Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6432. 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 21-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\jmol-ts-end o-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 2.77843 0.14929 -0.76708 C 1.93553 1.17378 -0.49845 C 0.76259 0.99852 0.35247 C 0.48976 -0.33527 0.88076 C 1.42814 -1.40184 0.54145 C 2.51577 -1.17071 -0.23123 H -0.0586 2.94939 -0.02997 H 3.66132 0.27957 -1.38906 H 2.10939 2.17196 -0.90133 C -0.12957 2.02175 0.52493 C -0.6783 -0.62087 1.54618 H 1.21547 -2.39376 0.93908 H 3.21995 -1.96586 -0.47662 H -1.24502 0.12906 2.08554 S -2.06543 -0.27967 -0.28941 O -1.81694 -1.38197 -1.15909 O -1.76722 1.13224 -0.44884 H -0.88671 2.04177 1.30119 H -0.90977 -1.62744 1.87099 Add virtual bond connecting atoms O17 and C10 Dist= 3.97D+00. Add virtual bond connecting atoms O17 and H18 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4596 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.1027 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4259 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(17,18) 2.1599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2218 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8865 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8903 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6827 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.35 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9644 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0795 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5029 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0332 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5739 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5853 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4499 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6002 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0391 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3607 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.815 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6624 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.522 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.2102 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 97.6479 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 123.9964 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 100.1401 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.3639 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.7941 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 121.3429 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 112.4714 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4687 calculate D2E/DX2 analytically ! ! A28 A(10,17,15) 121.3665 calculate D2E/DX2 analytically ! ! A29 A(15,17,18) 113.8458 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.3373 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3043 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.1024 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2561 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0928 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7959 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4848 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2183 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9631 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.9199 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.6517 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.6948 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1821 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.669 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.0999 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2488 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 6.2685 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 113.3985 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -165.706 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.4782 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -59.3483 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 21.5472 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1656 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.9188 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.1018 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -6.9826 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -27.0139 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 175.3496 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 160.3379 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 2.7014 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.842 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.4665 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.246 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4455 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) 39.9569 calculate D2E/DX2 analytically ! ! D36 D(7,10,17,15) 164.7323 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,10) -102.0791 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,18) -134.3361 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 2.778426 0.149294 -0.767076 2 6 0 1.935534 1.173776 -0.498450 3 6 0 0.762592 0.998520 0.352469 4 6 0 0.489755 -0.335266 0.880762 5 6 0 1.428142 -1.401843 0.541453 6 6 0 2.515770 -1.170711 -0.231230 7 1 0 -0.058597 2.949392 -0.029973 8 1 0 3.661324 0.279569 -1.389061 9 1 0 2.109387 2.171963 -0.901325 10 6 0 -0.129570 2.021745 0.524933 11 6 0 -0.678303 -0.620868 1.546178 12 1 0 1.215474 -2.393756 0.939081 13 1 0 3.219952 -1.965857 -0.476621 14 1 0 -1.245017 0.129058 2.085538 15 16 0 -2.065426 -0.279674 -0.289414 16 8 0 -1.816941 -1.381968 -1.159088 17 8 0 -1.767221 1.132243 -0.448841 18 1 0 -0.886705 2.041768 1.301194 19 1 0 -0.909772 -1.627435 1.870988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353584 0.000000 3 C 2.457265 1.459647 0.000000 4 C 2.861500 2.503939 1.460315 0.000000 5 C 2.437528 2.823590 2.498082 1.460578 0.000000 6 C 1.448631 2.429959 2.849544 2.457485 1.354029 7 H 4.053711 2.710875 2.150933 3.452406 4.633591 8 H 1.087817 2.138024 3.457234 3.948287 3.397224 9 H 2.134672 1.090372 2.182390 3.476383 3.913795 10 C 3.692127 2.455813 1.368461 2.462860 3.761342 11 C 4.230044 3.772717 2.474578 1.374302 2.460997 12 H 3.438153 3.913089 3.472283 2.183449 1.089600 13 H 2.180177 3.392271 3.938723 3.457642 2.136626 14 H 4.932130 4.228987 2.791055 2.162525 3.445814 15 S 4.886213 4.261912 3.169145 2.810934 3.762263 16 O 4.859613 4.587956 3.821717 3.252295 3.663714 17 O 4.661584 3.703320 2.657054 3.002560 4.196739 18 H 4.614367 3.457913 2.169937 2.778794 4.218315 19 H 4.870211 4.642929 3.463862 2.146840 2.698962 6 7 8 9 10 6 C 0.000000 7 H 4.862419 0.000000 8 H 2.180866 4.776284 0.000000 9 H 3.433314 2.462479 2.495506 0.000000 10 C 4.214425 1.083276 4.590145 2.658892 0.000000 11 C 3.696432 3.951588 5.315899 4.643425 2.885733 12 H 2.134534 5.577773 4.306866 5.003195 4.634362 13 H 1.090113 5.925205 2.463594 4.305262 5.303148 14 H 4.604382 3.719847 6.013957 4.934251 2.694805 15 S 4.667407 3.810714 5.858126 4.879961 3.115643 16 O 4.435982 4.809091 5.729309 5.302162 4.155528 17 O 4.867747 2.529205 5.574959 4.039041 2.102701 18 H 4.923940 1.811505 5.570223 3.720834 1.084544 19 H 4.045028 5.028469 5.929545 5.588959 3.967001 11 12 13 14 15 11 C 0.000000 12 H 2.664224 0.000000 13 H 4.593158 2.491032 0.000000 14 H 1.083726 3.705802 5.557812 0.000000 15 S 2.325924 4.091802 5.550989 2.545688 0.000000 16 O 3.032200 3.823816 5.116344 3.624623 1.425879 17 O 2.870408 4.822392 5.871192 2.775275 1.451845 18 H 2.681992 4.921804 6.007189 2.098105 3.050985 19 H 1.082708 2.443843 4.762396 1.801024 2.796307 16 17 18 19 16 O 0.000000 17 O 2.613079 0.000000 18 H 4.317441 2.159900 0.000000 19 H 3.172471 3.705759 3.713253 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778426 0.149294 -0.767076 2 6 0 1.935534 1.173776 -0.498450 3 6 0 0.762592 0.998520 0.352469 4 6 0 0.489755 -0.335266 0.880762 5 6 0 1.428142 -1.401843 0.541453 6 6 0 2.515770 -1.170711 -0.231230 7 1 0 -0.058598 2.949392 -0.029973 8 1 0 3.661324 0.279570 -1.389061 9 1 0 2.109387 2.171963 -0.901325 10 6 0 -0.129570 2.021745 0.524933 11 6 0 -0.678303 -0.620868 1.546178 12 1 0 1.215474 -2.393756 0.939081 13 1 0 3.219952 -1.965856 -0.476621 14 1 0 -1.245017 0.129058 2.085538 15 16 0 -2.065426 -0.279674 -0.289414 16 8 0 -1.816941 -1.381968 -1.159088 17 8 0 -1.767221 1.132243 -0.448841 18 1 0 -0.886705 2.041768 1.301194 19 1 0 -0.909772 -1.627435 1.870988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574910 0.8107684 0.6889173 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.250463956148 0.282125696340 -1.449563541635 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.657628576192 2.218115824383 -0.941933969463 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.441089484657 1.886929591559 0.666069901806 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.925502718853 -0.633560758960 1.664398989727 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.698797509854 -2.649098876841 1.023197905303 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 4.754116487525 -2.212322334960 -0.436961352233 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.110733476806 5.573543119056 -0.056640739907 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.918899336140 0.528310061621 -2.624944850398 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.986162801952 4.104415941547 -1.703257385249 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.244852701450 3.820544317485 0.991979629588 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.281806913590 -1.173270710020 2.921852994167 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.296913562162 -4.523542865143 1.774605928071 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.084827879399 -3.714930276674 -0.900683137708 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.352741418404 0.243883861635 3.941095681200 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.903089609569 -0.528507952671 -0.546913177549 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.433520645231 -2.611541648041 -2.190358862440 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.339564297183 2.139628598765 -0.848186545736 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.675630503724 3.858382052306 2.458900327228 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.719219597438 -3.075406751320 3.535654939390 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0642855025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824935138E-02 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 0.9998 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=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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 -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37826 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 1 1 C 1S 0.01505 0.27692 -0.16405 0.36623 0.17679 2 1PX -0.00851 -0.09259 0.04630 -0.03899 -0.04931 3 1PY -0.00031 -0.00296 0.00636 -0.04772 0.13497 4 1PZ 0.00494 0.06169 -0.03271 0.03948 -0.00470 5 2 C 1S 0.02354 0.30724 -0.15149 0.14484 0.38242 6 1PX -0.01037 -0.03226 -0.00480 0.13183 -0.03102 7 1PY -0.00767 -0.09033 0.05329 -0.10973 0.01347 8 1PZ 0.00674 0.04647 -0.01384 -0.05440 0.01745 9 3 C 1S 0.06818 0.38383 -0.10970 -0.27894 0.29202 10 1PX -0.02353 0.01062 -0.04872 0.16612 0.03748 11 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19156 12 1PZ 0.00482 -0.00586 0.01389 -0.08310 -0.08856 13 4 C 1S 0.09724 0.38045 -0.12678 -0.27194 -0.31001 14 1PX -0.03425 0.03685 -0.04715 0.15042 0.04021 15 1PY 0.00677 0.03572 0.01151 -0.08261 0.18562 16 1PZ -0.00917 -0.04393 0.02570 -0.06010 -0.06057 17 5 C 1S 0.03678 0.30297 -0.16234 0.15004 -0.36707 18 1PX -0.01454 0.00722 -0.01903 0.15420 0.04005 19 1PY 0.01570 0.10459 -0.04557 -0.00648 -0.01963 20 1PZ 0.00064 -0.03301 0.02464 -0.09604 -0.01962 21 6 C 1S 0.01745 0.28017 -0.16938 0.37493 -0.15793 22 1PX -0.00948 -0.07615 0.03873 -0.01538 0.08768 23 1PY 0.00541 0.07246 -0.03901 0.06647 0.07891 24 1PZ 0.00376 0.03008 -0.01486 -0.00704 -0.07870 25 7 H 1S 0.01079 0.06885 -0.00173 -0.11762 0.14623 26 8 H 1S 0.00299 0.07872 -0.04976 0.13846 0.07089 27 9 H 1S 0.00664 0.09597 -0.04541 0.03479 0.17745 28 10 C 1S 0.04407 0.20570 -0.00360 -0.33852 0.31394 29 1PX -0.00053 0.05322 -0.03964 -0.04412 0.08907 30 1PY -0.02948 -0.08543 0.00444 0.08566 -0.03166 31 1PZ -0.00118 -0.00997 0.00107 -0.01454 -0.04009 32 11 C 1S 0.09884 0.18261 -0.02666 -0.30863 -0.30690 33 1PX -0.00115 0.08344 -0.03499 -0.07195 -0.09605 34 1PY 0.01571 0.03647 0.01516 -0.05436 0.02750 35 1PZ -0.04585 -0.04852 0.01270 0.04138 0.04128 36 12 H 1S 0.01326 0.09188 -0.05033 0.03755 -0.16769 37 13 H 1S 0.00366 0.08044 -0.05201 0.14334 -0.06409 38 14 H 1S 0.04545 0.07305 0.00803 -0.13944 -0.09546 39 15 S 1S 0.62511 -0.05901 0.05843 0.03923 -0.00587 40 1PX 0.12198 0.02339 0.01398 -0.03445 -0.01738 41 1PY 0.01081 0.16724 0.42117 0.08146 -0.00053 42 1PZ -0.18347 0.09983 0.09841 -0.05421 -0.04741 43 1D 0 -0.02556 -0.00854 -0.03374 -0.01125 -0.00118 44 1D+1 -0.01121 0.00766 0.00703 -0.00484 -0.00459 45 1D-1 0.04964 -0.02977 -0.05368 -0.00610 0.00755 46 1D+2 -0.08188 0.00794 -0.02463 -0.01971 -0.00525 47 1D-2 0.00388 0.01390 0.03385 0.00481 0.00161 48 16 O 1S 0.47509 -0.28193 -0.47889 -0.02381 0.05898 49 1PX -0.02957 0.02665 0.03269 -0.00838 -0.00905 50 1PY 0.22478 -0.07527 -0.09051 0.00981 0.01409 51 1PZ 0.14912 -0.05984 -0.10118 -0.01354 -0.00149 52 17 O 1S 0.39511 0.16923 0.59367 0.15450 0.03066 53 1PX -0.02485 0.01493 -0.04287 -0.05877 0.02200 54 1PY -0.23576 -0.03172 -0.17857 -0.06512 0.01468 55 1PZ 0.00743 0.03344 0.04025 -0.03088 0.00264 56 18 H 1S 0.02620 0.08193 0.01765 -0.15046 0.09581 57 19 H 1S 0.03501 0.05693 -0.01691 -0.10550 -0.14019 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S -0.26360 0.30224 0.10910 0.16771 -0.18834 2 1PX 0.03383 0.11958 0.06548 0.05360 -0.07105 3 1PY -0.20568 -0.15395 -0.22696 0.06315 -0.09172 4 1PZ 0.03406 -0.03768 0.02127 -0.05287 0.07416 5 2 C 1S -0.30084 -0.17139 -0.28633 -0.07352 0.10647 6 1PX -0.13933 0.14442 -0.05280 0.15103 -0.18574 7 1PY 0.06893 -0.04312 -0.17301 -0.07634 0.08886 8 1PZ 0.07018 -0.08818 0.08592 -0.08114 0.10137 9 3 C 1S 0.10883 -0.19994 0.21733 -0.14601 0.16047 10 1PX -0.13707 -0.17437 -0.10157 -0.08218 0.11977 11 1PY 0.14116 0.14443 -0.25720 -0.06337 0.03449 12 1PZ 0.04173 0.06554 0.14592 0.06736 -0.08920 13 4 C 1S -0.13621 -0.18337 0.20357 0.16180 -0.13088 14 1PX 0.14825 -0.22229 0.01397 0.04676 -0.09437 15 1PY 0.01981 -0.00037 0.30599 -0.09992 0.13129 16 1PZ -0.08515 0.12751 -0.08085 0.02865 0.05401 17 5 C 1S 0.28023 -0.19862 -0.29885 0.04892 -0.12706 18 1PX 0.16267 0.12117 0.01987 -0.15538 0.18488 19 1PY -0.05309 -0.07506 0.18802 0.06586 -0.06198 20 1PZ -0.08804 -0.06445 -0.06077 0.09164 -0.09875 21 6 C 1S 0.30192 0.27566 0.10347 -0.14672 0.19185 22 1PX -0.08458 0.16800 0.14111 -0.00149 0.04890 23 1PY -0.14293 0.05066 0.14543 0.10893 -0.12682 24 1PZ 0.09582 -0.12553 -0.13066 -0.02705 0.00519 25 7 H 1S 0.16778 0.13580 -0.17391 0.08560 -0.13452 26 8 H 1S -0.12723 0.19354 0.05820 0.12449 -0.15392 27 9 H 1S -0.12569 -0.06554 -0.24986 -0.04257 0.05752 28 10 C 1S 0.36731 0.27443 -0.15001 0.12069 -0.20913 29 1PX 0.01724 -0.09135 0.02575 -0.14436 0.10423 30 1PY -0.00270 0.05760 -0.17513 0.07425 -0.11821 31 1PZ -0.00294 0.05003 0.04925 0.02346 -0.07165 32 11 C 1S -0.33199 0.31794 -0.16510 -0.09027 0.23977 33 1PX -0.02961 -0.09548 0.07808 0.16669 -0.10617 34 1PY 0.00326 0.02336 0.14303 -0.01672 0.00497 35 1PZ 0.01045 0.05888 -0.08025 -0.02334 0.13809 36 12 H 1S 0.11608 -0.07447 -0.25269 0.02453 -0.06670 37 13 H 1S 0.15054 0.18168 0.05574 -0.11079 0.16356 38 14 H 1S -0.13515 0.20958 -0.07439 -0.10494 0.18002 39 15 S 1S -0.04025 0.03296 -0.00687 -0.41637 -0.31011 40 1PX -0.01673 0.03054 0.00519 0.01563 0.02093 41 1PY 0.00275 -0.03436 0.01494 -0.00276 -0.00061 42 1PZ -0.05380 0.07897 -0.02595 -0.08778 -0.00340 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00103 -0.00489 0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 46 1D+2 -0.00409 0.01051 0.00028 -0.00765 -0.00642 47 1D-2 0.00227 -0.00062 0.00224 0.00005 -0.00124 48 16 O 1S 0.06570 -0.01844 -0.00137 0.40033 0.31361 49 1PX -0.00669 0.00849 0.00029 0.03161 0.03585 50 1PY 0.00565 -0.00715 0.00762 -0.14188 -0.15209 51 1PZ -0.01139 0.02218 -0.01045 -0.13653 -0.11190 52 17 O 1S 0.05733 -0.05196 -0.03162 0.41806 0.29721 53 1PX 0.03524 0.04910 -0.00433 0.07435 0.01832 54 1PY 0.03719 0.03397 -0.03252 0.25311 0.15716 55 1PZ 0.00898 0.05787 -0.01114 -0.02182 -0.04154 56 18 H 1S 0.15466 0.19282 -0.06939 0.12470 -0.16433 57 19 H 1S -0.14840 0.15594 -0.17931 -0.06042 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.03861 -0.03062 -0.19098 0.01706 -0.01864 2 1PX 0.30358 -0.01613 -0.14041 -0.04006 0.10129 3 1PY -0.00757 0.30611 -0.03167 -0.03907 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0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62939 52 17 O 1S 0.00000 1.88458 53 1PX 0.00000 0.00000 1.62489 54 1PY 0.00000 0.00000 0.00000 1.42177 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.71420 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84888 57 19 H 1S 0.00000 0.82641 Gross orbital populations: 1 1 1 C 1S 1.10590 2 1PX 1.06236 3 1PY 0.98571 4 1PZ 1.05511 5 2 C 1S 1.10926 6 1PX 0.96206 7 1PY 1.04598 8 1PZ 0.96194 9 3 C 1S 1.08719 10 1PX 1.00772 11 1PY 0.98694 12 1PZ 1.06013 13 4 C 1S 1.09041 14 1PX 0.90026 15 1PY 0.93293 16 1PZ 0.88481 17 5 C 1S 1.11259 18 1PX 1.01257 19 1PY 1.06606 20 1PZ 1.05183 21 6 C 1S 1.10847 22 1PX 0.99536 23 1PY 1.00995 24 1PZ 0.94450 25 7 H 1S 0.85258 26 8 H 1S 0.84640 27 9 H 1S 0.85649 28 10 C 1S 1.13725 29 1PX 0.94297 30 1PY 1.02692 31 1PZ 0.99427 32 11 C 1S 1.12811 33 1PX 1.09156 34 1PY 1.17042 35 1PZ 1.13958 36 12 H 1S 0.83822 37 13 H 1S 0.85746 38 14 H 1S 0.82668 39 15 S 1S 1.87478 40 1PX 0.83044 41 1PY 0.77144 42 1PZ 0.85477 43 1D 0 0.07086 44 1D+1 0.01595 45 1D-1 0.12722 46 1D+2 0.18487 47 1D-2 0.07813 48 16 O 1S 1.87481 49 1PX 1.64452 50 1PY 1.47317 51 1PZ 1.62939 52 17 O 1S 1.88458 53 1PX 1.62489 54 1PY 1.42177 55 1PZ 1.71420 56 18 H 1S 0.84888 57 19 H 1S 0.82641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209081 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079246 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141986 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808409 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243040 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058278 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852575 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846396 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856486 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101399 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529667 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838218 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857456 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826677 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808462 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621892 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645446 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848878 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826410 Mulliken charges: 1 1 C -0.209081 2 C -0.079246 3 C -0.141986 4 C 0.191591 5 C -0.243040 6 C -0.058278 7 H 0.147425 8 H 0.153604 9 H 0.143514 10 C -0.101399 11 C -0.529667 12 H 0.161782 13 H 0.142544 14 H 0.173323 15 S 1.191538 16 O -0.621892 17 O -0.645446 18 H 0.151122 19 H 0.173590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055477 2 C 0.064268 3 C -0.141986 4 C 0.191591 5 C -0.081258 6 C 0.084266 10 C 0.197148 11 C -0.182754 15 S 1.191538 16 O -0.621892 17 O -0.645446 APT charges: 1 1 C -0.209081 2 C -0.079246 3 C -0.141986 4 C 0.191591 5 C -0.243040 6 C -0.058278 7 H 0.147425 8 H 0.153604 9 H 0.143514 10 C -0.101399 11 C -0.529667 12 H 0.161782 13 H 0.142544 14 H 0.173323 15 S 1.191538 16 O -0.621892 17 O -0.645446 18 H 0.151122 19 H 0.173590 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055477 2 C 0.064268 3 C -0.141986 4 C 0.191591 5 C -0.081258 6 C 0.084266 10 C 0.197148 11 C -0.182754 15 S 1.191538 16 O -0.621892 17 O -0.645446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4330 Y= 1.3983 Z= 2.4958 Tot= 2.8934 N-N= 3.410642855025D+02 E-N=-6.107088103284D+02 KE=-3.438854586830D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166867 -0.910241 2 O -1.097431 -1.073335 3 O -1.081534 -0.901474 4 O -1.015893 -1.014803 5 O -0.989758 -1.004417 6 O -0.902930 -0.910537 7 O -0.846322 -0.860954 8 O -0.773030 -0.778208 9 O -0.746402 -0.663238 10 O -0.713352 -0.678532 11 O -0.633001 -0.623531 12 O -0.610600 -0.581175 13 O -0.591268 -0.608792 14 O -0.564100 -0.457050 15 O -0.542232 -0.411855 16 O -0.534579 -0.438531 17 O -0.527141 -0.524053 18 O -0.517154 -0.439466 19 O -0.510292 -0.510860 20 O -0.496219 -0.483936 21 O -0.478655 -0.444139 22 O -0.454125 -0.442658 23 O -0.439610 -0.332773 24 O -0.433487 -0.429667 25 O -0.424432 -0.287671 26 O -0.399851 -0.381522 27 O -0.378264 -0.372096 28 O -0.341872 -0.293117 29 O -0.310613 -0.335643 30 V -0.035462 -0.293174 31 V -0.008142 -0.172472 32 V 0.022672 -0.138757 33 V 0.031838 -0.272291 34 V 0.045126 -0.197317 35 V 0.093213 -0.224238 36 V 0.104187 -0.046717 37 V 0.140930 -0.216697 38 V 0.143116 -0.210919 39 V 0.158667 -0.229716 40 V 0.169289 -0.198196 41 V 0.181689 -0.213890 42 V 0.187311 -0.207648 43 V 0.193705 -0.211953 44 V 0.206815 -0.223411 45 V 0.208167 -0.236803 46 V 0.212829 -0.253362 47 V 0.214350 -0.248290 48 V 0.214704 -0.242271 49 V 0.223196 -0.221075 50 V 0.224981 -0.220822 51 V 0.226762 -0.233535 52 V 0.233135 -0.242240 53 V 0.284558 -0.064576 54 V 0.293996 -0.120917 55 V 0.300037 -0.096028 56 V 0.305187 -0.103162 57 V 0.335965 -0.038826 Total kinetic energy from orbitals=-3.438854586830D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.483 -5.272 124.264 -19.021 1.586 50.924 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 0.000000489 -0.000003240 0.000000284 2 6 -0.000002713 0.000001346 0.000003627 3 6 0.000012597 -0.000004596 0.000002505 4 6 -0.000003470 0.000000435 -0.000002892 5 6 -0.000001049 -0.000000300 -0.000000070 6 6 0.000001136 0.000002094 -0.000000421 7 1 0.000011280 0.000004735 0.000004119 8 1 0.000000066 0.000000153 0.000000224 9 1 -0.000000022 -0.000000146 -0.000000227 10 6 -0.000034245 -0.000006816 -0.000019260 11 6 -0.000002821 0.000005038 -0.000006475 12 1 -0.000000537 -0.000000160 -0.000000793 13 1 -0.000000241 0.000000032 -0.000000031 14 1 -0.000000738 -0.000002310 -0.000003187 15 16 0.000008203 -0.000013614 0.000011719 16 8 0.000000935 0.000001581 0.000002985 17 8 0.000007391 0.000013621 0.000007001 18 1 0.000004825 -0.000000709 0.000003701 19 1 -0.000001086 0.000002855 -0.000002809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034245 RMS 0.000007061 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037780 RMS 0.000009479 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03921 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01750 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07428 0.08135 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19687 0.24026 0.26149 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28418 Eigenvalues --- 0.31180 0.40348 0.41841 0.44150 0.46896 Eigenvalues --- 0.49349 0.60782 0.64171 0.67695 0.70871 Eigenvalues --- 0.89963 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D19 D29 1 -0.70883 -0.30533 0.29615 0.25691 -0.23908 R20 R19 A27 R9 D30 1 -0.17507 0.14856 -0.13246 0.12601 0.11692 RFO step: Lambda0=2.230723390D-08 Lambda=-2.65627911D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022412 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75833 0.00000 0.00000 0.00002 0.00002 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75959 -0.00001 0.00000 0.00004 0.00004 2.75963 R7 2.58602 0.00000 0.00000 -0.00004 -0.00004 2.58598 R8 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R9 2.59705 0.00000 0.00000 -0.00004 -0.00004 2.59701 R10 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R14 3.97353 -0.00002 0.00000 0.00060 0.00060 3.97413 R15 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R16 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R17 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R18 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 R19 2.74359 0.00001 0.00000 -0.00004 -0.00004 2.74355 R20 4.08162 0.00000 0.00000 -0.00009 -0.00009 4.08153 A1 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05757 A4 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 -0.00001 -0.00001 2.04141 A7 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06087 A8 2.10317 0.00002 0.00000 0.00000 0.00000 2.10318 A9 2.11243 -0.00002 0.00000 0.00001 0.00001 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12206 -0.00001 0.00000 0.00001 0.00001 2.12208 A12 2.10225 0.00001 0.00000 0.00000 0.00000 2.10224 A13 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A15 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.13297 0.00000 0.00000 -0.00005 -0.00005 2.13293 A20 1.70428 -0.00004 0.00000 0.00000 0.00000 1.70428 A21 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A22 1.74777 0.00004 0.00000 0.00041 0.00041 1.74819 A23 1.97857 0.00000 0.00000 0.00002 0.00002 1.97860 A24 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A25 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A26 1.96300 0.00000 0.00000 0.00001 0.00001 1.96300 A27 2.27711 0.00000 0.00000 0.00004 0.00004 2.27715 A28 2.11825 -0.00003 0.00000 -0.00007 -0.00007 2.11817 A29 1.98698 -0.00002 0.00000 -0.00001 -0.00001 1.98698 D1 0.02334 0.00000 0.00000 0.00002 0.00002 0.02336 D2 -3.12945 0.00000 0.00000 0.00003 0.00003 -3.12942 D3 -3.12593 0.00000 0.00000 0.00001 0.00001 -3.12592 D4 0.00447 0.00000 0.00000 0.00002 0.00002 0.00449 D5 0.00162 0.00000 0.00000 -0.00007 -0.00007 0.00155 D6 3.13803 0.00000 0.00000 -0.00008 -0.00008 3.13795 D7 -3.13260 0.00000 0.00000 -0.00006 -0.00006 -3.13267 D8 0.00381 0.00000 0.00000 -0.00008 -0.00008 0.00373 D9 -0.03426 0.00000 0.00000 0.00013 0.00013 -0.03413 D10 -3.05293 0.00000 0.00000 0.00009 0.00009 -3.05284 D11 3.11806 0.00000 0.00000 0.00012 0.00012 3.11818 D12 0.09939 0.00000 0.00000 0.00007 0.00007 0.09946 D13 0.02063 0.00000 0.00000 -0.00022 -0.00022 0.02041 D14 -2.99619 0.00001 0.00000 -0.00030 -0.00030 -2.99649 D15 3.03862 0.00000 0.00000 -0.00017 -0.00017 3.03844 D16 0.02179 0.00000 0.00000 -0.00026 -0.00026 0.02154 D17 0.10941 0.00000 0.00000 -0.00024 -0.00024 0.10917 D18 1.97918 0.00002 0.00000 0.00025 0.00025 1.97943 D19 -2.89212 0.00001 0.00000 -0.00012 -0.00012 -2.89224 D20 -2.90559 0.00001 0.00000 -0.00029 -0.00029 -2.90588 D21 -1.03582 0.00003 0.00000 0.00021 0.00021 -1.03562 D22 0.37607 0.00001 0.00000 -0.00017 -0.00017 0.37590 D23 0.00289 0.00000 0.00000 0.00017 0.00017 0.00306 D24 -3.14018 0.00000 0.00000 0.00018 0.00018 -3.14000 D25 3.02120 -0.00001 0.00000 0.00025 0.00025 3.02145 D26 -0.12187 -0.00001 0.00000 0.00026 0.00026 -0.12161 D27 -0.47148 0.00000 0.00000 0.00028 0.00028 -0.47120 D28 3.06043 -0.00001 0.00000 0.00009 0.00009 3.06052 D29 2.79843 0.00001 0.00000 0.00020 0.00020 2.79862 D30 0.04715 0.00000 0.00000 0.00001 0.00001 0.04716 D31 -0.01470 0.00000 0.00000 -0.00002 -0.00002 -0.01472 D32 3.13228 0.00000 0.00000 -0.00001 -0.00001 3.13227 D33 3.12843 0.00000 0.00000 -0.00003 -0.00003 3.12840 D34 -0.00778 0.00000 0.00000 -0.00002 -0.00002 -0.00780 D35 0.69738 0.00000 0.00000 -0.00010 -0.00010 0.69728 D36 2.87512 0.00000 0.00000 -0.00003 -0.00003 2.87509 D37 -1.78162 0.00000 0.00000 0.00007 0.00007 -1.78155 D38 -2.34461 0.00000 0.00000 0.00009 0.00009 -2.34451 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000672 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-2.127772D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(10,17) 2.1027 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0827 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,18) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2218 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8903 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6827 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.35 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9644 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0795 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5029 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0332 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5739 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5853 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4499 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6002 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0391 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3607 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.815 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6624 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.522 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.2102 -DE/DX = 0.0 ! ! A20 A(3,10,17) 97.6479 -DE/DX = 0.0 ! ! A21 A(3,10,18) 123.9964 -DE/DX = 0.0 ! ! A22 A(7,10,17) 100.1401 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.3639 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.7941 -DE/DX = 0.0 ! ! A25 A(4,11,19) 121.3429 -DE/DX = 0.0 ! ! A26 A(14,11,19) 112.4714 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4687 -DE/DX = 0.0 ! ! A28 A(10,17,15) 121.3665 -DE/DX = 0.0 ! ! A29 A(15,17,18) 113.8458 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.3373 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.3043 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.1024 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2561 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0928 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7959 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4848 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2183 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9631 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.9199 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6517 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.6948 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1821 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.669 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.0999 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2488 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 6.2685 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 113.3985 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -165.706 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.4782 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -59.3483 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 21.5472 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1656 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9188 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.1018 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.9826 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -27.0139 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 175.3496 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 160.3379 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 2.7014 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.842 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.4665 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.246 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.4455 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) 39.9569 -DE/DX = 0.0 ! ! D36 D(7,10,17,15) 164.7323 -DE/DX = 0.0 ! ! D37 D(16,15,17,10) -102.0791 -DE/DX = 0.0 ! ! D38 D(16,15,17,18) -134.3361 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778426 0.149294 -0.767076 2 6 0 1.935534 1.173776 -0.498450 3 6 0 0.762592 0.998520 0.352469 4 6 0 0.489755 -0.335266 0.880762 5 6 0 1.428142 -1.401843 0.541453 6 6 0 2.515770 -1.170711 -0.231230 7 1 0 -0.058597 2.949392 -0.029973 8 1 0 3.661324 0.279569 -1.389061 9 1 0 2.109387 2.171963 -0.901325 10 6 0 -0.129570 2.021745 0.524933 11 6 0 -0.678303 -0.620868 1.546178 12 1 0 1.215474 -2.393756 0.939081 13 1 0 3.219952 -1.965857 -0.476621 14 1 0 -1.245017 0.129058 2.085538 15 16 0 -2.065426 -0.279674 -0.289414 16 8 0 -1.816941 -1.381968 -1.159088 17 8 0 -1.767221 1.132243 -0.448841 18 1 0 -0.886705 2.041768 1.301194 19 1 0 -0.909772 -1.627435 1.870988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353584 0.000000 3 C 2.457265 1.459647 0.000000 4 C 2.861500 2.503939 1.460315 0.000000 5 C 2.437528 2.823590 2.498082 1.460578 0.000000 6 C 1.448631 2.429959 2.849544 2.457485 1.354029 7 H 4.053711 2.710875 2.150933 3.452406 4.633591 8 H 1.087817 2.138024 3.457234 3.948287 3.397224 9 H 2.134672 1.090372 2.182390 3.476383 3.913795 10 C 3.692127 2.455813 1.368461 2.462860 3.761342 11 C 4.230044 3.772717 2.474578 1.374302 2.460997 12 H 3.438153 3.913089 3.472283 2.183449 1.089600 13 H 2.180177 3.392271 3.938723 3.457642 2.136626 14 H 4.932130 4.228987 2.791055 2.162525 3.445814 15 S 4.886213 4.261912 3.169145 2.810934 3.762263 16 O 4.859613 4.587956 3.821717 3.252295 3.663714 17 O 4.661584 3.703320 2.657054 3.002560 4.196739 18 H 4.614367 3.457913 2.169937 2.778794 4.218315 19 H 4.870211 4.642929 3.463862 2.146840 2.698962 6 7 8 9 10 6 C 0.000000 7 H 4.862419 0.000000 8 H 2.180866 4.776284 0.000000 9 H 3.433314 2.462479 2.495506 0.000000 10 C 4.214425 1.083276 4.590145 2.658892 0.000000 11 C 3.696432 3.951588 5.315899 4.643425 2.885733 12 H 2.134534 5.577773 4.306866 5.003195 4.634362 13 H 1.090113 5.925205 2.463594 4.305262 5.303148 14 H 4.604382 3.719847 6.013957 4.934251 2.694805 15 S 4.667407 3.810714 5.858126 4.879961 3.115643 16 O 4.435982 4.809091 5.729309 5.302162 4.155528 17 O 4.867747 2.529205 5.574959 4.039041 2.102701 18 H 4.923940 1.811505 5.570223 3.720834 1.084544 19 H 4.045028 5.028469 5.929545 5.588959 3.967001 11 12 13 14 15 11 C 0.000000 12 H 2.664224 0.000000 13 H 4.593158 2.491032 0.000000 14 H 1.083726 3.705802 5.557812 0.000000 15 S 2.325924 4.091802 5.550989 2.545688 0.000000 16 O 3.032200 3.823816 5.116344 3.624623 1.425879 17 O 2.870408 4.822392 5.871192 2.775275 1.451845 18 H 2.681992 4.921804 6.007189 2.098105 3.050985 19 H 1.082708 2.443843 4.762396 1.801024 2.796307 16 17 18 19 16 O 0.000000 17 O 2.613079 0.000000 18 H 4.317441 2.159900 0.000000 19 H 3.172471 3.705759 3.713253 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778426 0.149294 -0.767076 2 6 0 1.935534 1.173776 -0.498450 3 6 0 0.762592 0.998520 0.352469 4 6 0 0.489755 -0.335266 0.880762 5 6 0 1.428142 -1.401843 0.541453 6 6 0 2.515770 -1.170711 -0.231230 7 1 0 -0.058598 2.949392 -0.029973 8 1 0 3.661324 0.279570 -1.389061 9 1 0 2.109387 2.171963 -0.901325 10 6 0 -0.129570 2.021745 0.524933 11 6 0 -0.678303 -0.620868 1.546178 12 1 0 1.215474 -2.393756 0.939081 13 1 0 3.219952 -1.965856 -0.476621 14 1 0 -1.245017 0.129058 2.085538 15 16 0 -2.065426 -0.279674 -0.289414 16 8 0 -1.816941 -1.381968 -1.159088 17 8 0 -1.767221 1.132243 -0.448841 18 1 0 -0.886705 2.041768 1.301194 19 1 0 -0.909772 -1.627435 1.870988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574910 0.8107684 0.6889173 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RPM6|ZDO|C8H8O2S1|CD2413|21-Feb-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|C,2.778426,0.149294,-0. 767076|C,1.935534,1.173776,-0.49845|C,0.762592,0.99852,0.352469|C,0.48 9755,-0.335266,0.880762|C,1.428142,-1.401843,0.541453|C,2.51577,-1.170 711,-0.23123|H,-0.058597,2.949392,-0.029973|H,3.661324,0.279569,-1.389 061|H,2.109387,2.171963,-0.901325|C,-0.12957,2.021745,0.524933|C,-0.67 8303,-0.620868,1.546178|H,1.215474,-2.393756,0.939081|H,3.219952,-1.96 5857,-0.476621|H,-1.245017,0.129058,2.085538|S,-2.065426,-0.279674,-0. 289414|O,-1.816941,-1.381968,-1.159088|O,-1.767221,1.132243,-0.448841| H,-0.886705,2.041768,1.301194|H,-0.909772,-1.627435,1.870988||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=9.626e-009|RMSF=7.061e-0 06|Dipole=0.1703584,0.5501319,0.9819128|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H8O2S1)]||@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 12:29:58 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\jmol-ts-endo-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.778426,0.149294,-0.767076 C,0,1.935534,1.173776,-0.49845 C,0,0.762592,0.99852,0.352469 C,0,0.489755,-0.335266,0.880762 C,0,1.428142,-1.401843,0.541453 C,0,2.51577,-1.170711,-0.23123 H,0,-0.058597,2.949392,-0.029973 H,0,3.661324,0.279569,-1.389061 H,0,2.109387,2.171963,-0.901325 C,0,-0.12957,2.021745,0.524933 C,0,-0.678303,-0.620868,1.546178 H,0,1.215474,-2.393756,0.939081 H,0,3.219952,-1.965857,-0.476621 H,0,-1.245017,0.129058,2.085538 S,0,-2.065426,-0.279674,-0.289414 O,0,-1.816941,-1.381968,-1.159088 O,0,-1.767221,1.132243,-0.448841 H,0,-0.886705,2.041768,1.301194 H,0,-0.909772,-1.627435,1.870988 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4596 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.1027 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4259 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(17,18) 2.1599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2218 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8865 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8903 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6827 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.35 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9644 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0795 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5029 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0332 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5739 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5853 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4499 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6002 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0391 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3607 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.815 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6624 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.522 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.2102 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 97.6479 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 123.9964 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 100.1401 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.3639 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.7941 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 121.3429 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 112.4714 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4687 calculate D2E/DX2 analytically ! ! A28 A(10,17,15) 121.3665 calculate D2E/DX2 analytically ! ! A29 A(15,17,18) 113.8458 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.3373 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3043 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.1024 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2561 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0928 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7959 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4848 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2183 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9631 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.9199 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.6517 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.6948 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1821 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.669 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.0999 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2488 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 6.2685 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 113.3985 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -165.706 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.4782 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -59.3483 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 21.5472 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1656 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.9188 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.1018 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -6.9826 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -27.0139 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 175.3496 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 160.3379 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 2.7014 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.842 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.4665 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.246 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4455 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) 39.9569 calculate D2E/DX2 analytically ! ! D36 D(7,10,17,15) 164.7323 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,10) -102.0791 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,18) -134.3361 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 2.778426 0.149294 -0.767076 2 6 0 1.935534 1.173776 -0.498450 3 6 0 0.762592 0.998520 0.352469 4 6 0 0.489755 -0.335266 0.880762 5 6 0 1.428142 -1.401843 0.541453 6 6 0 2.515770 -1.170711 -0.231230 7 1 0 -0.058597 2.949392 -0.029973 8 1 0 3.661324 0.279569 -1.389061 9 1 0 2.109387 2.171963 -0.901325 10 6 0 -0.129570 2.021745 0.524933 11 6 0 -0.678303 -0.620868 1.546178 12 1 0 1.215474 -2.393756 0.939081 13 1 0 3.219952 -1.965857 -0.476621 14 1 0 -1.245017 0.129058 2.085538 15 16 0 -2.065426 -0.279674 -0.289414 16 8 0 -1.816941 -1.381968 -1.159088 17 8 0 -1.767221 1.132243 -0.448841 18 1 0 -0.886705 2.041768 1.301194 19 1 0 -0.909772 -1.627435 1.870988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353584 0.000000 3 C 2.457265 1.459647 0.000000 4 C 2.861500 2.503939 1.460315 0.000000 5 C 2.437528 2.823590 2.498082 1.460578 0.000000 6 C 1.448631 2.429959 2.849544 2.457485 1.354029 7 H 4.053711 2.710875 2.150933 3.452406 4.633591 8 H 1.087817 2.138024 3.457234 3.948287 3.397224 9 H 2.134672 1.090372 2.182390 3.476383 3.913795 10 C 3.692127 2.455813 1.368461 2.462860 3.761342 11 C 4.230044 3.772717 2.474578 1.374302 2.460997 12 H 3.438153 3.913089 3.472283 2.183449 1.089600 13 H 2.180177 3.392271 3.938723 3.457642 2.136626 14 H 4.932130 4.228987 2.791055 2.162525 3.445814 15 S 4.886213 4.261912 3.169145 2.810934 3.762263 16 O 4.859613 4.587956 3.821717 3.252295 3.663714 17 O 4.661584 3.703320 2.657054 3.002560 4.196739 18 H 4.614367 3.457913 2.169937 2.778794 4.218315 19 H 4.870211 4.642929 3.463862 2.146840 2.698962 6 7 8 9 10 6 C 0.000000 7 H 4.862419 0.000000 8 H 2.180866 4.776284 0.000000 9 H 3.433314 2.462479 2.495506 0.000000 10 C 4.214425 1.083276 4.590145 2.658892 0.000000 11 C 3.696432 3.951588 5.315899 4.643425 2.885733 12 H 2.134534 5.577773 4.306866 5.003195 4.634362 13 H 1.090113 5.925205 2.463594 4.305262 5.303148 14 H 4.604382 3.719847 6.013957 4.934251 2.694805 15 S 4.667407 3.810714 5.858126 4.879961 3.115643 16 O 4.435982 4.809091 5.729309 5.302162 4.155528 17 O 4.867747 2.529205 5.574959 4.039041 2.102701 18 H 4.923940 1.811505 5.570223 3.720834 1.084544 19 H 4.045028 5.028469 5.929545 5.588959 3.967001 11 12 13 14 15 11 C 0.000000 12 H 2.664224 0.000000 13 H 4.593158 2.491032 0.000000 14 H 1.083726 3.705802 5.557812 0.000000 15 S 2.325924 4.091802 5.550989 2.545688 0.000000 16 O 3.032200 3.823816 5.116344 3.624623 1.425879 17 O 2.870408 4.822392 5.871192 2.775275 1.451845 18 H 2.681992 4.921804 6.007189 2.098105 3.050985 19 H 1.082708 2.443843 4.762396 1.801024 2.796307 16 17 18 19 16 O 0.000000 17 O 2.613079 0.000000 18 H 4.317441 2.159900 0.000000 19 H 3.172471 3.705759 3.713253 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778426 0.149294 -0.767076 2 6 0 1.935534 1.173776 -0.498450 3 6 0 0.762592 0.998520 0.352469 4 6 0 0.489755 -0.335266 0.880762 5 6 0 1.428142 -1.401843 0.541453 6 6 0 2.515770 -1.170711 -0.231230 7 1 0 -0.058598 2.949392 -0.029973 8 1 0 3.661324 0.279570 -1.389061 9 1 0 2.109387 2.171963 -0.901325 10 6 0 -0.129570 2.021745 0.524933 11 6 0 -0.678303 -0.620868 1.546178 12 1 0 1.215474 -2.393756 0.939081 13 1 0 3.219952 -1.965856 -0.476621 14 1 0 -1.245017 0.129058 2.085538 15 16 0 -2.065426 -0.279674 -0.289414 16 8 0 -1.816941 -1.381968 -1.159088 17 8 0 -1.767221 1.132243 -0.448841 18 1 0 -0.886705 2.041768 1.301194 19 1 0 -0.909772 -1.627435 1.870988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574910 0.8107684 0.6889173 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.250463956148 0.282125696340 -1.449563541635 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.657628576192 2.218115824383 -0.941933969463 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.441089484657 1.886929591559 0.666069901806 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.925502718853 -0.633560758960 1.664398989727 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.698797509854 -2.649098876841 1.023197905303 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 4.754116487525 -2.212322334960 -0.436961352233 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.110733476806 5.573543119056 -0.056640739907 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.918899336140 0.528310061621 -2.624944850398 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.986162801952 4.104415941547 -1.703257385249 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.244852701450 3.820544317485 0.991979629588 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.281806913590 -1.173270710020 2.921852994167 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.296913562162 -4.523542865143 1.774605928071 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.084827879399 -3.714930276674 -0.900683137708 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.352741418404 0.243883861635 3.941095681200 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.903089609569 -0.528507952671 -0.546913177549 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.433520645231 -2.611541648041 -2.190358862440 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.339564297183 2.139628598765 -0.848186545736 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.675630503724 3.858382052306 2.458900327228 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.719219597438 -3.075406751320 3.535654939390 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0642855025 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\EXERCISE 3\jmol-ts-endo-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824935155E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37826 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 1 1 C 1S 0.01505 0.27692 -0.16405 0.36623 0.17679 2 1PX -0.00851 -0.09259 0.04630 -0.03899 -0.04931 3 1PY -0.00031 -0.00296 0.00636 -0.04772 0.13497 4 1PZ 0.00494 0.06169 -0.03271 0.03948 -0.00470 5 2 C 1S 0.02354 0.30724 -0.15149 0.14484 0.38242 6 1PX -0.01037 -0.03226 -0.00480 0.13183 -0.03102 7 1PY -0.00767 -0.09033 0.05329 -0.10973 0.01347 8 1PZ 0.00674 0.04647 -0.01384 -0.05440 0.01745 9 3 C 1S 0.06818 0.38383 -0.10970 -0.27894 0.29202 10 1PX -0.02353 0.01062 -0.04872 0.16612 0.03748 11 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19156 12 1PZ 0.00482 -0.00586 0.01389 -0.08310 -0.08856 13 4 C 1S 0.09724 0.38045 -0.12678 -0.27194 -0.31001 14 1PX -0.03425 0.03685 -0.04715 0.15042 0.04021 15 1PY 0.00677 0.03572 0.01151 -0.08261 0.18562 16 1PZ -0.00917 -0.04393 0.02570 -0.06010 -0.06057 17 5 C 1S 0.03678 0.30297 -0.16234 0.15004 -0.36707 18 1PX -0.01454 0.00722 -0.01903 0.15420 0.04005 19 1PY 0.01570 0.10459 -0.04557 -0.00648 -0.01963 20 1PZ 0.00064 -0.03301 0.02464 -0.09604 -0.01962 21 6 C 1S 0.01745 0.28017 -0.16938 0.37493 -0.15793 22 1PX -0.00948 -0.07615 0.03873 -0.01538 0.08768 23 1PY 0.00541 0.07246 -0.03901 0.06647 0.07891 24 1PZ 0.00376 0.03008 -0.01486 -0.00704 -0.07870 25 7 H 1S 0.01079 0.06885 -0.00173 -0.11762 0.14623 26 8 H 1S 0.00299 0.07872 -0.04976 0.13846 0.07089 27 9 H 1S 0.00664 0.09597 -0.04541 0.03479 0.17745 28 10 C 1S 0.04407 0.20570 -0.00360 -0.33852 0.31394 29 1PX -0.00053 0.05322 -0.03964 -0.04412 0.08907 30 1PY -0.02948 -0.08543 0.00444 0.08566 -0.03166 31 1PZ -0.00118 -0.00997 0.00107 -0.01454 -0.04009 32 11 C 1S 0.09884 0.18261 -0.02666 -0.30863 -0.30690 33 1PX -0.00115 0.08344 -0.03499 -0.07195 -0.09605 34 1PY 0.01571 0.03647 0.01516 -0.05436 0.02750 35 1PZ -0.04585 -0.04852 0.01270 0.04138 0.04128 36 12 H 1S 0.01326 0.09188 -0.05033 0.03755 -0.16769 37 13 H 1S 0.00366 0.08044 -0.05201 0.14334 -0.06409 38 14 H 1S 0.04545 0.07305 0.00803 -0.13944 -0.09546 39 15 S 1S 0.62511 -0.05901 0.05843 0.03923 -0.00587 40 1PX 0.12198 0.02339 0.01398 -0.03445 -0.01738 41 1PY 0.01081 0.16724 0.42117 0.08146 -0.00053 42 1PZ -0.18347 0.09983 0.09841 -0.05421 -0.04741 43 1D 0 -0.02556 -0.00854 -0.03374 -0.01125 -0.00118 44 1D+1 -0.01121 0.00766 0.00703 -0.00484 -0.00459 45 1D-1 0.04964 -0.02977 -0.05368 -0.00610 0.00755 46 1D+2 -0.08188 0.00794 -0.02463 -0.01971 -0.00525 47 1D-2 0.00388 0.01390 0.03385 0.00481 0.00161 48 16 O 1S 0.47509 -0.28193 -0.47889 -0.02381 0.05898 49 1PX -0.02957 0.02665 0.03269 -0.00838 -0.00905 50 1PY 0.22478 -0.07527 -0.09051 0.00981 0.01409 51 1PZ 0.14912 -0.05984 -0.10118 -0.01354 -0.00149 52 17 O 1S 0.39511 0.16923 0.59367 0.15450 0.03066 53 1PX -0.02485 0.01493 -0.04287 -0.05877 0.02200 54 1PY -0.23576 -0.03172 -0.17857 -0.06512 0.01468 55 1PZ 0.00743 0.03344 0.04025 -0.03088 0.00264 56 18 H 1S 0.02620 0.08193 0.01765 -0.15046 0.09581 57 19 H 1S 0.03501 0.05693 -0.01691 -0.10550 -0.14019 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S -0.26360 0.30224 0.10910 0.16771 -0.18834 2 1PX 0.03383 0.11958 0.06548 0.05360 -0.07105 3 1PY -0.20568 -0.15395 -0.22696 0.06315 -0.09172 4 1PZ 0.03406 -0.03768 0.02127 -0.05287 0.07416 5 2 C 1S -0.30084 -0.17139 -0.28633 -0.07352 0.10647 6 1PX -0.13933 0.14442 -0.05280 0.15103 -0.18574 7 1PY 0.06893 -0.04312 -0.17301 -0.07634 0.08886 8 1PZ 0.07018 -0.08818 0.08592 -0.08114 0.10137 9 3 C 1S 0.10883 -0.19994 0.21733 -0.14601 0.16047 10 1PX -0.13707 -0.17437 -0.10157 -0.08218 0.11977 11 1PY 0.14116 0.14443 -0.25720 -0.06337 0.03449 12 1PZ 0.04173 0.06554 0.14592 0.06736 -0.08920 13 4 C 1S -0.13621 -0.18337 0.20357 0.16180 -0.13088 14 1PX 0.14825 -0.22229 0.01397 0.04676 -0.09437 15 1PY 0.01981 -0.00037 0.30599 -0.09992 0.13129 16 1PZ -0.08515 0.12751 -0.08085 0.02865 0.05401 17 5 C 1S 0.28023 -0.19862 -0.29885 0.04892 -0.12706 18 1PX 0.16267 0.12117 0.01987 -0.15538 0.18488 19 1PY -0.05309 -0.07506 0.18802 0.06586 -0.06198 20 1PZ -0.08804 -0.06445 -0.06077 0.09164 -0.09875 21 6 C 1S 0.30192 0.27566 0.10347 -0.14672 0.19185 22 1PX -0.08458 0.16800 0.14111 -0.00149 0.04890 23 1PY -0.14293 0.05066 0.14543 0.10893 -0.12682 24 1PZ 0.09582 -0.12553 -0.13066 -0.02705 0.00519 25 7 H 1S 0.16778 0.13580 -0.17391 0.08560 -0.13452 26 8 H 1S -0.12723 0.19354 0.05820 0.12449 -0.15392 27 9 H 1S -0.12569 -0.06554 -0.24986 -0.04257 0.05752 28 10 C 1S 0.36731 0.27443 -0.15001 0.12069 -0.20913 29 1PX 0.01724 -0.09135 0.02575 -0.14436 0.10423 30 1PY -0.00270 0.05760 -0.17513 0.07425 -0.11821 31 1PZ -0.00294 0.05003 0.04925 0.02346 -0.07165 32 11 C 1S -0.33199 0.31794 -0.16510 -0.09027 0.23977 33 1PX -0.02961 -0.09548 0.07808 0.16669 -0.10617 34 1PY 0.00326 0.02336 0.14303 -0.01672 0.00497 35 1PZ 0.01045 0.05888 -0.08025 -0.02334 0.13809 36 12 H 1S 0.11608 -0.07447 -0.25269 0.02453 -0.06670 37 13 H 1S 0.15054 0.18168 0.05574 -0.11079 0.16356 38 14 H 1S -0.13515 0.20958 -0.07439 -0.10494 0.18002 39 15 S 1S -0.04025 0.03296 -0.00687 -0.41637 -0.31011 40 1PX -0.01673 0.03054 0.00519 0.01563 0.02093 41 1PY 0.00275 -0.03436 0.01494 -0.00276 -0.00061 42 1PZ -0.05380 0.07897 -0.02595 -0.08778 -0.00340 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00103 -0.00489 0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 46 1D+2 -0.00409 0.01051 0.00028 -0.00765 -0.00642 47 1D-2 0.00227 -0.00062 0.00224 0.00005 -0.00124 48 16 O 1S 0.06570 -0.01844 -0.00137 0.40033 0.31361 49 1PX -0.00669 0.00849 0.00029 0.03161 0.03585 50 1PY 0.00565 -0.00715 0.00762 -0.14188 -0.15209 51 1PZ -0.01139 0.02218 -0.01045 -0.13653 -0.11190 52 17 O 1S 0.05733 -0.05196 -0.03162 0.41806 0.29721 53 1PX 0.03524 0.04910 -0.00433 0.07435 0.01832 54 1PY 0.03719 0.03397 -0.03252 0.25311 0.15716 55 1PZ 0.00898 0.05787 -0.01114 -0.02182 -0.04154 56 18 H 1S 0.15466 0.19282 -0.06939 0.12470 -0.16433 57 19 H 1S -0.14840 0.15594 -0.17931 -0.06042 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.03861 -0.03062 -0.19098 0.01706 -0.01864 2 1PX 0.30358 -0.01613 -0.14041 -0.04006 0.10129 3 1PY -0.00757 0.30611 -0.03167 -0.03907 0.03072 4 1PZ -0.20132 -0.07349 0.09185 -0.05563 -0.04728 5 2 C 1S 0.00556 0.08365 0.17286 -0.01092 0.01846 6 1PX -0.00727 0.23841 0.00771 -0.08592 -0.03998 7 1PY 0.27421 0.02786 0.20119 -0.05555 0.01569 8 1PZ -0.07680 -0.16299 -0.07580 -0.05895 0.05472 9 3 C 1S 0.09190 -0.02705 -0.21225 0.01086 0.06881 10 1PX -0.11650 -0.17185 0.10940 -0.11278 0.09375 11 1PY 0.15451 -0.16603 -0.14005 -0.01969 -0.13596 12 1PZ 0.02317 0.17013 -0.05936 -0.21457 0.02852 13 4 C 1S 0.10235 -0.02698 0.20188 -0.05867 0.02352 14 1PX -0.15138 -0.08171 -0.16009 -0.10869 0.12600 15 1PY -0.05271 0.27298 -0.03032 -0.07562 0.08715 16 1PZ 0.09880 -0.01189 0.05983 -0.20843 -0.02672 17 5 C 1S 0.00623 0.07846 -0.18114 0.00665 -0.00802 18 1PX -0.11171 0.19921 0.05133 -0.07870 -0.04870 19 1PY -0.22489 -0.20043 0.18745 -0.05295 -0.05411 20 1PZ 0.12771 -0.07262 -0.10225 -0.08093 0.08926 21 6 C 1S 0.03724 -0.02566 0.18476 -0.01435 -0.02110 22 1PX 0.25918 -0.12184 0.10278 -0.04052 0.13821 23 1PY -0.22774 -0.24827 -0.12716 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83822 37 13 H 1S 0.00000 0.85746 38 14 H 1S 0.00000 0.00000 0.82668 39 15 S 1S 0.00000 0.00000 0.00000 1.87478 40 1PX 0.00000 0.00000 0.00000 0.00000 0.83044 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.77144 42 1PZ 0.00000 0.85477 43 1D 0 0.00000 0.00000 0.07086 44 1D+1 0.00000 0.00000 0.00000 0.01595 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.12722 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.18487 47 1D-2 0.00000 0.07813 48 16 O 1S 0.00000 0.00000 1.87481 49 1PX 0.00000 0.00000 0.00000 1.64452 50 1PY 0.00000 0.00000 0.00000 0.00000 1.47317 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62939 52 17 O 1S 0.00000 1.88458 53 1PX 0.00000 0.00000 1.62489 54 1PY 0.00000 0.00000 0.00000 1.42177 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.71420 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84888 57 19 H 1S 0.00000 0.82641 Gross orbital populations: 1 1 1 C 1S 1.10590 2 1PX 1.06236 3 1PY 0.98571 4 1PZ 1.05511 5 2 C 1S 1.10926 6 1PX 0.96206 7 1PY 1.04598 8 1PZ 0.96194 9 3 C 1S 1.08719 10 1PX 1.00772 11 1PY 0.98694 12 1PZ 1.06013 13 4 C 1S 1.09041 14 1PX 0.90026 15 1PY 0.93293 16 1PZ 0.88481 17 5 C 1S 1.11259 18 1PX 1.01257 19 1PY 1.06606 20 1PZ 1.05183 21 6 C 1S 1.10847 22 1PX 0.99536 23 1PY 1.00995 24 1PZ 0.94450 25 7 H 1S 0.85258 26 8 H 1S 0.84640 27 9 H 1S 0.85649 28 10 C 1S 1.13724 29 1PX 0.94297 30 1PY 1.02692 31 1PZ 0.99427 32 11 C 1S 1.12811 33 1PX 1.09156 34 1PY 1.17042 35 1PZ 1.13958 36 12 H 1S 0.83822 37 13 H 1S 0.85746 38 14 H 1S 0.82668 39 15 S 1S 1.87478 40 1PX 0.83044 41 1PY 0.77144 42 1PZ 0.85477 43 1D 0 0.07086 44 1D+1 0.01595 45 1D-1 0.12722 46 1D+2 0.18487 47 1D-2 0.07813 48 16 O 1S 1.87481 49 1PX 1.64452 50 1PY 1.47317 51 1PZ 1.62939 52 17 O 1S 1.88458 53 1PX 1.62489 54 1PY 1.42177 55 1PZ 1.71420 56 18 H 1S 0.84888 57 19 H 1S 0.82641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209081 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079246 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141986 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808409 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243040 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058278 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852575 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846396 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856486 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101398 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529667 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838218 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857456 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826677 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808462 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621892 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645446 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848878 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826410 Mulliken charges: 1 1 C -0.209081 2 C -0.079246 3 C -0.141986 4 C 0.191591 5 C -0.243040 6 C -0.058278 7 H 0.147425 8 H 0.153604 9 H 0.143514 10 C -0.101398 11 C -0.529667 12 H 0.161782 13 H 0.142544 14 H 0.173323 15 S 1.191538 16 O -0.621892 17 O -0.645446 18 H 0.151122 19 H 0.173590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055477 2 C 0.064268 3 C -0.141986 4 C 0.191591 5 C -0.081258 6 C 0.084266 10 C 0.197148 11 C -0.182753 15 S 1.191538 16 O -0.621892 17 O -0.645446 APT charges: 1 1 C -0.388930 2 C 0.002362 3 C -0.389470 4 C 0.421885 5 C -0.377333 6 C 0.092258 7 H 0.187659 8 H 0.194632 9 H 0.161258 10 C 0.035610 11 C -0.820342 12 H 0.181022 13 H 0.172859 14 H 0.186400 15 S 1.084141 16 O -0.584877 17 O -0.518930 18 H 0.133633 19 H 0.226154 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194298 2 C 0.163620 3 C -0.389470 4 C 0.421885 5 C -0.196311 6 C 0.265117 10 C 0.356901 11 C -0.407788 15 S 1.084141 16 O -0.584877 17 O -0.518930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4330 Y= 1.3983 Z= 2.4958 Tot= 2.8934 N-N= 3.410642855025D+02 E-N=-6.107088103640D+02 KE=-3.438854585849D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166867 -0.910241 2 O -1.097431 -1.073335 3 O -1.081534 -0.901474 4 O -1.015893 -1.014803 5 O -0.989758 -1.004417 6 O -0.902930 -0.910537 7 O -0.846322 -0.860954 8 O -0.773030 -0.778208 9 O -0.746402 -0.663238 10 O -0.713352 -0.678532 11 O -0.633001 -0.623531 12 O -0.610600 -0.581175 13 O -0.591268 -0.608792 14 O -0.564100 -0.457050 15 O -0.542232 -0.411855 16 O -0.534579 -0.438531 17 O -0.527141 -0.524053 18 O -0.517154 -0.439466 19 O -0.510292 -0.510860 20 O -0.496219 -0.483936 21 O -0.478655 -0.444139 22 O -0.454125 -0.442658 23 O -0.439610 -0.332773 24 O -0.433487 -0.429667 25 O -0.424432 -0.287671 26 O -0.399851 -0.381522 27 O -0.378264 -0.372096 28 O -0.341872 -0.293117 29 O -0.310613 -0.335643 30 V -0.035462 -0.293174 31 V -0.008142 -0.172472 32 V 0.022672 -0.138757 33 V 0.031838 -0.272291 34 V 0.045126 -0.197317 35 V 0.093213 -0.224238 36 V 0.104187 -0.046717 37 V 0.140930 -0.216697 38 V 0.143116 -0.210919 39 V 0.158667 -0.229716 40 V 0.169289 -0.198196 41 V 0.181689 -0.213890 42 V 0.187311 -0.207648 43 V 0.193705 -0.211953 44 V 0.206815 -0.223411 45 V 0.208167 -0.236803 46 V 0.212829 -0.253362 47 V 0.214350 -0.248290 48 V 0.214704 -0.242271 49 V 0.223196 -0.221075 50 V 0.224981 -0.220822 51 V 0.226762 -0.233535 52 V 0.233135 -0.242240 53 V 0.284558 -0.064576 54 V 0.293996 -0.120917 55 V 0.300037 -0.096028 56 V 0.305187 -0.103162 57 V 0.335965 -0.038826 Total kinetic energy from orbitals=-3.438854585849D+01 Exact polarizability: 132.268 -0.513 127.154 -18.895 -2.745 60.008 Approx polarizability: 99.483 -5.272 124.264 -19.021 1.586 50.924 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 --- -333.8989 -1.0227 -0.3706 -0.0119 1.1484 1.2431 Low frequencies --- 2.1189 63.4876 84.1427 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2469247 16.0779715 44.7048860 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 -- -333.8989 63.4876 84.1427 Red. masses -- 7.0693 7.4414 5.2907 Frc consts -- 0.4644 0.0177 0.0221 IR Inten -- 32.7397 1.6158 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 2 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 3 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 4 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 5 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 6 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 7 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 8 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 9 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 10 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 11 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 12 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 13 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 14 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 15 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 16 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 17 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1874 176.8002 224.0382 Red. masses -- 6.5569 8.9243 4.8687 Frc consts -- 0.0513 0.1644 0.1440 IR Inten -- 2.6427 1.3569 19.2663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 2 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 3 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 4 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 5 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 6 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 7 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 8 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 9 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 10 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 11 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 12 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 13 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 14 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 15 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 16 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 17 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 18 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 19 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7230 295.1977 304.7549 Red. masses -- 3.9089 14.1843 9.0940 Frc consts -- 0.1357 0.7283 0.4976 IR Inten -- 0.1965 60.2478 71.0155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 2 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 3 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 4 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 5 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 6 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 7 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 8 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 9 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 10 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 11 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 12 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 13 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 14 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 15 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 16 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 17 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 18 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 19 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 10 11 12 A A A Frequencies -- 348.8066 420.3225 434.7566 Red. masses -- 2.7520 2.6373 2.5786 Frc consts -- 0.1973 0.2745 0.2872 IR Inten -- 15.2969 2.7101 9.3395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.04 -0.07 0.10 0.08 0.08 0.10 2 6 -0.05 -0.01 0.01 0.03 -0.02 -0.09 -0.06 -0.01 -0.05 3 6 -0.05 0.01 0.03 -0.01 0.13 -0.09 -0.09 -0.11 -0.12 4 6 -0.06 0.01 0.04 0.06 0.15 -0.01 -0.03 -0.07 0.03 5 6 -0.03 0.03 -0.01 -0.03 0.06 0.06 0.10 0.02 0.13 6 6 -0.02 0.02 0.01 -0.07 -0.10 -0.03 -0.09 0.01 -0.15 7 1 0.29 0.05 -0.34 -0.32 0.10 0.21 0.21 0.04 0.08 8 1 -0.02 0.04 0.02 0.16 -0.09 0.26 0.29 0.19 0.41 9 1 -0.06 -0.01 -0.01 0.10 -0.07 -0.17 -0.07 0.03 0.02 10 6 0.10 0.17 -0.16 -0.11 0.02 0.09 0.10 0.02 0.02 11 6 0.02 -0.24 0.05 0.11 -0.11 -0.05 -0.08 0.02 -0.02 12 1 -0.03 0.01 -0.04 -0.12 0.10 0.12 0.26 0.04 0.27 13 1 -0.02 0.02 0.02 -0.22 -0.19 -0.15 -0.26 -0.05 -0.46 14 1 -0.12 -0.43 0.14 -0.06 -0.33 0.07 -0.09 0.11 -0.14 15 16 -0.03 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 16 8 0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.09 -0.02 0.07 0.02 -0.01 -0.03 0.01 -0.01 -0.01 18 1 0.04 0.44 -0.24 -0.01 -0.21 0.20 0.11 0.07 0.03 19 1 0.17 -0.34 -0.15 0.32 -0.22 -0.22 -0.11 0.07 0.12 13 14 15 A A A Frequencies -- 448.0731 490.1155 558.0310 Red. masses -- 2.8207 4.8935 6.7868 Frc consts -- 0.3337 0.6926 1.2452 IR Inten -- 6.1183 0.6714 1.6891 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.07 0.16 0.05 -0.14 -0.22 0.12 0.12 2 6 -0.09 -0.05 -0.12 0.17 0.04 -0.10 0.02 0.34 -0.11 3 6 0.11 0.01 0.19 0.15 -0.10 -0.08 0.15 -0.04 -0.07 4 6 0.12 0.03 0.21 -0.16 0.04 0.11 0.14 -0.07 -0.05 5 6 -0.02 -0.01 -0.06 -0.13 0.16 0.02 -0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 -0.11 0.18 0.05 -0.24 0.08 0.14 7 1 -0.07 -0.16 -0.26 -0.12 -0.15 0.09 0.07 -0.11 -0.10 8 1 0.09 0.07 0.10 0.16 -0.12 -0.15 -0.17 -0.14 0.13 9 1 -0.36 -0.14 -0.46 0.10 0.08 -0.02 0.01 0.31 -0.13 10 6 0.03 -0.02 -0.02 0.07 -0.21 0.00 0.12 -0.10 -0.07 11 6 -0.06 0.03 -0.07 -0.13 -0.12 0.13 0.14 -0.03 -0.10 12 1 -0.19 -0.09 -0.37 -0.05 0.11 -0.03 -0.13 -0.30 0.09 13 1 -0.13 -0.04 -0.23 -0.16 0.07 0.18 -0.10 0.23 0.00 14 1 -0.04 0.01 -0.02 -0.27 -0.30 0.23 0.14 -0.03 -0.10 15 16 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 16 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 17 8 -0.06 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.00 0.01 18 1 0.08 0.11 0.02 0.14 -0.40 0.09 0.13 -0.12 -0.07 19 1 -0.17 0.00 -0.23 0.02 -0.21 -0.01 0.11 -0.03 -0.13 16 17 18 A A A Frequencies -- 702.9356 711.1095 747.8254 Red. masses -- 1.1934 2.2581 1.1284 Frc consts -- 0.3474 0.6728 0.3718 IR Inten -- 23.6243 0.2169 5.8806 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 2 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 3 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 4 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 5 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 6 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 7 1 0.36 0.21 0.41 0.17 0.17 0.29 0.15 0.09 0.18 8 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 9 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 10 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 11 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 12 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 13 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 14 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 17 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 19 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.5955 821.9292 853.9873 Red. masses -- 1.2639 5.8115 2.9228 Frc consts -- 0.4917 2.3132 1.2559 IR Inten -- 41.4707 3.1855 32.7872 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 0.28 0.04 -0.20 0.06 0.01 -0.03 2 6 0.04 0.02 0.05 0.02 -0.23 0.06 0.10 0.08 -0.08 3 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 -0.01 0.14 -0.01 4 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 -0.06 -0.10 0.07 5 6 0.03 0.01 0.05 -0.10 -0.17 0.12 0.05 -0.16 0.00 6 6 0.03 0.01 0.04 -0.22 0.26 0.08 0.03 -0.03 -0.01 7 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 -0.52 0.14 -0.02 8 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 0.06 -0.13 -0.06 9 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 0.15 0.03 -0.18 10 6 0.01 0.02 0.01 -0.11 0.11 0.05 -0.07 0.13 -0.01 11 6 0.00 0.00 0.03 0.14 0.00 -0.09 -0.10 -0.07 0.07 12 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 0.17 -0.18 0.00 13 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 0.10 0.05 -0.08 14 1 0.20 0.00 0.24 0.30 0.15 -0.12 -0.11 0.12 -0.17 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.03 -0.01 16 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.08 0.05 17 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.13 0.02 18 1 0.16 0.05 0.15 -0.13 0.29 0.03 -0.12 -0.15 -0.03 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 -0.55 0.02 -0.03 22 23 24 A A A Frequencies -- 894.0430 898.2406 948.7372 Red. masses -- 2.8948 1.9663 1.5130 Frc consts -- 1.3633 0.9347 0.8024 IR Inten -- 59.9032 43.3791 4.0219 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.07 -0.05 -0.02 -0.05 0.05 0.02 0.00 2 6 -0.02 -0.05 0.11 -0.06 -0.03 -0.05 0.03 0.04 -0.08 3 6 -0.04 -0.06 -0.05 0.03 0.00 0.05 -0.02 -0.01 0.00 4 6 0.03 0.04 0.01 -0.04 -0.01 -0.09 -0.02 0.02 0.00 5 6 -0.07 0.05 -0.08 0.04 0.08 0.08 0.01 -0.08 -0.02 6 6 -0.04 0.01 -0.02 0.03 0.02 0.07 0.04 -0.02 0.02 7 1 -0.08 -0.16 -0.16 -0.01 -0.13 -0.15 0.32 -0.21 -0.22 8 1 -0.26 0.00 -0.33 0.15 0.08 0.25 -0.04 -0.12 -0.15 9 1 -0.31 -0.11 -0.20 0.23 0.10 0.41 0.16 0.09 0.12 10 6 0.05 -0.06 0.00 0.01 -0.05 0.01 -0.07 -0.04 0.09 11 6 0.07 0.05 -0.05 0.04 0.00 -0.01 -0.04 0.09 0.02 12 1 0.19 0.19 0.42 -0.35 -0.06 -0.46 0.10 -0.03 0.11 13 1 0.02 0.02 0.17 -0.26 -0.12 -0.30 -0.03 -0.02 -0.17 14 1 -0.20 -0.02 -0.25 0.10 0.07 -0.03 -0.34 -0.27 0.13 15 16 0.04 0.04 -0.03 0.02 0.03 -0.02 0.00 0.00 0.00 16 8 -0.02 0.13 0.09 -0.01 0.07 0.05 0.00 0.00 0.00 17 8 -0.01 -0.21 0.02 -0.01 -0.12 0.02 0.00 -0.01 0.00 18 1 0.01 -0.10 -0.04 -0.10 0.00 -0.11 -0.22 0.48 -0.12 19 1 0.03 -0.02 -0.30 -0.09 0.01 -0.10 0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 959.0024 962.0429 985.2744 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8416 0.8296 0.9641 IR Inten -- 3.9184 2.9328 2.9927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 0.03 0.02 0.05 -0.07 -0.03 -0.11 2 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 0.05 0.02 0.06 3 6 0.02 0.00 0.00 0.04 0.02 0.03 -0.01 -0.01 -0.02 4 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.02 5 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 -0.06 -0.01 -0.09 6 6 0.00 0.01 -0.02 0.04 0.04 0.05 0.08 0.03 0.13 7 1 -0.19 0.11 0.11 -0.22 0.16 0.17 0.03 -0.01 -0.01 8 1 0.14 0.19 0.22 -0.19 0.03 -0.25 0.27 0.09 0.41 9 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 -0.16 -0.07 -0.25 10 6 0.03 0.03 -0.05 0.04 0.03 -0.07 -0.01 0.00 0.01 11 6 -0.03 0.12 0.02 0.00 0.02 0.01 0.01 -0.01 0.00 12 1 -0.06 -0.16 -0.22 0.22 0.03 0.27 0.21 0.10 0.34 13 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 -0.36 -0.16 -0.51 14 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 -0.01 0.04 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 18 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 0.05 0.01 19 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 -0.07 0.01 -0.02 28 29 30 A A A Frequencies -- 1037.4569 1054.7927 1106.2013 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2629 6.1927 5.2020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 2 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 4 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 5 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 7 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 8 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 9 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 10 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 11 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 12 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 14 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 17 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2172 1185.7213 1194.5093 Red. masses -- 1.3588 13.4916 1.0618 Frc consts -- 1.0907 11.1758 0.8926 IR Inten -- 6.2851 185.4322 2.8560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 3 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 4 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 5 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 8 1 -0.13 0.54 -0.07 -0.07 0.31 -0.04 -0.14 0.62 -0.08 9 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 10 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 11 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 12 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 13 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 14 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 15 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 17 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 18 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 19 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7808 1307.3471 1322.7491 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2249 IR Inten -- 1.4715 20.4037 25.6623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 2 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 3 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 4 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 5 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 6 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 7 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 8 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 9 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 10 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 12 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 13 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 14 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 37 38 39 A A A Frequencies -- 1359.2684 1382.5794 1446.7396 Red. masses -- 1.8928 1.9373 6.5336 Frc consts -- 2.0605 2.1818 8.0572 IR Inten -- 5.7076 10.9993 22.7639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 0.04 0.13 -0.06 -0.06 -0.16 0.08 2 6 -0.09 -0.04 0.07 -0.05 0.03 0.03 0.20 0.03 -0.15 3 6 0.08 0.04 -0.07 -0.06 -0.06 0.05 -0.23 -0.24 0.22 4 6 -0.04 0.09 0.01 -0.04 0.09 -0.01 -0.11 0.36 -0.02 5 6 0.08 -0.10 -0.02 -0.05 0.02 0.03 0.17 -0.18 -0.06 6 6 0.04 0.06 -0.04 -0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 -0.24 0.08 0.20 -0.26 0.08 0.18 -0.22 0.05 0.11 8 1 0.08 -0.42 0.06 0.09 -0.17 -0.01 -0.15 0.39 -0.01 9 1 0.13 -0.11 -0.05 0.46 -0.17 -0.25 -0.01 0.05 0.00 10 6 0.04 -0.07 0.00 0.06 -0.06 -0.02 0.05 0.00 -0.03 11 6 -0.06 -0.03 0.04 0.07 0.00 -0.05 0.05 -0.03 -0.03 12 1 -0.20 0.04 0.12 0.42 -0.20 -0.22 -0.05 -0.02 0.04 13 1 -0.25 -0.31 0.25 0.13 0.06 -0.10 -0.26 -0.20 0.23 14 1 0.15 0.24 -0.11 -0.04 -0.16 0.09 0.06 0.04 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.06 0.42 -0.13 0.00 0.18 -0.07 0.02 -0.11 0.01 19 1 0.14 -0.11 -0.10 -0.23 0.15 0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.1406 1650.0514 1661.7928 Red. masses -- 8.4120 9.6649 9.8385 Frc consts -- 12.2967 15.5040 16.0079 IR Inten -- 116.2192 76.2263 9.7772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 -0.21 0.40 0.03 2 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 0.24 -0.29 -0.08 3 6 -0.21 0.38 0.00 -0.35 0.30 0.11 0.15 -0.17 -0.03 4 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 0.08 0.02 -0.04 5 6 0.16 0.00 -0.10 0.06 0.05 -0.06 0.31 0.07 -0.22 6 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 -0.31 -0.18 0.25 7 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 0.01 0.08 -0.06 8 1 -0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 0.10 0.09 9 1 -0.19 0.03 0.11 -0.07 0.03 0.03 0.03 -0.19 0.05 10 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 -0.14 0.16 0.04 11 6 0.21 0.10 -0.20 -0.32 -0.07 0.20 -0.08 -0.01 0.05 12 1 -0.21 0.13 0.09 0.11 0.01 -0.06 0.05 0.15 -0.07 13 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 -0.18 0.03 0.11 14 1 0.16 -0.15 0.15 -0.15 0.15 0.03 -0.05 0.04 0.02 15 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 -0.11 -0.02 0.07 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 -0.04 0.00 43 44 45 A A A Frequencies -- 1735.5297 2708.0574 2717.0818 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0519 4.7360 4.7625 IR Inten -- 37.1934 39.7819 50.7825 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 -0.01 0.01 0.53 -0.29 0.00 0.00 0.00 8 1 0.08 0.22 -0.12 0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.10 0.13 -0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 10 6 -0.01 0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 11 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 12 1 -0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 13 1 0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 0.02 0.00 14 1 0.01 0.01 0.01 0.00 0.01 0.00 -0.44 0.52 0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2754 2747.3627 2756.1479 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8296 53.2243 80.5966 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 2 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 6 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 7 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 8 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 9 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 13 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 14 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7834 2765.5203 2775.8890 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7821 IR Inten -- 212.2727 203.2591 125.2800 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 2 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 6 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 7 1 0.04 0.61 -0.36 0.02 0.24 -0.14 0.01 0.15 -0.09 8 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 9 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 10 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 12 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 13 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 14 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 0.01 0.40 -0.15 0.00 0.15 -0.09 0.00 0.10 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.839212225.963982619.67764 X 0.99948 -0.01444 -0.02897 Y 0.01347 0.99935 -0.03331 Z 0.02944 0.03290 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65749 0.81077 0.68892 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82961 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.06 165.73 254.38 322.34 (Kelvin) 349.22 424.72 438.47 501.85 604.75 625.52 644.68 705.17 802.88 1011.37 1023.13 1075.95 1169.14 1182.57 1228.70 1286.33 1292.37 1365.02 1379.79 1384.16 1417.59 1492.67 1517.61 1591.57 1679.36 1705.99 1718.63 1831.25 1880.98 1903.14 1955.68 1989.22 2081.53 2266.27 2374.05 2390.95 2497.04 3896.29 3909.27 3948.40 3952.84 3965.48 3973.59 3978.96 3993.88 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095969 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.271 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.776 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720488D-44 -44.142374 -101.641571 Total V=0 0.373319D+17 16.572080 38.158624 Vib (Bot) 0.933042D-58 -58.030099 -133.619241 Vib (Bot) 1 0.325129D+01 0.512056 1.179052 Vib (Bot) 2 0.244594D+01 0.388446 0.894430 Vib (Bot) 3 0.177607D+01 0.249460 0.574404 Vib (Bot) 4 0.113728D+01 0.055866 0.128636 Vib (Bot) 5 0.881396D+00 -0.054829 -0.126249 Vib (Bot) 6 0.806831D+00 -0.093218 -0.214641 Vib (Bot) 7 0.645966D+00 -0.189790 -0.437009 Vib (Bot) 8 0.622352D+00 -0.205964 -0.474250 Vib (Bot) 9 0.529354D+00 -0.276253 -0.636097 Vib (Bot) 10 0.417646D+00 -0.379191 -0.873120 Vib (Bot) 11 0.399282D+00 -0.398721 -0.918088 Vib (Bot) 12 0.383320D+00 -0.416439 -0.958886 Vib (Bot) 13 0.338266D+00 -0.470742 -1.083924 Vib (Bot) 14 0.279053D+00 -0.554313 -1.276353 Vib (V=0) 0.483453D+03 2.684354 6.180954 Vib (V=0) 1 0.378951D+01 0.578583 1.332237 Vib (V=0) 2 0.299652D+01 0.476618 1.097452 Vib (V=0) 3 0.234511D+01 0.370163 0.852332 Vib (V=0) 4 0.174234D+01 0.241132 0.555227 Vib (V=0) 5 0.151334D+01 0.179937 0.414319 Vib (V=0) 6 0.144920D+01 0.161128 0.371010 Vib (V=0) 7 0.131687D+01 0.119542 0.275256 Vib (V=0) 8 0.129832D+01 0.113383 0.261074 Vib (V=0) 9 0.122816D+01 0.089255 0.205517 Vib (V=0) 10 0.115148D+01 0.061257 0.141050 Vib (V=0) 11 0.113986D+01 0.056853 0.130909 Vib (V=0) 12 0.113003D+01 0.053089 0.122241 Vib (V=0) 13 0.110368D+01 0.042841 0.098646 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902010D+06 5.955211 13.712381 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000488 -0.000003236 0.000000284 2 6 -0.000002708 0.000001345 0.000003625 3 6 0.000012593 -0.000004596 0.000002507 4 6 -0.000003473 0.000000439 -0.000002893 5 6 -0.000001047 -0.000000301 -0.000000071 6 6 0.000001135 0.000002092 -0.000000420 7 1 0.000011282 0.000004735 0.000004120 8 1 0.000000066 0.000000152 0.000000224 9 1 -0.000000022 -0.000000146 -0.000000227 10 6 -0.000034245 -0.000006817 -0.000019260 11 6 -0.000002821 0.000005038 -0.000006474 12 1 -0.000000537 -0.000000161 -0.000000792 13 1 -0.000000241 0.000000032 -0.000000030 14 1 -0.000000738 -0.000002310 -0.000003187 15 16 0.000008199 -0.000013613 0.000011723 16 8 0.000000938 0.000001581 0.000002984 17 8 0.000007392 0.000013621 0.000006998 18 1 0.000004823 -0.000000710 0.000003700 19 1 -0.000001085 0.000002856 -0.000002809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034245 RMS 0.000007061 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037783 RMS 0.000009479 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 --- -0.03921 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01750 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07428 0.08135 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19687 0.24026 0.26149 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28418 Eigenvalues --- 0.31180 0.40348 0.41841 0.44150 0.46896 Eigenvalues --- 0.49349 0.60782 0.64171 0.67695 0.70871 Eigenvalues --- 0.89963 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D19 D29 1 -0.70883 -0.30533 0.29615 0.25691 -0.23908 R20 R19 A27 R9 D30 1 -0.17507 0.14856 -0.13246 0.12601 0.11692 Angle between quadratic step and forces= 87.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022416 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75833 0.00000 0.00000 0.00002 0.00002 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75959 -0.00001 0.00000 0.00004 0.00004 2.75963 R7 2.58602 0.00000 0.00000 -0.00004 -0.00004 2.58598 R8 2.76009 0.00000 0.00000 0.00002 0.00002 2.76011 R9 2.59705 0.00000 0.00000 -0.00004 -0.00004 2.59701 R10 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R14 3.97353 -0.00002 0.00000 0.00060 0.00060 3.97413 R15 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R16 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R17 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R18 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 R19 2.74359 0.00001 0.00000 -0.00004 -0.00004 2.74355 R20 4.08162 0.00000 0.00000 -0.00009 -0.00009 4.08153 A1 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05757 A4 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 -0.00001 -0.00001 2.04141 A7 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06087 A8 2.10317 0.00002 0.00000 0.00000 0.00000 2.10318 A9 2.11243 -0.00002 0.00000 0.00001 0.00001 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12206 -0.00001 0.00000 0.00001 0.00001 2.12208 A12 2.10225 0.00001 0.00000 0.00000 0.00000 2.10224 A13 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A15 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.13297 0.00000 0.00000 -0.00005 -0.00005 2.13293 A20 1.70428 -0.00004 0.00000 0.00000 0.00000 1.70428 A21 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A22 1.74777 0.00004 0.00000 0.00041 0.00041 1.74819 A23 1.97857 0.00000 0.00000 0.00002 0.00002 1.97860 A24 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A25 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A26 1.96300 0.00000 0.00000 0.00001 0.00001 1.96300 A27 2.27711 0.00000 0.00000 0.00004 0.00004 2.27715 A28 2.11825 -0.00003 0.00000 -0.00007 -0.00007 2.11817 A29 1.98698 -0.00002 0.00000 -0.00001 -0.00001 1.98698 D1 0.02334 0.00000 0.00000 0.00002 0.00002 0.02336 D2 -3.12945 0.00000 0.00000 0.00003 0.00003 -3.12942 D3 -3.12593 0.00000 0.00000 0.00001 0.00001 -3.12592 D4 0.00447 0.00000 0.00000 0.00002 0.00002 0.00449 D5 0.00162 0.00000 0.00000 -0.00007 -0.00007 0.00155 D6 3.13803 0.00000 0.00000 -0.00008 -0.00008 3.13795 D7 -3.13260 0.00000 0.00000 -0.00006 -0.00006 -3.13267 D8 0.00381 0.00000 0.00000 -0.00008 -0.00008 0.00373 D9 -0.03426 0.00000 0.00000 0.00013 0.00013 -0.03413 D10 -3.05293 0.00000 0.00000 0.00009 0.00009 -3.05284 D11 3.11806 0.00000 0.00000 0.00012 0.00012 3.11818 D12 0.09939 0.00000 0.00000 0.00007 0.00007 0.09946 D13 0.02063 0.00000 0.00000 -0.00022 -0.00022 0.02041 D14 -2.99619 0.00001 0.00000 -0.00030 -0.00030 -2.99649 D15 3.03862 0.00000 0.00000 -0.00017 -0.00017 3.03844 D16 0.02179 0.00000 0.00000 -0.00026 -0.00026 0.02154 D17 0.10941 0.00000 0.00000 -0.00024 -0.00024 0.10917 D18 1.97918 0.00002 0.00000 0.00025 0.00025 1.97943 D19 -2.89212 0.00001 0.00000 -0.00012 -0.00012 -2.89224 D20 -2.90559 0.00001 0.00000 -0.00029 -0.00029 -2.90588 D21 -1.03582 0.00003 0.00000 0.00021 0.00021 -1.03562 D22 0.37607 0.00001 0.00000 -0.00017 -0.00017 0.37590 D23 0.00289 0.00000 0.00000 0.00017 0.00017 0.00306 D24 -3.14018 0.00000 0.00000 0.00018 0.00018 -3.14000 D25 3.02120 -0.00001 0.00000 0.00025 0.00025 3.02145 D26 -0.12187 -0.00001 0.00000 0.00026 0.00026 -0.12161 D27 -0.47148 0.00000 0.00000 0.00028 0.00028 -0.47120 D28 3.06043 -0.00001 0.00000 0.00009 0.00009 3.06052 D29 2.79843 0.00001 0.00000 0.00020 0.00020 2.79862 D30 0.04715 0.00000 0.00000 0.00001 0.00001 0.04716 D31 -0.01470 0.00000 0.00000 -0.00002 -0.00002 -0.01472 D32 3.13228 0.00000 0.00000 -0.00001 -0.00001 3.13227 D33 3.12843 0.00000 0.00000 -0.00003 -0.00003 3.12840 D34 -0.00778 0.00000 0.00000 -0.00002 -0.00002 -0.00780 D35 0.69738 0.00000 0.00000 -0.00010 -0.00010 0.69728 D36 2.87512 0.00000 0.00000 -0.00003 -0.00003 2.87509 D37 -1.78162 0.00000 0.00000 0.00007 0.00007 -1.78155 D38 -2.34461 0.00000 0.00000 0.00009 0.00009 -2.34451 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000672 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-2.130825D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(10,17) 2.1027 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0827 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,18) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2218 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8903 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6827 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.35 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9644 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0795 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5029 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0332 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5739 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5853 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4499 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6002 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0391 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3607 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.815 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6624 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.522 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.2102 -DE/DX = 0.0 ! ! A20 A(3,10,17) 97.6479 -DE/DX = 0.0 ! ! A21 A(3,10,18) 123.9964 -DE/DX = 0.0 ! ! A22 A(7,10,17) 100.1401 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.3639 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.7941 -DE/DX = 0.0 ! ! A25 A(4,11,19) 121.3429 -DE/DX = 0.0 ! ! A26 A(14,11,19) 112.4714 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4687 -DE/DX = 0.0 ! ! A28 A(10,17,15) 121.3665 -DE/DX = 0.0 ! ! A29 A(15,17,18) 113.8458 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.3373 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.3043 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.1024 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2561 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0928 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7959 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4848 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2183 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9631 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.9199 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6517 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.6948 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1821 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.669 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.0999 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2488 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 6.2685 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 113.3985 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -165.706 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.4782 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -59.3483 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 21.5472 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1656 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9188 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.1018 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.9826 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -27.0139 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 175.3496 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 160.3379 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 2.7014 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.842 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.4665 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.246 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.4455 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) 39.9569 -DE/DX = 0.0 ! ! D36 D(7,10,17,15) 164.7323 -DE/DX = 0.0 ! ! D37 D(16,15,17,10) -102.0791 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 12:30:05 2017.