Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5888. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\TS1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -3.43653 -0.78947 0. C -4.59573 -1.46873 -0.49904 C -4.60335 -2.89614 -0.51079 C -3.45191 -3.59687 -0.02517 C -2.34227 -2.91571 0.4065 C -2.33472 -1.49034 0.41957 H -3.44549 0.29977 0.01906 H -3.47264 -4.68613 -0.0254 H -1.45657 -3.44832 0.75001 H -1.44349 -0.97365 0.77308 C -5.80494 -3.58935 -0.82768 H -6.31772 -3.39864 -1.76523 H -5.9331 -4.60937 -0.48927 C -5.78632 -0.75656 -0.80765 H -6.30962 -0.93249 -1.74113 H -5.90948 0.25621 -0.44869 S -7.15579 -2.19422 0.32836 O -6.90883 -2.21305 1.73112 O -8.44608 -2.1854 -0.27975 Add virtual bond connecting atoms S17 and C11 Dist= 4.27D+00. Add virtual bond connecting atoms S17 and C14 Dist= 4.32D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4332 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3716 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4275 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.4212 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4327 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.423 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3717 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4255 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0891 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0855 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0823 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.26 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0815 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.2875 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4245 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4264 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.9346 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.2478 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8066 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.7565 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.0421 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 119.6569 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.8157 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 119.5696 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 121.0555 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.9251 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 118.2711 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.7934 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2465 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.9491 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 118.8033 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2583 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.9455 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 118.7953 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 120.3747 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 119.3072 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 95.1688 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 112.3148 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 92.9231 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 110.5531 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 120.652 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 119.5085 calculate D2E/DX2 analytically ! ! A27 A(2,14,17) 94.517 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 112.4969 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 92.0993 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 110.8254 calculate D2E/DX2 analytically ! ! A31 A(11,17,14) 77.0623 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 113.0754 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 109.0515 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 113.1762 calculate D2E/DX2 analytically ! ! A35 A(14,17,19) 109.0214 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 125.2208 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 2.0942 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 173.6013 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.0996 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -7.5925 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -2.0674 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 178.2995 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.157 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.4761 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.079 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 171.4385 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -171.7063 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) -0.1888 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) 133.1334 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) -14.6974 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,17) -131.73 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,15) -55.435 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,16) 156.7341 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,17) 39.7016 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -1.9905 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 179.1711 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) -173.3774 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 7.7842 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) 56.3699 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,13) -157.1487 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,17) -40.082 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -132.3073 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) 14.1741 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,17) 131.2408 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 2.077 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -178.3022 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.1139 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.5069 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0341 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.6068 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.663 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0221 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,14) 45.4498 calculate D2E/DX2 analytically ! ! D38 D(3,11,17,18) -64.4917 calculate D2E/DX2 analytically ! ! D39 D(3,11,17,19) 151.3796 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,14) -75.4139 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,18) 174.6445 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,19) 30.5158 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,14) 169.424 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,18) 59.4824 calculate D2E/DX2 analytically ! ! D45 D(13,11,17,19) -84.6463 calculate D2E/DX2 analytically ! ! D46 D(2,14,17,11) -45.4713 calculate D2E/DX2 analytically ! ! D47 D(2,14,17,18) 64.3513 calculate D2E/DX2 analytically ! ! D48 D(2,14,17,19) -151.4373 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) 75.5028 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) -174.6746 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) -30.4632 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,11) -169.4353 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) -59.6128 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) 84.5986 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.436532 -0.789474 0.000000 2 6 0 -4.595730 -1.468726 -0.499039 3 6 0 -4.603345 -2.896141 -0.510792 4 6 0 -3.451908 -3.596874 -0.025167 5 6 0 -2.342274 -2.915711 0.406502 6 6 0 -2.334719 -1.490337 0.419567 7 1 0 -3.445485 0.299765 0.019063 8 1 0 -3.472636 -4.686132 -0.025396 9 1 0 -1.456572 -3.448316 0.750009 10 1 0 -1.443485 -0.973653 0.773075 11 6 0 -5.804940 -3.589353 -0.827675 12 1 0 -6.317716 -3.398643 -1.765232 13 1 0 -5.933096 -4.609367 -0.489274 14 6 0 -5.786324 -0.756562 -0.807645 15 1 0 -6.309622 -0.932493 -1.741126 16 1 0 -5.909484 0.256205 -0.448688 17 16 0 -7.155786 -2.194223 0.328363 18 8 0 -6.908825 -2.213052 1.731124 19 8 0 -8.446077 -2.185398 -0.279754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433235 0.000000 3 C 2.461789 1.427484 0.000000 4 C 2.807555 2.462092 1.432713 0.000000 5 C 2.425599 2.826983 2.440134 1.371717 0.000000 6 C 1.371582 2.440589 2.826396 2.425572 1.425454 7 H 1.089443 2.172338 3.440233 3.896895 3.421472 8 H 3.896908 3.440549 2.172137 1.089455 2.144445 9 H 3.398852 3.915764 3.434632 2.145771 1.089097 10 H 2.145648 3.435116 3.915225 3.398859 2.171126 11 C 3.759485 2.463179 1.422951 2.486129 3.737251 12 H 4.269078 2.879767 2.182933 3.358568 4.555633 13 H 4.589532 3.413542 2.168835 2.719712 4.069999 14 C 2.484934 1.421242 2.462795 3.758875 4.242353 15 H 3.362532 2.183518 2.877676 4.267314 4.928013 16 H 2.722179 2.168841 3.412791 4.589691 4.849473 17 S 3.989235 2.786544 2.777017 3.976321 4.867910 18 O 4.132818 3.298190 3.287558 4.117013 4.806427 19 O 5.207918 3.922611 3.914732 5.196037 6.185525 6 7 8 9 10 6 C 0.000000 7 H 2.144451 0.000000 8 H 3.421396 4.986169 0.000000 9 H 2.171178 4.305597 2.489569 0.000000 10 H 1.089141 2.489605 4.305521 2.474805 0.000000 11 C 4.243102 4.627011 2.699299 4.627881 5.331658 12 H 4.927397 5.011152 3.574792 5.473539 6.006805 13 H 4.847954 5.526861 2.504983 4.787810 5.913421 14 C 3.736048 2.697925 4.626725 5.330908 4.626668 15 H 4.558469 3.580504 5.008196 6.007263 5.477426 16 H 4.072250 2.508382 5.526672 5.915131 4.790658 17 S 4.873034 4.481292 4.460981 5.850776 5.858152 18 O 4.812997 4.608701 4.583545 5.675872 5.685412 19 O 6.190384 5.592070 5.572565 7.176946 7.184224 11 12 13 14 15 11 C 0.000000 12 H 1.085506 0.000000 13 H 1.082297 1.800515 0.000000 14 C 2.832923 2.860060 3.868722 0.000000 15 H 2.854470 2.466281 3.902346 1.084518 0.000000 16 H 3.865602 3.906130 4.865799 1.081534 1.800975 17 S 2.259999 2.556585 2.827794 2.287533 2.567244 18 O 3.108089 3.738922 3.409478 3.134760 3.749053 19 O 3.040874 2.865053 3.497799 3.065049 2.875729 16 17 18 19 16 H 0.000000 17 S 2.856864 0.000000 18 O 3.442019 1.424459 0.000000 19 O 3.524808 1.426441 2.531312 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 1.856133 1.401513 -0.032633 2 6 0 0.696935 0.722261 -0.531672 3 6 0 0.689320 -0.705154 -0.543425 4 6 0 1.840757 -1.405887 -0.057800 5 6 0 2.950391 -0.724724 0.373869 6 6 0 2.957946 0.700650 0.386934 7 1 0 1.847180 2.490752 -0.013570 8 1 0 1.820029 -2.495145 -0.058029 9 1 0 3.836093 -1.257329 0.717376 10 1 0 3.849180 1.217334 0.740442 11 6 0 -0.512275 -1.398366 -0.860308 12 1 0 -1.025051 -1.207656 -1.797865 13 1 0 -0.640431 -2.418380 -0.521907 14 6 0 -0.493659 1.434425 -0.840278 15 1 0 -1.016957 1.258494 -1.773759 16 1 0 -0.616819 2.447192 -0.481321 17 16 0 -1.863121 -0.003236 0.295730 18 8 0 -1.616160 -0.022065 1.698491 19 8 0 -3.153412 0.005589 -0.312387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1360417 0.6772637 0.6234789 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.507583250857 2.648475758045 -0.061667454369 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 1.317016393039 1.364875680365 -1.004714493998 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 1.302625909924 -1.332547746442 -1.026924445238 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 3.478526391877 -2.656741385063 -0.109226191955 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 5.575430863937 -1.369530033152 0.706509998102 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 5.589707963171 1.324036462627 0.731199270028 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 3.490664699609 4.706839162675 -0.025643605097 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.439355981771 -4.715140689943 -0.109658939239 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 7.249164997716 -2.376007755805 1.355644152831 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.273896222619 2.300427583376 1.399232575812 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -0.968059668888 -2.642528394444 -1.625746531405 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 33 - 33 -1.937065847196 -2.282138645109 -3.397472495375 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 34 - 34 -1.210239567392 -4.570075486526 -0.986261318310 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 C14 Shell 14 SP 6 bf 35 - 38 -0.932880093348 2.710670784408 -1.587895316963 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -1.921770026179 2.378209456268 -3.351918757215 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.165618608766 4.624523069694 -0.909564893481 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.520788442924 -0.006114567786 0.558848687804 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -3.054099790304 -0.041696258965 3.209682807697 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.959085063299 0.010562462949 -0.590325898948 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9788998412 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) = -0.177842628432E-02 A.U. after 24 cycles NFock= 23 Conv=0.26D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.50D-03 Max=2.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.74D-04 Max=6.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.46D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.40D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.14D-06 Max=1.18D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.99D-06 Max=2.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.57D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.96D-08 Max=8.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.40D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.85D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 -- -1.18688 -1.10885 -1.09514 -1.02145 -0.98830 Alpha occ. eigenvalues -- -0.89818 -0.86197 -0.78210 -0.73665 -0.73565 Alpha occ. eigenvalues -- -0.63613 -0.61098 -0.59092 -0.56414 -0.55711 Alpha occ. eigenvalues -- -0.54670 -0.53326 -0.53048 -0.52581 -0.51931 Alpha occ. eigenvalues -- -0.47961 -0.46414 -0.44783 -0.44651 -0.44269 Alpha occ. eigenvalues -- -0.41569 -0.38471 -0.33548 -0.32877 Alpha virt. eigenvalues -- -0.06105 -0.01077 0.01117 0.02957 0.06117 Alpha virt. eigenvalues -- 0.08687 0.09957 0.13795 0.14035 0.16257 Alpha virt. eigenvalues -- 0.16860 0.16947 0.17015 0.18328 0.19815 Alpha virt. eigenvalues -- 0.19867 0.20232 0.20758 0.21193 0.21706 Alpha virt. eigenvalues -- 0.21832 0.21931 0.22394 0.27319 0.27617 Alpha virt. eigenvalues -- 0.28006 0.29204 0.32070 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18688 -1.10885 -1.09514 -1.02145 -0.98830 1 1 C 1S 0.01324 0.33052 -0.08256 0.14629 -0.39601 2 1PX -0.00852 -0.01739 -0.00092 0.15968 0.04024 3 1PY -0.00561 -0.12224 0.02975 -0.05452 0.00241 4 1PZ -0.00193 -0.00871 0.00187 0.05927 0.01657 5 2 C 1S 0.05094 0.40250 -0.08809 -0.27317 -0.29376 6 1PX -0.02373 0.05152 -0.01716 0.17933 -0.01770 7 1PY -0.00982 -0.06883 0.01272 0.03908 -0.20445 8 1PZ 0.00288 0.03494 -0.00126 0.05351 -0.02215 9 3 C 1S 0.05175 0.40294 -0.08766 -0.27565 0.28896 10 1PX -0.02430 0.05222 -0.01742 0.17963 0.01689 11 1PY 0.00946 0.06737 -0.01278 -0.04017 -0.20617 12 1PZ 0.00317 0.03619 -0.00133 0.05260 0.01936 13 4 C 1S 0.01354 0.33098 -0.08227 0.14381 0.39686 14 1PX -0.00871 -0.01624 -0.00137 0.16087 -0.03819 15 1PY 0.00571 0.12256 -0.02976 0.05170 0.00318 16 1PZ -0.00186 -0.00651 0.00132 0.06034 -0.01558 17 5 C 1S 0.00536 0.30403 -0.08228 0.37797 0.17756 18 1PX -0.00427 -0.10330 0.02509 -0.02761 -0.08045 19 1PY 0.00129 0.05242 -0.01424 0.07138 -0.12326 20 1PZ -0.00129 -0.03986 0.01008 -0.01075 -0.03189 21 6 C 1S 0.00534 0.30397 -0.08237 0.37891 -0.17367 22 1PX -0.00425 -0.10374 0.02528 -0.02880 0.07917 23 1PY -0.00125 -0.05063 0.01372 -0.07020 -0.12541 24 1PZ -0.00131 -0.04081 0.01035 -0.01223 0.02974 25 7 H 1S 0.00443 0.09842 -0.02485 0.03814 -0.18111 26 8 H 1S 0.00461 0.09864 -0.02472 0.03698 0.18146 27 9 H 1S 0.00077 0.08561 -0.02414 0.14296 0.07383 28 10 H 1S 0.00076 0.08559 -0.02417 0.14334 -0.07219 29 11 C 1S 0.06825 0.16698 -0.05032 -0.32260 0.28512 30 1PX -0.01669 0.08303 -0.00539 -0.06049 0.09218 31 1PY 0.02895 0.05511 -0.01437 -0.07742 -0.00760 32 1PZ 0.02095 0.02461 0.00844 -0.00695 0.02594 33 12 H 1S 0.03334 0.05680 -0.03282 -0.14286 0.09772 34 13 H 1S 0.02495 0.05656 -0.01612 -0.11211 0.13716 35 14 C 1S 0.06508 0.16626 -0.05016 -0.31787 -0.28759 36 1PX -0.01563 0.08213 -0.00592 -0.05895 -0.09354 37 1PY -0.02857 -0.05661 0.01435 0.07841 -0.00464 38 1PZ 0.01927 0.02381 0.00790 -0.00574 -0.02668 39 15 H 1S 0.03232 0.05657 -0.03233 -0.14115 -0.09833 40 16 H 1S 0.02353 0.05611 -0.01615 -0.10994 -0.13751 41 17 S 1S 0.62897 -0.01477 -0.00905 -0.04167 0.00045 42 1PX -0.15976 0.13408 0.26333 -0.10819 0.00102 43 1PY -0.00272 -0.00121 -0.00495 0.00064 -0.05344 44 1PZ 0.13160 0.04580 0.37506 0.08424 -0.00166 45 1D 0 0.04748 0.01204 0.07982 0.00980 -0.00010 46 1D+1 0.06238 -0.01632 -0.02348 0.01610 -0.00026 47 1D-1 -0.00166 -0.00001 -0.00126 -0.00051 0.00378 48 1D+2 0.04545 -0.01475 -0.04529 0.00570 -0.00003 49 1D-2 -0.00098 0.00012 0.00039 0.00005 -0.00566 50 18 O 1S 0.44904 0.07836 0.58014 0.09283 -0.00148 51 1PX -0.07121 0.01682 -0.00815 -0.02889 0.00032 52 1PY 0.00328 0.00025 0.00249 0.00054 -0.01267 53 1PZ -0.26190 -0.02783 -0.18818 -0.01126 0.00000 54 19 O 1S 0.43020 -0.19466 -0.56161 0.08310 -0.00088 55 1PX 0.22810 -0.05989 -0.18176 0.00194 0.00001 56 1PY -0.00219 0.00042 0.00088 -0.00003 -0.01235 57 1PZ 0.13547 -0.03399 -0.05071 0.03052 -0.00044 6 7 8 9 10 O O O O O Eigenvalues -- -0.89818 -0.86197 -0.78210 -0.73665 -0.73565 1 1 C 1S 0.26533 -0.17650 0.30303 0.10338 -0.07082 2 1PX 0.16927 0.14579 0.01509 -0.15317 0.23216 3 1PY -0.01151 0.02303 0.19342 -0.00965 -0.01559 4 1PZ 0.06373 0.06367 0.01213 -0.05420 0.09960 5 2 C 1S -0.12676 -0.18897 -0.19960 0.10487 -0.19319 6 1PX 0.15501 -0.21473 0.06075 0.11327 -0.07600 7 1PY -0.08512 0.07878 0.31283 0.03553 -0.13810 8 1PZ 0.04898 -0.07070 0.03607 0.07895 -0.01101 9 3 C 1S 0.11903 -0.19494 -0.20203 -0.14941 0.16026 10 1PX -0.15958 -0.21220 0.05758 -0.03146 0.13001 11 1PY -0.08484 -0.07117 -0.31257 0.12167 -0.08235 12 1PZ -0.05078 -0.07048 0.03077 0.01886 0.07673 13 4 C 1S -0.26825 -0.17190 0.30256 -0.03264 0.12205 14 1PX -0.16496 0.15146 0.01492 0.17033 -0.21923 15 1PY -0.00920 -0.02563 -0.19390 0.01569 0.00663 16 1PZ -0.06179 0.06554 0.00949 0.07703 -0.08280 17 5 C 1S -0.26308 0.29786 -0.10395 0.11569 -0.22881 18 1PX 0.06409 0.15047 -0.12005 -0.01471 -0.08970 19 1PY 0.18154 0.11098 -0.20070 -0.12053 0.11343 20 1PZ 0.02644 0.06163 -0.04576 -0.00254 -0.03278 21 6 C 1S 0.27115 0.29056 -0.10548 -0.17975 0.18382 22 1PX -0.05931 0.15030 -0.11810 -0.09000 0.01777 23 1PY 0.18020 -0.11859 0.20178 -0.06745 0.15083 24 1PZ -0.02198 0.05996 -0.04223 -0.03307 0.01142 25 7 H 1S 0.11158 -0.06391 0.25286 0.03982 -0.04207 26 8 H 1S -0.11253 -0.06201 0.25275 -0.02715 0.05268 27 9 H 1S -0.13327 0.18411 -0.05493 0.08019 -0.18852 28 10 H 1S 0.13774 0.18010 -0.05602 -0.15267 0.13779 29 11 C 1S 0.38016 0.29163 0.16073 0.04516 -0.25292 30 1PX 0.02266 -0.09615 -0.05662 -0.17468 0.10861 31 1PY -0.01367 -0.00989 -0.16543 0.01649 0.10024 32 1PZ -0.00513 -0.04141 -0.01000 0.00585 0.10586 33 12 H 1S 0.16843 0.18380 0.08354 0.06704 -0.19077 34 13 H 1S 0.18019 0.13947 0.17046 0.02602 -0.16630 35 14 C 1S -0.37498 0.30088 0.16142 -0.22397 0.12964 36 1PX -0.02599 -0.09362 -0.05336 0.04811 -0.19864 37 1PY -0.01210 0.01205 0.16541 -0.09973 0.02147 38 1PZ 0.00392 -0.04143 -0.00661 0.09758 -0.03159 39 15 H 1S -0.16489 0.18806 0.08310 -0.15767 0.12959 40 16 H 1S -0.17722 0.14418 0.17033 -0.14776 0.08198 41 17 S 1S 0.00318 0.12693 0.01476 0.40137 0.28612 42 1PX 0.00329 0.10459 -0.00155 0.06324 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.72891 52 1PY 0.00000 1.70738 53 1PZ 0.00000 0.00000 1.39384 54 19 O 1S 0.00000 0.00000 0.00000 1.87378 55 1PX 0.00000 0.00000 0.00000 0.00000 1.48832 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.71358 57 1PZ 0.00000 1.65573 Gross orbital populations: 1 1 1 C 1S 1.10893 2 1PX 0.98197 3 1PY 1.07057 4 1PZ 1.00478 5 2 C 1S 1.08531 6 1PX 0.94572 7 1PY 0.95447 8 1PZ 0.98495 9 3 C 1S 1.08539 10 1PX 0.94567 11 1PY 0.95524 12 1PZ 0.98821 13 4 C 1S 1.10878 14 1PX 0.98181 15 1PY 1.07005 16 1PZ 1.00393 17 5 C 1S 1.10626 18 1PX 1.03752 19 1PY 0.99471 20 1PZ 0.99716 21 6 C 1S 1.10627 22 1PX 1.03805 23 1PY 0.99324 24 1PZ 0.99667 25 7 H 1S 0.84678 26 8 H 1S 0.84703 27 9 H 1S 0.85114 28 10 H 1S 0.85124 29 11 C 1S 1.14061 30 1PX 1.07261 31 1PY 1.13512 32 1PZ 1.13039 33 12 H 1S 0.82623 34 13 H 1S 0.83290 35 14 C 1S 1.14035 36 1PX 1.07309 37 1PY 1.13284 38 1PZ 1.13131 39 15 H 1S 0.82708 40 16 H 1S 0.83326 41 17 S 1S 1.61797 42 1PX 0.77717 43 1PY 0.75573 44 1PZ 0.75509 45 1D 0 0.11248 46 1D+1 0.16502 47 1D-1 0.06543 48 1D+2 0.04655 49 1D-2 0.05107 50 18 O 1S 1.87433 51 1PX 1.72891 52 1PY 1.70738 53 1PZ 1.39384 54 19 O 1S 1.87378 55 1PX 1.48832 56 1PY 1.71358 57 1PZ 1.65573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166249 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.970450 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.974509 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164556 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.135652 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.134224 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846777 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847031 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851136 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851240 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.478721 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826226 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.832901 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.477586 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.827082 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.833257 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.346519 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.704466 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.731416 Mulliken charges: 1 1 C -0.166249 2 C 0.029550 3 C 0.025491 4 C -0.164556 5 C -0.135652 6 C -0.134224 7 H 0.153223 8 H 0.152969 9 H 0.148864 10 H 0.148760 11 C -0.478721 12 H 0.173774 13 H 0.167099 14 C -0.477586 15 H 0.172918 16 H 0.166743 17 S 1.653481 18 O -0.704466 19 O -0.731416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013026 2 C 0.029550 3 C 0.025491 4 C -0.011587 5 C 0.013212 6 C 0.014536 11 C -0.137849 14 C -0.137926 17 S 1.653481 18 O -0.704466 19 O -0.731416 APT charges: 1 1 C -0.166249 2 C 0.029550 3 C 0.025491 4 C -0.164556 5 C -0.135652 6 C -0.134224 7 H 0.153223 8 H 0.152969 9 H 0.148864 10 H 0.148760 11 C -0.478721 12 H 0.173774 13 H 0.167099 14 C -0.477586 15 H 0.172918 16 H 0.166743 17 S 1.653481 18 O -0.704466 19 O -0.731416 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013026 2 C 0.029550 3 C 0.025491 4 C -0.011587 5 C 0.013212 6 C 0.014536 11 C -0.137849 14 C -0.137926 17 S 1.653481 18 O -0.704466 19 O -0.731416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7253 Y= 0.0051 Z= -1.7213 Tot= 3.2234 N-N= 3.369788998412D+02 E-N=-6.020773184521D+02 KE=-3.433316465530D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186877 -0.911834 2 O -1.108851 -1.097135 3 O -1.095135 -0.873537 4 O -1.021447 -1.019585 5 O -0.988305 -0.999925 6 O -0.898180 -0.907169 7 O -0.861970 -0.861144 8 O -0.782098 -0.778687 9 O -0.736646 -0.654205 10 O -0.735652 -0.693346 11 O -0.636129 -0.625734 12 O -0.610982 -0.564736 13 O -0.590919 -0.599131 14 O -0.564139 -0.470915 15 O -0.557114 -0.406196 16 O -0.546699 -0.390963 17 O -0.533265 -0.531744 18 O -0.530481 -0.453018 19 O -0.525810 -0.530071 20 O -0.519307 -0.486775 21 O -0.479610 -0.454954 22 O -0.464141 -0.443825 23 O -0.447832 -0.269868 24 O -0.446510 -0.429444 25 O -0.442687 -0.276310 26 O -0.415695 -0.359309 27 O -0.384708 -0.395111 28 O -0.335482 -0.336390 29 O -0.328767 -0.345521 30 V -0.061055 -0.267489 31 V -0.010772 -0.219823 32 V 0.011172 -0.274064 33 V 0.029570 -0.199521 34 V 0.061169 -0.089486 35 V 0.086874 -0.239135 36 V 0.099566 -0.049335 37 V 0.137953 -0.197509 38 V 0.140353 -0.206676 39 V 0.162568 -0.230368 40 V 0.168601 -0.207510 41 V 0.169473 -0.217622 42 V 0.170150 -0.183642 43 V 0.183281 -0.203064 44 V 0.198151 -0.237389 45 V 0.198670 -0.236217 46 V 0.202315 -0.241755 47 V 0.207578 -0.247792 48 V 0.211927 -0.269030 49 V 0.217057 -0.245135 50 V 0.218316 -0.232359 51 V 0.219311 -0.230372 52 V 0.223938 -0.208896 53 V 0.273189 -0.122126 54 V 0.276174 -0.101254 55 V 0.280061 -0.107315 56 V 0.292036 -0.065466 57 V 0.320700 -0.027706 Total kinetic energy from orbitals=-3.433316465530D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 135.796 0.320 98.427 13.780 -0.269 54.999 Calling FoFJK, ICntrl= 100147 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 0.000007710 0.000040170 0.000008906 2 6 0.000008256 0.000002174 -0.000008542 3 6 -0.000007594 -0.000013985 -0.000011710 4 6 0.000004503 -0.000039944 0.000007036 5 6 0.000005146 0.000018940 0.000002065 6 6 0.000005826 -0.000019832 0.000002565 7 1 0.000000949 -0.000015028 0.000003201 8 1 0.000000740 0.000015202 0.000003427 9 1 0.000004983 -0.000002345 -0.000002010 10 1 0.000005589 0.000002329 -0.000001825 11 6 -0.023263158 0.023985240 0.019892018 12 1 0.000006159 0.000012624 -0.000006213 13 1 0.000008024 0.000004952 -0.000003209 14 6 -0.023648349 -0.024761344 0.019592612 15 1 0.000006931 -0.000011710 -0.000008468 16 1 0.000006577 -0.000003308 -0.000000617 17 16 0.046849268 0.000785871 -0.039491915 18 8 -0.000000286 0.000007734 0.000020320 19 8 -0.000001274 -0.000007739 0.000002359 ------------------------------------------------------------------- Cartesian Forces: Max 0.046849268 RMS 0.010941220 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036810515 RMS 0.005103333 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07455 0.00613 0.00650 0.00780 0.01019 Eigenvalues --- 0.01028 0.01214 0.01574 0.01905 0.02200 Eigenvalues --- 0.02438 0.02632 0.02655 0.02898 0.03009 Eigenvalues --- 0.03441 0.03775 0.03987 0.04509 0.04867 Eigenvalues --- 0.05185 0.05323 0.05571 0.06518 0.09875 Eigenvalues --- 0.10953 0.11062 0.11070 0.13436 0.13562 Eigenvalues --- 0.15026 0.15384 0.16172 0.25682 0.25754 Eigenvalues --- 0.26186 0.26264 0.26610 0.27322 0.27692 Eigenvalues --- 0.28074 0.29048 0.35753 0.40432 0.46805 Eigenvalues --- 0.49454 0.50898 0.51590 0.52605 0.59055 Eigenvalues --- 0.68502 Eigenvectors required to have negative eigenvalues: R18 R15 D16 D23 D13 1 -0.58637 -0.57129 -0.20355 0.20195 -0.18920 D26 A31 R7 R5 A29 1 0.18797 0.14653 0.13368 0.13352 0.09995 RFO step: Lambda0=2.141982373D-02 Lambda=-1.14544678D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.06381109 RMS(Int)= 0.00639440 Iteration 2 RMS(Cart)= 0.00731785 RMS(Int)= 0.00149087 Iteration 3 RMS(Cart)= 0.00007287 RMS(Int)= 0.00148863 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00148863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70842 -0.00008 0.00000 0.04045 0.04028 2.74870 R2 2.59191 0.00013 0.00000 -0.02925 -0.02907 2.56284 R3 2.05875 -0.00001 0.00000 0.00062 0.00062 2.05937 R4 2.69755 -0.00434 0.00000 0.02319 0.02340 2.72095 R5 2.68576 -0.00201 0.00000 -0.06738 -0.06712 2.61864 R6 2.70743 -0.00009 0.00000 0.04019 0.04002 2.74746 R7 2.68899 -0.00205 0.00000 -0.06782 -0.06752 2.62147 R8 2.59217 0.00013 0.00000 -0.02921 -0.02903 2.56314 R9 2.05877 -0.00002 0.00000 0.00064 0.00064 2.05941 R10 2.69372 0.00022 0.00000 0.03616 0.03651 2.73023 R11 2.05810 0.00000 0.00000 0.00047 0.00047 2.05856 R12 2.05818 0.00001 0.00000 0.00044 0.00044 2.05862 R13 2.05131 0.00000 0.00000 -0.00148 -0.00148 2.04983 R14 2.04525 -0.00001 0.00000 0.00311 0.00311 2.04836 R15 4.27078 -0.03635 0.00000 0.11306 0.11272 4.38349 R16 2.04944 0.00001 0.00000 -0.00098 -0.00098 2.04846 R17 2.04380 0.00000 0.00000 0.00373 0.00373 2.04753 R18 4.32281 -0.03681 0.00000 0.11028 0.10994 4.43275 R19 2.69184 0.00002 0.00000 0.00167 0.00167 2.69350 R20 2.69558 0.00000 0.00000 0.00150 0.00150 2.69709 A1 2.11071 -0.00057 0.00000 0.00641 0.00598 2.11669 A2 2.06381 0.00028 0.00000 -0.01713 -0.01691 2.04690 A3 2.10847 0.00029 0.00000 0.01064 0.01085 2.11932 A4 2.07269 0.00079 0.00000 -0.00919 -0.00886 2.06383 A5 2.11258 0.00239 0.00000 -0.00121 0.00045 2.11303 A6 2.08841 -0.00329 0.00000 0.00671 0.00442 2.09283 A7 2.07373 0.00079 0.00000 -0.00921 -0.00891 2.06482 A8 2.08688 -0.00333 0.00000 0.00606 0.00381 2.09070 A9 2.11282 0.00241 0.00000 -0.00068 0.00094 2.11376 A10 2.11054 -0.00057 0.00000 0.00647 0.00604 2.11658 A11 2.06422 0.00028 0.00000 -0.01722 -0.01701 2.04721 A12 2.10824 0.00029 0.00000 0.01067 0.01088 2.11912 A13 2.09870 -0.00023 0.00000 0.00262 0.00272 2.10142 A14 2.11096 0.00012 0.00000 0.01209 0.01204 2.12300 A15 2.07351 0.00011 0.00000 -0.01471 -0.01476 2.05875 A16 2.09890 -0.00023 0.00000 0.00257 0.00267 2.10157 A17 2.11090 0.00012 0.00000 0.01212 0.01207 2.12297 A18 2.07337 0.00011 0.00000 -0.01469 -0.01474 2.05863 A19 2.10094 0.00095 0.00000 0.06093 0.05340 2.15433 A20 2.08230 -0.00103 0.00000 0.01710 0.01567 2.09797 A21 1.66101 0.00009 0.00000 -0.03261 -0.03197 1.62904 A22 1.96026 0.00011 0.00000 0.00612 0.00169 1.96196 A23 1.62181 -0.00133 0.00000 -0.12213 -0.11858 1.50323 A24 1.92952 0.00132 0.00000 0.00507 0.00519 1.93470 A25 2.10577 0.00093 0.00000 0.05976 0.05208 2.15785 A26 2.08582 -0.00104 0.00000 0.01570 0.01439 2.10021 A27 1.64963 0.00018 0.00000 -0.03216 -0.03150 1.61813 A28 1.96344 0.00013 0.00000 0.00428 0.00017 1.96361 A29 1.60744 -0.00133 0.00000 -0.12401 -0.12036 1.48708 A30 1.93427 0.00126 0.00000 0.00907 0.00913 1.94340 A31 1.34499 0.00707 0.00000 -0.04548 -0.04686 1.29813 A32 1.97354 -0.00074 0.00000 0.01149 0.01097 1.98451 A33 1.90331 -0.00242 0.00000 -0.02034 -0.01997 1.88334 A34 1.97530 -0.00072 0.00000 0.01316 0.01259 1.98789 A35 1.90278 -0.00242 0.00000 -0.01959 -0.01929 1.88350 A36 2.18552 0.00129 0.00000 0.02860 0.02852 2.21404 D1 0.03655 0.00036 0.00000 0.00489 0.00477 0.04132 D2 3.02991 -0.00085 0.00000 -0.02317 -0.02298 3.00693 D3 -3.12588 0.00036 0.00000 0.00078 0.00070 -3.12517 D4 -0.13251 -0.00085 0.00000 -0.02728 -0.02705 -0.15956 D5 -0.03608 -0.00035 0.00000 -0.00567 -0.00559 -0.04167 D6 3.11191 -0.00011 0.00000 -0.00650 -0.00649 3.10543 D7 3.12688 -0.00035 0.00000 -0.00113 -0.00102 3.12586 D8 -0.00831 -0.00012 0.00000 -0.00196 -0.00192 -0.01023 D9 -0.00138 0.00001 0.00000 0.00070 0.00069 -0.00069 D10 2.99217 -0.00068 0.00000 -0.02827 -0.02768 2.96448 D11 -2.99684 0.00072 0.00000 0.02902 0.02844 -2.96840 D12 -0.00329 0.00002 0.00000 0.00006 0.00007 -0.00323 D13 2.32362 -0.00021 0.00000 0.24481 0.24679 2.57041 D14 -0.25652 -0.00028 0.00000 0.08346 0.08298 -0.17354 D15 -2.29912 -0.00153 0.00000 0.08829 0.08805 -2.21107 D16 -0.96752 -0.00108 0.00000 0.21516 0.21746 -0.75006 D17 2.73553 -0.00115 0.00000 0.05381 0.05365 2.78918 D18 0.69292 -0.00240 0.00000 0.05864 0.05873 0.75165 D19 -0.03474 -0.00038 0.00000 -0.00581 -0.00570 -0.04044 D20 3.12713 -0.00037 0.00000 -0.00137 -0.00130 3.12582 D21 -3.02601 0.00084 0.00000 0.02302 0.02283 -3.00318 D22 0.13586 0.00084 0.00000 0.02746 0.02723 0.16309 D23 0.98384 0.00109 0.00000 -0.21183 -0.21421 0.76963 D24 -2.74276 0.00118 0.00000 -0.04971 -0.04947 -2.79224 D25 -0.69956 0.00244 0.00000 -0.05899 -0.05905 -0.75861 D26 -2.30920 0.00022 0.00000 -0.24218 -0.24424 -2.55344 D27 0.24738 0.00031 0.00000 -0.08006 -0.07950 0.16788 D28 2.29058 0.00158 0.00000 -0.08934 -0.08908 2.20151 D29 0.03625 0.00035 0.00000 0.00566 0.00557 0.04182 D30 -3.11196 0.00012 0.00000 0.00674 0.00673 -3.10523 D31 -3.12613 0.00035 0.00000 0.00078 0.00067 -3.12546 D32 0.00885 0.00011 0.00000 0.00186 0.00182 0.01067 D33 -0.00060 0.00000 0.00000 0.00024 0.00025 -0.00035 D34 3.13473 -0.00023 0.00000 0.00115 0.00121 3.13594 D35 -3.13571 0.00023 0.00000 -0.00091 -0.00096 -3.13667 D36 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D37 0.79325 0.00184 0.00000 0.04942 0.04893 0.84218 D38 -1.12559 -0.00005 0.00000 0.05292 0.05364 -1.07196 D39 2.64207 0.00166 0.00000 0.01801 0.01876 2.66084 D40 -1.31622 0.00105 0.00000 0.00815 0.00616 -1.31006 D41 3.04812 -0.00085 0.00000 0.01165 0.01087 3.05899 D42 0.53260 0.00087 0.00000 -0.02326 -0.02400 0.50860 D43 2.95701 0.00120 0.00000 0.05381 0.05212 3.00913 D44 1.03816 -0.00069 0.00000 0.05730 0.05684 1.09500 D45 -1.47736 0.00102 0.00000 0.02240 0.02196 -1.45539 D46 -0.79362 -0.00182 0.00000 -0.04939 -0.04890 -0.84252 D47 1.12314 0.00007 0.00000 -0.05496 -0.05573 1.06741 D48 -2.64308 -0.00165 0.00000 -0.01712 -0.01790 -2.66098 D49 1.31777 -0.00102 0.00000 -0.00626 -0.00413 1.31364 D50 -3.04865 0.00087 0.00000 -0.01183 -0.01097 -3.05961 D51 -0.53168 -0.00085 0.00000 0.02601 0.02687 -0.50482 D52 -2.95720 -0.00119 0.00000 -0.05380 -0.05214 -3.00934 D53 -1.04044 0.00070 0.00000 -0.05937 -0.05897 -1.09941 D54 1.47652 -0.00102 0.00000 -0.02153 -0.02114 1.45539 Item Value Threshold Converged? Maximum Force 0.036811 0.000450 NO RMS Force 0.005103 0.000300 NO Maximum Displacement 0.242322 0.001800 NO RMS Displacement 0.069180 0.001200 NO Predicted change in Energy= 5.618835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.439104 -0.784471 0.000962 2 6 0 -4.597415 -1.462255 -0.559963 3 6 0 -4.604857 -2.902051 -0.572039 4 6 0 -3.454421 -3.602020 -0.024005 5 6 0 -2.376581 -2.925488 0.445325 6 6 0 -2.368925 -1.480790 0.458269 7 1 0 -3.456936 0.305043 0.016464 8 1 0 -3.483903 -4.691409 -0.027650 9 1 0 -1.497766 -3.444296 0.826367 10 1 0 -1.484763 -0.978345 0.848838 11 6 0 -5.768368 -3.582483 -0.900119 12 1 0 -6.409236 -3.304907 -1.730100 13 1 0 -5.894254 -4.619124 -0.609496 14 6 0 -5.750084 -0.762605 -0.879463 15 1 0 -6.402803 -1.025298 -1.704086 16 1 0 -5.867460 0.269114 -0.570003 17 16 0 -7.105090 -2.194765 0.391458 18 8 0 -6.780594 -2.216000 1.779207 19 8 0 -8.412003 -2.186327 -0.182051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454548 0.000000 3 C 2.484241 1.439867 0.000000 4 C 2.817701 2.484408 1.453892 0.000000 5 C 2.431124 2.843195 2.449652 1.356357 0.000000 6 C 1.356198 2.450165 2.842694 2.431153 1.444776 7 H 1.089771 2.180894 3.456807 3.907273 3.433281 8 H 3.907299 3.456979 2.180527 1.089794 2.137369 9 H 3.394813 3.931695 3.450158 2.139278 1.089345 10 H 2.139143 3.450724 3.931225 3.394861 2.179341 11 C 3.750505 2.445855 1.387221 2.474330 3.707571 12 H 4.262728 2.836773 2.181554 3.424904 4.597688 13 H 4.594016 3.413220 2.147623 2.707413 4.044141 14 C 2.473106 1.385725 2.446075 3.750220 4.220621 15 H 3.427637 2.181599 2.834844 4.260883 4.943799 16 H 2.707943 2.147266 3.413277 4.594187 4.839691 17 S 3.947260 2.780324 2.771234 3.934508 4.784940 18 O 4.046849 3.287266 3.276103 4.029398 4.655958 19 O 5.169953 3.901048 3.893418 5.158176 6.112796 6 7 8 9 10 6 C 0.000000 7 H 2.137326 0.000000 8 H 3.433273 4.996719 0.000000 9 H 2.179396 4.307184 2.495872 0.000000 10 H 1.089375 2.495877 4.307161 2.466087 0.000000 11 C 4.221202 4.614726 2.685089 4.608460 5.309394 12 H 4.943730 4.979789 3.657635 5.538727 6.026130 13 H 4.839133 5.529897 2.480638 4.771901 5.901324 14 C 3.706420 2.683483 4.614830 5.308816 4.607226 15 H 4.599502 3.661725 4.977026 6.026121 5.541367 16 H 4.044658 2.481101 5.530125 5.901991 4.772557 17 S 4.790144 4.438320 4.418357 5.761298 5.768617 18 O 4.663500 4.528755 4.501172 5.506804 5.517536 19 O 6.117726 5.549686 5.530410 7.099723 7.106941 11 12 13 14 15 11 C 0.000000 12 H 1.084724 0.000000 13 H 1.083944 1.802255 0.000000 14 C 2.820012 2.760682 3.868644 0.000000 15 H 2.754644 2.279767 3.791087 1.083999 0.000000 16 H 3.866988 3.796442 4.888472 1.083507 1.802287 17 S 2.319645 2.493518 2.888866 2.345712 2.500433 18 O 3.173431 3.693082 3.502357 3.200443 3.700518 19 O 3.074683 2.767445 3.527076 3.098255 2.775152 16 17 18 19 16 H 0.000000 17 S 2.920075 0.000000 18 O 3.539548 1.425341 0.000000 19 O 3.557302 1.427237 2.551256 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 1.832719 1.406546 -0.031516 2 6 0 0.676900 0.730348 -0.599453 3 6 0 0.669207 -0.709415 -0.614961 4 6 0 1.816917 -1.410933 -0.063204 5 6 0 2.892693 -0.735752 0.412759 6 6 0 2.900597 0.708910 0.429148 7 1 0 1.815047 2.496024 -0.013527 8 1 0 1.787220 -2.500303 -0.069558 9 1 0 3.769606 -1.255654 0.796683 10 1 0 3.783030 1.210233 0.825035 11 6 0 -0.492901 -1.388809 -0.950087 12 1 0 -1.129819 -1.109132 -1.782399 13 1 0 -0.620367 -2.426104 -0.662503 14 6 0 -0.474111 1.431008 -0.922690 15 1 0 -1.123020 1.170408 -1.750976 16 1 0 -0.592714 2.462021 -0.611349 17 16 0 -1.835355 -0.003842 0.338494 18 8 0 -1.517361 -0.028424 1.727692 19 8 0 -3.139568 0.006242 -0.241102 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0597299 0.6893379 0.6404943 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 337.3957898222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001231 -0.003510 0.000014 Ang= -0.43 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) = 0.363396925070E-02 A.U. after 18 cycles NFock= 17 Conv=0.54D-08 -V/T= 1.0001 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 -0.002579717 0.000898161 -0.001129011 2 6 0.002475485 0.005248386 0.000353889 3 6 0.002221931 -0.005275770 0.000214364 4 6 -0.002543463 -0.000871575 -0.001089664 5 6 0.001720468 0.002162329 0.000789363 6 6 0.001720142 -0.002207327 0.000771692 7 1 0.000064083 0.000002841 -0.000011818 8 1 0.000063478 -0.000002838 -0.000007761 9 1 -0.000069328 -0.000037919 0.000116162 10 1 -0.000069401 0.000035808 0.000116582 11 6 -0.007659787 0.004963919 0.007417168 12 1 -0.000081336 0.000220893 -0.000419932 13 1 -0.000024867 -0.000569220 -0.001194079 14 6 -0.008133579 -0.005460228 0.007617247 15 1 -0.000072959 -0.000152061 -0.000451753 16 1 -0.000015551 0.000581859 -0.001217510 17 16 0.012250659 0.000460485 -0.011296895 18 8 0.000361274 0.000005636 -0.000497826 19 8 0.000372469 -0.000003379 -0.000080219 ------------------------------------------------------------------- Cartesian Forces: Max 0.012250659 RMS 0.003441975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009905352 RMS 0.001539060 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07768 0.00611 0.00714 0.00780 0.01028 Eigenvalues --- 0.01036 0.01214 0.01680 0.01905 0.02199 Eigenvalues --- 0.02431 0.02608 0.02647 0.02897 0.03010 Eigenvalues --- 0.03440 0.03792 0.03981 0.04504 0.04853 Eigenvalues --- 0.05196 0.05299 0.05599 0.06466 0.09900 Eigenvalues --- 0.10953 0.11062 0.11071 0.13401 0.13490 Eigenvalues --- 0.15025 0.15378 0.16162 0.25681 0.25753 Eigenvalues --- 0.26193 0.26264 0.26614 0.27321 0.27694 Eigenvalues --- 0.28074 0.29106 0.35727 0.40412 0.46807 Eigenvalues --- 0.49453 0.50879 0.51590 0.52610 0.59053 Eigenvalues --- 0.68506 Eigenvectors required to have negative eigenvalues: R18 R15 D16 D23 D13 1 0.58423 0.57198 0.21122 -0.21054 0.19409 D26 A31 R7 R5 A29 1 -0.19375 -0.13949 -0.13352 -0.13292 -0.09563 RFO step: Lambda0=2.098559088D-03 Lambda=-1.82494399D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04875435 RMS(Int)= 0.00126901 Iteration 2 RMS(Cart)= 0.00140613 RMS(Int)= 0.00027944 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00027943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74870 -0.00108 0.00000 0.00309 0.00304 2.75174 R2 2.56284 0.00240 0.00000 -0.00015 -0.00012 2.56273 R3 2.05937 0.00000 0.00000 0.00011 0.00011 2.05948 R4 2.72095 0.00423 0.00000 0.03220 0.03215 2.75310 R5 2.61864 0.00115 0.00000 -0.01847 -0.01847 2.60017 R6 2.74746 -0.00103 0.00000 0.00415 0.00412 2.75157 R7 2.62147 0.00100 0.00000 -0.02193 -0.02190 2.59957 R8 2.56314 0.00237 0.00000 -0.00044 -0.00039 2.56275 R9 2.05941 0.00000 0.00000 0.00008 0.00008 2.05950 R10 2.73023 -0.00062 0.00000 0.00406 0.00414 2.73438 R11 2.05856 0.00000 0.00000 0.00027 0.00027 2.05883 R12 2.05862 0.00000 0.00000 0.00017 0.00017 2.05879 R13 2.04983 0.00043 0.00000 0.00243 0.00243 2.05226 R14 2.04836 0.00023 0.00000 0.00003 0.00003 2.04838 R15 4.38349 -0.00946 0.00000 0.05965 0.05954 4.44303 R16 2.04846 0.00042 0.00000 0.00418 0.00418 2.05264 R17 2.04753 0.00021 0.00000 0.00148 0.00148 2.04902 R18 4.43275 -0.00991 0.00000 0.01254 0.01261 4.44536 R19 2.69350 -0.00040 0.00000 -0.00093 -0.00093 2.69257 R20 2.69709 -0.00031 0.00000 -0.00101 -0.00101 2.69608 A1 2.11669 -0.00030 0.00000 0.00169 0.00157 2.11826 A2 2.04690 0.00020 0.00000 -0.00125 -0.00120 2.04571 A3 2.11932 0.00010 0.00000 -0.00034 -0.00028 2.11904 A4 2.06383 -0.00001 0.00000 -0.00361 -0.00352 2.06032 A5 2.11303 0.00088 0.00000 0.00689 0.00726 2.12029 A6 2.09283 -0.00094 0.00000 -0.00596 -0.00656 2.08627 A7 2.06482 -0.00001 0.00000 -0.00469 -0.00465 2.06017 A8 2.09070 -0.00093 0.00000 -0.00454 -0.00514 2.08556 A9 2.11376 0.00087 0.00000 0.00670 0.00715 2.12091 A10 2.11658 -0.00031 0.00000 0.00183 0.00174 2.11832 A11 2.04721 0.00021 0.00000 -0.00165 -0.00161 2.04561 A12 2.11912 0.00010 0.00000 -0.00010 -0.00005 2.11907 A13 2.10142 0.00031 0.00000 0.00279 0.00281 2.10423 A14 2.12300 -0.00020 0.00000 -0.00076 -0.00077 2.12223 A15 2.05875 -0.00012 0.00000 -0.00203 -0.00204 2.05671 A16 2.10157 0.00031 0.00000 0.00255 0.00255 2.10413 A17 2.12297 -0.00020 0.00000 -0.00068 -0.00069 2.12228 A18 2.05863 -0.00011 0.00000 -0.00187 -0.00187 2.05675 A19 2.15433 0.00018 0.00000 0.01043 0.00875 2.16308 A20 2.09797 -0.00008 0.00000 0.01637 0.01646 2.11443 A21 1.62904 -0.00079 0.00000 -0.02780 -0.02801 1.60103 A22 1.96196 -0.00021 0.00000 -0.00910 -0.00880 1.95316 A23 1.50323 -0.00024 0.00000 -0.04746 -0.04702 1.45621 A24 1.93470 0.00144 0.00000 0.03175 0.03205 1.96675 A25 2.15785 0.00017 0.00000 0.00797 0.00710 2.16496 A26 2.10021 -0.00009 0.00000 0.01326 0.01344 2.11365 A27 1.61813 -0.00070 0.00000 -0.01743 -0.01788 1.60025 A28 1.96361 -0.00022 0.00000 -0.01218 -0.01189 1.95172 A29 1.48708 -0.00019 0.00000 -0.03496 -0.03444 1.45264 A30 1.94340 0.00137 0.00000 0.02919 0.02929 1.97269 A31 1.29813 0.00363 0.00000 -0.01570 -0.01628 1.28185 A32 1.98451 -0.00053 0.00000 -0.00020 -0.00023 1.98427 A33 1.88334 -0.00127 0.00000 -0.00856 -0.00844 1.87490 A34 1.98789 -0.00051 0.00000 -0.00084 -0.00087 1.98702 A35 1.88350 -0.00128 0.00000 -0.00824 -0.00812 1.87537 A36 2.21404 0.00096 0.00000 0.01756 0.01750 2.23154 D1 0.04132 0.00000 0.00000 -0.00944 -0.00943 0.03189 D2 3.00693 -0.00055 0.00000 -0.02733 -0.02748 2.97945 D3 -3.12517 0.00014 0.00000 -0.00472 -0.00468 -3.12985 D4 -0.15956 -0.00041 0.00000 -0.02261 -0.02273 -0.18229 D5 -0.04167 -0.00002 0.00000 0.00801 0.00800 -0.03367 D6 3.10543 0.00013 0.00000 0.00977 0.00979 3.11521 D7 3.12586 -0.00017 0.00000 0.00311 0.00306 3.12892 D8 -0.01023 -0.00002 0.00000 0.00487 0.00485 -0.00538 D9 -0.00069 0.00002 0.00000 0.00213 0.00218 0.00150 D10 2.96448 -0.00032 0.00000 -0.01303 -0.01283 2.95166 D11 -2.96840 0.00037 0.00000 0.01846 0.01843 -2.94996 D12 -0.00323 0.00003 0.00000 0.00331 0.00342 0.00019 D13 2.57041 0.00006 0.00000 0.10874 0.10893 2.67934 D14 -0.17354 0.00052 0.00000 0.08329 0.08330 -0.09024 D15 -2.21107 -0.00064 0.00000 0.05520 0.05529 -2.15578 D16 -0.75006 -0.00040 0.00000 0.09082 0.09095 -0.65911 D17 2.78918 0.00006 0.00000 0.06537 0.06532 2.85450 D18 0.75165 -0.00109 0.00000 0.03728 0.03731 0.78896 D19 -0.04044 -0.00003 0.00000 0.00652 0.00644 -0.03401 D20 3.12582 -0.00015 0.00000 0.00265 0.00259 3.12841 D21 -3.00318 0.00051 0.00000 0.02309 0.02309 -2.98008 D22 0.16309 0.00039 0.00000 0.01921 0.01925 0.18234 D23 0.76963 0.00037 0.00000 -0.10628 -0.10638 0.66325 D24 -2.79224 -0.00001 0.00000 -0.05676 -0.05663 -2.84887 D25 -0.75861 0.00117 0.00000 -0.03140 -0.03115 -0.78976 D26 -2.55344 -0.00008 0.00000 -0.12308 -0.12320 -2.67664 D27 0.16788 -0.00046 0.00000 -0.07356 -0.07345 0.09443 D28 2.20151 0.00071 0.00000 -0.04820 -0.04797 2.15354 D29 0.04182 0.00002 0.00000 -0.00797 -0.00795 0.03387 D30 -3.10523 -0.00012 0.00000 -0.00944 -0.00942 -3.11465 D31 -3.12546 0.00015 0.00000 -0.00395 -0.00397 -3.12943 D32 0.01067 0.00001 0.00000 -0.00542 -0.00543 0.00524 D33 -0.00035 0.00001 0.00000 0.00072 0.00075 0.00040 D34 3.13594 -0.00013 0.00000 -0.00097 -0.00097 3.13497 D35 -3.13667 0.00014 0.00000 0.00214 0.00216 -3.13452 D36 -0.00039 0.00000 0.00000 0.00044 0.00044 0.00005 D37 0.84218 0.00081 0.00000 0.03786 0.03806 0.88024 D38 -1.07196 -0.00003 0.00000 0.04451 0.04490 -1.02705 D39 2.66084 0.00066 0.00000 0.02669 0.02702 2.68785 D40 -1.31006 0.00060 0.00000 0.02742 0.02667 -1.28340 D41 3.05899 -0.00024 0.00000 0.03406 0.03351 3.09250 D42 0.50860 0.00045 0.00000 0.01624 0.01562 0.52422 D43 3.00913 0.00080 0.00000 0.05273 0.05271 3.06184 D44 1.09500 -0.00005 0.00000 0.05938 0.05955 1.15455 D45 -1.45539 0.00064 0.00000 0.04156 0.04166 -1.41373 D46 -0.84252 -0.00079 0.00000 -0.03727 -0.03724 -0.87976 D47 1.06741 0.00004 0.00000 -0.04320 -0.04336 1.02405 D48 -2.66098 -0.00065 0.00000 -0.02568 -0.02578 -2.68675 D49 1.31364 -0.00057 0.00000 -0.02811 -0.02763 1.28601 D50 -3.05961 0.00026 0.00000 -0.03403 -0.03375 -3.09336 D51 -0.50482 -0.00043 0.00000 -0.01651 -0.01617 -0.52098 D52 -3.00934 -0.00078 0.00000 -0.05275 -0.05268 -3.06202 D53 -1.09941 0.00005 0.00000 -0.05867 -0.05880 -1.15821 D54 1.45539 -0.00064 0.00000 -0.04115 -0.04122 1.41417 Item Value Threshold Converged? Maximum Force 0.009905 0.000450 NO RMS Force 0.001539 0.000300 NO Maximum Displacement 0.226011 0.001800 NO RMS Displacement 0.048998 0.001200 NO Predicted change in Energy= 7.868788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.450386 -0.781731 -0.001536 2 6 0 -4.598816 -1.456309 -0.590140 3 6 0 -4.604076 -2.913101 -0.605003 4 6 0 -3.461443 -3.607605 -0.028641 5 6 0 -2.401181 -2.926962 0.473071 6 6 0 -2.395391 -1.480069 0.486742 7 1 0 -3.465772 0.307898 0.012535 8 1 0 -3.485280 -4.697162 -0.035561 9 1 0 -1.533530 -3.443139 0.882609 10 1 0 -1.523683 -0.978652 0.905833 11 6 0 -5.757320 -3.582801 -0.942490 12 1 0 -6.446128 -3.252909 -1.714585 13 1 0 -5.883775 -4.633937 -0.709921 14 6 0 -5.747038 -0.770557 -0.913519 15 1 0 -6.441725 -1.079479 -1.689296 16 1 0 -5.862325 0.278195 -0.663478 17 16 0 -7.055450 -2.186977 0.433897 18 8 0 -6.660994 -2.205772 1.802927 19 8 0 -8.380251 -2.177409 -0.095529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456160 0.000000 3 C 2.497581 1.456878 0.000000 4 C 2.826026 2.497394 1.456069 0.000000 5 C 2.434769 2.850059 2.452586 1.356151 0.000000 6 C 1.356136 2.452615 2.850223 2.434850 1.446969 7 H 1.089828 2.181612 3.471588 3.915722 3.436534 8 H 3.915734 3.471404 2.181476 1.089839 2.137190 9 H 3.396931 3.938586 3.452851 2.138756 1.089485 10 H 2.138757 3.452903 3.938723 3.396992 2.180184 11 C 3.748777 2.447090 1.375633 2.471191 3.701027 12 H 4.244494 2.811532 2.177108 3.446239 4.610171 13 H 4.611148 3.429692 2.147071 2.717571 4.054836 14 C 2.471123 1.375952 2.447865 3.749106 4.215148 15 H 3.447506 2.178637 2.813329 4.246326 4.941156 16 H 2.716442 2.147170 3.430887 4.611583 4.852246 17 S 3.893687 2.759996 2.759675 3.892173 4.712890 18 O 3.948668 3.246697 3.244897 3.944224 4.520469 19 O 5.124483 3.881222 3.880762 5.122949 6.052637 6 7 8 9 10 6 C 0.000000 7 H 2.137151 0.000000 8 H 3.436617 5.005328 0.000000 9 H 2.180174 4.308232 2.494983 0.000000 10 H 1.089465 2.494975 4.308295 2.464616 0.000000 11 C 4.215062 4.615279 2.688212 4.603356 5.302978 12 H 4.939359 4.954272 3.697514 5.560146 6.022401 13 H 4.852598 5.548911 2.492296 4.783178 5.914574 14 C 3.701037 2.687901 4.615689 5.303058 4.603268 15 H 4.611771 3.698289 4.956111 6.024282 5.561655 16 H 4.053903 2.490249 5.549666 5.914151 4.781863 17 S 4.713667 4.391780 4.389480 5.680747 5.681833 18 O 4.522649 4.442239 4.435338 5.354340 5.357478 19 O 6.053418 5.508224 5.505769 7.031104 7.032232 11 12 13 14 15 11 C 0.000000 12 H 1.086010 0.000000 13 H 1.083958 1.798006 0.000000 14 C 2.812413 2.700464 3.871157 0.000000 15 H 2.700510 2.173582 3.728895 1.086211 0.000000 16 H 3.872488 3.730194 4.912398 1.084293 1.797578 17 S 2.351151 2.474562 2.944275 2.352385 2.472076 18 O 3.201585 3.676350 3.579729 3.205345 3.675899 19 O 3.093904 2.742056 3.555896 3.095505 2.739239 16 17 18 19 16 H 0.000000 17 S 2.950398 0.000000 18 O 3.590421 1.424848 0.000000 19 O 3.562656 1.426703 2.561402 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 1.799682 1.412833 -0.054810 2 6 0 0.657418 0.730342 -0.646284 3 6 0 0.656700 -0.726530 -0.650317 4 6 0 1.797422 -1.413186 -0.060915 5 6 0 2.852104 -0.725549 0.443016 6 6 0 2.853391 0.721417 0.445936 7 1 0 1.780879 2.502483 -0.048974 8 1 0 1.776953 -2.502832 -0.059874 9 1 0 3.718465 -1.235975 0.862374 10 1 0 3.720643 1.228636 0.867285 11 6 0 -0.492133 -1.402291 -0.990756 12 1 0 -1.176578 -1.080285 -1.770028 13 1 0 -0.616994 -2.452055 -0.751233 14 6 0 -0.490620 1.410109 -0.982689 15 1 0 -1.178971 1.093276 -1.760920 16 1 0 -0.610831 2.460330 -0.741280 17 16 0 -1.804015 -0.000297 0.366185 18 8 0 -1.418998 -0.007689 1.738008 19 8 0 -3.125139 0.001228 -0.172433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0144891 0.7026062 0.6561472 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 337.9489307259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.005390 -0.004172 -0.001108 Ang= 0.79 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) = 0.395458922617E-02 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0001 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 0.000396599 -0.000198920 -0.000615829 2 6 0.001479028 -0.000401868 0.000927838 3 6 0.001760249 0.000693112 0.001275053 4 6 0.000448179 0.000172196 -0.000635571 5 6 -0.000363164 0.000077810 -0.000118789 6 6 -0.000392219 -0.000088886 -0.000099566 7 1 0.000005012 -0.000019720 -0.000009660 8 1 0.000002964 0.000018572 0.000009992 9 1 -0.000056140 -0.000000238 0.000062550 10 1 -0.000045777 0.000001623 0.000055588 11 6 -0.003172609 -0.000080019 0.001425597 12 1 0.000191568 -0.000399915 -0.000597017 13 1 0.000098905 -0.000140997 -0.000245560 14 6 -0.002806255 0.000032945 0.001357886 15 1 0.000400028 0.000402985 -0.000561233 16 1 0.000020652 -0.000072861 -0.000101708 17 16 0.001525545 -0.000064233 -0.001769549 18 8 0.000202472 0.000040999 -0.000271179 19 8 0.000304963 0.000027416 -0.000088842 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172609 RMS 0.000824656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002109361 RMS 0.000386319 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07102 0.00612 0.00691 0.00781 0.01023 Eigenvalues --- 0.01027 0.01214 0.01723 0.01904 0.02199 Eigenvalues --- 0.02419 0.02571 0.02643 0.02895 0.03013 Eigenvalues --- 0.03439 0.03796 0.03972 0.04499 0.04841 Eigenvalues --- 0.05190 0.05284 0.05590 0.06419 0.09901 Eigenvalues --- 0.10953 0.11062 0.11071 0.13362 0.13461 Eigenvalues --- 0.15023 0.15375 0.16148 0.25680 0.25753 Eigenvalues --- 0.26194 0.26263 0.26625 0.27320 0.27693 Eigenvalues --- 0.28074 0.29102 0.35741 0.40391 0.46817 Eigenvalues --- 0.49453 0.50859 0.51593 0.52747 0.59052 Eigenvalues --- 0.68507 Eigenvectors required to have negative eigenvalues: R18 R15 D16 D23 D13 1 0.59854 0.57370 0.20547 -0.20271 0.18155 D26 A31 R5 R7 A29 1 -0.17889 -0.13492 -0.12880 -0.12738 -0.09130 RFO step: Lambda0=1.147634796D-04 Lambda=-4.58308112D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00475917 RMS(Int)= 0.00001658 Iteration 2 RMS(Cart)= 0.00001868 RMS(Int)= 0.00000749 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75174 -0.00033 0.00000 0.00279 0.00279 2.75454 R2 2.56273 -0.00041 0.00000 -0.00291 -0.00291 2.55981 R3 2.05948 -0.00002 0.00000 0.00011 0.00011 2.05959 R4 2.75310 0.00026 0.00000 0.00268 0.00269 2.75579 R5 2.60017 0.00167 0.00000 -0.00248 -0.00247 2.59770 R6 2.75157 -0.00028 0.00000 0.00257 0.00257 2.75414 R7 2.59957 0.00211 0.00000 -0.00073 -0.00072 2.59885 R8 2.56275 -0.00043 0.00000 -0.00286 -0.00286 2.55989 R9 2.05950 -0.00002 0.00000 0.00010 0.00010 2.05959 R10 2.73438 -0.00021 0.00000 0.00242 0.00242 2.73680 R11 2.05883 -0.00002 0.00000 0.00007 0.00007 2.05890 R12 2.05879 -0.00001 0.00000 0.00013 0.00013 2.05892 R13 2.05226 0.00018 0.00000 0.00001 0.00001 2.05227 R14 2.04838 0.00007 0.00000 0.00019 0.00019 2.04857 R15 4.44303 -0.00145 0.00000 0.01613 0.01612 4.45915 R16 2.05264 0.00003 0.00000 -0.00100 -0.00100 2.05164 R17 2.04902 -0.00010 0.00000 -0.00075 -0.00075 2.04827 R18 4.44536 -0.00138 0.00000 0.03101 0.03100 4.47637 R19 2.69257 -0.00021 0.00000 -0.00078 -0.00078 2.69179 R20 2.69608 -0.00025 0.00000 -0.00106 -0.00106 2.69501 A1 2.11826 -0.00004 0.00000 0.00069 0.00069 2.11895 A2 2.04571 0.00002 0.00000 -0.00144 -0.00144 2.04427 A3 2.11904 0.00002 0.00000 0.00079 0.00079 2.11983 A4 2.06032 -0.00006 0.00000 -0.00112 -0.00113 2.05918 A5 2.12029 0.00008 0.00000 -0.00221 -0.00222 2.11807 A6 2.08627 -0.00001 0.00000 0.00451 0.00451 2.09077 A7 2.06017 -0.00001 0.00000 -0.00051 -0.00052 2.05965 A8 2.08556 -0.00003 0.00000 0.00450 0.00449 2.09006 A9 2.12091 0.00005 0.00000 -0.00267 -0.00268 2.11823 A10 2.11832 -0.00006 0.00000 0.00054 0.00053 2.11885 A11 2.04561 0.00004 0.00000 -0.00119 -0.00119 2.04442 A12 2.11907 0.00003 0.00000 0.00071 0.00071 2.11978 A13 2.10423 0.00008 0.00000 0.00031 0.00030 2.10453 A14 2.12223 -0.00005 0.00000 0.00084 0.00084 2.12307 A15 2.05671 -0.00003 0.00000 -0.00114 -0.00114 2.05557 A16 2.10413 0.00011 0.00000 0.00048 0.00047 2.10460 A17 2.12228 -0.00006 0.00000 0.00077 0.00077 2.12305 A18 2.05675 -0.00004 0.00000 -0.00124 -0.00123 2.05552 A19 2.16308 -0.00001 0.00000 0.00273 0.00272 2.16580 A20 2.11443 0.00002 0.00000 0.00023 0.00023 2.11466 A21 1.60103 -0.00039 0.00000 -0.00239 -0.00238 1.59865 A22 1.95316 -0.00015 0.00000 -0.00210 -0.00209 1.95106 A23 1.45621 0.00028 0.00000 -0.00390 -0.00389 1.45232 A24 1.96675 0.00055 0.00000 0.00455 0.00454 1.97129 A25 2.16496 -0.00002 0.00000 0.00224 0.00220 2.16715 A26 2.11365 0.00000 0.00000 0.00141 0.00141 2.11505 A27 1.60025 -0.00031 0.00000 -0.00496 -0.00495 1.59530 A28 1.95172 -0.00010 0.00000 -0.00026 -0.00027 1.95145 A29 1.45264 0.00030 0.00000 -0.00611 -0.00609 1.44655 A30 1.97269 0.00040 0.00000 0.00195 0.00194 1.97463 A31 1.28185 0.00104 0.00000 -0.00188 -0.00189 1.27996 A32 1.98427 -0.00029 0.00000 -0.00269 -0.00270 1.98157 A33 1.87490 -0.00028 0.00000 -0.00195 -0.00195 1.87295 A34 1.98702 -0.00038 0.00000 -0.00384 -0.00385 1.98318 A35 1.87537 -0.00024 0.00000 -0.00191 -0.00191 1.87346 A36 2.23154 0.00039 0.00000 0.00748 0.00749 2.23902 D1 0.03189 -0.00010 0.00000 -0.00585 -0.00584 0.02605 D2 2.97945 -0.00007 0.00000 0.00156 0.00155 2.98100 D3 -3.12985 0.00000 0.00000 -0.00362 -0.00362 -3.13347 D4 -0.18229 0.00002 0.00000 0.00378 0.00377 -0.17852 D5 -0.03367 0.00012 0.00000 0.00671 0.00671 -0.02696 D6 3.11521 0.00011 0.00000 0.00499 0.00499 3.12020 D7 3.12892 0.00002 0.00000 0.00442 0.00441 3.13333 D8 -0.00538 0.00001 0.00000 0.00269 0.00269 -0.00269 D9 0.00150 -0.00003 0.00000 -0.00110 -0.00110 0.00040 D10 2.95166 0.00003 0.00000 0.00615 0.00617 2.95783 D11 -2.94996 -0.00006 0.00000 -0.00760 -0.00762 -2.95758 D12 0.00019 0.00000 0.00000 -0.00035 -0.00034 -0.00015 D13 2.67934 -0.00055 0.00000 0.00401 0.00401 2.68335 D14 -0.09024 -0.00012 0.00000 -0.00745 -0.00745 -0.09769 D15 -2.15578 -0.00040 0.00000 -0.00685 -0.00685 -2.16263 D16 -0.65911 -0.00053 0.00000 0.01090 0.01091 -0.64820 D17 2.85450 -0.00011 0.00000 -0.00056 -0.00055 2.85394 D18 0.78896 -0.00038 0.00000 0.00003 0.00005 0.78901 D19 -0.03401 0.00014 0.00000 0.00739 0.00738 -0.02662 D20 3.12841 0.00002 0.00000 0.00436 0.00436 3.13277 D21 -2.98008 0.00008 0.00000 -0.00085 -0.00085 -2.98093 D22 0.18234 -0.00003 0.00000 -0.00388 -0.00387 0.17846 D23 0.66325 0.00045 0.00000 -0.00949 -0.00950 0.65375 D24 -2.84887 -0.00003 0.00000 -0.00700 -0.00701 -2.85588 D25 -0.78976 0.00037 0.00000 -0.00305 -0.00305 -0.79281 D26 -2.67664 0.00050 0.00000 -0.00170 -0.00170 -2.67834 D27 0.09443 0.00002 0.00000 0.00079 0.00079 0.09522 D28 2.15354 0.00042 0.00000 0.00475 0.00475 2.15829 D29 0.03387 -0.00012 0.00000 -0.00682 -0.00681 0.02706 D30 -3.11465 -0.00013 0.00000 -0.00551 -0.00551 -3.12015 D31 -3.12943 0.00001 0.00000 -0.00368 -0.00368 -3.13310 D32 0.00524 -0.00001 0.00000 -0.00237 -0.00237 0.00287 D33 0.00040 -0.00001 0.00000 -0.00033 -0.00033 0.00008 D34 3.13497 0.00000 0.00000 0.00134 0.00134 3.13631 D35 -3.13452 0.00000 0.00000 -0.00160 -0.00159 -3.13611 D36 0.00005 0.00001 0.00000 0.00007 0.00007 0.00012 D37 0.88024 -0.00001 0.00000 -0.00229 -0.00230 0.87794 D38 -1.02705 -0.00002 0.00000 0.00219 0.00218 -1.02487 D39 2.68785 0.00006 0.00000 -0.00437 -0.00437 2.68349 D40 -1.28340 -0.00004 0.00000 -0.00549 -0.00550 -1.28890 D41 3.09250 -0.00005 0.00000 -0.00101 -0.00102 3.09148 D42 0.52422 0.00003 0.00000 -0.00756 -0.00757 0.51665 D43 3.06184 -0.00002 0.00000 -0.00181 -0.00181 3.06003 D44 1.15455 -0.00002 0.00000 0.00267 0.00267 1.15722 D45 -1.41373 0.00006 0.00000 -0.00388 -0.00388 -1.41761 D46 -0.87976 -0.00008 0.00000 0.00188 0.00187 -0.87789 D47 1.02405 0.00004 0.00000 -0.00116 -0.00116 1.02289 D48 -2.68675 -0.00010 0.00000 0.00401 0.00400 -2.68276 D49 1.28601 -0.00008 0.00000 0.00502 0.00503 1.29105 D50 -3.09336 0.00004 0.00000 0.00198 0.00200 -3.09136 D51 -0.52098 -0.00009 0.00000 0.00715 0.00716 -0.51382 D52 -3.06202 -0.00006 0.00000 0.00230 0.00230 -3.05971 D53 -1.15821 0.00007 0.00000 -0.00074 -0.00073 -1.15894 D54 1.41417 -0.00007 0.00000 0.00443 0.00443 1.41860 Item Value Threshold Converged? Maximum Force 0.002109 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.014200 0.001800 NO RMS Displacement 0.004758 0.001200 NO Predicted change in Energy= 3.453353D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.447941 -0.780895 -0.003771 2 6 0 -4.600411 -1.454528 -0.589208 3 6 0 -4.606583 -2.912752 -0.602791 4 6 0 -3.460583 -3.607404 -0.029872 5 6 0 -2.402771 -2.927545 0.473977 6 6 0 -2.396314 -1.479371 0.487289 7 1 0 -3.461379 0.308863 0.006105 8 1 0 -3.483852 -4.697000 -0.039847 9 1 0 -1.535437 -3.442947 0.885256 10 1 0 -1.524368 -0.979416 0.907810 11 6 0 -5.755973 -3.587211 -0.942380 12 1 0 -6.449615 -3.259338 -1.711009 13 1 0 -5.876934 -4.639962 -0.713776 14 6 0 -5.742999 -0.763609 -0.915964 15 1 0 -6.442616 -1.071965 -1.686783 16 1 0 -5.855467 0.285109 -0.666219 17 16 0 -7.062683 -2.189804 0.438872 18 8 0 -6.663953 -2.208019 1.806241 19 8 0 -8.384685 -2.180685 -0.096015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457638 0.000000 3 C 2.499218 1.458300 0.000000 4 C 2.826658 2.499388 1.457428 0.000000 5 C 2.434898 2.851274 2.452842 1.354635 0.000000 6 C 1.354595 2.453061 2.850990 2.434882 1.448250 7 H 1.089886 2.182050 3.472902 3.916433 3.437135 8 H 3.916436 3.473057 2.181965 1.089890 2.136287 9 H 3.396257 3.939787 3.453597 2.137918 1.089522 10 H 2.137878 3.453815 3.939512 3.396248 2.180599 11 C 3.752787 2.451201 1.375250 2.470201 3.699349 12 H 4.250576 2.816972 2.178310 3.446982 4.610986 13 H 4.614815 3.433951 2.146943 2.715263 4.051288 14 C 2.469755 1.374643 2.451190 3.752566 4.215646 15 H 3.447511 2.178243 2.816833 4.250450 4.942915 16 H 2.715030 2.146493 3.433664 4.614333 4.852041 17 S 3.904782 2.767736 2.764081 3.899287 4.718079 18 O 3.956712 3.250251 3.245437 3.948566 4.522203 19 O 5.132189 3.884748 3.881598 5.127054 6.055244 6 7 8 9 10 6 C 0.000000 7 H 2.136278 0.000000 8 H 3.437113 5.006125 0.000000 9 H 2.180623 4.307927 2.494952 0.000000 10 H 1.089534 2.494944 4.307907 2.463659 0.000000 11 C 4.215952 4.619976 2.684908 4.601520 5.303799 12 H 4.942676 4.960856 3.695322 5.560886 6.026137 13 H 4.852485 5.553738 2.486820 4.778948 5.913880 14 C 3.698883 2.684436 4.619836 5.303473 4.601041 15 H 4.611413 3.695988 4.960601 6.026387 5.561442 16 H 4.050890 2.486814 5.553226 5.913387 4.778600 17 S 4.720387 4.404545 4.395820 5.685075 5.688399 18 O 4.525849 4.453276 4.440283 5.354899 5.360222 19 O 6.057447 5.517900 5.509370 7.033377 7.036666 11 12 13 14 15 11 C 0.000000 12 H 1.086016 0.000000 13 H 1.084056 1.796820 0.000000 14 C 2.823755 2.712944 3.883932 0.000000 15 H 2.711471 2.187519 3.741303 1.085684 0.000000 16 H 3.883430 3.742687 4.925348 1.083897 1.796648 17 S 2.359681 2.478254 2.955990 2.368792 2.480415 18 O 3.206481 3.677263 3.589462 3.216345 3.679787 19 O 3.099158 2.741568 3.566300 3.107881 2.744347 16 17 18 19 16 H 0.000000 17 S 2.967118 0.000000 18 O 3.603110 1.424436 0.000000 19 O 3.578018 1.426140 2.565198 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 1.805426 1.412474 -0.051828 2 6 0 0.658952 0.734013 -0.643432 3 6 0 0.655751 -0.724265 -0.650728 4 6 0 1.798539 -1.414141 -0.065749 5 6 0 2.850991 -0.729997 0.443494 6 6 0 2.854500 0.718232 0.450566 7 1 0 1.789771 2.502236 -0.046793 8 1 0 1.777488 -2.503814 -0.071174 9 1 0 3.716051 -1.241880 0.863856 10 1 0 3.722106 1.221743 0.875795 11 6 0 -0.489588 -1.402482 -0.996465 12 1 0 -1.177764 -1.079326 -1.771974 13 1 0 -0.610289 -2.454474 -0.764254 14 6 0 -0.482366 1.421227 -0.982214 15 1 0 -1.175250 1.108142 -1.757197 16 1 0 -0.598867 2.470791 -0.737925 17 16 0 -1.809936 -0.001722 0.368323 18 8 0 -1.422012 -0.013222 1.738870 19 8 0 -3.127676 0.002442 -0.177039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0077076 0.7010991 0.6546174 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 337.7382868886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001648 0.000420 0.000365 Ang= -0.20 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) = 0.400249144707E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0001 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 -0.000538311 0.000141365 -0.000460589 2 6 0.000441091 0.000402659 0.000429551 3 6 0.000243188 -0.000549827 0.000298529 4 6 -0.000541301 -0.000123146 -0.000455611 5 6 0.000363020 0.000557931 0.000198666 6 6 0.000363706 -0.000557579 0.000183301 7 1 -0.000000289 -0.000000631 0.000014247 8 1 -0.000001855 0.000000369 0.000008769 9 1 -0.000002083 -0.000001571 0.000000341 10 1 -0.000004953 0.000000967 0.000001169 11 6 -0.000558514 0.000156944 0.000407739 12 1 0.000086378 -0.000023236 -0.000094993 13 1 0.000076023 -0.000035827 -0.000093307 14 6 -0.000851006 -0.000198913 0.000543207 15 1 0.000060510 0.000016432 -0.000138288 16 1 0.000079899 0.000088876 -0.000128101 17 16 0.000487037 0.000116605 -0.000396025 18 8 0.000061498 0.000005168 -0.000240133 19 8 0.000235961 0.000003415 -0.000078474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851006 RMS 0.000301116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620946 RMS 0.000139018 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05000 0.00639 0.00682 0.00803 0.00988 Eigenvalues --- 0.01028 0.01214 0.01583 0.01901 0.02171 Eigenvalues --- 0.02218 0.02461 0.02644 0.02897 0.03016 Eigenvalues --- 0.03438 0.03834 0.03968 0.04502 0.04789 Eigenvalues --- 0.05185 0.05278 0.05586 0.06285 0.09940 Eigenvalues --- 0.10953 0.11062 0.11072 0.13339 0.13399 Eigenvalues --- 0.15023 0.15378 0.16157 0.25680 0.25753 Eigenvalues --- 0.26208 0.26263 0.26625 0.27321 0.27702 Eigenvalues --- 0.28074 0.29351 0.35770 0.40401 0.46815 Eigenvalues --- 0.49454 0.50872 0.51619 0.52745 0.59053 Eigenvalues --- 0.68593 Eigenvectors required to have negative eigenvalues: R15 R18 D23 D16 D26 1 0.59823 0.54977 -0.22717 0.22196 -0.19805 D13 R7 A31 R5 A23 1 0.18921 -0.12738 -0.12425 -0.11734 -0.10153 RFO step: Lambda0=1.321837869D-05 Lambda=-1.77721889D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00334807 RMS(Int)= 0.00001039 Iteration 2 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75454 -0.00030 0.00000 -0.00119 -0.00119 2.75335 R2 2.55981 0.00047 0.00000 0.00115 0.00115 2.56096 R3 2.05959 0.00000 0.00000 -0.00001 -0.00001 2.05958 R4 2.75579 0.00044 0.00000 0.00299 0.00299 2.75878 R5 2.59770 0.00031 0.00000 -0.00011 -0.00011 2.59759 R6 2.75414 -0.00030 0.00000 -0.00073 -0.00073 2.75341 R7 2.59885 0.00009 0.00000 -0.00186 -0.00185 2.59699 R8 2.55989 0.00048 0.00000 0.00106 0.00106 2.56095 R9 2.05959 0.00000 0.00000 -0.00001 -0.00001 2.05958 R10 2.73680 -0.00030 0.00000 -0.00094 -0.00095 2.73585 R11 2.05890 0.00000 0.00000 0.00003 0.00003 2.05893 R12 2.05892 0.00000 0.00000 -0.00002 -0.00002 2.05890 R13 2.05227 0.00001 0.00000 -0.00029 -0.00029 2.05198 R14 2.04857 0.00001 0.00000 -0.00033 -0.00033 2.04824 R15 4.45915 -0.00044 0.00000 0.01531 0.01530 4.47445 R16 2.05164 0.00005 0.00000 0.00056 0.00056 2.05221 R17 2.04827 0.00005 0.00000 0.00027 0.00027 2.04854 R18 4.47637 -0.00062 0.00000 -0.00379 -0.00379 4.47258 R19 2.69179 -0.00021 0.00000 -0.00089 -0.00089 2.69090 R20 2.69501 -0.00019 0.00000 -0.00079 -0.00079 2.69422 A1 2.11895 -0.00002 0.00000 -0.00002 -0.00002 2.11893 A2 2.04427 0.00002 0.00000 0.00048 0.00048 2.04475 A3 2.11983 0.00000 0.00000 -0.00045 -0.00045 2.11938 A4 2.05918 0.00002 0.00000 0.00013 0.00013 2.05932 A5 2.11807 0.00002 0.00000 0.00073 0.00072 2.11879 A6 2.09077 -0.00004 0.00000 -0.00006 -0.00007 2.09071 A7 2.05965 -0.00001 0.00000 -0.00053 -0.00053 2.05912 A8 2.09006 -0.00001 0.00000 0.00064 0.00063 2.09069 A9 2.11823 0.00003 0.00000 0.00075 0.00075 2.11898 A10 2.11885 -0.00001 0.00000 0.00013 0.00013 2.11898 A11 2.04442 0.00001 0.00000 0.00026 0.00026 2.04468 A12 2.11978 0.00000 0.00000 -0.00037 -0.00037 2.11940 A13 2.10453 0.00001 0.00000 0.00028 0.00028 2.10481 A14 2.12307 -0.00001 0.00000 -0.00052 -0.00052 2.12255 A15 2.05557 0.00000 0.00000 0.00025 0.00025 2.05582 A16 2.10460 0.00000 0.00000 0.00014 0.00014 2.10475 A17 2.12305 0.00000 0.00000 -0.00047 -0.00047 2.12258 A18 2.05552 0.00000 0.00000 0.00033 0.00033 2.05585 A19 2.16580 -0.00001 0.00000 0.00064 0.00061 2.16640 A20 2.11466 -0.00003 0.00000 0.00116 0.00117 2.11583 A21 1.59865 -0.00012 0.00000 -0.00456 -0.00456 1.59409 A22 1.95106 0.00000 0.00000 -0.00002 -0.00001 1.95105 A23 1.45232 0.00003 0.00000 -0.00630 -0.00629 1.44603 A24 1.97129 0.00020 0.00000 0.00606 0.00606 1.97735 A25 2.16715 -0.00003 0.00000 -0.00032 -0.00032 2.16683 A26 2.11505 0.00000 0.00000 0.00026 0.00026 2.11531 A27 1.59530 -0.00012 0.00000 -0.00077 -0.00077 1.59452 A28 1.95145 -0.00001 0.00000 -0.00082 -0.00082 1.95063 A29 1.44655 0.00006 0.00000 -0.00088 -0.00087 1.44568 A30 1.97463 0.00020 0.00000 0.00430 0.00430 1.97893 A31 1.27996 0.00032 0.00000 -0.00098 -0.00099 1.27897 A32 1.98157 -0.00008 0.00000 -0.00018 -0.00018 1.98139 A33 1.87295 -0.00015 0.00000 -0.00298 -0.00298 1.86997 A34 1.98318 -0.00007 0.00000 -0.00095 -0.00095 1.98222 A35 1.87346 -0.00016 0.00000 -0.00294 -0.00294 1.87052 A36 2.23902 0.00019 0.00000 0.00490 0.00490 2.24393 D1 0.02605 -0.00003 0.00000 -0.00333 -0.00333 0.02272 D2 2.98100 0.00001 0.00000 0.00152 0.00152 2.98253 D3 -3.13347 -0.00001 0.00000 -0.00207 -0.00207 -3.13554 D4 -0.17852 0.00003 0.00000 0.00278 0.00278 -0.17573 D5 -0.02696 0.00002 0.00000 0.00306 0.00306 -0.02391 D6 3.12020 0.00002 0.00000 0.00220 0.00220 3.12240 D7 3.13333 0.00000 0.00000 0.00173 0.00173 3.13507 D8 -0.00269 0.00000 0.00000 0.00088 0.00088 -0.00181 D9 0.00040 0.00001 0.00000 0.00047 0.00048 0.00087 D10 2.95783 0.00005 0.00000 0.00569 0.00569 2.96352 D11 -2.95758 -0.00004 0.00000 -0.00439 -0.00438 -2.96196 D12 -0.00015 0.00000 0.00000 0.00083 0.00083 0.00069 D13 2.68335 -0.00011 0.00000 0.00097 0.00097 2.68433 D14 -0.09769 0.00004 0.00000 0.00422 0.00422 -0.09347 D15 -2.16263 -0.00012 0.00000 -0.00059 -0.00059 -2.16321 D16 -0.64820 -0.00006 0.00000 0.00593 0.00594 -0.64226 D17 2.85394 0.00009 0.00000 0.00918 0.00918 2.86312 D18 0.78901 -0.00007 0.00000 0.00437 0.00438 0.79338 D19 -0.02662 0.00002 0.00000 0.00270 0.00270 -0.02392 D20 3.13277 0.00000 0.00000 0.00176 0.00176 3.13453 D21 -2.98093 -0.00002 0.00000 -0.00259 -0.00259 -2.98352 D22 0.17846 -0.00003 0.00000 -0.00353 -0.00353 0.17493 D23 0.65375 0.00007 0.00000 -0.01174 -0.01174 0.64201 D24 -2.85588 -0.00004 0.00000 -0.00561 -0.00561 -2.86149 D25 -0.79281 0.00011 0.00000 -0.00099 -0.00099 -0.79380 D26 -2.67834 0.00011 0.00000 -0.00648 -0.00648 -2.68481 D27 0.09522 -0.00001 0.00000 -0.00036 -0.00035 0.09487 D28 2.15829 0.00015 0.00000 0.00427 0.00427 2.16256 D29 0.02706 -0.00002 0.00000 -0.00311 -0.00311 0.02394 D30 -3.12015 -0.00001 0.00000 -0.00211 -0.00211 -3.12226 D31 -3.13310 -0.00001 0.00000 -0.00213 -0.00213 -3.13523 D32 0.00287 0.00000 0.00000 -0.00112 -0.00112 0.00175 D33 0.00008 0.00000 0.00000 0.00021 0.00021 0.00029 D34 3.13631 0.00001 0.00000 0.00103 0.00103 3.13734 D35 -3.13611 -0.00001 0.00000 -0.00075 -0.00075 -3.13686 D36 0.00012 0.00000 0.00000 0.00007 0.00007 0.00019 D37 0.87794 0.00007 0.00000 0.00269 0.00270 0.88064 D38 -1.02487 0.00002 0.00000 0.00406 0.00407 -1.02080 D39 2.68349 0.00001 0.00000 -0.00002 0.00000 2.68348 D40 -1.28890 0.00007 0.00000 0.00118 0.00117 -1.28773 D41 3.09148 0.00002 0.00000 0.00255 0.00254 3.09402 D42 0.51665 0.00000 0.00000 -0.00153 -0.00154 0.51511 D43 3.06003 0.00005 0.00000 0.00357 0.00357 3.06360 D44 1.15722 -0.00001 0.00000 0.00494 0.00495 1.16216 D45 -1.41761 -0.00002 0.00000 0.00086 0.00087 -1.41674 D46 -0.87789 -0.00003 0.00000 -0.00241 -0.00240 -0.88029 D47 1.02289 0.00000 0.00000 -0.00281 -0.00280 1.02008 D48 -2.68276 0.00001 0.00000 0.00035 0.00035 -2.68241 D49 1.29105 -0.00005 0.00000 -0.00258 -0.00258 1.28847 D50 -3.09136 -0.00002 0.00000 -0.00298 -0.00298 -3.09434 D51 -0.51382 -0.00001 0.00000 0.00018 0.00018 -0.51365 D52 -3.05971 -0.00003 0.00000 -0.00370 -0.00370 -3.06342 D53 -1.15894 0.00000 0.00000 -0.00410 -0.00410 -1.16304 D54 1.41860 0.00001 0.00000 -0.00095 -0.00095 1.41765 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.016493 0.001800 NO RMS Displacement 0.003349 0.001200 NO Predicted change in Energy=-2.283619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449515 -0.781246 -0.003010 2 6 0 -4.602293 -1.454969 -0.586170 3 6 0 -4.607586 -2.914766 -0.601035 4 6 0 -3.460122 -3.608336 -0.030722 5 6 0 -2.403027 -2.927454 0.474756 6 6 0 -2.397499 -1.479783 0.488800 7 1 0 -3.462376 0.308520 0.006227 8 1 0 -3.481195 -4.697950 -0.042750 9 1 0 -1.535517 -3.442754 0.885831 10 1 0 -1.526054 -0.979170 0.909554 11 6 0 -5.754179 -3.589866 -0.944809 12 1 0 -6.451216 -3.257387 -1.708151 13 1 0 -5.873716 -4.643948 -0.722504 14 6 0 -5.744418 -0.764540 -0.915329 15 1 0 -6.444544 -1.075874 -1.684908 16 1 0 -5.855043 0.286163 -0.672572 17 16 0 -7.062635 -2.186152 0.442241 18 8 0 -6.660706 -2.202507 1.808204 19 8 0 -8.382924 -2.176460 -0.095739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457009 0.000000 3 C 2.500134 1.459883 0.000000 4 C 2.827246 2.500014 1.457042 0.000000 5 C 2.435079 2.851412 2.453073 1.355197 0.000000 6 C 1.355201 2.453018 2.851562 2.435120 1.447750 7 H 1.089882 2.181797 3.474169 3.917031 3.437044 8 H 3.917033 3.474059 2.181784 1.089884 2.136566 9 H 3.396624 3.939948 3.453571 2.138128 1.089537 10 H 2.138142 3.453523 3.940083 3.396653 2.180354 11 C 3.753239 2.452192 1.374268 2.469533 3.699212 12 H 4.248410 2.815327 2.177628 3.447256 4.611049 13 H 4.616805 3.435796 2.146604 2.715970 4.052834 14 C 2.469652 1.374586 2.452477 3.753360 4.216092 15 H 3.447576 2.178262 2.816153 4.249291 4.942303 16 H 2.715556 2.146716 3.436163 4.616789 4.853876 17 S 3.902133 2.765057 2.765243 3.901845 4.718319 18 O 3.951231 3.244827 3.244541 3.949904 4.520118 19 O 5.127743 3.879980 3.879896 5.127229 6.053811 6 7 8 9 10 6 C 0.000000 7 H 2.136556 0.000000 8 H 3.437083 5.006745 0.000000 9 H 2.180344 4.307963 2.494683 0.000000 10 H 1.089524 2.494692 4.307990 2.463716 0.000000 11 C 4.216039 4.621065 2.684774 4.601086 5.303907 12 H 4.941568 4.958624 3.697269 5.561223 6.024937 13 H 4.854203 5.556308 2.487798 4.780124 5.915774 14 C 3.699327 2.684854 4.621177 5.303947 4.601180 15 H 4.611586 3.697271 4.959592 6.025725 5.561666 16 H 4.052403 2.487192 5.556366 5.915383 4.779575 17 S 4.718540 4.401745 4.401256 5.685495 5.685852 18 O 4.520850 4.447661 4.445509 5.353181 5.354323 19 O 6.054119 5.513376 5.512500 7.032351 7.032836 11 12 13 14 15 11 C 0.000000 12 H 1.085861 0.000000 13 H 1.083881 1.796540 0.000000 14 C 2.825497 2.709690 3.886349 0.000000 15 H 2.710075 2.181647 3.739414 1.085982 0.000000 16 H 3.886886 3.739598 4.930399 1.084041 1.796519 17 S 2.367779 2.479025 2.968319 2.366785 2.477805 18 O 3.213353 3.677148 3.603397 3.213248 3.676665 19 O 3.103053 2.738571 3.574556 3.102734 2.737529 16 17 18 19 16 H 0.000000 17 S 2.968742 0.000000 18 O 3.605111 1.423963 0.000000 19 O 3.575952 1.425721 2.567433 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 1.801596 1.413595 -0.059570 2 6 0 0.655845 0.730197 -0.645315 3 6 0 0.655750 -0.729685 -0.646135 4 6 0 1.801048 -1.413651 -0.060085 5 6 0 2.851713 -0.724182 0.447156 6 6 0 2.852091 0.723568 0.447275 7 1 0 1.784870 2.503347 -0.060950 8 1 0 1.783863 -2.503397 -0.061767 9 1 0 3.717714 -1.232414 0.870043 10 1 0 3.718414 1.231302 0.870068 11 6 0 -0.485715 -1.412134 -0.992450 12 1 0 -1.177811 -1.089496 -1.764462 13 1 0 -0.603349 -2.464447 -0.760939 14 6 0 -0.486021 1.413361 -0.990156 15 1 0 -1.178916 1.092150 -1.762217 16 1 0 -0.602230 2.465951 -0.758433 17 16 0 -1.810040 0.000197 0.370584 18 8 0 -1.418935 -0.001586 1.739782 19 8 0 -3.126034 0.000017 -0.177906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053814 0.7014306 0.6549662 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 337.7373156392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002887 -0.000125 -0.000498 Ang= 0.34 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) = 0.400257561228E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0001 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 0.000230053 -0.000084883 0.000172075 2 6 -0.000180454 0.000008881 -0.000174163 3 6 0.000062389 0.000168093 -0.000031845 4 6 0.000244105 0.000070789 0.000156641 5 6 -0.000177979 -0.000202605 -0.000102757 6 6 -0.000186879 0.000198022 -0.000095323 7 1 -0.000006802 -0.000003881 0.000020821 8 1 -0.000005310 0.000002755 0.000024743 9 1 0.000002483 -0.000001876 -0.000018228 10 1 0.000006513 0.000003322 -0.000019202 11 6 -0.000198629 0.000039996 0.000077051 12 1 -0.000008899 -0.000042932 -0.000063839 13 1 0.000036382 -0.000046568 0.000002124 14 6 0.000066138 -0.000085960 0.000044251 15 1 0.000066267 0.000041292 -0.000031877 16 1 0.000006107 -0.000044361 0.000044914 17 16 0.000061802 -0.000051840 -0.000008816 18 8 -0.000017729 0.000016070 0.000013382 19 8 0.000000443 0.000015688 -0.000009956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244105 RMS 0.000096650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245371 RMS 0.000045069 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05046 0.00638 0.00720 0.00799 0.01027 Eigenvalues --- 0.01048 0.01214 0.01595 0.01900 0.02165 Eigenvalues --- 0.02258 0.02464 0.02662 0.02907 0.03018 Eigenvalues --- 0.03443 0.03854 0.03966 0.04509 0.04772 Eigenvalues --- 0.05183 0.05281 0.05583 0.06338 0.09961 Eigenvalues --- 0.10953 0.11062 0.11073 0.13322 0.13392 Eigenvalues --- 0.15023 0.15380 0.16165 0.25680 0.25753 Eigenvalues --- 0.26213 0.26263 0.26646 0.27322 0.27705 Eigenvalues --- 0.28074 0.29440 0.35790 0.40429 0.46818 Eigenvalues --- 0.49454 0.50905 0.51621 0.52752 0.59053 Eigenvalues --- 0.68633 Eigenvectors required to have negative eigenvalues: R15 R18 D23 D16 D26 1 0.59077 0.54949 -0.22691 0.21741 -0.20669 D13 R5 A31 R7 A23 1 0.19571 -0.12554 -0.12450 -0.12307 -0.09677 RFO step: Lambda0=1.575249207D-08 Lambda=-1.64976996D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105372 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75335 0.00008 0.00000 0.00061 0.00061 2.75396 R2 2.56096 -0.00023 0.00000 -0.00062 -0.00062 2.56034 R3 2.05958 0.00000 0.00000 0.00002 0.00002 2.05959 R4 2.75878 -0.00005 0.00000 -0.00022 -0.00022 2.75856 R5 2.59759 -0.00016 0.00000 -0.00060 -0.00060 2.59699 R6 2.75341 0.00009 0.00000 0.00053 0.00053 2.75394 R7 2.59699 0.00012 0.00000 0.00007 0.00007 2.59706 R8 2.56095 -0.00025 0.00000 -0.00061 -0.00061 2.56034 R9 2.05958 0.00000 0.00000 0.00001 0.00001 2.05959 R10 2.73585 0.00009 0.00000 0.00050 0.00050 2.73635 R11 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05890 0.00000 0.00000 0.00002 0.00002 2.05892 R13 2.05198 0.00004 0.00000 0.00008 0.00008 2.05206 R14 2.04824 0.00004 0.00000 0.00021 0.00021 2.04845 R15 4.47445 -0.00005 0.00000 -0.00037 -0.00037 4.47408 R16 2.05221 -0.00003 0.00000 -0.00016 -0.00016 2.05205 R17 2.04854 -0.00003 0.00000 -0.00005 -0.00005 2.04849 R18 4.47258 0.00000 0.00000 0.00186 0.00186 4.47444 R19 2.69090 0.00001 0.00000 0.00003 0.00003 2.69093 R20 2.69422 0.00000 0.00000 0.00002 0.00002 2.69425 A1 2.11893 0.00001 0.00000 0.00011 0.00011 2.11904 A2 2.04475 0.00000 0.00000 -0.00025 -0.00025 2.04451 A3 2.11938 -0.00001 0.00000 0.00013 0.00013 2.11951 A4 2.05932 -0.00004 0.00000 -0.00021 -0.00021 2.05910 A5 2.11879 0.00000 0.00000 -0.00027 -0.00027 2.11853 A6 2.09071 0.00003 0.00000 0.00035 0.00035 2.09106 A7 2.05912 0.00000 0.00000 0.00001 0.00001 2.05912 A8 2.09069 0.00000 0.00000 0.00032 0.00032 2.09101 A9 2.11898 0.00001 0.00000 -0.00044 -0.00044 2.11854 A10 2.11898 0.00000 0.00000 0.00005 0.00005 2.11903 A11 2.04468 0.00001 0.00000 -0.00017 -0.00017 2.04451 A12 2.11940 0.00000 0.00000 0.00011 0.00012 2.11952 A13 2.10481 0.00001 0.00000 -0.00005 -0.00005 2.10476 A14 2.12255 -0.00001 0.00000 0.00020 0.00020 2.12275 A15 2.05582 0.00000 0.00000 -0.00016 -0.00016 2.05566 A16 2.10475 0.00002 0.00000 0.00002 0.00002 2.10476 A17 2.12258 -0.00002 0.00000 0.00017 0.00017 2.12276 A18 2.05585 -0.00001 0.00000 -0.00019 -0.00019 2.05566 A19 2.16640 -0.00001 0.00000 0.00031 0.00031 2.16672 A20 2.11583 0.00000 0.00000 -0.00052 -0.00052 2.11531 A21 1.59409 -0.00003 0.00000 0.00044 0.00044 1.59453 A22 1.95105 -0.00001 0.00000 -0.00009 -0.00009 1.95097 A23 1.44603 0.00005 0.00000 0.00052 0.00052 1.44655 A24 1.97735 0.00003 0.00000 0.00001 0.00001 1.97737 A25 2.16683 0.00000 0.00000 0.00012 0.00012 2.16695 A26 2.11531 -0.00001 0.00000 -0.00011 -0.00011 2.11520 A27 1.59452 0.00001 0.00000 0.00004 0.00004 1.59456 A28 1.95063 0.00000 0.00000 0.00015 0.00015 1.95078 A29 1.44568 0.00004 0.00000 0.00039 0.00039 1.44606 A30 1.97893 -0.00003 0.00000 -0.00086 -0.00086 1.97806 A31 1.27897 0.00000 0.00000 0.00004 0.00004 1.27901 A32 1.98139 0.00002 0.00000 0.00039 0.00039 1.98178 A33 1.86997 -0.00001 0.00000 -0.00007 -0.00007 1.86990 A34 1.98222 -0.00002 0.00000 0.00005 0.00005 1.98228 A35 1.87052 0.00001 0.00000 -0.00026 -0.00026 1.87026 A36 2.24393 0.00000 0.00000 -0.00010 -0.00010 2.24383 D1 0.02272 0.00004 0.00000 0.00219 0.00219 0.02490 D2 2.98253 0.00002 0.00000 0.00142 0.00142 2.98395 D3 -3.13554 0.00002 0.00000 0.00175 0.00175 -3.13379 D4 -0.17573 0.00000 0.00000 0.00098 0.00098 -0.17475 D5 -0.02391 -0.00003 0.00000 -0.00191 -0.00191 -0.02582 D6 3.12240 -0.00003 0.00000 -0.00174 -0.00174 3.12066 D7 3.13507 -0.00001 0.00000 -0.00145 -0.00145 3.13362 D8 -0.00181 -0.00001 0.00000 -0.00128 -0.00128 -0.00309 D9 0.00087 -0.00001 0.00000 -0.00048 -0.00048 0.00039 D10 2.96352 -0.00002 0.00000 -0.00120 -0.00120 2.96232 D11 -2.96196 0.00001 0.00000 0.00034 0.00034 -2.96162 D12 0.00069 0.00000 0.00000 -0.00038 -0.00038 0.00031 D13 2.68433 -0.00004 0.00000 -0.00009 -0.00009 2.68423 D14 -0.09347 -0.00001 0.00000 -0.00067 -0.00067 -0.09415 D15 -2.16321 0.00002 0.00000 0.00039 0.00039 -2.16282 D16 -0.64226 -0.00006 0.00000 -0.00094 -0.00094 -0.64320 D17 2.86312 -0.00004 0.00000 -0.00152 -0.00152 2.86161 D18 0.79338 0.00000 0.00000 -0.00045 -0.00045 0.79293 D19 -0.02392 -0.00002 0.00000 -0.00153 -0.00153 -0.02545 D20 3.13453 -0.00001 0.00000 -0.00127 -0.00127 3.13326 D21 -2.98352 -0.00001 0.00000 -0.00088 -0.00088 -2.98440 D22 0.17493 0.00000 0.00000 -0.00062 -0.00062 0.17431 D23 0.64201 0.00004 0.00000 0.00131 0.00131 0.64332 D24 -2.86149 -0.00001 0.00000 0.00026 0.00026 -2.86124 D25 -0.79380 0.00000 0.00000 0.00040 0.00040 -0.79340 D26 -2.68481 0.00003 0.00000 0.00062 0.00062 -2.68420 D27 0.09487 -0.00002 0.00000 -0.00043 -0.00043 0.09443 D28 2.16256 -0.00001 0.00000 -0.00029 -0.00029 2.16227 D29 0.02394 0.00003 0.00000 0.00190 0.00190 0.02584 D30 -3.12226 0.00002 0.00000 0.00162 0.00162 -3.12064 D31 -3.13523 0.00002 0.00000 0.00163 0.00163 -3.13361 D32 0.00175 0.00001 0.00000 0.00135 0.00135 0.00310 D33 0.00029 0.00000 0.00000 -0.00017 -0.00017 0.00012 D34 3.13734 -0.00001 0.00000 -0.00033 -0.00033 3.13702 D35 -3.13686 0.00000 0.00000 0.00010 0.00010 -3.13677 D36 0.00019 0.00000 0.00000 -0.00007 -0.00007 0.00013 D37 0.88064 -0.00004 0.00000 -0.00085 -0.00085 0.87979 D38 -1.02080 -0.00001 0.00000 -0.00085 -0.00085 -1.02165 D39 2.68348 -0.00002 0.00000 -0.00110 -0.00110 2.68239 D40 -1.28773 -0.00003 0.00000 -0.00107 -0.00107 -1.28880 D41 3.09402 0.00000 0.00000 -0.00108 -0.00108 3.09294 D42 0.51511 -0.00001 0.00000 -0.00132 -0.00132 0.51379 D43 3.06360 -0.00004 0.00000 -0.00119 -0.00119 3.06241 D44 1.16216 -0.00001 0.00000 -0.00120 -0.00120 1.16096 D45 -1.41674 -0.00002 0.00000 -0.00144 -0.00144 -1.41819 D46 -0.88029 -0.00002 0.00000 0.00060 0.00060 -0.87969 D47 1.02008 0.00001 0.00000 0.00103 0.00103 1.02112 D48 -2.68241 -0.00001 0.00000 0.00060 0.00060 -2.68181 D49 1.28847 -0.00002 0.00000 0.00069 0.00069 1.28916 D50 -3.09434 0.00001 0.00000 0.00112 0.00112 -3.09322 D51 -0.51365 -0.00001 0.00000 0.00069 0.00069 -0.51296 D52 -3.06342 0.00000 0.00000 0.00098 0.00098 -3.06243 D53 -1.16304 0.00003 0.00000 0.00142 0.00142 -1.16162 D54 1.41765 0.00001 0.00000 0.00099 0.00099 1.41864 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.004020 0.001800 NO RMS Displacement 0.001054 0.001200 YES Predicted change in Energy=-8.170060D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449561 -0.781247 -0.002232 2 6 0 -4.602291 -1.454860 -0.586416 3 6 0 -4.607647 -2.914542 -0.601093 4 6 0 -3.460181 -3.608232 -0.030218 5 6 0 -2.402656 -2.927590 0.473820 6 6 0 -2.397185 -1.479658 0.488088 7 1 0 -3.463160 0.308506 0.008355 8 1 0 -3.482023 -4.697849 -0.041099 9 1 0 -1.534598 -3.442758 0.883897 10 1 0 -1.525238 -0.979246 0.908063 11 6 0 -5.754226 -3.590042 -0.944274 12 1 0 -6.451274 -3.258783 -1.708193 13 1 0 -5.872989 -4.644168 -0.721222 14 6 0 -5.743895 -0.764164 -0.915488 15 1 0 -6.443745 -1.074686 -1.685527 16 1 0 -5.854572 0.286216 -0.671479 17 16 0 -7.063392 -2.186428 0.441871 18 8 0 -6.662657 -2.202394 1.808204 19 8 0 -8.383272 -2.176556 -0.097143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457330 0.000000 3 C 2.500149 1.459766 0.000000 4 C 2.827143 2.500157 1.457320 0.000000 5 C 2.435040 2.851566 2.453078 1.354875 0.000000 6 C 1.354875 2.453094 2.851552 2.435042 1.448013 7 H 1.089890 2.181933 3.474092 3.916929 3.437098 8 H 3.916929 3.474098 2.181928 1.089891 2.136350 9 H 3.396461 3.940089 3.453670 2.137957 1.089535 10 H 2.137957 3.453684 3.940072 3.396461 2.180476 11 C 3.753432 2.452350 1.374306 2.469509 3.699034 12 H 4.249561 2.816249 2.177874 3.447369 4.611093 13 H 4.616504 3.435773 2.146422 2.715196 4.051910 14 C 2.469474 1.374267 2.452352 3.753369 4.215978 15 H 3.447423 2.177964 2.816438 4.249772 4.942311 16 H 2.715041 2.146342 3.435786 4.616389 4.853450 17 S 3.902760 2.765788 2.765611 3.902246 4.719407 18 O 3.952382 3.246247 3.245755 3.951205 4.522620 19 O 5.128099 3.880213 3.879940 5.127475 6.054570 6 7 8 9 10 6 C 0.000000 7 H 2.136347 0.000000 8 H 3.437102 5.006635 0.000000 9 H 2.180477 4.307889 2.494661 0.000000 10 H 1.089534 2.494659 4.307892 2.463648 0.000000 11 C 4.216054 4.621165 2.684376 4.600996 5.303938 12 H 4.942122 4.959931 3.696833 5.561158 6.025522 13 H 4.853635 5.555947 2.486397 4.779271 5.915164 14 C 3.698977 2.684374 4.621094 5.303851 4.600943 15 H 4.611210 3.696802 4.960168 6.025731 5.561253 16 H 4.051719 2.486267 5.555832 5.914948 4.779067 17 S 4.719656 4.401626 4.400761 5.686942 5.687335 18 O 4.523196 4.447568 4.445633 5.356289 5.357184 19 O 6.054866 5.513091 5.512015 7.033494 7.033963 11 12 13 14 15 11 C 0.000000 12 H 1.085901 0.000000 13 H 1.083992 1.796613 0.000000 14 C 2.826043 2.711436 3.887009 0.000000 15 H 2.711440 2.184228 3.741237 1.085897 0.000000 16 H 3.887140 3.741369 4.930669 1.084014 1.796516 17 S 2.367582 2.479397 2.968220 2.367769 2.479063 18 O 3.213557 3.677729 3.603309 3.214207 3.677744 19 O 3.102814 2.738488 3.574928 3.103361 2.738402 16 17 18 19 16 H 0.000000 17 S 2.968966 0.000000 18 O 3.604858 1.423977 0.000000 19 O 3.576231 1.425734 2.567398 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 1.801899 1.413496 -0.058338 2 6 0 0.656175 0.730362 -0.645243 3 6 0 0.655914 -0.729404 -0.646082 4 6 0 1.801141 -1.413647 -0.059527 5 6 0 2.852279 -0.724575 0.446414 6 6 0 2.852700 0.723437 0.446957 7 1 0 1.784501 2.503247 -0.058222 8 1 0 1.783103 -2.503388 -0.060220 9 1 0 3.718785 -1.232804 0.868264 10 1 0 3.719553 1.230844 0.869079 11 6 0 -0.485577 -1.412119 -0.991936 12 1 0 -1.177626 -1.090548 -1.764492 13 1 0 -0.602523 -2.464491 -0.759824 14 6 0 -0.485112 1.413924 -0.989939 15 1 0 -1.177725 1.093679 -1.762534 16 1 0 -0.601315 2.466177 -0.756816 17 16 0 -1.810552 0.000002 0.370341 18 8 0 -1.420693 -0.001612 1.739909 19 8 0 -3.126111 0.000164 -0.179226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054471 0.7012222 0.6547369 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 337.7212643005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 0.000089 0.000028 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) = 0.400179249294E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0001 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 -0.000048982 0.000016870 -0.000029644 2 6 0.000067576 -0.000002365 0.000042955 3 6 0.000036501 -0.000019161 0.000044276 4 6 -0.000048311 -0.000016054 -0.000036420 5 6 0.000043592 0.000046206 0.000006569 6 6 0.000042037 -0.000046093 0.000003325 7 1 -0.000001096 0.000000831 0.000001625 8 1 -0.000000564 -0.000000971 0.000000234 9 1 -0.000002388 0.000000286 0.000006114 10 1 -0.000002411 -0.000000212 0.000006389 11 6 -0.000069029 0.000003332 0.000012726 12 1 0.000002441 -0.000011097 -0.000008667 13 1 0.000009595 -0.000006638 -0.000005989 14 6 -0.000082790 0.000038665 -0.000019840 15 1 0.000010756 0.000003564 -0.000012609 16 1 -0.000000844 -0.000002924 0.000009932 17 16 0.000032952 -0.000020916 0.000004458 18 8 -0.000004239 0.000008215 -0.000011196 19 8 0.000015206 0.000008462 -0.000014238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082790 RMS 0.000027257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068620 RMS 0.000012748 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04752 0.00483 0.00664 0.00793 0.00905 Eigenvalues --- 0.01029 0.01214 0.01709 0.01899 0.02168 Eigenvalues --- 0.02285 0.02455 0.02630 0.02882 0.03022 Eigenvalues --- 0.03417 0.03887 0.03956 0.04490 0.04764 Eigenvalues --- 0.05193 0.05280 0.05513 0.06367 0.10017 Eigenvalues --- 0.10953 0.11062 0.11076 0.13294 0.13384 Eigenvalues --- 0.15023 0.15379 0.16167 0.25680 0.25753 Eigenvalues --- 0.26225 0.26264 0.26713 0.27320 0.27713 Eigenvalues --- 0.28074 0.29704 0.35813 0.40444 0.46816 Eigenvalues --- 0.49454 0.50916 0.51620 0.52735 0.59053 Eigenvalues --- 0.68727 Eigenvectors required to have negative eigenvalues: R15 R18 D23 D16 D26 1 0.58969 0.54289 -0.23634 0.22763 -0.21213 D13 A31 R7 R5 R4 1 0.20001 -0.12486 -0.12107 -0.11756 0.09898 RFO step: Lambda0=5.674788130D-08 Lambda=-1.94187355D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062914 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75396 -0.00002 0.00000 -0.00009 -0.00009 2.75387 R2 2.56034 0.00005 0.00000 0.00015 0.00015 2.56049 R3 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75856 0.00003 0.00000 0.00020 0.00020 2.75876 R5 2.59699 0.00007 0.00000 0.00002 0.00002 2.59701 R6 2.75394 -0.00002 0.00000 -0.00010 -0.00010 2.75383 R7 2.59706 0.00004 0.00000 0.00001 0.00001 2.59708 R8 2.56034 0.00005 0.00000 0.00016 0.00016 2.56050 R9 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73635 -0.00002 0.00000 -0.00013 -0.00013 2.73622 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05206 0.00000 0.00000 0.00001 0.00001 2.05206 R14 2.04845 0.00000 0.00000 0.00006 0.00006 2.04850 R15 4.47408 -0.00002 0.00000 0.00001 0.00001 4.47409 R16 2.05205 0.00000 0.00000 -0.00007 -0.00007 2.05198 R17 2.04849 0.00000 0.00000 -0.00004 -0.00004 2.04845 R18 4.47444 -0.00002 0.00000 0.00157 0.00157 4.47601 R19 2.69093 -0.00001 0.00000 -0.00010 -0.00010 2.69082 R20 2.69425 -0.00001 0.00000 -0.00005 -0.00005 2.69419 A1 2.11904 0.00000 0.00000 0.00001 0.00001 2.11905 A2 2.04451 0.00000 0.00000 0.00003 0.00003 2.04454 A3 2.11951 0.00000 0.00000 -0.00005 -0.00005 2.11946 A4 2.05910 0.00000 0.00000 -0.00002 -0.00002 2.05908 A5 2.11853 0.00000 0.00000 -0.00006 -0.00006 2.11847 A6 2.09106 -0.00001 0.00000 0.00018 0.00018 2.09124 A7 2.05912 0.00000 0.00000 -0.00002 -0.00002 2.05911 A8 2.09101 0.00000 0.00000 0.00019 0.00019 2.09120 A9 2.11854 0.00000 0.00000 -0.00007 -0.00007 2.11847 A10 2.11903 0.00000 0.00000 0.00002 0.00002 2.11905 A11 2.04451 0.00000 0.00000 0.00004 0.00004 2.04455 A12 2.11952 0.00000 0.00000 -0.00006 -0.00006 2.11945 A13 2.10476 0.00000 0.00000 -0.00001 -0.00001 2.10476 A14 2.12275 0.00000 0.00000 -0.00004 -0.00004 2.12271 A15 2.05566 0.00000 0.00000 0.00005 0.00005 2.05571 A16 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A17 2.12276 0.00000 0.00000 -0.00004 -0.00004 2.12271 A18 2.05566 0.00000 0.00000 0.00004 0.00004 2.05570 A19 2.16672 0.00000 0.00000 0.00022 0.00022 2.16694 A20 2.11531 0.00000 0.00000 -0.00021 -0.00022 2.11509 A21 1.59453 -0.00001 0.00000 0.00009 0.00009 1.59462 A22 1.95097 0.00000 0.00000 -0.00010 -0.00010 1.95086 A23 1.44655 0.00000 0.00000 -0.00027 -0.00027 1.44628 A24 1.97737 0.00002 0.00000 0.00054 0.00054 1.97790 A25 2.16695 0.00000 0.00000 0.00003 0.00003 2.16698 A26 2.11520 0.00000 0.00000 -0.00002 -0.00002 2.11519 A27 1.59456 -0.00001 0.00000 -0.00032 -0.00032 1.59424 A28 1.95078 0.00000 0.00000 0.00024 0.00024 1.95102 A29 1.44606 0.00001 0.00000 -0.00039 -0.00039 1.44567 A30 1.97806 0.00000 0.00000 -0.00002 -0.00002 1.97804 A31 1.27901 0.00003 0.00000 0.00003 0.00003 1.27904 A32 1.98178 0.00000 0.00000 0.00050 0.00050 1.98227 A33 1.86990 -0.00001 0.00000 -0.00065 -0.00066 1.86924 A34 1.98228 0.00000 0.00000 0.00022 0.00022 1.98250 A35 1.87026 -0.00002 0.00000 -0.00089 -0.00089 1.86938 A36 2.24383 0.00001 0.00000 0.00050 0.00050 2.24433 D1 0.02490 0.00000 0.00000 0.00059 0.00059 0.02550 D2 2.98395 0.00001 0.00000 0.00119 0.00119 2.98514 D3 -3.13379 0.00000 0.00000 0.00057 0.00057 -3.13322 D4 -0.17475 0.00001 0.00000 0.00117 0.00117 -0.17358 D5 -0.02582 0.00000 0.00000 -0.00032 -0.00032 -0.02614 D6 3.12066 0.00000 0.00000 -0.00011 -0.00011 3.12055 D7 3.13362 0.00000 0.00000 -0.00030 -0.00030 3.13332 D8 -0.00309 0.00000 0.00000 -0.00009 -0.00009 -0.00318 D9 0.00039 0.00000 0.00000 -0.00042 -0.00042 -0.00003 D10 2.96232 0.00000 0.00000 0.00022 0.00022 2.96254 D11 -2.96162 -0.00001 0.00000 -0.00099 -0.00099 -2.96261 D12 0.00031 0.00000 0.00000 -0.00035 -0.00035 -0.00004 D13 2.68423 -0.00001 0.00000 0.00011 0.00011 2.68434 D14 -0.09415 -0.00001 0.00000 -0.00085 -0.00085 -0.09500 D15 -2.16282 -0.00001 0.00000 -0.00059 -0.00059 -2.16341 D16 -0.64320 -0.00001 0.00000 0.00070 0.00070 -0.64250 D17 2.86161 -0.00001 0.00000 -0.00026 -0.00026 2.86135 D18 0.79293 0.00000 0.00000 0.00000 0.00000 0.79294 D19 -0.02545 0.00000 0.00000 -0.00001 -0.00001 -0.02546 D20 3.13326 0.00000 0.00000 -0.00004 -0.00004 3.13322 D21 -2.98440 0.00000 0.00000 -0.00069 -0.00069 -2.98509 D22 0.17431 0.00000 0.00000 -0.00072 -0.00072 0.17360 D23 0.64332 0.00001 0.00000 -0.00021 -0.00021 0.64311 D24 -2.86124 -0.00001 0.00000 -0.00057 -0.00057 -2.86181 D25 -0.79340 0.00001 0.00000 0.00007 0.00007 -0.79333 D26 -2.68420 0.00001 0.00000 0.00045 0.00045 -2.68374 D27 0.09443 0.00000 0.00000 0.00009 0.00009 0.09453 D28 2.16227 0.00001 0.00000 0.00073 0.00073 2.16301 D29 0.02584 0.00000 0.00000 0.00030 0.00030 0.02614 D30 -3.12064 0.00000 0.00000 0.00008 0.00008 -3.12056 D31 -3.13361 0.00000 0.00000 0.00033 0.00033 -3.13327 D32 0.00310 0.00000 0.00000 0.00011 0.00011 0.00321 D33 0.00012 0.00000 0.00000 -0.00014 -0.00014 -0.00001 D34 3.13702 -0.00001 0.00000 -0.00034 -0.00034 3.13667 D35 -3.13677 0.00000 0.00000 0.00008 0.00008 -3.13669 D36 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D37 0.87979 0.00001 0.00000 -0.00021 -0.00021 0.87959 D38 -1.02165 0.00000 0.00000 -0.00038 -0.00038 -1.02203 D39 2.68239 0.00000 0.00000 -0.00100 -0.00100 2.68139 D40 -1.28880 0.00000 0.00000 -0.00044 -0.00044 -1.28924 D41 3.09294 0.00000 0.00000 -0.00061 -0.00061 3.09233 D42 0.51379 -0.00001 0.00000 -0.00122 -0.00122 0.51257 D43 3.06241 0.00000 0.00000 -0.00023 -0.00023 3.06218 D44 1.16096 0.00000 0.00000 -0.00040 -0.00040 1.16057 D45 -1.41819 -0.00001 0.00000 -0.00101 -0.00101 -1.41920 D46 -0.87969 -0.00001 0.00000 0.00010 0.00010 -0.87959 D47 1.02112 0.00001 0.00000 0.00062 0.00062 1.02174 D48 -2.68181 0.00000 0.00000 0.00059 0.00059 -2.68122 D49 1.28916 -0.00001 0.00000 0.00020 0.00020 1.28936 D50 -3.09322 0.00000 0.00000 0.00072 0.00072 -3.09249 D51 -0.51296 0.00000 0.00000 0.00069 0.00069 -0.51227 D52 -3.06243 0.00000 0.00000 0.00030 0.00030 -3.06213 D53 -1.16162 0.00001 0.00000 0.00082 0.00082 -1.16080 D54 1.41864 0.00000 0.00000 0.00079 0.00079 1.41942 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003229 0.001800 NO RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-6.872092D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449572 -0.781234 -0.001934 2 6 0 -4.602387 -1.454764 -0.585933 3 6 0 -4.607840 -2.914555 -0.600501 4 6 0 -3.460148 -3.608224 -0.030193 5 6 0 -2.402245 -2.927571 0.473260 6 6 0 -2.396836 -1.479707 0.487738 7 1 0 -3.463292 0.308515 0.009096 8 1 0 -3.482019 -4.697844 -0.040917 9 1 0 -1.533994 -3.442801 0.882842 10 1 0 -1.524789 -0.979276 0.907482 11 6 0 -5.754308 -3.590237 -0.943727 12 1 0 -6.451546 -3.259252 -1.707596 13 1 0 -5.872550 -4.644504 -0.720919 14 6 0 -5.743681 -0.763796 -0.915551 15 1 0 -6.443573 -1.074458 -1.685442 16 1 0 -5.854295 0.286536 -0.671408 17 16 0 -7.063989 -2.186594 0.441912 18 8 0 -6.664365 -2.202167 1.808518 19 8 0 -8.383138 -2.176546 -0.098812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457284 0.000000 3 C 2.500185 1.459874 0.000000 4 C 2.827151 2.500190 1.457266 0.000000 5 C 2.435049 2.851609 2.453116 1.354958 0.000000 6 C 1.354953 2.453130 2.851594 2.435050 1.447946 7 H 1.089891 2.181914 3.474159 3.916937 3.437080 8 H 3.916938 3.474167 2.181909 1.089892 2.136388 9 H 3.396500 3.940131 3.453676 2.138005 1.089532 10 H 2.138002 3.453692 3.940117 3.396501 2.180443 11 C 3.753569 2.452587 1.374314 2.469420 3.699095 12 H 4.249906 2.816682 2.178010 3.447307 4.611180 13 H 4.616559 3.435983 2.146327 2.714897 4.051783 14 C 2.469400 1.374277 2.452582 3.753553 4.216149 15 H 3.447350 2.177962 2.816553 4.249782 4.942302 16 H 2.714962 2.146323 3.435936 4.616519 4.853596 17 S 3.903337 2.766139 2.765722 3.902767 4.720369 18 O 3.953692 3.247116 3.246562 3.952830 4.524908 19 O 5.127996 3.879734 3.879333 5.127401 6.054947 6 7 8 9 10 6 C 0.000000 7 H 2.136390 0.000000 8 H 3.437077 5.006643 0.000000 9 H 2.180445 4.307899 2.494647 0.000000 10 H 1.089534 2.494653 4.307895 2.463666 0.000000 11 C 4.216165 4.621352 2.684242 4.600994 5.304048 12 H 4.942362 4.960409 3.696681 5.561149 6.025767 13 H 4.853595 5.556064 2.485938 4.779039 5.915118 14 C 3.699071 2.684213 4.621346 5.304032 4.600971 15 H 4.611184 3.696776 4.960261 6.025704 5.561183 16 H 4.051821 2.486054 5.556010 5.915120 4.779100 17 S 4.720604 4.402036 4.401137 5.687998 5.688331 18 O 4.525286 4.448406 4.447037 5.358802 5.359345 19 O 6.055199 5.512899 5.511920 7.034047 7.034418 11 12 13 14 15 11 C 0.000000 12 H 1.085904 0.000000 13 H 1.084022 1.796577 0.000000 14 C 2.826602 2.712141 3.887722 0.000000 15 H 2.711894 2.184921 3.741871 1.085860 0.000000 16 H 3.887611 3.742059 4.931322 1.083991 1.796613 17 S 2.367589 2.479126 2.968674 2.368601 2.479395 18 O 3.214000 3.677741 3.604169 3.215139 3.678075 19 O 3.102121 2.737058 3.575036 3.103168 2.737499 16 17 18 19 16 H 0.000000 17 S 2.969716 0.000000 18 O 3.605536 1.423921 0.000000 19 O 3.576266 1.425706 2.567634 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 1.802099 1.413481 -0.057955 2 6 0 0.656283 0.730459 -0.644697 3 6 0 0.655901 -0.729414 -0.645453 4 6 0 1.801344 -1.413670 -0.059467 5 6 0 2.852871 -0.724616 0.445912 6 6 0 2.853251 0.723329 0.446691 7 1 0 1.784594 2.503231 -0.057377 8 1 0 1.783257 -2.503411 -0.060023 9 1 0 3.719563 -1.232933 0.867267 10 1 0 3.720211 1.230733 0.868597 11 6 0 -0.485487 -1.412288 -0.991369 12 1 0 -1.177714 -1.090967 -1.763873 13 1 0 -0.601929 -2.464803 -0.759515 14 6 0 -0.484678 1.414314 -0.989935 15 1 0 -1.177333 1.093953 -1.762392 16 1 0 -0.600804 2.466518 -0.756660 17 16 0 -1.810961 -0.000147 0.370414 18 8 0 -1.422226 -0.001400 1.740244 19 8 0 -3.125771 0.000207 -0.180869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053819 0.7010603 0.6545606 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 337.7077734615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000065 0.000008 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) = 0.400176803606E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0001 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 0.000048721 -0.000015253 0.000029610 2 6 -0.000038918 -0.000010252 -0.000010327 3 6 -0.000031209 0.000013597 -0.000022952 4 6 0.000050331 0.000014571 0.000034005 5 6 -0.000037042 -0.000042465 -0.000018995 6 6 -0.000034296 0.000043550 -0.000018259 7 1 0.000003022 -0.000000387 -0.000003327 8 1 0.000002945 0.000000488 -0.000004334 9 1 -0.000001245 -0.000000765 0.000001299 10 1 -0.000001709 0.000000608 0.000001379 11 6 0.000030084 -0.000002218 -0.000017707 12 1 0.000005294 0.000004458 0.000004030 13 1 -0.000007269 0.000005621 0.000004406 14 6 0.000016966 -0.000028875 0.000018646 15 1 -0.000001893 0.000000233 -0.000004812 16 1 -0.000000999 0.000005153 -0.000007893 17 16 0.000005729 0.000009181 0.000008085 18 8 -0.000003314 0.000001204 0.000004441 19 8 -0.000005199 0.000001552 0.000002705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050331 RMS 0.000019206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047003 RMS 0.000008656 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04858 0.00479 0.00680 0.00843 0.00984 Eigenvalues --- 0.01060 0.01217 0.01654 0.01923 0.02175 Eigenvalues --- 0.02268 0.02450 0.02660 0.02908 0.03023 Eigenvalues --- 0.03411 0.03869 0.03968 0.04520 0.04781 Eigenvalues --- 0.05188 0.05281 0.05487 0.06378 0.10034 Eigenvalues --- 0.10953 0.11062 0.11077 0.13297 0.13391 Eigenvalues --- 0.15024 0.15379 0.16170 0.25680 0.25753 Eigenvalues --- 0.26228 0.26264 0.26738 0.27325 0.27715 Eigenvalues --- 0.28074 0.29785 0.35827 0.40454 0.46819 Eigenvalues --- 0.49454 0.50925 0.51619 0.52764 0.59054 Eigenvalues --- 0.68735 Eigenvectors required to have negative eigenvalues: R15 R18 D16 D23 D26 1 0.58299 0.55925 0.23044 -0.22584 -0.19826 D13 A31 R7 R5 R4 1 0.19768 -0.12465 -0.12362 -0.11676 0.09711 RFO step: Lambda0=6.963024036D-09 Lambda=-6.77224805D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023979 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75387 0.00002 0.00000 0.00007 0.00007 2.75393 R2 2.56049 -0.00005 0.00000 -0.00011 -0.00011 2.56038 R3 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75876 -0.00002 0.00000 -0.00010 -0.00010 2.75867 R5 2.59701 -0.00003 0.00000 0.00003 0.00003 2.59704 R6 2.75383 0.00002 0.00000 0.00010 0.00010 2.75394 R7 2.59708 -0.00002 0.00000 -0.00006 -0.00006 2.59702 R8 2.56050 -0.00005 0.00000 -0.00012 -0.00012 2.56038 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73622 0.00002 0.00000 0.00010 0.00010 2.73632 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05206 0.00000 0.00000 -0.00004 -0.00004 2.05202 R14 2.04850 0.00000 0.00000 -0.00004 -0.00004 2.04847 R15 4.47409 0.00001 0.00000 0.00080 0.00080 4.47490 R16 2.05198 0.00000 0.00000 0.00006 0.00006 2.05204 R17 2.04845 0.00000 0.00000 0.00004 0.00004 2.04848 R18 4.47601 -0.00001 0.00000 -0.00129 -0.00129 4.47472 R19 2.69082 0.00000 0.00000 0.00002 0.00002 2.69084 R20 2.69419 0.00000 0.00000 0.00002 0.00002 2.69421 A1 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A2 2.04454 0.00000 0.00000 -0.00002 -0.00002 2.04452 A3 2.11946 0.00000 0.00000 0.00003 0.00003 2.11950 A4 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A5 2.11847 0.00000 0.00000 0.00004 0.00004 2.11850 A6 2.09124 0.00000 0.00000 -0.00007 -0.00007 2.09117 A7 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05909 A8 2.09120 0.00000 0.00000 -0.00003 -0.00003 2.09117 A9 2.11847 0.00000 0.00000 0.00003 0.00003 2.11850 A10 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A11 2.04455 0.00000 0.00000 -0.00004 -0.00004 2.04451 A12 2.11945 0.00000 0.00000 0.00004 0.00004 2.11950 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.12271 0.00000 0.00000 0.00003 0.00003 2.12274 A15 2.05571 0.00000 0.00000 -0.00004 -0.00004 2.05567 A16 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A17 2.12271 0.00000 0.00000 0.00003 0.00003 2.12274 A18 2.05570 0.00000 0.00000 -0.00003 -0.00003 2.05567 A19 2.16694 0.00000 0.00000 -0.00003 -0.00003 2.16691 A20 2.11509 0.00000 0.00000 0.00009 0.00009 2.11519 A21 1.59462 0.00000 0.00000 -0.00021 -0.00021 1.59440 A22 1.95086 0.00000 0.00000 0.00007 0.00007 1.95093 A23 1.44628 0.00000 0.00000 -0.00017 -0.00017 1.44612 A24 1.97790 -0.00001 0.00000 -0.00002 -0.00002 1.97788 A25 2.16698 0.00000 0.00000 -0.00005 -0.00005 2.16693 A26 2.11519 0.00000 0.00000 -0.00002 -0.00002 2.11517 A27 1.59424 0.00000 0.00000 0.00020 0.00020 1.59445 A28 1.95102 0.00000 0.00000 -0.00013 -0.00013 1.95089 A29 1.44567 0.00001 0.00000 0.00045 0.00045 1.44612 A30 1.97804 0.00000 0.00000 -0.00007 -0.00007 1.97796 A31 1.27904 -0.00001 0.00000 -0.00001 -0.00001 1.27903 A32 1.98227 0.00001 0.00000 0.00007 0.00007 1.98235 A33 1.86924 0.00000 0.00000 0.00007 0.00007 1.86932 A34 1.98250 0.00001 0.00000 0.00000 0.00000 1.98250 A35 1.86938 0.00000 0.00000 0.00004 0.00004 1.86942 A36 2.24433 -0.00001 0.00000 -0.00012 -0.00012 2.24421 D1 0.02550 0.00000 0.00000 -0.00007 -0.00007 0.02543 D2 2.98514 0.00000 0.00000 -0.00015 -0.00015 2.98498 D3 -3.13322 0.00000 0.00000 -0.00009 -0.00009 -3.13331 D4 -0.17358 0.00000 0.00000 -0.00018 -0.00018 -0.17376 D5 -0.02614 0.00000 0.00000 0.00003 0.00003 -0.02610 D6 3.12055 0.00000 0.00000 0.00006 0.00006 3.12062 D7 3.13332 0.00000 0.00000 0.00006 0.00006 3.13337 D8 -0.00318 0.00000 0.00000 0.00009 0.00009 -0.00309 D9 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D10 2.96254 0.00000 0.00000 -0.00001 -0.00001 2.96253 D11 -2.96261 0.00000 0.00000 0.00013 0.00013 -2.96248 D12 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D13 2.68434 0.00000 0.00000 -0.00036 -0.00036 2.68398 D14 -0.09500 0.00001 0.00000 0.00036 0.00036 -0.09463 D15 -2.16341 0.00001 0.00000 0.00032 0.00032 -2.16309 D16 -0.64250 0.00000 0.00000 -0.00044 -0.00044 -0.64294 D17 2.86135 0.00001 0.00000 0.00029 0.00029 2.86164 D18 0.79294 0.00001 0.00000 0.00024 0.00024 0.79318 D19 -0.02546 0.00000 0.00000 -0.00001 -0.00001 -0.02547 D20 3.13322 0.00000 0.00000 0.00007 0.00007 3.13329 D21 -2.98509 0.00000 0.00000 0.00007 0.00007 -2.98502 D22 0.17360 0.00000 0.00000 0.00014 0.00014 0.17374 D23 0.64311 0.00000 0.00000 -0.00018 -0.00018 0.64293 D24 -2.86181 0.00001 0.00000 0.00030 0.00030 -2.86150 D25 -0.79333 0.00000 0.00000 0.00016 0.00016 -0.79316 D26 -2.68374 0.00000 0.00000 -0.00025 -0.00025 -2.68400 D27 0.09453 0.00000 0.00000 0.00023 0.00023 0.09476 D28 2.16301 -0.00001 0.00000 0.00009 0.00009 2.16310 D29 0.02614 0.00000 0.00000 -0.00003 -0.00003 0.02611 D30 -3.12056 0.00000 0.00000 -0.00004 -0.00004 -3.12060 D31 -3.13327 0.00000 0.00000 -0.00011 -0.00011 -3.13339 D32 0.00321 0.00000 0.00000 -0.00012 -0.00012 0.00309 D33 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D34 3.13667 0.00000 0.00000 -0.00001 -0.00001 3.13666 D35 -3.13669 0.00000 0.00000 0.00003 0.00003 -3.13666 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.87959 0.00000 0.00000 0.00008 0.00008 0.87967 D38 -1.02203 0.00000 0.00000 0.00010 0.00010 -1.02193 D39 2.68139 0.00000 0.00000 0.00011 0.00011 2.68150 D40 -1.28924 0.00000 0.00000 0.00007 0.00007 -1.28917 D41 3.09233 0.00000 0.00000 0.00008 0.00008 3.09242 D42 0.51257 0.00000 0.00000 0.00010 0.00010 0.51266 D43 3.06218 0.00000 0.00000 0.00006 0.00006 3.06225 D44 1.16057 0.00000 0.00000 0.00008 0.00008 1.16065 D45 -1.41920 0.00000 0.00000 0.00009 0.00009 -1.41911 D46 -0.87959 0.00000 0.00000 -0.00007 -0.00007 -0.87966 D47 1.02174 0.00000 0.00000 0.00001 0.00001 1.02175 D48 -2.68122 0.00000 0.00000 -0.00014 -0.00014 -2.68136 D49 1.28936 0.00000 0.00000 -0.00017 -0.00017 1.28919 D50 -3.09249 0.00000 0.00000 -0.00010 -0.00010 -3.09259 D51 -0.51227 0.00000 0.00000 -0.00024 -0.00024 -0.51251 D52 -3.06213 0.00000 0.00000 -0.00013 -0.00013 -3.06227 D53 -1.16080 0.00000 0.00000 -0.00006 -0.00006 -1.16086 D54 1.41942 0.00000 0.00000 -0.00020 -0.00020 1.41922 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001091 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-3.037957D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.355 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4599 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.355 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4479 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,17) 2.3676 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R17 R(14,16) 1.084 -DE/DX = 0.0 ! ! R18 R(14,17) 2.3686 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.4127 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1434 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4364 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9765 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.3791 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.819 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.978 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.817 -DE/DX = 0.0 ! ! A9 A(4,3,11) 121.3795 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4126 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.1443 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4357 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5937 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.6224 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7833 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.594 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.6224 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.783 -DE/DX = 0.0 ! ! A19 A(3,11,12) 124.1565 -DE/DX = 0.0 ! ! A20 A(3,11,13) 121.186 -DE/DX = 0.0 ! ! A21 A(3,11,17) 91.3649 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7762 -DE/DX = 0.0 ! ! A23 A(12,11,17) 82.8658 -DE/DX = 0.0 ! ! A24 A(13,11,17) 113.3255 -DE/DX = 0.0 ! ! A25 A(2,14,15) 124.1588 -DE/DX = 0.0 ! ! A26 A(2,14,16) 121.1913 -DE/DX = 0.0 ! ! A27 A(2,14,17) 91.3433 -DE/DX = 0.0 ! ! A28 A(15,14,16) 111.7854 -DE/DX = 0.0 ! ! A29 A(15,14,17) 82.8308 -DE/DX = 0.0 ! ! A30 A(16,14,17) 113.3333 -DE/DX = 0.0 ! ! A31 A(11,17,14) 73.2834 -DE/DX = 0.0 ! ! A32 A(11,17,18) 113.576 -DE/DX = 0.0 ! ! A33 A(11,17,19) 107.0998 -DE/DX = 0.0 ! ! A34 A(14,17,18) 113.5887 -DE/DX = 0.0 ! ! A35 A(14,17,19) 107.1074 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5907 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4608 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 171.0358 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.5204 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -9.9453 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4975 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 178.7945 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.5258 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.1822 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0016 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 169.7412 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -169.745 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) -0.0023 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 153.8013 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) -5.4429 -DE/DX = 0.0 ! ! D15 D(1,2,14,17) -123.9544 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) -36.8125 -DE/DX = 0.0 ! ! D17 D(3,2,14,16) 163.9433 -DE/DX = 0.0 ! ! D18 D(3,2,14,17) 45.4318 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -1.4587 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 179.5204 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -171.0328 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 9.9463 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 36.8472 -DE/DX = 0.0 ! ! D24 D(2,3,11,13) -163.9695 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) -45.4544 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -153.7672 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 5.4161 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) 123.9312 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 1.4977 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -178.7948 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.5234 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.1841 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0007 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.7182 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.7192 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0002 -DE/DX = 0.0 ! ! D37 D(3,11,17,14) 50.3967 -DE/DX = 0.0 ! ! D38 D(3,11,17,18) -58.5578 -DE/DX = 0.0 ! ! D39 D(3,11,17,19) 153.6324 -DE/DX = 0.0 ! ! D40 D(12,11,17,14) -73.8678 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) 177.1777 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) 29.3679 -DE/DX = 0.0 ! ! D43 D(13,11,17,14) 175.4501 -DE/DX = 0.0 ! ! D44 D(13,11,17,18) 66.4956 -DE/DX = 0.0 ! ! D45 D(13,11,17,19) -81.3143 -DE/DX = 0.0 ! ! D46 D(2,14,17,11) -50.397 -DE/DX = 0.0 ! ! D47 D(2,14,17,18) 58.5413 -DE/DX = 0.0 ! ! D48 D(2,14,17,19) -153.6227 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) 73.8748 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) -177.1869 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) -29.3509 -DE/DX = 0.0 ! ! D52 D(16,14,17,11) -175.4473 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) -66.509 -DE/DX = 0.0 ! ! D54 D(16,14,17,19) 81.327 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449572 -0.781234 -0.001934 2 6 0 -4.602387 -1.454764 -0.585933 3 6 0 -4.607840 -2.914555 -0.600501 4 6 0 -3.460148 -3.608224 -0.030193 5 6 0 -2.402245 -2.927571 0.473260 6 6 0 -2.396836 -1.479707 0.487738 7 1 0 -3.463292 0.308515 0.009096 8 1 0 -3.482019 -4.697844 -0.040917 9 1 0 -1.533994 -3.442801 0.882842 10 1 0 -1.524789 -0.979276 0.907482 11 6 0 -5.754308 -3.590237 -0.943727 12 1 0 -6.451546 -3.259252 -1.707596 13 1 0 -5.872550 -4.644504 -0.720919 14 6 0 -5.743681 -0.763796 -0.915551 15 1 0 -6.443573 -1.074458 -1.685442 16 1 0 -5.854295 0.286536 -0.671408 17 16 0 -7.063989 -2.186594 0.441912 18 8 0 -6.664365 -2.202167 1.808518 19 8 0 -8.383138 -2.176546 -0.098812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457284 0.000000 3 C 2.500185 1.459874 0.000000 4 C 2.827151 2.500190 1.457266 0.000000 5 C 2.435049 2.851609 2.453116 1.354958 0.000000 6 C 1.354953 2.453130 2.851594 2.435050 1.447946 7 H 1.089891 2.181914 3.474159 3.916937 3.437080 8 H 3.916938 3.474167 2.181909 1.089892 2.136388 9 H 3.396500 3.940131 3.453676 2.138005 1.089532 10 H 2.138002 3.453692 3.940117 3.396501 2.180443 11 C 3.753569 2.452587 1.374314 2.469420 3.699095 12 H 4.249906 2.816682 2.178010 3.447307 4.611180 13 H 4.616559 3.435983 2.146327 2.714897 4.051783 14 C 2.469400 1.374277 2.452582 3.753553 4.216149 15 H 3.447350 2.177962 2.816553 4.249782 4.942302 16 H 2.714962 2.146323 3.435936 4.616519 4.853596 17 S 3.903337 2.766139 2.765722 3.902767 4.720369 18 O 3.953692 3.247116 3.246562 3.952830 4.524908 19 O 5.127996 3.879734 3.879333 5.127401 6.054947 6 7 8 9 10 6 C 0.000000 7 H 2.136390 0.000000 8 H 3.437077 5.006643 0.000000 9 H 2.180445 4.307899 2.494647 0.000000 10 H 1.089534 2.494653 4.307895 2.463666 0.000000 11 C 4.216165 4.621352 2.684242 4.600994 5.304048 12 H 4.942362 4.960409 3.696681 5.561149 6.025767 13 H 4.853595 5.556064 2.485938 4.779039 5.915118 14 C 3.699071 2.684213 4.621346 5.304032 4.600971 15 H 4.611184 3.696776 4.960261 6.025704 5.561183 16 H 4.051821 2.486054 5.556010 5.915120 4.779100 17 S 4.720604 4.402036 4.401137 5.687998 5.688331 18 O 4.525286 4.448406 4.447037 5.358802 5.359345 19 O 6.055199 5.512899 5.511920 7.034047 7.034418 11 12 13 14 15 11 C 0.000000 12 H 1.085904 0.000000 13 H 1.084022 1.796577 0.000000 14 C 2.826602 2.712141 3.887722 0.000000 15 H 2.711894 2.184921 3.741871 1.085860 0.000000 16 H 3.887611 3.742059 4.931322 1.083991 1.796613 17 S 2.367589 2.479126 2.968674 2.368601 2.479395 18 O 3.214000 3.677741 3.604169 3.215139 3.678075 19 O 3.102121 2.737058 3.575036 3.103168 2.737499 16 17 18 19 16 H 0.000000 17 S 2.969716 0.000000 18 O 3.605536 1.423921 0.000000 19 O 3.576266 1.425706 2.567634 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 1.802099 1.413481 -0.057955 2 6 0 0.656283 0.730459 -0.644697 3 6 0 0.655901 -0.729414 -0.645453 4 6 0 1.801344 -1.413670 -0.059467 5 6 0 2.852871 -0.724616 0.445912 6 6 0 2.853251 0.723329 0.446691 7 1 0 1.784594 2.503231 -0.057377 8 1 0 1.783257 -2.503411 -0.060023 9 1 0 3.719563 -1.232933 0.867267 10 1 0 3.720211 1.230733 0.868597 11 6 0 -0.485487 -1.412288 -0.991369 12 1 0 -1.177714 -1.090967 -1.763873 13 1 0 -0.601929 -2.464803 -0.759515 14 6 0 -0.484678 1.414314 -0.989935 15 1 0 -1.177333 1.093953 -1.762392 16 1 0 -0.600804 2.466518 -0.756660 17 16 0 -1.810961 -0.000147 0.370414 18 8 0 -1.422226 -0.001400 1.740244 19 8 0 -3.125771 0.000207 -0.180869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053819 0.7010603 0.6545606 ********************************************************************** 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 -- -1.17909 -1.10951 -1.09180 -1.03166 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60120 -0.55494 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32947 -0.32939 Alpha virt. eigenvalues -- -0.05485 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18356 0.19662 Alpha virt. eigenvalues -- 0.19751 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30214 0.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10951 -1.09180 -1.03166 -0.99733 1 1 C 1S 0.01804 0.32675 -0.04904 0.17459 -0.38232 2 1PX -0.00965 -0.01730 -0.00022 0.15220 0.03738 3 1PY -0.00712 -0.11649 0.01665 -0.06362 0.00329 4 1PZ -0.00276 -0.00821 0.00172 0.06938 0.01757 5 2 C 1S 0.06062 0.41300 -0.05963 -0.25029 -0.30078 6 1PX -0.02541 0.02947 -0.00347 0.18555 -0.00031 7 1PY -0.01004 -0.06036 0.00581 0.02698 -0.20439 8 1PZ 0.00348 0.03331 0.00416 0.06584 -0.01907 9 3 C 1S 0.06066 0.41301 -0.05961 -0.25032 0.30073 10 1PX -0.02543 0.02950 -0.00347 0.18554 0.00022 11 1PY 0.01002 0.06030 -0.00582 -0.02713 -0.20442 12 1PZ 0.00350 0.03337 0.00416 0.06581 0.01887 13 4 C 1S 0.01806 0.32676 -0.04902 0.17457 0.38232 14 1PX -0.00965 -0.01724 -0.00023 0.15224 -0.03736 15 1PY 0.00713 0.11651 -0.01665 0.06346 0.00333 16 1PZ -0.00276 -0.00809 0.00170 0.06945 -0.01756 17 5 C 1S 0.00847 0.29620 -0.04784 0.38777 0.17278 18 1PX -0.00569 -0.09897 0.01417 -0.03794 -0.07635 19 1PY 0.00162 0.04483 -0.00724 0.06448 -0.11984 20 1PZ -0.00227 -0.04778 0.00738 -0.01975 -0.03671 21 6 C 1S 0.00847 0.29620 -0.04785 0.38778 -0.17274 22 1PX -0.00569 -0.09899 0.01418 -0.03797 0.07629 23 1PY -0.00161 -0.04473 0.00723 -0.06443 -0.11993 24 1PZ -0.00227 -0.04783 0.00739 -0.01982 0.03658 25 7 H 1S 0.00608 0.09961 -0.01540 0.04583 -0.17473 26 8 H 1S 0.00608 0.09961 -0.01539 0.04582 0.17473 27 9 H 1S 0.00150 0.08382 -0.01418 0.14412 0.06973 28 10 H 1S 0.00150 0.08382 -0.01418 0.14413 -0.06972 29 11 C 1S 0.06753 0.19933 -0.05042 -0.31644 0.30273 30 1PX -0.00852 0.08854 0.00022 -0.05481 0.09978 31 1PY 0.02723 0.06514 -0.01344 -0.07966 -0.00188 32 1PZ 0.01851 0.02937 0.00668 -0.00874 0.03427 33 12 H 1S 0.03845 0.06962 -0.03632 -0.14305 0.09385 34 13 H 1S 0.02310 0.06507 -0.01686 -0.10631 0.14078 35 14 C 1S 0.06742 0.19933 -0.05042 -0.31640 -0.30277 36 1PX -0.00850 0.08850 0.00020 -0.05475 -0.09980 37 1PY -0.02722 -0.06522 0.01343 0.07970 -0.00177 38 1PZ 0.01844 0.02931 0.00667 -0.00866 -0.03429 39 15 H 1S 0.03842 0.06963 -0.03630 -0.14305 -0.09386 40 16 H 1S 0.02305 0.06506 -0.01686 -0.10629 -0.14079 41 17 S 1S 0.63390 -0.02776 -0.00742 -0.02250 0.00001 42 1PX -0.15144 0.12076 0.30227 -0.09626 0.00004 43 1PY -0.00019 -0.00002 -0.00030 -0.00002 -0.04853 44 1PZ 0.14316 0.00146 0.36671 0.07495 -0.00009 45 1D 0 0.04156 0.00558 0.07699 0.00423 0.00000 46 1D+1 0.07307 -0.01519 -0.00933 0.01605 -0.00001 47 1D-1 -0.00011 0.00000 -0.00009 -0.00002 0.00366 48 1D+2 0.05202 -0.01259 -0.04376 0.00717 0.00000 49 1D-2 -0.00006 0.00001 0.00000 -0.00001 -0.00447 50 18 O 1S 0.44563 0.02147 0.58785 0.06687 -0.00007 51 1PX -0.09691 0.01911 -0.02873 -0.02636 0.00002 52 1PY 0.00021 0.00000 0.00017 0.00002 -0.01148 53 1PZ -0.24613 -0.00878 -0.18223 -0.00623 0.00000 54 19 O 1S 0.42851 -0.15836 -0.57014 0.08782 -0.00003 55 1PX 0.22780 -0.04863 -0.17942 0.00866 0.00000 56 1PY -0.00010 0.00002 0.00002 -0.00001 -0.01147 57 1PZ 0.12381 -0.03188 -0.04362 0.03046 -0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73674 -0.73125 1 1 C 1S 0.28204 -0.18686 -0.29077 0.12666 0.03932 2 1PX 0.16705 0.14965 -0.01812 -0.26165 0.01150 3 1PY -0.01307 0.01746 -0.19786 0.01182 -0.01231 4 1PZ 0.07691 0.07981 -0.01366 -0.13096 0.01587 5 2 C 1S -0.13119 -0.19798 0.20641 0.21127 -0.03004 6 1PX 0.15855 -0.21371 -0.04192 0.13370 0.03320 7 1PY -0.08671 0.07084 -0.31043 0.12583 -0.04786 8 1PZ 0.05861 -0.08258 -0.03380 0.06296 0.05905 9 3 C 1S 0.13112 -0.19805 0.20644 -0.21139 -0.02906 10 1PX -0.15861 -0.21372 -0.04176 -0.13344 0.03390 11 1PY -0.08657 -0.07060 0.31047 0.12623 0.04721 12 1PZ -0.05870 -0.08264 -0.03348 -0.06253 0.05946 13 4 C 1S -0.28206 -0.18683 -0.29077 -0.12647 0.03997 14 1PX -0.16702 0.14970 -0.01804 0.26169 0.01025 15 1PY -0.01290 -0.01762 0.19788 0.01162 0.01223 16 1PZ -0.07690 0.07982 -0.01346 0.13104 0.01526 17 5 C 1S -0.28035 0.29491 0.10215 0.24436 -0.03442 18 1PX 0.06415 0.15319 0.10918 0.06739 -0.05696 19 1PY 0.18572 0.11608 0.20256 -0.15096 -0.03087 20 1PZ 0.03193 0.07642 0.05062 0.03370 -0.02291 21 6 C 1S 0.28041 0.29485 0.10218 -0.24453 -0.03325 22 1PX -0.06403 0.15313 0.10907 -0.06774 -0.05659 23 1PY 0.18577 -0.11628 -0.20265 -0.15075 0.03165 24 1PZ -0.03172 0.07630 0.05040 -0.03398 -0.02270 25 7 H 1S 0.11678 -0.07306 -0.24978 0.06684 0.00908 26 8 H 1S -0.11678 -0.07304 -0.24978 -0.06681 0.00942 27 9 H 1S -0.13796 0.18818 0.05351 0.19391 -0.04045 28 10 H 1S 0.13799 0.18814 0.05353 -0.19411 -0.03951 29 11 C 1S 0.35977 0.28077 -0.16837 0.24316 -0.08895 30 1PX 0.03074 -0.10640 0.06147 -0.20072 -0.06950 31 1PY -0.00316 -0.00998 0.17412 -0.06859 0.05518 32 1PZ 0.00221 -0.04934 0.01193 -0.08756 0.04809 33 12 H 1S 0.14829 0.19271 -0.08305 0.20657 -0.02140 34 13 H 1S 0.16440 0.13487 -0.18090 0.15831 -0.06312 35 14 C 1S -0.35975 0.28084 -0.16838 -0.24365 -0.08767 36 1PX -0.03077 -0.10638 0.06137 0.20039 -0.07040 37 1PY -0.00312 0.01009 -0.17416 -0.06905 -0.05478 38 1PZ -0.00224 -0.04932 0.01171 0.08770 0.04747 39 15 H 1S -0.14827 0.19274 -0.08303 -0.20673 -0.02031 40 16 H 1S -0.16439 0.13491 -0.18089 -0.15865 -0.06226 41 17 S 1S 0.00005 0.09478 -0.00697 0.00125 0.50447 42 1PX 0.00007 0.08009 0.00409 0.00021 0.06770 43 1PY -0.06996 0.00000 0.00005 -0.09162 0.00028 44 1PZ -0.00012 -0.07202 0.00409 -0.00027 -0.05749 45 1D 0 0.00000 0.00157 -0.00217 -0.00001 -0.00671 46 1D+1 -0.00002 -0.01224 0.00061 -0.00003 -0.00939 47 1D-1 0.00591 0.00001 0.00000 0.00685 0.00000 48 1D+2 0.00000 -0.01093 0.00657 -0.00003 -0.00919 49 1D-2 -0.00545 0.00001 0.00000 -0.00141 0.00001 50 18 O 1S -0.00008 -0.06140 -0.00523 -0.00122 -0.49784 51 1PX 0.00002 0.01719 0.00462 -0.00012 -0.05772 52 1PY -0.01825 0.00000 0.00003 -0.03524 0.00034 53 1PZ -0.00002 -0.02297 -0.00206 -0.00070 -0.28198 54 19 O 1S -0.00009 -0.12085 0.02813 -0.00125 -0.49637 55 1PX 0.00001 0.02793 -0.00614 0.00066 0.26849 56 1PY -0.02048 0.00000 0.00002 -0.04506 0.00005 57 1PZ -0.00004 -0.02671 0.00337 0.00016 0.09330 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61988 -0.60120 -0.55494 -0.55255 1 1 C 1S 0.01670 0.07900 0.18145 -0.00943 0.01519 2 1PX -0.04762 0.24751 -0.02732 0.03378 -0.01228 3 1PY 0.28503 0.10188 0.21384 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1.13179 32 1PZ 1.08881 33 12 H 1S 0.82427 34 13 H 1S 0.83411 35 14 C 1S 1.13337 36 1PX 1.05872 37 1PY 1.13163 38 1PZ 1.08881 39 15 H 1S 0.82431 40 16 H 1S 0.83413 41 17 S 1S 1.80183 42 1PX 0.81614 43 1PY 0.75529 44 1PZ 0.80750 45 1D 0 0.10739 46 1D+1 0.20231 47 1D-1 0.05507 48 1D+2 0.06768 49 1D-2 0.04649 50 18 O 1S 1.87480 51 1PX 1.66811 52 1PY 1.63615 53 1PZ 1.46482 54 19 O 1S 1.87419 55 1PX 1.51527 56 1PY 1.64439 57 1PZ 1.63900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172157 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948816 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948743 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172193 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125536 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 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0.000000 0.000000 0.000000 8 H 0.000000 0.844512 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849775 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412706 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824274 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834110 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412532 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824311 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834128 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659699 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643878 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672849 Mulliken charges: 1 1 C -0.172157 2 C 0.051184 3 C 0.051257 4 C -0.172193 5 C -0.125494 6 C -0.125536 7 H 0.155483 8 H 0.155488 9 H 0.150225 10 H 0.150227 11 C -0.412706 12 H 0.175726 13 H 0.165890 14 C -0.412532 15 H 0.175689 16 H 0.165872 17 S 1.340301 18 O -0.643878 19 O -0.672849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016674 2 C 0.051184 3 C 0.051257 4 C -0.016705 5 C 0.024731 6 C 0.024691 11 C -0.071089 14 C -0.070971 17 S 1.340301 18 O -0.643878 19 O -0.672849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2227 Y= 0.0022 Z= -1.9520 Tot= 3.7678 N-N= 3.377077734615D+02 E-N=-6.035146465537D+02 KE=-3.434115327971D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179092 -0.911273 2 O -1.109508 -1.101010 3 O -1.091803 -0.871286 4 O -1.031656 -1.024879 5 O -0.997334 -1.002867 6 O -0.910136 -0.910244 7 O -0.858971 -0.859473 8 O -0.782179 -0.777059 9 O -0.736736 -0.735605 10 O -0.731249 -0.607858 11 O -0.640867 -0.624412 12 O -0.619885 -0.575828 13 O -0.601198 -0.606868 14 O -0.554945 -0.472037 15 O -0.552547 -0.403020 16 O -0.541595 -0.426813 17 O -0.537172 -0.519987 18 O -0.532714 -0.426765 19 O -0.521928 -0.533828 20 O -0.512253 -0.481294 21 O -0.481920 -0.442147 22 O -0.466792 -0.448288 23 O -0.443619 -0.438849 24 O -0.435141 -0.269254 25 O -0.431660 -0.268677 26 O -0.415208 -0.381820 27 O -0.398902 -0.404882 28 O -0.329474 -0.307485 29 O -0.329390 -0.336767 30 V -0.054847 -0.293522 31 V -0.015583 -0.176822 32 V 0.016249 -0.263513 33 V 0.027781 -0.230588 34 V 0.046730 -0.097479 35 V 0.082052 -0.238587 36 V 0.102054 -0.037313 37 V 0.130769 -0.214238 38 V 0.134071 -0.206920 39 V 0.148561 -0.229276 40 V 0.159661 -0.195974 41 V 0.169935 -0.217935 42 V 0.175796 -0.197591 43 V 0.183562 -0.207562 44 V 0.196622 -0.235364 45 V 0.197511 -0.222738 46 V 0.201916 -0.240596 47 V 0.204244 -0.244145 48 V 0.208174 -0.268421 49 V 0.213879 -0.230405 50 V 0.215099 -0.230327 51 V 0.215317 -0.232413 52 V 0.220597 -0.224953 53 V 0.289552 -0.077366 54 V 0.292959 -0.123733 55 V 0.301241 -0.085605 56 V 0.302136 -0.106758 57 V 0.337437 -0.036243 Total kinetic energy from orbitals=-3.434115327971D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C8H8O2S1|JH6215|15-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.4495723911 ,-0.7812338932,-0.0019341849|C,-4.6023866805,-1.4547638093,-0.58593301 93|C,-4.6078398622,-2.9145549349,-0.6005008045|C,-3.4601476777,-3.6082 241842,-0.0301931741|C,-2.4022449575,-2.9275706812,0.473259594|C,-2.39 68358399,-1.4797073258,0.4877378475|H,-3.463291572,0.308514924,0.00909 63278|H,-3.4820188294,-4.6978436928,-0.0409170812|H,-1.5339938413,-3.4 428014548,0.8828423352|H,-1.524788578,-0.9792755523,0.9074820325|C,-5. 7543075914,-3.5902369921,-0.943727075|H,-6.4515458024,-3.2592522464,-1 .7075956931|H,-5.8725504972,-4.6445041418,-0.7209194318|C,-5.743681475 1,-0.7637957543,-0.9155505491|H,-6.4435729817,-1.0744582584,-1.6854423 089|H,-5.8542947236,0.2865355395,-0.6714079335|S,-7.0639887949,-2.1865 938298,0.4419124864|O,-6.6643653775,-2.2021668627,1.8085179336|O,-8.38 31376465,-2.1765455795,-0.0988123015||Version=EM64W-G09RevD.01|State=1 -A|HF=0.0040018|RMSD=5.289e-009|RMSF=1.921e-005|Dipole=1.2617585,0.003 8439,-0.7780595|PG=C01 [X(C8H8O2S1)]||@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 18:15:33 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\TS1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.4495723911,-0.7812338932,-0.0019341849 C,0,-4.6023866805,-1.4547638093,-0.5859330193 C,0,-4.6078398622,-2.9145549349,-0.6005008045 C,0,-3.4601476777,-3.6082241842,-0.0301931741 C,0,-2.4022449575,-2.9275706812,0.473259594 C,0,-2.3968358399,-1.4797073258,0.4877378475 H,0,-3.463291572,0.308514924,0.0090963278 H,0,-3.4820188294,-4.6978436928,-0.0409170812 H,0,-1.5339938413,-3.4428014548,0.8828423352 H,0,-1.524788578,-0.9792755523,0.9074820325 C,0,-5.7543075914,-3.5902369921,-0.943727075 H,0,-6.4515458024,-3.2592522464,-1.7075956931 H,0,-5.8725504972,-4.6445041418,-0.7209194318 C,0,-5.7436814751,-0.7637957543,-0.9155505491 H,0,-6.4435729817,-1.0744582584,-1.6854423089 H,0,-5.8542947236,0.2865355395,-0.6714079335 S,0,-7.0639887949,-2.1865938298,0.4419124864 O,0,-6.6643653775,-2.2021668627,1.8085179336 O,0,-8.3831376465,-2.1765455795,-0.0988123015 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.355 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4599 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4573 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.355 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4479 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.084 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.3676 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.084 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.3686 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.4127 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.1434 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4364 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9765 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.3791 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 119.819 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.978 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 119.817 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 121.3795 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.4126 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.1443 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4357 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5937 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.6224 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.7833 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.594 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.6224 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.783 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 124.1565 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 121.186 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 91.3649 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.7762 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 82.8658 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 113.3255 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 124.1588 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 121.1913 calculate D2E/DX2 analytically ! ! A27 A(2,14,17) 91.3433 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 111.7854 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 82.8308 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 113.3333 calculate D2E/DX2 analytically ! ! A31 A(11,17,14) 73.2834 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 113.576 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 107.0998 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 113.5887 calculate D2E/DX2 analytically ! ! A35 A(14,17,19) 107.1074 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 128.5907 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4608 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 171.0358 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.5204 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -9.9453 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4975 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 178.7945 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.5258 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.1822 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0016 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 169.7412 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -169.745 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) -0.0023 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) 153.8013 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) -5.4429 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,17) -123.9544 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,15) -36.8125 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,16) 163.9433 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,17) 45.4318 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -1.4587 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 179.5204 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) -171.0328 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 9.9463 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) 36.8472 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,13) -163.9695 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,17) -45.4544 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -153.7672 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) 5.4161 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,17) 123.9312 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 1.4977 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -178.7948 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.5234 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.1841 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0007 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.7182 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.7192 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0002 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,14) 50.3967 calculate D2E/DX2 analytically ! ! D38 D(3,11,17,18) -58.5578 calculate D2E/DX2 analytically ! ! D39 D(3,11,17,19) 153.6324 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,14) -73.8678 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,18) 177.1777 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,19) 29.3679 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,14) 175.4501 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,18) 66.4956 calculate D2E/DX2 analytically ! ! D45 D(13,11,17,19) -81.3143 calculate D2E/DX2 analytically ! ! D46 D(2,14,17,11) -50.397 calculate D2E/DX2 analytically ! ! D47 D(2,14,17,18) 58.5413 calculate D2E/DX2 analytically ! ! D48 D(2,14,17,19) -153.6227 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) 73.8748 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) -177.1869 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) -29.3509 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,11) -175.4473 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) -66.509 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) 81.327 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449572 -0.781234 -0.001934 2 6 0 -4.602387 -1.454764 -0.585933 3 6 0 -4.607840 -2.914555 -0.600501 4 6 0 -3.460148 -3.608224 -0.030193 5 6 0 -2.402245 -2.927571 0.473260 6 6 0 -2.396836 -1.479707 0.487738 7 1 0 -3.463292 0.308515 0.009096 8 1 0 -3.482019 -4.697844 -0.040917 9 1 0 -1.533994 -3.442801 0.882842 10 1 0 -1.524789 -0.979276 0.907482 11 6 0 -5.754308 -3.590237 -0.943727 12 1 0 -6.451546 -3.259252 -1.707596 13 1 0 -5.872550 -4.644504 -0.720919 14 6 0 -5.743681 -0.763796 -0.915551 15 1 0 -6.443573 -1.074458 -1.685442 16 1 0 -5.854295 0.286536 -0.671408 17 16 0 -7.063989 -2.186594 0.441912 18 8 0 -6.664365 -2.202167 1.808518 19 8 0 -8.383138 -2.176546 -0.098812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457284 0.000000 3 C 2.500185 1.459874 0.000000 4 C 2.827151 2.500190 1.457266 0.000000 5 C 2.435049 2.851609 2.453116 1.354958 0.000000 6 C 1.354953 2.453130 2.851594 2.435050 1.447946 7 H 1.089891 2.181914 3.474159 3.916937 3.437080 8 H 3.916938 3.474167 2.181909 1.089892 2.136388 9 H 3.396500 3.940131 3.453676 2.138005 1.089532 10 H 2.138002 3.453692 3.940117 3.396501 2.180443 11 C 3.753569 2.452587 1.374314 2.469420 3.699095 12 H 4.249906 2.816682 2.178010 3.447307 4.611180 13 H 4.616559 3.435983 2.146327 2.714897 4.051783 14 C 2.469400 1.374277 2.452582 3.753553 4.216149 15 H 3.447350 2.177962 2.816553 4.249782 4.942302 16 H 2.714962 2.146323 3.435936 4.616519 4.853596 17 S 3.903337 2.766139 2.765722 3.902767 4.720369 18 O 3.953692 3.247116 3.246562 3.952830 4.524908 19 O 5.127996 3.879734 3.879333 5.127401 6.054947 6 7 8 9 10 6 C 0.000000 7 H 2.136390 0.000000 8 H 3.437077 5.006643 0.000000 9 H 2.180445 4.307899 2.494647 0.000000 10 H 1.089534 2.494653 4.307895 2.463666 0.000000 11 C 4.216165 4.621352 2.684242 4.600994 5.304048 12 H 4.942362 4.960409 3.696681 5.561149 6.025767 13 H 4.853595 5.556064 2.485938 4.779039 5.915118 14 C 3.699071 2.684213 4.621346 5.304032 4.600971 15 H 4.611184 3.696776 4.960261 6.025704 5.561183 16 H 4.051821 2.486054 5.556010 5.915120 4.779100 17 S 4.720604 4.402036 4.401137 5.687998 5.688331 18 O 4.525286 4.448406 4.447037 5.358802 5.359345 19 O 6.055199 5.512899 5.511920 7.034047 7.034418 11 12 13 14 15 11 C 0.000000 12 H 1.085904 0.000000 13 H 1.084022 1.796577 0.000000 14 C 2.826602 2.712141 3.887722 0.000000 15 H 2.711894 2.184921 3.741871 1.085860 0.000000 16 H 3.887611 3.742059 4.931322 1.083991 1.796613 17 S 2.367589 2.479126 2.968674 2.368601 2.479395 18 O 3.214000 3.677741 3.604169 3.215139 3.678075 19 O 3.102121 2.737058 3.575036 3.103168 2.737499 16 17 18 19 16 H 0.000000 17 S 2.969716 0.000000 18 O 3.605536 1.423921 0.000000 19 O 3.576266 1.425706 2.567634 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 1.802099 1.413481 -0.057955 2 6 0 0.656283 0.730459 -0.644697 3 6 0 0.655901 -0.729414 -0.645453 4 6 0 1.801344 -1.413670 -0.059467 5 6 0 2.852871 -0.724616 0.445912 6 6 0 2.853251 0.723329 0.446691 7 1 0 1.784594 2.503231 -0.057377 8 1 0 1.783257 -2.503411 -0.060023 9 1 0 3.719563 -1.232933 0.867267 10 1 0 3.720211 1.230733 0.868597 11 6 0 -0.485487 -1.412288 -0.991369 12 1 0 -1.177714 -1.090967 -1.763873 13 1 0 -0.601929 -2.464803 -0.759515 14 6 0 -0.484678 1.414314 -0.989935 15 1 0 -1.177333 1.093953 -1.762392 16 1 0 -0.600804 2.466518 -0.756660 17 16 0 -1.810961 -0.000147 0.370414 18 8 0 -1.422226 -0.001400 1.740244 19 8 0 -3.125771 0.000207 -0.180869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053819 0.7010603 0.6545606 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.405473158170 2.671091958256 -0.109519810562 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 1.240195170647 1.380368151945 -1.218300702964 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 1.239472415453 -1.378393426896 -1.219729084767 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 3.404046224043 -2.671448794287 -0.112375815564 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 5.391145401854 -1.369326671941 0.842650794325 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 5.391862737635 1.366893942872 0.844123254933 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 3.372393324528 4.730421486353 -0.108427351653 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.369867151406 -4.730761823894 -0.113426789259 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 7.028956113149 -2.329905540691 1.638896197064 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.030179789607 2.325748241956 1.641411208954 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -0.917436826682 -2.668836688161 -1.873416589708 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 33 - 33 -2.225557634002 -2.061629132510 -3.333236178027 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 34 - 34 -1.137480428705 -4.657802449121 -1.435274956446 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 C14 Shell 14 SP 6 bf 35 - 38 -0.915909074865 2.672665415244 -1.870705793734 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -2.224837750152 2.067271880355 -3.330438872351 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -1.135354586857 4.661043863796 -1.429880203756 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -3.422219762018 -0.000277398587 0.699980393144 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -2.687617786052 -0.002646011389 3.288584932492 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.906850341976 0.000392077508 -0.341793289565 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7077734615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Cheletropic\TS1.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) = 0.400176803322E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 1.0001 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=3.33D-01 Max=5.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=8.89D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.57D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.41D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.88D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.32D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.33D-08 Max=3.26D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=7.81D-09 Max=8.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.98 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 -- -1.17909 -1.10951 -1.09180 -1.03166 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60120 -0.55494 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32947 -0.32939 Alpha virt. eigenvalues -- -0.05485 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18356 0.19662 Alpha virt. eigenvalues -- 0.19751 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30214 0.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10951 -1.09180 -1.03166 -0.99733 1 1 C 1S 0.01804 0.32675 -0.04904 0.17459 -0.38232 2 1PX -0.00965 -0.01730 -0.00022 0.15220 0.03738 3 1PY -0.00712 -0.11649 0.01665 -0.06362 0.00329 4 1PZ -0.00276 -0.00821 0.00172 0.06938 0.01757 5 2 C 1S 0.06062 0.41300 -0.05963 -0.25029 -0.30078 6 1PX -0.02541 0.02947 -0.00347 0.18555 -0.00031 7 1PY -0.01004 -0.06036 0.00581 0.02698 -0.20439 8 1PZ 0.00348 0.03331 0.00416 0.06584 -0.01907 9 3 C 1S 0.06066 0.41301 -0.05961 -0.25032 0.30073 10 1PX -0.02543 0.02950 -0.00347 0.18554 0.00022 11 1PY 0.01002 0.06030 -0.00582 -0.02713 -0.20442 12 1PZ 0.00350 0.03337 0.00416 0.06581 0.01887 13 4 C 1S 0.01806 0.32676 -0.04902 0.17457 0.38232 14 1PX -0.00965 -0.01724 -0.00023 0.15224 -0.03736 15 1PY 0.00713 0.11651 -0.01665 0.06346 0.00333 16 1PZ -0.00276 -0.00809 0.00170 0.06945 -0.01756 17 5 C 1S 0.00847 0.29620 -0.04784 0.38777 0.17278 18 1PX -0.00569 -0.09897 0.01417 -0.03794 -0.07635 19 1PY 0.00162 0.04483 -0.00724 0.06448 -0.11984 20 1PZ -0.00227 -0.04778 0.00738 -0.01975 -0.03671 21 6 C 1S 0.00847 0.29620 -0.04785 0.38778 -0.17274 22 1PX -0.00569 -0.09899 0.01418 -0.03797 0.07629 23 1PY -0.00161 -0.04473 0.00723 -0.06443 -0.11993 24 1PZ -0.00227 -0.04783 0.00739 -0.01982 0.03658 25 7 H 1S 0.00608 0.09961 -0.01540 0.04583 -0.17473 26 8 H 1S 0.00608 0.09961 -0.01539 0.04582 0.17473 27 9 H 1S 0.00150 0.08382 -0.01418 0.14412 0.06973 28 10 H 1S 0.00150 0.08382 -0.01418 0.14413 -0.06972 29 11 C 1S 0.06753 0.19933 -0.05042 -0.31644 0.30273 30 1PX -0.00852 0.08854 0.00022 -0.05481 0.09978 31 1PY 0.02723 0.06514 -0.01344 -0.07966 -0.00188 32 1PZ 0.01851 0.02937 0.00668 -0.00874 0.03427 33 12 H 1S 0.03845 0.06962 -0.03632 -0.14305 0.09385 34 13 H 1S 0.02310 0.06507 -0.01686 -0.10631 0.14078 35 14 C 1S 0.06742 0.19933 -0.05042 -0.31640 -0.30277 36 1PX -0.00850 0.08850 0.00020 -0.05475 -0.09980 37 1PY -0.02722 -0.06522 0.01343 0.07970 -0.00177 38 1PZ 0.01844 0.02931 0.00667 -0.00866 -0.03429 39 15 H 1S 0.03842 0.06963 -0.03630 -0.14305 -0.09386 40 16 H 1S 0.02305 0.06506 -0.01686 -0.10629 -0.14079 41 17 S 1S 0.63390 -0.02776 -0.00742 -0.02250 0.00001 42 1PX -0.15144 0.12076 0.30227 -0.09626 0.00004 43 1PY -0.00019 -0.00002 -0.00030 -0.00002 -0.04853 44 1PZ 0.14316 0.00146 0.36671 0.07495 -0.00009 45 1D 0 0.04156 0.00558 0.07699 0.00423 0.00000 46 1D+1 0.07307 -0.01519 -0.00933 0.01605 -0.00001 47 1D-1 -0.00011 0.00000 -0.00009 -0.00002 0.00366 48 1D+2 0.05202 -0.01259 -0.04376 0.00717 0.00000 49 1D-2 -0.00006 0.00001 0.00000 -0.00001 -0.00447 50 18 O 1S 0.44563 0.02147 0.58785 0.06687 -0.00007 51 1PX -0.09691 0.01911 -0.02873 -0.02636 0.00002 52 1PY 0.00021 0.00000 0.00017 0.00002 -0.01148 53 1PZ -0.24613 -0.00878 -0.18223 -0.00623 0.00000 54 19 O 1S 0.42851 -0.15836 -0.57014 0.08782 -0.00003 55 1PX 0.22780 -0.04863 -0.17942 0.00866 0.00000 56 1PY -0.00010 0.00002 0.00002 -0.00001 -0.01147 57 1PZ 0.12381 -0.03188 -0.04362 0.03046 -0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73674 -0.73125 1 1 C 1S 0.28204 -0.18686 -0.29077 0.12666 0.03932 2 1PX 0.16705 0.14965 -0.01812 -0.26165 0.01150 3 1PY -0.01307 0.01746 -0.19786 0.01182 -0.01231 4 1PZ 0.07691 0.07981 -0.01366 -0.13096 0.01587 5 2 C 1S -0.13119 -0.19798 0.20641 0.21127 -0.03004 6 1PX 0.15855 -0.21371 -0.04192 0.13370 0.03320 7 1PY -0.08671 0.07084 -0.31043 0.12583 -0.04786 8 1PZ 0.05861 -0.08258 -0.03380 0.06296 0.05905 9 3 C 1S 0.13112 -0.19805 0.20644 -0.21139 -0.02906 10 1PX -0.15861 -0.21372 -0.04176 -0.13344 0.03390 11 1PY -0.08657 -0.07060 0.31047 0.12623 0.04721 12 1PZ -0.05870 -0.08264 -0.03348 -0.06253 0.05946 13 4 C 1S -0.28206 -0.18683 -0.29077 -0.12647 0.03997 14 1PX -0.16702 0.14970 -0.01804 0.26169 0.01025 15 1PY -0.01290 -0.01762 0.19788 0.01162 0.01223 16 1PZ -0.07690 0.07982 -0.01346 0.13104 0.01526 17 5 C 1S -0.28035 0.29491 0.10215 0.24436 -0.03442 18 1PX 0.06415 0.15319 0.10918 0.06739 -0.05696 19 1PY 0.18572 0.11608 0.20256 -0.15096 -0.03087 20 1PZ 0.03193 0.07642 0.05062 0.03370 -0.02291 21 6 C 1S 0.28041 0.29485 0.10218 -0.24453 -0.03325 22 1PX -0.06403 0.15313 0.10907 -0.06774 -0.05659 23 1PY 0.18577 -0.11628 -0.20265 -0.15075 0.03165 24 1PZ -0.03172 0.07630 0.05040 -0.03398 -0.02270 25 7 H 1S 0.11678 -0.07306 -0.24978 0.06684 0.00908 26 8 H 1S -0.11678 -0.07304 -0.24978 -0.06681 0.00942 27 9 H 1S -0.13796 0.18818 0.05351 0.19391 -0.04045 28 10 H 1S 0.13799 0.18814 0.05353 -0.19411 -0.03951 29 11 C 1S 0.35977 0.28077 -0.16837 0.24316 -0.08895 30 1PX 0.03074 -0.10640 0.06147 -0.20072 -0.06950 31 1PY -0.00316 -0.00998 0.17412 -0.06859 0.05518 32 1PZ 0.00221 -0.04934 0.01193 -0.08756 0.04809 33 12 H 1S 0.14829 0.19271 -0.08305 0.20657 -0.02140 34 13 H 1S 0.16440 0.13487 -0.18090 0.15831 -0.06312 35 14 C 1S -0.35975 0.28084 -0.16838 -0.24365 -0.08767 36 1PX -0.03077 -0.10638 0.06137 0.20039 -0.07040 37 1PY -0.00312 0.01009 -0.17416 -0.06905 -0.05478 38 1PZ -0.00224 -0.04932 0.01171 0.08770 0.04747 39 15 H 1S -0.14827 0.19274 -0.08303 -0.20673 -0.02031 40 16 H 1S -0.16439 0.13491 -0.18089 -0.15865 -0.06226 41 17 S 1S 0.00005 0.09478 -0.00697 0.00125 0.50447 42 1PX 0.00007 0.08009 0.00409 0.00021 0.06770 43 1PY -0.06996 0.00000 0.00005 -0.09162 0.00028 44 1PZ -0.00012 -0.07202 0.00409 -0.00027 -0.05749 45 1D 0 0.00000 0.00157 -0.00217 -0.00001 -0.00671 46 1D+1 -0.00002 -0.01224 0.00061 -0.00003 -0.00939 47 1D-1 0.00591 0.00001 0.00000 0.00685 0.00000 48 1D+2 0.00000 -0.01093 0.00657 -0.00003 -0.00919 49 1D-2 -0.00545 0.00001 0.00000 -0.00141 0.00001 50 18 O 1S -0.00008 -0.06140 -0.00523 -0.00122 -0.49784 51 1PX 0.00002 0.01719 0.00462 -0.00012 -0.05772 52 1PY -0.01825 0.00000 0.00003 -0.03524 0.00034 53 1PZ -0.00002 -0.02297 -0.00206 -0.00070 -0.28198 54 19 O 1S -0.00009 -0.12085 0.02813 -0.00125 -0.49637 55 1PX 0.00001 0.02793 -0.00614 0.00066 0.26849 56 1PY -0.02048 0.00000 0.00002 -0.04506 0.00005 57 1PZ -0.00004 -0.02671 0.00337 0.00016 0.09330 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61988 -0.60120 -0.55494 -0.55255 1 1 C 1S 0.01670 0.07900 0.18145 -0.00943 0.01519 2 1PX -0.04762 0.24751 -0.02732 0.03378 -0.01228 3 1PY 0.28503 0.10188 0.21384 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1PZ 0.00000 0.00000 0.00000 0.80750 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.10739 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.20231 47 1D-1 0.00000 0.05507 48 1D+2 0.00000 0.00000 0.06768 49 1D-2 0.00000 0.00000 0.00000 0.04649 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87480 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.66811 52 1PY 0.00000 1.63615 53 1PZ 0.00000 0.00000 1.46482 54 19 O 1S 0.00000 0.00000 0.00000 1.87419 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51527 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.64439 57 1PZ 0.00000 1.63900 Gross orbital populations: 1 1 1 C 1S 1.11070 2 1PX 0.98470 3 1PY 1.07193 4 1PZ 1.00484 5 2 C 1S 1.08973 6 1PX 0.94270 7 1PY 0.95305 8 1PZ 0.96334 9 3 C 1S 1.08973 10 1PX 0.94266 11 1PY 0.95304 12 1PZ 0.96331 13 4 C 1S 1.11069 14 1PX 0.98471 15 1PY 1.07192 16 1PZ 1.00487 17 5 C 1S 1.10810 18 1PX 1.03475 19 1PY 0.99101 20 1PZ 0.99163 21 6 C 1S 1.10810 22 1PX 1.03479 23 1PY 0.99095 24 1PZ 0.99169 25 7 H 1S 0.84452 26 8 H 1S 0.84451 27 9 H 1S 0.84978 28 10 H 1S 0.84977 29 11 C 1S 1.13338 30 1PX 1.05872 31 1PY 1.13179 32 1PZ 1.08881 33 12 H 1S 0.82427 34 13 H 1S 0.83411 35 14 C 1S 1.13337 36 1PX 1.05872 37 1PY 1.13163 38 1PZ 1.08881 39 15 H 1S 0.82431 40 16 H 1S 0.83413 41 17 S 1S 1.80183 42 1PX 0.81614 43 1PY 0.75529 44 1PZ 0.80750 45 1D 0 0.10739 46 1D+1 0.20231 47 1D-1 0.05507 48 1D+2 0.06768 49 1D-2 0.04649 50 18 O 1S 1.87480 51 1PX 1.66811 52 1PY 1.63615 53 1PZ 1.46482 54 19 O 1S 1.87419 55 1PX 1.51527 56 1PY 1.64439 57 1PZ 1.63900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172157 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948816 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948743 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172192 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125536 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844517 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844512 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849775 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412706 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824274 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834110 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412532 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824311 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834128 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659699 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643878 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672849 Mulliken charges: 1 1 C -0.172157 2 C 0.051184 3 C 0.051257 4 C -0.172192 5 C -0.125494 6 C -0.125536 7 H 0.155483 8 H 0.155488 9 H 0.150225 10 H 0.150227 11 C -0.412706 12 H 0.175726 13 H 0.165890 14 C -0.412532 15 H 0.175689 16 H 0.165872 17 S 1.340301 18 O -0.643878 19 O -0.672849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016674 2 C 0.051184 3 C 0.051257 4 C -0.016705 5 C 0.024731 6 C 0.024691 11 C -0.071089 14 C -0.070971 17 S 1.340301 18 O -0.643878 19 O -0.672849 APT charges: 1 1 C -0.166406 2 C -0.082002 3 C -0.081994 4 C -0.166473 5 C -0.161541 6 C -0.161603 7 H 0.179014 8 H 0.179001 9 H 0.190469 10 H 0.190466 11 C -0.264912 12 H 0.123311 13 H 0.220316 14 C -0.264553 15 H 0.123237 16 H 0.220266 17 S 1.671505 18 O -0.792377 19 O -0.955784 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012608 2 C -0.082002 3 C -0.081994 4 C 0.012528 5 C 0.028929 6 C 0.028863 11 C 0.078715 14 C 0.078950 17 S 1.671505 18 O -0.792377 19 O -0.955784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2227 Y= 0.0022 Z= -1.9520 Tot= 3.7678 N-N= 3.377077734615D+02 E-N=-6.035146465782D+02 KE=-3.434115327953D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179092 -0.911273 2 O -1.109508 -1.101010 3 O -1.091803 -0.871286 4 O -1.031656 -1.024879 5 O -0.997334 -1.002867 6 O -0.910136 -0.910244 7 O -0.858971 -0.859473 8 O -0.782179 -0.777059 9 O -0.736736 -0.735605 10 O -0.731249 -0.607858 11 O -0.640867 -0.624412 12 O -0.619885 -0.575828 13 O -0.601198 -0.606868 14 O -0.554945 -0.472037 15 O -0.552547 -0.403020 16 O -0.541595 -0.426813 17 O -0.537172 -0.519987 18 O -0.532714 -0.426765 19 O -0.521928 -0.533828 20 O -0.512253 -0.481294 21 O -0.481920 -0.442147 22 O -0.466792 -0.448288 23 O -0.443619 -0.438849 24 O -0.435141 -0.269254 25 O -0.431660 -0.268677 26 O -0.415208 -0.381820 27 O -0.398902 -0.404882 28 O -0.329474 -0.307485 29 O -0.329390 -0.336767 30 V -0.054847 -0.293522 31 V -0.015583 -0.176822 32 V 0.016249 -0.263513 33 V 0.027781 -0.230588 34 V 0.046730 -0.097479 35 V 0.082052 -0.238587 36 V 0.102054 -0.037313 37 V 0.130769 -0.214238 38 V 0.134071 -0.206920 39 V 0.148561 -0.229276 40 V 0.159661 -0.195974 41 V 0.169935 -0.217935 42 V 0.175796 -0.197591 43 V 0.183562 -0.207562 44 V 0.196622 -0.235364 45 V 0.197511 -0.222738 46 V 0.201916 -0.240596 47 V 0.204244 -0.244145 48 V 0.208174 -0.268421 49 V 0.213879 -0.230405 50 V 0.215099 -0.230327 51 V 0.215317 -0.232413 52 V 0.220597 -0.224953 53 V 0.289552 -0.077366 54 V 0.292959 -0.123733 55 V 0.301241 -0.085605 56 V 0.302136 -0.106758 57 V 0.337437 -0.036243 Total kinetic energy from orbitals=-3.434115327953D+01 Exact polarizability: 160.794 0.011 107.389 19.761 -0.009 61.756 Approx polarizability: 131.077 -0.020 83.343 27.285 -0.006 56.603 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 --- -486.5661 -1.2764 -1.1174 -0.0181 0.1358 1.0483 Low frequencies --- 2.7160 73.6536 77.6995 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2140234 77.7070327 29.4596653 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 -- -486.5661 73.6536 77.6995 Red. masses -- 5.9689 7.6328 6.1997 Frc consts -- 0.8326 0.0244 0.0221 IR Inten -- 10.1925 3.4710 1.6002 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 4 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.06 -0.04 0.12 7 1 0.02 0.02 0.02 -0.09 0.00 0.00 -0.20 -0.05 0.39 8 1 0.02 -0.02 0.02 -0.08 0.00 -0.01 0.20 -0.05 -0.39 9 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.13 -0.04 -0.24 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 12 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 13 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 14 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 15 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.04 16 1 0.27 0.20 -0.38 -0.05 -0.01 -0.17 -0.10 -0.08 0.10 17 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 18 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 19 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 4 5 6 A A A Frequencies -- 97.9573 149.9324 165.3544 Red. masses -- 6.5327 10.1570 4.0973 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4773 4.9873 16.5257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 -0.03 -0.02 0.05 3 6 0.05 -0.10 -0.01 0.04 0.00 0.17 0.03 -0.02 -0.05 4 6 0.15 -0.01 -0.08 0.07 0.00 0.12 -0.03 0.00 0.11 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 -0.04 0.01 0.10 6 6 -0.09 0.08 0.06 0.18 0.00 -0.10 0.04 0.01 -0.10 7 1 -0.28 -0.01 0.16 0.03 0.00 0.21 0.08 0.00 -0.23 8 1 0.28 -0.01 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 9 1 0.16 0.14 -0.13 0.25 0.00 -0.25 -0.10 0.02 0.25 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 0.10 0.02 -0.25 11 6 0.09 -0.18 0.04 0.08 0.00 0.04 0.12 -0.05 -0.25 12 1 0.01 -0.22 0.10 0.17 0.00 -0.03 0.11 0.07 -0.18 13 1 0.17 -0.18 0.07 0.06 0.00 0.03 0.14 -0.08 -0.40 14 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 -0.12 -0.05 0.25 15 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 -0.11 0.07 0.19 16 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 -0.14 -0.08 0.40 17 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 -0.08 0.00 18 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 0.15 0.00 19 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 0.11 0.00 7 8 9 A A A Frequencies -- 227.6476 241.3825 287.6417 Red. masses -- 5.2915 13.2079 3.8439 Frc consts -- 0.1616 0.4534 0.1874 IR Inten -- 5.2610 83.7895 24.9150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 0.18 0.06 0.04 0.04 -0.04 0.01 0.11 2 6 -0.13 0.01 0.15 0.04 0.11 -0.03 0.03 -0.01 0.01 3 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 0.03 0.01 0.01 4 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 -0.04 -0.01 0.11 5 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 0.03 0.00 -0.05 6 6 0.01 0.00 -0.15 0.01 -0.02 0.06 0.03 0.00 -0.05 7 1 -0.24 0.00 0.37 0.09 0.04 0.10 -0.12 0.01 0.26 8 1 -0.24 0.00 0.37 -0.09 0.04 -0.10 -0.12 -0.01 0.26 9 1 0.09 0.00 -0.32 0.01 -0.07 -0.15 0.06 0.00 -0.11 10 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 0.06 0.00 -0.11 11 6 -0.04 -0.05 -0.03 -0.15 0.15 0.19 0.01 0.13 -0.18 12 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 0.15 0.28 -0.25 13 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 -0.11 0.11 -0.33 14 6 -0.04 0.05 -0.03 0.15 0.15 -0.19 0.01 -0.13 -0.18 15 1 -0.02 0.01 -0.03 -0.02 0.05 0.03 0.15 -0.28 -0.25 16 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 -0.11 -0.11 -0.33 17 16 0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 -0.02 18 8 0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 0.08 19 8 0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 0.17 10 11 12 A A A Frequencies -- 366.1699 410.2594 442.5244 Red. masses -- 3.6340 2.5421 2.6364 Frc consts -- 0.2871 0.2521 0.3042 IR Inten -- 43.5080 0.5079 0.9956 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.03 0.03 0.02 0.08 -0.08 -0.01 0.10 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 -0.01 -0.10 0.08 3 6 0.05 0.00 0.04 0.03 0.14 -0.06 0.01 -0.10 -0.08 4 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 0.08 -0.01 -0.10 5 6 0.03 0.00 0.03 -0.06 -0.09 0.09 -0.07 0.07 0.14 6 6 0.03 0.00 0.03 0.06 -0.08 -0.09 0.07 0.07 -0.14 7 1 0.10 0.02 -0.13 0.12 0.02 0.15 -0.20 -0.01 0.14 8 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 0.20 -0.01 -0.14 9 1 0.03 0.00 0.04 -0.19 -0.14 0.29 -0.22 0.09 0.49 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 0.22 0.10 -0.49 11 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 12 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 13 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 14 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 15 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 16 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 17 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2461 486.3279 558.3791 Red. masses -- 2.9825 4.8314 6.7789 Frc consts -- 0.3546 0.6733 1.2453 IR Inten -- 47.0791 0.3610 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 4 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 7 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 8 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 9 1 0.02 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 10 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 12 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 13 1 0.06 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 14 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 15 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 16 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 17 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2510 729.4045 741.3108 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3553 0.3480 IR Inten -- 0.0286 3.3529 0.0054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.02 0.01 -0.02 0.01 0.00 0.01 2 6 -0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 0.02 3 6 0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 -0.02 4 6 0.00 -0.02 0.04 0.02 -0.01 -0.02 -0.01 0.00 -0.01 5 6 0.04 0.00 -0.06 0.01 0.00 -0.01 -0.02 0.01 0.00 6 6 -0.04 0.00 0.06 0.01 0.00 -0.01 0.02 0.01 0.00 7 1 0.20 -0.01 -0.53 -0.09 0.00 0.22 -0.02 0.00 0.06 8 1 -0.20 -0.01 0.53 -0.09 0.00 0.22 0.02 0.00 -0.06 9 1 0.06 0.03 -0.07 -0.09 0.00 0.21 -0.02 -0.01 -0.01 10 1 -0.06 0.03 0.07 -0.09 0.00 0.21 0.02 -0.01 0.00 11 6 -0.02 0.04 0.03 -0.02 0.02 0.05 0.02 -0.01 -0.04 12 1 -0.16 -0.06 0.12 -0.27 0.15 0.31 0.29 -0.17 -0.34 13 1 0.02 0.06 0.17 0.18 -0.10 -0.37 -0.23 0.13 0.45 14 6 0.02 0.04 -0.03 -0.02 -0.02 0.05 -0.02 -0.01 0.04 15 1 0.16 -0.06 -0.12 -0.28 -0.15 0.32 -0.28 -0.17 0.34 16 1 -0.02 0.06 -0.17 0.19 0.10 -0.39 0.22 0.12 -0.44 17 16 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0139 820.6383 859.5192 Red. masses -- 1.2593 5.6165 2.7383 Frc consts -- 0.4904 2.2286 1.1919 IR Inten -- 73.9757 2.3848 6.3454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.06 0.22 -0.03 -0.09 -0.14 -0.05 2 6 0.02 0.00 -0.05 0.11 0.01 0.05 0.03 -0.13 0.05 3 6 0.02 0.00 -0.05 -0.11 0.01 -0.05 0.03 0.13 0.05 4 6 -0.03 0.00 0.06 0.06 0.22 0.03 -0.09 0.14 -0.05 5 6 -0.02 0.00 0.05 0.27 -0.16 0.13 -0.05 0.03 -0.03 6 6 -0.02 0.00 0.05 -0.27 -0.16 -0.13 -0.05 -0.03 -0.03 7 1 0.12 0.00 -0.26 0.06 0.20 0.09 -0.20 -0.14 -0.09 8 1 0.12 0.00 -0.26 -0.06 0.20 -0.09 -0.20 0.14 -0.09 9 1 0.24 0.00 -0.49 0.29 -0.05 0.14 -0.14 -0.10 0.00 10 1 0.24 0.00 -0.49 -0.29 -0.05 -0.14 -0.14 0.10 0.00 11 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 0.10 0.10 0.03 12 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 13 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 14 6 0.00 -0.03 0.02 0.14 -0.05 0.08 0.10 -0.10 0.03 15 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 16 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 894.3062 944.5440 955.8834 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1326 5.6631 7.1854 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.10 0.02 0.06 0.05 0.04 0.09 0.00 2 6 -0.03 0.00 0.06 -0.02 -0.01 0.01 -0.04 -0.02 0.05 3 6 0.03 0.00 -0.06 -0.02 0.01 0.01 0.04 -0.02 -0.05 4 6 -0.03 -0.03 0.10 0.02 -0.06 0.05 -0.04 0.09 0.00 5 6 -0.03 0.01 0.06 0.04 -0.02 -0.02 -0.02 -0.02 0.03 6 6 0.03 0.01 -0.06 0.04 0.02 -0.02 0.02 -0.02 -0.03 7 1 -0.27 -0.03 0.48 0.13 0.06 -0.15 0.05 0.08 0.11 8 1 0.27 -0.03 -0.48 0.13 -0.06 -0.15 -0.05 0.08 -0.11 9 1 0.16 0.04 -0.31 -0.04 0.04 0.22 0.02 -0.14 -0.20 10 1 -0.16 0.03 0.31 -0.04 -0.04 0.22 -0.03 -0.14 0.20 11 6 -0.01 0.03 -0.01 -0.05 0.07 -0.07 0.04 -0.07 0.07 12 1 -0.14 -0.08 0.08 -0.30 -0.39 0.01 0.30 0.39 -0.01 13 1 0.11 0.02 0.06 0.31 0.05 0.20 -0.33 -0.06 -0.21 14 6 0.01 0.03 0.01 -0.05 -0.07 -0.07 -0.04 -0.07 -0.07 15 1 0.14 -0.08 -0.08 -0.30 0.39 0.01 -0.30 0.39 0.01 16 1 -0.11 0.02 -0.06 0.31 -0.05 0.20 0.33 -0.06 0.21 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6635 976.1979 985.6454 Red. masses -- 1.6692 2.9049 1.6946 Frc consts -- 0.9001 1.6310 0.9700 IR Inten -- 21.3486 194.8959 0.0191 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.08 -0.04 0.00 0.07 0.05 0.01 -0.08 2 6 -0.01 0.00 0.01 0.03 0.02 -0.05 -0.01 0.00 0.03 3 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 0.01 0.00 -0.03 4 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 -0.05 0.01 0.08 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 0.06 0.00 -0.13 6 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 -0.06 0.00 0.13 7 1 -0.17 0.03 0.43 0.19 0.01 -0.30 -0.15 0.01 0.33 8 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 0.15 0.01 -0.33 9 1 0.19 0.03 -0.32 -0.08 0.01 0.17 -0.26 -0.03 0.51 10 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 0.26 -0.03 -0.51 11 6 -0.04 0.00 -0.02 -0.03 -0.05 0.05 0.01 -0.01 0.01 12 1 0.04 -0.21 -0.16 0.25 0.06 -0.17 0.02 0.07 0.03 13 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 -0.06 0.00 -0.02 14 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 -0.01 -0.01 -0.01 15 1 0.03 0.22 -0.16 0.25 -0.06 -0.17 -0.02 0.07 -0.03 16 1 0.18 0.05 -0.07 0.02 0.15 -0.39 0.06 0.00 0.02 17 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 18 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 19 8 -0.07 0.00 -0.04 -0.19 0.00 -0.10 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1401 1049.1258 1103.5675 Red. masses -- 1.7306 1.1966 1.8014 Frc consts -- 1.0716 0.7760 1.2926 IR Inten -- 38.3483 2.1952 3.3070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 0.02 -0.06 0.01 2 6 -0.01 0.00 0.03 0.00 0.00 -0.03 0.01 0.04 0.01 3 6 -0.01 0.00 0.03 0.00 0.00 0.03 0.01 -0.04 0.01 4 6 -0.01 0.03 -0.02 0.00 0.01 -0.01 0.02 0.06 0.01 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.15 -0.03 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.15 -0.04 7 1 -0.09 -0.03 0.05 0.03 0.01 -0.01 0.53 -0.06 0.27 8 1 -0.09 0.03 0.05 -0.03 0.01 0.01 0.53 0.06 0.27 9 1 -0.02 -0.05 -0.03 -0.01 -0.03 -0.02 0.02 0.31 0.01 10 1 -0.02 0.05 -0.03 0.01 -0.03 0.02 0.02 -0.31 0.01 11 6 0.07 0.02 -0.04 0.06 -0.02 -0.06 0.00 0.01 -0.01 12 1 -0.30 0.19 0.35 -0.32 0.22 0.38 -0.05 -0.03 0.02 13 1 -0.25 0.14 0.35 -0.29 0.11 0.32 0.04 0.01 0.03 14 6 0.07 -0.02 -0.04 -0.06 -0.02 0.06 0.00 -0.01 -0.01 15 1 -0.30 -0.19 0.35 0.32 0.22 -0.38 -0.05 0.03 0.02 16 1 -0.25 -0.15 0.36 0.29 0.11 -0.31 0.04 -0.01 0.03 17 16 0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0241 1193.3621 1223.2281 Red. masses -- 1.3486 1.0583 17.7484 Frc consts -- 1.0785 0.8880 15.6468 IR Inten -- 11.2417 1.5602 220.8588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 2 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 3 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 4 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.30 -0.06 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 8 1 -0.30 -0.05 -0.15 -0.26 0.02 -0.13 0.00 -0.01 0.02 9 1 0.24 0.51 0.12 0.26 0.57 0.13 -0.01 -0.02 0.01 10 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.01 11 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 12 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 13 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 14 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 15 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 16 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8328 1304.7168 1314.1288 Red. masses -- 1.3216 1.1456 1.1769 Frc consts -- 1.2536 1.1489 1.1974 IR Inten -- 0.0136 13.4111 56.0168 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 -0.01 0.02 0.00 2 6 0.05 0.08 0.03 -0.01 0.05 0.00 -0.06 -0.01 -0.03 3 6 -0.05 0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 -0.03 4 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 -0.01 -0.02 0.00 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 6 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 0.01 7 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 0.09 8 1 0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 0.09 9 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 0.05 0.03 0.02 10 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 0.05 -0.03 0.02 11 6 0.00 -0.03 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 12 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 0.19 0.45 0.00 13 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 0.38 0.01 0.26 14 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 15 1 -0.05 0.12 0.00 0.15 -0.39 0.02 0.19 -0.45 0.00 16 1 0.07 -0.01 0.00 0.43 -0.01 0.28 0.38 -0.01 0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.8036 1381.9678 1449.3593 Red. masses -- 2.0063 1.9512 6.6481 Frc consts -- 2.1697 2.1955 8.2281 IR Inten -- 0.1110 1.9089 28.9127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 -0.19 -0.11 -0.10 2 6 0.06 0.08 0.04 0.05 0.07 0.02 0.17 0.36 0.08 3 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 0.17 -0.36 0.08 4 6 0.10 -0.08 0.05 0.06 0.00 0.03 -0.19 0.11 -0.10 5 6 0.04 0.07 0.02 -0.02 0.15 -0.01 0.03 -0.17 0.02 6 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 0.03 0.17 0.02 7 1 0.19 -0.05 0.09 -0.47 -0.02 -0.23 -0.02 -0.04 0.00 8 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 -0.02 0.04 0.00 9 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 0.22 0.31 0.11 10 1 0.20 -0.45 0.10 -0.13 0.14 -0.06 0.22 -0.31 0.11 11 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 -0.04 0.02 -0.02 12 1 0.10 0.31 -0.02 0.01 0.21 0.01 -0.02 -0.07 -0.02 13 1 0.17 -0.04 0.14 0.26 -0.04 0.17 0.26 -0.03 0.10 14 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 -0.04 -0.02 -0.02 15 1 -0.10 0.31 0.02 0.01 -0.21 0.01 -0.02 0.07 -0.02 16 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 0.26 0.03 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.3516 1640.5745 1651.8545 Red. masses -- 7.0139 9.5781 9.8636 Frc consts -- 9.7034 15.1888 15.8573 IR Inten -- 73.3326 3.5660 2.3312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.05 -0.07 0.00 -0.05 0.01 -0.29 0.21 -0.14 2 6 0.28 -0.26 0.09 0.43 -0.17 0.16 -0.14 0.07 -0.05 3 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 -0.14 -0.06 -0.05 4 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 -0.29 -0.21 -0.14 5 6 0.08 0.02 0.04 0.09 0.05 0.04 0.28 0.32 0.14 6 6 0.08 -0.03 0.04 -0.08 0.05 -0.04 0.28 -0.32 0.14 7 1 0.24 0.04 0.09 0.09 -0.03 0.03 -0.04 0.18 -0.01 8 1 0.24 -0.04 0.09 -0.09 -0.03 -0.03 -0.04 -0.18 -0.01 9 1 0.10 0.08 0.04 0.00 -0.12 0.01 0.19 0.04 0.10 10 1 0.10 -0.08 0.04 0.00 -0.12 -0.01 0.19 -0.04 0.10 11 6 -0.17 -0.19 -0.11 0.31 0.19 0.11 0.13 0.07 0.05 12 1 -0.24 0.21 0.14 0.18 -0.11 0.07 0.08 -0.04 0.04 13 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 -0.01 0.06 -0.03 14 6 -0.17 0.19 -0.11 -0.30 0.19 -0.11 0.13 -0.07 0.05 15 1 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 0.08 0.04 0.04 16 1 -0.09 0.12 0.06 0.06 0.17 0.06 -0.01 -0.07 -0.03 17 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.1164 2698.7328 2702.1391 Red. masses -- 9.5880 1.0940 1.0953 Frc consts -- 16.8899 4.6943 4.7117 IR Inten -- 0.4877 17.2508 90.0139 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.03 0.00 8 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 9 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.02 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 12 1 -0.01 0.00 0.02 0.40 -0.15 0.43 0.38 -0.14 0.41 13 1 0.01 -0.02 0.00 -0.07 -0.37 0.07 -0.07 -0.38 0.07 14 6 0.02 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 15 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 0.39 0.14 0.42 16 1 -0.01 -0.02 0.00 0.07 -0.36 -0.06 -0.07 0.39 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0333 2748.4166 2753.7061 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5247 53.1169 58.8597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 7 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 8 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 9 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 13 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 16 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0061 2761.6524 2770.5836 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1486 249.5180 21.1375 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 5 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 6 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 7 1 0.00 0.16 0.00 -0.01 0.35 0.00 0.00 -0.20 0.00 8 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 9 1 -0.09 0.05 -0.04 0.43 -0.25 0.21 -0.16 0.09 -0.08 10 1 0.11 0.06 0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 11 6 -0.02 -0.04 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 12 1 0.23 -0.12 0.26 0.10 -0.05 0.12 0.23 -0.11 0.26 13 1 0.07 0.56 -0.12 0.03 0.21 -0.05 0.06 0.51 -0.12 14 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 15 1 -0.22 -0.11 -0.25 0.11 0.06 0.13 0.23 0.11 0.26 16 1 -0.07 0.55 0.12 0.03 -0.24 -0.05 0.06 -0.52 -0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.948882574.302342757.17953 X 0.99977 -0.00002 0.02125 Y 0.00001 1.00000 0.00016 Z -0.02125 -0.00016 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03141 Rotational constants (GHZ): 2.00538 0.70106 0.65456 1 imaginary frequencies ignored. Zero-point vibrational energy 345403.6 (Joules/Mol) 82.55345 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.97 111.79 140.94 215.72 237.91 (Kelvin) 327.53 347.30 413.85 526.84 590.27 636.69 646.36 699.72 803.38 1019.01 1049.45 1066.58 1169.74 1180.71 1236.65 1286.71 1358.99 1375.30 1376.42 1404.53 1418.12 1474.95 1509.46 1587.79 1676.21 1716.98 1759.95 1825.57 1877.19 1890.74 1949.26 1988.34 2085.30 2204.71 2360.42 2376.65 2487.81 3882.87 3887.77 3948.05 3954.35 3961.96 3972.47 3973.40 3986.25 Zero-point correction= 0.131557 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142942 Thermal correction to Gibbs Free Energy= 0.095059 Sum of electronic and zero-point Energies= 0.135559 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.278 Vibration 1 0.599 1.966 4.053 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.793 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188838D-43 -43.723911 -100.678026 Total V=0 0.613924D+17 16.788114 38.656062 Vib (Bot) 0.243813D-57 -57.612943 -132.658704 Vib (Bot) 1 0.279875D+01 0.446964 1.029173 Vib (Bot) 2 0.265145D+01 0.423483 0.975105 Vib (Bot) 3 0.209589D+01 0.321369 0.739980 Vib (Bot) 4 0.135243D+01 0.131114 0.301902 Vib (Bot) 5 0.122058D+01 0.086565 0.199323 Vib (Bot) 6 0.866077D+00 -0.062444 -0.143782 Vib (Bot) 7 0.811811D+00 -0.090545 -0.208488 Vib (Bot) 8 0.665684D+00 -0.176732 -0.406941 Vib (Bot) 9 0.498494D+00 -0.302340 -0.696164 Vib (Bot) 10 0.431161D+00 -0.365360 -0.841273 Vib (Bot) 11 0.389862D+00 -0.409089 -0.941963 Vib (Bot) 12 0.381956D+00 -0.417987 -0.962450 Vib (Bot) 13 0.342025D+00 -0.465942 -1.072871 Vib (Bot) 14 0.278785D+00 -0.554731 -1.277314 Vib (V=0) 0.792652D+03 2.899083 6.675385 Vib (V=0) 1 0.334306D+01 0.524145 1.206887 Vib (V=0) 2 0.319818D+01 0.504903 1.162581 Vib (V=0) 3 0.265471D+01 0.424017 0.976335 Vib (V=0) 4 0.194190D+01 0.288226 0.663665 Vib (V=0) 5 0.181902D+01 0.259837 0.598296 Vib (V=0) 6 0.150004D+01 0.176104 0.405495 Vib (V=0) 7 0.145343D+01 0.162395 0.373929 Vib (V=0) 8 0.133255D+01 0.124683 0.287092 Vib (V=0) 9 0.120604D+01 0.081363 0.187344 Vib (V=0) 10 0.116023D+01 0.064543 0.148616 Vib (V=0) 11 0.113403D+01 0.054624 0.125776 Vib (V=0) 12 0.112920D+01 0.052770 0.121508 Vib (V=0) 13 0.110579D+01 0.043673 0.100560 Vib (V=0) 14 0.107247D+01 0.030385 0.069964 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904727D+06 5.956518 13.715389 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048722 -0.000015253 0.000029612 2 6 -0.000038919 -0.000010253 -0.000010326 3 6 -0.000031209 0.000013599 -0.000022951 4 6 0.000050331 0.000014570 0.000034008 5 6 -0.000037041 -0.000042466 -0.000018997 6 6 -0.000034296 0.000043551 -0.000018261 7 1 0.000003022 -0.000000388 -0.000003326 8 1 0.000002945 0.000000487 -0.000004334 9 1 -0.000001245 -0.000000764 0.000001298 10 1 -0.000001709 0.000000608 0.000001379 11 6 0.000030084 -0.000002218 -0.000017708 12 1 0.000005293 0.000004459 0.000004030 13 1 -0.000007269 0.000005620 0.000004407 14 6 0.000016965 -0.000028876 0.000018646 15 1 -0.000001892 0.000000234 -0.000004812 16 1 -0.000000998 0.000005153 -0.000007894 17 16 0.000005724 0.000009178 0.000008076 18 8 -0.000003311 0.000001205 0.000004445 19 8 -0.000005197 0.000001553 0.000002710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050331 RMS 0.000019206 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047004 RMS 0.000008656 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04195 0.00526 0.00664 0.00668 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03021 0.03191 0.03766 0.04068 0.04336 Eigenvalues --- 0.04549 0.04989 0.04998 0.05699 0.10314 Eigenvalues --- 0.10930 0.11041 0.11053 0.12192 0.12765 Eigenvalues --- 0.14794 0.14944 0.16012 0.25635 0.25677 Eigenvalues --- 0.26054 0.26206 0.27065 0.27391 0.27709 Eigenvalues --- 0.27990 0.31687 0.35719 0.39209 0.42884 Eigenvalues --- 0.49760 0.52289 0.57016 0.60769 0.63719 Eigenvalues --- 0.70458 Eigenvectors required to have negative eigenvalues: R18 R15 D23 D16 D26 1 0.56791 0.56791 -0.24236 0.24221 -0.19993 D13 A31 A23 A29 R7 1 0.19981 -0.12036 -0.10392 -0.10382 -0.09791 Angle between quadratic step and forces= 72.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031702 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75387 0.00002 0.00000 0.00004 0.00004 2.75391 R2 2.56049 -0.00005 0.00000 -0.00008 -0.00008 2.56041 R3 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75876 -0.00002 0.00000 -0.00006 -0.00006 2.75870 R5 2.59701 -0.00003 0.00000 0.00002 0.00002 2.59703 R6 2.75383 0.00002 0.00000 0.00007 0.00007 2.75391 R7 2.59708 -0.00002 0.00000 -0.00005 -0.00005 2.59703 R8 2.56050 -0.00005 0.00000 -0.00009 -0.00009 2.56041 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73622 0.00002 0.00000 0.00007 0.00007 2.73629 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05206 0.00000 0.00000 -0.00003 -0.00003 2.05203 R14 2.04850 0.00000 0.00000 -0.00003 -0.00003 2.04847 R15 4.47409 0.00001 0.00000 0.00074 0.00074 4.47484 R16 2.05198 0.00000 0.00000 0.00006 0.00006 2.05203 R17 2.04845 0.00000 0.00000 0.00003 0.00003 2.04847 R18 4.47601 -0.00001 0.00000 -0.00117 -0.00117 4.47484 R19 2.69082 0.00000 0.00000 0.00003 0.00003 2.69085 R20 2.69419 0.00000 0.00000 0.00002 0.00002 2.69421 A1 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A2 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A3 2.11946 0.00000 0.00000 0.00002 0.00002 2.11949 A4 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A5 2.11847 0.00000 0.00000 0.00005 0.00005 2.11851 A6 2.09124 0.00000 0.00000 -0.00009 -0.00009 2.09115 A7 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A8 2.09120 0.00000 0.00000 -0.00005 -0.00005 2.09115 A9 2.11847 0.00000 0.00000 0.00004 0.00004 2.11851 A10 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A11 2.04455 0.00000 0.00000 -0.00003 -0.00003 2.04453 A12 2.11945 0.00000 0.00000 0.00003 0.00003 2.11949 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.12271 0.00000 0.00000 0.00002 0.00002 2.12273 A15 2.05571 0.00000 0.00000 -0.00003 -0.00003 2.05568 A16 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.12271 0.00000 0.00000 0.00002 0.00002 2.12273 A18 2.05570 0.00000 0.00000 -0.00002 -0.00002 2.05568 A19 2.16694 0.00000 0.00000 -0.00004 -0.00004 2.16689 A20 2.11509 0.00000 0.00000 0.00011 0.00011 2.11521 A21 1.59462 0.00000 0.00000 -0.00021 -0.00021 1.59440 A22 1.95086 0.00000 0.00000 0.00005 0.00005 1.95092 A23 1.44628 0.00000 0.00000 -0.00014 -0.00014 1.44614 A24 1.97790 -0.00001 0.00000 -0.00002 -0.00002 1.97789 A25 2.16698 0.00000 0.00000 -0.00009 -0.00009 2.16689 A26 2.11519 0.00000 0.00000 0.00002 0.00002 2.11521 A27 1.59424 0.00000 0.00000 0.00016 0.00016 1.59440 A28 1.95102 0.00000 0.00000 -0.00011 -0.00011 1.95092 A29 1.44567 0.00001 0.00000 0.00048 0.00048 1.44614 A30 1.97804 0.00000 0.00000 -0.00015 -0.00015 1.97789 A31 1.27904 -0.00001 0.00000 -0.00004 -0.00004 1.27900 A32 1.98227 0.00001 0.00000 0.00014 0.00014 1.98242 A33 1.86924 0.00000 0.00000 0.00016 0.00016 1.86940 A34 1.98250 0.00001 0.00000 -0.00008 -0.00008 1.98242 A35 1.86938 0.00000 0.00000 0.00003 0.00003 1.86940 A36 2.24433 -0.00001 0.00000 -0.00014 -0.00014 2.24419 D1 0.02550 0.00000 0.00000 -0.00015 -0.00015 0.02534 D2 2.98514 0.00000 0.00000 -0.00031 -0.00031 2.98483 D3 -3.13322 0.00000 0.00000 -0.00018 -0.00018 -3.13341 D4 -0.17358 0.00000 0.00000 -0.00034 -0.00034 -0.17392 D5 -0.02614 0.00000 0.00000 0.00013 0.00013 -0.02600 D6 3.12055 0.00000 0.00000 0.00013 0.00013 3.12068 D7 3.13332 0.00000 0.00000 0.00017 0.00017 3.13349 D8 -0.00318 0.00000 0.00000 0.00016 0.00016 -0.00302 D9 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D10 2.96254 0.00000 0.00000 -0.00010 -0.00010 2.96244 D11 -2.96261 0.00000 0.00000 0.00017 0.00017 -2.96244 D12 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D13 2.68434 0.00000 0.00000 -0.00026 -0.00026 2.68408 D14 -0.09500 0.00001 0.00000 0.00037 0.00037 -0.09463 D15 -2.16341 0.00001 0.00000 0.00044 0.00044 -2.16298 D16 -0.64250 0.00000 0.00000 -0.00040 -0.00040 -0.64290 D17 2.86135 0.00001 0.00000 0.00022 0.00022 2.86157 D18 0.79294 0.00001 0.00000 0.00029 0.00029 0.79322 D19 -0.02546 0.00000 0.00000 0.00012 0.00012 -0.02534 D20 3.13322 0.00000 0.00000 0.00018 0.00018 3.13341 D21 -2.98509 0.00000 0.00000 0.00025 0.00025 -2.98483 D22 0.17360 0.00000 0.00000 0.00032 0.00032 0.17392 D23 0.64311 0.00000 0.00000 -0.00020 -0.00020 0.64290 D24 -2.86181 0.00001 0.00000 0.00024 0.00024 -2.86157 D25 -0.79333 0.00000 0.00000 0.00011 0.00011 -0.79322 D26 -2.68374 0.00000 0.00000 -0.00034 -0.00034 -2.68408 D27 0.09453 0.00000 0.00000 0.00010 0.00010 0.09463 D28 2.16301 -0.00001 0.00000 -0.00003 -0.00003 2.16298 D29 0.02614 0.00000 0.00000 -0.00014 -0.00014 0.02600 D30 -3.12056 0.00000 0.00000 -0.00012 -0.00012 -3.12068 D31 -3.13327 0.00000 0.00000 -0.00021 -0.00021 -3.13349 D32 0.00321 0.00000 0.00000 -0.00019 -0.00019 0.00302 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 3.13667 0.00000 0.00000 0.00002 0.00002 3.13670 D35 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 0.87959 0.00000 0.00000 0.00014 0.00014 0.87973 D38 -1.02203 0.00000 0.00000 0.00027 0.00027 -1.02176 D39 2.68139 0.00000 0.00000 0.00012 0.00012 2.68151 D40 -1.28924 0.00000 0.00000 0.00015 0.00015 -1.28909 D41 3.09233 0.00000 0.00000 0.00028 0.00028 3.09261 D42 0.51257 0.00000 0.00000 0.00013 0.00013 0.51270 D43 3.06218 0.00000 0.00000 0.00015 0.00015 3.06233 D44 1.16057 0.00000 0.00000 0.00028 0.00028 1.16084 D45 -1.41920 0.00000 0.00000 0.00013 0.00013 -1.41907 D46 -0.87959 0.00000 0.00000 -0.00014 -0.00014 -0.87973 D47 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D48 -2.68122 0.00000 0.00000 -0.00029 -0.00029 -2.68151 D49 1.28936 0.00000 0.00000 -0.00027 -0.00027 1.28909 D50 -3.09249 0.00000 0.00000 -0.00012 -0.00012 -3.09261 D51 -0.51227 0.00000 0.00000 -0.00043 -0.00043 -0.51270 D52 -3.06213 0.00000 0.00000 -0.00020 -0.00020 -3.06233 D53 -1.16080 0.00000 0.00000 -0.00004 -0.00004 -1.16084 D54 1.41942 0.00000 0.00000 -0.00035 -0.00035 1.41907 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001279 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-3.027310D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.355 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4599 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.355 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4479 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,17) 2.3676 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R17 R(14,16) 1.084 -DE/DX = 0.0 ! ! R18 R(14,17) 2.3686 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.4127 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1434 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4364 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9765 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.3791 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.819 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.978 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.817 -DE/DX = 0.0 ! ! A9 A(4,3,11) 121.3795 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4126 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.1443 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4357 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5937 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.6224 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7833 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.594 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.6224 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.783 -DE/DX = 0.0 ! ! A19 A(3,11,12) 124.1565 -DE/DX = 0.0 ! ! A20 A(3,11,13) 121.186 -DE/DX = 0.0 ! ! A21 A(3,11,17) 91.3649 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7762 -DE/DX = 0.0 ! ! A23 A(12,11,17) 82.8658 -DE/DX = 0.0 ! ! A24 A(13,11,17) 113.3255 -DE/DX = 0.0 ! ! A25 A(2,14,15) 124.1588 -DE/DX = 0.0 ! ! A26 A(2,14,16) 121.1913 -DE/DX = 0.0 ! ! A27 A(2,14,17) 91.3433 -DE/DX = 0.0 ! ! A28 A(15,14,16) 111.7854 -DE/DX = 0.0 ! ! A29 A(15,14,17) 82.8308 -DE/DX = 0.0 ! ! A30 A(16,14,17) 113.3333 -DE/DX = 0.0 ! ! A31 A(11,17,14) 73.2834 -DE/DX = 0.0 ! ! A32 A(11,17,18) 113.576 -DE/DX = 0.0 ! ! A33 A(11,17,19) 107.0998 -DE/DX = 0.0 ! ! A34 A(14,17,18) 113.5887 -DE/DX = 0.0 ! ! A35 A(14,17,19) 107.1074 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5907 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4608 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 171.0358 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.5204 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -9.9453 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4975 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 178.7945 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.5258 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.1822 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0016 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 169.7412 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -169.745 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) -0.0023 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 153.8013 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) -5.4429 -DE/DX = 0.0 ! ! D15 D(1,2,14,17) -123.9544 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) -36.8125 -DE/DX = 0.0 ! ! D17 D(3,2,14,16) 163.9433 -DE/DX = 0.0 ! ! D18 D(3,2,14,17) 45.4318 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -1.4587 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 179.5204 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -171.0328 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 9.9463 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 36.8472 -DE/DX = 0.0 ! ! D24 D(2,3,11,13) -163.9695 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) -45.4544 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -153.7672 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 5.4161 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) 123.9312 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 1.4977 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -178.7948 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.5234 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.1841 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0007 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.7182 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.7192 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0002 -DE/DX = 0.0 ! ! D37 D(3,11,17,14) 50.3967 -DE/DX = 0.0 ! ! D38 D(3,11,17,18) -58.5578 -DE/DX = 0.0 ! ! D39 D(3,11,17,19) 153.6324 -DE/DX = 0.0 ! ! D40 D(12,11,17,14) -73.8678 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) 177.1777 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) 29.3679 -DE/DX = 0.0 ! ! D43 D(13,11,17,14) 175.4501 -DE/DX = 0.0 ! ! D44 D(13,11,17,18) 66.4956 -DE/DX = 0.0 ! ! D45 D(13,11,17,19) -81.3143 -DE/DX = 0.0 ! ! D46 D(2,14,17,11) -50.397 -DE/DX = 0.0 ! ! D47 D(2,14,17,18) 58.5413 -DE/DX = 0.0 ! ! D48 D(2,14,17,19) -153.6227 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) 73.8748 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) -177.1869 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) -29.3509 -DE/DX = 0.0 ! ! D52 D(16,14,17,11) -175.4473 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) -66.509 -DE/DX = 0.0 ! ! 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MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 18:15:36 2017.