Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2348. 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 07-Feb-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels al der\endo\TS_berny_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 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 0.09426 -1.63287 1.1608 C -0.71468 -1.56409 0.0504 C 0.16243 0.79247 1.21781 C 0.54555 -0.41485 1.7503 H 0.50796 -2.57622 1.50401 H 1.28751 -0.46411 2.54977 C -1.55752 -0.36451 -0.19396 C -1.05064 0.90928 0.38449 H 0.58156 1.72434 1.60115 H -0.92552 -2.44736 -0.5551 C -1.64633 2.09539 0.1865 H -1.28819 3.01929 0.61436 H -2.53897 2.22494 -0.40645 C -2.70759 -0.46775 -0.8749 H -3.06695 -1.39494 -1.29812 H -3.37234 0.36513 -1.05547 O 0.67692 -0.82688 -1.18247 S 1.40925 0.36558 -0.78799 O 2.76236 0.52454 -0.37189 Add virtual bond connecting atoms O17 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3755 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4264 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0857 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4863 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0914 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.0 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.374 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4764 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0913 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0918 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.488 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.3405 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.342 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0794 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4245 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4875 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5137 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3871 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.4352 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 121.398 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 96.1342 calculate D2E/DX2 analytically ! ! A7 A(7,2,10) 116.8976 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 89.7547 calculate D2E/DX2 analytically ! ! A9 A(10,2,17) 95.2057 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 121.1562 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.4687 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 116.505 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 120.1269 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 118.6252 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.8565 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 115.7108 calculate D2E/DX2 analytically ! ! A17 A(2,7,14) 120.5219 calculate D2E/DX2 analytically ! ! A18 A(8,7,14) 123.7554 calculate D2E/DX2 analytically ! ! A19 A(3,8,7) 115.5688 calculate D2E/DX2 analytically ! ! A20 A(3,8,11) 121.1943 calculate D2E/DX2 analytically ! ! A21 A(7,8,11) 123.2341 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 123.4218 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 123.6559 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.9186 calculate D2E/DX2 analytically ! ! A25 A(7,14,15) 123.3861 calculate D2E/DX2 analytically ! ! A26 A(7,14,16) 123.5853 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0284 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 119.0476 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.4825 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -25.5981 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 167.669 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 67.7355 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 163.4257 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -3.3072 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -103.2407 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.609 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -172.2723 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 171.7816 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -1.0998 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 27.1719 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,14) -151.6213 calculate D2E/DX2 analytically ! ! D13 D(10,2,7,8) -165.5165 calculate D2E/DX2 analytically ! ! D14 D(10,2,7,14) 15.6903 calculate D2E/DX2 analytically ! ! D15 D(17,2,7,8) -69.8023 calculate D2E/DX2 analytically ! ! D16 D(17,2,7,14) 111.4045 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) -52.7507 calculate D2E/DX2 analytically ! ! D18 D(7,2,17,18) 67.8482 calculate D2E/DX2 analytically ! ! D19 D(10,2,17,18) -175.1585 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,1) 22.1911 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,6) -165.0886 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -173.9195 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) -1.1991 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,7) -19.0104 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,11) 160.395 calculate D2E/DX2 analytically ! ! D26 D(9,3,8,7) 176.4911 calculate D2E/DX2 analytically ! ! D27 D(9,3,8,11) -4.1035 calculate D2E/DX2 analytically ! ! D28 D(2,7,8,3) -4.8526 calculate D2E/DX2 analytically ! ! D29 D(2,7,8,11) 175.7555 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,3) 173.897 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,11) -5.4949 calculate D2E/DX2 analytically ! ! D32 D(2,7,14,15) -1.7216 calculate D2E/DX2 analytically ! ! D33 D(2,7,14,16) 178.1085 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,15) 179.5862 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,16) -0.5837 calculate D2E/DX2 analytically ! ! D36 D(3,8,11,12) -0.1281 calculate D2E/DX2 analytically ! ! D37 D(3,8,11,13) -179.3769 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,12) 179.2306 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,13) -0.0181 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) 108.1169 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 0.094256 -1.632871 1.160800 2 6 0 -0.714679 -1.564094 0.050400 3 6 0 0.162431 0.792470 1.217805 4 6 0 0.545548 -0.414850 1.750295 5 1 0 0.507964 -2.576216 1.504013 6 1 0 1.287508 -0.464106 2.549765 7 6 0 -1.557521 -0.364512 -0.193964 8 6 0 -1.050644 0.909283 0.384487 9 1 0 0.581561 1.724336 1.601154 10 1 0 -0.925517 -2.447360 -0.555100 11 6 0 -1.646334 2.095386 0.186497 12 1 0 -1.288185 3.019290 0.614360 13 1 0 -2.538973 2.224943 -0.406445 14 6 0 -2.707591 -0.467748 -0.874901 15 1 0 -3.066953 -1.394937 -1.298119 16 1 0 -3.372341 0.365127 -1.055465 17 8 0 0.676917 -0.826877 -1.182472 18 16 0 1.409248 0.365576 -0.787989 19 8 0 2.762356 0.524543 -0.371886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375534 0.000000 3 C 2.426969 2.772283 0.000000 4 C 1.426445 2.408023 1.374025 0.000000 5 H 1.085748 2.152263 3.398434 2.175677 0.000000 6 H 2.172346 3.386082 2.149162 1.091826 2.482397 7 C 2.484449 1.486302 2.507974 2.864538 3.470013 8 C 2.894133 2.518349 1.476352 2.483262 3.978857 9 H 3.420850 3.859903 1.091330 2.144681 4.302279 10 H 2.155839 1.091440 3.850107 3.407341 2.512254 11 C 4.228335 3.778663 2.456179 3.681181 5.310434 12 H 4.883886 4.653426 2.725282 4.055397 5.943679 13 H 4.926752 4.230078 3.462333 4.597206 5.998733 14 C 3.654030 2.455576 3.768898 4.180594 4.521577 15 H 4.011999 2.716673 4.641502 4.827376 4.693335 16 H 4.573961 3.465256 4.224333 4.881650 5.500836 17 O 2.545593 2.000000 2.940801 2.964481 3.210286 18 S 3.085575 2.989580 2.400000 2.792477 3.836630 19 O 3.757967 4.078051 3.059169 3.209416 4.268019 6 7 8 9 10 6 H 0.000000 7 C 3.953752 0.000000 8 C 3.470098 1.487980 0.000000 9 H 2.487469 3.487321 2.192871 0.000000 10 H 4.297786 2.206378 3.487912 4.931913 0.000000 11 C 4.554499 2.490730 1.341971 2.665042 4.658979 12 H 4.744896 3.489419 2.135743 2.479237 5.602091 13 H 5.532822 2.777350 2.138144 3.744168 4.945276 14 C 5.262050 1.340520 2.495545 4.664183 2.682708 15 H 5.885065 2.135256 3.493722 5.607789 2.499084 16 H 5.949748 2.137318 2.785650 4.953626 3.761302 17 O 3.799213 2.486693 2.907590 3.777083 2.363759 18 S 3.441481 3.112493 2.778738 2.870418 3.663055 19 O 3.418866 4.414002 3.906289 3.176202 4.739850 11 12 13 14 15 11 C 0.000000 12 H 1.079322 0.000000 13 H 1.079430 1.799306 0.000000 14 C 2.970267 4.048709 2.738333 0.000000 15 H 4.050259 5.129034 3.765286 1.080710 0.000000 16 H 2.741417 3.765183 2.138842 1.080822 1.802767 17 O 3.976329 4.677952 4.500863 3.417377 3.788486 18 S 3.643960 4.035459 4.380784 4.201231 4.836943 19 O 4.713373 4.858325 5.567463 5.581934 6.206702 16 17 18 19 16 H 0.000000 17 O 4.222972 0.000000 18 S 4.789064 1.453915 0.000000 19 O 6.174723 2.613894 1.424540 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094256 -1.632871 1.160800 2 6 0 -0.714679 -1.564094 0.050400 3 6 0 0.162431 0.792470 1.217805 4 6 0 0.545548 -0.414850 1.750295 5 1 0 0.507964 -2.576216 1.504013 6 1 0 1.287508 -0.464106 2.549765 7 6 0 -1.557521 -0.364512 -0.193964 8 6 0 -1.050644 0.909283 0.384487 9 1 0 0.581561 1.724336 1.601154 10 1 0 -0.925517 -2.447360 -0.555100 11 6 0 -1.646334 2.095386 0.186497 12 1 0 -1.288185 3.019290 0.614360 13 1 0 -2.538973 2.224943 -0.406445 14 6 0 -2.707591 -0.467748 -0.874901 15 1 0 -3.066953 -1.394937 -1.298119 16 1 0 -3.372341 0.365127 -1.055465 17 8 0 0.676917 -0.826877 -1.182472 18 16 0 1.409248 0.365576 -0.787989 19 8 0 2.762356 0.524543 -0.371886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5273901 0.9362169 0.8595784 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.178117658470 -3.085679114064 2.193594331269 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 -1.350547946193 -2.955709365218 0.095242433313 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.306949901294 1.497551150193 2.301318169475 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.030936026651 -0.783953030424 3.307578437975 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 H5 Shell 5 S 6 bf 17 - 17 0.959912413777 -4.868342840817 2.842172906516 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 H6 Shell 6 S 6 bf 18 - 18 2.433037224882 -0.877033430909 4.818357789433 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 C7 Shell 7 SP 6 bf 19 - 22 -2.943288418513 -0.688827854386 -0.366538603423 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 C8 Shell 8 SP 6 bf 23 - 26 -1.985429619471 1.718295810838 0.726575367871 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 H9 Shell 9 S 6 bf 27 - 27 1.098990878273 3.258522654448 3.025742792790 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 -1.748974084220 -4.624840193476 -1.048986740149 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -3.111120499506 3.959705686442 0.352428490821 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 -2.434316912375 5.705631195344 1.160972383215 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 -4.797963736294 4.204532995295 -0.768069501865 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 -5.116605759130 -0.883915543809 -1.653323047172 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 -5.795701584282 -2.636048802976 -2.453089161680 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 -6.372801149745 0.689990153990 -1.994539556630 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 O17 Shell 17 SP 6 bf 41 - 44 1.279187431189 -1.562571228646 -2.234548003590 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 S18 Shell 18 SPD 6 bf 45 - 53 2.663092540304 0.690838318259 -1.489083169511 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 O19 Shell 19 SP 6 bf 54 - 57 5.220096099251 0.991242321088 -0.702762456439 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 347.0065533792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.560716833127E-02 A.U. after 20 cycles NFock= 19 Conv=0.86D-08 -V/T= 1.0002 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=1.41D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=9.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=3.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.27D-05 Max=8.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.55D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.84D-06 Max=8.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.98D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.05D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.31D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.21D-09 Max=4.23D-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 -- -1.17485 -1.10994 -1.07828 -1.01733 -0.99411 Alpha occ. eigenvalues -- -0.90301 -0.84708 -0.77305 -0.74603 -0.71984 Alpha occ. eigenvalues -- -0.63452 -0.61015 -0.60113 -0.58304 -0.54690 Alpha occ. eigenvalues -- -0.54324 -0.52805 -0.52364 -0.51337 -0.49290 Alpha occ. eigenvalues -- -0.47590 -0.45553 -0.44318 -0.43648 -0.42838 Alpha occ. eigenvalues -- -0.40419 -0.37721 -0.34931 -0.31587 Alpha virt. eigenvalues -- -0.03159 -0.01534 0.01486 0.02680 0.04642 Alpha virt. eigenvalues -- 0.08238 0.10008 0.13376 0.13574 0.14962 Alpha virt. eigenvalues -- 0.16389 0.17486 0.18791 0.19490 0.20419 Alpha virt. eigenvalues -- 0.20972 0.21133 0.21308 0.21735 0.22112 Alpha virt. eigenvalues -- 0.22265 0.22739 0.23435 0.27822 0.28813 Alpha virt. eigenvalues -- 0.29315 0.29946 0.33023 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17485 -1.10994 -1.07828 -1.01733 -0.99411 1 1 C 1S 0.08162 -0.25504 -0.18171 0.34954 0.17019 2 1PX 0.00222 0.03409 0.02673 0.02316 -0.07812 3 1PY 0.03958 -0.08768 -0.06062 0.08436 -0.04645 4 1PZ -0.01903 0.05318 0.01637 0.00768 -0.10119 5 2 C 1S 0.07062 -0.28772 -0.18354 0.11272 0.37579 6 1PX 0.02386 -0.01923 0.02043 0.12434 -0.04704 7 1PY 0.03227 -0.08561 -0.04166 -0.04454 0.01359 8 1PZ 0.01400 -0.04220 -0.05199 0.11693 -0.00357 9 3 C 1S 0.11580 -0.25357 -0.21634 0.14481 -0.35216 10 1PX 0.01333 0.05282 0.03429 0.09518 0.04924 11 1PY -0.03824 0.08129 0.05082 -0.14043 -0.03209 12 1PZ -0.03103 0.02940 0.00741 0.08295 0.01551 13 4 C 1S 0.10607 -0.25046 -0.20652 0.38486 -0.13896 14 1PX -0.00822 0.06173 0.04354 -0.02446 0.00302 15 1PY 0.01351 -0.00588 -0.01594 -0.03647 -0.13485 16 1PZ -0.04678 0.07957 0.04894 -0.05425 0.00295 17 5 H 1S 0.02129 -0.07094 -0.05304 0.12975 0.06779 18 6 H 1S 0.03137 -0.06936 -0.06482 0.14755 -0.05818 19 7 C 1S 0.06139 -0.30681 -0.23515 -0.31601 0.29535 20 1PX 0.03085 -0.05752 -0.00763 0.13401 -0.06958 21 1PY 0.00402 -0.00415 -0.01137 -0.09577 -0.18723 22 1PZ 0.01223 -0.03250 -0.02845 0.06941 -0.07606 23 8 C 1S 0.07791 -0.29427 -0.24182 -0.29710 -0.32579 24 1PX 0.03022 -0.02331 -0.00123 0.13831 -0.06167 25 1PY -0.02205 0.06220 0.02775 -0.06995 -0.17761 26 1PZ 0.00252 -0.00025 -0.01120 0.09084 -0.07283 27 9 H 1S 0.03765 -0.07150 -0.07499 0.03725 -0.16395 28 10 H 1S 0.01661 -0.08979 -0.05716 0.02319 0.17275 29 11 C 1S 0.02161 -0.12763 -0.12955 -0.32141 -0.32965 30 1PX 0.01131 -0.03301 -0.02683 -0.01993 -0.08160 31 1PY -0.01504 0.07157 0.06217 0.10559 0.07161 32 1PZ 0.00244 -0.00850 -0.01091 0.00691 -0.04238 33 12 H 1S 0.00772 -0.04072 -0.04408 -0.10792 -0.14597 34 13 H 1S 0.00564 -0.04493 -0.04729 -0.14338 -0.10118 35 14 C 1S 0.01353 -0.13629 -0.13020 -0.34443 0.30727 36 1PX 0.01203 -0.07099 -0.05461 -0.08670 0.08978 37 1PY 0.00153 -0.00738 -0.00869 -0.04178 -0.04650 38 1PZ 0.00609 -0.04181 -0.03791 -0.05579 0.04263 39 15 H 1S 0.00380 -0.04516 -0.04353 -0.11818 0.14034 40 16 H 1S 0.00412 -0.04682 -0.04829 -0.15087 0.09036 41 17 O 1S 0.40035 -0.29568 0.56328 -0.05605 0.02850 42 1PX 0.13085 0.01781 0.10494 -0.01561 -0.03528 43 1PY 0.17407 -0.06242 0.15884 -0.03099 -0.03001 44 1PZ 0.08532 -0.06035 0.02460 0.02330 0.02110 45 18 S 1S 0.61790 0.07278 0.08744 -0.03556 -0.01812 46 1PX 0.12883 0.29202 -0.24570 -0.00352 0.04491 47 1PY -0.16874 0.11836 -0.22892 0.00907 -0.01630 48 1PZ 0.04382 0.04570 -0.14845 0.04018 -0.02171 49 1D 0 -0.04773 -0.00969 -0.01067 0.00663 -0.00581 50 1D+1 0.04581 0.02290 -0.00035 -0.00646 0.00531 51 1D-1 0.02625 -0.00416 0.02345 -0.00589 -0.00369 52 1D+2 0.03576 0.04702 -0.05328 -0.00177 0.00637 53 1D-2 0.05837 -0.00931 0.03750 -0.00594 0.00305 54 19 O 1S 0.46284 0.43277 -0.36337 -0.02587 0.06577 55 1PX -0.24823 -0.14168 0.09511 0.00848 -0.00691 56 1PY -0.05788 -0.00844 -0.01483 0.00151 -0.00629 57 1PZ -0.07335 -0.05277 0.01582 0.01353 -0.01194 6 7 8 9 10 O O O O O Eigenvalues -- -0.90301 -0.84708 -0.77305 -0.74603 -0.71984 1 1 C 1S -0.26886 0.30845 -0.10380 0.11210 -0.23562 2 1PX 0.09937 0.13889 -0.09659 -0.03206 -0.01170 3 1PY 0.11483 0.01446 -0.09812 -0.08494 0.14919 4 1PZ 0.15036 0.15898 -0.15633 -0.04327 0.01499 5 2 C 1S -0.32693 -0.19079 0.26196 0.01066 0.13028 6 1PX -0.10640 0.09848 -0.01575 0.02813 -0.18671 7 1PY 0.08017 -0.09019 -0.17902 -0.07776 0.11984 8 1PZ -0.09602 0.09287 -0.09884 0.11028 -0.14530 9 3 C 1S 0.27606 -0.23710 0.27702 0.03909 -0.13513 10 1PX 0.11151 0.08933 0.11251 0.00129 0.18690 11 1PY -0.10302 -0.06887 0.14494 0.07919 -0.15041 12 1PZ 0.10513 0.09279 0.10571 -0.10754 0.12868 13 4 C 1S 0.28701 0.28092 -0.06486 -0.14344 0.20288 14 1PX 0.03577 0.06158 0.02297 -0.02099 0.10600 15 1PY 0.18824 -0.22148 0.22834 -0.03117 0.08949 16 1PZ 0.02840 0.06193 0.00828 -0.07449 0.08857 17 5 H 1S -0.12879 0.19023 -0.04764 0.07862 -0.18587 18 6 H 1S 0.14726 0.18181 -0.02254 -0.10603 0.17317 19 7 C 1S 0.12264 -0.15681 -0.22827 -0.09572 0.19026 20 1PX -0.18332 -0.21471 -0.07125 -0.04949 0.08800 21 1PY 0.01499 0.05410 -0.27537 -0.00467 -0.16618 22 1PZ -0.10475 -0.10245 -0.11472 -0.01553 -0.00394 23 8 C 1S -0.13773 -0.14293 -0.22214 -0.00848 -0.20278 24 1PX 0.08094 -0.17968 0.12584 0.08578 -0.14623 25 1PY -0.14951 0.19208 0.24863 0.04143 -0.01137 26 1PZ 0.03871 -0.07091 0.13116 0.02250 -0.11553 27 9 H 1S 0.11803 -0.09983 0.24676 0.03696 -0.06812 28 10 H 1S -0.14101 -0.08129 0.24187 -0.00055 0.06932 29 11 C 1S -0.32281 0.31929 0.18377 -0.03704 0.24045 30 1PX -0.02450 -0.07439 0.01514 0.03451 -0.13606 31 1PY 0.02474 0.05246 0.17909 0.00816 0.16858 32 1PZ -0.00925 -0.03614 0.04284 0.00981 -0.06945 33 12 H 1S -0.14333 0.15127 0.18920 -0.00503 0.16031 34 13 H 1S -0.12739 0.20367 0.08501 -0.03265 0.20705 35 14 C 1S 0.36578 0.26801 0.17130 0.10952 -0.22623 36 1PX 0.02246 -0.08323 -0.10534 -0.07727 0.19455 37 1PY -0.00040 0.04154 -0.12232 -0.01182 -0.04204 38 1PZ 0.01285 -0.03587 -0.09233 -0.04143 0.09403 39 15 H 1S 0.16101 0.12723 0.18369 0.08282 -0.14969 40 16 H 1S 0.15401 0.18145 0.07930 0.07707 -0.19784 41 17 O 1S -0.03008 0.03764 0.10545 -0.47378 -0.16656 42 1PX 0.03212 0.06737 -0.05488 0.15168 0.00803 43 1PY 0.04037 0.00400 -0.08443 0.23938 0.08861 44 1PZ -0.02828 -0.03147 0.01124 0.07222 0.03389 45 18 S 1S 0.02837 -0.02488 -0.05815 0.48537 0.17688 46 1PX -0.02768 0.03326 0.00464 -0.06511 -0.00548 47 1PY 0.00367 -0.04269 0.01256 0.04676 0.00951 48 1PZ 0.01935 -0.04217 0.03838 0.00687 -0.00196 49 1D 0 0.00678 -0.00170 0.00290 0.00791 0.00260 50 1D+1 -0.00239 0.00536 -0.00217 -0.00828 0.00128 51 1D-1 0.00387 0.00395 -0.00162 -0.00025 -0.00417 52 1D+2 -0.00551 -0.00843 -0.00015 -0.01045 0.00204 53 1D-2 -0.00081 0.00311 -0.00296 -0.00512 0.00082 54 19 O 1S -0.06124 -0.00031 0.04400 -0.47113 -0.18016 55 1PX -0.00380 0.00994 0.01674 -0.23688 -0.10637 56 1PY 0.00186 -0.01146 0.00839 -0.01613 -0.01359 57 1PZ 0.01037 -0.00961 0.02143 -0.06240 -0.02957 11 12 13 14 15 O O O O O Eigenvalues -- -0.63452 -0.61015 -0.60113 -0.58304 -0.54690 1 1 C 1S -0.04863 -0.05083 0.18347 0.03522 -0.02450 2 1PX -0.13135 -0.07777 -0.04497 0.25911 -0.01986 3 1PY 0.30167 -0.16979 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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 1D-1 0.04277 52 1D+2 0.00000 0.10818 53 1D-2 0.00000 0.00000 0.17313 54 19 O 1S 0.00000 0.00000 0.00000 1.87442 55 1PX 0.00000 0.00000 0.00000 0.00000 1.46054 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 1.65906 57 1PZ 0.00000 1.62126 Gross orbital populations: 1 1 1 C 1S 1.10438 2 1PX 1.10956 3 1PY 1.06175 4 1PZ 1.05241 5 2 C 1S 1.12482 6 1PX 0.87699 7 1PY 1.00167 8 1PZ 0.91619 9 3 C 1S 1.11967 10 1PX 1.05322 11 1PY 1.06751 12 1PZ 1.07794 13 4 C 1S 1.11096 14 1PX 0.98030 15 1PY 0.95772 16 1PZ 0.97052 17 5 H 1S 0.83105 18 6 H 1S 0.85313 19 7 C 1S 1.09844 20 1PX 0.96358 21 1PY 0.96511 22 1PZ 0.96794 23 8 C 1S 1.08637 24 1PX 0.93595 25 1PY 0.94634 26 1PZ 0.94043 27 9 H 1S 0.83145 28 10 H 1S 0.85345 29 11 C 1S 1.12134 30 1PX 1.11051 31 1PY 1.06320 32 1PZ 1.10137 33 12 H 1S 0.83939 34 13 H 1S 0.83833 35 14 C 1S 1.12357 36 1PX 1.03931 37 1PY 1.14805 38 1PZ 1.02335 39 15 H 1S 0.84164 40 16 H 1S 0.84060 41 17 O 1S 1.88529 42 1PX 1.56051 43 1PY 1.58034 44 1PZ 1.58838 45 18 S 1S 1.88334 46 1PX 0.79139 47 1PY 0.86472 48 1PZ 0.80178 49 1D 0 0.06096 50 1D+1 0.09436 51 1D-1 0.04277 52 1D+2 0.10818 53 1D-2 0.17313 54 19 O 1S 1.87442 55 1PX 1.46054 56 1PY 1.65906 57 1PZ 1.62126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.328105 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.919672 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.318339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.019509 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.831052 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853129 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.995073 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.909091 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.831451 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853454 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.396421 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839393 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 0.838329 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.334284 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841642 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840603 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.614523 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.820650 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 O 0.000000 18 S 0.000000 19 O 6.615280 Mulliken charges: 1 1 C -0.328105 2 C 0.080328 3 C -0.318339 4 C -0.019509 5 H 0.168948 6 H 0.146871 7 C 0.004927 8 C 0.090909 9 H 0.168549 10 H 0.146546 11 C -0.396421 12 H 0.160607 13 H 0.161671 14 C -0.334284 15 H 0.158358 16 H 0.159397 17 O -0.614523 18 S 1.179350 19 O -0.615280 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.159158 2 C 0.226874 3 C -0.149790 4 C 0.127362 7 C 0.004927 8 C 0.090909 11 C -0.074143 14 C -0.016529 17 O -0.614523 18 S 1.179350 19 O -0.615280 APT charges: 1 1 C -0.328105 2 C 0.080328 3 C -0.318339 4 C -0.019509 5 H 0.168948 6 H 0.146871 7 C 0.004927 8 C 0.090909 9 H 0.168549 10 H 0.146546 11 C -0.396421 12 H 0.160607 13 H 0.161671 14 C -0.334284 15 H 0.158358 16 H 0.159397 17 O -0.614523 18 S 1.179350 19 O -0.615280 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.159158 2 C 0.226874 3 C -0.149790 4 C 0.127362 7 C 0.004927 8 C 0.090909 11 C -0.074143 14 C -0.016529 17 O -0.614523 18 S 1.179350 19 O -0.615280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1496 Y= 0.4115 Z= 0.0051 Tot= 2.1886 N-N= 3.470065533792D+02 E-N=-6.222508187535D+02 KE=-3.449799016626D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174853 -0.920631 2 O -1.109936 -1.022696 3 O -1.078279 -0.941143 4 O -1.017328 -1.023990 5 O -0.994106 -1.004808 6 O -0.903014 -0.911248 7 O -0.847080 -0.861212 8 O -0.773051 -0.775148 9 O -0.746029 -0.632932 10 O -0.719836 -0.715921 11 O -0.634520 -0.628235 12 O -0.610154 -0.580430 13 O -0.601131 -0.608853 14 O -0.583045 -0.486207 15 O -0.546905 -0.392472 16 O -0.543237 -0.452323 17 O -0.528054 -0.522284 18 O -0.523643 -0.446044 19 O -0.513373 -0.526412 20 O -0.492899 -0.480375 21 O -0.475903 -0.393421 22 O -0.455530 -0.440325 23 O -0.443184 -0.364870 24 O -0.436481 -0.382039 25 O -0.428377 -0.358276 26 O -0.404191 -0.395807 27 O -0.377211 -0.364982 28 O -0.349314 -0.269670 29 O -0.315874 -0.346243 30 V -0.031592 -0.303173 31 V -0.015339 -0.149906 32 V 0.014864 -0.144038 33 V 0.026803 -0.276075 34 V 0.046416 -0.214153 35 V 0.082383 -0.214018 36 V 0.100077 -0.064610 37 V 0.133759 -0.220681 38 V 0.135740 -0.222896 39 V 0.149624 -0.240151 40 V 0.163893 -0.188722 41 V 0.174862 -0.211002 42 V 0.187912 -0.234910 43 V 0.194900 -0.213353 44 V 0.204192 -0.189179 45 V 0.209722 -0.236328 46 V 0.211329 -0.246089 47 V 0.213081 -0.230033 48 V 0.217353 -0.233198 49 V 0.221116 -0.237021 50 V 0.222648 -0.238592 51 V 0.227394 -0.245218 52 V 0.234354 -0.247015 53 V 0.278216 -0.066837 54 V 0.288133 -0.126331 55 V 0.293154 -0.102977 56 V 0.299459 -0.108641 57 V 0.330227 -0.043945 Total kinetic energy from orbitals=-3.449799016626D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.712 13.398 97.531 26.801 3.581 63.686 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 0.000001356 -0.000000113 0.000006724 2 6 -0.006132148 -0.003267396 0.005438798 3 6 -0.001510260 0.000534547 0.002439308 4 6 -0.000004385 -0.000009022 -0.000004451 5 1 -0.000004124 -0.000001174 0.000001013 6 1 0.000004872 0.000001861 0.000001216 7 6 0.000006256 0.000006803 -0.000002828 8 6 -0.000018029 -0.000003078 -0.000006468 9 1 -0.000003196 -0.000006380 -0.000003419 10 1 -0.000000917 0.000005291 0.000006613 11 6 0.000007415 0.000001772 0.000009016 12 1 -0.000002639 -0.000003081 -0.000002194 13 1 -0.000001168 -0.000000176 -0.000001051 14 6 0.000003043 0.000004761 0.000000069 15 1 -0.000001583 -0.000000568 0.000000849 16 1 0.000001128 -0.000002224 -0.000000324 17 8 0.006130876 0.003264198 -0.005448386 18 16 0.001539180 -0.000527928 -0.002433202 19 8 -0.000015678 0.000001909 -0.000001282 ------------------------------------------------------------------- Cartesian Forces: Max 0.006132148 RMS 0.001741513 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011194498 RMS 0.001678698 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02896 0.00193 0.00820 0.01062 0.01163 Eigenvalues --- 0.01707 0.01835 0.01939 0.01972 0.02078 Eigenvalues --- 0.02389 0.02867 0.03953 0.04412 0.04528 Eigenvalues --- 0.04776 0.06841 0.07820 0.08526 0.08548 Eigenvalues --- 0.08657 0.10178 0.10497 0.10685 0.10799 Eigenvalues --- 0.10956 0.13848 0.14154 0.14839 0.15616 Eigenvalues --- 0.17895 0.19281 0.25988 0.26306 0.26849 Eigenvalues --- 0.26934 0.27229 0.27920 0.27944 0.28096 Eigenvalues --- 0.29488 0.36925 0.37844 0.39024 0.45755 Eigenvalues --- 0.49706 0.56841 0.60221 0.72413 0.75601 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R6 D20 D24 D1 D11 1 0.76972 -0.21323 0.20912 0.19018 -0.17876 D21 D25 R18 D4 D12 1 -0.17528 0.16876 -0.15321 0.15292 -0.14136 RFO step: Lambda0=2.914962270D-03 Lambda=-8.32229577D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04595813 RMS(Int)= 0.00123075 Iteration 2 RMS(Cart)= 0.00164534 RMS(Int)= 0.00052249 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00052249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59938 0.00042 0.00000 0.02807 0.02804 2.62742 R2 2.69559 0.00047 0.00000 -0.03124 -0.03120 2.66439 R3 2.05177 0.00000 0.00000 -0.00098 -0.00098 2.05079 R4 2.80870 0.00034 0.00000 0.00640 0.00628 2.81498 R5 2.06252 -0.00001 0.00000 0.00020 0.00020 2.06272 R6 3.77945 0.01119 0.00000 -0.16200 -0.16200 3.61745 R7 2.59653 0.00007 0.00000 0.02829 0.02837 2.62490 R8 2.78990 0.00016 0.00000 0.00250 0.00259 2.79249 R9 2.06231 -0.00001 0.00000 0.00037 0.00037 2.06268 R10 2.06325 0.00000 0.00000 0.00061 0.00061 2.06387 R11 2.81187 0.00044 0.00000 -0.00003 -0.00007 2.81180 R12 2.53322 0.00000 0.00000 -0.00165 -0.00165 2.53157 R13 2.53596 0.00000 0.00000 -0.00126 -0.00126 2.53470 R14 2.03962 0.00000 0.00000 -0.00016 -0.00016 2.03947 R15 2.03983 0.00000 0.00000 -0.00038 -0.00038 2.03945 R16 2.04225 0.00000 0.00000 0.00023 0.00023 2.04247 R17 2.04246 0.00000 0.00000 0.00080 0.00080 2.04326 R18 2.74750 -0.00032 0.00000 0.03691 0.03691 2.78441 R19 2.69199 -0.00002 0.00000 0.01076 0.01076 2.70275 A1 2.06800 0.00062 0.00000 -0.00972 -0.01092 2.05707 A2 2.12081 -0.00041 0.00000 -0.00753 -0.00695 2.11386 A3 2.08370 -0.00010 0.00000 0.01576 0.01632 2.10002 A4 2.10199 -0.00110 0.00000 -0.01900 -0.02093 2.08106 A5 2.11879 0.00048 0.00000 -0.00280 -0.00316 2.11563 A6 1.67786 0.00197 0.00000 0.03308 0.03346 1.71132 A7 2.04025 0.00040 0.00000 0.00672 0.00634 2.04659 A8 1.56652 0.00181 0.00000 0.02712 0.02757 1.59409 A9 1.66165 -0.00284 0.00000 0.00643 0.00625 1.66790 A10 2.11457 -0.00038 0.00000 -0.01720 -0.01977 2.09481 A11 2.10258 0.00024 0.00000 -0.00949 -0.01075 2.09183 A12 2.03340 0.00021 0.00000 0.00079 -0.00073 2.03267 A13 2.09661 0.00020 0.00000 -0.00614 -0.00725 2.08936 A14 2.07040 -0.00009 0.00000 0.01358 0.01406 2.08446 A15 2.10934 -0.00004 0.00000 -0.00922 -0.00872 2.10062 A16 2.01954 0.00058 0.00000 -0.00880 -0.00997 2.00956 A17 2.10350 -0.00026 0.00000 0.00253 0.00311 2.10661 A18 2.15994 -0.00032 0.00000 0.00635 0.00693 2.16687 A19 2.01706 0.00016 0.00000 -0.00816 -0.00916 2.00789 A20 2.11524 -0.00009 0.00000 0.00610 0.00659 2.12183 A21 2.15084 -0.00008 0.00000 0.00212 0.00261 2.15345 A22 2.15412 0.00000 0.00000 -0.00027 -0.00027 2.15384 A23 2.15820 0.00000 0.00000 0.00032 0.00032 2.15852 A24 1.97080 0.00000 0.00000 -0.00006 -0.00006 1.97074 A25 2.15349 0.00000 0.00000 0.00137 0.00137 2.15486 A26 2.15697 0.00000 0.00000 -0.00156 -0.00156 2.15541 A27 1.97272 0.00000 0.00000 0.00018 0.00018 1.97290 A28 2.07777 0.00793 0.00000 0.01087 0.01087 2.08864 A29 2.27735 0.00001 0.00000 -0.03716 -0.03716 2.24018 D1 -0.44677 -0.00006 0.00000 -0.09211 -0.09175 -0.53852 D2 2.92638 0.00104 0.00000 -0.01527 -0.01539 2.91099 D3 1.18221 0.00306 0.00000 -0.04344 -0.04360 1.13861 D4 2.85232 -0.00086 0.00000 -0.08264 -0.08232 2.77000 D5 -0.05772 0.00025 0.00000 -0.00580 -0.00596 -0.06368 D6 -1.80189 0.00227 0.00000 -0.03398 -0.03417 -1.83606 D7 0.01063 0.00042 0.00000 -0.00286 -0.00289 0.00774 D8 -3.00672 -0.00018 0.00000 0.01386 0.01402 -2.99270 D9 2.99815 0.00117 0.00000 -0.01421 -0.01437 2.98379 D10 -0.01919 0.00056 0.00000 0.00250 0.00254 -0.01665 D11 0.47424 0.00011 0.00000 0.08733 0.08697 0.56121 D12 -2.64629 0.00065 0.00000 0.08334 0.08314 -2.56315 D13 -2.88881 -0.00092 0.00000 0.01281 0.01255 -2.87626 D14 0.27385 -0.00039 0.00000 0.00881 0.00872 0.28257 D15 -1.21828 -0.00317 0.00000 0.03415 0.03422 -1.18406 D16 1.94438 -0.00263 0.00000 0.03015 0.03038 1.97476 D17 -0.92067 0.00058 0.00000 0.03435 0.03458 -0.88610 D18 1.18418 -0.00019 0.00000 0.02047 0.02032 1.20449 D19 -3.05709 0.00028 0.00000 0.03020 0.03013 -3.02697 D20 0.38731 -0.00059 0.00000 0.10213 0.10183 0.48913 D21 -2.88134 0.00002 0.00000 0.08668 0.08640 -2.79494 D22 -3.03547 -0.00027 0.00000 -0.00689 -0.00649 -3.04195 D23 -0.02093 0.00035 0.00000 -0.02234 -0.02191 -0.04284 D24 -0.33179 0.00064 0.00000 -0.09968 -0.09927 -0.43106 D25 2.79942 0.00014 0.00000 -0.09387 -0.09355 2.70587 D26 3.08035 0.00032 0.00000 0.00667 0.00691 3.08726 D27 -0.07162 -0.00018 0.00000 0.01248 0.01262 -0.05900 D28 -0.08469 -0.00055 0.00000 0.00729 0.00743 -0.07726 D29 3.06751 -0.00003 0.00000 0.00132 0.00158 3.06909 D30 3.03508 -0.00110 0.00000 0.01137 0.01135 3.04643 D31 -0.09590 -0.00058 0.00000 0.00540 0.00550 -0.09040 D32 -0.03005 -0.00028 0.00000 0.00285 0.00277 -0.02728 D33 3.10858 -0.00028 0.00000 0.00197 0.00189 3.11047 D34 3.13437 0.00029 0.00000 -0.00129 -0.00121 3.13316 D35 -0.01019 0.00028 0.00000 -0.00216 -0.00208 -0.01227 D36 -0.00224 0.00027 0.00000 -0.00577 -0.00574 -0.00797 D37 -3.13072 0.00027 0.00000 -0.00505 -0.00501 -3.13573 D38 3.12816 -0.00027 0.00000 0.00043 0.00040 3.12856 D39 -0.00032 -0.00027 0.00000 0.00116 0.00112 0.00080 D40 1.88700 -0.00001 0.00000 -0.03997 -0.03997 1.84703 Item Value Threshold Converged? Maximum Force 0.011194 0.000450 NO RMS Force 0.001679 0.000300 NO Maximum Displacement 0.150226 0.001800 NO RMS Displacement 0.046279 0.001200 NO Predicted change in Energy= 1.165508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090686 -1.620377 1.158402 2 6 0 -0.676160 -1.542902 0.001218 3 6 0 0.203782 0.797400 1.142141 4 6 0 0.540792 -0.413884 1.732597 5 1 0 0.464596 -2.572568 1.520680 6 1 0 1.257516 -0.446027 2.556044 7 6 0 -1.553982 -0.358426 -0.211917 8 6 0 -1.044688 0.917003 0.360682 9 1 0 0.626566 1.726520 1.528686 10 1 0 -0.874019 -2.427691 -0.606627 11 6 0 -1.660225 2.097402 0.196766 12 1 0 -1.297438 3.020779 0.621643 13 1 0 -2.574984 2.222765 -0.362013 14 6 0 -2.720382 -0.479255 -0.859655 15 1 0 -3.076182 -1.410193 -1.277930 16 1 0 -3.404635 0.343382 -1.015081 17 8 0 0.661846 -0.816122 -1.158945 18 16 0 1.420064 0.376153 -0.741064 19 8 0 2.775899 0.453422 -0.292390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390371 0.000000 3 C 2.420475 2.748275 0.000000 4 C 1.409936 2.398609 1.389037 0.000000 5 H 1.085229 2.161088 3.401176 2.170398 0.000000 6 H 2.166562 3.386647 2.157681 1.092150 2.494569 7 C 2.485000 1.489625 2.501827 2.858721 3.461065 8 C 2.892011 2.513197 1.477721 2.483376 3.975002 9 H 3.409691 3.836583 1.091525 2.151805 4.302145 10 H 2.167426 1.091547 3.823749 3.395449 2.517601 11 C 4.220464 3.776035 2.461353 3.675569 5.298701 12 H 4.873944 4.647375 2.732763 4.050953 5.932838 13 H 4.918048 4.232932 3.466364 4.587741 5.981538 14 C 3.643737 2.459937 3.766665 4.166449 4.493556 15 H 4.001118 2.722854 4.635555 4.810239 4.660520 16 H 4.560444 3.469222 4.228523 4.867194 5.468436 17 O 2.518559 1.914274 2.847503 2.921893 3.210046 18 S 3.059632 2.937331 2.281064 2.741583 3.837103 19 O 3.689959 3.998528 2.965128 3.138231 4.217339 6 7 8 9 10 6 H 0.000000 7 C 3.946366 0.000000 8 C 3.460868 1.487941 0.000000 9 H 2.484657 3.483028 2.193773 0.000000 10 H 4.298013 2.213596 3.485943 4.905994 0.000000 11 C 4.533038 2.491867 1.341304 2.672261 4.662621 12 H 4.721064 3.489937 2.134913 2.489905 5.601228 13 H 5.506865 2.779842 2.137547 3.751123 4.957808 14 C 5.243260 1.339647 2.499342 4.666013 2.696199 15 H 5.865996 2.135344 3.496836 5.605926 2.517037 16 H 5.925517 2.136006 2.791257 4.963306 3.774877 17 O 3.780600 2.452802 2.867969 3.699950 2.293706 18 S 3.401959 3.108787 2.753428 2.757697 3.625249 19 O 3.350831 4.406068 3.903625 3.091395 4.660628 11 12 13 14 15 11 C 0.000000 12 H 1.079240 0.000000 13 H 1.079228 1.799035 0.000000 14 C 2.979785 4.058232 2.751309 0.000000 15 H 4.059912 5.138659 3.780012 1.080830 0.000000 16 H 2.754656 3.779894 2.155667 1.081244 1.803329 17 O 3.964667 4.661662 4.510765 3.412114 3.786810 18 S 3.651083 4.029372 4.417473 4.229549 4.867801 19 O 4.756168 4.900903 5.636255 5.603640 6.220225 16 17 18 19 16 H 0.000000 17 O 4.231006 0.000000 18 S 4.832586 1.473445 0.000000 19 O 6.223615 2.613786 1.430233 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126978 -1.587422 1.192045 2 6 0 -0.663909 -1.549049 0.049173 3 6 0 0.213068 0.830101 1.109162 4 6 0 0.575273 -0.361314 1.724596 5 1 0 0.518606 -2.525585 1.571783 6 1 0 1.308806 -0.363850 2.533742 7 6 0 -1.558860 -0.379977 -0.177353 8 6 0 -1.052184 0.915616 0.350556 9 1 0 0.633313 1.773632 1.462107 10 1 0 -0.864249 -2.451846 -0.530737 11 6 0 -1.683881 2.084680 0.167952 12 1 0 -1.322780 3.022870 0.560590 13 1 0 -2.611074 2.185421 -0.375094 14 6 0 -2.736712 -0.530348 -0.797601 15 1 0 -3.090612 -1.475847 -1.183583 16 1 0 -3.432992 0.280609 -0.960794 17 8 0 0.642283 -0.839666 -1.157096 18 16 0 1.395606 0.371267 -0.786709 19 8 0 2.759298 0.474742 -0.368137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5706967 0.9450066 0.8594825 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 348.1476219579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.012274 -0.005935 -0.003708 Ang= 1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.634070725994E-02 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 1.0002 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 0.002742954 0.001207050 0.002996817 2 6 0.000332562 0.001220781 -0.004063501 3 6 0.000912712 0.002709029 -0.002633918 4 6 0.000441597 -0.004513566 0.000997612 5 1 -0.000202182 -0.000031445 0.000242873 6 1 -0.000240803 -0.000018273 0.000169034 7 6 -0.000832692 0.000160195 -0.000102832 8 6 -0.000845472 0.000228495 -0.000000528 9 1 -0.000197417 0.000291975 0.000535385 10 1 -0.000182681 -0.000231456 0.000001207 11 6 0.000051111 -0.000172832 0.000004800 12 1 0.000004849 0.000008671 0.000011645 13 1 0.000012120 0.000005807 -0.000052988 14 6 0.000084716 0.000076778 0.000081307 15 1 -0.000001578 0.000000180 0.000015698 16 1 0.000020095 0.000005466 -0.000038611 17 8 -0.003206969 -0.003989849 0.000192160 18 16 0.000600503 0.002997014 0.001271439 19 8 0.000506575 0.000045980 0.000372401 ------------------------------------------------------------------- Cartesian Forces: Max 0.004513566 RMS 0.001405400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003523251 RMS 0.000839806 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.04876 0.00194 0.00852 0.01074 0.01268 Eigenvalues --- 0.01712 0.01833 0.01939 0.01977 0.02071 Eigenvalues --- 0.02385 0.02865 0.04131 0.04413 0.04547 Eigenvalues --- 0.04783 0.06851 0.07799 0.08526 0.08548 Eigenvalues --- 0.08658 0.10160 0.10477 0.10684 0.10798 Eigenvalues --- 0.10928 0.13825 0.14148 0.14837 0.15603 Eigenvalues --- 0.17890 0.19268 0.25988 0.26299 0.26849 Eigenvalues --- 0.26934 0.27223 0.27904 0.27943 0.28095 Eigenvalues --- 0.29219 0.36904 0.37817 0.39023 0.45752 Eigenvalues --- 0.49704 0.56803 0.60183 0.72328 0.75601 Eigenvalues --- 0.77066 Eigenvectors required to have negative eigenvalues: R6 D20 D24 R18 D21 1 0.76743 -0.20625 0.20009 -0.18106 -0.17493 D1 D11 D25 D4 R2 1 0.17210 -0.16252 0.16149 0.14679 0.13906 RFO step: Lambda0=4.314824856D-04 Lambda=-1.81269438D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01398328 RMS(Int)= 0.00010045 Iteration 2 RMS(Cart)= 0.00014352 RMS(Int)= 0.00003967 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62742 0.00328 0.00000 -0.00447 -0.00448 2.62294 R2 2.66439 -0.00179 0.00000 0.00521 0.00521 2.66960 R3 2.05079 0.00004 0.00000 0.00044 0.00044 2.05123 R4 2.81498 0.00052 0.00000 -0.00224 -0.00225 2.81273 R5 2.06272 0.00022 0.00000 0.00003 0.00003 2.06275 R6 3.61745 -0.00294 0.00000 0.06619 0.06619 3.68365 R7 2.62490 0.00352 0.00000 -0.00318 -0.00317 2.62173 R8 2.79249 0.00094 0.00000 0.00013 0.00014 2.79262 R9 2.06268 0.00036 0.00000 0.00032 0.00032 2.06300 R10 2.06387 -0.00003 0.00000 -0.00040 -0.00040 2.06346 R11 2.81180 0.00021 0.00000 0.00012 0.00011 2.81191 R12 2.53157 -0.00013 0.00000 0.00045 0.00045 2.53201 R13 2.53470 -0.00017 0.00000 0.00023 0.00023 2.53493 R14 2.03947 0.00001 0.00000 0.00010 0.00010 2.03957 R15 2.03945 0.00002 0.00000 0.00016 0.00016 2.03960 R16 2.04247 -0.00001 0.00000 -0.00001 -0.00001 2.04247 R17 2.04326 0.00000 0.00000 -0.00017 -0.00017 2.04308 R18 2.78441 0.00350 0.00000 -0.00515 -0.00515 2.77925 R19 2.70275 0.00060 0.00000 -0.00153 -0.00153 2.70122 A1 2.05707 -0.00005 0.00000 0.00431 0.00418 2.06125 A2 2.11386 0.00016 0.00000 0.00084 0.00088 2.11474 A3 2.10002 -0.00010 0.00000 -0.00349 -0.00345 2.09657 A4 2.08106 0.00025 0.00000 0.00738 0.00720 2.08826 A5 2.11563 -0.00022 0.00000 0.00008 0.00003 2.11567 A6 1.71132 -0.00043 0.00000 -0.01266 -0.01262 1.69870 A7 2.04659 -0.00001 0.00000 -0.00106 -0.00110 2.04549 A8 1.59409 -0.00038 0.00000 -0.00736 -0.00731 1.58678 A9 1.66790 0.00074 0.00000 -0.00109 -0.00111 1.66679 A10 2.09481 -0.00017 0.00000 0.00441 0.00428 2.09909 A11 2.09183 -0.00002 0.00000 0.00139 0.00137 2.09320 A12 2.03267 0.00002 0.00000 0.00049 0.00047 2.03313 A13 2.08936 -0.00020 0.00000 0.00226 0.00216 2.09152 A14 2.08446 0.00008 0.00000 -0.00221 -0.00218 2.08228 A15 2.10062 0.00011 0.00000 0.00097 0.00101 2.10164 A16 2.00956 -0.00020 0.00000 0.00334 0.00323 2.01279 A17 2.10661 0.00018 0.00000 -0.00100 -0.00094 2.10568 A18 2.16687 0.00003 0.00000 -0.00236 -0.00230 2.16457 A19 2.00789 0.00024 0.00000 0.00362 0.00353 2.01142 A20 2.12183 -0.00007 0.00000 -0.00239 -0.00235 2.11949 A21 2.15345 -0.00017 0.00000 -0.00123 -0.00119 2.15227 A22 2.15384 0.00000 0.00000 0.00007 0.00007 2.15391 A23 2.15852 0.00000 0.00000 -0.00001 -0.00001 2.15852 A24 1.97074 0.00001 0.00000 -0.00006 -0.00006 1.97069 A25 2.15486 -0.00001 0.00000 -0.00042 -0.00042 2.15445 A26 2.15541 0.00001 0.00000 0.00046 0.00046 2.15587 A27 1.97290 0.00000 0.00000 -0.00004 -0.00004 1.97287 A28 2.08864 -0.00290 0.00000 -0.00960 -0.00960 2.07904 A29 2.24018 0.00011 0.00000 0.00604 0.00604 2.24623 D1 -0.53852 -0.00003 0.00000 0.03073 0.03078 -0.50774 D2 2.91099 -0.00011 0.00000 0.00685 0.00686 2.91784 D3 1.13861 -0.00067 0.00000 0.01634 0.01632 1.15492 D4 2.77000 -0.00007 0.00000 0.01982 0.01985 2.78985 D5 -0.06368 -0.00015 0.00000 -0.00406 -0.00407 -0.06775 D6 -1.83606 -0.00071 0.00000 0.00543 0.00540 -1.83067 D7 0.00774 -0.00026 0.00000 -0.00405 -0.00404 0.00370 D8 -2.99270 -0.00026 0.00000 -0.01236 -0.01234 -3.00504 D9 2.98379 -0.00019 0.00000 0.00719 0.00719 2.99097 D10 -0.01665 -0.00020 0.00000 -0.00111 -0.00111 -0.01776 D11 0.56121 0.00005 0.00000 -0.02948 -0.02952 0.53169 D12 -2.56315 -0.00007 0.00000 -0.02863 -0.02866 -2.59181 D13 -2.87626 0.00010 0.00000 -0.00641 -0.00642 -2.88268 D14 0.28257 -0.00002 0.00000 -0.00556 -0.00556 0.27701 D15 -1.18406 0.00073 0.00000 -0.01158 -0.01157 -1.19563 D16 1.97476 0.00061 0.00000 -0.01072 -0.01070 1.96406 D17 -0.88610 -0.00043 0.00000 -0.01570 -0.01568 -0.90177 D18 1.20449 -0.00028 0.00000 -0.01086 -0.01087 1.19363 D19 -3.02697 -0.00029 0.00000 -0.01291 -0.01293 -3.03989 D20 0.48913 0.00028 0.00000 -0.02449 -0.02451 0.46463 D21 -2.79494 0.00028 0.00000 -0.01637 -0.01637 -2.81131 D22 -3.04195 -0.00023 0.00000 -0.00604 -0.00603 -3.04799 D23 -0.04284 -0.00023 0.00000 0.00209 0.00210 -0.04074 D24 -0.43106 -0.00030 0.00000 0.02376 0.02379 -0.40727 D25 2.70587 -0.00017 0.00000 0.02280 0.02281 2.72868 D26 3.08726 0.00019 0.00000 0.00576 0.00577 3.09303 D27 -0.05900 0.00032 0.00000 0.00479 0.00479 -0.05421 D28 -0.07726 0.00015 0.00000 0.00242 0.00242 -0.07484 D29 3.06909 0.00002 0.00000 0.00341 0.00342 3.07251 D30 3.04643 0.00028 0.00000 0.00155 0.00154 3.04797 D31 -0.09040 0.00015 0.00000 0.00254 0.00254 -0.08786 D32 -0.02728 0.00008 0.00000 -0.00036 -0.00037 -0.02765 D33 3.11047 0.00010 0.00000 0.00044 0.00044 3.11091 D34 3.13316 -0.00005 0.00000 0.00051 0.00052 3.13368 D35 -0.01227 -0.00003 0.00000 0.00132 0.00133 -0.01094 D36 -0.00797 -0.00008 0.00000 0.00110 0.00110 -0.00687 D37 -3.13573 -0.00011 0.00000 0.00042 0.00042 -3.13530 D38 3.12856 0.00007 0.00000 0.00006 0.00006 3.12862 D39 0.00080 0.00003 0.00000 -0.00062 -0.00062 0.00018 D40 1.84703 -0.00040 0.00000 0.00950 0.00950 1.85653 Item Value Threshold Converged? Maximum Force 0.003523 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.042782 0.001800 NO RMS Displacement 0.014004 0.001200 NO Predicted change in Energy= 1.267387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094421 -1.623903 1.159449 2 6 0 -0.689756 -1.550294 0.016560 3 6 0 0.195529 0.796921 1.159681 4 6 0 0.544929 -0.415598 1.736290 5 1 0 0.475639 -2.574544 1.518869 6 1 0 1.265579 -0.450685 2.555900 7 6 0 -1.555677 -0.360465 -0.206873 8 6 0 -1.045996 0.914403 0.366783 9 1 0 0.613301 1.726579 1.550833 10 1 0 -0.893404 -2.436131 -0.587865 11 6 0 -1.657258 2.096043 0.194990 12 1 0 -1.295278 3.019737 0.619997 13 1 0 -2.567232 2.222321 -0.371504 14 6 0 -2.717150 -0.474947 -0.865024 15 1 0 -3.075098 -1.404657 -1.284188 16 1 0 -3.394256 0.351725 -1.029444 17 8 0 0.671950 -0.821599 -1.172783 18 16 0 1.417524 0.376417 -0.758194 19 8 0 2.771284 0.476061 -0.310244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388001 0.000000 3 C 2.422934 2.756787 0.000000 4 C 1.412693 2.401968 1.387357 0.000000 5 H 1.085462 2.159667 3.402095 2.170972 0.000000 6 H 2.167516 3.388322 2.156607 1.091938 2.492030 7 C 2.487155 1.488434 2.504743 2.862074 3.465051 8 C 2.893418 2.514815 1.477793 2.485054 3.976861 9 H 3.412938 3.845757 1.091695 2.151277 4.303443 10 H 2.165322 1.091563 3.833055 3.398978 2.516300 11 C 4.223335 3.776727 2.459912 3.678800 5.302479 12 H 4.877055 4.649299 2.730326 4.053887 5.936337 13 H 4.921550 4.231800 3.465421 4.592054 5.986859 14 C 3.650140 2.458432 3.768392 4.172710 4.503904 15 H 4.008152 2.720847 4.638582 4.817273 4.672632 16 H 4.567847 3.467869 4.228123 4.873935 5.480240 17 O 2.533089 1.949302 2.878711 2.940014 3.218127 18 S 3.070707 2.958563 2.312648 2.758834 3.844520 19 O 3.706135 4.023893 2.982975 3.152778 4.233418 6 7 8 9 10 6 H 0.000000 7 C 3.949753 0.000000 8 C 3.463968 1.488001 0.000000 9 H 2.485177 3.485649 2.194281 0.000000 10 H 4.299589 2.211820 3.487222 4.916537 0.000000 11 C 4.539019 2.491233 1.341427 2.670254 4.662288 12 H 4.727531 3.489597 2.135109 2.486241 5.602404 13 H 5.514082 2.778692 2.137727 3.749258 4.954764 14 C 5.250280 1.339883 2.498079 4.666367 2.692417 15 H 5.873484 2.135318 3.495855 5.607698 2.511691 16 H 5.934022 2.136400 2.789334 4.960702 3.771126 17 O 3.793818 2.471427 2.887093 3.730247 2.323612 18 S 3.419124 3.112375 2.761147 2.793084 3.644150 19 O 3.367608 4.408294 3.901555 3.111959 4.689122 11 12 13 14 15 11 C 0.000000 12 H 1.079292 0.000000 13 H 1.079312 1.799115 0.000000 14 C 2.976069 4.054605 2.746141 0.000000 15 H 4.056247 5.135070 3.774373 1.080827 0.000000 16 H 2.749371 3.774209 2.148483 1.081153 1.803229 17 O 3.976009 4.673320 4.516614 3.420655 3.793776 18 S 3.649652 4.030614 4.408534 4.222767 4.861332 19 O 4.742529 4.885956 5.617200 5.597776 6.218187 16 17 18 19 16 H 0.000000 17 O 4.234532 0.000000 18 S 4.819482 1.470717 0.000000 19 O 6.208589 2.614402 1.429424 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118881 -1.600972 1.184619 2 6 0 -0.682489 -1.554614 0.052274 3 6 0 0.202503 0.820059 1.137442 4 6 0 0.569067 -0.378790 1.731708 5 1 0 0.512182 -2.541918 1.556321 6 1 0 1.301898 -0.393239 2.541078 7 6 0 -1.560161 -0.375299 -0.180842 8 6 0 -1.051335 0.913783 0.360925 9 1 0 0.619246 1.759884 1.504665 10 1 0 -0.888581 -2.453207 -0.532161 11 6 0 -1.673566 2.087662 0.175820 12 1 0 -1.312068 3.021783 0.577827 13 1 0 -2.592640 2.196797 -0.379434 14 6 0 -2.730306 -0.510367 -0.819436 15 1 0 -3.087644 -1.450363 -1.215547 16 1 0 -3.415701 0.308301 -0.989463 17 8 0 0.656328 -0.839302 -1.170704 18 16 0 1.399236 0.371547 -0.789993 19 8 0 2.758667 0.489106 -0.364103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5559588 0.9415880 0.8588763 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 347.6740335302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003685 0.001536 0.001167 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.643612924279E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0002 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 -0.000472606 -0.000264904 -0.000566440 2 6 -0.000333358 -0.000301437 0.000921125 3 6 -0.000319185 -0.000354875 0.000403192 4 6 0.000009807 0.000705335 -0.000106520 5 1 0.000063248 0.000003672 -0.000060907 6 1 0.000064472 -0.000009590 -0.000038072 7 6 0.000271969 -0.000026470 -0.000016392 8 6 0.000128706 -0.000032334 -0.000020837 9 1 0.000071847 -0.000046274 -0.000123551 10 1 0.000074391 0.000074147 -0.000027528 11 6 -0.000010495 0.000031112 -0.000016810 12 1 -0.000000966 -0.000001933 -0.000003141 13 1 0.000001244 0.000001384 0.000007623 14 6 -0.000009009 -0.000020986 -0.000034391 15 1 -0.000000541 -0.000001782 -0.000007231 16 1 -0.000006722 0.000001697 0.000010394 17 8 0.000561039 0.000735259 -0.000129615 18 16 -0.000076547 -0.000499654 -0.000076120 19 8 -0.000017295 0.000007633 -0.000114780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921125 RMS 0.000260070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612852 RMS 0.000147488 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06043 0.00199 0.00865 0.01076 0.01320 Eigenvalues --- 0.01709 0.01840 0.01939 0.01976 0.02088 Eigenvalues --- 0.02425 0.02867 0.04177 0.04414 0.04569 Eigenvalues --- 0.04789 0.06854 0.07825 0.08526 0.08553 Eigenvalues --- 0.08662 0.10170 0.10484 0.10685 0.10799 Eigenvalues --- 0.10936 0.13837 0.14150 0.14838 0.15611 Eigenvalues --- 0.17892 0.19271 0.25988 0.26306 0.26849 Eigenvalues --- 0.26934 0.27227 0.27915 0.27944 0.28096 Eigenvalues --- 0.29397 0.36913 0.37827 0.39024 0.45753 Eigenvalues --- 0.49705 0.56821 0.60181 0.72341 0.75601 Eigenvalues --- 0.77067 Eigenvectors required to have negative eigenvalues: R6 D20 D24 R18 D1 1 0.76901 -0.20059 0.19306 -0.18889 0.17232 D21 D11 D25 D4 R2 1 -0.17088 -0.16392 0.15850 0.14718 0.14548 RFO step: Lambda0=1.403893672D-05 Lambda=-5.50359433D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00279500 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62294 -0.00060 0.00000 0.00098 0.00098 2.62392 R2 2.66960 0.00036 0.00000 -0.00114 -0.00114 2.66846 R3 2.05123 0.00000 0.00000 -0.00005 -0.00005 2.05118 R4 2.81273 -0.00014 0.00000 0.00020 0.00020 2.81293 R5 2.06275 -0.00006 0.00000 -0.00003 -0.00003 2.06273 R6 3.68365 0.00061 0.00000 -0.01039 -0.01039 3.67325 R7 2.62173 -0.00043 0.00000 0.00119 0.00120 2.62292 R8 2.79262 -0.00020 0.00000 0.00006 0.00006 2.79268 R9 2.06300 -0.00006 0.00000 0.00003 0.00003 2.06303 R10 2.06346 0.00001 0.00000 0.00005 0.00005 2.06352 R11 2.81191 -0.00009 0.00000 -0.00006 -0.00006 2.81185 R12 2.53201 0.00003 0.00000 -0.00003 -0.00003 2.53198 R13 2.53493 0.00003 0.00000 -0.00006 -0.00006 2.53487 R14 2.03957 0.00000 0.00000 -0.00001 -0.00001 2.03955 R15 2.03960 0.00000 0.00000 -0.00002 -0.00002 2.03958 R16 2.04247 0.00000 0.00000 0.00001 0.00001 2.04247 R17 2.04308 0.00000 0.00000 0.00004 0.00004 2.04312 R18 2.77925 -0.00050 0.00000 0.00142 0.00142 2.78068 R19 2.70122 -0.00005 0.00000 0.00047 0.00047 2.70169 A1 2.06125 -0.00006 0.00000 -0.00074 -0.00074 2.06051 A2 2.11474 0.00000 0.00000 -0.00023 -0.00023 2.11451 A3 2.09657 0.00005 0.00000 0.00069 0.00069 2.09726 A4 2.08826 0.00004 0.00000 -0.00053 -0.00053 2.08773 A5 2.11567 0.00004 0.00000 -0.00013 -0.00013 2.11554 A6 1.69870 -0.00001 0.00000 0.00154 0.00154 1.70023 A7 2.04549 -0.00006 0.00000 0.00019 0.00019 2.04568 A8 1.58678 0.00003 0.00000 -0.00018 -0.00018 1.58660 A9 1.66679 -0.00009 0.00000 0.00031 0.00031 1.66710 A10 2.09909 0.00007 0.00000 -0.00069 -0.00070 2.09839 A11 2.09320 -0.00002 0.00000 -0.00049 -0.00049 2.09271 A12 2.03313 -0.00001 0.00000 -0.00004 -0.00004 2.03309 A13 2.09152 0.00001 0.00000 -0.00052 -0.00052 2.09100 A14 2.08228 -0.00001 0.00000 0.00052 0.00052 2.08280 A15 2.10164 0.00000 0.00000 -0.00020 -0.00020 2.10144 A16 2.01279 0.00009 0.00000 -0.00045 -0.00045 2.01233 A17 2.10568 -0.00007 0.00000 0.00011 0.00011 2.10578 A18 2.16457 -0.00002 0.00000 0.00036 0.00036 2.16493 A19 2.01142 -0.00009 0.00000 -0.00068 -0.00068 2.01074 A20 2.11949 0.00005 0.00000 0.00041 0.00041 2.11989 A21 2.15227 0.00005 0.00000 0.00027 0.00028 2.15254 A22 2.15391 0.00000 0.00000 0.00000 0.00000 2.15392 A23 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A24 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 A25 2.15445 0.00000 0.00000 0.00009 0.00009 2.15453 A26 2.15587 0.00000 0.00000 -0.00009 -0.00009 2.15578 A27 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 A28 2.07904 0.00053 0.00000 0.00173 0.00173 2.08077 A29 2.24623 -0.00001 0.00000 -0.00133 -0.00133 2.24490 D1 -0.50774 0.00006 0.00000 -0.00418 -0.00418 -0.51192 D2 2.91784 -0.00001 0.00000 -0.00226 -0.00226 2.91558 D3 1.15492 0.00009 0.00000 -0.00359 -0.00359 1.15134 D4 2.78985 0.00008 0.00000 -0.00222 -0.00222 2.78764 D5 -0.06775 0.00001 0.00000 -0.00030 -0.00030 -0.06805 D6 -1.83067 0.00011 0.00000 -0.00162 -0.00163 -1.83229 D7 0.00370 0.00005 0.00000 0.00038 0.00038 0.00408 D8 -3.00504 0.00006 0.00000 0.00206 0.00206 -3.00298 D9 2.99097 0.00002 0.00000 -0.00164 -0.00164 2.98933 D10 -0.01776 0.00003 0.00000 0.00004 0.00004 -0.01773 D11 0.53169 -0.00005 0.00000 0.00296 0.00296 0.53465 D12 -2.59181 -0.00004 0.00000 0.00219 0.00219 -2.58962 D13 -2.88268 0.00004 0.00000 0.00108 0.00107 -2.88161 D14 0.27701 0.00005 0.00000 0.00030 0.00030 0.27731 D15 -1.19563 -0.00005 0.00000 0.00135 0.00135 -1.19429 D16 1.96406 -0.00005 0.00000 0.00057 0.00057 1.96463 D17 -0.90177 0.00012 0.00000 0.00425 0.00425 -0.89752 D18 1.19363 0.00017 0.00000 0.00383 0.00383 1.19745 D19 -3.03989 0.00011 0.00000 0.00402 0.00402 -3.03588 D20 0.46463 -0.00009 0.00000 0.00465 0.00465 0.46928 D21 -2.81131 -0.00010 0.00000 0.00301 0.00301 -2.80831 D22 -3.04799 0.00007 0.00000 0.00086 0.00086 -3.04712 D23 -0.04074 0.00005 0.00000 -0.00078 -0.00078 -0.04152 D24 -0.40727 0.00007 0.00000 -0.00558 -0.00558 -0.41285 D25 2.72868 0.00008 0.00000 -0.00495 -0.00495 2.72373 D26 3.09303 -0.00007 0.00000 -0.00183 -0.00183 3.09120 D27 -0.05421 -0.00007 0.00000 -0.00120 -0.00120 -0.05540 D28 -0.07484 0.00001 0.00000 0.00185 0.00185 -0.07299 D29 3.07251 0.00000 0.00000 0.00120 0.00120 3.07372 D30 3.04797 0.00000 0.00000 0.00265 0.00265 3.05062 D31 -0.08786 0.00000 0.00000 0.00201 0.00201 -0.08586 D32 -0.02765 -0.00001 0.00000 0.00050 0.00050 -0.02715 D33 3.11091 -0.00001 0.00000 0.00044 0.00044 3.11135 D34 3.13368 0.00000 0.00000 -0.00033 -0.00033 3.13335 D35 -0.01094 -0.00001 0.00000 -0.00040 -0.00040 -0.01134 D36 -0.00687 0.00000 0.00000 -0.00049 -0.00049 -0.00736 D37 -3.13530 0.00000 0.00000 -0.00036 -0.00036 -3.13567 D38 3.12862 0.00000 0.00000 0.00019 0.00019 3.12881 D39 0.00018 0.00001 0.00000 0.00032 0.00032 0.00050 D40 1.85653 0.00022 0.00000 -0.00044 -0.00044 1.85609 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.010396 0.001800 NO RMS Displacement 0.002793 0.001200 NO Predicted change in Energy= 4.269316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093932 -1.623253 1.159946 2 6 0 -0.688483 -1.549315 0.015244 3 6 0 0.197339 0.797126 1.155721 4 6 0 0.544990 -0.415177 1.735355 5 1 0 0.474193 -2.574109 1.519730 6 1 0 1.265729 -0.449330 2.554964 7 6 0 -1.555715 -0.360185 -0.207534 8 6 0 -1.046260 0.914771 0.366045 9 1 0 0.616390 1.726798 1.545506 10 1 0 -0.890928 -2.435050 -0.589707 11 6 0 -1.658730 2.096057 0.196380 12 1 0 -1.296571 3.019699 0.621328 13 1 0 -2.570004 2.222068 -0.368060 14 6 0 -2.717138 -0.475394 -0.865613 15 1 0 -3.074547 -1.405265 -1.284892 16 1 0 -3.394806 0.350890 -1.029797 17 8 0 0.668801 -0.819891 -1.169696 18 16 0 1.417834 0.376384 -0.753642 19 8 0 2.773025 0.470559 -0.308043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388519 0.000000 3 C 2.422590 2.755204 0.000000 4 C 1.412089 2.401356 1.387990 0.000000 5 H 1.085435 2.159976 3.402113 2.170828 0.000000 6 H 2.167320 3.388081 2.157079 1.091966 2.492574 7 C 2.487303 1.488539 2.504202 2.861958 3.464884 8 C 2.893421 2.514515 1.477825 2.485126 3.976814 9 H 3.412397 3.844127 1.091708 2.151556 4.303334 10 H 2.165699 1.091548 3.831162 3.398185 2.516469 11 C 4.222979 3.776628 2.460193 3.678467 5.301986 12 H 4.876536 4.648978 2.730782 4.053489 5.935774 13 H 4.921164 4.232064 3.465624 4.591580 5.986167 14 C 3.650012 2.458588 3.768192 4.172546 4.503227 15 H 4.007994 2.721103 4.638141 4.816972 4.671793 16 H 4.567660 3.468007 4.228370 4.873902 5.479495 17 O 2.530435 1.943801 2.871338 2.935719 3.216857 18 S 3.068075 2.955685 2.304842 2.753822 3.842407 19 O 3.703590 4.020752 2.980505 3.150261 4.230294 6 7 8 9 10 6 H 0.000000 7 C 3.949669 0.000000 8 C 3.463731 1.487969 0.000000 9 H 2.485192 3.485210 2.194293 0.000000 10 H 4.299210 2.212027 3.486961 4.914481 0.000000 11 C 4.538102 2.491362 1.341395 2.670705 4.662444 12 H 4.726361 3.489668 2.135075 2.486990 5.602271 13 H 5.513010 2.778954 2.137693 3.749685 4.955520 14 C 5.250167 1.339868 2.498274 4.666429 2.692846 15 H 5.873355 2.135356 3.496014 5.607494 2.512356 16 H 5.933924 2.136352 2.789624 4.961351 3.771545 17 O 3.790347 2.466892 2.882532 3.722995 2.319026 18 S 3.413475 3.111714 2.759587 2.784243 3.641623 19 O 3.363769 4.408880 3.903673 3.108834 4.684704 11 12 13 14 15 11 C 0.000000 12 H 1.079285 0.000000 13 H 1.079301 1.799093 0.000000 14 C 2.976645 4.055204 2.746910 0.000000 15 H 4.056841 5.135678 3.775274 1.080831 0.000000 16 H 2.750104 3.775095 2.149302 1.081174 1.803253 17 O 3.973200 4.670429 4.515085 3.416977 3.790592 18 S 3.650351 4.030589 4.411131 4.223276 4.861892 19 O 4.747329 4.891161 5.623108 5.598893 6.218284 16 17 18 19 16 H 0.000000 17 O 4.231218 0.000000 18 S 4.820624 1.471470 0.000000 19 O 6.211070 2.614472 1.429675 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121467 -1.598481 1.186230 2 6 0 -0.679742 -1.554060 0.053060 3 6 0 0.205017 0.822043 1.131245 4 6 0 0.571790 -0.375413 1.729653 5 1 0 0.515191 -2.538785 1.559031 6 1 0 1.305807 -0.387178 2.538028 7 6 0 -1.560112 -0.376563 -0.179743 8 6 0 -1.051978 0.913791 0.359551 9 1 0 0.622644 1.762734 1.495271 10 1 0 -0.884599 -2.453519 -0.530451 11 6 0 -1.676713 2.086528 0.175884 12 1 0 -1.315358 3.021463 0.576103 13 1 0 -2.597901 2.193843 -0.376192 14 6 0 -2.730937 -0.514283 -0.816491 15 1 0 -3.087401 -1.455292 -1.210992 16 1 0 -3.417872 0.303139 -0.986425 17 8 0 0.652405 -0.838352 -1.168214 18 16 0 1.398201 0.372002 -0.788670 19 8 0 2.759534 0.485876 -0.367036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590524 0.9421329 0.8589187 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 347.7618753756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000633 -0.000445 -0.000298 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644065696275E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0002 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 -0.000005454 0.000009328 0.000003825 2 6 -0.000015167 -0.000001862 -0.000001685 3 6 0.000018283 0.000035382 -0.000004254 4 6 0.000003377 -0.000048510 0.000025474 5 1 0.000004147 -0.000000646 -0.000002334 6 1 0.000001219 -0.000001551 0.000000295 7 6 0.000013184 -0.000005610 0.000012223 8 6 -0.000012859 0.000002384 -0.000012176 9 1 -0.000005365 0.000007533 0.000011010 10 1 0.000005271 0.000007897 -0.000002245 11 6 0.000001507 -0.000001929 -0.000000725 12 1 0.000000131 0.000000457 0.000000008 13 1 -0.000000254 0.000000107 -0.000000363 14 6 0.000000438 0.000000836 -0.000002650 15 1 -0.000000053 -0.000000038 -0.000000169 16 1 -0.000000014 -0.000000065 -0.000000261 17 8 -0.000000693 -0.000020919 0.000005051 18 16 -0.000001560 0.000016785 -0.000052122 19 8 -0.000006137 0.000000422 0.000021098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052122 RMS 0.000013213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045784 RMS 0.000012587 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06028 0.00195 0.00875 0.01077 0.01312 Eigenvalues --- 0.01700 0.01840 0.01937 0.01967 0.02092 Eigenvalues --- 0.02435 0.02866 0.04164 0.04415 0.04578 Eigenvalues --- 0.04913 0.06893 0.07846 0.08526 0.08557 Eigenvalues --- 0.08671 0.10174 0.10484 0.10685 0.10800 Eigenvalues --- 0.10935 0.13855 0.14174 0.14839 0.15626 Eigenvalues --- 0.17910 0.19336 0.25988 0.26314 0.26849 Eigenvalues --- 0.26934 0.27229 0.27922 0.27944 0.28097 Eigenvalues --- 0.29649 0.36917 0.37841 0.39027 0.45757 Eigenvalues --- 0.49708 0.56820 0.60188 0.72418 0.75601 Eigenvalues --- 0.77075 Eigenvectors required to have negative eigenvalues: R6 D20 D24 R18 D1 1 0.77523 -0.19691 0.18885 -0.18656 0.17488 D11 D21 D25 R2 D4 1 -0.16703 -0.16483 0.15566 0.14424 0.14422 RFO step: Lambda0=5.299617620D-10 Lambda=-1.09977142D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029480 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62392 0.00001 0.00000 -0.00001 -0.00001 2.62391 R2 2.66846 -0.00001 0.00000 0.00000 0.00000 2.66846 R3 2.05118 0.00000 0.00000 0.00001 0.00001 2.05118 R4 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R5 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R6 3.67325 0.00001 0.00000 -0.00020 -0.00020 3.67306 R7 2.62292 0.00004 0.00000 0.00004 0.00004 2.62296 R8 2.79268 0.00002 0.00000 0.00001 0.00001 2.79270 R9 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R10 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R11 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R12 2.53198 0.00000 0.00000 0.00000 0.00000 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.78068 0.00000 0.00000 0.00001 0.00001 2.78068 R19 2.70169 0.00000 0.00000 0.00000 0.00000 2.70170 A1 2.06051 0.00002 0.00000 0.00002 0.00002 2.06053 A2 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A3 2.09726 -0.00001 0.00000 -0.00002 -0.00002 2.09724 A4 2.08773 -0.00001 0.00000 -0.00006 -0.00006 2.08766 A5 2.11554 -0.00001 0.00000 0.00004 0.00004 2.11558 A6 1.70023 0.00004 0.00000 0.00008 0.00008 1.70031 A7 2.04568 0.00002 0.00000 0.00003 0.00003 2.04571 A8 1.58660 -0.00001 0.00000 0.00016 0.00016 1.58676 A9 1.66710 -0.00002 0.00000 -0.00029 -0.00029 1.66681 A10 2.09839 -0.00002 0.00000 -0.00001 -0.00001 2.09837 A11 2.09271 0.00001 0.00000 0.00000 0.00000 2.09271 A12 2.03309 0.00001 0.00000 0.00001 0.00001 2.03310 A13 2.09100 -0.00001 0.00000 0.00001 0.00001 2.09101 A14 2.08280 0.00000 0.00000 -0.00001 -0.00001 2.08280 A15 2.10144 0.00000 0.00000 -0.00001 -0.00001 2.10142 A16 2.01233 0.00000 0.00000 0.00004 0.00004 2.01237 A17 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10577 A18 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16491 A19 2.01074 0.00001 0.00000 -0.00001 -0.00001 2.01073 A20 2.11989 0.00000 0.00000 0.00001 0.00001 2.11991 A21 2.15254 0.00000 0.00000 -0.00001 -0.00001 2.15254 A22 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A23 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08077 0.00002 0.00000 0.00004 0.00004 2.08081 A29 2.24490 0.00001 0.00000 0.00001 0.00001 2.24491 D1 -0.51192 0.00000 0.00000 -0.00005 -0.00005 -0.51196 D2 2.91558 0.00000 0.00000 -0.00011 -0.00011 2.91547 D3 1.15134 0.00001 0.00000 0.00017 0.00017 1.15151 D4 2.78764 0.00000 0.00000 0.00010 0.00010 2.78774 D5 -0.06805 0.00000 0.00000 0.00003 0.00003 -0.06802 D6 -1.83229 0.00000 0.00000 0.00032 0.00032 -1.83197 D7 0.00408 -0.00001 0.00000 0.00001 0.00001 0.00409 D8 -3.00298 -0.00001 0.00000 0.00007 0.00007 -3.00291 D9 2.98933 0.00000 0.00000 -0.00013 -0.00013 2.98919 D10 -0.01773 0.00000 0.00000 -0.00008 -0.00008 -0.01780 D11 0.53465 0.00000 0.00000 0.00015 0.00015 0.53480 D12 -2.58962 0.00000 0.00000 0.00012 0.00012 -2.58951 D13 -2.88161 0.00000 0.00000 0.00022 0.00022 -2.88139 D14 0.27731 0.00000 0.00000 0.00019 0.00019 0.27749 D15 -1.19429 -0.00003 0.00000 -0.00003 -0.00003 -1.19431 D16 1.96463 -0.00003 0.00000 -0.00006 -0.00006 1.96457 D17 -0.89752 -0.00003 0.00000 -0.00072 -0.00072 -0.89824 D18 1.19745 -0.00004 0.00000 -0.00075 -0.00075 1.19670 D19 -3.03588 -0.00002 0.00000 -0.00072 -0.00072 -3.03659 D20 0.46928 0.00000 0.00000 -0.00006 -0.00006 0.46922 D21 -2.80831 0.00000 0.00000 -0.00012 -0.00012 -2.80843 D22 -3.04712 0.00000 0.00000 -0.00008 -0.00008 -3.04721 D23 -0.04152 -0.00001 0.00000 -0.00014 -0.00014 -0.04167 D24 -0.41285 0.00001 0.00000 0.00016 0.00016 -0.41269 D25 2.72373 0.00000 0.00000 0.00015 0.00015 2.72388 D26 3.09120 0.00001 0.00000 0.00018 0.00018 3.09138 D27 -0.05540 0.00000 0.00000 0.00017 0.00017 -0.05523 D28 -0.07299 -0.00001 0.00000 -0.00020 -0.00020 -0.07318 D29 3.07372 0.00000 0.00000 -0.00018 -0.00018 3.07354 D30 3.05062 -0.00001 0.00000 -0.00016 -0.00016 3.05046 D31 -0.08586 0.00000 0.00000 -0.00015 -0.00015 -0.08601 D32 -0.02715 0.00000 0.00000 0.00002 0.00002 -0.02713 D33 3.11135 0.00000 0.00000 -0.00001 -0.00001 3.11134 D34 3.13335 0.00000 0.00000 -0.00002 -0.00002 3.13333 D35 -0.01134 0.00000 0.00000 -0.00004 -0.00004 -0.01139 D36 -0.00736 0.00000 0.00000 -0.00001 -0.00001 -0.00737 D37 -3.13567 0.00000 0.00000 -0.00001 -0.00001 -3.13568 D38 3.12881 0.00000 0.00000 -0.00002 -0.00002 3.12879 D39 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00048 D40 1.85609 -0.00005 0.00000 -0.00042 -0.00042 1.85567 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001295 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-5.472360D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9438 -DE/DX = 0.0 ! ! R7 R(3,4) 1.388 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4778 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0917 -DE/DX = 0.0 ! ! R10 R(4,6) 1.092 -DE/DX = 0.0 ! ! R11 R(7,8) 1.488 -DE/DX = 0.0 ! ! R12 R(7,14) 1.3399 -DE/DX = 0.0 ! ! R13 R(8,11) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0793 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0584 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1524 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1641 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.6179 -DE/DX = 0.0 ! ! A5 A(1,2,10) 121.2113 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.4162 -DE/DX = 0.0 ! ! A7 A(7,2,10) 117.2087 -DE/DX = 0.0 ! ! A8 A(7,2,17) 90.9054 -DE/DX = 0.0 ! ! A9 A(10,2,17) 95.5179 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.2287 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.9034 -DE/DX = 0.0 ! ! A12 A(8,3,9) 116.4877 -DE/DX = 0.0 ! ! A13 A(1,4,3) 119.8055 -DE/DX = 0.0 ! ! A14 A(1,4,6) 119.3358 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.4035 -DE/DX = 0.0 ! ! A16 A(2,7,8) 115.2982 -DE/DX = 0.0 ! ! A17 A(2,7,14) 120.6526 -DE/DX = 0.0 ! ! A18 A(8,7,14) 124.0412 -DE/DX = 0.0 ! ! A19 A(3,8,7) 115.2068 -DE/DX = 0.0 ! ! A20 A(3,8,11) 121.4609 -DE/DX = 0.0 ! ! A21 A(7,8,11) 123.3316 -DE/DX = 0.0 ! ! A22 A(8,11,12) 123.4103 -DE/DX = 0.0 ! ! A23 A(8,11,13) 123.6744 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.9114 -DE/DX = 0.0 ! ! A25 A(7,14,15) 123.4456 -DE/DX = 0.0 ! ! A26 A(7,14,16) 123.517 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0373 -DE/DX = 0.0 ! ! A28 A(2,17,18) 119.2194 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.6232 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -29.3307 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 167.0505 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.9668 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 159.7198 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -3.899 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -104.9827 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.2336 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -172.058 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 171.2759 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -1.0157 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 30.633 -DE/DX = 0.0 ! ! D12 D(1,2,7,14) -148.3745 -DE/DX = 0.0 ! ! D13 D(10,2,7,8) -165.1038 -DE/DX = 0.0 ! ! D14 D(10,2,7,14) 15.8886 -DE/DX = 0.0 ! ! D15 D(17,2,7,8) -68.4275 -DE/DX = 0.0 ! ! D16 D(17,2,7,14) 112.5649 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) -51.4243 -DE/DX = 0.0 ! ! D18 D(7,2,17,18) 68.6089 -DE/DX = 0.0 ! ! D19 D(10,2,17,18) -173.943 -DE/DX = 0.0 ! ! D20 D(8,3,4,1) 26.8877 -DE/DX = 0.0 ! ! D21 D(8,3,4,6) -160.9042 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -174.5873 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) -2.3792 -DE/DX = 0.0 ! ! D24 D(4,3,8,7) -23.6548 -DE/DX = 0.0 ! ! D25 D(4,3,8,11) 156.0581 -DE/DX = 0.0 ! ! D26 D(9,3,8,7) 177.1126 -DE/DX = 0.0 ! ! D27 D(9,3,8,11) -3.1744 -DE/DX = 0.0 ! ! D28 D(2,7,8,3) -4.182 -DE/DX = 0.0 ! ! D29 D(2,7,8,11) 176.1111 -DE/DX = 0.0 ! ! D30 D(14,7,8,3) 174.7877 -DE/DX = 0.0 ! ! D31 D(14,7,8,11) -4.9193 -DE/DX = 0.0 ! ! D32 D(2,7,14,15) -1.5554 -DE/DX = 0.0 ! ! D33 D(2,7,14,16) 178.2672 -DE/DX = 0.0 ! ! D34 D(8,7,14,15) 179.5275 -DE/DX = 0.0 ! ! D35 D(8,7,14,16) -0.6499 -DE/DX = 0.0 ! ! D36 D(3,8,11,12) -0.4216 -DE/DX = 0.0 ! ! D37 D(3,8,11,13) -179.6604 -DE/DX = 0.0 ! ! D38 D(7,8,11,12) 179.2676 -DE/DX = 0.0 ! ! D39 D(7,8,11,13) 0.0287 -DE/DX = 0.0 ! ! D40 D(2,17,18,19) 106.346 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093932 -1.623253 1.159946 2 6 0 -0.688483 -1.549315 0.015244 3 6 0 0.197339 0.797126 1.155721 4 6 0 0.544990 -0.415177 1.735355 5 1 0 0.474193 -2.574109 1.519730 6 1 0 1.265729 -0.449330 2.554964 7 6 0 -1.555715 -0.360185 -0.207534 8 6 0 -1.046260 0.914771 0.366045 9 1 0 0.616390 1.726798 1.545506 10 1 0 -0.890928 -2.435050 -0.589707 11 6 0 -1.658730 2.096057 0.196380 12 1 0 -1.296571 3.019699 0.621328 13 1 0 -2.570004 2.222068 -0.368060 14 6 0 -2.717138 -0.475394 -0.865613 15 1 0 -3.074547 -1.405265 -1.284892 16 1 0 -3.394806 0.350890 -1.029797 17 8 0 0.668801 -0.819891 -1.169696 18 16 0 1.417834 0.376384 -0.753642 19 8 0 2.773025 0.470559 -0.308043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388519 0.000000 3 C 2.422590 2.755204 0.000000 4 C 1.412089 2.401356 1.387990 0.000000 5 H 1.085435 2.159976 3.402113 2.170828 0.000000 6 H 2.167320 3.388081 2.157079 1.091966 2.492574 7 C 2.487303 1.488539 2.504202 2.861958 3.464884 8 C 2.893421 2.514515 1.477825 2.485126 3.976814 9 H 3.412397 3.844127 1.091708 2.151556 4.303334 10 H 2.165699 1.091548 3.831162 3.398185 2.516469 11 C 4.222979 3.776628 2.460193 3.678467 5.301986 12 H 4.876536 4.648978 2.730782 4.053489 5.935774 13 H 4.921164 4.232064 3.465624 4.591580 5.986167 14 C 3.650012 2.458588 3.768192 4.172546 4.503227 15 H 4.007994 2.721103 4.638141 4.816972 4.671793 16 H 4.567660 3.468007 4.228370 4.873902 5.479495 17 O 2.530435 1.943801 2.871338 2.935719 3.216857 18 S 3.068075 2.955685 2.304842 2.753822 3.842407 19 O 3.703590 4.020752 2.980505 3.150261 4.230294 6 7 8 9 10 6 H 0.000000 7 C 3.949669 0.000000 8 C 3.463731 1.487969 0.000000 9 H 2.485192 3.485210 2.194293 0.000000 10 H 4.299210 2.212027 3.486961 4.914481 0.000000 11 C 4.538102 2.491362 1.341395 2.670705 4.662444 12 H 4.726361 3.489668 2.135075 2.486990 5.602271 13 H 5.513010 2.778954 2.137693 3.749685 4.955520 14 C 5.250167 1.339868 2.498274 4.666429 2.692846 15 H 5.873355 2.135356 3.496014 5.607494 2.512356 16 H 5.933924 2.136352 2.789624 4.961351 3.771545 17 O 3.790347 2.466892 2.882532 3.722995 2.319026 18 S 3.413475 3.111714 2.759587 2.784243 3.641623 19 O 3.363769 4.408880 3.903673 3.108834 4.684704 11 12 13 14 15 11 C 0.000000 12 H 1.079285 0.000000 13 H 1.079301 1.799093 0.000000 14 C 2.976645 4.055204 2.746910 0.000000 15 H 4.056841 5.135678 3.775274 1.080831 0.000000 16 H 2.750104 3.775095 2.149302 1.081174 1.803253 17 O 3.973200 4.670429 4.515085 3.416977 3.790592 18 S 3.650351 4.030589 4.411131 4.223276 4.861892 19 O 4.747329 4.891161 5.623108 5.598893 6.218284 16 17 18 19 16 H 0.000000 17 O 4.231218 0.000000 18 S 4.820624 1.471470 0.000000 19 O 6.211070 2.614472 1.429675 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121467 -1.598481 1.186230 2 6 0 -0.679742 -1.554060 0.053060 3 6 0 0.205017 0.822043 1.131245 4 6 0 0.571790 -0.375413 1.729653 5 1 0 0.515191 -2.538785 1.559031 6 1 0 1.305807 -0.387178 2.538028 7 6 0 -1.560112 -0.376563 -0.179743 8 6 0 -1.051978 0.913791 0.359551 9 1 0 0.622644 1.762734 1.495271 10 1 0 -0.884599 -2.453519 -0.530451 11 6 0 -1.676713 2.086528 0.175884 12 1 0 -1.315358 3.021463 0.576103 13 1 0 -2.597901 2.193843 -0.376192 14 6 0 -2.730937 -0.514283 -0.816491 15 1 0 -3.087401 -1.455292 -1.210992 16 1 0 -3.417872 0.303139 -0.986425 17 8 0 0.652405 -0.838352 -1.168214 18 16 0 1.398201 0.372002 -0.788670 19 8 0 2.759534 0.485876 -0.367036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590524 0.9421329 0.8589187 ********************************************************************** 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 -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32247 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 1 1 C 1S 0.10123 -0.27312 -0.14402 0.35305 0.16302 2 1PX 0.00171 0.03621 0.02181 0.02676 -0.07560 3 1PY 0.04798 -0.09256 -0.04755 0.08848 -0.04915 4 1PZ -0.02356 0.05760 0.00839 0.00738 -0.09754 5 2 C 1S 0.08924 -0.31014 -0.14158 0.10925 0.37114 6 1PX 0.02673 -0.01369 0.03190 0.12448 -0.05109 7 1PY 0.03927 -0.09045 -0.02805 -0.04168 0.01022 8 1PZ 0.01722 -0.04570 -0.04841 0.11696 -0.00380 9 3 C 1S 0.14405 -0.26349 -0.17426 0.14110 -0.34805 10 1PX 0.01459 0.06247 0.03114 0.09309 0.05649 11 1PY -0.04764 0.08563 0.03550 -0.13501 -0.03352 12 1PZ -0.03495 0.02212 -0.00342 0.08532 0.01380 13 4 C 1S 0.13050 -0.26552 -0.16749 0.38709 -0.13398 14 1PX -0.01133 0.06621 0.03451 -0.02424 0.00240 15 1PY 0.01379 0.00093 -0.01110 -0.04451 -0.13037 16 1PZ -0.05635 0.08341 0.03587 -0.05444 0.00744 17 5 H 1S 0.02616 -0.07595 -0.04270 0.13012 0.06589 18 6 H 1S 0.03844 -0.07349 -0.05426 0.14774 -0.05679 19 7 C 1S 0.07715 -0.33115 -0.20276 -0.31864 0.28881 20 1PX 0.03658 -0.05968 0.00519 0.13757 -0.07027 21 1PY 0.00483 -0.00401 -0.01203 -0.08994 -0.19272 22 1PZ 0.01454 -0.03320 -0.02214 0.06772 -0.07192 23 8 C 1S 0.09589 -0.31218 -0.20571 -0.29256 -0.33512 24 1PX 0.03572 -0.02286 0.00694 0.14016 -0.05899 25 1PY -0.02632 0.06632 0.01798 -0.06304 -0.17932 26 1PZ 0.00355 -0.00082 -0.00965 0.08624 -0.06566 27 9 H 1S 0.04679 -0.07393 -0.06400 0.03670 -0.16197 28 10 H 1S 0.02157 -0.09743 -0.04474 0.02223 0.17207 29 11 C 1S 0.02724 -0.13589 -0.11834 -0.31357 -0.33670 30 1PX 0.01406 -0.03617 -0.02340 -0.02109 -0.08535 31 1PY -0.01845 0.07560 0.05402 0.10386 0.07288 32 1PZ 0.00299 -0.00850 -0.00912 0.00721 -0.03917 33 12 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14793 34 13 H 1S 0.00720 -0.04804 -0.04422 -0.14005 -0.10424 35 14 C 1S 0.01831 -0.14980 -0.12291 -0.34722 0.30606 36 1PX 0.01550 -0.07820 -0.04869 -0.08866 0.09072 37 1PY 0.00215 -0.00973 -0.00984 -0.04356 -0.04503 38 1PZ 0.00751 -0.04282 -0.03231 -0.05185 0.03914 39 15 H 1S 0.00530 -0.04990 -0.04145 -0.11962 0.14040 40 16 H 1S 0.00557 -0.05133 -0.04642 -0.15121 0.08966 41 17 O 1S 0.38060 -0.21633 0.61726 -0.07588 0.03557 42 1PX 0.12135 0.03937 0.10600 -0.01916 -0.03749 43 1PY 0.16577 -0.03560 0.17019 -0.03687 -0.03339 44 1PZ 0.08656 -0.05817 0.03302 0.02402 0.02382 45 18 S 1S 0.60944 0.10619 0.10001 -0.04456 -0.02021 46 1PX 0.12712 0.26913 -0.26947 -0.00180 0.05261 47 1PY -0.16401 0.07761 -0.24154 0.01688 -0.02021 48 1PZ 0.06206 0.02615 -0.14682 0.04502 -0.02514 49 1D 0 -0.04559 -0.01301 -0.01205 0.00825 -0.00665 50 1D+1 0.04293 0.02578 -0.00202 -0.00744 0.00661 51 1D-1 0.02213 -0.00054 0.02334 -0.00652 -0.00421 52 1D+2 0.03783 0.04199 -0.05624 -0.00152 0.00712 53 1D-2 0.05140 -0.00480 0.04215 -0.00734 0.00320 54 19 O 1S 0.46267 0.40691 -0.38588 -0.02776 0.07626 55 1PX -0.25084 -0.14059 0.09904 0.01003 -0.00909 56 1PY -0.04843 -0.00705 -0.02097 0.00250 -0.00684 57 1PZ -0.07102 -0.05437 0.01862 0.01521 -0.01368 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 1 1 C 1S -0.25411 0.31610 -0.10310 0.12726 -0.23286 2 1PX 0.10196 0.13685 -0.08783 -0.03475 -0.00723 3 1PY 0.12111 0.02046 -0.09796 -0.09382 0.15078 4 1PZ 0.15130 0.15806 -0.14990 -0.04454 0.01532 5 2 C 1S -0.33715 -0.19088 0.25704 0.01045 0.12449 6 1PX -0.09982 0.10035 -0.00879 0.02740 -0.19028 7 1PY 0.07610 -0.08585 -0.18253 -0.07806 0.11416 8 1PZ -0.08858 0.09586 -0.09857 0.12718 -0.14078 9 3 C 1S 0.27440 -0.24968 0.27634 0.03109 -0.13714 10 1PX 0.11088 0.08294 0.11755 0.00699 0.19290 11 1PY -0.09731 -0.06291 0.14272 0.07556 -0.14519 12 1PZ 0.10494 0.08885 0.10134 -0.12686 0.12192 13 4 C 1S 0.29091 0.27487 -0.05404 -0.15731 0.20189 14 1PX 0.03889 0.05564 0.02951 -0.02267 0.10865 15 1PY 0.18132 -0.22783 0.22436 -0.04598 0.08967 16 1PZ 0.02150 0.06793 -0.00061 -0.07959 0.08434 17 5 H 1S -0.12291 0.19087 -0.04565 0.08862 -0.18386 18 6 H 1S 0.15098 0.17476 -0.01387 -0.11611 0.17397 19 7 C 1S 0.11436 -0.15249 -0.23522 -0.09436 0.19072 20 1PX -0.19108 -0.21739 -0.07345 -0.05182 0.08653 21 1PY 0.01444 0.05180 -0.27501 -0.00464 -0.16355 22 1PZ -0.09952 -0.09088 -0.11059 -0.01134 -0.00699 23 8 C 1S -0.13671 -0.13257 -0.22265 -0.01144 -0.20527 24 1PX 0.08550 -0.19025 0.12505 0.08283 -0.15207 25 1PY -0.14357 0.18820 0.25557 0.04206 -0.01523 26 1PZ 0.03764 -0.06497 0.12041 0.01189 -0.10744 27 9 H 1S 0.11844 -0.10620 0.24489 0.03016 -0.06851 28 10 H 1S -0.14884 -0.08235 0.24118 -0.00371 0.06486 29 11 C 1S -0.31829 0.32230 0.18889 -0.03291 0.23911 30 1PX -0.02456 -0.07424 0.01265 0.03135 -0.14370 31 1PY 0.02427 0.04529 0.17899 0.01042 0.16590 32 1PZ -0.00798 -0.03195 0.03869 0.00525 -0.06509 33 12 H 1S -0.14103 0.15067 0.19038 -0.00366 0.15954 34 13 H 1S -0.12580 0.20262 0.08859 -0.02820 0.20767 35 14 C 1S 0.36804 0.26029 0.17633 0.10769 -0.22134 36 1PX 0.01918 -0.08248 -0.11022 -0.07718 0.20030 37 1PY 0.00186 0.03997 -0.12434 -0.01254 -0.03569 38 1PZ 0.01034 -0.03102 -0.08883 -0.03638 0.08849 39 15 H 1S 0.16220 0.12233 0.18651 0.08043 -0.14876 40 16 H 1S 0.15700 0.17644 0.08392 0.07621 -0.19596 41 17 O 1S -0.03827 0.04948 0.10083 -0.46687 -0.17063 42 1PX 0.03846 0.07467 -0.06039 0.15658 0.00900 43 1PY 0.04798 0.00619 -0.09030 0.24143 0.09264 44 1PZ -0.03249 -0.03576 0.01853 0.06530 0.03345 45 18 S 1S 0.03622 -0.02965 -0.05023 0.48304 0.18346 46 1PX -0.03573 0.03715 0.00149 -0.07597 -0.00604 47 1PY 0.00529 -0.05085 0.02054 0.04414 0.00633 48 1PZ 0.02397 -0.05016 0.04851 0.00857 -0.00180 49 1D 0 0.00807 -0.00296 0.00464 0.00743 0.00293 50 1D+1 -0.00347 0.00692 -0.00345 -0.00858 0.00189 51 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 52 1D+2 -0.00692 -0.00902 -0.00032 -0.01230 0.00126 53 1D-2 -0.00058 0.00461 -0.00454 -0.00296 0.00176 54 19 O 1S -0.07645 0.00478 0.03273 -0.46371 -0.18804 55 1PX -0.00414 0.01109 0.01141 -0.22392 -0.10931 56 1PY 0.00241 -0.01338 0.00990 -0.00799 -0.01128 57 1PZ 0.01258 -0.01123 0.02392 -0.05698 -0.02899 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 1 1 C 1S -0.05228 -0.06452 0.17653 0.04276 -0.02844 2 1PX -0.12412 -0.04550 -0.05898 0.27182 0.00265 3 1PY 0.30009 -0.15701 -0.19112 -0.01455 -0.09596 4 1PZ -0.18098 -0.22289 -0.01393 0.05138 -0.02315 5 2 C 1S -0.01958 0.09421 -0.12948 -0.10197 0.04281 6 1PX 0.13306 0.20469 0.04228 0.13311 -0.05152 7 1PY 0.20434 -0.23602 0.06860 0.13844 0.00167 8 1PZ 0.13768 -0.01701 0.23044 -0.21480 0.02401 9 3 C 1S -0.02102 0.01766 0.19868 -0.00608 -0.02200 10 1PX -0.04027 0.23088 0.13740 0.13694 0.08567 11 1PY -0.28386 -0.08680 0.15139 0.12911 0.05494 12 1PZ -0.06883 0.11495 0.11191 -0.24828 -0.05042 13 4 C 1S -0.03604 0.01083 -0.17099 -0.06862 -0.00832 14 1PX -0.21682 0.13290 -0.10665 0.15204 0.15639 15 1PY 0.05255 0.25672 0.10016 -0.18469 0.02354 16 1PZ -0.29301 0.01500 -0.11517 -0.09940 0.09050 17 5 H 1S -0.25814 -0.00496 0.17982 0.10769 0.03724 18 6 H 1S -0.25734 0.07054 -0.19352 -0.01340 0.12125 19 7 C 1S -0.10339 -0.06985 0.18698 0.04989 -0.00996 20 1PX 0.12873 -0.01823 -0.19205 0.06247 0.10216 21 1PY 0.02654 0.31615 0.04831 0.01707 -0.00394 22 1PZ 0.08537 0.01134 -0.01167 -0.18022 0.00389 23 8 C 1S -0.09972 0.02628 -0.20389 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0.00069 -0.11719 0.04659 -0.12875 0.44947 44 1PZ 0.12385 0.10711 -0.06721 0.28539 0.21369 45 18 S 1S -0.04478 0.02683 -0.06437 0.04711 -0.02764 46 1PX -0.04500 0.01622 -0.01329 -0.13910 -0.32972 47 1PY -0.02536 0.01388 -0.03424 0.16465 -0.18627 48 1PZ 0.08930 0.11885 -0.03164 0.37498 0.03903 49 1D 0 -0.00048 0.00585 0.00424 0.01046 0.00126 50 1D+1 -0.00697 -0.00234 0.00041 0.00454 -0.00193 51 1D-1 -0.01288 -0.01429 0.01517 -0.03005 0.01071 52 1D+2 0.00108 0.00133 -0.01897 0.02440 -0.05891 53 1D-2 0.00368 -0.00880 0.00338 0.00577 0.03262 54 19 O 1S 0.05703 -0.07671 0.07432 -0.02906 0.33216 55 1PX 0.03924 -0.09260 0.09428 -0.14347 0.45376 56 1PY -0.01048 -0.00731 -0.00002 0.10518 -0.06849 57 1PZ 0.05967 0.04844 0.02205 0.25009 0.28045 16 17 18 19 20 O O O O O Eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 1 1 C 1S -0.00163 0.04564 0.04400 -0.04625 -0.00803 2 1PX 0.01793 -0.18597 -0.02094 -0.06421 -0.13067 3 1PY -0.16140 0.19004 0.10868 0.18228 -0.31305 4 1PZ 0.15008 -0.16348 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1PZ -0.27237 -0.00752 -0.20851 0.00304 -0.00483 45 18 S 1S 0.08382 0.00284 0.10267 0.04552 0.01758 46 1PX -0.05176 0.02266 -0.18412 -0.07607 -0.04464 47 1PY 0.26137 0.09144 0.29533 0.06952 0.12613 48 1PZ -0.22073 -0.02566 -0.15102 -0.07983 0.05258 49 1D 0 -0.00457 -0.00825 0.00584 -0.00753 0.00091 50 1D+1 0.00502 0.01031 0.00525 -0.00598 0.02158 51 1D-1 0.02485 0.00603 0.03024 0.00416 0.00904 52 1D+2 0.04148 0.01004 0.01767 0.00297 0.00735 53 1D-2 0.03845 0.02297 0.06939 0.02537 0.04158 54 19 O 1S 0.02675 -0.03037 0.11468 0.05547 -0.00253 55 1PX 0.02017 -0.06195 0.13241 0.08934 -0.07641 56 1PY 0.26612 0.11156 0.40072 0.11183 0.21146 57 1PZ -0.18380 -0.03838 -0.05291 -0.04792 0.08945 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 1 1 C 1S -0.01659 0.03308 -0.01371 -0.00819 -0.02313 2 1PX -0.16425 0.11137 0.03266 0.17038 0.08418 3 1PY 0.01769 -0.17155 -0.15097 0.14018 -0.12222 4 1PZ 0.17270 0.23351 -0.01228 0.07362 -0.00274 5 2 C 1S 0.01861 0.00834 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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 O 0.000000 18 S 0.000000 19 O 6.628691 Mulliken charges: 1 1 C -0.353732 2 C 0.122810 3 C -0.349592 4 C 0.003033 5 H 0.172578 6 H 0.146571 7 C -0.008030 8 C 0.099427 9 H 0.171399 10 H 0.145131 11 C -0.400742 12 H 0.161322 13 H 0.161899 14 C -0.327613 15 H 0.158195 16 H 0.160330 17 O -0.624152 18 S 1.189856 19 O -0.628691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181154 2 C 0.267941 3 C -0.178193 4 C 0.149604 7 C -0.008030 8 C 0.099427 11 C -0.077520 14 C -0.009088 17 O -0.624152 18 S 1.189856 19 O -0.628691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4727 Y= 0.3404 Z= 0.0833 Tot= 2.4975 N-N= 3.477618753756D+02 E-N=-6.237511908606D+02 KE=-3.449014737286D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170737 -0.928032 2 O -1.109373 -1.039645 3 O -1.070089 -0.910576 4 O -1.018436 -1.022802 5 O -0.994995 -1.003385 6 O -0.902406 -0.909160 7 O -0.850857 -0.862409 8 O -0.774922 -0.775801 9 O -0.749834 -0.639437 10 O -0.719566 -0.713598 11 O -0.636359 -0.628319 12 O -0.612127 -0.580058 13 O -0.603503 -0.608338 14 O -0.586166 -0.493919 15 O -0.547634 -0.401843 16 O -0.543868 -0.468384 17 O -0.528232 -0.520683 18 O -0.521182 -0.435110 19 O -0.514938 -0.520541 20 O -0.494123 -0.478171 21 O -0.473592 -0.384971 22 O -0.457192 -0.441308 23 O -0.444287 -0.383687 24 O -0.437599 -0.394236 25 O -0.426621 -0.333422 26 O -0.405897 -0.387240 27 O -0.375554 -0.363656 28 O -0.350530 -0.278926 29 O -0.314147 -0.337419 30 V -0.032863 -0.297195 31 V -0.015016 -0.161474 32 V 0.014978 -0.156355 33 V 0.024355 -0.268718 34 V 0.047546 -0.207652 35 V 0.079108 -0.202500 36 V 0.097069 -0.079946 37 V 0.130780 -0.220407 38 V 0.134648 -0.223524 39 V 0.148242 -0.239213 40 V 0.163232 -0.183424 41 V 0.169333 -0.213322 42 V 0.184619 -0.243096 43 V 0.193208 -0.210279 44 V 0.202719 -0.185518 45 V 0.207495 -0.241325 46 V 0.209041 -0.240922 47 V 0.211129 -0.227796 48 V 0.215964 -0.239376 49 V 0.219396 -0.240670 50 V 0.221910 -0.234902 51 V 0.226226 -0.247094 52 V 0.233675 -0.249043 53 V 0.269980 -0.070481 54 V 0.280108 -0.125985 55 V 0.285794 -0.105894 56 V 0.291403 -0.109241 57 V 0.322468 -0.042690 Total kinetic energy from orbitals=-3.449014737286D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C8H8O2S1|PS4615|07-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.0939324712, -1.6232526202,1.1599463995|C,-0.6884833994,-1.5493147066,0.0152438814| C,0.1973386281,0.7971256597,1.1557205172|C,0.5449898959,-0.4151766569, 1.7353554382|H,0.4741925936,-2.5741087056,1.5197302409|H,1.2657292931, -0.4493297627,2.5549636691|C,-1.5557147584,-0.3601853694,-0.2075340185 |C,-1.0462604213,0.9147711926,0.3660454128|H,0.6163904882,1.7267977417 ,1.5455057285|H,-0.8909281523,-2.4350501878,-0.5897068249|C,-1.6587300 073,2.0960565782,0.1963796245|H,-1.2965709266,3.0196987073,0.621328444 1|H,-2.5700041642,2.2220680474,-0.3680596857|C,-2.717137973,-0.4753944 855,-0.8656131269|H,-3.0745470936,-1.405265421,-1.2848920619|H,-3.3948 0581,0.3508904954,-1.0297974812|O,0.6688013389,-0.8198908927,-1.169696 2056|S,1.4178341331,0.3763841179,-0.7536419089|O,2.7730248636,0.470559 2684,-0.3080430424||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064407|RM SD=5.429e-009|RMSF=1.321e-005|Dipole=-0.9721751,0.1411713,0.0199373|PG =C01 [X(C8H8O2S1)]||@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 2 minutes 24.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 15:40:25 2018. 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_berny_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0939324712,-1.6232526202,1.1599463995 C,0,-0.6884833994,-1.5493147066,0.0152438814 C,0,0.1973386281,0.7971256597,1.1557205172 C,0,0.5449898959,-0.4151766569,1.7353554382 H,0,0.4741925936,-2.5741087056,1.5197302409 H,0,1.2657292931,-0.4493297627,2.5549636691 C,0,-1.5557147584,-0.3601853694,-0.2075340185 C,0,-1.0462604213,0.9147711926,0.3660454128 H,0,0.6163904882,1.7267977417,1.5455057285 H,0,-0.8909281523,-2.4350501878,-0.5897068249 C,0,-1.6587300073,2.0960565782,0.1963796245 H,0,-1.2965709266,3.0196987073,0.6213284441 H,0,-2.5700041642,2.2220680474,-0.3680596857 C,0,-2.717137973,-0.4753944855,-0.8656131269 H,0,-3.0745470936,-1.405265421,-1.2848920619 H,0,-3.39480581,0.3508904954,-1.0297974812 O,0,0.6688013389,-0.8198908927,-1.1696962056 S,0,1.4178341331,0.3763841179,-0.7536419089 O,0,2.7730248636,0.4705592684,-0.3080430424 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.9438 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.388 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4778 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0917 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.092 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.488 calculate D2E/DX2 analytically ! ! R12 R(7,14) 1.3399 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0584 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1524 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1641 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.6179 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 121.2113 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 97.4162 calculate D2E/DX2 analytically ! ! A7 A(7,2,10) 117.2087 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 90.9054 calculate D2E/DX2 analytically ! ! A9 A(10,2,17) 95.5179 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.2287 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.9034 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 116.4877 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 119.8055 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 119.3358 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.4035 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 115.2982 calculate D2E/DX2 analytically ! ! A17 A(2,7,14) 120.6526 calculate D2E/DX2 analytically ! ! A18 A(8,7,14) 124.0412 calculate D2E/DX2 analytically ! ! A19 A(3,8,7) 115.2068 calculate D2E/DX2 analytically ! ! A20 A(3,8,11) 121.4609 calculate D2E/DX2 analytically ! ! A21 A(7,8,11) 123.3316 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 123.4103 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 123.6744 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.9114 calculate D2E/DX2 analytically ! ! A25 A(7,14,15) 123.4456 calculate D2E/DX2 analytically ! ! A26 A(7,14,16) 123.517 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 113.0373 calculate D2E/DX2 analytically ! ! A28 A(2,17,18) 119.2194 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 128.6232 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -29.3307 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 167.0505 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.9668 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 159.7198 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -3.899 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -104.9827 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.2336 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -172.058 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 171.2759 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -1.0157 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 30.633 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,14) -148.3745 calculate D2E/DX2 analytically ! ! D13 D(10,2,7,8) -165.1038 calculate D2E/DX2 analytically ! ! D14 D(10,2,7,14) 15.8886 calculate D2E/DX2 analytically ! ! D15 D(17,2,7,8) -68.4275 calculate D2E/DX2 analytically ! ! D16 D(17,2,7,14) 112.5649 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) -51.4243 calculate D2E/DX2 analytically ! ! D18 D(7,2,17,18) 68.6089 calculate D2E/DX2 analytically ! ! D19 D(10,2,17,18) -173.943 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,1) 26.8877 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,6) -160.9042 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -174.5873 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) -2.3792 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,7) -23.6548 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,11) 156.0581 calculate D2E/DX2 analytically ! ! D26 D(9,3,8,7) 177.1126 calculate D2E/DX2 analytically ! ! D27 D(9,3,8,11) -3.1744 calculate D2E/DX2 analytically ! ! D28 D(2,7,8,3) -4.182 calculate D2E/DX2 analytically ! ! D29 D(2,7,8,11) 176.1111 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,3) 174.7877 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,11) -4.9193 calculate D2E/DX2 analytically ! ! D32 D(2,7,14,15) -1.5554 calculate D2E/DX2 analytically ! ! D33 D(2,7,14,16) 178.2672 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,15) 179.5275 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,16) -0.6499 calculate D2E/DX2 analytically ! ! D36 D(3,8,11,12) -0.4216 calculate D2E/DX2 analytically ! ! D37 D(3,8,11,13) -179.6604 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,12) 179.2676 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,13) 0.0287 calculate D2E/DX2 analytically ! ! D40 D(2,17,18,19) 106.346 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 0.093932 -1.623253 1.159946 2 6 0 -0.688483 -1.549315 0.015244 3 6 0 0.197339 0.797126 1.155721 4 6 0 0.544990 -0.415177 1.735355 5 1 0 0.474193 -2.574109 1.519730 6 1 0 1.265729 -0.449330 2.554964 7 6 0 -1.555715 -0.360185 -0.207534 8 6 0 -1.046260 0.914771 0.366045 9 1 0 0.616390 1.726798 1.545506 10 1 0 -0.890928 -2.435050 -0.589707 11 6 0 -1.658730 2.096057 0.196380 12 1 0 -1.296571 3.019699 0.621328 13 1 0 -2.570004 2.222068 -0.368060 14 6 0 -2.717138 -0.475394 -0.865613 15 1 0 -3.074547 -1.405265 -1.284892 16 1 0 -3.394806 0.350890 -1.029797 17 8 0 0.668801 -0.819891 -1.169696 18 16 0 1.417834 0.376384 -0.753642 19 8 0 2.773025 0.470559 -0.308043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388519 0.000000 3 C 2.422590 2.755204 0.000000 4 C 1.412089 2.401356 1.387990 0.000000 5 H 1.085435 2.159976 3.402113 2.170828 0.000000 6 H 2.167320 3.388081 2.157079 1.091966 2.492574 7 C 2.487303 1.488539 2.504202 2.861958 3.464884 8 C 2.893421 2.514515 1.477825 2.485126 3.976814 9 H 3.412397 3.844127 1.091708 2.151556 4.303334 10 H 2.165699 1.091548 3.831162 3.398185 2.516469 11 C 4.222979 3.776628 2.460193 3.678467 5.301986 12 H 4.876536 4.648978 2.730782 4.053489 5.935774 13 H 4.921164 4.232064 3.465624 4.591580 5.986167 14 C 3.650012 2.458588 3.768192 4.172546 4.503227 15 H 4.007994 2.721103 4.638141 4.816972 4.671793 16 H 4.567660 3.468007 4.228370 4.873902 5.479495 17 O 2.530435 1.943801 2.871338 2.935719 3.216857 18 S 3.068075 2.955685 2.304842 2.753822 3.842407 19 O 3.703590 4.020752 2.980505 3.150261 4.230294 6 7 8 9 10 6 H 0.000000 7 C 3.949669 0.000000 8 C 3.463731 1.487969 0.000000 9 H 2.485192 3.485210 2.194293 0.000000 10 H 4.299210 2.212027 3.486961 4.914481 0.000000 11 C 4.538102 2.491362 1.341395 2.670705 4.662444 12 H 4.726361 3.489668 2.135075 2.486990 5.602271 13 H 5.513010 2.778954 2.137693 3.749685 4.955520 14 C 5.250167 1.339868 2.498274 4.666429 2.692846 15 H 5.873355 2.135356 3.496014 5.607494 2.512356 16 H 5.933924 2.136352 2.789624 4.961351 3.771545 17 O 3.790347 2.466892 2.882532 3.722995 2.319026 18 S 3.413475 3.111714 2.759587 2.784243 3.641623 19 O 3.363769 4.408880 3.903673 3.108834 4.684704 11 12 13 14 15 11 C 0.000000 12 H 1.079285 0.000000 13 H 1.079301 1.799093 0.000000 14 C 2.976645 4.055204 2.746910 0.000000 15 H 4.056841 5.135678 3.775274 1.080831 0.000000 16 H 2.750104 3.775095 2.149302 1.081174 1.803253 17 O 3.973200 4.670429 4.515085 3.416977 3.790592 18 S 3.650351 4.030589 4.411131 4.223276 4.861892 19 O 4.747329 4.891161 5.623108 5.598893 6.218284 16 17 18 19 16 H 0.000000 17 O 4.231218 0.000000 18 S 4.820624 1.471470 0.000000 19 O 6.211070 2.614472 1.429675 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121467 -1.598481 1.186230 2 6 0 -0.679742 -1.554060 0.053060 3 6 0 0.205017 0.822043 1.131245 4 6 0 0.571790 -0.375413 1.729653 5 1 0 0.515191 -2.538785 1.559031 6 1 0 1.305807 -0.387178 2.538028 7 6 0 -1.560112 -0.376563 -0.179743 8 6 0 -1.051978 0.913791 0.359551 9 1 0 0.622644 1.762734 1.495271 10 1 0 -0.884599 -2.453519 -0.530451 11 6 0 -1.676713 2.086528 0.175884 12 1 0 -1.315358 3.021463 0.576103 13 1 0 -2.597901 2.193843 -0.376192 14 6 0 -2.730937 -0.514283 -0.816491 15 1 0 -3.087401 -1.455292 -1.210992 16 1 0 -3.417872 0.303139 -0.986425 17 8 0 0.652405 -0.838352 -1.168214 18 16 0 1.398201 0.372002 -0.788670 19 8 0 2.759534 0.485876 -0.367036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590524 0.9421329 0.8589187 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.229540179672 -3.020692058457 2.241649906423 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 -1.284527049987 -2.936748292140 0.100268508281 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.387426706314 1.553435928528 2.137743745433 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.080527337773 -0.709427664218 3.268570752237 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 H5 Shell 5 S 6 bf 17 - 17 0.973569003272 -4.797608381685 2.946141974899 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 H6 Shell 6 S 6 bf 18 - 18 2.467617588675 -0.731659790856 4.796178728055 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 C7 Shell 7 SP 6 bf 19 - 22 -2.948185162601 -0.711600357102 -0.339664480878 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 C8 Shell 8 SP 6 bf 23 - 26 -1.987949404441 1.726814630308 0.679453030251 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 H9 Shell 9 S 6 bf 27 - 27 1.176626834830 3.331085255848 2.825652232311 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 -1.671649413182 -4.636478403066 -1.002407310129 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -3.168528180340 3.942966921711 0.332372512253 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 -2.485666133733 5.709737196007 1.088677144864 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 -4.909321226765 4.145763056270 -0.710898964891 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 -5.160722814727 -0.971854614837 -1.542944031949 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 -5.834342589773 -2.750103739497 -2.288444099611 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 -6.458842645498 0.572849783031 -1.864072224099 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 O17 Shell 17 SP 6 bf 41 - 44 1.232865853944 -1.584256428642 -2.207605301279 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 S18 Shell 18 SPD 6 bf 45 - 53 2.642217683819 0.702982022906 -1.490369409053 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 O19 Shell 19 SP 6 bf 54 - 57 5.214763642442 0.918173390480 -0.693596772328 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 347.7618753756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - extra diels alder\endo\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644065696434E-02 A.U. after 2 cycles NFock= 1 Conv=0.66D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32247 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 1 1 C 1S 0.10123 -0.27312 -0.14402 0.35305 0.16302 2 1PX 0.00171 0.03621 0.02181 0.02676 -0.07560 3 1PY 0.04798 -0.09256 -0.04755 0.08848 -0.04915 4 1PZ -0.02356 0.05760 0.00839 0.00738 -0.09754 5 2 C 1S 0.08924 -0.31014 -0.14158 0.10925 0.37114 6 1PX 0.02673 -0.01369 0.03190 0.12448 -0.05109 7 1PY 0.03927 -0.09045 -0.02805 -0.04168 0.01022 8 1PZ 0.01722 -0.04570 -0.04841 0.11696 -0.00380 9 3 C 1S 0.14405 -0.26349 -0.17426 0.14110 -0.34805 10 1PX 0.01459 0.06247 0.03114 0.09309 0.05649 11 1PY -0.04764 0.08563 0.03550 -0.13501 -0.03352 12 1PZ -0.03495 0.02212 -0.00342 0.08532 0.01380 13 4 C 1S 0.13050 -0.26552 -0.16749 0.38709 -0.13398 14 1PX -0.01133 0.06621 0.03451 -0.02424 0.00240 15 1PY 0.01379 0.00093 -0.01110 -0.04451 -0.13037 16 1PZ -0.05635 0.08341 0.03587 -0.05444 0.00744 17 5 H 1S 0.02616 -0.07595 -0.04270 0.13012 0.06589 18 6 H 1S 0.03844 -0.07349 -0.05426 0.14774 -0.05679 19 7 C 1S 0.07715 -0.33115 -0.20276 -0.31864 0.28881 20 1PX 0.03658 -0.05968 0.00519 0.13757 -0.07027 21 1PY 0.00483 -0.00401 -0.01203 -0.08994 -0.19272 22 1PZ 0.01454 -0.03320 -0.02214 0.06772 -0.07192 23 8 C 1S 0.09589 -0.31218 -0.20571 -0.29256 -0.33512 24 1PX 0.03572 -0.02286 0.00694 0.14016 -0.05899 25 1PY -0.02632 0.06632 0.01798 -0.06304 -0.17932 26 1PZ 0.00355 -0.00082 -0.00965 0.08624 -0.06566 27 9 H 1S 0.04679 -0.07393 -0.06400 0.03670 -0.16197 28 10 H 1S 0.02157 -0.09743 -0.04474 0.02223 0.17207 29 11 C 1S 0.02724 -0.13589 -0.11834 -0.31357 -0.33670 30 1PX 0.01406 -0.03617 -0.02340 -0.02109 -0.08535 31 1PY -0.01845 0.07560 0.05402 0.10386 0.07288 32 1PZ 0.00299 -0.00850 -0.00912 0.00721 -0.03917 33 12 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14793 34 13 H 1S 0.00720 -0.04804 -0.04422 -0.14005 -0.10424 35 14 C 1S 0.01831 -0.14980 -0.12291 -0.34722 0.30606 36 1PX 0.01550 -0.07820 -0.04869 -0.08866 0.09072 37 1PY 0.00215 -0.00973 -0.00984 -0.04356 -0.04503 38 1PZ 0.00751 -0.04282 -0.03231 -0.05185 0.03914 39 15 H 1S 0.00530 -0.04990 -0.04145 -0.11962 0.14040 40 16 H 1S 0.00557 -0.05133 -0.04642 -0.15121 0.08966 41 17 O 1S 0.38060 -0.21633 0.61726 -0.07588 0.03557 42 1PX 0.12135 0.03937 0.10600 -0.01916 -0.03749 43 1PY 0.16577 -0.03560 0.17019 -0.03687 -0.03339 44 1PZ 0.08656 -0.05817 0.03302 0.02402 0.02382 45 18 S 1S 0.60944 0.10619 0.10001 -0.04456 -0.02021 46 1PX 0.12712 0.26913 -0.26947 -0.00180 0.05261 47 1PY -0.16401 0.07761 -0.24154 0.01688 -0.02021 48 1PZ 0.06206 0.02615 -0.14682 0.04502 -0.02514 49 1D 0 -0.04559 -0.01301 -0.01205 0.00825 -0.00665 50 1D+1 0.04293 0.02578 -0.00202 -0.00744 0.00661 51 1D-1 0.02213 -0.00054 0.02334 -0.00652 -0.00421 52 1D+2 0.03783 0.04199 -0.05624 -0.00152 0.00712 53 1D-2 0.05140 -0.00480 0.04215 -0.00734 0.00320 54 19 O 1S 0.46267 0.40691 -0.38588 -0.02776 0.07626 55 1PX -0.25084 -0.14059 0.09904 0.01003 -0.00909 56 1PY -0.04843 -0.00705 -0.02097 0.00250 -0.00684 57 1PZ -0.07102 -0.05437 0.01862 0.01521 -0.01368 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 1 1 C 1S -0.25411 0.31610 -0.10310 0.12726 -0.23286 2 1PX 0.10196 0.13685 -0.08783 -0.03475 -0.00723 3 1PY 0.12111 0.02046 -0.09796 -0.09382 0.15078 4 1PZ 0.15130 0.15806 -0.14990 -0.04454 0.01532 5 2 C 1S -0.33715 -0.19088 0.25704 0.01045 0.12449 6 1PX -0.09982 0.10035 -0.00879 0.02740 -0.19028 7 1PY 0.07610 -0.08585 -0.18253 -0.07806 0.11416 8 1PZ -0.08858 0.09586 -0.09857 0.12718 -0.14078 9 3 C 1S 0.27440 -0.24968 0.27634 0.03109 -0.13714 10 1PX 0.11088 0.08294 0.11755 0.00699 0.19290 11 1PY -0.09731 -0.06291 0.14272 0.07556 -0.14519 12 1PZ 0.10494 0.08885 0.10134 -0.12686 0.12192 13 4 C 1S 0.29091 0.27487 -0.05404 -0.15731 0.20189 14 1PX 0.03889 0.05564 0.02951 -0.02267 0.10865 15 1PY 0.18132 -0.22783 0.22436 -0.04598 0.08967 16 1PZ 0.02150 0.06793 -0.00061 -0.07959 0.08434 17 5 H 1S -0.12291 0.19087 -0.04565 0.08862 -0.18386 18 6 H 1S 0.15098 0.17476 -0.01387 -0.11611 0.17397 19 7 C 1S 0.11436 -0.15249 -0.23522 -0.09436 0.19072 20 1PX -0.19108 -0.21739 -0.07345 -0.05182 0.08653 21 1PY 0.01444 0.05180 -0.27501 -0.00464 -0.16355 22 1PZ -0.09952 -0.09088 -0.11059 -0.01134 -0.00699 23 8 C 1S -0.13671 -0.13257 -0.22265 -0.01144 -0.20527 24 1PX 0.08550 -0.19025 0.12505 0.08283 -0.15207 25 1PY -0.14357 0.18820 0.25557 0.04206 -0.01523 26 1PZ 0.03764 -0.06497 0.12041 0.01189 -0.10744 27 9 H 1S 0.11844 -0.10620 0.24489 0.03016 -0.06851 28 10 H 1S -0.14884 -0.08235 0.24118 -0.00371 0.06486 29 11 C 1S -0.31829 0.32230 0.18889 -0.03291 0.23911 30 1PX -0.02456 -0.07424 0.01265 0.03135 -0.14370 31 1PY 0.02427 0.04529 0.17899 0.01042 0.16590 32 1PZ -0.00798 -0.03195 0.03869 0.00525 -0.06509 33 12 H 1S -0.14103 0.15067 0.19038 -0.00366 0.15954 34 13 H 1S -0.12580 0.20262 0.08859 -0.02820 0.20767 35 14 C 1S 0.36804 0.26029 0.17633 0.10769 -0.22134 36 1PX 0.01918 -0.08248 -0.11022 -0.07718 0.20030 37 1PY 0.00186 0.03997 -0.12434 -0.01254 -0.03569 38 1PZ 0.01034 -0.03102 -0.08883 -0.03638 0.08849 39 15 H 1S 0.16220 0.12233 0.18651 0.08043 -0.14876 40 16 H 1S 0.15700 0.17644 0.08392 0.07621 -0.19596 41 17 O 1S -0.03827 0.04948 0.10083 -0.46687 -0.17063 42 1PX 0.03846 0.07467 -0.06039 0.15658 0.00900 43 1PY 0.04798 0.00619 -0.09030 0.24143 0.09264 44 1PZ -0.03249 -0.03576 0.01853 0.06530 0.03345 45 18 S 1S 0.03622 -0.02965 -0.05023 0.48304 0.18346 46 1PX -0.03573 0.03715 0.00149 -0.07597 -0.00604 47 1PY 0.00529 -0.05085 0.02054 0.04414 0.00633 48 1PZ 0.02397 -0.05016 0.04851 0.00857 -0.00180 49 1D 0 0.00807 -0.00296 0.00464 0.00743 0.00293 50 1D+1 -0.00347 0.00692 -0.00345 -0.00858 0.00189 51 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 52 1D+2 -0.00692 -0.00902 -0.00032 -0.01230 0.00126 53 1D-2 -0.00058 0.00461 -0.00454 -0.00296 0.00176 54 19 O 1S -0.07645 0.00478 0.03273 -0.46371 -0.18804 55 1PX -0.00414 0.01109 0.01141 -0.22392 -0.10931 56 1PY 0.00241 -0.01338 0.00990 -0.00799 -0.01128 57 1PZ 0.01258 -0.01123 0.02392 -0.05698 -0.02899 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 1 1 C 1S -0.05228 -0.06452 0.17653 0.04276 -0.02844 2 1PX -0.12412 -0.04550 -0.05898 0.27182 0.00265 3 1PY 0.30009 -0.15701 -0.19112 -0.01455 -0.09596 4 1PZ -0.18098 -0.22289 -0.01393 0.05138 -0.02315 5 2 C 1S -0.01958 0.09421 -0.12948 -0.10197 0.04281 6 1PX 0.13306 0.20469 0.04228 0.13311 -0.05152 7 1PY 0.20434 -0.23602 0.06860 0.13844 0.00167 8 1PZ 0.13768 -0.01701 0.23044 -0.21480 0.02401 9 3 C 1S -0.02102 0.01766 0.19868 -0.00608 -0.02200 10 1PX -0.04027 0.23088 0.13740 0.13694 0.08567 11 1PY -0.28386 -0.08680 0.15139 0.12911 0.05494 12 1PZ -0.06883 0.11495 0.11191 -0.24828 -0.05042 13 4 C 1S -0.03604 0.01083 -0.17099 -0.06862 -0.00832 14 1PX -0.21682 0.13290 -0.10665 0.15204 0.15639 15 1PY 0.05255 0.25672 0.10016 -0.18469 0.02354 16 1PZ -0.29301 0.01500 -0.11517 -0.09940 0.09050 17 5 H 1S -0.25814 -0.00496 0.17982 0.10769 0.03724 18 6 H 1S -0.25734 0.07054 -0.19352 -0.01340 0.12125 19 7 C 1S -0.10339 -0.06985 0.18698 0.04989 -0.00996 20 1PX 0.12873 -0.01823 -0.19205 0.06247 0.10216 21 1PY 0.02654 0.31615 0.04831 0.01707 -0.00394 22 1PZ 0.08537 0.01134 -0.01167 -0.18022 0.00389 23 8 C 1S -0.09972 0.02628 -0.20389 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0.00069 -0.11719 0.04659 -0.12875 0.44947 44 1PZ 0.12385 0.10711 -0.06721 0.28539 0.21369 45 18 S 1S -0.04478 0.02683 -0.06437 0.04711 -0.02764 46 1PX -0.04500 0.01622 -0.01329 -0.13910 -0.32972 47 1PY -0.02536 0.01388 -0.03424 0.16465 -0.18627 48 1PZ 0.08930 0.11885 -0.03164 0.37498 0.03903 49 1D 0 -0.00048 0.00585 0.00424 0.01046 0.00126 50 1D+1 -0.00697 -0.00234 0.00041 0.00454 -0.00193 51 1D-1 -0.01288 -0.01429 0.01517 -0.03005 0.01071 52 1D+2 0.00108 0.00133 -0.01897 0.02440 -0.05891 53 1D-2 0.00368 -0.00880 0.00338 0.00577 0.03262 54 19 O 1S 0.05703 -0.07671 0.07432 -0.02906 0.33216 55 1PX 0.03924 -0.09260 0.09428 -0.14347 0.45376 56 1PY -0.01048 -0.00731 -0.00002 0.10518 -0.06849 57 1PZ 0.05967 0.04844 0.02205 0.25009 0.28045 16 17 18 19 20 O O O O O Eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 1 1 C 1S -0.00163 0.04564 0.04400 -0.04625 -0.00803 2 1PX 0.01793 -0.18597 -0.02094 -0.06421 -0.13067 3 1PY -0.16140 0.19004 0.10868 0.18228 -0.31305 4 1PZ 0.15008 -0.16348 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1PZ -0.27237 -0.00752 -0.20851 0.00304 -0.00483 45 18 S 1S 0.08382 0.00284 0.10267 0.04552 0.01758 46 1PX -0.05176 0.02266 -0.18412 -0.07607 -0.04464 47 1PY 0.26137 0.09144 0.29533 0.06952 0.12613 48 1PZ -0.22073 -0.02566 -0.15102 -0.07983 0.05258 49 1D 0 -0.00457 -0.00825 0.00584 -0.00753 0.00091 50 1D+1 0.00502 0.01031 0.00525 -0.00598 0.02158 51 1D-1 0.02485 0.00603 0.03024 0.00416 0.00904 52 1D+2 0.04148 0.01004 0.01767 0.00297 0.00735 53 1D-2 0.03845 0.02297 0.06939 0.02537 0.04158 54 19 O 1S 0.02675 -0.03037 0.11468 0.05547 -0.00253 55 1PX 0.02017 -0.06195 0.13241 0.08934 -0.07641 56 1PY 0.26612 0.11156 0.40072 0.11183 0.21146 57 1PZ -0.18380 -0.03838 -0.05291 -0.04792 0.08945 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 1 1 C 1S -0.01659 0.03308 -0.01371 -0.00819 -0.02313 2 1PX -0.16425 0.11137 0.03266 0.17038 0.08418 3 1PY 0.01769 -0.17155 -0.15097 0.14018 -0.12222 4 1PZ 0.17270 0.23351 -0.01228 0.07362 -0.00274 5 2 C 1S 0.01861 0.00834 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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 O 0.000000 18 S 0.000000 19 O 6.628691 Mulliken charges: 1 1 C -0.353732 2 C 0.122810 3 C -0.349592 4 C 0.003033 5 H 0.172578 6 H 0.146571 7 C -0.008030 8 C 0.099427 9 H 0.171399 10 H 0.145131 11 C -0.400742 12 H 0.161322 13 H 0.161899 14 C -0.327613 15 H 0.158195 16 H 0.160330 17 O -0.624152 18 S 1.189856 19 O -0.628691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181154 2 C 0.267941 3 C -0.178193 4 C 0.149604 7 C -0.008030 8 C 0.099427 11 C -0.077520 14 C -0.009088 17 O -0.624152 18 S 1.189856 19 O -0.628691 APT charges: 1 1 C -0.744369 2 C 0.338936 3 C -0.612139 4 C 0.309271 5 H 0.217035 6 H 0.163268 7 C -0.023463 8 C 0.219073 9 H 0.185956 10 H 0.145206 11 C -0.519244 12 H 0.218233 13 H 0.170387 14 C -0.397984 15 H 0.215840 16 H 0.166718 17 O -0.566446 18 S 1.275770 19 O -0.762074 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.527334 2 C 0.484142 3 C -0.426184 4 C 0.472539 7 C -0.023463 8 C 0.219073 11 C -0.130624 14 C -0.015426 17 O -0.566446 18 S 1.275770 19 O -0.762074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4727 Y= 0.3404 Z= 0.0833 Tot= 2.4975 N-N= 3.477618753756D+02 E-N=-6.237511908631D+02 KE=-3.449014737456D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170737 -0.928032 2 O -1.109373 -1.039645 3 O -1.070089 -0.910576 4 O -1.018436 -1.022802 5 O -0.994995 -1.003385 6 O -0.902406 -0.909160 7 O -0.850857 -0.862409 8 O -0.774922 -0.775801 9 O -0.749834 -0.639437 10 O -0.719566 -0.713598 11 O -0.636359 -0.628319 12 O -0.612127 -0.580058 13 O -0.603503 -0.608338 14 O -0.586166 -0.493919 15 O -0.547634 -0.401843 16 O -0.543868 -0.468384 17 O -0.528232 -0.520683 18 O -0.521182 -0.435110 19 O -0.514938 -0.520541 20 O -0.494123 -0.478171 21 O -0.473592 -0.384971 22 O -0.457192 -0.441308 23 O -0.444287 -0.383687 24 O -0.437599 -0.394236 25 O -0.426621 -0.333422 26 O -0.405897 -0.387240 27 O -0.375554 -0.363656 28 O -0.350530 -0.278926 29 O -0.314147 -0.337419 30 V -0.032863 -0.297195 31 V -0.015016 -0.161474 32 V 0.014978 -0.156355 33 V 0.024355 -0.268718 34 V 0.047546 -0.207652 35 V 0.079108 -0.202500 36 V 0.097069 -0.079946 37 V 0.130780 -0.220407 38 V 0.134648 -0.223524 39 V 0.148242 -0.239213 40 V 0.163232 -0.183424 41 V 0.169333 -0.213322 42 V 0.184619 -0.243096 43 V 0.193208 -0.210279 44 V 0.202719 -0.185518 45 V 0.207495 -0.241325 46 V 0.209041 -0.240922 47 V 0.211129 -0.227796 48 V 0.215964 -0.239376 49 V 0.219396 -0.240670 50 V 0.221910 -0.234902 51 V 0.226226 -0.247094 52 V 0.233675 -0.249043 53 V 0.269980 -0.070481 54 V 0.280108 -0.125985 55 V 0.285794 -0.105894 56 V 0.291403 -0.109241 57 V 0.322468 -0.042690 Total kinetic energy from orbitals=-3.449014737456D+01 Exact polarizability: 120.754 11.410 119.321 18.428 3.484 76.838 Approx polarizability: 95.264 15.572 98.081 20.917 3.371 65.966 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 --- -453.4436 -2.2166 -1.4963 -0.4591 0.2023 0.2654 Low frequencies --- 0.6072 57.3848 91.8835 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2340319 41.3902076 34.4024105 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 -- -453.4436 57.3847 91.8835 Red. masses -- 9.1960 3.7856 7.4141 Frc consts -- 1.1140 0.0073 0.0369 IR Inten -- 35.5136 0.1065 6.8367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.04 -0.02 0.04 0.08 -0.10 -0.11 0.06 2 6 -0.35 -0.17 0.37 -0.02 0.01 0.08 -0.03 -0.05 0.01 3 6 -0.20 0.01 0.32 0.04 0.04 -0.03 0.03 -0.11 0.11 4 6 0.00 0.08 0.01 0.03 0.06 0.01 -0.06 -0.15 0.10 5 1 0.24 0.03 -0.12 -0.06 0.05 0.14 -0.18 -0.14 0.07 6 1 0.19 -0.05 -0.16 0.06 0.08 -0.02 -0.10 -0.20 0.13 7 6 -0.01 -0.03 0.04 0.04 0.03 -0.04 0.04 0.01 -0.01 8 6 -0.01 -0.02 0.02 -0.02 0.01 0.06 0.10 -0.02 0.01 9 1 -0.11 0.04 0.14 0.07 0.05 -0.09 0.06 -0.15 0.15 10 1 -0.28 -0.10 0.24 -0.05 -0.03 0.14 -0.07 -0.03 0.00 11 6 0.01 -0.01 -0.02 -0.14 -0.02 0.25 0.25 0.04 -0.13 12 1 -0.01 -0.01 0.01 -0.18 -0.04 0.32 0.32 0.02 -0.13 13 1 0.05 0.00 -0.08 -0.20 -0.03 0.35 0.33 0.12 -0.24 14 6 0.00 0.02 -0.02 0.16 0.07 -0.27 0.06 0.09 -0.06 15 1 -0.04 0.02 0.03 0.21 0.08 -0.34 0.01 0.12 -0.08 16 1 0.08 0.05 -0.14 0.22 0.09 -0.40 0.11 0.13 -0.07 17 8 0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 -0.16 0.13 18 16 0.09 -0.04 -0.11 -0.02 -0.05 -0.04 -0.11 -0.01 0.00 19 8 0.02 0.04 -0.02 -0.01 0.01 -0.08 -0.09 0.41 -0.20 4 5 6 A A A Frequencies -- 145.7816 175.7894 223.0534 Red. masses -- 6.3131 10.7337 5.6747 Frc consts -- 0.0790 0.1954 0.1663 IR Inten -- 4.2279 6.3208 16.4678 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 2 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 3 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 4 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 5 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 6 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 7 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 8 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 9 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 10 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 11 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 12 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 13 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 14 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 15 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 16 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 17 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 18 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 19 8 -0.09 -0.22 -0.04 -0.34 0.12 0.55 -0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7628 307.3421 329.2977 Red. masses -- 4.4656 12.7270 2.6944 Frc consts -- 0.1803 0.7083 0.1721 IR Inten -- 0.1906 57.4100 7.4901 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 2 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 3 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 4 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 5 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 6 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 0.07 0.02 -0.10 7 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 8 6 -0.10 0.00 0.07 0.00 0.00 -0.01 -0.07 0.04 -0.01 9 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 10 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 11 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 12 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 0.37 0.05 0.18 13 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 14 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 15 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 0.22 -0.36 0.03 16 1 0.02 0.15 -0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 17 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 18 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 19 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 10 11 12 A A A Frequencies -- 340.1594 402.0480 429.1245 Red. masses -- 11.7710 2.5724 3.0364 Frc consts -- 0.8025 0.2450 0.3294 IR Inten -- 82.0566 0.1825 7.8707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.01 0.14 0.06 -0.03 -0.03 0.03 0.03 2 6 0.01 0.08 -0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 3 6 -0.13 -0.06 0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 4 6 0.03 -0.09 -0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 5 1 -0.04 -0.10 -0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 6 1 0.17 -0.11 -0.13 -0.25 0.17 0.25 -0.12 0.02 0.12 7 6 -0.16 0.00 0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 8 6 -0.15 -0.03 0.21 -0.04 -0.12 -0.08 -0.11 -0.04 0.19 9 1 -0.12 -0.09 0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 10 1 0.02 0.11 -0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 11 6 0.03 0.03 -0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 12 1 0.13 0.04 -0.19 0.35 -0.13 0.16 0.27 0.09 -0.50 13 1 0.09 0.06 -0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 14 6 -0.02 -0.05 -0.10 -0.10 0.09 -0.04 0.00 0.02 -0.05 15 1 0.19 -0.04 -0.33 -0.32 0.19 -0.06 0.22 0.11 -0.46 16 1 -0.12 -0.13 -0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 17 8 -0.13 0.00 0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 18 16 0.19 0.09 -0.37 0.01 0.01 -0.02 0.00 0.00 0.01 19 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9067 492.4381 550.1908 Red. masses -- 2.7984 3.6328 3.5549 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3012 3.6333 2.4777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 2 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 3 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 4 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 5 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 6 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 7 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 8 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 9 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 10 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 11 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 12 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 13 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 14 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 15 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 16 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 17 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 18 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 16 17 18 A A A Frequencies -- 599.2492 604.6226 721.5820 Red. masses -- 1.1493 1.4052 3.4746 Frc consts -- 0.2432 0.3027 1.0659 IR Inten -- 6.5080 4.0102 4.1207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.05 0.03 -0.03 -0.03 -0.04 0.05 2 6 0.04 0.02 -0.03 0.01 -0.03 -0.06 0.05 0.05 -0.01 3 6 -0.04 0.00 0.06 0.02 0.06 0.00 -0.03 0.05 0.06 4 6 0.04 -0.01 -0.02 -0.04 0.03 -0.04 0.00 0.00 -0.07 5 1 -0.11 -0.02 0.07 -0.03 0.05 0.01 -0.06 -0.04 0.08 6 1 0.09 -0.02 -0.07 -0.01 -0.02 -0.06 0.04 0.00 -0.10 7 6 -0.01 -0.01 0.00 -0.02 -0.04 0.09 -0.16 -0.05 0.26 8 6 0.02 0.00 -0.04 -0.02 -0.02 0.08 0.18 0.03 -0.26 9 1 -0.12 0.00 0.14 0.08 0.06 -0.08 -0.23 0.03 0.33 10 1 0.08 0.03 -0.06 0.10 0.02 -0.16 0.25 0.17 -0.26 11 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 -0.03 0.03 12 1 0.30 0.08 -0.45 -0.12 -0.06 0.24 -0.21 -0.10 0.39 13 1 -0.31 -0.08 0.51 0.22 0.04 -0.30 0.04 -0.01 -0.02 14 6 -0.01 0.00 0.00 0.03 -0.01 0.00 -0.01 0.01 -0.04 15 1 -0.18 -0.06 0.30 -0.22 -0.11 0.47 0.21 0.08 -0.41 16 1 0.16 0.08 -0.30 0.32 0.12 -0.54 -0.07 -0.03 0.03 17 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.02 18 16 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 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7431 824.2776 840.9442 Red. masses -- 1.3365 5.2223 3.0409 Frc consts -- 0.4837 2.0905 1.2670 IR Inten -- 115.6884 0.1227 1.2002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 2 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 3 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 4 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 5 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 6 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 7 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 8 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 9 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 10 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 11 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 12 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 13 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 14 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 15 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 16 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 17 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 18 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5716 920.2209 945.9335 Red. masses -- 2.6212 1.4090 1.5571 Frc consts -- 1.1517 0.7030 0.8209 IR Inten -- 4.6651 4.4282 7.6725 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 2 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 3 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 4 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 5 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 6 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 7 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 8 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 9 1 0.05 0.01 -0.18 -0.47 -0.01 0.55 0.16 0.01 -0.05 10 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 11 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 12 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 13 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 14 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 15 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 16 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 17 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 18 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 19 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0946 981.7889 988.0771 Red. masses -- 1.5577 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4858 13.3710 44.1595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 2 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 3 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 4 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 5 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 6 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 7 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 8 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 9 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 10 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 11 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 12 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 13 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 14 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 15 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 16 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 17 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 18 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 19 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0089 1039.1539 1137.3085 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1192 115.9671 13.2752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 2 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 3 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 5 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 6 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 7 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 8 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 9 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 10 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 11 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 12 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 13 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 14 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 15 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 16 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 31 32 33 A A A Frequencies -- 1146.7226 1160.5838 1182.5671 Red. masses -- 1.4846 11.2007 1.0783 Frc consts -- 1.1502 8.8889 0.8885 IR Inten -- 40.8276 201.0478 2.6765 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 2 6 -0.01 -0.07 -0.05 -0.09 0.00 0.05 -0.02 -0.01 -0.02 3 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 4 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 5 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 6 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 7 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 8 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 9 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 10 1 -0.30 0.16 -0.28 0.33 -0.07 0.00 0.15 -0.14 0.11 11 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 12 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 13 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 14 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 15 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 16 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 17 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 18 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 19 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5167 1305.5591 1328.9149 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.2999 15.3201 17.5539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.02 -0.04 -0.04 0.00 0.04 -0.01 2 6 0.01 0.03 0.02 -0.05 0.08 -0.03 0.01 0.02 0.03 3 6 0.02 0.02 0.01 0.07 -0.01 0.05 -0.02 -0.04 0.00 4 6 0.01 0.02 0.00 -0.01 -0.05 0.00 -0.02 -0.01 -0.03 5 1 -0.02 0.01 -0.02 0.21 0.21 0.32 -0.03 0.01 -0.03 6 1 0.01 0.05 0.00 0.02 0.43 -0.02 -0.03 -0.01 -0.03 7 6 0.03 -0.12 -0.02 -0.01 -0.06 -0.01 0.04 -0.07 0.01 8 6 -0.08 -0.04 -0.05 -0.02 -0.04 -0.02 0.07 0.01 0.04 9 1 0.47 -0.33 0.39 -0.11 0.12 -0.10 -0.12 0.05 -0.10 10 1 -0.43 0.35 -0.32 0.11 -0.07 0.12 -0.10 0.11 -0.07 11 6 0.02 0.03 0.02 0.01 0.00 0.01 0.00 -0.03 0.00 12 1 -0.11 0.09 -0.05 -0.33 0.20 -0.17 -0.32 0.18 -0.17 13 1 0.00 -0.10 -0.02 0.00 0.34 0.06 0.02 0.50 0.10 14 6 0.00 0.04 0.01 0.00 0.01 0.00 0.02 0.01 0.02 15 1 0.14 -0.05 0.05 0.32 -0.18 0.13 -0.36 0.22 -0.14 16 1 -0.07 -0.06 -0.05 0.18 0.19 0.13 -0.33 -0.35 -0.25 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.01 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 37 38 39 A A A Frequencies -- 1344.2639 1371.2660 1435.2544 Red. masses -- 1.3859 2.4109 4.2101 Frc consts -- 1.4755 2.6710 5.1098 IR Inten -- 5.1359 31.9769 6.5380 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 2 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 3 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 4 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 5 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 6 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 7 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 8 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 9 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 10 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 11 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 12 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 13 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 14 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 15 1 0.31 -0.21 0.12 -0.37 0.24 -0.13 0.00 0.00 0.00 16 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 1500.0084 1604.9763 1763.8561 Red. masses -- 10.2225 8.7254 9.9427 Frc consts -- 13.5517 13.2425 18.2255 IR Inten -- 258.5485 48.7740 7.7331 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.28 0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 2 6 -0.28 -0.02 -0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 3 6 -0.11 0.29 -0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 4 6 -0.04 -0.52 -0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 5 1 0.10 -0.01 -0.01 0.09 0.28 0.18 0.00 -0.01 0.01 6 1 0.06 -0.09 -0.05 0.12 0.30 0.09 0.00 0.01 0.03 7 6 0.03 -0.01 0.00 0.01 0.04 0.01 -0.26 -0.10 -0.16 8 6 0.00 -0.04 -0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 9 1 0.02 0.20 -0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 10 1 -0.12 -0.01 -0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 11 6 0.02 0.01 0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 12 1 -0.02 0.03 -0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 13 1 0.01 -0.05 0.02 0.05 0.03 0.03 0.22 -0.01 0.13 14 6 0.03 0.00 0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 15 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.07 0.09 0.05 16 1 -0.02 -0.04 -0.02 -0.02 0.05 0.02 0.07 -0.10 0.02 17 8 0.08 0.08 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 18 16 -0.01 -0.03 -0.02 0.01 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 43 44 45 A A A Frequencies -- 1768.2107 2723.4210 2729.5736 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0622 4.7830 4.8046 IR Inten -- 6.9924 37.0949 41.5818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 6 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 7 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 10 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 11 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 12 1 -0.08 -0.09 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 13 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 14 6 -0.44 -0.05 -0.24 -0.02 0.08 0.01 0.00 0.01 0.00 15 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 16 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 2736.1269 2739.2898 2750.1063 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7347 4.7331 4.7824 IR Inten -- 101.5643 34.8887 135.0865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 4 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 5 1 0.06 -0.14 0.06 -0.04 0.08 -0.04 -0.07 0.18 -0.07 6 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 0.12 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 10 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 12 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 13 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 -- 2769.2563 2780.3014 2790.1358 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8554 4.8043 4.8355 IR Inten -- 205.4834 217.5331 151.8196 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 6 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 10 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 11 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 12 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 13 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 14 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 15 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 16 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 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 -- 1157.588551915.590942101.17808 X 0.99861 -0.02359 0.04717 Y 0.02257 0.99950 0.02197 Z -0.04766 -0.02087 0.99865 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55905 0.94213 0.85892 1 imaginary frequencies ignored. Zero-point vibrational energy 344899.2 (Joules/Mol) 82.43290 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.56 132.20 209.75 252.92 320.92 (Kelvin) 376.62 442.20 473.79 489.41 578.46 617.41 654.51 708.51 791.60 862.18 869.92 1038.19 1127.63 1185.95 1209.93 1242.49 1323.99 1360.99 1366.97 1412.57 1421.62 1476.20 1495.11 1636.33 1649.88 1669.82 1701.45 1790.58 1878.41 1912.01 1934.09 1972.94 2065.01 2158.17 2309.20 2537.79 2544.06 3918.39 3927.24 3936.67 3941.22 3956.78 3984.34 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.620 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.373 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103180D-43 -43.986405 -101.282439 Total V=0 0.273688D+17 16.437256 37.848181 Vib (Bot) 0.155982D-57 -57.806925 -133.105364 Vib (Bot) 1 0.359964D+01 0.556259 1.280833 Vib (Bot) 2 0.223693D+01 0.349653 0.805105 Vib (Bot) 3 0.139258D+01 0.143820 0.331158 Vib (Bot) 4 0.114421D+01 0.058504 0.134711 Vib (Bot) 5 0.885658D+00 -0.052734 -0.121424 Vib (Bot) 6 0.741369D+00 -0.129965 -0.299257 Vib (Bot) 7 0.616198D+00 -0.210280 -0.484187 Vib (Bot) 8 0.567653D+00 -0.245917 -0.566244 Vib (Bot) 9 0.545822D+00 -0.262949 -0.605463 Vib (Bot) 10 0.442656D+00 -0.353934 -0.814963 Vib (Bot) 11 0.406310D+00 -0.391142 -0.900638 Vib (Bot) 12 0.375467D+00 -0.425428 -0.979584 Vib (Bot) 13 0.335987D+00 -0.473677 -1.090682 Vib (Bot) 14 0.285181D+00 -0.544880 -1.254632 Vib (Bot) 15 0.249370D+00 -0.603155 -1.388816 Vib (Bot) 16 0.245789D+00 -0.609438 -1.403283 Vib (V=0) 0.413748D+03 2.616736 6.025257 Vib (V=0) 1 0.413420D+01 0.616391 1.419293 Vib (V=0) 2 0.279213D+01 0.445936 1.026805 Vib (V=0) 3 0.197962D+01 0.296582 0.682906 Vib (V=0) 4 0.174868D+01 0.242711 0.558863 Vib (V=0) 5 0.151705D+01 0.181000 0.416768 Vib (V=0) 6 0.139422D+01 0.144331 0.332335 Vib (V=0) 7 0.129354D+01 0.111779 0.257380 Vib (V=0) 8 0.125646D+01 0.099148 0.228297 Vib (V=0) 9 0.124022D+01 0.093498 0.215286 Vib (V=0) 10 0.116779D+01 0.067365 0.155113 Vib (V=0) 11 0.114427D+01 0.058530 0.134770 Vib (V=0) 12 0.112528D+01 0.051261 0.118032 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772692D+06 5.888006 13.557636 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005453 0.000009327 0.000003824 2 6 -0.000015169 -0.000001862 -0.000001684 3 6 0.000018281 0.000035382 -0.000004252 4 6 0.000003379 -0.000048509 0.000025472 5 1 0.000004147 -0.000000646 -0.000002334 6 1 0.000001219 -0.000001550 0.000000295 7 6 0.000013184 -0.000005609 0.000012224 8 6 -0.000012860 0.000002382 -0.000012174 9 1 -0.000005365 0.000007532 0.000011011 10 1 0.000005270 0.000007897 -0.000002245 11 6 0.000001507 -0.000001928 -0.000000726 12 1 0.000000131 0.000000457 0.000000008 13 1 -0.000000254 0.000000107 -0.000000364 14 6 0.000000438 0.000000836 -0.000002652 15 1 -0.000000053 -0.000000038 -0.000000169 16 1 -0.000000014 -0.000000065 -0.000000261 17 8 -0.000000696 -0.000020918 0.000005050 18 16 -0.000001555 0.000016787 -0.000052122 19 8 -0.000006138 0.000000419 0.000021098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052122 RMS 0.000013213 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045784 RMS 0.000012587 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 --- -0.06417 0.00216 0.01086 0.01139 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06070 0.07778 0.07986 0.08517 0.08589 Eigenvalues --- 0.09254 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14867 0.16120 Eigenvalues --- 0.18473 0.22917 0.25904 0.26378 0.26833 Eigenvalues --- 0.26938 0.27184 0.27651 0.27936 0.28115 Eigenvalues --- 0.28708 0.36839 0.37732 0.39065 0.45015 Eigenvalues --- 0.49936 0.53992 0.61816 0.75673 0.76880 Eigenvalues --- 0.83765 Eigenvectors required to have negative eigenvalues: R6 R18 D20 D24 D21 1 0.77747 -0.21970 -0.18902 0.18255 -0.16067 R2 R7 D1 R1 D11 1 0.15874 -0.15184 0.14974 -0.14616 -0.14250 Angle between quadratic step and forces= 57.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023084 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62392 0.00001 0.00000 0.00001 0.00001 2.62393 R2 2.66846 -0.00001 0.00000 -0.00003 -0.00003 2.66843 R3 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R4 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R5 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R6 3.67325 0.00001 0.00000 -0.00020 -0.00020 3.67305 R7 2.62292 0.00004 0.00000 0.00008 0.00008 2.62300 R8 2.79268 0.00002 0.00000 0.00002 0.00002 2.79270 R9 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R10 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R11 2.81185 0.00001 0.00000 -0.00001 -0.00001 2.81185 R12 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.78068 0.00000 0.00000 0.00005 0.00005 2.78073 R19 2.70169 0.00000 0.00000 0.00002 0.00002 2.70171 A1 2.06051 0.00002 0.00000 0.00002 0.00002 2.06052 A2 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A3 2.09726 -0.00001 0.00000 -0.00001 -0.00001 2.09725 A4 2.08773 -0.00001 0.00000 -0.00002 -0.00002 2.08770 A5 2.11554 -0.00001 0.00000 0.00003 0.00003 2.11557 A6 1.70023 0.00004 0.00000 0.00001 0.00001 1.70025 A7 2.04568 0.00002 0.00000 0.00001 0.00001 2.04569 A8 1.58660 -0.00001 0.00000 0.00012 0.00012 1.58672 A9 1.66710 -0.00002 0.00000 -0.00020 -0.00020 1.66690 A10 2.09839 -0.00002 0.00000 -0.00001 -0.00001 2.09838 A11 2.09271 0.00001 0.00000 -0.00002 -0.00002 2.09269 A12 2.03309 0.00001 0.00000 0.00000 0.00000 2.03309 A13 2.09100 -0.00001 0.00000 0.00001 0.00001 2.09101 A14 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A15 2.10144 0.00000 0.00000 -0.00002 -0.00002 2.10142 A16 2.01233 0.00000 0.00000 0.00004 0.00004 2.01237 A17 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10576 A18 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16491 A19 2.01074 0.00001 0.00000 -0.00001 -0.00001 2.01072 A20 2.11989 0.00000 0.00000 0.00002 0.00002 2.11991 A21 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A22 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A23 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.08077 0.00002 0.00000 0.00000 0.00000 2.08077 A29 2.24490 0.00001 0.00000 -0.00004 -0.00004 2.24486 D1 -0.51192 0.00000 0.00000 0.00002 0.00002 -0.51189 D2 2.91558 0.00000 0.00000 -0.00005 -0.00005 2.91553 D3 1.15134 0.00001 0.00000 0.00017 0.00017 1.15151 D4 2.78764 0.00000 0.00000 0.00014 0.00014 2.78777 D5 -0.06805 0.00000 0.00000 0.00007 0.00007 -0.06798 D6 -1.83229 0.00000 0.00000 0.00029 0.00029 -1.83201 D7 0.00408 -0.00001 0.00000 -0.00002 -0.00002 0.00406 D8 -3.00298 -0.00001 0.00000 0.00002 0.00002 -3.00296 D9 2.98933 0.00000 0.00000 -0.00013 -0.00013 2.98920 D10 -0.01773 0.00000 0.00000 -0.00009 -0.00009 -0.01782 D11 0.53465 0.00000 0.00000 0.00004 0.00004 0.53469 D12 -2.58962 0.00000 0.00000 -0.00004 -0.00004 -2.58967 D13 -2.88161 0.00000 0.00000 0.00012 0.00012 -2.88149 D14 0.27731 0.00000 0.00000 0.00003 0.00003 0.27734 D15 -1.19429 -0.00003 0.00000 -0.00004 -0.00004 -1.19433 D16 1.96463 -0.00003 0.00000 -0.00013 -0.00013 1.96450 D17 -0.89752 -0.00003 0.00000 -0.00061 -0.00061 -0.89814 D18 1.19745 -0.00004 0.00000 -0.00062 -0.00062 1.19683 D19 -3.03588 -0.00002 0.00000 -0.00060 -0.00060 -3.03648 D20 0.46928 0.00000 0.00000 -0.00004 -0.00004 0.46924 D21 -2.80831 0.00000 0.00000 -0.00008 -0.00008 -2.80839 D22 -3.04712 0.00000 0.00000 -0.00014 -0.00014 -3.04726 D23 -0.04152 -0.00001 0.00000 -0.00018 -0.00018 -0.04170 D24 -0.41285 0.00001 0.00000 0.00011 0.00011 -0.41275 D25 2.72373 0.00000 0.00000 0.00016 0.00016 2.72388 D26 3.09120 0.00001 0.00000 0.00020 0.00020 3.09140 D27 -0.05540 0.00000 0.00000 0.00025 0.00025 -0.05515 D28 -0.07299 -0.00001 0.00000 -0.00010 -0.00010 -0.07309 D29 3.07372 0.00000 0.00000 -0.00015 -0.00015 3.07357 D30 3.05062 -0.00001 0.00000 -0.00001 -0.00001 3.05061 D31 -0.08586 0.00000 0.00000 -0.00006 -0.00006 -0.08592 D32 -0.02715 0.00000 0.00000 0.00006 0.00006 -0.02709 D33 3.11135 0.00000 0.00000 0.00003 0.00003 3.11138 D34 3.13335 0.00000 0.00000 -0.00004 -0.00004 3.13331 D35 -0.01134 0.00000 0.00000 -0.00006 -0.00006 -0.01140 D36 -0.00736 0.00000 0.00000 -0.00005 -0.00005 -0.00740 D37 -3.13567 0.00000 0.00000 -0.00004 -0.00004 -3.13571 D38 3.12881 0.00000 0.00000 0.00001 0.00001 3.12882 D39 0.00050 0.00000 0.00000 0.00001 0.00001 0.00051 D40 1.85609 -0.00005 0.00000 -0.00022 -0.00022 1.85587 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001001 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-4.221650D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9438 -DE/DX = 0.0 ! ! R7 R(3,4) 1.388 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4778 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0917 -DE/DX = 0.0 ! ! R10 R(4,6) 1.092 -DE/DX = 0.0 ! ! R11 R(7,8) 1.488 -DE/DX = 0.0 ! ! R12 R(7,14) 1.3399 -DE/DX = 0.0 ! ! R13 R(8,11) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0793 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0584 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1524 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1641 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.6179 -DE/DX = 0.0 ! ! A5 A(1,2,10) 121.2113 -DE/DX = 0.0 ! ! A6 A(1,2,17) 97.4162 -DE/DX = 0.0 ! ! A7 A(7,2,10) 117.2087 -DE/DX = 0.0 ! ! A8 A(7,2,17) 90.9054 -DE/DX = 0.0 ! ! A9 A(10,2,17) 95.5179 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.2287 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.9034 -DE/DX = 0.0 ! ! A12 A(8,3,9) 116.4877 -DE/DX = 0.0 ! ! A13 A(1,4,3) 119.8055 -DE/DX = 0.0 ! ! A14 A(1,4,6) 119.3358 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.4035 -DE/DX = 0.0 ! ! A16 A(2,7,8) 115.2982 -DE/DX = 0.0 ! ! A17 A(2,7,14) 120.6526 -DE/DX = 0.0 ! ! A18 A(8,7,14) 124.0412 -DE/DX = 0.0 ! ! A19 A(3,8,7) 115.2068 -DE/DX = 0.0 ! ! A20 A(3,8,11) 121.4609 -DE/DX = 0.0 ! ! A21 A(7,8,11) 123.3316 -DE/DX = 0.0 ! ! A22 A(8,11,12) 123.4103 -DE/DX = 0.0 ! ! A23 A(8,11,13) 123.6744 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.9114 -DE/DX = 0.0 ! ! A25 A(7,14,15) 123.4456 -DE/DX = 0.0 ! ! A26 A(7,14,16) 123.517 -DE/DX = 0.0 ! ! A27 A(15,14,16) 113.0373 -DE/DX = 0.0 ! ! A28 A(2,17,18) 119.2194 -DE/DX = 0.0 ! ! A29 A(17,18,19) 128.6232 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -29.3307 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 167.0505 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.9668 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 159.7198 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -3.899 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -104.9827 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.2336 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -172.058 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 171.2759 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -1.0157 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 30.633 -DE/DX = 0.0 ! ! D12 D(1,2,7,14) -148.3745 -DE/DX = 0.0 ! ! D13 D(10,2,7,8) -165.1038 -DE/DX = 0.0 ! ! D14 D(10,2,7,14) 15.8886 -DE/DX = 0.0 ! ! D15 D(17,2,7,8) -68.4275 -DE/DX = 0.0 ! ! D16 D(17,2,7,14) 112.5649 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) -51.4243 -DE/DX = 0.0 ! ! D18 D(7,2,17,18) 68.6089 -DE/DX = 0.0 ! ! D19 D(10,2,17,18) -173.943 -DE/DX = 0.0 ! ! D20 D(8,3,4,1) 26.8877 -DE/DX = 0.0 ! ! D21 D(8,3,4,6) -160.9042 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -174.5873 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) -2.3792 -DE/DX = 0.0 ! ! D24 D(4,3,8,7) -23.6548 -DE/DX = 0.0 ! ! D25 D(4,3,8,11) 156.0581 -DE/DX = 0.0 ! ! D26 D(9,3,8,7) 177.1126 -DE/DX = 0.0 ! ! D27 D(9,3,8,11) -3.1744 -DE/DX = 0.0 ! ! D28 D(2,7,8,3) -4.182 -DE/DX = 0.0 ! ! D29 D(2,7,8,11) 176.1111 -DE/DX = 0.0 ! ! D30 D(14,7,8,3) 174.7877 -DE/DX = 0.0 ! ! D31 D(14,7,8,11) -4.9193 -DE/DX = 0.0 ! ! D32 D(2,7,14,15) -1.5554 -DE/DX = 0.0 ! ! D33 D(2,7,14,16) 178.2672 -DE/DX = 0.0 ! ! D34 D(8,7,14,15) 179.5275 -DE/DX = 0.0 ! ! D35 D(8,7,14,16) -0.6499 -DE/DX = 0.0 ! ! D36 D(3,8,11,12) -0.4216 -DE/DX = 0.0 ! ! D37 D(3,8,11,13) -179.6604 -DE/DX = 0.0 ! ! D38 D(7,8,11,12) 179.2676 -DE/DX = 0.0 ! ! D39 D(7,8,11,13) 0.0287 -DE/DX = 0.0 ! ! D40 D(2,17,18,19) 106.346 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C8H8O2S1|PS4615|07-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.0939324712,-1.6232526202,1.1599463995|C,-0 .6884833994,-1.5493147066,0.0152438814|C,0.1973386281,0.7971256597,1.1 557205172|C,0.5449898959,-0.4151766569,1.7353554382|H,0.4741925936,-2. 5741087056,1.5197302409|H,1.2657292931,-0.4493297627,2.5549636691|C,-1 .5557147584,-0.3601853694,-0.2075340185|C,-1.0462604213,0.9147711926,0 .3660454128|H,0.6163904882,1.7267977417,1.5455057285|H,-0.8909281523,- 2.4350501878,-0.5897068249|C,-1.6587300073,2.0960565782,0.1963796245|H ,-1.2965709266,3.0196987073,0.6213284441|H,-2.5700041642,2.2220680474, -0.3680596857|C,-2.717137973,-0.4753944855,-0.8656131269|H,-3.07454709 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Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 15:41:14 2018.