0.0 ! ! D43 D(5,4,17,19) -57.7481 -DE/DX = 0.0 ! ! D44 D(8,4,17,18) -64.9287 -DE/DX = 0.0 ! ! D45 D(8,4,17,19) -179.8557 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) 0.0943 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) -178.1348 -DE/DX = 0.0 ! ! D48 D(9,5,6,1) 177.7653 -DE/DX = 0.0 ! ! D49 D(9,5,6,10) -0.4638 -DE/DX = 0.0 ! ! D50 D(4,17,19,1) 3.9227 -DE/DX = 0.0 ! ! D51 D(18,17,19,1) -106.9622 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186178 0.438118 -0.011965 2 6 0 1.283066 1.504828 -0.018715 3 6 0 0.793794 2.807094 0.501880 4 6 0 -0.608593 2.723815 1.046469 5 6 0 -0.781524 1.517392 1.910390 6 6 0 -0.381764 0.349035 1.381968 7 1 0 0.485610 -0.531039 -0.457762 8 1 0 -0.954008 3.657936 1.524320 9 1 0 -1.243730 1.638059 2.883236 10 1 0 -0.460971 -0.617890 1.856350 11 6 0 1.492323 3.945702 0.487940 12 6 0 2.521930 1.253131 -0.441174 13 1 0 2.494708 4.024445 0.091631 14 1 0 1.119891 4.881729 0.876648 15 1 0 3.313669 1.989971 -0.446089 16 1 0 2.839199 0.289529 -0.815719 17 16 0 -1.636873 2.351685 -0.483810 18 8 0 -2.994492 2.097189 -0.022403 19 8 0 -0.842976 0.913839 -0.910397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530058 0.000000 3 C 2.499055 1.485362 0.000000 4 C 2.641278 2.489762 1.506719 0.000000 5 C 2.407639 2.825621 2.475653 1.493895 0.000000 6 C 1.507828 2.463622 2.863310 2.409064 1.343166 7 H 1.107998 2.230124 3.486978 3.748875 3.377846 8 H 3.745320 3.467179 2.196390 1.104643 2.181910 9 H 3.444805 3.850164 3.344996 2.226202 1.083800 10 H 2.241552 3.326179 3.890956 3.441612 2.159885 11 C 3.776117 2.501670 1.335877 2.493754 3.618071 12 C 2.510817 1.332895 2.508108 3.765125 4.063557 13 H 4.266354 2.797985 2.131515 3.497689 4.508536 14 H 4.626784 3.497393 2.133285 2.770034 4.000346 15 H 3.518225 2.131047 2.813557 4.260328 4.748361 16 H 2.776080 2.129253 3.501126 4.613107 4.695631 17 S 2.684752 3.075634 2.662165 1.880849 2.675792 18 O 3.587379 4.318380 3.889723 2.688431 2.994843 19 O 1.446599 2.380004 2.873666 2.675868 2.885289 6 7 8 9 10 6 C 0.000000 7 H 2.216185 0.000000 8 H 3.361034 4.852696 0.000000 9 H 2.158326 4.342565 2.451630 0.000000 10 H 1.079933 2.501734 4.316946 2.599330 0.000000 11 C 4.153012 4.684980 2.672345 4.306814 5.149202 12 C 3.545798 2.707422 4.661373 5.037864 4.204407 13 H 4.842283 5.009066 3.752408 5.240593 5.779407 14 H 4.801629 5.610795 2.493633 4.487148 5.805580 15 H 4.437420 3.788607 4.987754 5.654921 5.133232 16 H 3.899741 2.518104 5.586624 5.671958 4.342175 17 S 3.011152 3.579904 2.491020 3.464220 3.959479 18 O 3.443058 4.382719 2.998643 3.423259 4.161742 19 O 2.405547 2.014371 3.670183 3.882878 3.185437 11 12 13 14 15 11 C 0.000000 12 C 3.028743 0.000000 13 H 1.080758 2.822198 0.000000 14 H 1.079790 4.107200 1.800364 0.000000 15 H 2.831006 1.081577 2.258079 3.863232 0.000000 16 H 4.108674 1.081421 3.858957 5.187333 1.803677 17 S 3.643769 4.301660 4.494354 3.981421 4.963882 18 O 4.879442 5.596313 5.818817 5.048773 6.323282 19 O 4.074452 3.414365 4.671195 4.773943 4.318720 16 17 18 19 16 H 0.000000 17 S 4.939420 0.000000 18 O 6.158647 1.456295 0.000000 19 O 3.735926 1.696953 2.611105 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 0.401732 -1.457390 -0.055166 2 6 0 1.526445 -0.428296 -0.185798 3 6 0 1.070680 0.939923 0.169951 4 6 0 -0.334553 0.960016 0.713199 5 6 0 -0.541118 -0.127378 1.716508 6 6 0 -0.171278 -1.361356 1.336229 7 1 0 0.676373 -2.481054 -0.378193 8 1 0 -0.656153 1.954012 1.072059 9 1 0 -1.002005 0.122775 2.664996 10 1 0 -0.277006 -2.260963 1.924263 11 6 0 1.799089 2.049832 0.021330 12 6 0 2.759103 -0.761646 -0.567949 13 1 0 2.804032 2.053679 -0.376305 14 1 0 1.450718 3.035571 0.291335 15 1 0 3.570051 -0.051705 -0.658255 16 1 0 3.051572 -1.771588 -0.820834 17 16 0 -1.369111 0.431232 -0.765879 18 8 0 -2.733943 0.270151 -0.284134 19 8 0 -0.612609 -1.067985 -1.010219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651814 0.9800491 0.8638627 ********************************************************************** 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 2 1PX -0.05909 0.01478 -0.15980 -0.05484 -0.11657 3 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 4 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 5 2 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 6 1PX -0.07403 0.06128 -0.08509 -0.13130 -0.07639 7 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 8 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 9 3 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 10 1PX -0.06385 0.00892 -0.05182 -0.14817 -0.02925 11 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 12 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 13 4 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 14 1PX -0.01906 -0.09729 -0.08572 -0.03626 0.06454 15 1PY -0.08809 0.05442 -0.02947 -0.08458 0.06841 16 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 17 5 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 18 1PX 0.02100 -0.05278 -0.02047 0.02673 -0.01939 19 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 20 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 21 6 C 1S 0.19182 -0.22663 0.03510 0.32564 -0.27034 22 1PX -0.00322 -0.02632 -0.00756 -0.05053 -0.03510 23 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 24 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 25 7 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 26 8 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 27 9 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 28 10 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 29 11 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 30 1PX -0.02878 0.03201 0.06469 -0.01052 -0.08161 31 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 32 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 33 12 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 34 1PX -0.03465 0.07585 0.05063 0.09909 0.09131 35 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 36 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 37 13 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 38 14 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 39 15 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 40 16 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 41 17 S 1S 0.52269 0.27361 0.01954 -0.04698 0.11103 42 1PX -0.08337 -0.28343 0.07701 0.04394 0.16378 43 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 44 1PZ 0.16693 0.05746 -0.05581 0.06087 -0.00884 45 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 46 1D+1 -0.01771 -0.03897 -0.00027 0.01642 0.01567 47 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 48 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 49 1D-2 -0.00323 0.01223 -0.02175 0.00748 -0.01317 50 18 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 51 1PX 0.22868 0.20497 -0.02712 -0.02811 -0.02795 52 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 53 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 54 19 O 1S 0.30179 -0.20407 0.59898 -0.29475 0.33258 55 1PX 0.00402 -0.12759 0.06046 -0.04014 -0.06341 56 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 57 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.29279 -0.28844 -0.08205 -0.18977 -0.09896 2 1PX -0.07887 -0.10307 0.06627 0.00961 -0.18830 3 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 4 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 5 2 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 6 1PX -0.15767 0.24772 -0.08041 -0.08796 0.09505 7 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 8 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 9 3 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 10 1PX 0.14670 0.18740 0.07824 0.05657 -0.16082 11 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 12 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 13 4 C 1S -0.27641 -0.22369 -0.27463 -0.11328 0.12885 14 1PX 0.08633 -0.05706 0.04161 0.16736 0.20625 15 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 16 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 17 5 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 18 1PX 0.03159 -0.02414 0.05198 0.03121 0.09242 19 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 20 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 21 6 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 22 1PX 0.04012 -0.11783 0.02916 -0.04022 0.01297 23 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 24 1PZ -0.07410 0.19262 0.01257 0.11008 0.00825 25 7 H 1S 0.14705 -0.13479 -0.11552 -0.16332 -0.03239 26 8 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 27 9 H 1S -0.06128 0.17648 -0.14310 0.09847 -0.19451 28 10 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 29 11 C 1S 0.37971 0.24374 -0.05581 -0.21316 -0.22149 30 1PX -0.01246 0.06670 0.01653 -0.02791 -0.19161 31 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 32 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 33 12 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 34 1PX 0.02444 0.06895 -0.06561 -0.11171 0.22108 35 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 36 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 37 13 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 38 14 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 39 15 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 40 16 H 1S -0.13681 0.12210 -0.12063 -0.16561 0.14046 41 17 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 42 1PX 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0.00000 0.83486 38 14 H 1S 0.00000 0.00000 0.83819 39 15 H 1S 0.00000 0.00000 0.00000 0.84058 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84101 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.85309 42 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0.83068 29 11 C 1S 1.12111 30 1PX 1.11305 31 1PY 1.07411 32 1PZ 1.07628 33 12 C 1S 1.12098 34 1PX 1.04353 35 1PY 1.14181 36 1PZ 1.01453 37 13 H 1S 0.83486 38 14 H 1S 0.83819 39 15 H 1S 0.84058 40 16 H 1S 0.84101 41 17 S 1S 1.85309 42 1PX 0.73960 43 1PY 0.81735 44 1PZ 1.03851 45 1D 0 0.04855 46 1D+1 0.09433 47 1D-1 0.02514 48 1D+2 0.08312 49 1D-2 0.11280 50 18 O 1S 1.88290 51 1PX 1.34887 52 1PY 1.68104 53 1PZ 1.74679 54 19 O 1S 1.87966 55 1PX 1.57570 56 1PY 1.55202 57 1PZ 1.56532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.838369 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047431 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909697 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.422855 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.062008 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269315 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850706 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845601 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830683 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384550 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.320847 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834863 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838194 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840579 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841006 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659602 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572709 Mulliken charges: 1 1 C 0.161631 2 C -0.047431 3 C 0.090303 4 C -0.422855 5 C -0.062008 6 C -0.269315 7 H 0.149294 8 H 0.181509 9 H 0.154399 10 H 0.169317 11 C -0.384550 12 C -0.320847 13 H 0.165137 14 H 0.161806 15 H 0.159421 16 H 0.158994 17 S 1.187507 18 O -0.659602 19 O -0.572709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310925 2 C -0.047431 3 C 0.090303 4 C -0.241346 5 C 0.092391 6 C -0.099998 11 C -0.057606 12 C -0.002433 17 S 1.187507 18 O -0.659602 19 O -0.572709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264844336D+02 E-N=-6.304227898547D+02 KE=-3.450288767321D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984345 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992852 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744228 10 O -0.712849 -0.711307 11 O -0.646213 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549657 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499922 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417370 22 O -0.474129 -0.393866 23 O -0.455969 -0.424271 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209515 33 V 0.030733 -0.194078 34 V 0.046162 -0.141402 35 V 0.055584 -0.241853 36 V 0.111772 -0.209994 37 V 0.114562 -0.160629 38 V 0.126667 -0.216765 39 V 0.130980 -0.218812 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243538 44 V 0.194562 -0.178989 45 V 0.198108 -0.200294 46 V 0.202617 -0.147601 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218998 51 V 0.213821 -0.220637 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288767321D+01 1|1| IMPERIAL COLLEGE-CHWS-132|FOpt|RPM6|ZDO|C8H8O2S1|JHT114|08-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l, gfprint||Title Card Required||0,1|C,0.1861782363,0.4381183703,-0.01 19647831|C,1.2830658418,1.5048282402,-0.0187146289|C,0.7937941288,2.80 7093543,0.5018802308|C,-0.6085926211,2.7238148254,1.0464691055|C,-0.78 15239849,1.5173917586,1.9103902972|C,-0.3817644585,0.3490349319,1.3819 684301|H,0.4856100814,-0.5310388272,-0.4577622377|H,-0.9540077539,3.65 79358938,1.5243203877|H,-1.2437304883,1.6380592481,2.883235558|H,-0.46 09708664,-0.6178903902,1.8563498307|C,1.4923227258,3.945702318,0.48793 97224|C,2.521930203,1.2531309036,-0.4411739702|H,2.4947082268,4.024444 5801,0.0916311304|H,1.1198913965,4.8817292428,0.8766480374|H,3.3136691 233,1.9899708941,-0.4460887885|H,2.8391993384,0.289529036,-0.815718653 5|S,-1.6368728358,2.3516854782,-0.4838097275|O,-2.9944918702,2.0971889 915,-0.0224032818|O,-0.842976443,0.913839012,-0.9103966591||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.712e-009|RMSF=8.292e-006 |Dipole=1.4275657,0.4470162,0.2615778|PG=C01 [X(C8H8O2S1)]||@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 21:57:51 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_pdt2_ex3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1861782363,0.4381183703,-0.0119647831 C,0,1.2830658418,1.5048282402,-0.0187146289 C,0,0.7937941288,2.807093543,0.5018802308 C,0,-0.6085926211,2.7238148254,1.0464691055 C,0,-0.7815239849,1.5173917586,1.9103902972 C,0,-0.3817644585,0.3490349319,1.3819684301 H,0,0.4856100814,-0.5310388272,-0.4577622377 H,0,-0.9540077539,3.6579358938,1.5243203877 H,0,-1.2437304883,1.6380592481,2.883235558 H,0,-0.4609708664,-0.6178903902,1.8563498307 C,0,1.4923227258,3.945702318,0.4879397224 C,0,2.521930203,1.2531309036,-0.4411739702 H,0,2.4947082268,4.0244445801,0.0916311304 H,0,1.1198913965,4.8817292428,0.8766480374 H,0,3.3136691233,1.9899708941,-0.4460887885 H,0,2.8391993384,0.289529036,-0.8157186535 S,0,-1.6368728358,2.3516854782,-0.4838097275 O,0,-2.9944918702,2.0971889915,-0.0224032818 O,0,-0.842976443,0.913839012,-0.9103966591 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5301 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5078 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.108 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.4466 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4854 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.3329 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5067 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.3359 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4939 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.1046 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.8808 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3432 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0838 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.697 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.3786 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 114.475 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 106.1416 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 114.9652 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 109.0027 calculate D2E/DX2 analytically ! ! A6 A(7,1,19) 103.2986 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9343 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 122.4163 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 125.6478 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.6318 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 124.8457 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 122.5186 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.1862 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 113.6192 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 103.0451 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 113.3624 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 104.3265 calculate D2E/DX2 analytically ! ! A18 A(8,4,17) 110.3841 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 116.1359 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 118.5909 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 125.2337 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 115.1134 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 119.1182 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 125.7454 calculate D2E/DX2 analytically ! ! A25 A(3,11,13) 123.4292 calculate D2E/DX2 analytically ! ! A26 A(3,11,14) 123.6929 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 112.8765 calculate D2E/DX2 analytically ! ! A28 A(2,12,15) 123.5851 calculate D2E/DX2 analytically ! ! A29 A(2,12,16) 123.4164 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 112.9984 calculate D2E/DX2 analytically ! ! A31 A(4,17,18) 106.6462 calculate D2E/DX2 analytically ! ! A32 A(4,17,19) 96.6844 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.5745 calculate D2E/DX2 analytically ! ! A34 A(1,19,17) 117.0874 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.2705 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 125.2993 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9452 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) -4.485 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 62.6885 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,12) -117.7418 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 52.3276 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -129.3176 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -178.1605 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.1944 calculate D2E/DX2 analytically ! ! D11 D(19,1,6,5) -62.776 calculate D2E/DX2 analytically ! ! D12 D(19,1,6,10) 115.5788 calculate D2E/DX2 analytically ! ! D13 D(2,1,19,17) -63.5584 calculate D2E/DX2 analytically ! ! D14 D(6,1,19,17) 52.9816 calculate D2E/DX2 analytically ! ! D15 D(7,1,19,17) 175.6716 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 6.233 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) -173.0527 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,4) -173.3201 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,11) 7.3942 calculate D2E/DX2 analytically ! ! D20 D(1,2,12,15) -179.4459 calculate D2E/DX2 analytically ! ! D21 D(1,2,12,16) 0.6043 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,15) 0.0629 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,16) -179.8869 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) 45.2132 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,8) 174.5343 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,17) -66.0233 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,5) -135.482 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,8) -6.1609 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,17) 113.2815 calculate D2E/DX2 analytically ! ! D30 D(2,3,11,13) -0.1162 calculate D2E/DX2 analytically ! ! D31 D(2,3,11,14) -179.6625 calculate D2E/DX2 analytically ! ! D32 D(4,3,11,13) -179.3343 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,14) 1.1194 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -50.6872 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,9) 131.4792 calculate D2E/DX2 analytically ! ! D36 D(8,4,5,6) 179.8557 calculate D2E/DX2 analytically ! ! D37 D(8,4,5,9) 2.0222 calculate D2E/DX2 analytically ! ! D38 D(17,4,5,6) 59.729 calculate D2E/DX2 analytically ! ! D39 D(17,4,5,9) -118.1045 calculate D2E/DX2 analytically ! ! D40 D(3,4,17,18) 173.4139 calculate D2E/DX2 analytically ! ! D41 D(3,4,17,19) 58.4869 calculate D2E/DX2 analytically ! ! D42 D(5,4,17,18) 57.1789 calculate D2E/DX2 analytically ! ! D43 D(5,4,17,19) -57.7481 calculate D2E/DX2 analytically ! ! D44 D(8,4,17,18) -64.9287 calculate D2E/DX2 analytically ! ! D45 D(8,4,17,19) -179.8557 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) 0.0943 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) -178.1348 calculate D2E/DX2 analytically ! ! D48 D(9,5,6,1) 177.7653 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,10) -0.4638 calculate D2E/DX2 analytically ! ! D50 D(4,17,19,1) 3.9227 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,1) -106.9622 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 0.186178 0.438118 -0.011965 2 6 0 1.283066 1.504828 -0.018715 3 6 0 0.793794 2.807094 0.501880 4 6 0 -0.608593 2.723815 1.046469 5 6 0 -0.781524 1.517392 1.910390 6 6 0 -0.381764 0.349035 1.381968 7 1 0 0.485610 -0.531039 -0.457762 8 1 0 -0.954008 3.657936 1.524320 9 1 0 -1.243730 1.638059 2.883236 10 1 0 -0.460971 -0.617890 1.856350 11 6 0 1.492323 3.945702 0.487940 12 6 0 2.521930 1.253131 -0.441174 13 1 0 2.494708 4.024445 0.091631 14 1 0 1.119891 4.881729 0.876648 15 1 0 3.313669 1.989971 -0.446089 16 1 0 2.839199 0.289529 -0.815719 17 16 0 -1.636873 2.351685 -0.483810 18 8 0 -2.994492 2.097189 -0.022403 19 8 0 -0.842976 0.913839 -0.910397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530058 0.000000 3 C 2.499055 1.485362 0.000000 4 C 2.641278 2.489762 1.506719 0.000000 5 C 2.407639 2.825621 2.475653 1.493895 0.000000 6 C 1.507828 2.463622 2.863310 2.409064 1.343166 7 H 1.107998 2.230124 3.486978 3.748875 3.377846 8 H 3.745320 3.467179 2.196390 1.104643 2.181910 9 H 3.444805 3.850164 3.344996 2.226202 1.083800 10 H 2.241552 3.326179 3.890956 3.441612 2.159885 11 C 3.776117 2.501670 1.335877 2.493754 3.618071 12 C 2.510817 1.332895 2.508108 3.765125 4.063557 13 H 4.266354 2.797985 2.131515 3.497689 4.508536 14 H 4.626784 3.497393 2.133285 2.770034 4.000346 15 H 3.518225 2.131047 2.813557 4.260328 4.748361 16 H 2.776080 2.129253 3.501126 4.613107 4.695631 17 S 2.684752 3.075634 2.662165 1.880849 2.675792 18 O 3.587379 4.318380 3.889723 2.688431 2.994843 19 O 1.446599 2.380004 2.873666 2.675868 2.885289 6 7 8 9 10 6 C 0.000000 7 H 2.216185 0.000000 8 H 3.361034 4.852696 0.000000 9 H 2.158326 4.342565 2.451630 0.000000 10 H 1.079933 2.501734 4.316946 2.599330 0.000000 11 C 4.153012 4.684980 2.672345 4.306814 5.149202 12 C 3.545798 2.707422 4.661373 5.037864 4.204407 13 H 4.842283 5.009066 3.752408 5.240593 5.779407 14 H 4.801629 5.610795 2.493633 4.487148 5.805580 15 H 4.437420 3.788607 4.987754 5.654921 5.133232 16 H 3.899741 2.518104 5.586624 5.671958 4.342175 17 S 3.011152 3.579904 2.491020 3.464220 3.959479 18 O 3.443058 4.382719 2.998643 3.423259 4.161742 19 O 2.405547 2.014371 3.670183 3.882878 3.185437 11 12 13 14 15 11 C 0.000000 12 C 3.028743 0.000000 13 H 1.080758 2.822198 0.000000 14 H 1.079790 4.107200 1.800364 0.000000 15 H 2.831006 1.081577 2.258079 3.863232 0.000000 16 H 4.108674 1.081421 3.858957 5.187333 1.803677 17 S 3.643769 4.301660 4.494354 3.981421 4.963882 18 O 4.879442 5.596313 5.818817 5.048773 6.323282 19 O 4.074452 3.414365 4.671195 4.773943 4.318720 16 17 18 19 16 H 0.000000 17 S 4.939420 0.000000 18 O 6.158647 1.456295 0.000000 19 O 3.735926 1.696953 2.611105 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 0.401732 -1.457390 -0.055166 2 6 0 1.526445 -0.428296 -0.185798 3 6 0 1.070680 0.939923 0.169951 4 6 0 -0.334553 0.960016 0.713199 5 6 0 -0.541118 -0.127378 1.716508 6 6 0 -0.171278 -1.361356 1.336229 7 1 0 0.676373 -2.481054 -0.378193 8 1 0 -0.656153 1.954012 1.072059 9 1 0 -1.002005 0.122775 2.664996 10 1 0 -0.277006 -2.260963 1.924263 11 6 0 1.799089 2.049832 0.021330 12 6 0 2.759103 -0.761646 -0.567949 13 1 0 2.804032 2.053679 -0.376305 14 1 0 1.450718 3.035571 0.291335 15 1 0 3.570051 -0.051705 -0.658255 16 1 0 3.051572 -1.771588 -0.820834 17 16 0 -1.369111 0.431232 -0.765879 18 8 0 -2.733943 0.270151 -0.284134 19 8 0 -0.612609 -1.067985 -1.010219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651814 0.9800491 0.8638627 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.759164097812 -2.754068068022 -0.104248838430 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.884562452374 -0.809361545567 -0.351108081644 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 2.023292108609 1.776196382250 0.321161670243 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.632213065873 1.814166740103 1.347750912037 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 -1.022564248061 -0.240708813435 3.243729641272 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 -0.323668170759 -2.572589353922 2.525107519590 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 1.278159007868 -4.688511853469 -0.714680406797 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 -1.239949894884 3.692547302146 2.025897647199 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 -1.893514459784 0.232011000227 5.036112981246 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.523465936407 -4.272601225158 3.636330322176 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 C11 Shell 11 SP 6 bf 29 - 32 3.399785531793 3.873620891458 0.040307739784 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 C12 Shell 12 SP 6 bf 33 - 36 5.213949119899 -1.439302230677 -1.073268818042 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 H13 Shell 13 S 6 bf 37 - 37 5.298851607337 3.880891232059 -0.711112902633 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 2.741460602368 5.736397135349 0.550543469731 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 6.746418169789 -0.097707731862 -1.243921964675 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.766635940255 -3.347816090425 -1.551152095791 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 S17 Shell 17 SPD 6 bf 41 - 49 -2.587244132698 0.814910925033 -1.447301519038 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 O18 Shell 18 SP 6 bf 50 - 53 -5.166404416219 0.510511029210 -0.536936104468 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 O19 Shell 19 SP 6 bf 54 - 57 -1.157662567296 -2.018199602026 -1.909036797370 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264844336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\2nd butadiene site\jht_2nd_endo_pdt2_ex3.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) = -0.340880981402E-01 A.U. after 2 cycles NFock= 1 Conv=0.73D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 2 1PX -0.05909 0.01478 -0.15980 -0.05484 -0.11657 3 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 4 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 5 2 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 6 1PX -0.07403 0.06128 -0.08509 -0.13130 -0.07639 7 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 8 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 9 3 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 10 1PX -0.06385 0.00892 -0.05182 -0.14817 -0.02925 11 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 12 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 13 4 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 14 1PX -0.01906 -0.09729 -0.08572 -0.03626 0.06454 15 1PY -0.08809 0.05442 -0.02947 -0.08458 0.06841 16 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 17 5 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 18 1PX 0.02100 -0.05278 -0.02047 0.02673 -0.01939 19 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 20 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 21 6 C 1S 0.19182 -0.22663 0.03510 0.32564 -0.27034 22 1PX -0.00322 -0.02632 -0.00756 -0.05053 -0.03510 23 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 24 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 25 7 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 26 8 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 27 9 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 28 10 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 29 11 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 30 1PX -0.02878 0.03201 0.06469 -0.01052 -0.08161 31 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 32 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 33 12 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 34 1PX -0.03465 0.07585 0.05063 0.09909 0.09131 35 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 36 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 37 13 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 38 14 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 39 15 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 40 16 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 41 17 S 1S 0.52269 0.27361 0.01954 -0.04698 0.11103 42 1PX -0.08337 -0.28343 0.07701 0.04394 0.16378 43 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 44 1PZ 0.16693 0.05746 -0.05581 0.06087 -0.00884 45 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 46 1D+1 -0.01771 -0.03897 -0.00027 0.01642 0.01567 47 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 48 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 49 1D-2 -0.00323 0.01223 -0.02175 0.00748 -0.01317 50 18 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 51 1PX 0.22868 0.20497 -0.02712 -0.02811 -0.02795 52 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 53 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 54 19 O 1S 0.30179 -0.20407 0.59898 -0.29475 0.33258 55 1PX 0.00402 -0.12759 0.06046 -0.04014 -0.06341 56 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 57 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.29279 -0.28844 -0.08205 -0.18977 -0.09896 2 1PX -0.07887 -0.10307 0.06627 0.00961 -0.18830 3 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 4 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 5 2 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 6 1PX -0.15767 0.24772 -0.08041 -0.08796 0.09505 7 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 8 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 9 3 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 10 1PX 0.14670 0.18740 0.07824 0.05657 -0.16082 11 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 12 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 13 4 C 1S -0.27641 -0.22369 -0.27463 -0.11328 0.12885 14 1PX 0.08633 -0.05706 0.04161 0.16736 0.20625 15 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 16 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 17 5 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 18 1PX 0.03159 -0.02414 0.05198 0.03121 0.09242 19 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 20 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 21 6 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 22 1PX 0.04012 -0.11783 0.02916 -0.04022 0.01297 23 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 24 1PZ -0.07410 0.19262 0.01257 0.11008 0.00825 25 7 H 1S 0.14705 -0.13479 -0.11552 -0.16332 -0.03239 26 8 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 27 9 H 1S -0.06128 0.17648 -0.14310 0.09847 -0.19451 28 10 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 29 11 C 1S 0.37971 0.24374 -0.05581 -0.21316 -0.22149 30 1PX -0.01246 0.06670 0.01653 -0.02791 -0.19161 31 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 32 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 33 12 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 34 1PX 0.02444 0.06895 -0.06561 -0.11171 0.22108 35 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 36 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 37 13 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 38 14 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 39 15 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 40 16 H 1S -0.13681 0.12210 -0.12063 -0.16561 0.14046 41 17 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 42 1PX -0.16887 -0.03472 0.10901 -0.10080 -0.00107 43 1PY 0.01820 -0.13262 -0.11651 -0.06664 0.01444 44 1PZ -0.03874 -0.08170 -0.07736 -0.07577 -0.00505 45 1D 0 -0.01038 -0.01008 -0.01471 -0.01360 -0.00692 46 1D+1 -0.02123 -0.01483 0.00219 -0.01821 0.00637 47 1D-1 -0.01634 0.00044 0.00565 -0.00819 0.00364 48 1D+2 0.02558 -0.01898 -0.02349 0.01422 0.00061 49 1D-2 0.01060 -0.01613 -0.02072 -0.00411 0.00954 50 18 O 1S 0.27959 0.00281 -0.28155 0.32029 0.14415 51 1PX -0.01297 -0.00863 0.08991 -0.11358 -0.08424 52 1PY 0.00528 -0.03294 -0.03129 -0.02777 -0.00530 53 1PZ -0.02135 -0.01559 -0.04910 0.00225 0.01447 54 19 O 1S -0.02162 0.25518 -0.15807 0.17976 0.10766 55 1PX 0.11513 -0.15460 -0.21129 0.02746 -0.07187 56 1PY -0.16594 0.06510 0.29357 -0.04031 -0.08590 57 1PZ 0.07868 -0.06875 -0.03667 -0.06881 -0.00430 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 1 1 C 1S 0.00126 -0.01551 -0.11531 -0.14878 0.06308 2 1PX -0.25006 0.19379 -0.13711 0.00345 0.13983 3 1PY 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0.00000 0.83486 38 14 H 1S 0.00000 0.00000 0.83819 39 15 H 1S 0.00000 0.00000 0.00000 0.84058 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84101 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.85309 42 1PX 0.00000 0.73960 43 1PY 0.00000 0.00000 0.81735 44 1PZ 0.00000 0.00000 0.00000 1.03851 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.04855 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09433 47 1D-1 0.00000 0.02514 48 1D+2 0.00000 0.00000 0.08312 49 1D-2 0.00000 0.00000 0.00000 0.11280 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88290 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.34887 52 1PY 0.00000 1.68104 53 1PZ 0.00000 0.00000 1.74679 54 19 O 1S 0.00000 0.00000 0.00000 1.87966 55 1PX 0.00000 0.00000 0.00000 0.00000 1.57570 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.55202 57 1PZ 0.00000 1.56532 Gross orbital populations: 1 1 1 C 1S 1.09977 2 1PX 0.84780 3 1PY 1.01796 4 1PZ 0.87284 5 2 C 1S 1.11194 6 1PX 0.97879 7 1PY 0.97446 8 1PZ 0.98225 9 3 C 1S 1.08865 10 1PX 0.92467 11 1PY 0.94867 12 1PZ 0.94771 13 4 C 1S 1.13461 14 1PX 1.06556 15 1PY 1.11641 16 1PZ 1.10627 17 5 C 1S 1.11027 18 1PX 0.97525 19 1PY 0.95439 20 1PZ 1.02210 21 6 C 1S 1.12567 22 1PX 1.05461 23 1PY 1.05705 24 1PZ 1.03199 25 7 H 1S 0.85071 26 8 H 1S 0.81849 27 9 H 1S 0.84560 28 10 H 1S 0.83068 29 11 C 1S 1.12111 30 1PX 1.11305 31 1PY 1.07411 32 1PZ 1.07628 33 12 C 1S 1.12098 34 1PX 1.04353 35 1PY 1.14181 36 1PZ 1.01453 37 13 H 1S 0.83486 38 14 H 1S 0.83819 39 15 H 1S 0.84058 40 16 H 1S 0.84101 41 17 S 1S 1.85309 42 1PX 0.73960 43 1PY 0.81735 44 1PZ 1.03851 45 1D 0 0.04855 46 1D+1 0.09433 47 1D-1 0.02514 48 1D+2 0.08312 49 1D-2 0.11280 50 18 O 1S 1.88290 51 1PX 1.34887 52 1PY 1.68104 53 1PZ 1.74679 54 19 O 1S 1.87966 55 1PX 1.57570 56 1PY 1.55202 57 1PZ 1.56532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.838369 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047431 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909697 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.422855 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.062008 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269315 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850706 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845601 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830683 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384550 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.320847 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834863 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838194 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840579 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841006 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659602 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572709 Mulliken charges: 1 1 C 0.161631 2 C -0.047431 3 C 0.090303 4 C -0.422855 5 C -0.062008 6 C -0.269315 7 H 0.149294 8 H 0.181509 9 H 0.154399 10 H 0.169317 11 C -0.384550 12 C -0.320847 13 H 0.165137 14 H 0.161806 15 H 0.159421 16 H 0.158994 17 S 1.187507 18 O -0.659602 19 O -0.572709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310925 2 C -0.047431 3 C 0.090303 4 C -0.241346 5 C 0.092391 6 C -0.099998 11 C -0.057606 12 C -0.002433 17 S 1.187507 18 O -0.659602 19 O -0.572709 APT charges: 1 1 C 0.368123 2 C -0.057781 3 C 0.227688 4 C -0.587319 5 C 0.005143 6 C -0.387701 7 H 0.105456 8 H 0.174033 9 H 0.172483 10 H 0.204253 11 C -0.514757 12 C -0.411255 13 H 0.186285 14 H 0.210540 15 H 0.174688 16 H 0.206537 17 S 1.476253 18 O -0.775104 19 O -0.777550 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.473578 2 C -0.057781 3 C 0.227688 4 C -0.413286 5 C 0.177626 6 C -0.183448 11 C -0.117933 12 C -0.030031 17 S 1.476253 18 O -0.775104 19 O -0.777550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264844336D+02 E-N=-6.304227898107D+02 KE=-3.450288767270D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984345 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744228 10 O -0.712849 -0.711307 11 O -0.646213 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549657 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499922 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417370 22 O -0.474129 -0.393866 23 O -0.455969 -0.424271 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209515 33 V 0.030733 -0.194078 34 V 0.046162 -0.141402 35 V 0.055584 -0.241853 36 V 0.111772 -0.209994 37 V 0.114562 -0.160629 38 V 0.126667 -0.216765 39 V 0.130980 -0.218812 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243538 44 V 0.194562 -0.178989 45 V 0.198108 -0.200294 46 V 0.202617 -0.147601 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218998 51 V 0.213821 -0.220637 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288767270D+01 Exact polarizability: 118.140 -7.060 107.593 -5.891 8.024 57.159 Approx polarizability: 88.057 -8.803 85.171 -7.798 8.351 44.199 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 --- -0.6233 -0.2311 -0.1786 0.6630 0.9576 1.2817 Low frequencies --- 61.5195 114.7514 173.0965 Diagonal vibrational polarizability: 21.1069590 26.0209794 22.2791816 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 -- 61.5195 114.7514 173.0965 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5004 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.09 -0.03 0.06 -0.05 0.03 0.00 -0.10 2 6 -0.03 0.02 -0.04 0.02 0.00 -0.01 0.01 0.03 -0.10 3 6 0.01 0.01 0.05 0.07 0.02 -0.03 -0.01 0.02 -0.09 4 6 -0.02 0.02 -0.03 0.02 0.11 -0.15 -0.02 -0.03 -0.12 5 6 -0.03 0.07 0.02 -0.03 0.16 -0.10 0.13 -0.01 -0.06 6 6 0.02 0.06 0.09 -0.09 0.13 -0.07 0.20 0.00 -0.03 7 1 0.03 -0.02 0.16 -0.07 0.03 0.00 0.06 0.01 -0.12 8 1 -0.05 0.03 -0.10 0.04 0.14 -0.22 -0.06 -0.03 -0.14 9 1 -0.04 0.11 0.00 -0.03 0.21 -0.12 0.20 0.01 -0.03 10 1 0.04 0.09 0.14 -0.15 0.15 -0.05 0.35 0.03 0.03 11 6 0.09 -0.01 0.26 0.22 -0.05 0.19 0.06 0.01 0.18 12 6 -0.10 0.06 -0.30 0.02 -0.08 0.06 0.10 0.02 0.21 13 1 0.13 -0.02 0.36 0.28 -0.13 0.36 0.11 0.03 0.30 14 1 0.11 -0.03 0.34 0.28 -0.03 0.22 0.06 -0.02 0.28 15 1 -0.13 0.08 -0.45 0.06 -0.12 0.08 0.12 0.03 0.37 16 1 -0.13 0.07 -0.38 -0.03 -0.10 0.09 0.17 0.02 0.30 17 16 0.03 -0.05 -0.04 -0.11 -0.03 -0.02 -0.10 -0.08 -0.04 18 8 0.00 0.02 -0.10 0.01 -0.31 0.26 -0.10 0.25 0.05 19 8 -0.02 -0.10 0.09 0.06 0.10 -0.13 -0.15 -0.12 0.05 4 5 6 A A A Frequencies -- 217.1308 288.5257 300.3965 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7620 10.7119 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.06 -0.14 -0.01 -0.09 0.01 0.01 0.03 2 6 -0.04 0.00 -0.07 -0.18 0.08 -0.10 0.04 -0.01 0.02 3 6 -0.01 0.01 -0.04 -0.02 0.11 -0.03 0.00 -0.02 -0.01 4 6 0.00 0.02 0.06 0.03 0.04 0.03 -0.03 -0.03 -0.04 5 6 0.23 0.03 0.11 0.08 0.02 0.02 0.06 0.02 0.03 6 6 0.18 0.04 0.05 -0.07 0.00 -0.06 0.08 0.02 0.05 7 1 -0.13 0.03 -0.10 -0.01 0.00 -0.02 -0.04 0.00 0.03 8 1 0.05 0.02 0.10 -0.08 0.01 0.03 -0.05 -0.03 -0.06 9 1 0.47 0.04 0.23 0.22 0.03 0.08 0.15 0.06 0.07 10 1 0.36 0.05 0.10 -0.13 -0.01 -0.10 0.20 0.04 0.10 11 6 0.06 -0.03 0.05 -0.12 0.19 0.07 -0.19 0.11 0.08 12 6 -0.03 -0.10 0.08 -0.16 -0.06 0.11 -0.04 -0.25 -0.04 13 1 0.06 -0.07 0.04 -0.15 0.35 -0.01 -0.16 0.34 0.16 14 1 0.13 -0.03 0.12 -0.20 0.11 0.26 -0.41 0.03 0.10 15 1 0.04 -0.17 0.15 -0.06 -0.16 0.22 0.09 -0.42 -0.16 16 1 -0.09 -0.13 0.13 -0.23 -0.10 0.16 -0.27 -0.33 0.01 17 16 -0.03 0.13 0.05 0.20 0.03 -0.06 -0.02 -0.01 -0.03 18 8 -0.11 -0.29 -0.34 0.29 -0.11 0.15 -0.01 0.05 0.02 19 8 -0.13 0.05 0.05 -0.23 -0.23 -0.03 0.12 0.09 -0.07 7 8 9 A A A Frequencies -- 349.0633 362.3153 394.3631 Red. masses -- 3.9286 4.6306 2.7057 Frc consts -- 0.2820 0.3581 0.2479 IR Inten -- 8.4720 12.1472 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.00 0.05 0.07 -0.03 0.03 0.05 -0.02 2 6 -0.11 -0.02 0.05 0.02 0.13 0.01 -0.06 0.12 0.06 3 6 -0.07 0.00 0.03 0.11 0.16 0.03 -0.06 0.11 0.10 4 6 -0.04 0.00 0.05 0.11 0.04 0.08 -0.08 0.01 0.04 5 6 0.23 0.06 0.16 0.05 0.00 0.00 -0.07 -0.08 -0.02 6 6 -0.06 0.02 0.02 -0.17 -0.02 -0.13 0.16 -0.03 0.03 7 1 -0.09 -0.05 0.06 0.21 0.10 0.00 0.09 0.08 -0.08 8 1 -0.14 -0.01 -0.04 0.05 0.03 0.05 -0.18 -0.04 0.08 9 1 0.63 0.12 0.34 0.04 -0.04 0.01 -0.18 -0.16 -0.06 10 1 -0.05 0.02 0.03 -0.51 -0.10 -0.30 0.42 -0.02 0.08 11 6 0.04 -0.08 -0.02 0.11 0.16 -0.02 0.12 -0.03 -0.07 12 6 -0.09 0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 0.02 13 1 0.04 -0.22 -0.03 0.08 0.15 -0.10 0.11 -0.33 -0.13 14 1 0.16 -0.03 -0.05 0.14 0.17 -0.01 0.37 0.09 -0.20 15 1 -0.18 0.23 0.05 0.12 -0.32 -0.04 0.03 -0.26 0.04 16 1 0.03 0.17 -0.01 -0.29 -0.20 0.01 -0.37 -0.13 -0.05 17 16 0.01 -0.09 -0.03 -0.02 -0.14 0.11 0.00 -0.02 -0.05 18 8 0.00 0.08 0.00 -0.12 0.04 -0.12 0.03 0.00 0.04 19 8 0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 0.01 -0.01 10 11 12 A A A Frequencies -- 445.7069 470.3732 529.7505 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3069 20.8777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 0.14 0.04 2 6 0.08 -0.03 0.21 0.05 -0.04 -0.05 0.07 0.04 -0.13 3 6 0.14 -0.01 0.21 0.01 -0.11 0.17 0.03 -0.02 0.05 4 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 0.05 -0.09 0.12 5 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 -0.03 -0.01 0.18 6 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 -0.05 0.02 0.05 7 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 -0.05 0.12 0.04 8 1 -0.02 -0.04 -0.09 0.01 0.14 -0.06 0.01 -0.08 0.05 9 1 0.28 0.06 0.05 -0.21 0.01 0.03 -0.05 -0.03 0.17 10 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 -0.16 -0.07 -0.12 11 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 0.01 -0.02 -0.01 12 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 0.10 -0.02 -0.01 13 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 -0.21 0.04 -0.58 14 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 0.23 -0.08 0.51 15 1 0.06 0.01 0.21 0.18 -0.08 0.47 0.15 -0.06 0.02 16 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 0.09 -0.04 0.06 17 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 -0.05 -0.03 -0.14 18 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 19 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 -0.06 0.05 0.03 13 14 15 A A A Frequencies -- 560.0041 609.5823 615.3926 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6986 7.2853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 0.03 -0.07 0.09 0.00 -0.03 0.04 0.03 2 6 -0.10 -0.06 0.01 0.04 0.02 -0.01 -0.03 0.02 -0.10 3 6 0.16 0.02 0.03 0.05 0.02 -0.03 -0.01 0.02 -0.10 4 6 0.15 -0.02 -0.01 0.03 -0.12 0.01 0.01 -0.06 -0.01 5 6 -0.06 -0.02 -0.07 -0.09 -0.03 0.12 -0.02 -0.02 0.04 6 6 0.07 -0.03 0.10 0.00 0.02 0.07 -0.03 -0.03 0.06 7 1 -0.19 -0.08 0.00 0.00 0.07 0.11 -0.07 0.03 0.02 8 1 0.17 -0.01 -0.02 0.05 -0.10 0.01 0.02 -0.06 0.00 9 1 -0.27 0.02 -0.17 -0.12 0.02 0.08 -0.09 0.02 0.00 10 1 0.32 0.04 0.26 0.22 -0.02 0.06 -0.06 -0.05 0.01 11 6 0.05 0.11 -0.01 0.05 0.04 -0.01 0.02 0.01 0.00 12 6 -0.08 0.05 0.03 0.04 0.01 -0.01 0.00 0.01 0.01 13 1 -0.10 0.37 -0.36 0.23 0.00 0.44 0.17 -0.03 0.39 14 1 0.00 0.01 0.34 -0.14 0.09 -0.45 -0.11 0.05 -0.29 15 1 -0.18 0.19 0.17 -0.05 0.07 -0.40 0.15 -0.08 0.60 16 1 0.08 0.13 -0.07 0.15 -0.06 0.38 -0.11 0.10 -0.48 17 16 -0.01 -0.04 0.01 -0.01 0.03 0.01 0.02 -0.04 0.00 18 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 0.02 0.00 -0.01 19 8 0.00 0.06 -0.08 -0.03 -0.10 -0.14 0.00 0.09 0.03 16 17 18 A A A Frequencies -- 629.4944 699.5861 752.8089 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3098 41.8991 4.2594 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 2 6 0.01 0.03 -0.01 -0.09 -0.03 -0.12 0.11 -0.07 0.35 3 6 0.00 0.02 -0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 4 6 -0.04 -0.06 -0.08 0.13 0.15 0.23 0.06 0.07 0.15 5 6 0.00 -0.02 0.02 0.04 0.02 0.01 0.00 0.00 0.05 6 6 -0.04 -0.03 0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 7 1 0.20 -0.04 0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 8 1 -0.02 -0.06 -0.02 0.25 0.12 0.34 0.19 0.05 0.26 9 1 0.11 0.09 0.04 -0.31 -0.21 -0.08 -0.31 -0.19 -0.05 10 1 -0.02 -0.02 0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 11 6 0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 12 6 0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 13 1 -0.10 0.02 -0.32 0.12 0.04 0.37 0.03 0.07 0.06 14 1 0.19 -0.02 0.32 -0.24 0.02 -0.33 0.10 -0.07 0.41 15 1 0.17 -0.13 0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 16 1 -0.17 0.06 -0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 17 16 -0.04 0.12 0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 18 8 -0.05 0.01 0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 19 8 0.12 -0.19 -0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 19 20 21 A A A Frequencies -- 819.6466 841.1117 860.3334 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3632 4.8998 7.3608 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 -0.02 -0.08 0.13 0.11 0.01 0.13 0.01 2 6 -0.07 0.04 0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 3 6 0.02 -0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 4 6 0.06 -0.13 -0.10 0.04 0.13 0.01 0.09 0.03 0.02 5 6 0.06 0.03 0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 6 6 0.11 0.07 -0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 7 1 0.14 0.10 -0.04 -0.03 0.15 0.08 0.22 0.17 0.02 8 1 0.07 -0.07 -0.23 0.04 0.11 0.09 0.34 0.06 0.12 9 1 -0.48 0.01 -0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 10 1 -0.51 -0.09 -0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 11 6 -0.02 -0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 12 6 -0.12 0.04 0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 13 1 -0.04 0.05 -0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 14 1 -0.16 -0.15 0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 15 1 -0.13 0.03 -0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 16 1 -0.21 0.01 0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 17 16 0.00 0.01 0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 22 23 24 A A A Frequencies -- 930.1073 947.8029 965.3815 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6673 4.3798 1.9364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 2 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 3 6 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 4 6 -0.07 0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 5 6 -0.01 -0.04 -0.03 -0.04 -0.02 0.01 -0.14 -0.01 -0.06 6 6 0.04 -0.03 0.02 0.05 -0.01 0.04 0.12 0.03 0.05 7 1 0.13 0.16 0.07 -0.08 -0.06 -0.02 -0.02 -0.02 -0.01 8 1 -0.13 0.03 0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 9 1 0.16 -0.06 0.06 0.14 -0.09 0.12 0.64 0.18 0.26 10 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 11 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 12 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 0.01 13 1 0.03 0.19 0.00 0.10 0.57 0.03 -0.03 -0.22 -0.01 14 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 15 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 16 1 0.55 0.12 -0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 17 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 25 26 27 A A A Frequencies -- 1027.2299 1030.3092 1041.7787 Red. masses -- 3.5217 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1035 35.1283 108.4670 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.11 0.15 -0.01 0.00 0.00 -0.02 0.01 0.01 2 6 -0.01 0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 3 6 -0.03 0.01 0.00 -0.02 0.01 -0.05 0.00 0.00 -0.01 4 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 5 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 6 6 -0.07 0.00 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 7 1 0.52 0.07 -0.03 -0.02 0.00 0.00 -0.06 -0.03 0.11 8 1 -0.17 -0.07 -0.10 0.06 -0.02 0.10 0.03 -0.02 0.08 9 1 0.09 0.07 0.03 -0.02 0.00 -0.01 -0.01 -0.04 -0.01 10 1 0.13 0.27 0.45 -0.01 0.00 -0.01 0.00 -0.01 -0.04 11 6 0.03 -0.03 0.01 0.06 -0.02 0.15 0.02 0.00 0.04 12 6 -0.03 -0.07 0.02 -0.01 0.01 -0.05 0.04 -0.02 0.15 13 1 -0.01 0.11 -0.05 -0.24 0.09 -0.61 -0.07 0.03 -0.19 14 1 -0.14 -0.06 -0.06 -0.24 0.08 -0.60 -0.07 0.03 -0.19 15 1 -0.20 0.16 0.04 0.06 -0.04 0.20 -0.15 0.10 -0.63 16 1 0.18 0.06 -0.15 0.05 -0.04 0.20 -0.19 0.10 -0.62 17 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1069.4483 1076.7645 1086.2638 Red. masses -- 1.7458 4.2546 1.6085 Frc consts -- 1.1764 2.9064 1.1183 IR Inten -- 36.4396 180.4116 53.6739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.14 0.00 0.04 0.06 -0.01 -0.01 -0.07 2 6 0.00 -0.02 0.01 -0.02 -0.03 0.00 0.01 0.03 0.00 3 6 0.01 0.00 0.01 0.03 -0.03 -0.04 -0.01 0.02 0.03 4 6 -0.03 -0.08 0.00 0.06 0.07 0.02 -0.06 -0.05 -0.02 5 6 0.05 0.00 -0.09 -0.03 -0.04 0.02 0.02 0.03 -0.01 6 6 0.03 0.07 -0.13 0.01 -0.03 -0.03 -0.02 0.03 0.03 7 1 -0.24 -0.19 0.70 -0.15 -0.01 0.04 0.00 0.06 -0.26 8 1 -0.04 -0.21 0.37 -0.23 0.21 -0.65 0.27 -0.21 0.75 9 1 0.05 -0.33 0.00 0.09 -0.20 0.11 -0.07 0.27 -0.12 10 1 0.03 0.11 -0.05 0.17 -0.18 -0.22 -0.14 0.15 0.19 11 6 0.00 0.00 -0.02 -0.04 0.01 0.04 0.02 -0.01 -0.02 12 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 13 1 0.03 0.01 0.05 -0.05 -0.19 -0.05 0.03 0.10 0.04 14 1 0.02 -0.01 0.06 0.10 0.08 -0.10 -0.05 -0.05 0.08 15 1 0.07 -0.05 0.10 0.06 -0.05 -0.02 -0.05 0.05 -0.01 16 1 -0.05 -0.03 0.10 -0.13 -0.02 0.01 0.09 0.02 -0.02 17 16 0.01 0.00 0.00 0.17 0.02 -0.05 0.06 -0.01 -0.02 18 8 -0.01 0.00 0.00 -0.34 -0.04 0.11 -0.12 -0.01 0.04 19 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 31 32 33 A A A Frequencies -- 1115.4252 1146.6066 1192.4121 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1230 1.9936 3.3025 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 2 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 3 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 4 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 5 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 7 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.35 8 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 9 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 10 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 0.00 -0.06 -0.09 11 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 13 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 14 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 15 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 16 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 17 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 34 35 36 A A A Frequencies -- 1198.2814 1230.0019 1262.9246 Red. masses -- 1.9597 2.0918 1.8212 Frc consts -- 1.6579 1.8646 1.7115 IR Inten -- 21.0856 8.1104 42.6325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 2 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 3 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 4 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 5 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 6 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 7 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 8 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 9 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 10 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 11 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 12 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 13 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 14 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 15 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 16 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 17 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 37 38 39 A A A Frequencies -- 1311.2800 1313.6129 1330.6805 Red. masses -- 2.1599 2.4600 1.2073 Frc consts -- 2.1881 2.5010 1.2595 IR Inten -- 13.9208 7.3919 18.6840 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 2 6 -0.03 -0.07 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 3 6 -0.10 0.06 0.04 0.15 -0.10 -0.07 -0.07 -0.01 0.02 4 6 0.03 -0.10 0.02 -0.10 -0.04 0.09 0.05 0.02 -0.04 5 6 0.02 0.13 -0.11 0.02 0.09 -0.08 -0.01 -0.01 0.02 6 6 -0.07 0.03 0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 7 1 0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 8 1 0.16 0.00 -0.06 -0.12 -0.03 0.02 -0.07 -0.05 0.06 9 1 0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 10 1 0.19 -0.29 -0.35 0.15 -0.26 -0.32 -0.01 0.02 0.02 11 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 12 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 13 1 0.02 0.29 0.04 0.00 -0.26 -0.03 -0.01 0.57 0.08 14 1 0.09 0.04 -0.04 0.01 0.00 0.00 0.46 0.17 -0.16 15 1 0.16 -0.20 -0.09 -0.39 0.47 0.18 -0.24 0.33 0.12 16 1 0.16 0.05 -0.03 -0.35 -0.13 0.07 -0.39 -0.16 0.08 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1957 1734.3108 1790.8075 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4847 12.5758 9.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.02 0.04 0.00 0.01 -0.01 -0.01 2 6 -0.01 0.11 0.02 -0.01 -0.01 0.00 -0.24 0.00 0.07 3 6 0.07 -0.09 -0.04 0.00 0.02 0.00 0.37 0.53 -0.08 4 6 -0.01 0.03 0.00 0.01 -0.05 -0.01 -0.05 -0.02 0.02 5 6 0.00 0.00 0.01 -0.15 0.55 0.12 -0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.17 -0.52 -0.21 0.00 0.01 0.00 7 1 -0.15 -0.06 0.04 -0.07 -0.09 0.19 -0.02 -0.03 -0.01 8 1 -0.16 -0.06 0.07 -0.07 -0.08 0.22 0.10 0.04 -0.05 9 1 -0.01 0.04 -0.01 -0.11 0.02 0.30 0.00 0.02 0.00 10 1 0.00 -0.01 0.00 -0.05 -0.22 0.22 0.00 0.01 -0.01 11 6 -0.05 -0.04 0.01 0.00 -0.01 0.00 -0.29 -0.43 0.06 12 6 -0.07 0.00 0.02 0.01 0.00 0.00 0.20 -0.05 -0.06 13 1 -0.02 0.37 0.06 0.00 0.01 0.00 -0.26 0.01 0.10 14 1 0.47 0.17 -0.16 0.00 -0.01 0.00 0.10 -0.25 -0.08 15 1 0.22 -0.34 -0.12 0.00 0.00 0.00 0.08 0.08 -0.01 16 1 0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9757 2706.3466 2719.9507 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4959 41.6732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 2 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 8 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 9 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 10 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 11 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 12 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 14 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 15 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 16 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7960 2728.9466 2756.4580 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1020 70.6775 107.4336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 7 1 -0.02 0.09 0.03 -0.01 0.03 0.01 0.00 0.00 0.00 8 1 -0.03 0.09 0.03 0.08 -0.25 -0.09 -0.03 0.09 0.03 9 1 0.01 0.00 -0.01 -0.02 0.01 0.04 -0.38 0.22 0.79 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.34 -0.22 11 6 0.01 -0.01 -0.01 -0.06 0.04 0.03 0.00 0.00 0.00 12 6 -0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 13 1 -0.13 -0.01 0.05 0.64 0.05 -0.25 -0.02 0.00 0.01 14 1 -0.03 0.11 0.03 0.17 -0.59 -0.14 0.00 -0.01 0.00 15 1 0.56 0.43 -0.07 0.11 0.08 -0.01 0.00 0.00 0.00 16 1 -0.22 0.61 0.16 -0.05 0.13 0.04 0.00 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3577 2781.2634 2789.7600 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5658 176.4931 145.1153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 8 1 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 9 1 0.16 -0.09 -0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 10 1 0.08 0.76 -0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 11 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 12 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 13 1 0.03 0.00 -0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 14 1 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.21 0.58 0.16 15 1 0.06 0.05 -0.01 -0.45 -0.39 0.05 0.25 0.21 -0.03 16 1 0.02 -0.07 -0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.810581841.480422089.15272 X 0.99940 0.01031 -0.03311 Y -0.01006 0.99992 0.00783 Z 0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138766D-45 -45.857716 -105.591293 Total V=0 0.100062D+17 16.000267 36.841977 Vib (Bot) 0.221757D-59 -59.654122 -137.358692 Vib (Bot) 1 0.335611D+01 0.525836 1.210781 Vib (Bot) 2 0.178299D+01 0.251149 0.578292 Vib (Bot) 3 0.116305D+01 0.065600 0.151050 Vib (Bot) 4 0.912078D+00 -0.039968 -0.092030 Vib (Bot) 5 0.663327D+00 -0.178273 -0.410488 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505106D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413311 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025871 Vib (Bot) 12 0.301965D+00 -0.520043 -1.197444 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281801 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159905D+03 2.203861 5.074578 Vib (V=0) 1 0.389315D+01 0.590301 1.359218 Vib (V=0) 2 0.235177D+01 0.371395 0.855169 Vib (V=0) 3 0.176598D+01 0.246985 0.568704 Vib (V=0) 4 0.154014D+01 0.187560 0.431872 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018730 0.000011400 0.000011664 2 6 -0.000001521 -0.000003690 -0.000004685 3 6 0.000000455 -0.000004659 -0.000005928 4 6 0.000003541 -0.000006474 0.000027981 5 6 0.000005684 0.000017531 -0.000012607 6 6 -0.000010149 -0.000009667 -0.000004506 7 1 0.000001451 -0.000000646 -0.000002659 8 1 -0.000000453 -0.000000553 -0.000002492 9 1 -0.000003202 -0.000002455 0.000002355 10 1 0.000000696 0.000002394 -0.000000749 11 6 0.000006168 0.000001799 0.000004944 12 6 -0.000006112 0.000001850 -0.000003661 13 1 -0.000000908 0.000001170 -0.000002361 14 1 -0.000001402 0.000001899 -0.000000722 15 1 -0.000000257 -0.000000731 0.000001815 16 1 0.000000791 -0.000000881 0.000003272 17 16 -0.000019152 -0.000014671 -0.000003524 18 8 0.000022497 0.000004380 -0.000007141 19 8 -0.000016858 0.000002004 -0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027981 RMS 0.000008292 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024001 RMS 0.000003794 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15878 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48654 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007051 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R2 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R3 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R4 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R5 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R6 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R7 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R8 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R9 2.82305 -0.00001 0.00000 -0.00007 -0.00007 2.82298 R10 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R11 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R12 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R13 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R14 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R15 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R16 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R17 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R19 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 R20 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 A1 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A2 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A3 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A4 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A5 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A6 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A7 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A8 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A9 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A10 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A11 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A12 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A13 1.94057 0.00000 0.00000 0.00007 0.00007 1.94064 A14 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A15 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A16 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A17 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A18 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A19 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A20 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A21 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A22 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A23 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A24 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A25 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A26 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A31 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A32 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A33 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A34 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 D1 -0.94720 0.00000 0.00000 0.00008 0.00008 -0.94712 D2 2.18688 0.00000 0.00000 0.00001 0.00001 2.18690 D3 3.07082 0.00000 0.00000 0.00000 0.00000 3.07082 D4 -0.07828 0.00000 0.00000 -0.00007 -0.00007 -0.07835 D5 1.09412 0.00000 0.00000 0.00002 0.00002 1.09414 D6 -2.05498 0.00000 0.00000 -0.00005 -0.00005 -2.05503 D7 0.91329 0.00000 0.00000 -0.00010 -0.00010 0.91319 D8 -2.25702 0.00000 0.00000 -0.00010 -0.00010 -2.25712 D9 -3.10949 0.00000 0.00000 -0.00005 -0.00005 -3.10953 D10 0.00339 0.00000 0.00000 -0.00004 -0.00004 0.00335 D11 -1.09565 -0.00001 0.00000 -0.00014 -0.00014 -1.09579 D12 2.01723 0.00000 0.00000 -0.00014 -0.00014 2.01709 D13 -1.10930 0.00000 0.00000 0.00015 0.00015 -1.10916 D14 0.92470 0.00000 0.00000 0.00021 0.00021 0.92492 D15 3.06605 0.00000 0.00000 0.00017 0.00017 3.06622 D16 0.10879 0.00000 0.00000 0.00000 0.00000 0.10879 D17 -3.02034 0.00000 0.00000 -0.00001 -0.00001 -3.02035 D18 -3.02501 0.00000 0.00000 0.00007 0.00007 -3.02493 D19 0.12905 0.00000 0.00000 0.00006 0.00006 0.12912 D20 -3.13192 0.00000 0.00000 0.00005 0.00005 -3.13187 D21 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D22 0.00110 0.00000 0.00000 -0.00003 -0.00003 0.00107 D23 -3.13962 0.00000 0.00000 -0.00012 -0.00012 -3.13974 D24 0.78912 0.00000 0.00000 -0.00008 -0.00008 0.78904 D25 3.04620 0.00000 0.00000 0.00007 0.00007 3.04627 D26 -1.15232 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D27 -2.36461 0.00000 0.00000 -0.00007 -0.00007 -2.36468 D28 -0.10753 0.00000 0.00000 0.00008 0.00008 -0.10745 D29 1.97713 0.00000 0.00000 0.00000 0.00000 1.97713 D30 -0.00203 0.00000 0.00000 0.00009 0.00009 -0.00194 D31 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D32 -3.12997 0.00000 0.00000 0.00008 0.00008 -3.12989 D33 0.01954 0.00000 0.00000 0.00000 0.00000 0.01953 D34 -0.88466 0.00000 0.00000 0.00007 0.00007 -0.88459 D35 2.29475 0.00000 0.00000 0.00016 0.00016 2.29490 D36 3.13907 0.00000 0.00000 -0.00007 -0.00007 3.13901 D37 0.03529 0.00000 0.00000 0.00002 0.00002 0.03532 D38 1.04247 0.00000 0.00000 -0.00003 -0.00003 1.04244 D39 -2.06131 0.00000 0.00000 0.00006 0.00006 -2.06125 D40 3.02664 0.00000 0.00000 0.00016 0.00016 3.02680 D41 1.02079 0.00000 0.00000 0.00012 0.00012 1.02091 D42 0.99796 0.00000 0.00000 0.00013 0.00013 0.99809 D43 -1.00789 0.00000 0.00000 0.00010 0.00010 -1.00780 D44 -1.13322 0.00000 0.00000 0.00011 0.00011 -1.13311 D45 -3.13907 0.00000 0.00000 0.00008 0.00008 -3.13900 D46 0.00165 0.00000 0.00000 0.00002 0.00002 0.00167 D47 -3.10904 0.00000 0.00000 0.00002 0.00002 -3.10901 D48 3.10259 0.00000 0.00000 -0.00007 -0.00007 3.10252 D49 -0.00809 0.00000 0.00000 -0.00007 -0.00007 -0.00817 D50 0.06846 0.00000 0.00000 -0.00019 -0.00019 0.06828 D51 -1.86684 0.00000 0.00000 -0.00019 -0.00019 -1.86703 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000292 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-7.023653D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5301 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5078 -DE/DX = 0.0 ! ! R3 R(1,7) 1.108 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4466 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4854 -DE/DX = 0.0 ! ! R6 R(2,12) 1.3329 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5067 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4939 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1046 -DE/DX = 0.0 ! ! R11 R(4,17) 1.8808 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3432 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0838 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0799 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0808 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0798 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0816 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0814 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,19) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.3786 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.475 -DE/DX = 0.0 ! ! A3 A(2,1,19) 106.1416 -DE/DX = 0.0 ! ! A4 A(6,1,7) 114.9652 -DE/DX = 0.0 ! ! A5 A(6,1,19) 109.0027 -DE/DX = 0.0 ! ! A6 A(7,1,19) 103.2986 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9343 -DE/DX = 0.0 ! ! A8 A(1,2,12) 122.4163 -DE/DX = 0.0 ! ! A9 A(3,2,12) 125.6478 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6318 -DE/DX = 0.0 ! ! A11 A(2,3,11) 124.8457 -DE/DX = 0.0 ! ! A12 A(4,3,11) 122.5186 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.1862 -DE/DX = 0.0 ! ! A14 A(3,4,8) 113.6192 -DE/DX = 0.0 ! ! A15 A(3,4,17) 103.0451 -DE/DX = 0.0 ! ! A16 A(5,4,8) 113.3624 -DE/DX = 0.0 ! ! A17 A(5,4,17) 104.3265 -DE/DX = 0.0 ! ! A18 A(8,4,17) 110.3841 -DE/DX = 0.0 ! ! A19 A(4,5,6) 116.1359 -DE/DX = 0.0 ! ! A20 A(4,5,9) 118.5909 -DE/DX = 0.0 ! ! A21 A(6,5,9) 125.2337 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1134 -DE/DX = 0.0 ! ! A23 A(1,6,10) 119.1182 -DE/DX = 0.0 ! ! A24 A(5,6,10) 125.7454 -DE/DX = 0.0 ! ! A25 A(3,11,13) 123.4292 -DE/DX = 0.0 ! ! A26 A(3,11,14) 123.6929 -DE/DX = 0.0 ! ! A27 A(13,11,14) 112.8765 -DE/DX = 0.0 ! ! A28 A(2,12,15) 123.5851 -DE/DX = 0.0 ! ! A29 A(2,12,16) 123.4164 -DE/DX = 0.0 ! ! A30 A(15,12,16) 112.9984 -DE/DX = 0.0 ! ! A31 A(4,17,18) 106.6462 -DE/DX = 0.0 ! ! A32 A(4,17,19) 96.6844 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5745 -DE/DX = 0.0 ! ! A34 A(1,19,17) 117.0874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.2705 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 125.2993 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9452 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) -4.485 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 62.6885 -DE/DX = 0.0 ! ! D6 D(19,1,2,12) -117.7418 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 52.3276 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -129.3176 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -178.1605 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.1944 -DE/DX = 0.0 ! ! D11 D(19,1,6,5) -62.776 -DE/DX = 0.0 ! ! D12 D(19,1,6,10) 115.5788 -DE/DX = 0.0 ! ! D13 D(2,1,19,17) -63.5584 -DE/DX = 0.0 ! ! D14 D(6,1,19,17) 52.9816 -DE/DX = 0.0 ! ! D15 D(7,1,19,17) 175.6716 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 6.233 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -173.0527 -DE/DX = 0.0 ! ! D18 D(12,2,3,4) -173.3201 -DE/DX = 0.0 ! ! D19 D(12,2,3,11) 7.3942 -DE/DX = 0.0 ! ! D20 D(1,2,12,15) -179.4459 -DE/DX = 0.0 ! ! D21 D(1,2,12,16) 0.6043 -DE/DX = 0.0 ! ! D22 D(3,2,12,15) 0.0629 -DE/DX = 0.0 ! ! D23 D(3,2,12,16) -179.8869 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 45.2132 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) 174.5343 -DE/DX = 0.0 ! ! D26 D(2,3,4,17) -66.0233 -DE/DX = 0.0 ! ! D27 D(11,3,4,5) -135.482 -DE/DX = 0.0 ! ! D28 D(11,3,4,8) -6.1609 -DE/DX = 0.0 ! ! D29 D(11,3,4,17) 113.2815 -DE/DX = 0.0 ! ! D30 D(2,3,11,13) -0.1162 -DE/DX = 0.0 ! ! D31 D(2,3,11,14) -179.6625 -DE/DX = 0.0 ! ! D32 D(4,3,11,13) -179.3343 -DE/DX = 0.0 ! ! D33 D(4,3,11,14) 1.1194 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -50.6872 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) 131.4792 -DE/DX = 0.0 ! ! D36 D(8,4,5,6) 179.8557 -DE/DX = 0.0 ! ! D37 D(8,4,5,9) 2.0222 -DE/DX = 0.0 ! ! D38 D(17,4,5,6) 59.729 -DE/DX = 0.0 ! ! D39 D(17,4,5,9) -118.1045 -DE/DX = 0.0 ! ! D40 D(3,4,17,18) 173.4139 -DE/DX = 0.0 ! ! D41 D(3,4,17,19) 58.4869 -DE/DX = 0.0 ! ! D42 D(5,4,17,18) 57.1789 -DE/DX = 0.0 ! ! D43 D(5,4,17,19) -57.7481 -DE/DX = 0.0 ! ! D44 D(8,4,17,18) -64.9287 -DE/DX = 0.0 ! ! D45 D(8,4,17,19) -179.8557 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) 0.0943 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) -178.1348 -DE/DX = 0.0 ! ! D48 D(9,5,6,1) 177.7653 -DE/DX = 0.0 ! ! D49 D(9,5,6,10) -0.4638 -DE/DX = 0.0 ! ! D50 D(4,17,19,1) 3.9227 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 21:57:55 2018.