Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3664. 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 17-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_3\exo\IRC calcs\E3_exo_IRCprodE_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6192 0.57276 0. C -1.68485 1.45512 0.1906 C -2.97926 0.96117 0.39299 C -3.21043 -0.42888 0.40232 C -2.13484 -1.3085 0.19741 C -0.84677 -0.80802 -0.00069 H -3.92545 2.9344 0.2488 H 0.3869 0.95913 -0.15295 H -1.50787 2.53004 0.17826 C -4.15018 1.89014 0.54584 C -4.57624 -0.94965 0.65092 H -2.30309 -2.38373 0.1987 H -0.01594 -1.49521 -0.15588 H -4.81788 -0.90013 1.73524 S -5.86051 -0.02239 -0.29061 O -5.16952 1.50774 -0.38541 O -7.0014 0.00597 0.62624 H -4.5628 1.88838 1.57279 H -4.6797 -2.01899 0.38999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0885 estimate D2E/DX2 ! ! R4 R(2,3) 1.4002 estimate D2E/DX2 ! ! R5 R(2,9) 1.0895 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,10) 1.5025 estimate D2E/DX2 ! ! R8 R(4,5) 1.4045 estimate D2E/DX2 ! ! R9 R(4,11) 1.4827 estimate D2E/DX2 ! ! R10 R(5,6) 1.396 estimate D2E/DX2 ! ! R11 R(5,12) 1.0883 estimate D2E/DX2 ! ! R12 R(6,13) 1.0893 estimate D2E/DX2 ! ! R13 R(7,10) 1.1087 estimate D2E/DX2 ! ! R14 R(10,16) 1.4327 estimate D2E/DX2 ! ! R15 R(10,18) 1.1068 estimate D2E/DX2 ! ! R16 R(11,14) 1.112 estimate D2E/DX2 ! ! R17 R(11,15) 1.8427 estimate D2E/DX2 ! ! R18 R(11,19) 1.1056 estimate D2E/DX2 ! ! R19 R(15,16) 1.6816 estimate D2E/DX2 ! ! R20 R(15,17) 1.4639 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9578 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0109 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0305 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1482 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8584 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9931 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0403 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.1344 estimate D2E/DX2 ! ! A9 A(4,3,10) 118.7764 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.4193 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.9125 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.6593 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.184 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0126 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8024 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.246 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.8998 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.8541 estimate D2E/DX2 ! ! A19 A(3,10,7) 113.3999 estimate D2E/DX2 ! ! A20 A(3,10,16) 108.8648 estimate D2E/DX2 ! ! A21 A(3,10,18) 112.5796 estimate D2E/DX2 ! ! A22 A(7,10,16) 102.7953 estimate D2E/DX2 ! ! A23 A(7,10,18) 109.006 estimate D2E/DX2 ! ! A24 A(16,10,18) 109.722 estimate D2E/DX2 ! ! A25 A(4,11,14) 110.3667 estimate D2E/DX2 ! ! A26 A(4,11,15) 112.3082 estimate D2E/DX2 ! ! A27 A(4,11,19) 112.7274 estimate D2E/DX2 ! ! A28 A(14,11,15) 108.9269 estimate D2E/DX2 ! ! A29 A(14,11,19) 104.6468 estimate D2E/DX2 ! ! A30 A(15,11,19) 107.5116 estimate D2E/DX2 ! ! A31 A(11,15,16) 101.5541 estimate D2E/DX2 ! ! A32 A(11,15,17) 103.4678 estimate D2E/DX2 ! ! A33 A(16,15,17) 109.7505 estimate D2E/DX2 ! ! A34 A(10,16,15) 119.9073 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.5694 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.2274 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.7408 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.4624 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.4248 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.6041 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.8855 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0856 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.1211 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -177.5451 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.6755 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 2.2515 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.469 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 178.4589 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 177.0154 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -4.0567 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 13.5375 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 127.2955 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -110.8134 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -163.9183 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -50.1603 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 71.7308 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.6143 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.7544 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -178.3054 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 1.3259 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -77.5365 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 44.2191 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 165.8526 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 101.3778 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -136.8665 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -15.233 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1703 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.8008 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.8024 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.1687 estimate D2E/DX2 ! ! D37 D(3,10,16,15) 60.9863 estimate D2E/DX2 ! ! D38 D(7,10,16,15) -178.4845 estimate D2E/DX2 ! ! D39 D(18,10,16,15) -62.6237 estimate D2E/DX2 ! ! D40 D(4,11,15,16) -30.1744 estimate D2E/DX2 ! ! D41 D(4,11,15,17) -143.9795 estimate D2E/DX2 ! ! D42 D(14,11,15,16) 92.3986 estimate D2E/DX2 ! ! D43 D(14,11,15,17) -21.4064 estimate D2E/DX2 ! ! D44 D(19,11,15,16) -154.7404 estimate D2E/DX2 ! ! D45 D(19,11,15,17) 91.4545 estimate D2E/DX2 ! ! D46 D(11,15,16,10) -20.8694 estimate D2E/DX2 ! ! D47 D(17,15,16,10) 88.1553 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619195 0.572755 0.000000 2 6 0 -1.684851 1.455124 0.190598 3 6 0 -2.979261 0.961166 0.392994 4 6 0 -3.210426 -0.428882 0.402318 5 6 0 -2.134838 -1.308502 0.197408 6 6 0 -0.846772 -0.808024 -0.000689 7 1 0 -3.925454 2.934401 0.248798 8 1 0 0.386896 0.959125 -0.152947 9 1 0 -1.507866 2.530041 0.178262 10 6 0 -4.150177 1.890137 0.545838 11 6 0 -4.576235 -0.949646 0.650922 12 1 0 -2.303090 -2.383728 0.198699 13 1 0 -0.015937 -1.495215 -0.155875 14 1 0 -4.817883 -0.900135 1.735235 15 16 0 -5.860513 -0.022388 -0.290612 16 8 0 -5.169519 1.507735 -0.385414 17 8 0 -7.001398 0.005974 0.626236 18 1 0 -4.562803 1.888376 1.572792 19 1 0 -4.679697 -2.018995 0.389994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396612 0.000000 3 C 2.423885 1.400163 0.000000 4 C 2.807065 2.433451 1.409169 0.000000 5 C 2.423896 2.800029 2.429547 1.404496 0.000000 6 C 1.399408 2.420910 2.798666 2.427555 1.396007 7 H 4.070703 2.685507 2.193110 3.441875 4.605559 8 H 1.088528 2.157817 3.410142 3.895588 3.409402 9 H 2.156961 1.089460 2.161592 3.421131 3.889457 10 C 3.808053 2.528490 1.502462 2.506308 3.796615 11 C 4.289472 3.788789 2.503608 1.482711 2.508958 12 H 3.408192 3.888325 3.418080 2.164750 1.088311 13 H 2.159796 3.407318 3.887976 3.413708 2.156250 14 H 4.775922 4.212961 2.940507 2.140716 3.119360 15 S 5.282998 4.455419 3.120306 2.769179 3.971512 16 O 4.661350 3.532346 2.387862 2.865144 4.180928 17 O 6.437851 5.527702 4.140577 3.822396 5.059165 18 H 4.444837 3.221921 2.181570 2.927220 4.243433 19 H 4.832902 4.591118 3.431159 2.165033 2.649188 6 7 8 9 10 6 C 0.000000 7 H 4.852450 0.000000 8 H 2.160540 4.760197 0.000000 9 H 3.407601 2.452186 2.483465 0.000000 10 C 4.300145 1.108702 4.684028 2.743428 0.000000 11 C 3.788608 3.958667 5.377944 4.663316 2.873488 12 H 2.154869 5.560312 4.305153 4.977743 4.668850 13 H 1.089312 5.921958 2.487181 4.305832 5.389337 14 H 4.334932 4.208276 5.840531 5.014627 3.105819 15 S 5.083196 3.574635 6.325539 5.067571 2.698638 16 O 4.919034 1.996321 5.588270 3.843246 1.432662 17 O 6.239796 4.263751 7.490161 6.062218 3.418478 18 H 4.853380 1.803702 5.323646 3.418931 1.106751 19 H 4.038613 5.012480 5.902063 5.549691 3.947910 11 12 13 14 15 11 C 0.000000 12 H 2.725488 0.000000 13 H 4.663141 2.479163 0.000000 14 H 1.112016 3.299420 5.195104 0.000000 15 S 1.842733 4.297745 6.028801 2.441633 0.000000 16 O 2.732160 4.868376 5.969071 3.227792 1.681588 17 O 2.606767 5.288437 7.187623 2.611254 1.463910 18 H 2.984023 5.024471 5.925451 2.804861 2.967717 19 H 1.105575 2.412029 4.724720 1.755168 2.417435 16 17 18 19 16 O 0.000000 17 O 2.575753 0.000000 18 H 2.085081 3.222755 0.000000 19 H 3.644037 3.089758 4.084143 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 3.162105 0.438710 -0.139409 2 6 0 2.066197 1.278123 0.072480 3 6 0 0.787634 0.734786 0.247168 4 6 0 0.603045 -0.661664 0.207005 5 6 0 1.708889 -1.497507 -0.019011 6 6 0 2.980864 -0.948017 -0.189232 7 1 0 -0.223001 2.679324 0.162791 8 1 0 4.155767 0.863307 -0.270739 9 1 0 2.207203 2.358108 0.098400 10 6 0 -0.414764 1.618555 0.422053 11 6 0 -0.746307 -1.235739 0.426366 12 1 0 1.576700 -2.577131 -0.055908 13 1 0 3.835306 -1.601491 -0.360988 14 1 0 -0.997172 -1.231694 1.509708 15 16 0 -2.054170 -0.319708 -0.493442 16 8 0 -1.414101 1.234867 -0.530117 17 8 0 -3.201849 -0.360862 0.414398 18 1 0 -0.834384 1.567690 1.444907 19 1 0 -0.812078 -2.298300 0.128148 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186806 0.6905428 0.5684733 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.975513033191 0.829041502449 -0.263444995416 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.904547030358 2.415302063040 0.136967062061 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.488411732912 1.388544488962 0.467079555477 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.139589694759 -1.250362891997 0.391182709157 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.229331773726 -2.829878985414 -0.035925737117 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.633015731020 -1.791492575526 -0.357596532871 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 -0.421410431120 5.063189090141 0.307629584467 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.853261706920 1.631412873741 -0.511622788187 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 4.171008261165 4.456178362518 0.185949706348 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.783790125535 3.058626569197 0.797564427603 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.410316630477 -2.335207919569 0.805714925184 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.979531654260 -4.870071062874 -0.105651329716 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.247678499228 -3.026379817781 -0.682168004212 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.884382592656 -2.327563963100 2.852934898298 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.881818618560 -0.604160928826 -0.932470731538 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 O16 Shell 16 SP 6 bf 48 - 51 -2.672263056034 2.333559705676 -1.001776831956 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 O17 Shell 17 SP 6 bf 52 - 55 -6.050617023595 -0.681931152727 0.783097969187 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 H18 Shell 18 S 6 bf 56 - 56 -1.576757050462 2.962504137174 2.730477655557 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.534604953083 -4.343156689043 0.242164399739 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667974472 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) = -0.788716594449E-01 A.U. after 21 cycles NFock= 20 Conv=0.86D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.02881 0.30163 -0.21275 -0.33314 0.10969 2 1PX -0.01752 -0.11330 0.04743 0.04895 0.05334 3 1PY -0.00498 -0.04305 0.04328 -0.01814 -0.15361 4 1PZ 0.00216 0.01492 -0.00568 -0.00780 -0.01728 5 2 C 1S 0.04815 0.32924 -0.11853 -0.29847 -0.26225 6 1PX -0.02323 -0.03696 -0.06250 -0.06751 0.14750 7 1PY -0.01915 -0.11790 0.06660 0.03248 -0.03025 8 1PZ 0.00124 -0.00077 0.00871 0.01386 -0.02762 9 3 C 1S 0.13836 0.38673 0.06259 -0.00691 -0.39686 10 1PX -0.04568 0.06101 -0.15191 -0.11128 0.00368 11 1PY -0.02792 -0.06367 0.06642 -0.16756 -0.10360 12 1PZ -0.00255 -0.01724 0.00570 0.01740 -0.01844 13 4 C 1S 0.16180 0.36636 -0.05406 0.40521 -0.03685 14 1PX -0.04839 0.09411 -0.09509 -0.10377 0.07479 15 1PY 0.02251 0.06067 0.05189 -0.10688 -0.16874 16 1PZ 0.00185 -0.01199 0.01065 0.01591 -0.02847 17 5 C 1S 0.06073 0.31984 -0.18966 0.18542 0.29810 18 1PX -0.02554 0.00047 -0.04192 -0.16791 0.10227 19 1PY 0.02486 0.12437 -0.05125 -0.00263 0.00485 20 1PZ 0.00450 0.00712 0.00217 0.02795 -0.01730 21 6 C 1S 0.03083 0.30218 -0.22921 -0.15383 0.35749 22 1PX -0.01766 -0.09683 0.04773 -0.06046 -0.04627 23 1PY 0.00772 0.06940 -0.04221 -0.11347 -0.02788 24 1PZ 0.00307 0.01923 -0.01023 0.00359 0.00553 25 7 H 1S 0.04244 0.07005 0.12982 -0.06350 -0.12511 26 8 H 1S 0.00589 0.08463 -0.06889 -0.13344 0.04511 27 9 H 1S 0.01416 0.09823 -0.02469 -0.12508 -0.12707 28 10 C 1S 0.15808 0.18675 0.35684 -0.09998 -0.26154 29 1PX -0.04324 0.04694 -0.10974 0.03401 -0.18840 30 1PY -0.07043 -0.05136 -0.06274 -0.03294 0.00347 31 1PZ -0.03865 -0.02782 -0.10839 0.04598 -0.06763 32 11 C 1S 0.23486 0.08871 -0.00199 0.43909 -0.02211 33 1PX -0.04807 0.10045 0.01276 0.11234 -0.00022 34 1PY 0.07128 0.02478 0.03133 0.01361 -0.02598 35 1PZ -0.03119 -0.00378 -0.00086 -0.01423 -0.01594 36 12 H 1S 0.02073 0.09268 -0.06097 0.09866 0.12770 37 13 H 1S 0.00656 0.08521 -0.07513 -0.05973 0.15281 38 14 H 1S 0.09896 0.02961 -0.00321 0.17470 -0.01940 39 15 S 1S 0.57436 -0.15512 -0.07984 0.02131 0.06550 40 1PX -0.07167 0.12563 0.19021 0.13913 0.07445 41 1PY 0.05975 0.00894 0.12899 -0.10041 0.12318 42 1PZ 0.23092 -0.07335 -0.07938 0.00419 -0.04560 43 1D 0 -0.01033 -0.00220 -0.01194 -0.00179 -0.01380 44 1D+1 -0.04493 0.02887 0.03580 0.02806 0.00938 45 1D-1 -0.00797 0.00336 0.00620 -0.00723 -0.00092 46 1D+2 0.02839 -0.01397 -0.02907 -0.00170 -0.02536 47 1D-2 0.00979 -0.00137 0.01288 -0.01702 0.01399 48 16 O 1S 0.31775 0.08617 0.59063 -0.22815 0.42037 49 1PX 0.00153 0.07641 0.13972 -0.01518 -0.07409 50 1PY -0.12364 0.02166 -0.01134 -0.02588 -0.08723 51 1PZ 0.08769 0.03632 0.14008 -0.03895 -0.01483 52 17 O 1S 0.47278 -0.25353 -0.32827 -0.18034 -0.13635 53 1PX 0.23051 -0.09113 -0.09273 -0.02289 -0.01860 54 1PY 0.01610 -0.00232 0.01628 -0.02173 0.02066 55 1PZ -0.14817 0.07375 0.08305 0.04213 0.01468 56 18 H 1S 0.06925 0.06543 0.13100 -0.02713 -0.11041 57 19 H 1S 0.08055 0.03124 -0.01729 0.19317 0.00580 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 1 1 C 1S -0.28152 0.25237 -0.13757 -0.21486 0.20194 2 1PX 0.03518 0.12514 0.02711 -0.12415 0.07232 3 1PY -0.14749 -0.12664 -0.21032 0.13569 0.16088 4 1PZ -0.01316 -0.02607 -0.01487 0.02624 -0.00024 5 2 C 1S -0.28279 -0.14750 -0.15911 0.29612 -0.08838 6 1PX -0.13762 0.12726 -0.20074 -0.07586 0.25644 7 1PY 0.02518 0.02430 -0.04842 0.17451 -0.01267 8 1PZ 0.02250 -0.01732 0.03224 0.02048 -0.03237 9 3 C 1S 0.06082 -0.17408 0.25675 -0.08906 -0.17725 10 1PX -0.13282 -0.18335 -0.07188 0.15284 -0.13969 11 1PY 0.02579 0.13280 -0.01074 0.31351 -0.07144 12 1PZ 0.02315 0.04217 0.02149 -0.00813 0.04295 13 4 C 1S 0.03629 -0.19469 -0.09652 -0.27786 0.12585 14 1PX 0.16233 -0.19861 -0.00243 0.06808 0.12729 15 1PY -0.00940 -0.07081 0.26416 -0.21019 -0.11526 16 1PZ -0.02005 0.03664 -0.00779 -0.03372 -0.05080 17 5 C 1S 0.32158 -0.12991 -0.10619 0.29634 0.15558 18 1PX 0.07392 0.14235 0.21252 0.10414 -0.21885 19 1PY -0.00094 -0.05813 0.04912 -0.17986 0.00892 20 1PZ -0.01012 -0.02392 -0.03724 -0.02996 0.02800 21 6 C 1S 0.17381 0.28159 0.23897 -0.00889 -0.21957 22 1PX -0.10729 0.14774 0.04873 -0.15952 -0.08252 23 1PY -0.16598 0.07251 -0.05632 -0.24044 0.11953 24 1PZ 0.00813 -0.01865 -0.01235 0.01050 0.01784 25 7 H 1S 0.15460 0.16839 -0.06451 0.10069 0.10416 26 8 H 1S -0.13981 0.15257 -0.09412 -0.13353 0.17223 27 9 H 1S -0.12243 -0.04089 -0.11560 0.23103 -0.02775 28 10 C 1S 0.31613 0.32926 -0.01611 0.07256 0.21351 29 1PX 0.00070 -0.02272 0.18230 0.05140 -0.05789 30 1PY 0.03982 0.06796 -0.11717 0.11139 0.06487 31 1PZ 0.00538 0.05845 0.09855 0.03177 0.19053 32 11 C 1S -0.28640 0.31239 -0.14563 0.07590 -0.24472 33 1PX 0.05556 -0.08792 -0.14103 -0.16005 0.04928 34 1PY -0.01419 -0.04061 0.14325 -0.10426 0.12486 35 1PZ 0.02117 0.02605 -0.06542 -0.03027 -0.12446 36 12 H 1S 0.14054 -0.03236 -0.09214 0.23355 0.07975 37 13 H 1S 0.08577 0.16988 0.14991 0.00681 -0.18706 38 14 H 1S -0.11967 0.16412 -0.08370 0.03768 -0.18889 39 15 S 1S -0.20815 0.00454 0.34668 0.20731 0.26398 40 1PX -0.19768 0.07303 0.12415 0.06901 0.00261 41 1PY -0.02247 -0.17527 0.07640 -0.03444 0.07858 42 1PZ 0.02463 0.07025 -0.03676 -0.00274 -0.03212 43 1D 0 0.01543 0.01134 -0.01279 -0.00285 -0.00539 44 1D+1 -0.03381 0.02109 0.01737 0.01344 -0.00242 45 1D-1 0.01241 -0.00376 -0.00401 -0.00722 0.01463 46 1D+2 0.02761 0.01450 -0.02148 -0.01442 -0.00335 47 1D-2 0.00175 -0.02552 0.01194 -0.00637 0.00880 48 16 O 1S -0.08373 -0.24309 -0.18645 -0.04578 -0.21342 49 1PX 0.12540 0.14193 -0.11613 -0.04448 -0.06446 50 1PY 0.17185 0.11876 -0.27789 -0.04800 -0.13051 51 1PZ 0.09448 0.11667 -0.06991 -0.01423 0.10098 52 17 O 1S 0.31525 -0.07375 -0.32436 -0.21793 -0.23228 53 1PX -0.00607 0.01694 0.07908 0.06250 0.10077 54 1PY 0.00098 -0.04314 0.02465 -0.01175 0.04706 55 1PZ -0.02634 0.02773 -0.04609 -0.02819 -0.09753 56 18 H 1S 0.13828 0.17869 0.00810 0.03657 0.21473 57 19 H 1S -0.12283 0.16057 -0.13167 0.10641 -0.16636 11 12 13 14 15 O O O O O Eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 1 1 C 1S 0.03843 0.03727 -0.04112 -0.18074 0.02875 2 1PX 0.26517 0.15828 -0.17708 -0.04852 0.25157 3 1PY 0.10418 0.14070 0.23736 -0.03070 0.11476 4 1PZ -0.02720 -0.05744 0.05484 0.00389 0.02312 5 2 C 1S 0.03858 -0.00530 0.09331 0.15712 -0.03796 6 1PX 0.02195 0.05179 0.26973 0.03156 -0.09108 7 1PY 0.25995 0.11299 0.00570 0.28853 -0.05115 8 1PZ 0.02918 -0.08366 -0.01462 0.00833 0.08679 9 3 C 1S 0.06810 0.06449 -0.06236 -0.17870 0.13574 10 1PX -0.18135 -0.15381 -0.10698 0.11732 0.11780 11 1PY 0.12232 -0.03146 -0.21152 -0.14942 -0.12629 12 1PZ 0.08366 -0.16314 0.06381 -0.02186 0.10426 13 4 C 1S 0.06682 0.02993 -0.05289 0.24022 -0.00071 14 1PX -0.20284 -0.05700 -0.09554 -0.11239 0.14558 15 1PY -0.07409 0.08353 0.21909 -0.03943 0.14483 16 1PZ 0.06863 -0.14519 0.09192 0.00676 0.18161 17 5 C 1S 0.03356 0.06301 0.03999 -0.15562 0.03950 18 1PX -0.04289 -0.01424 0.28513 -0.01588 -0.05065 19 1PY -0.25687 -0.15135 -0.05911 0.20951 -0.18666 20 1PZ 0.00861 -0.07692 -0.01940 0.01007 0.10816 21 6 C 1S 0.04050 -0.03242 0.00470 0.16902 -0.07555 22 1PX 0.23238 0.07038 -0.19028 0.19243 0.17182 23 1PY -0.16725 -0.12530 -0.21913 -0.15780 -0.13101 24 1PZ -0.03850 -0.05536 0.03265 -0.04177 0.03287 25 7 H 1S -0.06494 -0.06311 -0.23328 0.11957 -0.02288 26 8 H 1S 0.20295 0.15524 -0.07100 -0.13241 0.20676 27 9 H 1S 0.18614 0.07278 0.06733 0.28575 -0.06267 28 10 C 1S -0.00199 -0.08252 -0.03513 -0.02653 -0.05990 29 1PX 0.21510 0.04222 -0.22894 -0.20735 -0.08361 30 1PY -0.12625 -0.14231 -0.26930 0.23073 0.03089 31 1PZ 0.12698 -0.41094 0.11756 0.02111 0.00696 32 11 C 1S -0.01644 -0.08220 0.01190 -0.02109 -0.03933 33 1PX 0.26022 -0.05461 -0.08199 0.21043 -0.10965 34 1PY 0.06260 0.11502 0.21988 0.20523 -0.03517 35 1PZ 0.04476 -0.25843 0.16707 -0.08415 0.36925 36 12 H 1S 0.18175 0.13188 0.03158 -0.22679 0.15308 37 13 H 1S 0.20695 0.07682 -0.01290 0.26179 0.10781 38 14 H 1S -0.01739 -0.19333 0.12524 -0.09556 0.23459 39 15 S 1S -0.12124 0.11027 -0.11821 0.06880 0.00580 40 1PX -0.00268 0.05912 0.10618 -0.07576 -0.25216 41 1PY 0.25135 -0.26499 0.01291 -0.02644 -0.04554 42 1PZ -0.08080 0.02001 0.15000 0.01186 0.07943 43 1D 0 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0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76050 42 1PZ 0.00000 1.06313 43 1D 0 0.00000 0.00000 0.08268 44 1D+1 0.00000 0.00000 0.00000 0.06927 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.02897 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06667 47 1D-2 0.00000 0.10860 48 16 O 1S 0.00000 0.00000 1.86895 49 1PX 0.00000 0.00000 0.00000 1.59222 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50320 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.59778 52 17 O 1S 0.00000 1.88471 53 1PX 0.00000 0.00000 1.46037 54 1PY 0.00000 0.00000 0.00000 1.69505 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.65949 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86360 57 19 H 1S 0.00000 0.81069 Gross orbital populations: 1 1 1 C 1S 1.10544 2 1PX 1.05209 3 1PY 0.99097 4 1PZ 1.01858 5 2 C 1S 1.10614 6 1PX 0.97010 7 1PY 1.06331 8 1PZ 0.98388 9 3 C 1S 1.10299 10 1PX 0.97856 11 1PY 0.98152 12 1PZ 1.03927 13 4 C 1S 1.08015 14 1PX 0.91934 15 1PY 0.94678 16 1PZ 0.96074 17 5 C 1S 1.10869 18 1PX 0.98508 19 1PY 1.07188 20 1PZ 1.04103 21 6 C 1S 1.10538 22 1PX 1.02330 23 1PY 1.00375 24 1PZ 0.97841 25 7 H 1S 0.84572 26 8 H 1S 0.84898 27 9 H 1S 0.85088 28 10 C 1S 1.09755 29 1PX 0.88349 30 1PY 1.05143 31 1PZ 0.98555 32 11 C 1S 1.13508 33 1PX 1.09464 34 1PY 1.17680 35 1PZ 1.20488 36 12 H 1S 0.84607 37 13 H 1S 0.85399 38 14 H 1S 0.79209 39 15 S 1S 1.84000 40 1PX 0.75959 41 1PY 0.76050 42 1PZ 1.06313 43 1D 0 0.08268 44 1D+1 0.06927 45 1D-1 0.02897 46 1D+2 0.06667 47 1D-2 0.10860 48 16 O 1S 1.86895 49 1PX 1.59222 50 1PY 1.50320 51 1PZ 1.59778 52 17 O 1S 1.88471 53 1PX 1.46037 54 1PY 1.69505 55 1PZ 1.65949 56 18 H 1S 0.86360 57 19 H 1S 0.81069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167082 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.102341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.907011 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206678 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110840 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845718 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848979 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.018031 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611402 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846068 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.792090 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779399 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.562142 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699621 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863598 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.810690 Mulliken charges: 1 1 C -0.167082 2 C -0.123439 3 C -0.102341 4 C 0.092989 5 C -0.206678 6 C -0.110840 7 H 0.154282 8 H 0.151021 9 H 0.149115 10 C -0.018031 11 C -0.611402 12 H 0.153932 13 H 0.146014 14 H 0.207910 15 S 1.220601 16 O -0.562142 17 O -0.699621 18 H 0.136402 19 H 0.189310 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016060 2 C 0.025676 3 C -0.102341 4 C 0.092989 5 C -0.052746 6 C 0.035174 10 C 0.272652 11 C -0.214182 15 S 1.220601 16 O -0.562142 17 O -0.699621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0869 Y= -0.8266 Z= -0.6331 Tot= 4.2174 N-N= 3.410667974472D+02 E-N=-6.103378406503D+02 KE=-3.436847844095D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159762 -0.937889 2 O -1.112291 -1.079598 3 O -1.071540 -0.938539 4 O -1.004082 -0.990073 5 O -0.982658 -0.936466 6 O -0.916753 -0.876759 7 O -0.870833 -0.846038 8 O -0.806705 -0.727206 9 O -0.787762 -0.760769 10 O -0.716875 -0.689343 11 O -0.653528 -0.585867 12 O -0.621492 -0.559809 13 O -0.610646 -0.550949 14 O -0.586607 -0.584592 15 O -0.563174 -0.500554 16 O -0.544524 -0.497313 17 O -0.535538 -0.492246 18 O -0.527467 -0.491698 19 O -0.518536 -0.446853 20 O -0.494398 -0.437371 21 O -0.476434 -0.434498 22 O -0.468015 -0.421078 23 O -0.456268 -0.360002 24 O -0.448990 -0.416120 25 O -0.406938 -0.292095 26 O -0.399257 -0.282681 27 O -0.366314 -0.388643 28 O -0.359072 -0.383915 29 O -0.326054 -0.275274 30 V -0.005192 -0.252434 31 V -0.002214 -0.275476 32 V 0.010354 -0.147054 33 V 0.030732 -0.158001 34 V 0.044784 -0.116273 35 V 0.083327 -0.234826 36 V 0.112773 -0.148425 37 V 0.123379 -0.197967 38 V 0.133294 -0.196823 39 V 0.156986 -0.230158 40 V 0.164074 -0.217075 41 V 0.168723 -0.170914 42 V 0.173511 -0.205782 43 V 0.175711 -0.223078 44 V 0.183136 -0.228179 45 V 0.190265 -0.240748 46 V 0.195214 -0.245289 47 V 0.199051 -0.258034 48 V 0.204285 -0.250296 49 V 0.207757 -0.123942 50 V 0.209970 -0.213506 51 V 0.213682 -0.148755 52 V 0.215013 -0.226653 53 V 0.217786 -0.228648 54 V 0.221411 -0.192292 55 V 0.230004 -0.123154 56 V 0.234149 -0.106424 57 V 0.266203 -0.030337 Total kinetic energy from orbitals=-3.436847844095D+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 0.000014809 0.000018015 0.000131585 2 6 -0.000019206 -0.000011213 0.000078112 3 6 0.000013356 -0.000009368 -0.000041929 4 6 -0.000000536 -0.000016185 -0.000086287 5 6 0.000050146 0.000018346 -0.000052140 6 6 0.000012574 0.000021922 0.000066392 7 1 -0.000001344 -0.000003714 -0.000010263 8 1 -0.000014692 -0.000003748 0.000021568 9 1 -0.000005389 -0.000005470 0.000010963 10 6 -0.000015243 -0.000020645 -0.000098134 11 6 -0.000019940 -0.000080647 -0.000142922 12 1 0.000007299 0.000006230 -0.000008992 13 1 -0.000001248 0.000003887 0.000009316 14 1 0.000010944 -0.000020204 -0.000056668 15 16 -0.000260532 0.000007555 0.000170832 16 8 -0.000004071 -0.000076455 -0.000146839 17 8 0.000231794 0.000128522 0.000184854 18 1 -0.000002875 0.000001197 -0.000011503 19 1 0.000004155 0.000041973 -0.000017945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260532 RMS 0.000074767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319959 RMS 0.000098937 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04306 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10012 0.11109 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19113 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23754 0.24631 0.31243 0.32387 0.32738 Eigenvalues --- 0.32946 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35009 0.36473 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45352 0.45854 0.46128 Eigenvalues --- 0.89987 RFO step: Lambda=-4.11654898D-05 EMin= 7.99297873D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01062736 RMS(Int)= 0.00007009 Iteration 2 RMS(Cart)= 0.00008546 RMS(Int)= 0.00001063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63921 -0.00004 0.00000 -0.00019 -0.00019 2.63902 R2 2.64450 -0.00001 0.00000 -0.00017 -0.00016 2.64433 R3 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R4 2.64592 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R5 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R6 2.66294 -0.00002 0.00000 0.00029 0.00029 2.66323 R7 2.83924 0.00001 0.00000 -0.00019 -0.00019 2.83906 R8 2.65411 0.00003 0.00000 0.00017 0.00017 2.65428 R9 2.80192 0.00003 0.00000 0.00049 0.00050 2.80241 R10 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63805 R11 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R12 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R13 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R14 2.70734 0.00000 0.00000 -0.00022 -0.00021 2.70712 R15 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R16 2.10141 -0.00006 0.00000 -0.00018 -0.00018 2.10123 R17 3.48226 -0.00007 0.00000 -0.00008 -0.00009 3.48217 R18 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R19 3.17774 -0.00007 0.00000 -0.00047 -0.00047 3.17727 R20 2.76639 -0.00006 0.00000 -0.00007 -0.00007 2.76632 A1 2.09366 0.00000 0.00000 -0.00019 -0.00019 2.09347 A2 2.09459 0.00000 0.00000 0.00007 0.00007 2.09466 A3 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A4 2.09698 0.00001 0.00000 0.00027 0.00026 2.09724 A5 2.09192 0.00000 0.00000 -0.00009 -0.00009 2.09184 A6 2.09427 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A7 2.09510 0.00003 0.00000 0.00008 0.00009 2.09518 A8 2.11419 -0.00007 0.00000 -0.00132 -0.00130 2.11289 A9 2.07304 0.00003 0.00000 0.00132 0.00129 2.07433 A10 2.08426 -0.00003 0.00000 -0.00055 -0.00055 2.08371 A11 2.09287 -0.00018 0.00000 0.00122 0.00119 2.09406 A12 2.10590 0.00020 0.00000 -0.00078 -0.00077 2.10514 A13 2.09761 -0.00002 0.00000 0.00035 0.00035 2.09795 A14 2.09462 0.00002 0.00000 -0.00014 -0.00014 2.09448 A15 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09070 A16 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09868 A17 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A18 2.09185 0.00000 0.00000 0.00002 0.00002 2.09187 A19 1.97920 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A20 1.90005 0.00028 0.00000 0.00156 0.00154 1.90159 A21 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96467 A22 1.79412 -0.00001 0.00000 0.00042 0.00043 1.79455 A23 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A24 1.91501 -0.00017 0.00000 -0.00112 -0.00112 1.91389 A25 1.92626 -0.00018 0.00000 -0.00175 -0.00174 1.92452 A26 1.96015 0.00022 0.00000 0.00345 0.00341 1.96356 A27 1.96747 0.00006 0.00000 0.00021 0.00021 1.96768 A28 1.90113 -0.00014 0.00000 -0.00203 -0.00202 1.89911 A29 1.82643 0.00003 0.00000 -0.00058 -0.00058 1.82585 A30 1.87643 -0.00001 0.00000 0.00037 0.00039 1.87682 A31 1.77245 0.00009 0.00000 0.00074 0.00068 1.77314 A32 1.80585 -0.00020 0.00000 -0.00148 -0.00147 1.80438 A33 1.91551 -0.00007 0.00000 -0.00208 -0.00207 1.91344 A34 2.09278 -0.00024 0.00000 -0.00130 -0.00134 2.09144 D1 0.00994 0.00007 0.00000 0.00297 0.00297 0.01291 D2 -3.12811 0.00002 0.00000 0.00082 0.00082 -3.12729 D3 -3.13707 0.00004 0.00000 0.00176 0.00176 -3.13531 D4 0.00807 -0.00001 0.00000 -0.00039 -0.00039 0.00768 D5 -0.00741 -0.00004 0.00000 -0.00188 -0.00188 -0.00930 D6 3.13468 -0.00002 0.00000 -0.00076 -0.00076 3.13392 D7 3.13959 -0.00001 0.00000 -0.00067 -0.00067 3.13892 D8 -0.00149 0.00001 0.00000 0.00045 0.00045 -0.00104 D9 -0.00211 -0.00002 0.00000 -0.00045 -0.00045 -0.00256 D10 -3.09875 -0.00006 0.00000 -0.00255 -0.00255 -3.10129 D11 3.13593 0.00003 0.00000 0.00170 0.00170 3.13763 D12 0.03930 -0.00001 0.00000 -0.00040 -0.00040 0.03890 D13 -0.00819 -0.00006 0.00000 -0.00313 -0.00314 -0.01132 D14 3.11469 -0.00016 0.00000 -0.00972 -0.00972 3.10497 D15 3.08950 -0.00002 0.00000 -0.00114 -0.00115 3.08836 D16 -0.07080 -0.00012 0.00000 -0.00773 -0.00773 -0.07854 D17 0.23627 0.00003 0.00000 0.01020 0.01020 0.24648 D18 2.22173 0.00016 0.00000 0.01146 0.01146 2.23319 D19 -1.93406 0.00009 0.00000 0.01099 0.01098 -1.92307 D20 -2.86091 -0.00001 0.00000 0.00815 0.00816 -2.85276 D21 -0.87546 0.00012 0.00000 0.00941 0.00942 -0.86604 D22 1.25194 0.00005 0.00000 0.00894 0.00894 1.26088 D23 0.01072 0.00009 0.00000 0.00422 0.00422 0.01495 D24 -3.13731 0.00000 0.00000 -0.00046 -0.00046 -3.13776 D25 -3.11202 0.00019 0.00000 0.01084 0.01083 -3.10118 D26 0.02314 0.00010 0.00000 0.00616 0.00615 0.02929 D27 -1.35327 0.00001 0.00000 -0.00497 -0.00496 -1.35823 D28 0.77177 -0.00014 0.00000 -0.00643 -0.00645 0.76532 D29 2.89467 0.00006 0.00000 -0.00322 -0.00323 2.89145 D30 1.76938 -0.00009 0.00000 -0.01163 -0.01163 1.75774 D31 -2.38877 -0.00024 0.00000 -0.01310 -0.01311 -2.40189 D32 -0.26587 -0.00004 0.00000 -0.00989 -0.00990 -0.27576 D33 -0.00297 -0.00004 0.00000 -0.00174 -0.00174 -0.00471 D34 3.13812 -0.00006 0.00000 -0.00286 -0.00286 3.13526 D35 -3.13814 0.00005 0.00000 0.00294 0.00293 -3.13521 D36 0.00294 0.00003 0.00000 0.00182 0.00181 0.00476 D37 1.06441 -0.00002 0.00000 0.00585 0.00584 1.07025 D38 -3.11514 0.00005 0.00000 0.00633 0.00632 -3.10882 D39 -1.09299 0.00000 0.00000 0.00582 0.00582 -1.08717 D40 -0.52664 0.00021 0.00000 0.01702 0.01702 -0.50962 D41 -2.51292 0.00031 0.00000 0.01949 0.01950 -2.49342 D42 1.61266 0.00003 0.00000 0.01567 0.01566 1.62832 D43 -0.37361 0.00013 0.00000 0.01814 0.01813 -0.35548 D44 -2.70073 -0.00001 0.00000 0.01419 0.01419 -2.68654 D45 1.59618 0.00009 0.00000 0.01666 0.01667 1.61285 D46 -0.36424 -0.00011 0.00000 -0.01661 -0.01660 -0.38084 D47 1.53860 -0.00032 0.00000 -0.01863 -0.01864 1.51996 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.063868 0.001800 NO RMS Displacement 0.010624 0.001200 NO Predicted change in Energy=-2.073908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618201 0.573213 0.008560 2 6 0 -1.685428 1.454838 0.192975 3 6 0 -2.980899 0.960427 0.386975 4 6 0 -3.211956 -0.429808 0.393569 5 6 0 -2.135106 -1.308462 0.190539 6 6 0 -0.845805 -0.807459 0.002112 7 1 0 -3.926054 2.933028 0.233213 8 1 0 0.388875 0.960090 -0.136211 9 1 0 -1.508537 2.529796 0.184369 10 6 0 -4.151279 1.890531 0.536018 11 6 0 -4.576494 -0.953054 0.645483 12 1 0 -2.302730 -2.383776 0.190099 13 1 0 -0.013875 -1.494231 -0.148956 14 1 0 -4.810749 -0.910852 1.731628 15 16 0 -5.870667 -0.021604 -0.278103 16 8 0 -5.173476 1.504253 -0.390317 17 8 0 -6.993703 0.018576 0.660034 18 1 0 -4.562296 1.894719 1.563594 19 1 0 -4.680640 -2.020899 0.378977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396512 0.000000 3 C 2.423937 1.400115 0.000000 4 C 2.807463 2.433601 1.409320 0.000000 5 C 2.423803 2.799650 2.429364 1.404585 0.000000 6 C 1.399322 2.420616 2.798601 2.427866 1.395997 7 H 4.069532 2.684599 2.192742 3.441557 4.604298 8 H 1.088501 2.157747 3.410146 3.895955 3.409337 9 H 2.156809 1.089450 2.161439 3.421207 3.889069 10 C 3.807385 2.527435 1.502364 2.507308 3.797087 11 C 4.289900 3.789586 2.504827 1.482973 2.508717 12 H 3.407988 3.887933 3.417948 2.164736 1.088300 13 H 2.159710 3.407054 3.887904 3.413950 2.156245 14 H 4.769578 4.210887 2.942470 2.139613 3.113216 15 S 5.293806 4.462960 3.123695 2.772456 3.978698 16 O 4.666526 3.536827 2.389001 2.864023 4.180963 17 O 6.432657 5.518947 4.130889 3.817547 5.058401 18 H 4.440765 3.216902 2.181319 2.931860 4.246987 19 H 4.834257 4.592019 3.431835 2.165368 2.650060 6 7 8 9 10 6 C 0.000000 7 H 4.851040 0.000000 8 H 2.160509 4.758947 0.000000 9 H 3.407302 2.451402 2.483328 0.000000 10 C 4.300043 1.108701 4.683013 2.741606 0.000000 11 C 3.788557 3.961650 5.378295 4.664251 2.877284 12 H 2.154703 5.559267 4.304957 4.977346 4.669742 13 H 1.089305 5.920459 2.487180 4.305569 5.389241 14 H 4.326974 4.219401 5.833124 5.013649 3.116429 15 S 5.093656 3.573907 6.337643 5.074613 2.697285 16 O 4.922068 1.996559 5.594679 3.848868 1.432548 17 O 6.237937 4.252843 7.484846 6.051408 3.405726 18 H 4.853071 1.803552 5.317609 3.410430 1.106736 19 H 4.039855 5.013187 5.903533 5.550580 3.950211 11 12 13 14 15 11 C 0.000000 12 H 2.724765 0.000000 13 H 4.662778 2.478933 0.000000 14 H 1.111920 3.291804 5.185261 0.000000 15 S 1.842686 4.304561 6.040474 2.439919 0.000000 16 O 2.732695 4.867734 5.972491 3.235267 1.681340 17 O 2.605221 5.291254 7.187563 2.603351 1.463874 18 H 2.992146 5.029676 5.925027 2.821558 2.962427 19 H 1.105516 2.412843 4.725970 1.754650 2.417664 16 17 18 19 16 O 0.000000 17 O 2.573655 0.000000 18 H 2.084171 3.201261 0.000000 19 H 3.641620 3.096565 4.092601 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 3.164556 0.441728 -0.126112 2 6 0 2.065846 1.279209 0.078108 3 6 0 0.786458 0.734198 0.240742 4 6 0 0.603485 -0.662466 0.195635 5 6 0 1.711883 -1.495986 -0.026980 6 6 0 2.984827 -0.944801 -0.183877 7 1 0 -0.224759 2.677588 0.146958 8 1 0 4.158986 0.867722 -0.246414 9 1 0 2.205591 2.359204 0.109462 10 6 0 -0.416682 1.617840 0.410239 11 6 0 -0.744473 -1.240708 0.414390 12 1 0 1.581497 -2.575695 -0.067288 13 1 0 3.841351 -1.596902 -0.350361 14 1 0 -0.990209 -1.245413 1.498807 15 16 0 -2.061326 -0.321586 -0.489271 16 8 0 -1.416212 1.230240 -0.539971 17 8 0 -3.193818 -0.353385 0.437755 18 1 0 -0.837205 1.571223 1.432908 19 1 0 -0.809189 -2.301273 0.109135 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215390 0.6898760 0.5680279 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 341.0683480585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\exo\IRC calcs\E3_exo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 -0.000224 -0.000289 Ang= 0.05 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) = -0.789050920986E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042571 0.000008118 -0.000076480 2 6 0.000005601 0.000054889 0.000168277 3 6 -0.000136709 -0.000201478 -0.000143912 4 6 -0.000008715 0.000091338 0.000120023 5 6 0.000007394 0.000000097 0.000252335 6 6 0.000009288 -0.000026057 0.000019120 7 1 -0.000016876 -0.000000323 -0.000047967 8 1 0.000002731 -0.000001410 0.000040687 9 1 -0.000000364 0.000011762 -0.000030037 10 6 -0.000081922 0.000020419 0.000043938 11 6 0.000050555 0.000024329 -0.000377753 12 1 -0.000017817 -0.000002190 -0.000119452 13 1 -0.000008241 -0.000003621 -0.000023885 14 1 0.000014000 -0.000016132 0.000129378 15 16 0.000026181 0.000045795 0.000128018 16 8 0.000101999 -0.000148887 -0.000302641 17 8 -0.000063413 0.000056751 0.000245004 18 1 0.000031072 0.000026027 0.000098639 19 1 0.000042666 0.000060573 -0.000123292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377753 RMS 0.000106133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207219 RMS 0.000068649 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.34D-05 DEPred=-2.07D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.29D-02 DXNew= 5.0454D-01 1.8866D-01 Trust test= 1.61D+00 RLast= 6.29D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02461 0.04182 0.06437 0.06723 0.07011 Eigenvalues --- 0.07517 0.10065 0.11100 0.11508 0.11828 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19204 0.22000 0.22203 0.22792 0.23174 Eigenvalues --- 0.23670 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33509 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36488 0.39017 0.40416 Eigenvalues --- 0.41668 0.44339 0.45370 0.45859 0.46142 Eigenvalues --- 0.90468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.34195752D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67083 -1.67083 Iteration 1 RMS(Cart)= 0.02667483 RMS(Int)= 0.00045964 Iteration 2 RMS(Cart)= 0.00054192 RMS(Int)= 0.00010951 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63902 0.00005 -0.00032 0.00028 -0.00001 2.63901 R2 2.64433 0.00003 -0.00027 0.00006 -0.00018 2.64416 R3 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R4 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64608 R5 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R6 2.66323 -0.00015 0.00048 -0.00042 0.00004 2.66327 R7 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R8 2.65428 -0.00002 0.00028 -0.00010 0.00017 2.65445 R9 2.80241 -0.00016 0.00083 -0.00059 0.00023 2.80264 R10 2.63805 0.00001 -0.00003 -0.00004 -0.00005 2.63800 R11 2.05659 0.00000 -0.00003 0.00006 0.00002 2.05661 R12 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R13 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R14 2.70712 0.00005 -0.00036 -0.00003 -0.00033 2.70679 R15 2.09143 0.00008 -0.00005 0.00067 0.00063 2.09205 R16 2.10123 0.00012 -0.00030 0.00117 0.00087 2.10209 R17 3.48217 -0.00013 -0.00015 -0.00083 -0.00105 3.48113 R18 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08877 R19 3.17727 -0.00008 -0.00078 -0.00090 -0.00169 3.17558 R20 2.76632 0.00021 -0.00012 0.00067 0.00056 2.76688 A1 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A2 2.09466 0.00001 0.00012 0.00014 0.00025 2.09491 A3 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A4 2.09724 -0.00001 0.00043 0.00030 0.00068 2.09792 A5 2.09184 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A6 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A7 2.09518 0.00000 0.00014 -0.00019 -0.00002 2.09516 A8 2.11289 -0.00005 -0.00218 -0.00173 -0.00372 2.10917 A9 2.07433 0.00005 0.00216 0.00187 0.00381 2.07814 A10 2.08371 0.00005 -0.00092 -0.00010 -0.00099 2.08272 A11 2.09406 -0.00009 0.00199 0.00258 0.00430 2.09836 A12 2.10514 0.00003 -0.00128 -0.00242 -0.00352 2.10162 A13 2.09795 -0.00001 0.00058 0.00049 0.00101 2.09896 A14 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09406 A15 2.09070 0.00000 -0.00040 -0.00019 -0.00058 2.09012 A16 2.09868 -0.00001 -0.00002 -0.00020 -0.00022 2.09846 A17 2.09264 0.00001 0.00000 0.00022 0.00021 2.09285 A18 2.09187 0.00000 0.00003 -0.00001 0.00001 2.09188 A19 1.97880 -0.00001 -0.00067 -0.00084 -0.00140 1.97740 A20 1.90159 0.00008 0.00257 -0.00050 0.00186 1.90345 A21 1.96467 -0.00004 -0.00036 0.00043 0.00005 1.96472 A22 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79414 A23 1.90230 0.00001 -0.00035 0.00002 -0.00035 1.90195 A24 1.91389 0.00000 -0.00186 0.00208 0.00026 1.91416 A25 1.92452 -0.00015 -0.00291 -0.00169 -0.00449 1.92003 A26 1.96356 0.00017 0.00570 0.00480 0.01011 1.97367 A27 1.96768 -0.00001 0.00036 -0.00225 -0.00180 1.96588 A28 1.89911 -0.00006 -0.00338 -0.00066 -0.00397 1.89514 A29 1.82585 0.00006 -0.00098 0.00078 -0.00025 1.82560 A30 1.87682 -0.00004 0.00065 -0.00126 -0.00044 1.87638 A31 1.77314 0.00003 0.00114 0.00114 0.00164 1.77478 A32 1.80438 -0.00007 -0.00246 0.00008 -0.00227 1.80211 A33 1.91344 0.00002 -0.00345 0.00002 -0.00331 1.91013 A34 2.09144 -0.00015 -0.00224 -0.00160 -0.00424 2.08719 D1 0.01291 -0.00001 0.00496 -0.00309 0.00188 0.01479 D2 -3.12729 0.00002 0.00138 0.00272 0.00412 -3.12317 D3 -3.13531 0.00000 0.00293 -0.00189 0.00104 -3.13427 D4 0.00768 0.00002 -0.00065 0.00392 0.00328 0.01096 D5 -0.00930 -0.00001 -0.00314 -0.00069 -0.00384 -0.01314 D6 3.13392 -0.00002 -0.00127 -0.00268 -0.00397 3.12995 D7 3.13892 -0.00002 -0.00112 -0.00189 -0.00300 3.13593 D8 -0.00104 -0.00003 0.00075 -0.00388 -0.00313 -0.00417 D9 -0.00256 0.00003 -0.00074 0.00466 0.00392 0.00136 D10 -3.10129 0.00001 -0.00425 0.00619 0.00198 -3.09932 D11 3.13763 0.00000 0.00284 -0.00115 0.00168 3.13931 D12 0.03890 -0.00001 -0.00067 0.00037 -0.00026 0.03864 D13 -0.01132 -0.00003 -0.00524 -0.00246 -0.00772 -0.01904 D14 3.10497 -0.00003 -0.01625 0.00025 -0.01600 3.08897 D15 3.08836 -0.00002 -0.00192 -0.00404 -0.00599 3.08237 D16 -0.07854 -0.00002 -0.01292 -0.00133 -0.01427 -0.09281 D17 0.24648 0.00005 0.01705 0.00695 0.02400 0.27048 D18 2.23319 0.00006 0.01915 0.00467 0.02386 2.25705 D19 -1.92307 0.00008 0.01835 0.00724 0.02554 -1.89753 D20 -2.85276 0.00003 0.01363 0.00851 0.02217 -2.83059 D21 -0.86604 0.00004 0.01574 0.00623 0.02203 -0.84402 D22 1.26088 0.00007 0.01493 0.00880 0.02371 1.28458 D23 0.01495 0.00001 0.00706 -0.00130 0.00579 0.02074 D24 -3.13776 0.00007 -0.00077 0.00877 0.00802 -3.12974 D25 -3.10118 0.00002 0.01810 -0.00410 0.01397 -3.08721 D26 0.02929 0.00007 0.01028 0.00596 0.01621 0.04550 D27 -1.35823 -0.00005 -0.00830 -0.01550 -0.02379 -1.38202 D28 0.76532 -0.00011 -0.01077 -0.01425 -0.02515 0.74017 D29 2.89145 -0.00003 -0.00539 -0.01398 -0.01946 2.87198 D30 1.75774 -0.00005 -0.01944 -0.01272 -0.03213 1.72562 D31 -2.40189 -0.00011 -0.02191 -0.01146 -0.03349 -2.43537 D32 -0.27576 -0.00003 -0.01653 -0.01120 -0.02780 -0.30356 D33 -0.00471 0.00001 -0.00290 0.00289 -0.00003 -0.00475 D34 3.13526 0.00002 -0.00477 0.00488 0.00009 3.13535 D35 -3.13521 -0.00005 0.00490 -0.00716 -0.00226 -3.13747 D36 0.00476 -0.00003 0.00303 -0.00516 -0.00214 0.00262 D37 1.07025 0.00002 0.00975 0.00866 0.01825 1.08850 D38 -3.10882 0.00002 0.01056 0.00681 0.01728 -3.09154 D39 -1.08717 0.00002 0.00972 0.00710 0.01678 -1.07039 D40 -0.50962 0.00017 0.02844 0.02344 0.05190 -0.45773 D41 -2.49342 0.00016 0.03258 0.02299 0.05564 -2.43778 D42 1.62832 0.00006 0.02616 0.02403 0.05010 1.67842 D43 -0.35548 0.00004 0.03030 0.02358 0.05385 -0.30163 D44 -2.68654 0.00009 0.02371 0.02399 0.04768 -2.63886 D45 1.61285 0.00007 0.02784 0.02354 0.05142 1.66427 D46 -0.38084 -0.00015 -0.02774 -0.02160 -0.04928 -0.43013 D47 1.51996 -0.00020 -0.03114 -0.02099 -0.05220 1.46776 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.158070 0.001800 NO RMS Displacement 0.026650 0.001200 NO Predicted change in Energy=-3.862906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616978 0.574450 0.027798 2 6 0 -1.687281 1.454358 0.202273 3 6 0 -2.985154 0.958860 0.377471 4 6 0 -3.215258 -0.431568 0.379890 5 6 0 -2.135518 -1.308041 0.182242 6 6 0 -0.844323 -0.806074 0.010242 7 1 0 -3.926991 2.929002 0.191468 8 1 0 0.391732 0.962506 -0.101325 9 1 0 -1.511179 2.529515 0.198492 10 6 0 -4.154291 1.892332 0.512331 11 6 0 -4.576970 -0.962566 0.631572 12 1 0 -2.302925 -2.383341 0.171076 13 1 0 -0.010969 -1.491994 -0.136731 14 1 0 -4.796112 -0.946854 1.722037 15 16 0 -5.893667 -0.018894 -0.245495 16 8 0 -5.179348 1.493753 -0.405319 17 8 0 -6.970782 0.052845 0.743681 18 1 0 -4.563204 1.915358 1.540853 19 1 0 -4.679802 -2.024321 0.342001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396505 0.000000 3 C 2.424521 1.400246 0.000000 4 C 2.808398 2.433717 1.409341 0.000000 5 C 2.423549 2.798601 2.428752 1.404674 0.000000 6 C 1.399229 2.420125 2.798751 2.428626 1.395972 7 H 4.065327 2.681603 2.191600 3.440275 4.600216 8 H 1.088465 2.157866 3.410663 3.896843 3.409221 9 H 2.156620 1.089490 2.161387 3.421228 3.888045 10 C 3.805807 2.524698 1.502144 2.509947 3.798261 11 C 4.290513 3.791586 2.508051 1.483093 2.506380 12 H 3.407562 3.886892 3.417360 2.164573 1.088311 13 H 2.159747 3.406748 3.888041 3.414508 2.156221 14 H 4.759199 4.211928 2.952824 2.136815 3.095188 15 S 5.316972 4.479359 3.131060 2.781238 3.996066 16 O 4.674176 3.544750 2.390263 2.860256 4.178538 17 O 6.415246 5.492973 4.103681 3.804072 5.054404 18 H 4.433967 3.205503 2.181418 2.944971 4.257908 19 H 4.833102 4.590851 3.431101 2.164068 2.648011 6 7 8 9 10 6 C 0.000000 7 H 4.846284 0.000000 8 H 2.160592 4.754387 0.000000 9 H 3.406800 2.448629 2.483239 0.000000 10 C 4.299927 1.108740 4.680542 2.736885 0.000000 11 C 3.787241 3.969945 5.378759 4.667040 2.888480 12 H 2.154335 5.555088 4.304657 4.976321 4.671766 13 H 1.089296 5.915077 2.487567 4.305292 5.389068 14 H 4.308909 4.256792 5.820999 5.019673 3.152190 15 S 5.116730 3.570552 6.363189 5.088980 2.693049 16 O 4.924869 1.996119 5.604602 3.859126 1.432371 17 O 6.229700 4.223965 7.466467 6.019833 3.371922 18 H 4.855825 1.803630 5.306229 3.390277 1.107067 19 H 4.037956 5.012463 5.902384 5.549611 3.955419 11 12 13 14 15 11 C 0.000000 12 H 2.720651 0.000000 13 H 4.660360 2.478368 0.000000 14 H 1.112378 3.268786 5.162344 0.000000 15 S 1.842133 4.319442 6.065311 2.436580 0.000000 16 O 2.733405 4.861883 5.974861 3.260227 1.680445 17 O 2.602683 5.296392 7.183359 2.585685 1.464169 18 H 3.018183 5.046184 5.928506 2.877383 2.950000 19 H 1.105328 2.409909 4.723406 1.754697 2.416683 16 17 18 19 16 O 0.000000 17 O 2.570147 0.000000 18 H 2.084459 3.146565 0.000000 19 H 3.631099 3.118421 4.119698 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 3.168264 0.449721 -0.097163 2 6 0 2.063369 1.282066 0.094243 3 6 0 0.782494 0.732618 0.228989 4 6 0 0.604521 -0.664334 0.173395 5 6 0 1.719057 -1.491985 -0.040877 6 6 0 2.992969 -0.936450 -0.172282 7 1 0 -0.229503 2.672611 0.104885 8 1 0 4.163549 0.879423 -0.194736 9 1 0 2.199190 2.362277 0.135293 10 6 0 -0.422576 1.616384 0.381311 11 6 0 -0.739937 -1.254608 0.382139 12 1 0 1.592148 -2.571427 -0.096725 13 1 0 3.853451 -1.584895 -0.332459 14 1 0 -0.975497 -1.290186 1.468707 15 16 0 -2.077975 -0.325989 -0.478545 16 8 0 -1.418434 1.217049 -0.567628 17 8 0 -3.171423 -0.333163 0.495165 18 1 0 -0.847118 1.583586 1.403214 19 1 0 -0.798742 -2.307119 0.049706 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255136 0.6888839 0.5675371 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 341.0977556638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\exo\IRC calcs\E3_exo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000464 -0.000518 -0.000743 Ang= 0.12 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) = -0.789508773913E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033424 0.000050801 -0.000077787 2 6 0.000099011 0.000023071 -0.000148139 3 6 -0.000139207 -0.000371927 -0.000139524 4 6 0.000028196 0.000447011 0.000294130 5 6 0.000087311 -0.000115598 0.000035179 6 6 -0.000013395 -0.000057465 -0.000023167 7 1 -0.000006938 0.000069400 -0.000020074 8 1 -0.000004517 -0.000000066 0.000030211 9 1 0.000021698 -0.000003009 0.000042467 10 6 -0.000091852 0.000206022 0.000319129 11 6 -0.000117989 0.000088803 -0.000286997 12 1 0.000016266 -0.000026987 0.000038931 13 1 -0.000007752 0.000002041 0.000011862 14 1 0.000018755 -0.000016479 0.000245787 15 16 0.000374647 0.000104331 -0.000036423 16 8 0.000131098 -0.000287666 -0.000330389 17 8 -0.000402566 -0.000060871 0.000283003 18 1 0.000041075 -0.000009711 0.000025543 19 1 -0.000000415 -0.000041700 -0.000263744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447011 RMS 0.000164528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484359 RMS 0.000087301 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.58D-05 DEPred=-3.86D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D-01 5.3246D-01 Trust test= 1.19D+00 RLast= 1.77D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01365 0.01520 0.01666 0.02067 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06693 0.07137 Eigenvalues --- 0.07731 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14894 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19475 0.22000 0.22281 0.22854 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33555 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36576 0.38991 0.40427 Eigenvalues --- 0.41665 0.44435 0.45408 0.45869 0.46143 Eigenvalues --- 0.90834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.95142856D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35720 -0.58939 0.23219 Iteration 1 RMS(Cart)= 0.01025309 RMS(Int)= 0.00007475 Iteration 2 RMS(Cart)= 0.00008290 RMS(Int)= 0.00003277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63901 -0.00002 0.00004 -0.00022 -0.00018 2.63884 R2 2.64416 0.00003 -0.00002 -0.00003 -0.00004 2.64412 R3 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R4 2.64608 0.00012 0.00011 0.00025 0.00036 2.64644 R5 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R6 2.66327 -0.00024 -0.00005 -0.00032 -0.00038 2.66289 R7 2.83864 0.00011 -0.00011 0.00026 0.00017 2.83881 R8 2.65445 0.00014 0.00002 0.00054 0.00056 2.65501 R9 2.80264 0.00000 -0.00003 0.00064 0.00060 2.80324 R10 2.63800 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R11 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R12 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R13 2.09521 0.00007 0.00003 0.00026 0.00029 2.09551 R14 2.70679 0.00016 -0.00007 0.00022 0.00017 2.70696 R15 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R16 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 R17 3.48113 -0.00016 -0.00035 -0.00057 -0.00095 3.48018 R18 2.08877 0.00011 -0.00010 0.00043 0.00033 2.08910 R19 3.17558 -0.00005 -0.00050 -0.00042 -0.00092 3.17466 R20 2.76688 0.00048 0.00022 0.00055 0.00077 2.76765 A1 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A2 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A3 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A4 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A5 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A6 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A7 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A8 2.10917 0.00000 -0.00103 -0.00045 -0.00143 2.10774 A9 2.07814 0.00003 0.00106 0.00055 0.00155 2.07969 A10 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A11 2.09836 0.00008 0.00126 0.00136 0.00255 2.10091 A12 2.10162 -0.00014 -0.00108 -0.00120 -0.00222 2.09940 A13 2.09896 -0.00002 0.00028 0.00011 0.00037 2.09934 A14 2.09406 0.00002 -0.00011 0.00007 -0.00004 2.09403 A15 2.09012 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A16 2.09846 -0.00003 -0.00007 -0.00011 -0.00018 2.09828 A17 2.09285 0.00002 0.00008 0.00006 0.00013 2.09299 A18 2.09188 0.00001 0.00000 0.00004 0.00004 2.09192 A19 1.97740 0.00004 -0.00041 0.00029 -0.00009 1.97731 A20 1.90345 -0.00019 0.00031 -0.00120 -0.00093 1.90251 A21 1.96472 0.00003 0.00007 0.00011 0.00018 1.96490 A22 1.79414 0.00004 -0.00025 0.00025 0.00002 1.79416 A23 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A24 1.91416 0.00010 0.00035 0.00037 0.00074 1.91489 A25 1.92003 -0.00003 -0.00120 -0.00020 -0.00137 1.91867 A26 1.97367 0.00001 0.00282 0.00144 0.00413 1.97780 A27 1.96588 -0.00003 -0.00069 -0.00104 -0.00169 1.96418 A28 1.89514 0.00006 -0.00095 0.00033 -0.00059 1.89455 A29 1.82560 0.00008 0.00005 0.00095 0.00098 1.82658 A30 1.87638 -0.00007 -0.00025 -0.00151 -0.00169 1.87469 A31 1.77478 -0.00003 0.00043 0.00046 0.00069 1.77547 A32 1.80211 0.00007 -0.00047 0.00046 0.00002 1.80214 A33 1.91013 0.00013 -0.00070 0.00117 0.00051 1.91064 A34 2.08719 0.00007 -0.00120 -0.00038 -0.00170 2.08550 D1 0.01479 -0.00001 -0.00002 0.00107 0.00106 0.01585 D2 -3.12317 -0.00004 0.00128 -0.00259 -0.00131 -3.12447 D3 -3.13427 0.00003 -0.00004 0.00254 0.00250 -3.13177 D4 0.01096 -0.00001 0.00126 -0.00113 0.00013 0.01109 D5 -0.01314 0.00002 -0.00094 0.00062 -0.00031 -0.01345 D6 3.12995 0.00002 -0.00124 0.00147 0.00023 3.13018 D7 3.13593 -0.00001 -0.00092 -0.00084 -0.00176 3.13417 D8 -0.00417 -0.00002 -0.00122 0.00001 -0.00121 -0.00538 D9 0.00136 -0.00002 0.00150 -0.00203 -0.00053 0.00084 D10 -3.09932 -0.00001 0.00130 -0.00213 -0.00082 -3.10013 D11 3.13931 0.00001 0.00021 0.00163 0.00184 3.14116 D12 0.03864 0.00002 0.00000 0.00154 0.00155 0.04018 D13 -0.01904 0.00004 -0.00203 0.00131 -0.00072 -0.01976 D14 3.08897 0.00011 -0.00346 0.00306 -0.00039 3.08858 D15 3.08237 0.00003 -0.00187 0.00138 -0.00051 3.08186 D16 -0.09281 0.00010 -0.00330 0.00313 -0.00017 -0.09299 D17 0.27048 0.00003 0.00620 0.00008 0.00628 0.27676 D18 2.25705 -0.00002 0.00586 -0.00020 0.00568 2.26273 D19 -1.89753 -0.00001 0.00657 -0.00049 0.00607 -1.89146 D20 -2.83059 0.00004 0.00602 0.00000 0.00603 -2.82456 D21 -0.84402 -0.00001 0.00568 -0.00027 0.00543 -0.83859 D22 1.28458 0.00000 0.00639 -0.00057 0.00582 1.29041 D23 0.02074 -0.00003 0.00109 0.00037 0.00147 0.02220 D24 -3.12974 -0.00001 0.00297 -0.00279 0.00019 -3.12955 D25 -3.08721 -0.00010 0.00248 -0.00143 0.00104 -3.08616 D26 0.04550 -0.00009 0.00436 -0.00459 -0.00023 0.04527 D27 -1.38202 -0.00009 -0.00735 -0.00863 -0.01598 -1.39800 D28 0.74017 -0.00004 -0.00749 -0.00735 -0.01488 0.72529 D29 2.87198 -0.00016 -0.00620 -0.00905 -0.01528 2.85670 D30 1.72562 -0.00002 -0.00878 -0.00684 -0.01560 1.71001 D31 -2.43537 0.00004 -0.00892 -0.00556 -0.01451 -2.44988 D32 -0.30356 -0.00008 -0.00763 -0.00726 -0.01491 -0.31847 D33 -0.00475 0.00000 0.00039 -0.00134 -0.00095 -0.00570 D34 3.13535 0.00000 0.00070 -0.00219 -0.00150 3.13385 D35 -3.13747 -0.00002 -0.00149 0.00181 0.00032 -3.13716 D36 0.00262 -0.00001 -0.00118 0.00096 -0.00022 0.00240 D37 1.08850 0.00005 0.00516 0.00354 0.00867 1.09716 D38 -3.09154 0.00002 0.00471 0.00346 0.00814 -3.08340 D39 -1.07039 0.00007 0.00464 0.00395 0.00858 -1.06181 D40 -0.45773 0.00007 0.01458 0.00863 0.02322 -0.43451 D41 -2.43778 -0.00008 0.01535 0.00706 0.02242 -2.41536 D42 1.67842 0.00007 0.01426 0.00958 0.02381 1.70224 D43 -0.30163 -0.00008 0.01502 0.00800 0.02302 -0.27861 D44 -2.63886 0.00016 0.01374 0.01010 0.02383 -2.61504 D45 1.66427 0.00000 0.01450 0.00852 0.02303 1.68730 D46 -0.43013 -0.00011 -0.01375 -0.00738 -0.02111 -0.45124 D47 1.46776 0.00000 -0.01432 -0.00626 -0.02061 1.44715 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.058642 0.001800 NO RMS Displacement 0.010248 0.001200 NO Predicted change in Energy=-6.995313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617015 0.574955 0.032314 2 6 0 -1.688290 1.454372 0.202502 3 6 0 -2.986759 0.958684 0.374233 4 6 0 -3.216435 -0.431612 0.376820 5 6 0 -2.135506 -1.307706 0.181914 6 6 0 -0.843859 -0.805625 0.014275 7 1 0 -3.927333 2.928643 0.178494 8 1 0 0.392164 0.963352 -0.091738 9 1 0 -1.512178 2.529534 0.200295 10 6 0 -4.155154 1.893774 0.505277 11 6 0 -4.577606 -0.966504 0.625020 12 1 0 -2.302317 -2.383144 0.170676 13 1 0 -0.009820 -1.491430 -0.129133 14 1 0 -4.792069 -0.966169 1.717079 15 16 0 -5.901839 -0.016316 -0.232393 16 8 0 -5.180443 1.490417 -0.410167 17 8 0 -6.962018 0.065778 0.774713 18 1 0 -4.563249 1.922641 1.534043 19 1 0 -4.679294 -2.024316 0.320334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396412 0.000000 3 C 2.424839 1.400436 0.000000 4 C 2.808708 2.433629 1.409142 0.000000 5 C 2.423346 2.798125 2.428609 1.404969 0.000000 6 C 1.399208 2.419933 2.798995 2.429082 1.395901 7 H 4.064409 2.680926 2.191742 3.440352 4.599708 8 H 1.088432 2.157768 3.410904 3.897108 3.409062 9 H 2.156366 1.089492 2.161530 3.421116 3.887581 10 C 3.805444 2.523919 1.502236 2.510998 3.799081 11 C 4.291116 3.793061 2.509988 1.483409 2.505317 12 H 3.407306 3.886459 3.417266 2.164851 1.088356 13 H 2.159791 3.406610 3.888265 3.414906 2.156165 14 H 4.758631 4.217393 2.960986 2.136508 3.087184 15 S 5.324381 4.483977 3.133099 2.784781 4.003074 16 O 4.675333 3.545673 2.389618 2.858474 4.177523 17 O 6.408548 5.483415 4.093941 3.799357 5.053028 18 H 4.432179 3.202759 2.181672 2.948827 4.261142 19 H 4.831280 4.589254 3.430141 2.163297 2.646421 6 7 8 9 10 6 C 0.000000 7 H 4.845568 0.000000 8 H 2.160618 4.753256 0.000000 9 H 3.406543 2.448006 2.482887 0.000000 10 C 4.300292 1.108893 4.679766 2.735421 0.000000 11 C 3.786787 3.974219 5.379284 4.668996 2.893785 12 H 2.154095 5.554801 4.304430 4.975901 4.673006 13 H 1.089274 5.914270 2.487759 4.305085 5.389423 14 H 4.302752 4.276047 5.819891 5.027748 3.170709 15 S 5.125135 3.569354 6.371342 5.092906 2.691376 16 O 4.925233 1.996322 5.606527 3.861165 1.432464 17 O 6.226514 4.214356 7.459247 6.008395 3.360454 18 H 4.856644 1.803868 5.302783 3.384705 1.107128 19 H 4.036017 5.011723 5.900478 5.548204 3.957316 11 12 13 14 15 11 C 0.000000 12 H 2.718498 0.000000 13 H 4.659289 2.478020 0.000000 14 H 1.112918 3.255463 5.153087 0.000000 15 S 1.841631 4.326764 6.074744 2.436031 0.000000 16 O 2.733402 4.860603 5.975428 3.272740 1.679958 17 O 2.602583 5.298574 7.181567 2.581017 1.464575 18 H 3.028810 5.050778 5.929229 2.903633 2.944770 19 H 1.105504 2.408562 4.721226 1.755929 2.414992 16 17 18 19 16 O 0.000000 17 O 2.570515 0.000000 18 H 2.085113 3.127079 0.000000 19 H 3.624656 3.128223 4.130983 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 3.168992 0.452856 -0.088399 2 6 0 2.061860 1.283228 0.097901 3 6 0 0.780780 0.732007 0.225227 4 6 0 0.604924 -0.664890 0.166627 5 6 0 1.721991 -1.490549 -0.044052 6 6 0 2.995937 -0.933373 -0.167154 7 1 0 -0.231693 2.671378 0.093051 8 1 0 4.164375 0.884017 -0.177819 9 1 0 2.196355 2.363446 0.142985 10 6 0 -0.424876 1.615915 0.372914 11 6 0 -0.738577 -1.260812 0.367583 12 1 0 1.597023 -2.570130 -0.102406 13 1 0 3.858122 -1.580538 -0.323142 14 1 0 -0.971260 -1.314070 1.454602 15 16 0 -2.083863 -0.326572 -0.474442 16 8 0 -1.418266 1.212492 -0.577022 17 8 0 -3.163237 -0.326688 0.515474 18 1 0 -0.851054 1.586447 1.394304 19 1 0 -0.794215 -2.308110 0.017999 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259754 0.6886177 0.5673987 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 341.0993503964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\exo\IRC calcs\E3_exo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000170 -0.000285 Ang= -0.04 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) = -0.789613720529E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032675 0.000100741 -0.000018615 2 6 0.000119198 0.000001819 0.000023554 3 6 -0.000106101 -0.000269258 -0.000123345 4 6 -0.000038630 0.000330195 0.000113336 5 6 0.000078543 -0.000069921 0.000140955 6 6 -0.000069938 -0.000106967 -0.000024362 7 1 -0.000008572 -0.000006956 0.000019748 8 1 0.000002903 0.000001201 -0.000039815 9 1 -0.000008167 0.000003455 -0.000028923 10 6 -0.000004621 0.000154303 0.000226211 11 6 -0.000040508 0.000076795 -0.000025438 12 1 -0.000003710 -0.000001388 0.000018664 13 1 -0.000003043 0.000003006 -0.000013008 14 1 0.000053219 -0.000017727 0.000046447 15 16 0.000227085 0.000126436 -0.000086511 16 8 0.000017127 -0.000218672 -0.000179287 17 8 -0.000211577 -0.000050989 0.000158558 18 1 0.000029214 -0.000020440 -0.000025777 19 1 0.000000254 -0.000035633 -0.000182393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330195 RMS 0.000107021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259330 RMS 0.000058030 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-05 DEPred=-7.00D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 8.4853D-01 2.3233D-01 Trust test= 1.50D+00 RLast= 7.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01439 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02601 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07506 0.10179 0.11190 0.11510 0.11837 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19261 0.21999 0.22251 0.22803 0.23074 Eigenvalues --- 0.23846 0.24687 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33095 0.33463 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36575 0.38762 0.40388 Eigenvalues --- 0.41697 0.44166 0.45325 0.45857 0.46185 Eigenvalues --- 0.89767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.03694107D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77493 -0.66417 -0.57903 0.46827 Iteration 1 RMS(Cart)= 0.00771610 RMS(Int)= 0.00004029 Iteration 2 RMS(Cart)= 0.00004941 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R4 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R5 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R6 2.66289 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R7 2.83881 0.00003 0.00018 -0.00011 0.00008 2.83889 R8 2.65501 0.00005 0.00037 0.00011 0.00048 2.65549 R9 2.80324 -0.00007 0.00026 0.00004 0.00028 2.80352 R10 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R11 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R12 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R13 2.09551 -0.00001 0.00023 -0.00019 0.00004 2.09555 R14 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R15 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R16 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 R17 3.48018 -0.00007 -0.00081 0.00005 -0.00076 3.47942 R18 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 R19 3.17466 -0.00009 -0.00068 -0.00039 -0.00106 3.17360 R20 2.76765 0.00026 0.00069 0.00007 0.00076 2.76841 A1 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A2 2.09493 0.00001 0.00001 0.00005 0.00006 2.09500 A3 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A4 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A5 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A6 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A7 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A8 2.10774 0.00001 -0.00091 -0.00001 -0.00093 2.10681 A9 2.07969 -0.00001 0.00102 -0.00008 0.00096 2.08065 A10 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A11 2.10091 0.00009 0.00189 0.00057 0.00247 2.10338 A12 2.09940 -0.00014 -0.00175 -0.00058 -0.00232 2.09707 A13 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A14 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09391 A15 2.08978 0.00001 -0.00022 0.00008 -0.00013 2.08964 A16 2.09828 -0.00002 -0.00015 0.00000 -0.00015 2.09813 A17 2.09299 0.00001 0.00013 -0.00006 0.00007 2.09306 A18 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A19 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A20 1.90251 -0.00011 -0.00124 -0.00014 -0.00135 1.90117 A21 1.96490 0.00001 0.00025 -0.00018 0.00006 1.96496 A22 1.79416 0.00002 -0.00023 0.00058 0.00034 1.79449 A23 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A24 1.91489 0.00006 0.00112 -0.00053 0.00058 1.91548 A25 1.91867 -0.00002 -0.00074 -0.00021 -0.00096 1.91771 A26 1.97780 -0.00001 0.00272 0.00050 0.00322 1.98102 A27 1.96418 -0.00003 -0.00161 -0.00035 -0.00195 1.96223 A28 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A29 1.82658 0.00005 0.00101 0.00037 0.00137 1.82796 A30 1.87469 -0.00005 -0.00154 -0.00059 -0.00213 1.87256 A31 1.77547 -0.00004 0.00040 0.00012 0.00053 1.77600 A32 1.80214 0.00001 0.00046 -0.00057 -0.00011 1.80202 A33 1.91064 0.00009 0.00099 0.00006 0.00105 1.91169 A34 2.08550 0.00005 -0.00116 -0.00023 -0.00136 2.08414 D1 0.01585 -0.00004 -0.00036 -0.00134 -0.00171 0.01414 D2 -3.12447 0.00000 -0.00094 0.00041 -0.00054 -3.12501 D3 -3.13177 -0.00004 0.00123 -0.00272 -0.00149 -3.13326 D4 0.01109 0.00000 0.00065 -0.00097 -0.00032 0.01077 D5 -0.01345 0.00002 0.00021 0.00094 0.00115 -0.01230 D6 3.13018 0.00001 0.00010 0.00046 0.00056 3.13074 D7 3.13417 0.00002 -0.00138 0.00231 0.00093 3.13510 D8 -0.00538 0.00001 -0.00150 0.00184 0.00034 -0.00504 D9 0.00084 0.00001 0.00023 -0.00029 -0.00005 0.00078 D10 -3.10013 0.00001 0.00078 -0.00109 -0.00032 -3.10046 D11 3.14116 -0.00003 0.00082 -0.00204 -0.00122 3.13993 D12 0.04018 -0.00003 0.00136 -0.00285 -0.00149 0.03869 D13 -0.01976 0.00005 0.00005 0.00230 0.00236 -0.01741 D14 3.08858 0.00008 0.00248 0.00109 0.00358 3.09215 D15 3.08186 0.00004 -0.00052 0.00310 0.00258 3.08444 D16 -0.09299 0.00008 0.00191 0.00188 0.00380 -0.08919 D17 0.27676 0.00000 0.00275 -0.00077 0.00197 0.27873 D18 2.26273 -0.00003 0.00167 -0.00001 0.00167 2.26440 D19 -1.89146 -0.00002 0.00239 -0.00090 0.00150 -1.88996 D20 -2.82456 0.00000 0.00331 -0.00158 0.00173 -2.82284 D21 -0.83859 -0.00002 0.00223 -0.00081 0.00142 -0.83717 D22 1.29041 -0.00002 0.00295 -0.00171 0.00125 1.29166 D23 0.02220 -0.00006 -0.00020 -0.00271 -0.00292 0.01928 D24 -3.12955 -0.00001 0.00125 -0.00257 -0.00133 -3.13088 D25 -3.08616 -0.00011 -0.00272 -0.00152 -0.00423 -3.09039 D26 0.04527 -0.00005 -0.00127 -0.00138 -0.00264 0.04263 D27 -1.39800 -0.00007 -0.01269 -0.00334 -0.01603 -1.41403 D28 0.72529 -0.00001 -0.01130 -0.00276 -0.01405 0.71124 D29 2.85670 -0.00010 -0.01249 -0.00344 -0.01593 2.84077 D30 1.71001 -0.00002 -0.01020 -0.00455 -0.01475 1.69526 D31 -2.44988 0.00003 -0.00881 -0.00397 -0.01277 -2.46265 D32 -0.31847 -0.00006 -0.01000 -0.00466 -0.01466 -0.33313 D33 -0.00570 0.00003 0.00007 0.00111 0.00118 -0.00452 D34 3.13385 0.00005 0.00019 0.00158 0.00177 3.13563 D35 -3.13716 -0.00002 -0.00138 0.00096 -0.00041 -3.13756 D36 0.00240 -0.00001 -0.00126 0.00144 0.00018 0.00258 D37 1.09716 0.00002 0.00600 0.00099 0.00701 1.10417 D38 -3.08340 0.00001 0.00527 0.00152 0.00680 -3.07660 D39 -1.06181 0.00004 0.00578 0.00166 0.00744 -1.05436 D40 -0.43451 0.00002 0.01577 0.00250 0.01827 -0.41624 D41 -2.41536 -0.00006 0.01441 0.00258 0.01698 -2.39837 D42 1.70224 0.00003 0.01667 0.00278 0.01946 1.72170 D43 -0.27861 -0.00006 0.01531 0.00286 0.01818 -0.26044 D44 -2.61504 0.00010 0.01710 0.00306 0.02017 -2.59487 D45 1.68730 0.00001 0.01574 0.00314 0.01888 1.70618 D46 -0.45124 -0.00003 -0.01404 -0.00169 -0.01574 -0.46698 D47 1.44715 0.00000 -0.01302 -0.00225 -0.01527 1.43188 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039829 0.001800 NO RMS Displacement 0.007713 0.001200 NO Predicted change in Energy=-4.028764D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617363 0.575397 0.033650 2 6 0 -1.688963 1.454545 0.201955 3 6 0 -2.987759 0.958797 0.372865 4 6 0 -3.217204 -0.431117 0.376432 5 6 0 -2.135234 -1.307354 0.186157 6 6 0 -0.843677 -0.805430 0.018688 7 1 0 -3.927281 2.929063 0.173002 8 1 0 0.391656 0.963965 -0.091125 9 1 0 -1.513244 2.529766 0.197860 10 6 0 -4.155500 1.895011 0.502164 11 6 0 -4.578270 -0.969299 0.618938 12 1 0 -2.301694 -2.382883 0.176948 13 1 0 -0.009363 -1.491286 -0.122728 14 1 0 -4.790498 -0.983522 1.711609 15 16 0 -5.906928 -0.013169 -0.224037 16 8 0 -5.180223 1.489011 -0.413050 17 8 0 -6.955542 0.074791 0.795197 18 1 0 -4.563560 1.926173 1.530776 19 1 0 -4.678373 -2.023130 0.299257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396265 0.000000 3 C 2.425044 1.400659 0.000000 4 C 2.808869 2.433451 1.408729 0.000000 5 C 2.423209 2.797766 2.428394 1.405225 0.000000 6 C 1.399330 2.419831 2.799111 2.429346 1.395741 7 H 4.063831 2.680506 2.191939 3.440407 4.599873 8 H 1.088427 2.157670 3.411123 3.897273 3.408952 9 H 2.156184 1.089493 2.161658 3.420847 3.887223 10 C 3.805168 2.523478 1.502276 2.511389 3.799536 11 C 4.291553 3.794336 2.511539 1.483559 2.503997 12 H 3.407187 3.886119 3.417001 2.165028 1.088373 13 H 2.159930 3.406523 3.888362 3.415167 2.156054 14 H 4.760340 4.224068 2.968958 2.136142 3.079334 15 S 5.328444 4.486300 3.134097 2.787447 4.008597 16 O 4.674819 3.545182 2.388659 2.857204 4.177399 17 O 6.403364 5.476542 4.086947 3.795586 5.051397 18 H 4.431529 3.201797 2.181679 2.949915 4.261509 19 H 4.828529 4.586967 3.428627 2.162285 2.644368 6 7 8 9 10 6 C 0.000000 7 H 4.845500 0.000000 8 H 2.160756 4.752325 0.000000 9 H 3.406458 2.446964 2.482718 0.000000 10 C 4.300500 1.108916 4.679259 2.734416 0.000000 11 C 3.786071 3.977420 5.379764 4.670669 2.897695 12 H 2.153884 5.555117 4.304346 4.975562 4.673622 13 H 1.089255 5.914138 2.487986 4.305032 5.389615 14 H 4.298267 4.291943 5.822138 5.037363 3.186210 15 S 5.130605 3.568385 6.375314 5.094014 2.689985 16 O 4.925088 1.996765 5.605814 3.860456 1.432659 17 O 6.223556 4.207654 7.453691 6.000194 3.352507 18 H 4.856500 1.803937 5.301940 3.383107 1.107035 19 H 4.033163 5.010418 5.897486 5.545916 3.958080 11 12 13 14 15 11 C 0.000000 12 H 2.715948 0.000000 13 H 4.658052 2.477808 0.000000 14 H 1.113182 3.241534 5.146054 0.000000 15 S 1.841229 4.332903 6.080820 2.436130 0.000000 16 O 2.733246 4.860617 5.975304 3.283212 1.679396 17 O 2.602424 5.299122 7.179455 2.578226 1.464979 18 H 3.035691 5.051421 5.929065 2.924129 2.940248 19 H 1.105792 2.406863 4.718113 1.757297 2.413116 16 17 18 19 16 O 0.000000 17 O 2.571310 0.000000 18 H 2.085628 3.112920 0.000000 19 H 3.618614 3.135717 4.138456 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 3.168911 0.455359 -0.084699 2 6 0 2.060465 1.284140 0.099754 3 6 0 0.779426 0.731441 0.223490 4 6 0 0.605164 -0.665161 0.163048 5 6 0 1.724254 -1.489679 -0.043020 6 6 0 2.997753 -0.931244 -0.163200 7 1 0 -0.233584 2.670628 0.089477 8 1 0 4.163853 0.887819 -0.172689 9 1 0 2.193521 2.364525 0.145142 10 6 0 -0.426621 1.615161 0.369514 11 6 0 -0.737705 -1.265753 0.355251 12 1 0 1.600702 -2.569432 -0.101527 13 1 0 3.860998 -1.577432 -0.317236 14 1 0 -0.969007 -1.335732 1.441886 15 16 0 -2.087653 -0.326078 -0.472261 16 8 0 -1.417681 1.209950 -0.582387 17 8 0 -3.157259 -0.323280 0.528789 18 1 0 -0.854202 1.585685 1.390215 19 1 0 -0.790186 -2.307762 -0.011137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257667 0.6885827 0.5673915 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 341.1081846569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\exo\IRC calcs\E3_exo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 -0.000106 -0.000218 Ang= -0.04 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) = -0.789668809684E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024384 0.000081334 0.000030235 2 6 0.000094689 -0.000008608 -0.000046038 3 6 -0.000022103 -0.000049317 -0.000026077 4 6 -0.000050247 0.000111969 0.000030387 5 6 0.000098499 -0.000043981 -0.000001424 6 6 -0.000060059 -0.000076891 -0.000011648 7 1 -0.000016231 -0.000046075 0.000029782 8 1 0.000005976 -0.000009102 -0.000027884 9 1 -0.000014278 0.000005723 0.000003992 10 6 0.000046276 0.000066412 0.000046235 11 6 -0.000009255 -0.000023525 0.000118052 12 1 -0.000005759 0.000003559 0.000034911 13 1 0.000011156 0.000008242 0.000009736 14 1 0.000019019 -0.000011460 -0.000079418 15 16 0.000016517 0.000093770 -0.000024195 16 8 -0.000073204 -0.000061041 -0.000030464 17 8 -0.000002288 -0.000014064 -0.000007058 18 1 -0.000004572 -0.000009242 -0.000005048 19 1 -0.000009753 -0.000017704 -0.000044077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118052 RMS 0.000045615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081434 RMS 0.000022716 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.51D-06 DEPred=-4.03D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 8.4853D-01 1.9400D-01 Trust test= 1.37D+00 RLast= 6.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01018 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02514 0.04110 0.06426 0.06494 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11494 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19197 0.21999 0.22215 0.22743 0.23126 Eigenvalues --- 0.23784 0.24541 0.31278 0.32626 0.32897 Eigenvalues --- 0.32981 0.33110 0.33569 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36619 0.38416 0.40339 Eigenvalues --- 0.41690 0.43962 0.45299 0.45833 0.46166 Eigenvalues --- 0.89670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.79542334D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52460 -0.66905 -0.03280 0.39592 -0.21866 Iteration 1 RMS(Cart)= 0.00228783 RMS(Int)= 0.00001535 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00001523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R2 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R3 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R4 2.64686 0.00006 0.00011 0.00014 0.00024 2.64711 R5 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R6 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66190 R7 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R8 2.65549 0.00007 0.00018 0.00013 0.00031 2.65580 R9 2.80352 0.00002 0.00013 0.00004 0.00017 2.80370 R10 2.63757 -0.00004 -0.00013 -0.00004 -0.00018 2.63739 R11 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R12 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R13 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R14 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R15 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R16 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10326 R17 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R18 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 R19 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 R20 2.76841 0.00000 0.00018 -0.00009 0.00009 2.76850 A1 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A2 2.09500 0.00001 0.00000 0.00011 0.00012 2.09511 A3 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A4 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A5 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A6 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A7 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A8 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A9 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A10 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A11 2.10338 0.00003 0.00043 0.00007 0.00053 2.10390 A12 2.09707 -0.00003 -0.00044 -0.00002 -0.00049 2.09659 A13 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A14 2.09391 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A15 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A16 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A17 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A18 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A19 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A20 1.90117 0.00000 -0.00057 0.00025 -0.00031 1.90086 A21 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A22 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A23 1.90225 0.00000 0.00010 -0.00008 0.00002 1.90227 A24 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A25 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A26 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A27 1.96223 0.00000 -0.00041 0.00001 -0.00043 1.96180 A28 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A29 1.82796 0.00001 0.00049 -0.00012 0.00038 1.82834 A30 1.87256 0.00000 -0.00071 0.00006 -0.00068 1.87188 A31 1.77600 0.00001 0.00004 0.00022 0.00035 1.77635 A32 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A33 1.91169 0.00001 0.00061 -0.00019 0.00041 1.91210 A34 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 D1 0.01414 -0.00001 -0.00073 -0.00005 -0.00078 0.01335 D2 -3.12501 -0.00001 -0.00064 -0.00045 -0.00110 -3.12611 D3 -3.13326 -0.00001 -0.00094 0.00015 -0.00079 -3.13405 D4 0.01077 -0.00001 -0.00085 -0.00025 -0.00111 0.00967 D5 -0.01230 0.00001 0.00092 0.00021 0.00113 -0.01117 D6 3.13074 0.00001 0.00080 0.00034 0.00113 3.13188 D7 3.13510 0.00001 0.00113 0.00001 0.00114 3.13624 D8 -0.00504 0.00001 0.00101 0.00014 0.00114 -0.00390 D9 0.00078 -0.00001 -0.00074 -0.00025 -0.00100 -0.00021 D10 -3.10046 -0.00001 -0.00096 -0.00061 -0.00157 -3.10202 D11 3.13993 -0.00001 -0.00083 0.00015 -0.00068 3.13925 D12 0.03869 -0.00001 -0.00105 -0.00020 -0.00125 0.03744 D13 -0.01741 0.00002 0.00202 0.00039 0.00242 -0.01499 D14 3.09215 0.00003 0.00264 0.00065 0.00329 3.09545 D15 3.08444 0.00003 0.00224 0.00074 0.00298 3.08742 D16 -0.08919 0.00003 0.00286 0.00100 0.00386 -0.08533 D17 0.27873 -0.00001 -0.00190 -0.00005 -0.00194 0.27679 D18 2.26440 -0.00001 -0.00167 -0.00016 -0.00184 2.26256 D19 -1.88996 -0.00001 -0.00222 0.00009 -0.00212 -1.89208 D20 -2.82284 -0.00001 -0.00211 -0.00040 -0.00251 -2.82535 D21 -0.83717 -0.00002 -0.00188 -0.00051 -0.00241 -0.83958 D22 1.29166 -0.00002 -0.00243 -0.00026 -0.00269 1.28897 D23 0.01928 -0.00002 -0.00185 -0.00023 -0.00208 0.01721 D24 -3.13088 -0.00002 -0.00224 0.00004 -0.00221 -3.13309 D25 -3.09039 -0.00003 -0.00248 -0.00049 -0.00297 -3.09336 D26 0.04263 -0.00003 -0.00288 -0.00022 -0.00310 0.03953 D27 -1.41403 -0.00002 -0.00297 -0.00095 -0.00392 -1.41795 D28 0.71124 -0.00001 -0.00217 -0.00105 -0.00320 0.70804 D29 2.84077 -0.00003 -0.00341 -0.00086 -0.00425 2.83652 D30 1.69526 -0.00001 -0.00233 -0.00069 -0.00303 1.69224 D31 -2.46265 -0.00001 -0.00154 -0.00079 -0.00231 -2.46496 D32 -0.33313 -0.00003 -0.00277 -0.00059 -0.00335 -0.33648 D33 -0.00452 0.00000 0.00038 -0.00007 0.00032 -0.00420 D34 3.13563 0.00000 0.00050 -0.00020 0.00031 3.13594 D35 -3.13756 0.00001 0.00078 -0.00033 0.00045 -3.13712 D36 0.00258 0.00000 0.00090 -0.00046 0.00044 0.00302 D37 1.10417 0.00000 0.00047 -0.00021 0.00027 1.10444 D38 -3.07660 0.00000 0.00071 -0.00022 0.00049 -3.07611 D39 -1.05436 0.00000 0.00096 -0.00039 0.00057 -1.05379 D40 -0.41624 0.00000 0.00075 0.00038 0.00113 -0.41511 D41 -2.39837 -0.00002 0.00007 0.00052 0.00059 -2.39779 D42 1.72170 0.00000 0.00131 0.00044 0.00176 1.72346 D43 -0.26044 -0.00001 0.00063 0.00058 0.00122 -0.25922 D44 -2.59487 0.00001 0.00179 0.00023 0.00202 -2.59285 D45 1.70618 0.00000 0.00111 0.00037 0.00147 1.70766 D46 -0.46698 0.00002 -0.00010 0.00023 0.00012 -0.46686 D47 1.43188 0.00001 0.00014 0.00020 0.00035 1.43224 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010502 0.001800 NO RMS Displacement 0.002288 0.001200 NO Predicted change in Energy=-5.323367D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617503 0.575476 0.031870 2 6 0 -1.688975 1.454699 0.199908 3 6 0 -2.987677 0.958991 0.372699 4 6 0 -3.217166 -0.430802 0.377214 5 6 0 -2.134878 -1.307335 0.188893 6 6 0 -0.843561 -0.805541 0.019975 7 1 0 -3.927243 2.929712 0.176292 8 1 0 0.391319 0.963877 -0.095111 9 1 0 -1.513501 2.529959 0.194473 10 6 0 -4.155260 1.895223 0.503773 11 6 0 -4.578542 -0.969448 0.617499 12 1 0 -2.301167 -2.382907 0.182506 13 1 0 -0.009056 -1.491424 -0.120190 14 1 0 -4.791556 -0.986642 1.709789 15 16 0 -5.906857 -0.011777 -0.224540 16 8 0 -5.180168 1.490395 -0.411936 17 8 0 -6.955843 0.074646 0.794507 18 1 0 -4.563103 1.924641 1.532482 19 1 0 -4.678283 -2.022417 0.294454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396182 0.000000 3 C 2.425072 1.400788 0.000000 4 C 2.808933 2.433498 1.408619 0.000000 5 C 2.423234 2.797818 2.428432 1.405391 0.000000 6 C 1.399447 2.419873 2.799146 2.429413 1.395647 7 H 4.064193 2.680684 2.192055 3.440586 4.600576 8 H 1.088439 2.157676 3.411228 3.897355 3.408920 9 H 2.156214 1.089498 2.161690 3.420815 3.887284 10 C 3.805280 2.523679 1.502319 2.511260 3.799668 11 C 4.291804 3.794795 2.511903 1.483652 2.503870 12 H 3.407263 3.886167 3.416979 2.165105 1.088369 13 H 2.159955 3.406498 3.888400 3.415304 2.156047 14 H 4.762179 4.226806 2.971073 2.136216 3.077971 15 S 5.328028 4.485670 3.133799 2.787853 4.009641 16 O 4.674607 3.544581 2.388527 2.857819 4.178766 17 O 6.403671 5.477042 4.087338 3.795697 5.051569 18 H 4.431687 3.202688 2.181639 2.948610 4.259951 19 H 4.827829 4.586418 3.428274 2.162164 2.644124 6 7 8 9 10 6 C 0.000000 7 H 4.846199 0.000000 8 H 2.160790 4.752698 0.000000 9 H 3.406587 2.446689 2.482903 0.000000 10 C 4.300643 1.108784 4.679470 2.734492 0.000000 11 C 3.786024 3.977726 5.380062 4.671111 2.898007 12 H 2.153860 5.555905 4.304359 4.975622 4.673678 13 H 1.089257 5.914942 2.487857 4.305101 5.389779 14 H 4.298247 4.293772 5.824463 5.040666 3.188180 15 S 5.130966 3.568178 6.374611 5.092895 2.689829 16 O 4.925853 1.996864 5.605271 3.859129 1.432775 17 O 6.223714 4.207851 7.454055 6.000641 3.352953 18 H 4.855570 1.803812 5.302681 3.384783 1.106998 19 H 4.032520 5.010150 5.896658 5.545266 3.957938 11 12 13 14 15 11 C 0.000000 12 H 2.715423 0.000000 13 H 4.657987 2.477930 0.000000 14 H 1.112999 3.237929 5.145477 0.000000 15 S 1.841354 4.334621 6.081472 2.436367 0.000000 16 O 2.733591 4.862559 5.976350 3.284577 1.679201 17 O 2.602504 5.299068 7.179631 2.578413 1.465025 18 H 3.035323 5.049135 5.927915 2.925610 2.939815 19 H 1.105916 2.406900 4.717580 1.757507 2.412763 16 17 18 19 16 O 0.000000 17 O 2.571550 0.000000 18 H 2.085689 3.113244 0.000000 19 H 3.618111 3.136082 4.138266 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 3.168709 0.455783 -0.086398 2 6 0 2.060239 1.284359 0.098205 3 6 0 0.779370 0.731318 0.223618 4 6 0 0.605308 -0.665213 0.163503 5 6 0 1.724844 -1.489791 -0.041029 6 6 0 2.998023 -0.931132 -0.162457 7 1 0 -0.234143 2.670671 0.093984 8 1 0 4.163414 0.888396 -0.176440 9 1 0 2.192866 2.364837 0.142734 10 6 0 -0.426718 1.614686 0.371856 11 6 0 -0.737690 -1.266527 0.353235 12 1 0 1.601620 -2.569701 -0.097198 13 1 0 3.861556 -1.577158 -0.315561 14 1 0 -0.969602 -1.340020 1.439321 15 16 0 -2.087582 -0.325229 -0.472799 16 8 0 -1.417954 1.210898 -0.580640 17 8 0 -3.157462 -0.324628 0.528027 18 1 0 -0.853976 1.582931 1.392585 19 1 0 -0.789593 -2.307359 -0.016937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254791 0.6885694 0.5673295 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 341.1009092186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\exo\IRC calcs\E3_exo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000243 0.000004 -0.000042 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) = -0.789677487608E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025137 0.000040087 0.000013697 2 6 0.000030843 -0.000024748 0.000001619 3 6 -0.000014868 -0.000015868 0.000006270 4 6 -0.000026997 0.000017529 -0.000009962 5 6 0.000039792 0.000011989 -0.000005050 6 6 -0.000039045 -0.000026113 0.000002207 7 1 -0.000001603 -0.000006169 0.000008403 8 1 -0.000000228 -0.000006935 -0.000008786 9 1 -0.000009859 -0.000000318 -0.000005247 10 6 0.000042002 -0.000009935 -0.000034771 11 6 0.000044359 -0.000005814 0.000040836 12 1 -0.000007484 0.000003602 0.000002794 13 1 0.000006343 0.000005090 0.000005472 14 1 -0.000008235 -0.000004408 -0.000027666 15 16 -0.000032260 0.000024151 0.000011037 16 8 -0.000031464 -0.000007850 0.000019612 17 8 0.000043348 0.000000215 -0.000032099 18 1 -0.000007365 -0.000005714 0.000009198 19 1 -0.000002141 0.000011211 0.000002436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044359 RMS 0.000020576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053353 RMS 0.000010801 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.68D-07 DEPred=-5.32D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.41D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01974 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06423 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14780 0.15938 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23051 Eigenvalues --- 0.23703 0.24583 0.31378 0.32520 0.32693 Eigenvalues --- 0.32967 0.33074 0.33633 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36629 0.38089 0.40369 Eigenvalues --- 0.41699 0.43767 0.45226 0.45795 0.46237 Eigenvalues --- 0.90295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.19965622D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23181 -0.25840 -0.03986 0.08528 -0.01883 Iteration 1 RMS(Cart)= 0.00051918 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63840 -0.00004 -0.00002 -0.00009 -0.00010 2.63830 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R4 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R5 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R6 2.66190 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R7 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R8 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R9 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R10 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R11 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R13 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R14 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R15 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R16 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 R17 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R18 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R19 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R20 2.76850 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 A1 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A2 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A3 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09533 A4 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A5 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A6 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A7 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A8 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A9 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A10 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A11 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A12 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A13 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A14 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A15 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A16 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A17 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A18 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A19 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A20 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A21 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A22 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A23 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A24 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A25 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A26 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A27 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A28 1.89521 -0.00001 0.00003 -0.00005 -0.00003 1.89519 A29 1.82834 0.00000 -0.00002 0.00000 -0.00002 1.82831 A30 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A31 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A32 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A33 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 A34 2.08404 -0.00001 0.00004 0.00000 0.00004 2.08408 D1 0.01335 0.00000 -0.00017 0.00006 -0.00011 0.01324 D2 -3.12611 0.00000 -0.00008 0.00002 -0.00005 -3.12616 D3 -3.13405 0.00000 -0.00029 0.00007 -0.00022 -3.13427 D4 0.00967 0.00000 -0.00020 0.00004 -0.00015 0.00951 D5 -0.01117 0.00000 0.00018 0.00010 0.00028 -0.01089 D6 3.13188 0.00000 0.00016 0.00014 0.00029 3.13217 D7 3.13624 0.00001 0.00030 0.00009 0.00039 3.13662 D8 -0.00390 0.00001 0.00028 0.00012 0.00040 -0.00351 D9 -0.00021 0.00000 -0.00012 -0.00013 -0.00025 -0.00046 D10 -3.10202 0.00000 -0.00026 -0.00014 -0.00040 -3.10242 D11 3.13925 0.00000 -0.00022 -0.00009 -0.00031 3.13894 D12 0.03744 -0.00001 -0.00036 -0.00010 -0.00046 0.03698 D13 -0.01499 0.00000 0.00040 0.00004 0.00044 -0.01456 D14 3.09545 0.00000 0.00039 0.00006 0.00046 3.09590 D15 3.08742 0.00000 0.00054 0.00004 0.00059 3.08801 D16 -0.08533 0.00000 0.00054 0.00007 0.00061 -0.08472 D17 0.27679 -0.00001 -0.00047 -0.00010 -0.00057 0.27622 D18 2.26256 0.00000 -0.00040 0.00002 -0.00038 2.26218 D19 -1.89208 0.00000 -0.00045 -0.00008 -0.00053 -1.89261 D20 -2.82535 -0.00001 -0.00061 -0.00011 -0.00072 -2.82607 D21 -0.83958 0.00000 -0.00054 0.00001 -0.00053 -0.84011 D22 1.28897 -0.00001 -0.00060 -0.00009 -0.00069 1.28828 D23 0.01721 0.00000 -0.00039 0.00012 -0.00027 0.01694 D24 -3.13309 0.00000 -0.00034 -0.00002 -0.00036 -3.13344 D25 -3.09336 0.00000 -0.00038 0.00010 -0.00029 -3.09365 D26 0.03953 0.00000 -0.00033 -0.00005 -0.00037 0.03915 D27 -1.41795 0.00000 0.00013 -0.00014 -0.00001 -1.41795 D28 0.70804 0.00000 0.00015 -0.00009 0.00006 0.70810 D29 2.83652 0.00000 0.00009 -0.00021 -0.00012 2.83640 D30 1.69224 0.00000 0.00012 -0.00011 0.00001 1.69225 D31 -2.46496 -0.00001 0.00014 -0.00006 0.00008 -2.46489 D32 -0.33648 -0.00001 0.00008 -0.00018 -0.00010 -0.33658 D33 -0.00420 0.00000 0.00010 -0.00020 -0.00009 -0.00430 D34 3.13594 0.00000 0.00013 -0.00023 -0.00010 3.13583 D35 -3.13712 0.00000 0.00005 -0.00005 0.00000 -3.13712 D36 0.00302 0.00000 0.00007 -0.00009 -0.00001 0.00301 D37 1.10444 -0.00001 -0.00036 -0.00013 -0.00049 1.10396 D38 -3.07611 0.00000 -0.00028 -0.00003 -0.00031 -3.07642 D39 -1.05379 0.00000 -0.00032 -0.00002 -0.00034 -1.05413 D40 -0.41511 0.00000 -0.00079 0.00001 -0.00078 -0.41588 D41 -2.39779 0.00000 -0.00076 0.00005 -0.00071 -2.39850 D42 1.72346 0.00000 -0.00075 0.00017 -0.00057 1.72289 D43 -0.25922 0.00001 -0.00072 0.00021 -0.00051 -0.25972 D44 -2.59285 0.00000 -0.00075 0.00011 -0.00065 -2.59350 D45 1.70766 0.00000 -0.00072 0.00015 -0.00058 1.70708 D46 -0.46686 0.00002 0.00092 0.00010 0.00102 -0.46584 D47 1.43224 0.00000 0.00087 0.00006 0.00093 1.43317 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002063 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-3.839317D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617562 0.575487 0.031469 2 6 0 -1.688982 1.454692 0.199480 3 6 0 -2.987623 0.958981 0.372676 4 6 0 -3.217129 -0.430756 0.377327 5 6 0 -2.134821 -1.307330 0.189256 6 6 0 -0.843572 -0.805565 0.020141 7 1 0 -3.927160 2.929817 0.177352 8 1 0 0.391218 0.963818 -0.096035 9 1 0 -1.513639 2.529969 0.193667 10 6 0 -4.155132 1.895161 0.504245 11 6 0 -4.578515 -0.969308 0.617464 12 1 0 -2.301145 -2.382894 0.183318 13 1 0 -0.008988 -1.491414 -0.119739 14 1 0 -4.791912 -0.986457 1.709611 15 16 0 -5.906575 -0.011603 -0.225081 16 8 0 -5.180240 1.490825 -0.411467 17 8 0 -6.956091 0.074177 0.793415 18 1 0 -4.562882 1.923990 1.533030 19 1 0 -4.678270 -2.022262 0.294427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396127 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405397 0.000000 6 C 1.399469 2.419843 2.799082 2.429369 1.395597 7 H 4.064185 2.680658 2.192049 3.440580 4.600657 8 H 1.088437 2.157665 3.411200 3.897316 3.408868 9 H 2.156215 1.089495 2.161638 3.420746 3.887255 10 C 3.805188 2.523646 1.502271 2.511145 3.799582 11 C 4.291728 3.794718 2.511803 1.483603 2.503849 12 H 3.407275 3.886137 3.416904 2.165065 1.088364 13 H 2.159931 3.406437 3.888338 3.415294 2.156045 14 H 4.762460 4.227041 2.971124 2.136288 3.078079 15 S 5.327678 4.485350 3.133628 2.787778 4.009578 16 O 4.674620 3.544495 2.388578 2.858055 4.179129 17 O 6.403814 5.477319 4.087620 3.795778 5.051556 18 H 4.431557 3.202795 2.181537 2.948140 4.259417 19 H 4.827712 4.586291 3.428151 2.162105 2.644111 6 7 8 9 10 6 C 0.000000 7 H 4.846268 0.000000 8 H 2.160769 4.752714 0.000000 9 H 3.406594 2.446474 2.482989 0.000000 10 C 4.300547 1.108757 4.679426 2.734397 0.000000 11 C 3.785948 3.977580 5.379991 4.670975 2.897802 12 H 2.153859 5.555975 4.304339 4.975589 4.673544 13 H 1.089259 5.915033 2.487748 4.305080 5.389689 14 H 4.298420 4.293346 5.824841 5.040874 3.187808 15 S 5.130741 3.568191 6.374190 5.092428 2.689836 16 O 4.926092 1.996901 5.605210 3.858753 1.432781 17 O 6.223728 4.208163 7.454230 6.000909 3.353353 18 H 4.855159 1.803800 5.302725 3.385113 1.107019 19 H 4.032430 5.010086 5.896511 5.545074 3.957765 11 12 13 14 15 11 C 0.000000 12 H 2.715349 0.000000 13 H 4.657965 2.478016 0.000000 14 H 1.112932 3.237827 5.145665 0.000000 15 S 1.841419 4.334621 6.081322 2.436359 0.000000 16 O 2.733684 4.862988 5.976680 3.284311 1.679164 17 O 2.602439 5.298862 7.179636 2.578378 1.464983 18 H 3.034745 5.048408 5.927442 2.924780 2.939895 19 H 1.105900 2.406892 4.717577 1.757428 2.412752 16 17 18 19 16 O 0.000000 17 O 2.571436 0.000000 18 H 2.085625 3.113887 0.000000 19 H 3.618292 3.135684 4.137675 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 3.168611 0.455790 -0.086912 2 6 0 2.060204 1.284342 0.097762 3 6 0 0.779400 0.731273 0.223672 4 6 0 0.605322 -0.665209 0.163689 5 6 0 1.724864 -1.489828 -0.040693 6 6 0 2.997967 -0.931182 -0.162411 7 1 0 -0.234129 2.670691 0.095232 8 1 0 4.163277 0.888362 -0.177551 9 1 0 2.192703 2.364849 0.141917 10 6 0 -0.426613 1.614562 0.372511 11 6 0 -0.737669 -1.266434 0.353372 12 1 0 1.601598 -2.569752 -0.096420 13 1 0 3.861564 -1.577177 -0.315303 14 1 0 -0.969879 -1.339907 1.439326 15 16 0 -2.087369 -0.325065 -0.473042 16 8 0 -1.418141 1.211264 -0.579901 17 8 0 -3.157666 -0.325124 0.527278 18 1 0 -0.853676 1.582201 1.393324 19 1 0 -0.789611 -2.307245 -0.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255105 0.6885917 0.5673345 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 341.1030178270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\exo\IRC calcs\E3_exo_IRCprodE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000003 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677987091E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003636 0.000021215 0.000001091 2 6 0.000023715 0.000006316 -0.000000431 3 6 -0.000018478 -0.000005432 0.000004715 4 6 -0.000016723 0.000002902 0.000000434 5 6 0.000023265 -0.000008500 0.000000187 6 6 -0.000007435 -0.000020773 -0.000001938 7 1 -0.000002101 0.000001293 0.000000004 8 1 0.000002137 -0.000002470 -0.000000678 9 1 -0.000001773 0.000003228 -0.000002011 10 6 0.000005840 0.000000862 -0.000014905 11 6 0.000012744 -0.000008811 0.000002823 12 1 -0.000003181 -0.000001991 -0.000003322 13 1 0.000003486 0.000000955 0.000001837 14 1 -0.000005399 -0.000000016 -0.000000531 15 16 -0.000015714 0.000008238 0.000009671 16 8 -0.000008001 0.000002932 0.000004809 17 8 0.000011531 0.000000074 -0.000012526 18 1 -0.000004736 0.000001419 0.000008701 19 1 -0.000002814 -0.000001442 0.000002069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023715 RMS 0.000008758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025190 RMS 0.000005048 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.99D-08 DEPred=-3.84D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.13D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00720 0.01331 0.01639 0.01958 Eigenvalues --- 0.02035 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06425 0.06521 0.06806 Eigenvalues --- 0.07363 0.09946 0.11196 0.11463 0.11828 Eigenvalues --- 0.14826 0.15441 0.16000 0.16002 0.16009 Eigenvalues --- 0.18810 0.21998 0.22242 0.22755 0.22861 Eigenvalues --- 0.23784 0.24544 0.31494 0.31844 0.32696 Eigenvalues --- 0.32954 0.33247 0.34020 0.34887 0.34901 Eigenvalues --- 0.34989 0.35044 0.36295 0.37993 0.40568 Eigenvalues --- 0.41684 0.43135 0.44991 0.45804 0.50518 Eigenvalues --- 0.88073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.38397002D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02131 0.02100 -0.06595 0.03064 -0.00699 Iteration 1 RMS(Cart)= 0.00007609 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64710 0.00003 0.00000 0.00005 0.00006 2.64716 R5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R6 2.66181 0.00001 0.00000 0.00001 0.00001 2.66182 R7 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R8 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R9 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R10 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R11 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R12 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R13 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R14 2.70756 0.00000 0.00000 0.00000 0.00000 2.70756 R15 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R16 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R17 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R18 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R19 3.17316 0.00000 0.00000 -0.00001 -0.00001 3.17315 R20 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 A1 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A2 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A3 2.09533 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A4 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A5 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A6 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A7 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A8 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A9 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A10 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A11 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A12 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A13 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A14 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A15 2.08983 0.00000 0.00001 0.00001 0.00002 2.08985 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A18 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A19 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A20 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A21 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A22 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A23 1.90226 0.00000 0.00000 -0.00001 -0.00002 1.90224 A24 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A25 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A26 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A27 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A28 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A29 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A30 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A31 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 A34 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 D1 0.01324 0.00000 0.00001 -0.00001 0.00000 0.01324 D2 -3.12616 0.00000 -0.00004 0.00009 0.00005 -3.12611 D3 -3.13427 0.00000 0.00001 -0.00005 -0.00003 -3.13430 D4 0.00951 0.00000 -0.00004 0.00005 0.00001 0.00953 D5 -0.01089 0.00000 0.00002 0.00001 0.00003 -0.01085 D6 3.13217 0.00000 0.00004 0.00001 0.00005 3.13222 D7 3.13662 0.00000 0.00002 0.00005 0.00007 3.13669 D8 -0.00351 0.00000 0.00004 0.00005 0.00009 -0.00342 D9 -0.00046 0.00000 -0.00005 0.00000 -0.00005 -0.00051 D10 -3.10242 0.00000 -0.00007 -0.00001 -0.00008 -3.10250 D11 3.13894 0.00000 0.00001 -0.00010 -0.00009 3.13885 D12 0.03698 0.00000 -0.00002 -0.00011 -0.00013 0.03685 D13 -0.01456 0.00000 0.00005 0.00000 0.00005 -0.01450 D14 3.09590 0.00000 0.00006 -0.00001 0.00005 3.09595 D15 3.08801 0.00000 0.00007 0.00001 0.00008 3.08809 D16 -0.08472 0.00000 0.00008 0.00000 0.00008 -0.08464 D17 0.27622 0.00000 -0.00010 0.00006 -0.00003 0.27619 D18 2.26218 0.00000 -0.00009 0.00010 0.00001 2.26219 D19 -1.89261 0.00000 -0.00009 0.00008 -0.00001 -1.89263 D20 -2.82607 0.00000 -0.00012 0.00006 -0.00006 -2.82613 D21 -0.84011 0.00000 -0.00011 0.00009 -0.00002 -0.84013 D22 1.28828 0.00000 -0.00012 0.00007 -0.00005 1.28824 D23 0.01694 0.00000 -0.00001 0.00000 -0.00002 0.01692 D24 -3.13344 0.00000 -0.00007 0.00010 0.00004 -3.13341 D25 -3.09365 0.00000 -0.00002 0.00001 -0.00001 -3.09366 D26 0.03915 0.00000 -0.00008 0.00012 0.00004 0.03919 D27 -1.41795 0.00000 0.00010 -0.00009 0.00002 -1.41794 D28 0.70810 0.00000 0.00009 -0.00012 -0.00003 0.70807 D29 2.83640 0.00000 0.00009 -0.00010 -0.00001 2.83638 D30 1.69225 0.00000 0.00011 -0.00010 0.00001 1.69226 D31 -2.46489 0.00000 0.00010 -0.00014 -0.00003 -2.46492 D32 -0.33658 0.00000 0.00010 -0.00012 -0.00002 -0.33660 D33 -0.00430 0.00000 -0.00002 -0.00001 -0.00003 -0.00432 D34 3.13583 0.00000 -0.00004 0.00000 -0.00005 3.13579 D35 -3.13712 0.00000 0.00003 -0.00011 -0.00008 -3.13720 D36 0.00301 0.00000 0.00001 -0.00011 -0.00010 0.00291 D37 1.10396 0.00000 -0.00010 -0.00006 -0.00017 1.10379 D38 -3.07642 0.00000 -0.00009 -0.00002 -0.00011 -3.07653 D39 -1.05413 0.00000 -0.00010 -0.00005 -0.00015 -1.05428 D40 -0.41588 0.00000 -0.00024 0.00013 -0.00011 -0.41600 D41 -2.39850 0.00000 -0.00024 0.00013 -0.00011 -2.39860 D42 1.72289 0.00000 -0.00023 0.00014 -0.00009 1.72279 D43 -0.25972 0.00000 -0.00023 0.00014 -0.00009 -0.25982 D44 -2.59350 0.00000 -0.00024 0.00009 -0.00015 -2.59364 D45 1.70708 0.00000 -0.00024 0.00009 -0.00014 1.70693 D46 -0.46584 0.00000 0.00025 -0.00004 0.00021 -0.46563 D47 1.43317 0.00000 0.00025 -0.00003 0.00022 1.43338 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.447625D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1088 -DE/DX = 0.0 ! ! R14 R(10,16) 1.4328 -DE/DX = 0.0 ! ! R15 R(10,18) 1.107 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1129 -DE/DX = 0.0 ! ! R17 R(11,15) 1.8414 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1059 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9005 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0448 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0538 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2311 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8266 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9422 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0405 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7165 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2046 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3052 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5438 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1269 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2978 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.962 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7382 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2149 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9115 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8736 -DE/DX = 0.0 ! ! A19 A(3,10,7) 113.3231 -DE/DX = 0.0 ! ! A20 A(3,10,16) 108.917 -DE/DX = 0.0 ! ! A21 A(3,10,18) 112.5738 -DE/DX = 0.0 ! ! A22 A(7,10,16) 102.8278 -DE/DX = 0.0 ! ! A23 A(7,10,18) 108.9913 -DE/DX = 0.0 ! ! A24 A(16,10,18) 109.7409 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.9 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.5125 -DE/DX = 0.0 ! ! A27 A(4,11,19) 112.4028 -DE/DX = 0.0 ! ! A28 A(14,11,15) 108.5863 -DE/DX = 0.0 ! ! A29 A(14,11,19) 104.7547 -DE/DX = 0.0 ! ! A30 A(15,11,19) 107.2465 -DE/DX = 0.0 ! ! A31 A(11,15,16) 101.781 -DE/DX = 0.0 ! ! A32 A(11,15,17) 103.24 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5521 -DE/DX = 0.0 ! ! A34 A(10,16,15) 119.409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7586 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.116 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.5803 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.5451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4602 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7152 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0263 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.7557 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.848 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.1186 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 177.3821 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.9297 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 15.8263 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 129.6133 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -108.4387 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -161.9219 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -48.1349 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 73.8131 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.9705 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.533 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.2531 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.2433 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -81.2426 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 40.571 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 162.5137 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 96.9588 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -141.2276 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -19.2849 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.2461 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.6701 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.7437 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1725 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 63.2522 -DE/DX = 0.0 ! ! D38 D(7,10,16,15) -176.2657 -DE/DX = 0.0 ! ! D39 D(18,10,16,15) -60.3972 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) -23.8284 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) -137.4237 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) 98.7141 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) -14.8811 -DE/DX = 0.0 ! ! D44 D(19,11,15,16) -148.5964 -DE/DX = 0.0 ! ! D45 D(19,11,15,17) 97.8084 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -26.6905 -DE/DX = 0.0 ! ! D47 D(17,15,16,10) 82.1143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617562 0.575487 0.031469 2 6 0 -1.688982 1.454692 0.199480 3 6 0 -2.987623 0.958981 0.372676 4 6 0 -3.217129 -0.430756 0.377327 5 6 0 -2.134821 -1.307330 0.189256 6 6 0 -0.843572 -0.805565 0.020141 7 1 0 -3.927160 2.929817 0.177352 8 1 0 0.391218 0.963818 -0.096035 9 1 0 -1.513639 2.529969 0.193667 10 6 0 -4.155132 1.895161 0.504245 11 6 0 -4.578515 -0.969308 0.617464 12 1 0 -2.301145 -2.382894 0.183318 13 1 0 -0.008988 -1.491414 -0.119739 14 1 0 -4.791912 -0.986457 1.709611 15 16 0 -5.906575 -0.011603 -0.225081 16 8 0 -5.180240 1.490825 -0.411467 17 8 0 -6.956091 0.074177 0.793415 18 1 0 -4.562882 1.923990 1.533030 19 1 0 -4.678270 -2.022262 0.294427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396127 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405397 0.000000 6 C 1.399469 2.419843 2.799082 2.429369 1.395597 7 H 4.064185 2.680658 2.192049 3.440580 4.600657 8 H 1.088437 2.157665 3.411200 3.897316 3.408868 9 H 2.156215 1.089495 2.161638 3.420746 3.887255 10 C 3.805188 2.523646 1.502271 2.511145 3.799582 11 C 4.291728 3.794718 2.511803 1.483603 2.503849 12 H 3.407275 3.886137 3.416904 2.165065 1.088364 13 H 2.159931 3.406437 3.888338 3.415294 2.156045 14 H 4.762460 4.227041 2.971124 2.136288 3.078079 15 S 5.327678 4.485350 3.133628 2.787778 4.009578 16 O 4.674620 3.544495 2.388578 2.858055 4.179129 17 O 6.403814 5.477319 4.087620 3.795778 5.051556 18 H 4.431557 3.202795 2.181537 2.948140 4.259417 19 H 4.827712 4.586291 3.428151 2.162105 2.644111 6 7 8 9 10 6 C 0.000000 7 H 4.846268 0.000000 8 H 2.160769 4.752714 0.000000 9 H 3.406594 2.446474 2.482989 0.000000 10 C 4.300547 1.108757 4.679426 2.734397 0.000000 11 C 3.785948 3.977580 5.379991 4.670975 2.897802 12 H 2.153859 5.555975 4.304339 4.975589 4.673544 13 H 1.089259 5.915033 2.487748 4.305080 5.389689 14 H 4.298420 4.293346 5.824841 5.040874 3.187808 15 S 5.130741 3.568191 6.374190 5.092428 2.689836 16 O 4.926092 1.996901 5.605210 3.858753 1.432781 17 O 6.223728 4.208163 7.454230 6.000909 3.353353 18 H 4.855159 1.803800 5.302725 3.385113 1.107019 19 H 4.032430 5.010086 5.896511 5.545074 3.957765 11 12 13 14 15 11 C 0.000000 12 H 2.715349 0.000000 13 H 4.657965 2.478016 0.000000 14 H 1.112932 3.237827 5.145665 0.000000 15 S 1.841419 4.334621 6.081322 2.436359 0.000000 16 O 2.733684 4.862988 5.976680 3.284311 1.679164 17 O 2.602439 5.298862 7.179636 2.578378 1.464983 18 H 3.034745 5.048408 5.927442 2.924780 2.939895 19 H 1.105900 2.406892 4.717577 1.757428 2.412752 16 17 18 19 16 O 0.000000 17 O 2.571436 0.000000 18 H 2.085625 3.113887 0.000000 19 H 3.618292 3.135684 4.137675 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 3.168611 0.455790 -0.086912 2 6 0 2.060204 1.284342 0.097762 3 6 0 0.779400 0.731273 0.223672 4 6 0 0.605322 -0.665209 0.163689 5 6 0 1.724864 -1.489828 -0.040693 6 6 0 2.997967 -0.931182 -0.162411 7 1 0 -0.234129 2.670691 0.095232 8 1 0 4.163277 0.888362 -0.177551 9 1 0 2.192703 2.364849 0.141917 10 6 0 -0.426613 1.614562 0.372511 11 6 0 -0.737669 -1.266434 0.353372 12 1 0 1.601598 -2.569752 -0.096420 13 1 0 3.861564 -1.577177 -0.315303 14 1 0 -0.969879 -1.339907 1.439326 15 16 0 -2.087369 -0.325065 -0.473042 16 8 0 -1.418141 1.211264 -0.579901 17 8 0 -3.157666 -0.325124 0.527278 18 1 0 -0.853676 1.582201 1.393324 19 1 0 -0.789611 -2.307245 -0.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255105 0.6885917 0.5673345 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 2 1PX -0.01673 -0.11472 0.04470 0.04997 0.05323 3 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 4 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 5 2 C 1S 0.04610 0.33291 -0.10999 -0.30109 -0.25340 6 1PX -0.02294 -0.03504 -0.06221 -0.06709 0.15213 7 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 8 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 9 3 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 10 1PX -0.04638 0.06548 -0.14802 -0.11089 0.00912 11 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 12 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 13 4 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 14 1PX -0.04853 0.09682 -0.08981 -0.10180 0.07738 15 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 16 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 17 5 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 18 1PX -0.02542 0.00043 -0.03879 -0.16876 0.10617 19 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 20 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 21 6 C 1S 0.02882 0.30696 -0.21956 -0.15098 0.36053 22 1PX -0.01699 -0.09889 0.04656 -0.06042 -0.04430 23 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 24 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 25 7 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 26 8 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 27 9 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 28 10 C 1S 0.16115 0.18107 0.35702 -0.09944 -0.26646 29 1PX -0.04582 0.04946 -0.10908 0.02859 -0.18794 30 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 31 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 32 11 C 1S 0.23192 0.08726 -0.01224 0.44145 -0.02785 33 1PX -0.04991 0.09982 0.01381 0.11243 -0.00170 34 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 35 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 36 12 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 37 13 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 38 14 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 39 15 S 1S 0.57416 -0.15251 -0.08846 0.02184 0.06609 40 1PX -0.05118 0.11357 0.18567 0.14058 0.07117 41 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 42 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 43 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 44 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 45 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 46 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 47 1D-2 0.00737 -0.00014 0.01541 -0.01637 0.01551 48 16 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 49 1PX 0.00070 0.07350 0.13742 -0.01271 -0.07839 50 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 51 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 52 17 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 53 1PX 0.21760 -0.08185 -0.08829 -0.02089 -0.01675 54 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 55 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 56 18 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 57 19 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S -0.28157 0.24813 -0.14404 -0.21355 0.20145 2 1PX 0.03765 0.12613 0.02549 -0.12817 0.07094 3 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 4 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 5 2 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 6 1PX -0.13717 0.12515 -0.20322 -0.07312 0.25778 7 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 8 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 9 3 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 10 1PX -0.13363 -0.18471 -0.06768 0.15519 -0.13892 11 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 12 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 13 4 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 14 1PX 0.16202 -0.19738 -0.00123 0.07479 0.12841 15 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 16 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 17 5 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 18 1PX 0.07453 0.14318 0.21458 0.09923 -0.21975 19 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 20 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 21 6 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 22 1PX -0.10662 0.14617 0.04371 -0.16227 -0.08420 23 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 24 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 25 7 H 1S 0.15129 0.17105 -0.06173 0.10111 0.10232 26 8 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 27 9 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 28 10 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 29 1PX -0.00170 -0.02234 0.18105 0.04604 -0.06380 30 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 31 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 32 11 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 33 1PX 0.05839 -0.08873 -0.14999 -0.15346 0.05038 34 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 35 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 36 12 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 37 13 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 38 14 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 39 15 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 40 1PX -0.19608 0.07566 0.12614 0.06251 -0.00119 41 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 42 1PZ 0.04182 0.06670 -0.04773 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24 1PZ 0.97848 25 7 H 1S 0.84542 26 8 H 1S 0.84914 27 9 H 1S 0.85109 28 10 C 1S 1.09790 29 1PX 0.88610 30 1PY 1.04868 31 1PZ 0.98805 32 11 C 1S 1.13563 33 1PX 1.09588 34 1PY 1.17209 35 1PZ 1.20833 36 12 H 1S 0.84641 37 13 H 1S 0.85412 38 14 H 1S 0.79084 39 15 S 1S 1.83800 40 1PX 0.77483 41 1PY 0.76270 42 1PZ 1.04891 43 1D 0 0.08567 44 1D+1 0.07034 45 1D-1 0.03363 46 1D+2 0.06082 47 1D-2 0.10477 48 16 O 1S 1.86898 49 1PX 1.59200 50 1PY 1.50870 51 1PZ 1.58911 52 17 O 1S 1.88507 53 1PX 1.49436 54 1PY 1.70008 55 1PZ 1.62409 56 18 H 1S 0.86160 57 19 H 1S 0.81136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100438 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904300 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207576 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111162 7 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845418 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020730 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611934 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790842 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779660 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558790 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703597 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811360 Mulliken charges: 1 1 C -0.166730 2 C -0.125093 3 C -0.100438 4 C 0.095700 5 C -0.207576 6 C -0.111162 7 H 0.154582 8 H 0.150860 9 H 0.148907 10 C -0.020730 11 C -0.611934 12 H 0.153590 13 H 0.145875 14 H 0.209158 15 S 1.220340 16 O -0.558790 17 O -0.703597 18 H 0.138400 19 H 0.188640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015870 2 C 0.023814 3 C -0.100438 4 C 0.095700 5 C -0.053985 6 C 0.034713 10 C 0.272252 11 C -0.214137 15 S 1.220340 16 O -0.558790 17 O -0.703597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030178270D+02 E-N=-6.104234482227D+02 KE=-3.436857050856D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982880 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506702 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494422 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425728 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288817 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209495 51 V 0.213650 -0.151601 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436857050856D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|VHP115|17-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.6175618334,0.57548677 33,0.0314689178|C,-1.6889816888,1.4546915084,0.1994800895|C,-2.9876234 716,0.9589806818,0.3726762072|C,-3.2171285725,-0.4307564285,0.37732737 57|C,-2.1348209316,-1.3073301624,0.1892563284|C,-0.8435724186,-0.80556 49575,0.0201409078|H,-3.9271604571,2.9298173081,0.1773521715|H,0.39121 79977,0.9638181676,-0.096035169|H,-1.513638631,2.529968653,0.193666521 5|C,-4.1551316041,1.8951611655,0.5042449883|C,-4.5785149352,-0.9693083 93,0.6174640004|H,-2.3011445867,-2.3828936172,0.1833182794|H,-0.008987 9287,-1.4914135384,-0.1197386451|H,-4.7919121136,-0.9864571956,1.70961 06548|S,-5.9065750949,-0.0116027776,-0.225080579|O,-5.1802399726,1.490 8251032,-0.4114667489|O,-6.9560913843,0.0741766912,0.7934148795|H,-4.5 628817328,1.9239896162,1.5330302844|H,-4.6782704002,-2.022261808,0.294 4265357||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.687e- 009|RMSF=8.758e-006|Dipole=1.540109,-0.4386581,-0.3392942|PG=C01 [X(C8 H8O2S1)]||@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. 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 Sun Dec 17 16:19:01 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\exo\IRC calcs\E3_exo_IRCprodE_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6175618334,0.5754867733,0.0314689178 C,0,-1.6889816888,1.4546915084,0.1994800895 C,0,-2.9876234716,0.9589806818,0.3726762072 C,0,-3.2171285725,-0.4307564285,0.3773273757 C,0,-2.1348209316,-1.3073301624,0.1892563284 C,0,-0.8435724186,-0.8055649575,0.0201409078 H,0,-3.9271604571,2.9298173081,0.1773521715 H,0,0.3912179977,0.9638181676,-0.096035169 H,0,-1.513638631,2.529968653,0.1936665215 C,0,-4.1551316041,1.8951611655,0.5042449883 C,0,-4.5785149352,-0.969308393,0.6174640004 H,0,-2.3011445867,-2.3828936172,0.1833182794 H,0,-0.0089879287,-1.4914135384,-0.1197386451 H,0,-4.7919121136,-0.9864571956,1.7096106548 S,0,-5.9065750949,-0.0116027776,-0.225080579 O,0,-5.1802399726,1.4908251032,-0.4114667489 O,0,-6.9560913843,0.0741766912,0.7934148795 H,0,-4.5628817328,1.9239896162,1.5330302844 H,0,-4.6782704002,-2.022261808,0.2944265357 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1088 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.4328 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.107 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1129 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.8414 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1059 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9005 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0448 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0538 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2311 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8266 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9422 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0405 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.7165 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.2046 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3052 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5438 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1269 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2978 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.962 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.7382 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2149 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9115 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.8736 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 113.3231 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 108.917 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 112.5738 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 102.8278 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 108.9913 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 109.7409 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 109.9 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 113.5125 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 112.4028 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 108.5863 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 104.7547 calculate D2E/DX2 analytically ! ! A30 A(15,11,19) 107.2465 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 101.781 calculate D2E/DX2 analytically ! ! A32 A(11,15,17) 103.24 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5521 calculate D2E/DX2 analytically ! ! A34 A(10,16,15) 119.409 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.7586 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.116 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.5803 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.5451 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4602 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7152 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2009 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0263 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.7557 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.848 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.1186 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 177.3821 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 176.9297 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 15.8263 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 129.6133 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -108.4387 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -161.9219 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -48.1349 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 73.8131 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.9705 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.533 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.2531 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.2433 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -81.2426 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 40.571 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 162.5137 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 96.9588 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -141.2276 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -19.2849 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.2461 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.6701 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.7437 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1725 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 63.2522 calculate D2E/DX2 analytically ! ! D38 D(7,10,16,15) -176.2657 calculate D2E/DX2 analytically ! ! D39 D(18,10,16,15) -60.3972 calculate D2E/DX2 analytically ! ! D40 D(4,11,15,16) -23.8284 calculate D2E/DX2 analytically ! ! D41 D(4,11,15,17) -137.4237 calculate D2E/DX2 analytically ! ! D42 D(14,11,15,16) 98.7141 calculate D2E/DX2 analytically ! ! D43 D(14,11,15,17) -14.8811 calculate D2E/DX2 analytically ! ! D44 D(19,11,15,16) -148.5964 calculate D2E/DX2 analytically ! ! D45 D(19,11,15,17) 97.8084 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) -26.6905 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,10) 82.1143 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 -0.617562 0.575487 0.031469 2 6 0 -1.688982 1.454692 0.199480 3 6 0 -2.987623 0.958981 0.372676 4 6 0 -3.217129 -0.430756 0.377327 5 6 0 -2.134821 -1.307330 0.189256 6 6 0 -0.843572 -0.805565 0.020141 7 1 0 -3.927160 2.929817 0.177352 8 1 0 0.391218 0.963818 -0.096035 9 1 0 -1.513639 2.529969 0.193667 10 6 0 -4.155132 1.895161 0.504245 11 6 0 -4.578515 -0.969308 0.617464 12 1 0 -2.301145 -2.382894 0.183318 13 1 0 -0.008988 -1.491414 -0.119739 14 1 0 -4.791912 -0.986457 1.709611 15 16 0 -5.906575 -0.011603 -0.225081 16 8 0 -5.180240 1.490825 -0.411467 17 8 0 -6.956091 0.074177 0.793415 18 1 0 -4.562882 1.923990 1.533030 19 1 0 -4.678270 -2.022262 0.294427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396127 0.000000 3 C 2.425012 1.400784 0.000000 4 C 2.808895 2.433470 1.408568 0.000000 5 C 2.423215 2.797792 2.428390 1.405397 0.000000 6 C 1.399469 2.419843 2.799082 2.429369 1.395597 7 H 4.064185 2.680658 2.192049 3.440580 4.600657 8 H 1.088437 2.157665 3.411200 3.897316 3.408868 9 H 2.156215 1.089495 2.161638 3.420746 3.887255 10 C 3.805188 2.523646 1.502271 2.511145 3.799582 11 C 4.291728 3.794718 2.511803 1.483603 2.503849 12 H 3.407275 3.886137 3.416904 2.165065 1.088364 13 H 2.159931 3.406437 3.888338 3.415294 2.156045 14 H 4.762460 4.227041 2.971124 2.136288 3.078079 15 S 5.327678 4.485350 3.133628 2.787778 4.009578 16 O 4.674620 3.544495 2.388578 2.858055 4.179129 17 O 6.403814 5.477319 4.087620 3.795778 5.051556 18 H 4.431557 3.202795 2.181537 2.948140 4.259417 19 H 4.827712 4.586291 3.428151 2.162105 2.644111 6 7 8 9 10 6 C 0.000000 7 H 4.846268 0.000000 8 H 2.160769 4.752714 0.000000 9 H 3.406594 2.446474 2.482989 0.000000 10 C 4.300547 1.108757 4.679426 2.734397 0.000000 11 C 3.785948 3.977580 5.379991 4.670975 2.897802 12 H 2.153859 5.555975 4.304339 4.975589 4.673544 13 H 1.089259 5.915033 2.487748 4.305080 5.389689 14 H 4.298420 4.293346 5.824841 5.040874 3.187808 15 S 5.130741 3.568191 6.374190 5.092428 2.689836 16 O 4.926092 1.996901 5.605210 3.858753 1.432781 17 O 6.223728 4.208163 7.454230 6.000909 3.353353 18 H 4.855159 1.803800 5.302725 3.385113 1.107019 19 H 4.032430 5.010086 5.896511 5.545074 3.957765 11 12 13 14 15 11 C 0.000000 12 H 2.715349 0.000000 13 H 4.657965 2.478016 0.000000 14 H 1.112932 3.237827 5.145665 0.000000 15 S 1.841419 4.334621 6.081322 2.436359 0.000000 16 O 2.733684 4.862988 5.976680 3.284311 1.679164 17 O 2.602439 5.298862 7.179636 2.578378 1.464983 18 H 3.034745 5.048408 5.927442 2.924780 2.939895 19 H 1.105900 2.406892 4.717577 1.757428 2.412752 16 17 18 19 16 O 0.000000 17 O 2.571436 0.000000 18 H 2.085625 3.113887 0.000000 19 H 3.618292 3.135684 4.137675 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 3.168611 0.455790 -0.086912 2 6 0 2.060204 1.284342 0.097762 3 6 0 0.779400 0.731273 0.223672 4 6 0 0.605322 -0.665209 0.163689 5 6 0 1.724864 -1.489828 -0.040693 6 6 0 2.997967 -0.931182 -0.162411 7 1 0 -0.234129 2.670691 0.095232 8 1 0 4.163277 0.888362 -0.177551 9 1 0 2.192703 2.364849 0.141917 10 6 0 -0.426613 1.614562 0.372511 11 6 0 -0.737669 -1.266434 0.353372 12 1 0 1.601598 -2.569752 -0.096420 13 1 0 3.861564 -1.577177 -0.315303 14 1 0 -0.969879 -1.339907 1.439326 15 16 0 -2.087369 -0.325065 -0.473042 16 8 0 -1.418141 1.211264 -0.579901 17 8 0 -3.157666 -0.325124 0.527278 18 1 0 -0.853676 1.582201 1.393324 19 1 0 -0.789611 -2.307245 -0.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255105 0.6885917 0.5673345 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.987806764509 0.861318838321 -0.164239261898 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.893220659110 2.427054853933 0.184744265009 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.472852457227 1.381906148075 0.422679692724 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.143892446406 -1.257062575403 0.309327648569 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.259519740333 -2.815366250479 -0.076899234532 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.665335746324 -1.759679729847 -0.306913243598 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 -0.442438896259 5.046874568455 0.179962724735 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.867454037363 1.678761178164 -0.335522490147 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 4.143608989595 4.468916072940 0.268183812366 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.806182449693 3.051079360288 0.703943663374 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.393993217298 -2.393213319639 0.667776112518 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.026581400274 -4.856126692486 -0.182207697960 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.297298939681 -2.980432408538 -0.595836945015 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.832805085512 -2.532058116765 2.719932788039 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.944555280111 -0.614283002033 -0.893920658396 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 O16 Shell 16 SP 6 bf 48 - 51 -2.679897254194 2.288958158488 -1.095853636782 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 O17 Shell 17 SP 6 bf 52 - 55 -5.967123354422 -0.614395097408 0.996410128752 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 H18 Shell 18 S 6 bf 56 - 56 -1.613214785780 2.989926347343 2.633001706701 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.492148130165 -4.360061356721 -0.031753153125 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1030178270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\exo\IRC calcs\E3_exo_IRCprodE_vhp115.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) = -0.789677987127E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 2 1PX -0.01673 -0.11472 0.04470 0.04997 0.05323 3 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 4 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 5 2 C 1S 0.04610 0.33291 -0.10999 -0.30109 -0.25340 6 1PX -0.02294 -0.03504 -0.06221 -0.06709 0.15213 7 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 8 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 9 3 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 10 1PX -0.04638 0.06548 -0.14802 -0.11089 0.00912 11 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 12 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 13 4 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 14 1PX -0.04853 0.09682 -0.08981 -0.10180 0.07738 15 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 16 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 17 5 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 18 1PX -0.02542 0.00043 -0.03879 -0.16876 0.10617 19 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 20 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 21 6 C 1S 0.02882 0.30696 -0.21956 -0.15098 0.36053 22 1PX -0.01699 -0.09889 0.04656 -0.06042 -0.04430 23 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 24 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 25 7 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 26 8 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 27 9 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 28 10 C 1S 0.16115 0.18107 0.35702 -0.09944 -0.26646 29 1PX -0.04582 0.04946 -0.10908 0.02859 -0.18794 30 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 31 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 32 11 C 1S 0.23192 0.08726 -0.01224 0.44145 -0.02785 33 1PX -0.04991 0.09982 0.01381 0.11243 -0.00170 34 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 35 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 36 12 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 37 13 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 38 14 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 39 15 S 1S 0.57416 -0.15251 -0.08846 0.02184 0.06609 40 1PX -0.05118 0.11357 0.18567 0.14058 0.07117 41 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 42 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 43 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 44 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 45 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 46 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 47 1D-2 0.00737 -0.00014 0.01541 -0.01637 0.01551 48 16 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 49 1PX 0.00070 0.07350 0.13742 -0.01271 -0.07839 50 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 51 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 52 17 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 53 1PX 0.21760 -0.08185 -0.08829 -0.02089 -0.01675 54 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 55 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 56 18 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 57 19 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S -0.28157 0.24813 -0.14404 -0.21355 0.20145 2 1PX 0.03765 0.12613 0.02549 -0.12817 0.07094 3 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 4 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 5 2 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 6 1PX -0.13717 0.12515 -0.20322 -0.07312 0.25778 7 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 8 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 9 3 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 10 1PX -0.13363 -0.18471 -0.06768 0.15519 -0.13892 11 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 12 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 13 4 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 14 1PX 0.16202 -0.19738 -0.00123 0.07479 0.12841 15 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 16 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 17 5 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 18 1PX 0.07453 0.14318 0.21458 0.09923 -0.21975 19 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 20 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 21 6 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 22 1PX -0.10662 0.14617 0.04371 -0.16227 -0.08420 23 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 24 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 25 7 H 1S 0.15129 0.17105 -0.06173 0.10111 0.10232 26 8 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 27 9 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 28 10 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 29 1PX -0.00170 -0.02234 0.18105 0.04604 -0.06380 30 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 31 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 32 11 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 33 1PX 0.05839 -0.08873 -0.14999 -0.15346 0.05038 34 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 35 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 36 12 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 37 13 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 38 14 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 39 15 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 40 1PX -0.19608 0.07566 0.12614 0.06251 -0.00119 41 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 42 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 43 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 44 1D+1 -0.03287 0.02206 0.01751 0.01247 -0.00231 45 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 46 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 47 1D-2 0.00108 -0.02689 0.01249 -0.00624 0.01045 48 16 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 49 1PX 0.12558 0.14561 -0.12041 -0.04654 -0.07213 50 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 51 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 52 17 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 53 1PX -0.00810 0.01852 0.07707 0.05532 0.09312 54 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 55 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 56 18 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 57 19 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 1 1 C 1S 0.03646 0.03903 -0.04938 -0.17765 0.03590 2 1PX 0.26429 0.14710 -0.19829 -0.03470 0.24582 3 1PY 0.10021 0.17436 0.21506 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0.00000 0.00000 41 42 43 44 45 41 1PY 0.76270 42 1PZ 0.00000 1.04891 43 1D 0 0.00000 0.00000 0.08567 44 1D+1 0.00000 0.00000 0.00000 0.07034 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03363 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06082 47 1D-2 0.00000 0.10477 48 16 O 1S 0.00000 0.00000 1.86898 49 1PX 0.00000 0.00000 0.00000 1.59200 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50870 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.58911 52 17 O 1S 0.00000 1.88507 53 1PX 0.00000 0.00000 1.49436 54 1PY 0.00000 0.00000 0.00000 1.70008 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62409 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86160 57 19 H 1S 0.00000 0.81136 Gross orbital populations: 1 1 1 C 1S 1.10529 2 1PX 1.05163 3 1PY 0.99162 4 1PZ 1.01818 5 2 C 1S 1.10612 6 1PX 0.96976 7 1PY 1.06337 8 1PZ 0.98584 9 3 C 1S 1.10263 10 1PX 0.97785 11 1PY 0.98107 12 1PZ 1.03889 13 4 C 1S 1.07995 14 1PX 0.91869 15 1PY 0.94566 16 1PZ 0.96000 17 5 C 1S 1.10880 18 1PX 0.98439 19 1PY 1.07204 20 1PZ 1.04234 21 6 C 1S 1.10525 22 1PX 1.02440 23 1PY 1.00303 24 1PZ 0.97848 25 7 H 1S 0.84542 26 8 H 1S 0.84914 27 9 H 1S 0.85109 28 10 C 1S 1.09790 29 1PX 0.88610 30 1PY 1.04868 31 1PZ 0.98805 32 11 C 1S 1.13563 33 1PX 1.09588 34 1PY 1.17209 35 1PZ 1.20833 36 12 H 1S 0.84641 37 13 H 1S 0.85412 38 14 H 1S 0.79084 39 15 S 1S 1.83800 40 1PX 0.77483 41 1PY 0.76270 42 1PZ 1.04891 43 1D 0 0.08567 44 1D+1 0.07034 45 1D-1 0.03363 46 1D+2 0.06082 47 1D-2 0.10477 48 16 O 1S 1.86898 49 1PX 1.59200 50 1PY 1.50870 51 1PZ 1.58911 52 17 O 1S 1.88507 53 1PX 1.49436 54 1PY 1.70008 55 1PZ 1.62409 56 18 H 1S 0.86160 57 19 H 1S 0.81136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100438 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904300 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207576 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111162 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845418 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849140 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020730 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611935 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846410 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790842 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779660 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558790 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703597 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811360 Mulliken charges: 1 1 C -0.166730 2 C -0.125093 3 C -0.100438 4 C 0.095700 5 C -0.207576 6 C -0.111162 7 H 0.154582 8 H 0.150860 9 H 0.148907 10 C -0.020730 11 C -0.611935 12 H 0.153590 13 H 0.145875 14 H 0.209158 15 S 1.220340 16 O -0.558790 17 O -0.703597 18 H 0.138400 19 H 0.188640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015870 2 C 0.023814 3 C -0.100438 4 C 0.095700 5 C -0.053986 6 C 0.034713 10 C 0.272252 11 C -0.214137 15 S 1.220340 16 O -0.558790 17 O -0.703597 APT charges: 1 1 C -0.263744 2 C -0.105660 3 C -0.146029 4 C 0.210340 5 C -0.271628 6 C -0.104364 7 H 0.129596 8 H 0.194149 9 H 0.173439 10 C 0.101601 11 C -0.820992 12 H 0.180918 13 H 0.181975 14 H 0.207808 15 S 1.587655 16 O -0.760381 17 O -0.817162 18 H 0.108385 19 H 0.214073 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069595 2 C 0.067779 3 C -0.146029 4 C 0.210340 5 C -0.090710 6 C 0.077611 10 C 0.339582 11 C -0.399112 15 S 1.587655 16 O -0.760381 17 O -0.817162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030178270D+02 E-N=-6.104234482413D+02 KE=-3.436857050833D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982880 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506702 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494422 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425728 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288817 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209495 51 V 0.213650 -0.151601 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436857050833D+01 Exact polarizability: 142.008 3.483 102.852 -8.206 -0.303 38.575 Approx polarizability: 106.383 5.825 95.491 -10.287 -0.279 30.855 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 --- -2.2964 -1.2590 -0.9229 0.0710 0.3035 0.7663 Low frequencies --- 46.1230 115.6795 147.1054 Diagonal vibrational polarizability: 36.8174671 35.3994670 54.1961563 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 -- 46.1229 115.6795 147.1054 Red. masses -- 5.4260 4.9211 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3434 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.19 -0.04 0.03 0.03 0.07 -0.06 0.17 2 6 -0.01 0.00 0.10 -0.02 0.01 0.20 0.09 -0.01 0.10 3 6 -0.02 -0.02 -0.06 -0.02 0.00 0.14 0.04 0.05 -0.08 4 6 0.00 -0.02 -0.13 -0.02 0.00 0.06 0.00 0.06 -0.09 5 6 0.03 0.01 -0.05 -0.04 0.02 -0.16 -0.04 0.02 -0.16 6 6 0.04 0.02 0.11 -0.06 0.05 -0.21 0.00 -0.04 -0.03 7 1 -0.01 -0.02 -0.20 -0.06 -0.03 0.00 0.09 0.04 -0.39 8 1 0.02 0.04 0.32 -0.04 0.04 0.06 0.11 -0.11 0.36 9 1 -0.03 0.00 0.16 -0.02 0.00 0.36 0.15 -0.02 0.19 10 6 -0.02 -0.01 -0.14 -0.06 -0.03 -0.01 0.07 0.10 -0.16 11 6 0.01 -0.09 -0.25 -0.01 0.01 0.18 0.01 0.09 0.09 12 1 0.05 0.01 -0.12 -0.05 0.03 -0.31 -0.10 0.03 -0.28 13 1 0.06 0.04 0.17 -0.08 0.07 -0.42 -0.03 -0.07 -0.05 14 1 0.06 -0.34 -0.25 0.00 0.20 0.19 0.10 0.26 0.12 15 16 -0.09 0.01 0.04 0.04 -0.08 0.01 -0.02 -0.02 0.05 16 8 -0.01 -0.05 -0.15 0.13 -0.12 -0.19 -0.08 0.01 0.04 17 8 0.14 0.12 0.29 0.03 0.20 0.00 -0.09 -0.17 -0.02 18 1 -0.05 0.05 -0.15 -0.23 -0.03 -0.08 0.17 0.32 -0.11 19 1 0.05 -0.01 -0.49 -0.02 -0.05 0.36 -0.03 0.03 0.27 4 5 6 A A A Frequencies -- 236.6985 270.8252 296.5538 Red. masses -- 3.8987 4.8858 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4623 3.1981 19.9452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.11 -0.09 -0.06 0.09 0.08 -0.02 -0.03 2 6 0.01 -0.01 0.13 -0.08 0.00 -0.10 0.11 0.05 -0.05 3 6 -0.02 0.04 0.14 -0.08 0.03 -0.06 0.11 0.08 0.03 4 6 -0.04 0.05 0.15 -0.05 0.03 -0.05 0.02 0.09 -0.02 5 6 -0.07 0.00 0.13 -0.12 -0.03 -0.10 -0.02 0.04 -0.01 6 6 -0.08 -0.03 -0.12 -0.09 -0.06 0.08 0.01 -0.02 0.05 7 1 0.11 0.06 -0.31 -0.12 0.06 0.29 -0.19 -0.02 0.46 8 1 -0.05 -0.06 -0.29 -0.06 -0.09 0.22 0.10 -0.07 -0.06 9 1 0.07 -0.03 0.23 -0.05 0.00 -0.21 0.15 0.04 -0.10 10 6 0.02 0.13 -0.09 -0.09 0.00 0.07 -0.03 -0.12 0.13 11 6 -0.02 -0.02 -0.08 -0.01 0.06 0.10 -0.03 0.17 -0.01 12 1 -0.10 0.00 0.24 -0.17 -0.02 -0.20 -0.07 0.05 -0.03 13 1 -0.13 -0.05 -0.31 -0.08 -0.07 0.20 -0.01 -0.07 0.13 14 1 -0.14 -0.24 -0.12 -0.04 0.37 0.13 -0.03 0.29 0.00 15 16 0.02 0.05 -0.03 0.12 0.01 -0.08 -0.15 0.06 -0.01 16 8 0.04 0.02 -0.07 -0.04 0.10 -0.04 0.21 -0.13 -0.16 17 8 0.11 -0.21 0.07 0.29 -0.10 0.12 -0.07 -0.19 0.08 18 1 -0.05 0.37 -0.12 -0.13 -0.21 0.06 -0.17 -0.49 0.05 19 1 0.05 0.04 -0.27 -0.07 -0.04 0.41 -0.04 0.14 0.10 7 8 9 A A A Frequencies -- 341.1178 351.3912 431.1368 Red. masses -- 3.8775 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5945 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 -0.07 0.07 0.07 -0.04 -0.07 0.03 2 6 0.07 0.05 -0.10 -0.14 0.00 -0.15 -0.01 -0.01 0.05 3 6 0.03 0.16 0.05 -0.06 -0.11 0.06 -0.05 0.07 -0.14 4 6 -0.06 0.18 0.01 -0.04 -0.11 0.04 0.04 0.05 -0.07 5 6 -0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 6 6 -0.10 -0.06 0.07 -0.01 0.07 0.08 -0.01 -0.06 -0.07 7 1 -0.13 0.10 -0.01 0.23 0.01 -0.12 -0.20 0.08 0.41 8 1 0.04 -0.17 0.02 -0.08 0.12 0.16 -0.02 -0.07 0.12 9 1 0.16 0.05 -0.26 -0.26 0.03 -0.40 0.08 -0.03 0.21 10 6 -0.01 0.11 0.07 0.08 0.06 -0.02 -0.13 -0.03 0.01 11 6 0.03 -0.08 -0.09 -0.03 -0.12 0.05 0.10 -0.02 0.00 12 1 -0.29 0.10 -0.20 0.05 -0.01 -0.42 -0.03 -0.04 0.30 13 1 -0.15 -0.15 0.19 0.04 0.11 0.19 -0.02 -0.05 -0.17 14 1 0.06 -0.42 -0.12 -0.03 -0.30 0.03 0.23 -0.31 0.00 15 16 0.05 -0.11 0.03 0.06 0.11 0.11 0.09 0.03 0.13 16 8 0.08 -0.11 0.07 0.19 0.00 -0.09 -0.02 0.10 -0.15 17 8 -0.02 0.07 -0.05 -0.08 -0.11 -0.05 -0.08 -0.03 -0.06 18 1 -0.01 0.12 0.07 -0.01 0.23 -0.06 -0.18 -0.41 -0.01 19 1 0.23 0.00 -0.38 -0.11 -0.05 -0.15 0.09 0.06 -0.27 10 11 12 A A A Frequencies -- 445.6495 468.6269 558.3031 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2457 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 2 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 3 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 4 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 5 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 6 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 7 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 8 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 9 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 10 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 11 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 12 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 13 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 14 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 15 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 16 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 17 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 18 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 19 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 13 14 15 A A A Frequencies -- 578.4809 643.4440 692.2064 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2076 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.06 -0.01 0.00 -0.03 -0.05 0.14 0.04 0.05 2 6 0.05 0.28 0.05 0.00 -0.03 0.05 0.05 -0.04 -0.06 3 6 0.18 -0.03 0.01 -0.05 0.04 -0.16 0.06 -0.06 0.28 4 6 0.14 -0.02 0.13 0.00 0.02 0.10 -0.08 -0.01 -0.21 5 6 -0.08 -0.25 -0.06 0.00 0.06 -0.05 -0.06 0.02 0.08 6 6 -0.22 0.02 0.08 0.05 -0.03 0.03 -0.09 0.08 -0.03 7 1 0.09 -0.17 -0.03 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 8 1 -0.09 -0.15 -0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 9 1 0.01 0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 10 6 0.09 -0.19 -0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 11 6 0.09 0.11 -0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 12 1 -0.11 -0.22 -0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 13 1 -0.11 0.15 0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 14 1 0.04 -0.10 -0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 15 16 0.02 0.00 0.02 0.09 0.25 -0.01 0.10 0.03 0.07 16 8 -0.09 0.02 -0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 17 8 -0.01 0.01 -0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 18 1 0.15 -0.26 -0.07 0.00 -0.09 0.00 -0.21 0.08 -0.10 19 1 0.11 0.16 -0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 16 17 18 A A A Frequencies -- 742.8813 798.4019 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0078 8.1640 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 -0.27 -0.12 0.04 2 6 -0.08 -0.12 0.03 0.00 0.00 0.05 -0.06 0.15 0.03 3 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 0.07 -0.02 0.08 4 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 -0.10 0.08 -0.06 5 6 0.01 0.04 -0.01 0.00 0.01 0.05 0.05 0.27 -0.01 6 6 0.05 0.02 0.03 0.02 -0.01 0.06 0.22 -0.17 -0.06 7 1 0.02 0.02 0.08 -0.07 0.05 0.08 0.21 -0.18 -0.04 8 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 -0.31 0.02 0.02 9 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 0.02 0.14 -0.22 10 6 0.02 0.00 -0.01 0.01 0.01 -0.02 0.14 -0.19 -0.09 11 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 -0.11 0.00 0.05 12 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 -0.12 0.25 0.28 13 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 0.23 -0.13 0.05 14 1 -0.25 0.05 -0.16 0.04 0.15 0.00 -0.09 -0.19 0.03 15 16 0.09 -0.10 0.06 0.00 0.01 0.01 0.01 -0.01 0.00 16 8 0.06 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.03 0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 18 1 0.13 -0.08 0.04 0.05 -0.10 0.01 0.20 -0.20 -0.05 19 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 -0.07 0.05 -0.12 19 20 21 A A A Frequencies -- 862.7707 881.2999 902.3464 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8161 5.0139 11.7192 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.05 -0.02 0.01 -0.03 -0.01 0.00 -0.04 2 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 0.02 0.05 -0.10 3 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 0.02 0.00 0.02 4 6 0.00 0.03 -0.08 0.01 0.10 0.04 -0.02 0.00 -0.07 5 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 0.03 -0.01 0.09 6 6 -0.03 0.02 0.02 -0.09 0.02 0.02 0.03 -0.02 0.06 7 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 0.09 -0.07 -0.13 8 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 0.04 -0.05 0.24 9 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 0.11 0.01 0.53 10 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 -0.03 -0.02 0.04 11 6 0.05 0.09 0.17 0.22 0.02 -0.06 -0.04 0.01 0.06 12 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 -0.06 0.03 -0.54 13 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 -0.01 0.03 -0.41 14 1 0.21 -0.51 0.11 0.24 0.27 -0.02 0.08 -0.19 0.05 15 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 -0.01 16 8 0.01 0.00 0.01 0.02 0.02 0.01 -0.01 0.01 -0.01 17 8 0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 18 1 0.03 0.07 0.03 0.10 0.00 -0.01 -0.09 0.18 0.00 19 1 0.07 0.29 -0.49 0.42 -0.06 0.17 -0.11 0.07 -0.13 22 23 24 A A A Frequencies -- 949.1266 971.5984 984.8530 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7462 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.09 -0.01 -0.01 0.00 -0.01 0.01 -0.15 2 6 -0.02 -0.04 0.08 -0.05 -0.04 -0.09 0.02 0.00 0.10 3 6 0.01 0.01 0.04 0.01 0.01 0.11 -0.01 0.00 -0.05 4 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.01 0.02 5 6 0.00 -0.02 0.11 -0.02 0.00 -0.08 -0.01 0.01 -0.08 6 6 -0.01 0.02 -0.05 0.01 0.01 0.09 0.02 -0.02 0.14 7 1 -0.20 0.16 0.23 -0.24 0.21 0.33 0.07 -0.06 -0.10 8 1 0.03 0.02 0.46 -0.04 0.07 0.03 0.08 -0.06 0.57 9 1 -0.08 -0.01 -0.38 0.01 -0.06 0.40 -0.04 0.03 -0.40 10 6 0.05 0.06 -0.07 0.08 0.08 -0.10 -0.03 -0.02 0.03 11 6 0.01 0.01 0.03 0.01 0.01 0.00 0.00 0.00 -0.01 12 1 -0.03 0.02 -0.47 0.07 -0.03 0.35 0.02 -0.02 0.28 13 1 0.03 0.00 0.24 -0.05 0.05 -0.43 -0.07 0.03 -0.55 14 1 0.17 -0.11 0.05 0.01 0.00 0.00 -0.07 0.03 -0.02 15 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 -0.02 0.02 -0.02 -0.03 0.02 0.01 0.01 -0.01 17 8 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 18 1 0.13 -0.33 -0.02 0.13 -0.46 -0.05 -0.03 0.14 0.02 19 1 -0.08 0.05 -0.08 0.01 0.01 -0.02 0.04 -0.01 0.02 25 26 27 A A A Frequencies -- 1048.1964 1067.9888 1084.6594 Red. masses -- 1.8463 6.4590 2.4135 Frc consts -- 1.1952 4.3406 1.6730 IR Inten -- 79.4041 150.8176 78.6165 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 2 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 3 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 4 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 5 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 6 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 7 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 8 1 -0.03 0.05 0.00 -0.11 0.21 0.03 0.03 -0.11 -0.02 9 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 10 6 -0.06 -0.04 -0.02 -0.03 -0.06 -0.01 0.16 0.10 0.14 11 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 12 1 0.09 0.02 0.08 0.21 0.00 -0.04 -0.11 0.05 0.07 13 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 14 1 0.65 0.06 0.12 0.10 -0.11 0.03 0.59 0.06 0.11 15 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 16 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 17 8 0.09 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 18 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 19 1 -0.60 0.03 -0.04 -0.21 0.03 -0.10 -0.52 0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0494 1131.3828 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1127 20.6052 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 2 6 0.09 0.00 -0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 3 6 -0.07 -0.07 0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 4 6 -0.02 0.11 0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 5 6 0.08 -0.03 -0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 6 6 -0.02 -0.11 -0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 7 1 -0.21 0.02 -0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 8 1 0.12 -0.14 -0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 9 1 -0.39 0.06 0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 10 6 -0.12 -0.04 -0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 11 6 -0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 12 1 -0.43 0.02 0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 13 1 0.15 0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 14 1 0.50 -0.01 0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 15 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.10 0.04 0.09 0.04 -0.01 0.09 0.01 0.01 0.00 17 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.09 -0.10 -0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 19 1 -0.33 -0.01 0.03 0.01 0.01 -0.01 -0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8453 1199.9595 1236.7806 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8605 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 3 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 4 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 5 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 6 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 7 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 8 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 9 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 10 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 11 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 12 1 -0.40 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 13 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 14 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 15 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 16 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 19 1 -0.14 -0.05 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 34 35 36 A A A Frequencies -- 1245.9274 1265.1450 1268.5965 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8427 18.3202 26.1506 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 -0.04 0.00 0.01 -0.02 0.00 0.00 2 6 -0.01 0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 3 6 0.08 -0.02 -0.02 0.03 -0.02 -0.02 0.01 -0.02 -0.01 4 6 -0.06 -0.05 0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 5 6 -0.08 0.01 0.01 0.02 0.02 0.00 0.01 0.02 0.00 6 6 0.04 0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 7 1 -0.27 0.05 -0.05 -0.40 -0.03 -0.47 -0.44 0.17 0.48 8 1 0.00 0.00 0.00 -0.12 0.20 0.02 -0.07 0.12 0.02 9 1 -0.29 0.04 0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 10 6 0.01 0.01 0.02 0.05 0.01 0.04 0.04 -0.06 -0.03 11 6 -0.02 0.00 0.00 0.05 0.01 -0.01 0.04 0.02 -0.01 12 1 -0.07 0.01 0.01 0.17 0.00 -0.03 -0.01 0.02 0.00 13 1 0.34 0.42 -0.01 -0.05 -0.03 0.00 -0.02 -0.01 0.00 14 1 0.31 0.26 0.09 -0.18 -0.11 -0.06 -0.10 -0.13 -0.04 15 16 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.27 0.11 -0.10 -0.50 -0.26 -0.21 -0.05 0.67 -0.03 19 1 0.45 0.04 -0.21 -0.28 -0.01 0.09 -0.14 -0.01 0.10 37 38 39 A A A Frequencies -- 1272.8688 1294.1250 1354.1260 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4452 39.6196 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 -0.05 0.00 -0.16 -0.09 0.01 2 6 0.02 0.04 0.00 0.06 -0.01 -0.01 0.08 -0.15 -0.02 3 6 0.05 -0.16 -0.01 0.09 -0.03 0.00 0.20 -0.03 -0.02 4 6 -0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 0.04 -0.04 5 6 0.00 0.06 0.00 -0.05 0.03 0.01 0.14 0.09 -0.01 6 6 0.00 0.02 0.00 -0.02 -0.03 0.00 -0.12 0.15 0.02 7 1 -0.03 0.03 -0.08 0.40 -0.02 0.16 0.07 0.03 0.07 8 1 -0.05 0.08 0.01 -0.17 0.33 0.04 -0.22 0.09 0.03 9 1 0.63 -0.05 -0.08 -0.39 0.04 0.05 -0.47 -0.08 0.05 10 6 -0.09 0.09 0.00 -0.12 0.05 -0.02 -0.09 0.06 0.02 11 6 0.09 0.06 -0.01 0.10 0.02 -0.01 -0.20 -0.07 0.02 12 1 -0.65 0.12 0.09 0.34 -0.01 -0.04 -0.44 0.15 0.07 13 1 0.01 0.04 0.00 0.21 0.28 -0.01 -0.34 -0.17 0.03 14 1 -0.05 -0.14 -0.04 -0.19 -0.09 -0.07 0.05 0.03 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 -0.01 -0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.01 -0.14 0.03 0.27 -0.01 0.13 -0.01 0.09 0.03 19 1 0.07 0.00 0.10 -0.30 0.01 0.08 0.17 -0.05 -0.03 40 41 42 A A A Frequencies -- 1490.2006 1532.3526 1638.8134 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7092 38.8997 4.0028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.17 0.03 0.06 0.18 0.01 -0.16 0.45 0.05 2 6 -0.03 -0.18 -0.01 -0.21 -0.02 0.02 0.15 -0.21 -0.03 3 6 0.26 0.04 -0.03 0.16 -0.23 -0.03 0.04 0.38 0.02 4 6 -0.23 0.11 0.04 0.25 0.20 -0.03 0.13 -0.47 -0.05 5 6 -0.04 -0.18 -0.01 -0.21 0.07 0.03 -0.13 0.19 0.03 6 6 0.24 0.13 -0.02 0.01 -0.19 -0.01 -0.06 -0.33 -0.01 7 1 0.07 -0.01 0.04 -0.15 0.05 0.03 0.17 -0.03 -0.02 8 1 0.13 -0.52 -0.05 0.16 -0.15 -0.03 0.06 -0.12 -0.02 9 1 0.04 -0.16 -0.01 0.46 -0.10 -0.06 -0.10 -0.09 0.00 10 6 -0.07 0.02 0.01 -0.04 0.06 0.02 0.00 -0.03 0.00 11 6 0.08 0.00 -0.01 -0.09 -0.06 0.01 -0.01 0.03 0.01 12 1 -0.04 -0.15 0.00 0.49 -0.01 -0.06 0.03 0.08 0.00 13 1 -0.23 -0.47 0.00 0.20 0.13 -0.02 0.11 0.02 -0.01 14 1 0.01 0.04 0.00 -0.08 -0.01 -0.02 0.03 -0.04 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.08 0.00 -0.08 0.06 -0.03 0.04 0.00 0.02 19 1 -0.12 0.01 0.00 -0.13 -0.03 0.03 0.23 -0.01 -0.04 43 44 45 A A A Frequencies -- 1649.9505 2652.9850 2655.3726 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7494 87.7246 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.12 -0.02 0.01 0.04 0.22 -0.04 0.09 0.52 -0.10 8 1 0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 10 6 -0.03 0.00 0.01 -0.01 -0.02 0.03 -0.03 -0.04 0.06 11 6 0.03 0.01 -0.01 0.01 -0.04 -0.07 0.00 0.02 0.03 12 1 -0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.02 0.03 -0.16 -0.08 0.72 0.07 0.03 -0.31 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.07 -0.02 0.12 -0.01 -0.30 0.28 -0.01 -0.68 19 1 0.00 0.00 -0.02 0.04 0.51 0.15 -0.02 -0.23 -0.07 46 47 48 A A A Frequencies -- 2720.0087 2734.2796 2747.4324 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5088 89.7787 13.9358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 7 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 8 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 9 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 10 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 14 1 0.01 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 19 1 0.00 0.06 0.02 -0.04 -0.74 -0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.1064 2757.7928 2766.7613 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7528 213.3220 135.8298 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 2 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 7 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 8 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 9 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 13 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 14 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066532620.916403181.08864 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09782 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.81 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.88 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643981D-46 -46.191127 -106.359000 Total V=0 0.153439D+17 16.185936 37.269495 Vib (Bot) 0.843708D-60 -60.073808 -138.325054 Vib (Bot) 1 0.448362D+01 0.651629 1.500431 Vib (Bot) 2 0.176832D+01 0.247561 0.570030 Vib (Bot) 3 0.137953D+01 0.139732 0.321745 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186766 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642528D+00 -0.192108 -0.442345 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386158D+00 -0.413235 -0.951508 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277105 Vib (Bot) 13 0.263818D+00 -0.578695 -1.332494 Vib (V=0) 0.201027D+03 2.303255 5.303441 Vib (V=0) 1 0.501141D+01 0.699960 1.611718 Vib (V=0) 2 0.233765D+01 0.368779 0.849146 Vib (V=0) 3 0.196735D+01 0.293881 0.676687 Vib (V=0) 4 0.146866D+01 0.166921 0.384349 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273191 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133377 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003637 0.000021215 0.000001089 2 6 0.000023715 0.000006315 -0.000000432 3 6 -0.000018478 -0.000005430 0.000004717 4 6 -0.000016722 0.000002901 0.000000435 5 6 0.000023265 -0.000008501 0.000000189 6 6 -0.000007435 -0.000020772 -0.000001937 7 1 -0.000002101 0.000001293 0.000000003 8 1 0.000002137 -0.000002470 -0.000000678 9 1 -0.000001773 0.000003228 -0.000002012 10 6 0.000005841 0.000000862 -0.000014905 11 6 0.000012746 -0.000008810 0.000002822 12 1 -0.000003181 -0.000001990 -0.000003322 13 1 0.000003486 0.000000955 0.000001837 14 1 -0.000005399 -0.000000016 -0.000000531 15 16 -0.000015717 0.000008237 0.000009674 16 8 -0.000008001 0.000002931 0.000004808 17 8 0.000011532 0.000000076 -0.000012528 18 1 -0.000004737 0.000001418 0.000008701 19 1 -0.000002814 -0.000001442 0.000002069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023715 RMS 0.000008758 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025190 RMS 0.000005048 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010480 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 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R5 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R8 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R9 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R10 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R11 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R14 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R15 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R16 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R17 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R18 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R19 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R20 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 A1 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A2 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A3 2.09533 0.00000 0.00000 -0.00005 -0.00005 2.09528 A4 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A5 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A6 2.09339 0.00000 0.00000 -0.00004 -0.00004 2.09334 A7 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A8 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A9 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A10 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A11 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A12 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A13 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A14 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A15 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A18 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A19 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A20 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A21 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A22 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A23 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A24 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A25 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A26 1.98117 0.00000 0.00000 0.00001 0.00001 1.98117 A27 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A28 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A29 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 A30 1.87180 0.00000 0.00000 -0.00001 -0.00001 1.87180 A31 1.77641 0.00000 0.00000 0.00004 0.00004 1.77646 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A34 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 D1 0.01324 0.00000 0.00000 0.00005 0.00005 0.01328 D2 -3.12616 0.00000 0.00000 0.00007 0.00007 -3.12609 D3 -3.13427 0.00000 0.00000 0.00003 0.00003 -3.13424 D4 0.00951 0.00000 0.00000 0.00006 0.00006 0.00957 D5 -0.01089 0.00000 0.00000 0.00001 0.00001 -0.01087 D6 3.13217 0.00000 0.00000 0.00004 0.00004 3.13221 D7 3.13662 0.00000 0.00000 0.00003 0.00003 3.13665 D8 -0.00351 0.00000 0.00000 0.00006 0.00006 -0.00345 D9 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D10 -3.10242 0.00000 0.00000 -0.00010 -0.00010 -3.10252 D11 3.13894 0.00000 0.00000 -0.00008 -0.00008 3.13886 D12 0.03698 0.00000 0.00000 -0.00013 -0.00013 0.03685 D13 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D14 3.09590 0.00000 0.00000 -0.00003 -0.00003 3.09587 D15 3.08801 0.00000 0.00000 0.00004 0.00004 3.08805 D16 -0.08472 0.00000 0.00000 0.00002 0.00002 -0.08471 D17 0.27622 0.00000 0.00000 0.00015 0.00015 0.27637 D18 2.26218 0.00000 0.00000 0.00019 0.00019 2.26237 D19 -1.89261 0.00000 0.00000 0.00019 0.00019 -1.89243 D20 -2.82607 0.00000 0.00000 0.00010 0.00010 -2.82597 D21 -0.84011 0.00000 0.00000 0.00014 0.00014 -0.83997 D22 1.28828 0.00000 0.00000 0.00014 0.00014 1.28842 D23 0.01694 0.00000 0.00000 0.00006 0.00006 0.01700 D24 -3.13344 0.00000 0.00000 0.00012 0.00012 -3.13333 D25 -3.09365 0.00000 0.00000 0.00009 0.00009 -3.09356 D26 0.03915 0.00000 0.00000 0.00014 0.00014 0.03930 D27 -1.41795 0.00000 0.00000 -0.00004 -0.00004 -1.41800 D28 0.70810 0.00000 0.00000 -0.00011 -0.00011 0.70799 D29 2.83640 0.00000 0.00000 -0.00008 -0.00008 2.83632 D30 1.69225 0.00000 0.00000 -0.00007 -0.00007 1.69218 D31 -2.46489 0.00000 0.00000 -0.00014 -0.00014 -2.46502 D32 -0.33658 0.00000 0.00000 -0.00010 -0.00010 -0.33669 D33 -0.00430 0.00000 0.00000 -0.00006 -0.00006 -0.00436 D34 3.13583 0.00000 0.00000 -0.00009 -0.00009 3.13574 D35 -3.13712 0.00000 0.00000 -0.00012 -0.00012 -3.13724 D36 0.00301 0.00000 0.00000 -0.00015 -0.00015 0.00286 D37 1.10396 0.00000 0.00000 -0.00027 -0.00027 1.10369 D38 -3.07642 0.00000 0.00000 -0.00022 -0.00022 -3.07664 D39 -1.05413 0.00000 0.00000 -0.00027 -0.00027 -1.05441 D40 -0.41588 0.00000 0.00000 0.00001 0.00001 -0.41588 D41 -2.39850 0.00000 0.00000 -0.00001 -0.00001 -2.39850 D42 1.72289 0.00000 0.00000 0.00001 0.00001 1.72290 D43 -0.25972 0.00000 0.00000 0.00000 0.00000 -0.25973 D44 -2.59350 0.00000 0.00000 -0.00005 -0.00005 -2.59355 D45 1.70708 0.00000 0.00000 -0.00007 -0.00007 1.70701 D46 -0.46584 0.00000 0.00000 0.00017 0.00017 -0.46567 D47 1.43317 0.00000 0.00000 0.00019 0.00019 1.43336 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000335 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.617223D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1088 -DE/DX = 0.0 ! ! R14 R(10,16) 1.4328 -DE/DX = 0.0 ! ! R15 R(10,18) 1.107 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1129 -DE/DX = 0.0 ! ! R17 R(11,15) 1.8414 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1059 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9005 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0448 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0538 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2311 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8266 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9422 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0405 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7165 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2046 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3052 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5438 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1269 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2978 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.962 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7382 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2149 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9115 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.8736 -DE/DX = 0.0 ! ! A19 A(3,10,7) 113.3231 -DE/DX = 0.0 ! ! A20 A(3,10,16) 108.917 -DE/DX = 0.0 ! ! A21 A(3,10,18) 112.5738 -DE/DX = 0.0 ! ! A22 A(7,10,16) 102.8278 -DE/DX = 0.0 ! ! A23 A(7,10,18) 108.9913 -DE/DX = 0.0 ! ! A24 A(16,10,18) 109.7409 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.9 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.5125 -DE/DX = 0.0 ! ! A27 A(4,11,19) 112.4028 -DE/DX = 0.0 ! ! A28 A(14,11,15) 108.5863 -DE/DX = 0.0 ! ! A29 A(14,11,19) 104.7547 -DE/DX = 0.0 ! ! A30 A(15,11,19) 107.2465 -DE/DX = 0.0 ! ! A31 A(11,15,16) 101.781 -DE/DX = 0.0 ! ! A32 A(11,15,17) 103.24 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5521 -DE/DX = 0.0 ! ! A34 A(10,16,15) 119.409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7586 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.116 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.5803 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.5451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4602 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7152 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0263 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.7557 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.848 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.1186 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 177.3821 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.9297 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 15.8263 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 129.6133 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -108.4387 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -161.9219 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -48.1349 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 73.8131 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.9705 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.533 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.2531 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.2433 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -81.2426 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 40.571 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 162.5137 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 96.9588 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -141.2276 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -19.2849 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.2461 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.6701 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.7437 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1725 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 63.2522 -DE/DX = 0.0 ! ! D38 D(7,10,16,15) -176.2657 -DE/DX = 0.0 ! ! D39 D(18,10,16,15) -60.3972 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) -23.8284 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) -137.4237 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) 98.7141 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) -14.8811 -DE/DX = 0.0 ! ! D44 D(19,11,15,16) -148.5964 -DE/DX = 0.0 ! ! D45 D(19,11,15,17) 97.8084 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -26.6905 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 16:19:04 2017.