Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8524. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computation TS\Excercise_3\Ex_3_endo_TS_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.81234 0.03557 -0.77113 C 2.03848 1.11137 -0.51421 C 0.83475 1.01933 0.31855 C 0.4917 -0.29847 0.88216 C 1.36366 -1.42604 0.53854 C 2.46023 -1.2684 -0.23375 H 0.1791 3.02313 -0.06053 H 3.70893 0.10343 -1.38397 H 2.28093 2.09586 -0.91561 C 0.02034 2.09151 0.4674 C -0.64349 -0.50243 1.60576 H 1.08608 -2.40099 0.93917 H 3.1114 -2.10664 -0.48143 H -1.20284 0.29897 2.07347 O -1.80327 1.13319 -0.52142 S -2.11024 -0.24646 -0.27656 O -1.93758 -1.4205 -1.05782 H -0.82328 2.13294 1.14549 H -0.91765 -1.47951 1.98238 Add virtual bond connecting atoms C10 and O15 Dist= 4.32D+00. Add virtual bond connecting atoms H18 and O15 Dist= 4.11D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3499 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4536 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4666 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4737 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3546 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4662 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3616 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3505 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0825 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.2851 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0831 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0835 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0824 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4344 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.1768 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4208 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.3761 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.995 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.628 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.9092 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4652 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.6254 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.6664 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4092 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.7201 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.361 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.0915 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.3425 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.8129 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.7617 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4252 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8505 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.462 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6872 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.6432 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 95.7569 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 124.5641 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 105.4816 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 112.7442 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 123.3015 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 122.0935 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 112.7499 calculate D2E/DX2 analytically ! ! A27 A(10,15,16) 120.0182 calculate D2E/DX2 analytically ! ! A28 A(16,15,18) 114.0392 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 132.4473 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.7252 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.4415 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6331 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.5618 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.2336 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7812 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.4234 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.3354 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.5596 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5056 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.5994 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.5031 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.3125 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 173.3208 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.4886 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 4.1151 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 116.6464 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -173.1666 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -170.569 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -58.0376 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 12.1493 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.7214 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -178.4361 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 176.6262 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -3.5313 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -19.4131 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 177.2264 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 165.9289 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 2.5684 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.7056 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.5078 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4592 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3274 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,16) 39.5757 calculate D2E/DX2 analytically ! ! D36 D(7,10,15,16) 165.7665 calculate D2E/DX2 analytically ! ! D37 D(10,15,16,17) -103.5671 calculate D2E/DX2 analytically ! ! D38 D(18,15,16,17) -134.336 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 2.812337 0.035568 -0.771132 2 6 0 2.038477 1.111371 -0.514212 3 6 0 0.834752 1.019331 0.318553 4 6 0 0.491695 -0.298465 0.882158 5 6 0 1.363657 -1.426036 0.538541 6 6 0 2.460233 -1.268398 -0.233753 7 1 0 0.179103 3.023130 -0.060525 8 1 0 3.708925 0.103431 -1.383974 9 1 0 2.280931 2.095862 -0.915606 10 6 0 0.020338 2.091509 0.467404 11 6 0 -0.643487 -0.502433 1.605756 12 1 0 1.086080 -2.400986 0.939171 13 1 0 3.111402 -2.106644 -0.481426 14 1 0 -1.202841 0.298969 2.073468 15 8 0 -1.803270 1.133189 -0.521417 16 16 0 -2.110241 -0.246462 -0.276560 17 8 0 -1.937584 -1.420500 -1.057821 18 1 0 -0.823284 2.132941 1.145486 19 1 0 -0.917646 -1.479505 1.982381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349896 0.000000 3 C 2.462934 1.466602 0.000000 4 C 2.868854 2.515953 1.473745 0.000000 5 C 2.439304 2.828799 2.511564 1.466222 0.000000 6 C 1.453644 2.433071 2.860233 2.461944 1.350469 7 H 4.045295 2.705167 2.142145 3.466895 4.642965 8 H 1.088141 2.136077 3.463862 3.955685 3.396412 9 H 2.132622 1.090469 2.184834 3.487997 3.919145 10 C 3.681864 2.448903 1.354619 2.471067 3.765991 11 C 4.228683 3.780418 2.481501 1.361556 2.453695 12 H 3.441205 3.918678 3.485240 2.185667 1.089991 13 H 2.182302 3.392324 3.949028 3.462909 2.134988 14 H 4.927756 4.226373 2.783960 2.155829 3.452326 15 O 4.750890 3.841816 2.770861 3.047379 4.207442 16 S 4.955393 4.371733 3.260272 2.848755 3.758158 17 O 4.976351 4.744991 3.941196 3.305129 3.666960 18 H 4.614124 3.462352 2.161719 2.776733 4.221067 19 H 4.877505 4.656638 3.476119 2.142799 2.700347 6 7 8 9 10 6 C 0.000000 7 H 4.863206 0.000000 8 H 2.182694 4.768208 0.000000 9 H 3.437342 2.451259 2.495660 0.000000 10 C 4.211138 1.082512 4.581018 2.650097 0.000000 11 C 3.688302 3.985316 5.314983 4.654098 2.909475 12 H 2.132323 5.589547 4.306788 5.008943 4.641216 13 H 1.089963 5.923691 2.460906 4.305723 5.299004 14 H 4.604131 3.726224 6.009791 4.929509 2.699779 15 O 4.901819 2.777427 5.673509 4.214596 2.285102 16 S 4.683526 3.997249 5.933927 5.017694 3.249455 17 O 4.476943 5.022033 5.857628 5.493714 4.300462 18 H 4.924722 1.803241 5.572970 3.726342 1.083148 19 H 4.045477 5.064587 5.936598 5.604683 3.990878 11 12 13 14 15 11 C 0.000000 12 H 2.653345 0.000000 13 H 4.585740 2.491317 0.000000 14 H 1.083456 3.716927 5.561218 0.000000 15 O 2.923221 4.792917 5.886605 2.791033 0.000000 16 S 2.400000 4.041837 5.546873 2.577499 1.434442 17 O 3.100351 3.753914 5.127893 3.647107 2.612871 18 H 2.681300 4.923894 6.008550 2.090136 2.176796 19 H 1.082441 2.439740 4.764124 1.803497 3.725521 16 17 18 19 16 S 0.000000 17 O 1.420755 0.000000 18 H 3.056147 4.327028 0.000000 19 H 2.836458 3.207270 3.709321 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 2.812337 0.035568 -0.771132 2 6 0 2.038477 1.111371 -0.514212 3 6 0 0.834752 1.019331 0.318553 4 6 0 0.491695 -0.298465 0.882158 5 6 0 1.363657 -1.426036 0.538541 6 6 0 2.460233 -1.268398 -0.233753 7 1 0 0.179103 3.023130 -0.060525 8 1 0 3.708925 0.103431 -1.383974 9 1 0 2.280931 2.095862 -0.915606 10 6 0 0.020338 2.091509 0.467404 11 6 0 -0.643487 -0.502433 1.605756 12 1 0 1.086080 -2.400986 0.939171 13 1 0 3.111402 -2.106644 -0.481426 14 1 0 -1.202841 0.298969 2.073468 15 8 0 -1.803270 1.133189 -0.521417 16 16 0 -2.110241 -0.246462 -0.276560 17 8 0 -1.937584 -1.420500 -1.057821 18 1 0 -0.823284 2.132941 1.145486 19 1 0 -0.917646 -1.479505 1.982381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6331278 0.7898624 0.6678199 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.314546852994 0.067213718355 -1.457228313779 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 3.852163411034 2.100186778005 -0.971719875718 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 1.577452819738 1.926256410732 0.601977907335 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 0.929169013308 -0.564017120871 1.667037004460 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 2.576938367239 -2.694817525087 1.017694979856 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 4.649166694538 -2.396924900635 -0.441729174215 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 0.338455813715 5.712887760242 -0.114375695667 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.008852628492 0.195456183547 -2.615331856508 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.310335092119 3.960605143060 -1.730244607101 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 0.038433424107 3.952379214026 0.883265531941 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 -1.216014082078 -0.949460756226 3.034439054764 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 2.052393835394 -4.537206012349 1.774775960474 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 5.879697752659 -3.980980286685 -0.909763314725 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 -2.273039936104 0.564969558201 3.918286643828 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 O15 Shell 15 SP 6 bf 39 - 42 -3.407686290330 2.141416905745 -0.985335352505 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.987777440865 -0.465745636587 -0.522622680785 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 O17 Shell 17 SP 6 bf 52 - 55 -3.661503021295 -2.684355929917 -1.998992009089 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 -1.555781114676 4.030674365384 2.164654807580 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 -1.734099530047 -2.795859242416 3.746157159562 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 339.0853122963 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) = -0.690069093605E-02 A.U. after 22 cycles NFock= 21 Conv=0.35D-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=1.43D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.21D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.04D-07 Max=4.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=9.97D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.85D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.78D-09 Max=2.98D-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 -- -1.17274 -1.09782 -1.08923 -1.01656 -0.99141 Alpha occ. eigenvalues -- -0.90419 -0.84343 -0.77160 -0.74099 -0.71515 Alpha occ. eigenvalues -- -0.63254 -0.61060 -0.59296 -0.56036 -0.54045 Alpha occ. eigenvalues -- -0.53583 -0.52790 -0.52071 -0.50850 -0.49477 Alpha occ. eigenvalues -- -0.48181 -0.45253 -0.43666 -0.43255 -0.42568 Alpha occ. eigenvalues -- -0.40194 -0.38640 -0.34421 -0.31437 Alpha virt. eigenvalues -- -0.03558 -0.00667 0.02232 0.03434 0.04209 Alpha virt. eigenvalues -- 0.09278 0.10719 0.13879 0.14181 0.15486 Alpha virt. eigenvalues -- 0.16755 0.18361 0.19031 0.19560 0.20727 Alpha virt. eigenvalues -- 0.20980 0.21407 0.21701 0.21844 0.22348 Alpha virt. eigenvalues -- 0.22408 0.22571 0.23322 0.29308 0.30237 Alpha virt. eigenvalues -- 0.30779 0.31398 0.34425 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17274 -1.09782 -1.08923 -1.01656 -0.99141 1 1 C 1S 0.01012 -0.21799 -0.23540 0.37476 0.16001 2 1PX -0.00604 0.07356 0.07277 -0.04383 -0.03992 3 1PY 0.00008 -0.00352 0.00034 -0.03975 0.13963 4 1PZ 0.00342 -0.04780 -0.04861 0.03897 -0.00693 5 2 C 1S 0.01598 -0.24371 -0.23856 0.15975 0.37541 6 1PX -0.00788 0.03228 0.01497 0.12428 -0.03843 7 1PY -0.00495 0.06876 0.07535 -0.11907 0.01932 8 1PZ 0.00478 -0.03702 -0.02894 -0.05220 0.01978 9 3 C 1S 0.05024 -0.31522 -0.24015 -0.26907 0.31474 10 1PX -0.01902 0.00055 -0.03670 0.16240 0.03990 11 1PY -0.01277 0.04445 0.05073 -0.04983 0.18703 12 1PZ 0.00463 0.00028 0.00998 -0.08466 -0.08438 13 4 C 1S 0.07722 -0.31430 -0.25430 -0.29071 -0.29357 14 1PX -0.02993 -0.02266 -0.04715 0.15033 0.04571 15 1PY 0.00485 -0.02878 -0.00029 -0.08277 0.18697 16 1PZ -0.00628 0.03136 0.03463 -0.06920 -0.06674 17 5 C 1S 0.02835 -0.24149 -0.24802 0.13921 -0.37059 18 1PX -0.01164 -0.00928 -0.02099 0.15766 0.02956 19 1PY 0.01243 -0.08265 -0.07477 -0.01797 -0.01910 20 1PZ 0.00092 0.02496 0.03133 -0.09968 -0.01594 21 6 C 1S 0.01224 -0.22020 -0.24092 0.37275 -0.17538 22 1PX -0.00695 0.05700 0.05694 -0.00885 0.09208 23 1PY 0.00417 -0.06054 -0.06171 0.06918 0.06986 24 1PZ 0.00286 -0.02436 -0.02411 -0.00901 -0.07843 25 7 H 1S 0.00773 -0.05798 -0.03093 -0.10832 0.14905 26 8 H 1S 0.00190 -0.06194 -0.06939 0.14202 0.06366 27 9 H 1S 0.00441 -0.07648 -0.07337 0.04105 0.17462 28 10 C 1S 0.03244 -0.17646 -0.09095 -0.31977 0.32830 29 1PX -0.00158 -0.03635 -0.04858 -0.03326 0.09204 30 1PY -0.02150 0.07767 0.04410 0.09069 -0.04794 31 1PZ 0.00049 0.00642 0.00567 -0.01506 -0.03886 32 11 C 1S 0.08100 -0.16384 -0.10293 -0.33265 -0.29565 33 1PX -0.00290 -0.06716 -0.06113 -0.07621 -0.08912 34 1PY 0.01040 -0.03097 0.00172 -0.04911 0.03707 35 1PZ -0.03877 0.04719 0.03415 0.05267 0.04449 36 12 H 1S 0.01077 -0.07378 -0.07716 0.03165 -0.16883 37 13 H 1S 0.00248 -0.06306 -0.07171 0.14252 -0.07092 38 14 H 1S 0.03896 -0.06967 -0.02497 -0.14789 -0.08820 39 15 O 1S 0.41705 -0.35640 0.48636 0.11637 0.02327 40 1PX -0.03498 0.00913 -0.04690 -0.04508 0.01402 41 1PY -0.24492 0.09280 -0.14929 -0.04662 0.00936 42 1PZ 0.02030 -0.04576 0.03453 -0.02332 0.00063 43 16 S 1S 0.63005 0.02943 0.05166 0.02592 -0.00442 44 1PX 0.10594 -0.03539 0.01114 -0.03340 -0.01740 45 1PY 0.01328 -0.30934 0.35406 0.05651 -0.00111 46 1PZ -0.18887 -0.10071 0.04385 -0.05536 -0.03922 47 1D 0 -0.03451 0.01428 -0.02322 -0.00807 -0.00169 48 1D+1 -0.00865 -0.00479 0.00050 -0.00470 -0.00341 49 1D-1 0.03920 0.04811 -0.04811 -0.00556 0.00566 50 1D+2 -0.09078 -0.00202 -0.01897 -0.01574 -0.00516 51 1D-2 0.01054 -0.02196 0.02596 0.00359 0.00161 52 17 O 1S 0.46222 0.42176 -0.38451 -0.00767 0.04727 53 1PX -0.01649 -0.02716 0.01702 -0.00889 -0.00771 54 1PY 0.23402 0.10720 -0.07838 0.00933 0.01173 55 1PZ 0.12647 0.08085 -0.07671 -0.01126 -0.00277 56 18 H 1S 0.02157 -0.07542 -0.01918 -0.14370 0.09989 57 19 H 1S 0.02941 -0.04925 -0.03979 -0.11476 -0.13613 6 7 8 9 10 O O O O O Eigenvalues -- -0.90419 -0.84343 -0.77160 -0.74099 -0.71515 1 1 C 1S -0.28274 0.28922 0.11118 0.15680 -0.19192 2 1PX 0.01706 0.11329 0.04884 0.06029 -0.08159 3 1PY -0.20341 -0.17381 -0.22630 0.06336 -0.08159 4 1PZ 0.03589 -0.03581 0.02220 -0.05422 0.07483 5 2 C 1S -0.29716 -0.18686 -0.28418 -0.06620 0.11203 6 1PX -0.14614 0.13270 -0.06157 0.14570 -0.18109 7 1PY 0.08344 -0.04991 -0.17295 -0.07192 0.10219 8 1PZ 0.07401 -0.08056 0.08525 -0.08073 0.09958 9 3 C 1S 0.13014 -0.18336 0.21187 -0.14599 0.16085 10 1PX -0.12612 -0.17428 -0.11279 -0.08806 0.12991 11 1PY 0.14563 0.16135 -0.25643 -0.02820 0.02446 12 1PZ 0.03520 0.06407 0.14808 0.06188 -0.08462 13 4 C 1S -0.12921 -0.18767 0.21925 0.13909 -0.13837 14 1PX 0.15180 -0.21524 0.03505 0.03948 -0.08140 15 1PY 0.01406 0.02456 0.29511 -0.11155 0.14010 16 1PZ -0.09841 0.13039 -0.08902 0.03104 0.05378 17 5 C 1S 0.28574 -0.20025 -0.28992 0.06580 -0.12395 18 1PX 0.15454 0.12553 0.02146 -0.14343 0.18529 19 1PY -0.06115 -0.08358 0.19415 0.05813 -0.07553 20 1PZ -0.08804 -0.06863 -0.05766 0.09146 -0.10119 21 6 C 1S 0.29144 0.28621 0.09348 -0.14082 0.19166 22 1PX -0.10042 0.17333 0.14645 -0.00111 0.03558 23 1PY -0.13997 0.03341 0.14163 0.09507 -0.13120 24 1PZ 0.10058 -0.12482 -0.13001 -0.01867 0.00855 25 7 H 1S 0.15954 0.13997 -0.17479 0.09582 -0.13949 26 8 H 1S -0.13703 0.18924 0.05911 0.12153 -0.15754 27 9 H 1S -0.12357 -0.07357 -0.25029 -0.03139 0.06054 28 10 C 1S 0.35663 0.28560 -0.15300 0.14069 -0.21260 29 1PX 0.02406 -0.08652 0.00697 -0.12617 0.11140 30 1PY -0.01467 0.05775 -0.17327 0.08794 -0.12235 31 1PZ -0.00570 0.04427 0.05254 0.02671 -0.05457 32 11 C 1S -0.33686 0.30341 -0.16851 -0.08624 0.23663 33 1PX -0.02726 -0.09792 0.09405 0.15393 -0.11512 34 1PY 0.00553 0.03289 0.13798 -0.02799 0.01978 35 1PZ 0.01192 0.05981 -0.09007 -0.02925 0.13685 36 12 H 1S 0.11752 -0.07727 -0.25072 0.04084 -0.06602 37 13 H 1S 0.14393 0.19004 0.04768 -0.10547 0.16149 38 14 H 1S -0.13688 0.20564 -0.07805 -0.10414 0.18097 39 15 O 1S 0.04599 -0.04714 -0.00464 0.42462 0.29488 40 1PX 0.02099 0.03987 0.00166 0.06889 0.02080 41 1PY 0.02340 0.02443 -0.01309 0.24442 0.15464 42 1PZ 0.00142 0.04760 -0.01128 -0.04298 -0.04449 43 16 S 1S -0.03118 0.03208 -0.02451 -0.42170 -0.30060 44 1PX -0.01796 0.02731 0.00446 0.01592 0.01922 45 1PY 0.00388 -0.02337 0.01017 0.00123 0.00283 46 1PZ -0.04763 0.06944 -0.02934 -0.08185 -0.00382 47 1D 0 -0.00256 0.00505 -0.00154 -0.00419 0.00008 48 1D+1 -0.00415 0.00449 -0.00129 -0.00382 0.00099 49 1D-1 0.00555 0.00456 0.00091 0.00952 -0.00083 50 1D+2 -0.00481 0.00834 0.00007 -0.01084 -0.00767 51 1D-2 0.00213 -0.00025 0.00188 0.00150 -0.00026 52 17 O 1S 0.05021 -0.01748 0.01767 0.41021 0.30835 53 1PX -0.00651 0.00787 0.00022 0.02509 0.02557 54 1PY 0.00465 -0.00416 0.00049 -0.16757 -0.15971 55 1PZ -0.01113 0.02033 -0.01568 -0.13448 -0.09907 56 18 H 1S 0.14486 0.19551 -0.06693 0.13480 -0.16298 57 19 H 1S -0.15072 0.14902 -0.18448 -0.05706 0.14852 11 12 13 14 15 O O O O O Eigenvalues -- -0.63254 -0.61060 -0.59296 -0.56036 -0.54045 1 1 C 1S 0.03075 -0.03218 -0.18968 0.00370 -0.02312 2 1PX 0.30224 0.00769 -0.15103 -0.04054 0.07152 3 1PY -0.03301 0.30728 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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 1D-2 0.08453 52 17 O 1S 0.00000 1.87349 53 1PX 0.00000 0.00000 1.62830 54 1PY 0.00000 0.00000 0.00000 1.45722 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.65126 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 0.84132 57 19 H 1S 0.00000 0.82829 Gross orbital populations: 1 1 1 C 1S 1.10656 2 1PX 1.05881 3 1PY 0.98176 4 1PZ 1.04513 5 2 C 1S 1.11113 6 1PX 0.96930 7 1PY 1.04768 8 1PZ 0.97413 9 3 C 1S 1.08813 10 1PX 0.99310 11 1PY 0.97321 12 1PZ 1.02744 13 4 C 1S 1.09223 14 1PX 0.90551 15 1PY 0.93848 16 1PZ 0.90010 17 5 C 1S 1.11304 18 1PX 1.01226 19 1PY 1.05993 20 1PZ 1.04459 21 6 C 1S 1.10863 22 1PX 0.99411 23 1PY 1.01787 24 1PZ 0.95216 25 7 H 1S 0.85029 26 8 H 1S 0.84745 27 9 H 1S 0.85354 28 10 C 1S 1.13319 29 1PX 0.99979 30 1PY 1.04173 31 1PZ 1.00597 32 11 C 1S 1.12720 33 1PX 1.08485 34 1PY 1.16867 35 1PZ 1.11630 36 12 H 1S 0.83909 37 13 H 1S 0.85594 38 14 H 1S 0.82746 39 15 O 1S 1.87978 40 1PX 1.62315 41 1PY 1.42673 42 1PZ 1.70347 43 16 S 1S 1.88271 44 1PX 0.80511 45 1PY 0.77063 46 1PZ 0.86659 47 1D 0 0.07525 48 1D+1 0.01169 49 1D-1 0.11824 50 1D+2 0.20546 51 1D-2 0.08453 52 17 O 1S 1.87349 53 1PX 1.62830 54 1PY 1.45722 55 1PZ 1.65126 56 18 H 1S 0.84132 57 19 H 1S 0.82829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.192256 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.102245 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.081889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.836316 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.229817 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.072774 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.850293 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847451 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853539 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.180681 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.497024 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839088 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.855939 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.827461 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633131 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.820208 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610276 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841321 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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.828292 Mulliken charges: 1 1 C -0.192256 2 C -0.102245 3 C -0.081889 4 C 0.163684 5 C -0.229817 6 C -0.072774 7 H 0.149707 8 H 0.152549 9 H 0.146461 10 C -0.180681 11 C -0.497024 12 H 0.160912 13 H 0.144061 14 H 0.172539 15 O -0.633131 16 S 1.179792 17 O -0.610276 18 H 0.158679 19 H 0.171708 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039707 2 C 0.044216 3 C -0.081889 4 C 0.163684 5 C -0.068905 6 C 0.071287 10 C 0.127706 11 C -0.152777 15 O -0.633131 16 S 1.179792 17 O -0.610276 APT charges: 1 1 C -0.192256 2 C -0.102245 3 C -0.081889 4 C 0.163684 5 C -0.229817 6 C -0.072774 7 H 0.149707 8 H 0.152549 9 H 0.146461 10 C -0.180681 11 C -0.497024 12 H 0.160912 13 H 0.144061 14 H 0.172539 15 O -0.633131 16 S 1.179792 17 O -0.610276 18 H 0.158679 19 H 0.171708 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039707 2 C 0.044216 3 C -0.081889 4 C 0.163684 5 C -0.068905 6 C 0.071287 10 C 0.127706 11 C -0.152777 15 O -0.633131 16 S 1.179792 17 O -0.610276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5411 Y= 1.0331 Z= 2.2711 Tot= 2.5530 N-N= 3.390853122963D+02 E-N=-6.067331103554D+02 KE=-3.436347385513D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172744 -0.908193 2 O -1.097822 -1.006255 3 O -1.089232 -0.970368 4 O -1.016556 -1.019436 5 O -0.991413 -1.005676 6 O -0.904192 -0.911514 7 O -0.843428 -0.858511 8 O -0.771603 -0.776980 9 O -0.740990 -0.656189 10 O -0.715150 -0.680909 11 O -0.632540 -0.623660 12 O -0.610599 -0.581262 13 O -0.592963 -0.611138 14 O -0.560359 -0.440254 15 O -0.540454 -0.401597 16 O -0.535834 -0.430776 17 O -0.527903 -0.521538 18 O -0.520714 -0.439843 19 O -0.508503 -0.523186 20 O -0.494770 -0.485799 21 O -0.481810 -0.453111 22 O -0.452535 -0.443080 23 O -0.436665 -0.325579 24 O -0.432547 -0.383055 25 O -0.425677 -0.325531 26 O -0.401937 -0.393152 27 O -0.386403 -0.382169 28 O -0.344209 -0.283131 29 O -0.314372 -0.339844 30 V -0.035584 -0.296475 31 V -0.006670 -0.158662 32 V 0.022319 -0.133093 33 V 0.034337 -0.265891 34 V 0.042089 -0.218086 35 V 0.092777 -0.234626 36 V 0.107189 -0.028274 37 V 0.138790 -0.219468 38 V 0.141810 -0.213871 39 V 0.154865 -0.230799 40 V 0.167550 -0.198395 41 V 0.183608 -0.207005 42 V 0.190308 -0.207073 43 V 0.195599 -0.214645 44 V 0.207270 -0.222662 45 V 0.209798 -0.235016 46 V 0.214070 -0.241668 47 V 0.217009 -0.235056 48 V 0.218437 -0.259711 49 V 0.223479 -0.217470 50 V 0.224079 -0.227541 51 V 0.225709 -0.230594 52 V 0.233220 -0.242183 53 V 0.293084 -0.060230 54 V 0.302375 -0.120627 55 V 0.307789 -0.092589 56 V 0.313976 -0.102234 57 V 0.344255 -0.039812 Total kinetic energy from orbitals=-3.436347385513D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.951 -7.315 124.760 -23.916 1.033 46.616 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 0.000002294 -0.000014564 0.000003939 2 6 -0.000010146 0.000011046 0.000004063 3 6 0.000001179 -0.000007624 -0.000009155 4 6 0.000000774 0.000013990 -0.000000915 5 6 -0.000005586 -0.000007629 0.000005991 6 6 0.000005013 0.000011009 -0.000006562 7 1 0.000000948 -0.000003753 -0.000002251 8 1 -0.000000188 0.000003065 -0.000000823 9 1 0.000001130 -0.000002605 -0.000002134 10 6 0.003669580 0.001934652 0.001994354 11 6 0.002834428 -0.000507904 0.003651659 12 1 0.000001633 0.000000629 -0.000003044 13 1 -0.000000513 -0.000002383 0.000002184 14 1 0.000001762 0.000003145 0.000001597 15 8 -0.003663208 -0.001926231 -0.001994568 16 16 -0.002841298 0.000490297 -0.003624325 17 8 -0.000001656 0.000000895 -0.000025357 18 1 0.000000389 -0.000003382 -0.000000615 19 1 0.000003464 0.000007343 0.000005961 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669580 RMS 0.001223824 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011303604 RMS 0.002424172 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 --- -0.00251 0.00240 0.00417 0.00797 0.00996 Eigenvalues --- 0.01228 0.01818 0.01847 0.02218 0.02274 Eigenvalues --- 0.02365 0.02443 0.02823 0.02938 0.03044 Eigenvalues --- 0.03411 0.05168 0.06842 0.08139 0.08372 Eigenvalues --- 0.09194 0.10375 0.10778 0.10933 0.11140 Eigenvalues --- 0.11254 0.12400 0.14689 0.14833 0.16460 Eigenvalues --- 0.17348 0.23043 0.25882 0.26225 0.26557 Eigenvalues --- 0.26764 0.27379 0.27480 0.27788 0.28010 Eigenvalues --- 0.34818 0.39473 0.40788 0.44435 0.46043 Eigenvalues --- 0.49889 0.59901 0.65263 0.70647 0.71479 Eigenvalues --- 0.83102 Eigenvectors required to have negative eigenvalues: R14 D22 D27 D19 D29 1 0.74162 -0.27775 0.27453 -0.21266 0.19279 D14 A22 R19 D20 D25 1 -0.16247 0.15026 0.14747 -0.13660 0.12526 RFO step: Lambda0=4.574076005D-03 Lambda=-1.46379772D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.499 Iteration 1 RMS(Cart)= 0.06695585 RMS(Int)= 0.00830237 Iteration 2 RMS(Cart)= 0.02157310 RMS(Int)= 0.00048299 Iteration 3 RMS(Cart)= 0.00014118 RMS(Int)= 0.00047420 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00047420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55093 -0.00017 0.00000 0.00324 0.00327 2.55421 R2 2.74699 -0.00042 0.00000 -0.00457 -0.00449 2.74249 R3 2.05629 0.00000 0.00000 -0.00043 -0.00043 2.05586 R4 2.77148 0.00023 0.00000 -0.00664 -0.00668 2.76480 R5 2.06069 0.00000 0.00000 -0.00003 -0.00003 2.06066 R6 2.78497 0.00159 0.00000 -0.01222 -0.01229 2.77268 R7 2.55986 0.00169 0.00000 0.01251 0.01251 2.57237 R8 2.77076 0.00014 0.00000 -0.00447 -0.00450 2.76626 R9 2.57297 -0.00035 0.00000 0.01052 0.01052 2.58349 R10 2.55202 -0.00025 0.00000 0.00303 0.00307 2.55509 R11 2.05978 0.00000 0.00000 -0.00050 -0.00050 2.05928 R12 2.05973 0.00000 0.00000 0.00016 0.00016 2.05989 R13 2.04565 0.00000 0.00000 0.00039 0.00039 2.04604 R14 4.31822 0.00701 0.00000 -0.27830 -0.27859 4.03963 R15 2.04685 0.00016 0.00000 0.00087 0.00155 2.04840 R16 2.04743 0.00000 0.00000 -0.00016 -0.00016 2.04727 R17 2.04552 -0.00001 0.00000 0.00008 0.00008 2.04560 R18 2.71070 -0.00049 0.00000 0.01538 0.01538 2.72608 R19 4.11355 0.00120 0.00000 -0.00516 -0.00521 4.10834 R20 2.68484 0.00001 0.00000 0.00443 0.00443 2.68927 A1 2.10096 0.00001 0.00000 -0.00169 -0.00181 2.09915 A2 2.12921 -0.00001 0.00000 -0.00075 -0.00069 2.12852 A3 2.05300 0.00000 0.00000 0.00244 0.00250 2.05549 A4 2.12772 0.00066 0.00000 -0.00176 -0.00201 2.12571 A5 2.11997 -0.00033 0.00000 -0.00101 -0.00090 2.11907 A6 2.03550 -0.00033 0.00000 0.00276 0.00287 2.03836 A7 2.05367 -0.00083 0.00000 0.00493 0.00443 2.05809 A8 2.10154 -0.00362 0.00000 0.00018 0.00022 2.10176 A9 2.12442 0.00456 0.00000 -0.00747 -0.00741 2.11701 A10 2.04834 -0.00022 0.00000 0.00073 0.00025 2.04859 A11 2.13090 0.00201 0.00000 -0.00305 -0.00301 2.12788 A12 2.10037 -0.00166 0.00000 -0.00004 0.00001 2.10038 A13 2.12604 0.00044 0.00000 -0.00084 -0.00106 2.12497 A14 2.03788 -0.00022 0.00000 0.00179 0.00190 2.03977 A15 2.11927 -0.00023 0.00000 -0.00095 -0.00084 2.11843 A16 2.10924 -0.00008 0.00000 -0.00004 -0.00015 2.10909 A17 2.05010 0.00004 0.00000 0.00156 0.00162 2.05172 A18 2.12384 0.00004 0.00000 -0.00152 -0.00146 2.12238 A19 2.14053 -0.00098 0.00000 -0.00035 -0.00113 2.13940 A20 1.67127 0.01130 0.00000 0.01411 0.01409 1.68537 A21 2.17405 -0.00091 0.00000 -0.00458 -0.00495 2.16910 A22 1.84100 -0.00838 0.00000 -0.09597 -0.09624 1.74476 A23 1.96776 0.00180 0.00000 0.00327 0.00360 1.97136 A24 2.15202 -0.00001 0.00000 -0.00239 -0.00281 2.14921 A25 2.13093 0.00000 0.00000 -0.00695 -0.00737 2.12356 A26 1.96786 0.00000 0.00000 -0.00339 -0.00383 1.96403 A27 2.09471 0.00779 0.00000 0.02868 0.02707 2.12178 A28 1.99036 0.00506 0.00000 -0.01016 -0.00777 1.98259 A29 2.31164 -0.00005 0.00000 -0.01781 -0.01781 2.29383 D1 0.01266 -0.00050 0.00000 0.00652 0.00646 0.01912 D2 -3.13184 0.00003 0.00000 -0.00016 -0.00016 -3.13201 D3 -3.13519 -0.00045 0.00000 0.00673 0.00666 -3.12853 D4 0.00349 0.00008 0.00000 0.00005 0.00004 0.00353 D5 -0.00980 -0.00044 0.00000 0.01835 0.01828 0.00848 D6 3.12822 0.00015 0.00000 0.01914 0.01911 -3.13586 D7 3.13777 -0.00049 0.00000 0.01816 0.01810 -3.12731 D8 -0.00739 0.00010 0.00000 0.01895 0.01893 0.01154 D9 0.00585 0.00133 0.00000 -0.04807 -0.04810 -0.04225 D10 -3.04664 -0.00021 0.00000 -0.01824 -0.01814 -3.06478 D11 -3.13296 0.00083 0.00000 -0.04169 -0.04176 3.10846 D12 0.09773 -0.00071 0.00000 -0.01187 -0.01180 0.08593 D13 -0.02623 -0.00123 0.00000 0.06401 0.06407 0.03784 D14 -3.07723 -0.00275 0.00000 0.09386 0.09389 -2.98334 D15 3.02502 -0.00012 0.00000 0.03419 0.03426 3.05928 D16 -0.02598 -0.00164 0.00000 0.06404 0.06408 0.03810 D17 0.07182 -0.00271 0.00000 0.03081 0.03082 0.10265 D18 2.03586 -0.00521 0.00000 -0.07846 -0.07832 1.95754 D19 -3.02233 -0.00024 0.00000 0.07722 0.07712 -2.94520 D20 -2.97699 -0.00401 0.00000 0.06121 0.06118 -2.91581 D21 -1.01295 -0.00651 0.00000 -0.04806 -0.04796 -1.06091 D22 0.21205 -0.00154 0.00000 0.10761 0.10748 0.31953 D23 0.03004 0.00038 0.00000 -0.04261 -0.04253 -0.01249 D24 -3.11430 -0.00012 0.00000 -0.04338 -0.04336 3.12553 D25 3.08271 0.00207 0.00000 -0.07208 -0.07203 3.01068 D26 -0.06163 0.00157 0.00000 -0.07285 -0.07285 -0.13448 D27 -0.33882 0.00082 0.00000 -0.09676 -0.09669 -0.43552 D28 3.09318 0.00083 0.00000 -0.04030 -0.04035 3.05283 D29 2.89601 -0.00082 0.00000 -0.06606 -0.06601 2.83000 D30 0.04483 -0.00081 0.00000 -0.00961 -0.00967 0.03516 D31 -0.01231 0.00048 0.00000 0.00101 0.00099 -0.01132 D32 3.13300 -0.00014 0.00000 0.00018 0.00013 3.13313 D33 3.13215 0.00100 0.00000 0.00182 0.00185 3.13400 D34 -0.00571 0.00038 0.00000 0.00098 0.00098 -0.00473 D35 0.69073 -0.00065 0.00000 0.03668 0.03630 0.72703 D36 2.89317 0.00025 0.00000 0.01075 0.01182 2.90499 D37 -1.80759 0.00023 0.00000 -0.01617 -0.01805 -1.82564 D38 -2.34461 -0.00025 0.00000 -0.03647 -0.03458 -2.37919 Item Value Threshold Converged? Maximum Force 0.011304 0.000450 NO RMS Force 0.002424 0.000300 NO Maximum Displacement 0.204958 0.001800 NO RMS Displacement 0.069347 0.001200 NO Predicted change in Energy= 1.519392D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786808 0.023125 -0.794004 2 6 0 1.994691 1.090805 -0.550058 3 6 0 0.826177 0.999652 0.325630 4 6 0 0.498124 -0.310310 0.899367 5 6 0 1.396236 -1.424305 0.590754 6 6 0 2.479613 -1.266080 -0.202603 7 1 0 0.105815 2.979272 -0.092249 8 1 0 3.663110 0.090828 -1.435151 9 1 0 2.203035 2.065806 -0.991712 10 6 0 -0.003178 2.067720 0.481747 11 6 0 -0.669042 -0.531236 1.576077 12 1 0 1.153463 -2.389925 1.033631 13 1 0 3.151142 -2.095537 -0.424534 14 1 0 -1.224660 0.255986 2.071315 15 8 0 -1.694811 1.209724 -0.504097 16 16 0 -2.072591 -0.166791 -0.295470 17 8 0 -1.922064 -1.319349 -1.116548 18 1 0 -0.777863 2.133898 1.237038 19 1 0 -0.944427 -1.517410 1.927358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351628 0.000000 3 C 2.459931 1.463067 0.000000 4 C 2.866489 2.510710 1.467239 0.000000 5 C 2.438504 2.825842 2.504162 1.463842 0.000000 6 C 1.451266 2.431209 2.854194 2.460515 1.352094 7 H 4.052036 2.709936 2.147660 3.458115 4.639308 8 H 1.087914 2.137045 3.460419 3.953229 3.396857 9 H 2.133641 1.090455 2.183532 3.482646 3.916120 10 C 3.686724 2.451625 1.361239 2.465915 3.763573 11 C 4.226997 3.774513 2.478490 1.367122 2.456381 12 H 3.439604 3.915510 3.478162 2.184558 1.089725 13 H 2.181278 3.392036 3.943146 3.460961 2.135663 14 H 4.935196 4.234707 2.793991 2.159199 3.447396 15 O 4.645102 3.691704 2.662321 3.014826 4.206112 16 S 4.888596 4.264874 3.185783 2.838453 3.794667 17 O 4.907112 4.633651 3.874335 3.307474 3.733230 18 H 4.613824 3.459597 2.165669 2.777826 4.219621 19 H 4.868386 4.645298 3.469318 2.143551 2.697014 6 7 8 9 10 6 C 0.000000 7 H 4.865194 0.000000 8 H 2.181980 4.775023 0.000000 9 H 3.435207 2.458005 2.495795 0.000000 10 C 4.212696 1.082718 4.585222 2.653009 0.000000 11 C 3.690221 3.963254 5.312438 4.646180 2.897500 12 H 2.133068 5.585110 4.306663 5.005712 4.638210 13 H 1.090047 5.927742 2.462448 4.305505 5.301300 14 H 4.605327 3.723904 6.017714 4.940311 2.702060 15 O 4.862748 2.557963 5.552126 4.020428 2.137678 16 S 4.683976 3.832032 5.853504 4.873420 3.143180 17 O 4.495875 4.862060 5.769252 5.337724 4.208196 18 H 4.923776 1.806253 5.571083 3.722595 1.083966 19 H 4.040292 5.040037 5.926407 5.591683 3.978555 11 12 13 14 15 11 C 0.000000 12 H 2.659040 0.000000 13 H 4.587297 2.490709 0.000000 14 H 1.083370 3.705820 5.559368 0.000000 15 O 2.900046 4.840944 5.866373 2.786288 0.000000 16 S 2.367586 4.137180 5.569929 2.549393 1.442579 17 O 3.072689 3.902341 5.178684 3.623607 2.612078 18 H 2.688815 4.923044 6.007164 2.102902 2.174038 19 H 1.082485 2.441551 4.758079 1.801163 3.729920 16 17 18 19 16 S 0.000000 17 O 1.423102 0.000000 18 H 3.052552 4.332838 0.000000 19 H 2.835118 3.203181 3.719722 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 2.768518 0.139525 -0.797763 2 6 0 1.935275 1.165840 -0.516191 3 6 0 0.775332 0.998977 0.359741 4 6 0 0.502746 -0.341271 0.890985 5 6 0 1.443464 -1.407446 0.542915 6 6 0 2.516018 -1.179735 -0.248246 7 1 0 -0.025827 2.960627 0.009713 8 1 0 3.638487 0.263494 -1.439122 9 1 0 2.102298 2.162421 -0.926095 10 6 0 -0.095530 2.027065 0.553663 11 6 0 -0.651538 -0.631142 1.563762 12 1 0 1.241667 -2.396085 0.954461 13 1 0 3.219304 -1.973730 -0.499569 14 1 0 -1.236077 0.116369 2.086478 15 8 0 -1.755781 1.134458 -0.454546 16 16 0 -2.077033 -0.262266 -0.290249 17 8 0 -1.884055 -1.380237 -1.149387 18 1 0 -0.868827 2.037140 1.313198 19 1 0 -0.885508 -1.638614 1.883188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6429124 0.8022185 0.6844334 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3979510586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_3\Ex_3_endo_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999662 -0.021889 0.000875 -0.013973 Ang= -2.98 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) = -0.549610893194E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101368 -0.000637661 0.000040860 2 6 -0.000382832 0.000244215 0.000638643 3 6 0.001535755 -0.002341920 0.000109173 4 6 0.001667527 0.000521537 -0.001709764 5 6 -0.000448961 0.000112386 0.000148584 6 6 0.000392066 0.000396658 -0.000208735 7 1 0.000620138 0.000327563 0.000164722 8 1 -0.000024017 -0.000012827 0.000004687 9 1 0.000018347 -0.000002634 0.000044643 10 6 0.000080428 0.002226890 0.000774201 11 6 0.000107442 0.000231437 0.002550021 12 1 -0.000072091 -0.000004192 -0.000089771 13 1 -0.000022610 0.000009462 -0.000031234 14 1 -0.000057287 0.000031642 -0.000058509 15 8 -0.002504312 0.000652484 -0.001310942 16 16 -0.001273476 -0.001552527 -0.001452656 17 8 0.000105557 -0.000150857 0.000070726 18 1 0.000184547 -0.000059924 0.000334394 19 1 -0.000027589 0.000008266 -0.000019043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002550021 RMS 0.000867336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004173804 RMS 0.000964316 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00789 0.00238 0.00516 0.00798 0.00997 Eigenvalues --- 0.01226 0.01819 0.01848 0.02218 0.02274 Eigenvalues --- 0.02367 0.02458 0.02830 0.02968 0.03044 Eigenvalues --- 0.03418 0.05170 0.06837 0.08144 0.08346 Eigenvalues --- 0.09180 0.10375 0.10777 0.10933 0.11140 Eigenvalues --- 0.11254 0.12386 0.14688 0.14826 0.16449 Eigenvalues --- 0.17335 0.23024 0.25848 0.26224 0.26556 Eigenvalues --- 0.26762 0.27360 0.27478 0.27785 0.28010 Eigenvalues --- 0.34796 0.39469 0.40778 0.44415 0.46017 Eigenvalues --- 0.49888 0.59889 0.65257 0.70642 0.71475 Eigenvalues --- 0.83080 Eigenvectors required to have negative eigenvalues: R14 D22 D27 D19 D29 1 -0.73522 0.30480 -0.29859 0.23623 -0.21917 R19 D14 D20 A22 D25 1 -0.16632 0.14410 0.12624 -0.11475 -0.11115 RFO step: Lambda0=1.167440861D-03 Lambda=-2.29699422D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04829067 RMS(Int)= 0.00518794 Iteration 2 RMS(Cart)= 0.01270101 RMS(Int)= 0.00039023 Iteration 3 RMS(Cart)= 0.00004347 RMS(Int)= 0.00038835 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55421 0.00032 0.00000 0.00546 0.00545 2.55966 R2 2.74249 -0.00053 0.00000 -0.00754 -0.00756 2.73494 R3 2.05586 -0.00002 0.00000 -0.00048 -0.00048 2.05538 R4 2.76480 -0.00040 0.00000 -0.00994 -0.00993 2.75486 R5 2.06066 -0.00002 0.00000 -0.00017 -0.00017 2.06050 R6 2.77268 -0.00076 0.00000 -0.02166 -0.02164 2.75104 R7 2.57237 0.00267 0.00000 0.02105 0.02105 2.59342 R8 2.76626 -0.00024 0.00000 -0.00896 -0.00895 2.75731 R9 2.58349 0.00116 0.00000 0.02061 0.02061 2.60410 R10 2.55509 0.00018 0.00000 0.00539 0.00538 2.56047 R11 2.05928 -0.00002 0.00000 -0.00062 -0.00062 2.05866 R12 2.05989 -0.00001 0.00000 0.00024 0.00024 2.06013 R13 2.04604 0.00025 0.00000 0.00199 0.00199 2.04803 R14 4.03963 0.00374 0.00000 -0.24679 -0.24684 3.79278 R15 2.04840 0.00005 0.00000 0.00121 0.00144 2.04983 R16 2.04727 0.00003 0.00000 0.00151 0.00151 2.04878 R17 2.04560 -0.00001 0.00000 0.00109 0.00109 2.04669 R18 2.72608 0.00173 0.00000 0.02828 0.02828 2.75436 R19 4.10834 0.00084 0.00000 -0.06555 -0.06561 4.04272 R20 2.68927 0.00009 0.00000 0.00928 0.00928 2.69855 A1 2.09915 -0.00009 0.00000 -0.00220 -0.00225 2.09690 A2 2.12852 0.00005 0.00000 -0.00143 -0.00141 2.12712 A3 2.05549 0.00003 0.00000 0.00362 0.00364 2.05914 A4 2.12571 0.00014 0.00000 -0.00304 -0.00307 2.12264 A5 2.11907 -0.00006 0.00000 -0.00168 -0.00167 2.11740 A6 2.03836 -0.00008 0.00000 0.00468 0.00469 2.04305 A7 2.05809 -0.00009 0.00000 0.00455 0.00438 2.06247 A8 2.10176 -0.00069 0.00000 -0.00017 -0.00032 2.10144 A9 2.11701 0.00083 0.00000 -0.00771 -0.00784 2.10917 A10 2.04859 0.00020 0.00000 0.00388 0.00377 2.05236 A11 2.12788 -0.00009 0.00000 -0.00914 -0.00923 2.11865 A12 2.10038 -0.00004 0.00000 0.00245 0.00235 2.10273 A13 2.12497 0.00001 0.00000 -0.00355 -0.00356 2.12141 A14 2.03977 -0.00002 0.00000 0.00408 0.00409 2.04386 A15 2.11843 0.00001 0.00000 -0.00053 -0.00052 2.11791 A16 2.10909 -0.00015 0.00000 -0.00073 -0.00078 2.10831 A17 2.05172 0.00007 0.00000 0.00290 0.00292 2.05463 A18 2.12238 0.00009 0.00000 -0.00217 -0.00215 2.12023 A19 2.13940 -0.00023 0.00000 -0.00947 -0.00989 2.12951 A20 1.68537 0.00417 0.00000 0.03846 0.03868 1.72404 A21 2.16910 -0.00057 0.00000 -0.00648 -0.00793 2.16117 A22 1.74476 -0.00245 0.00000 -0.04967 -0.04954 1.69522 A23 1.97136 0.00071 0.00000 0.01014 0.00940 1.98076 A24 2.14921 0.00000 0.00000 -0.00883 -0.00998 2.13923 A25 2.12356 0.00003 0.00000 -0.01198 -0.01313 2.11043 A26 1.96403 0.00000 0.00000 -0.00444 -0.00569 1.95834 A27 2.12178 0.00243 0.00000 0.00782 0.00652 2.12830 A28 1.98259 0.00182 0.00000 0.01857 0.02021 2.00281 A29 2.29383 0.00023 0.00000 -0.03279 -0.03279 2.26104 D1 0.01912 -0.00020 0.00000 0.00724 0.00723 0.02634 D2 -3.13201 0.00006 0.00000 0.00197 0.00200 -3.13001 D3 -3.12853 -0.00022 0.00000 0.00534 0.00530 -3.12324 D4 0.00353 0.00004 0.00000 0.00007 0.00007 0.00360 D5 0.00848 -0.00020 0.00000 0.00801 0.00795 0.01643 D6 -3.13586 0.00001 0.00000 0.00726 0.00720 -3.12866 D7 -3.12731 -0.00019 0.00000 0.00985 0.00983 -3.11748 D8 0.01154 0.00003 0.00000 0.00910 0.00908 0.02061 D9 -0.04225 0.00062 0.00000 -0.02742 -0.02745 -0.06969 D10 -3.06478 0.00008 0.00000 0.00431 0.00442 -3.06036 D11 3.10846 0.00037 0.00000 -0.02235 -0.02240 3.08606 D12 0.08593 -0.00017 0.00000 0.00938 0.00946 0.09539 D13 0.03784 -0.00063 0.00000 0.03191 0.03197 0.06981 D14 -2.98334 -0.00136 0.00000 0.05826 0.05824 -2.92510 D15 3.05928 -0.00020 0.00000 0.00043 0.00051 3.05978 D16 0.03810 -0.00092 0.00000 0.02678 0.02678 0.06487 D17 0.10265 -0.00134 0.00000 0.02202 0.02214 0.12479 D18 1.95754 -0.00149 0.00000 -0.01486 -0.01480 1.94275 D19 -2.94520 -0.00019 0.00000 0.10331 0.10326 -2.84194 D20 -2.91581 -0.00183 0.00000 0.05397 0.05400 -2.86181 D21 -1.06091 -0.00199 0.00000 0.01709 0.01707 -1.04385 D22 0.31953 -0.00068 0.00000 0.13526 0.13513 0.45465 D23 -0.01249 0.00026 0.00000 -0.01806 -0.01799 -0.03049 D24 3.12553 0.00004 0.00000 -0.01814 -0.01811 3.10742 D25 3.01068 0.00097 0.00000 -0.04481 -0.04485 2.96583 D26 -0.13448 0.00075 0.00000 -0.04490 -0.04497 -0.17945 D27 -0.43552 0.00045 0.00000 -0.11257 -0.11232 -0.54783 D28 3.05283 0.00035 0.00000 -0.02016 -0.02032 3.03251 D29 2.83000 -0.00031 0.00000 -0.08552 -0.08536 2.74463 D30 0.03516 -0.00040 0.00000 0.00689 0.00663 0.04179 D31 -0.01132 0.00016 0.00000 -0.00215 -0.00220 -0.01353 D32 3.13313 -0.00006 0.00000 -0.00138 -0.00143 3.13170 D33 3.13400 0.00039 0.00000 -0.00207 -0.00209 3.13191 D34 -0.00473 0.00017 0.00000 -0.00130 -0.00132 -0.00605 D35 0.72703 -0.00060 0.00000 -0.05797 -0.05697 0.67006 D36 2.90499 -0.00026 0.00000 -0.06962 -0.06990 2.83509 D37 -1.82564 0.00022 0.00000 0.07325 0.07299 -1.75264 D38 -2.37919 0.00008 0.00000 0.04371 0.04397 -2.33522 Item Value Threshold Converged? Maximum Force 0.004174 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.213202 0.001800 NO RMS Displacement 0.053489 0.001200 NO Predicted change in Energy= 5.403546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.771661 0.011603 -0.802734 2 6 0 1.966248 1.075262 -0.568975 3 6 0 0.817184 0.982332 0.323340 4 6 0 0.496555 -0.316207 0.898064 5 6 0 1.402290 -1.423921 0.612395 6 6 0 2.484731 -1.266444 -0.187227 7 1 0 0.041852 2.934929 -0.146837 8 1 0 3.639698 0.080708 -1.454454 9 1 0 2.158331 2.044006 -1.031078 10 6 0 -0.037012 2.046560 0.468908 11 6 0 -0.702557 -0.541244 1.538737 12 1 0 1.172873 -2.384105 1.073051 13 1 0 3.165810 -2.092537 -0.392610 14 1 0 -1.228036 0.235151 2.083255 15 8 0 -1.654681 1.265697 -0.426453 16 16 0 -2.023155 -0.135493 -0.267314 17 8 0 -1.809242 -1.237774 -1.149606 18 1 0 -0.736757 2.151129 1.291132 19 1 0 -0.976216 -1.533782 1.874898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354512 0.000000 3 C 2.455675 1.457810 0.000000 4 C 2.859420 2.499678 1.455787 0.000000 5 C 2.436903 2.821277 2.493182 1.459108 0.000000 6 C 1.447267 2.428609 2.845766 2.456349 1.354943 7 H 4.053134 2.709218 2.152868 3.445063 4.628909 8 H 1.087659 2.138608 3.455440 3.946040 3.397317 9 H 2.135176 1.090367 2.181806 3.471844 3.911409 10 C 3.694154 2.456354 1.372379 2.459988 3.759844 11 C 4.225910 3.765376 2.471453 1.378031 2.463252 12 H 3.437166 3.910615 3.467200 2.182711 1.089398 13 H 2.179670 3.391903 3.934901 3.456315 2.137073 14 H 4.937255 4.235984 2.799733 2.163998 3.440141 15 O 4.615934 3.628734 2.598577 2.980702 4.202181 16 S 4.826860 4.179984 3.109008 2.782032 3.763989 17 O 4.760876 4.465601 3.741196 3.218530 3.667865 18 H 4.612033 3.453075 2.171967 2.786272 4.221042 19 H 4.858447 4.630089 3.457520 2.146100 2.695047 6 7 8 9 10 6 C 0.000000 7 H 4.860126 0.000000 8 H 2.180512 4.775033 0.000000 9 H 3.431866 2.460713 2.495644 0.000000 10 C 4.214937 1.083771 4.591524 2.658852 0.000000 11 C 3.696440 3.934346 5.310479 4.633804 2.878231 12 H 2.135050 5.573101 4.306833 5.000665 4.632451 13 H 1.090175 5.924098 2.464767 4.305072 5.304000 14 H 4.603750 3.724879 6.019475 4.943532 2.702935 15 O 4.858364 2.396402 5.521905 3.938324 2.007055 16 S 4.648280 3.702196 5.789988 4.776859 3.041076 17 O 4.400591 4.673707 5.614470 5.150317 4.067829 18 H 4.923752 1.813375 5.565811 3.712906 1.084726 19 H 4.037571 5.009316 5.915896 5.574105 3.959515 11 12 13 14 15 11 C 0.000000 12 H 2.670250 0.000000 13 H 4.593568 2.490978 0.000000 14 H 1.084167 3.693965 5.554631 0.000000 15 O 2.834352 4.854341 5.875034 2.746395 0.000000 16 S 2.273859 4.131275 5.547169 2.508937 1.457543 17 O 2.989497 3.891952 5.104391 3.599819 2.610403 18 H 2.703951 4.925707 6.006140 2.130677 2.139316 19 H 1.083063 2.446342 4.755016 1.798875 3.686952 16 17 18 19 16 S 0.000000 17 O 1.428013 0.000000 18 H 3.051593 4.311855 0.000000 19 H 2.764121 3.151059 3.738542 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 2.745094 0.224572 -0.771741 2 6 0 1.860264 1.211856 -0.494162 3 6 0 0.714382 0.987996 0.378795 4 6 0 0.487611 -0.358514 0.883573 5 6 0 1.476198 -1.379536 0.553111 6 6 0 2.550064 -1.101100 -0.224806 7 1 0 -0.201618 2.898800 -0.001487 8 1 0 3.610631 0.391446 -1.408923 9 1 0 1.982725 2.214578 -0.904592 10 6 0 -0.218436 1.976716 0.567756 11 6 0 -0.696260 -0.704809 1.497983 12 1 0 1.315877 -2.376443 0.962090 13 1 0 3.292853 -1.862515 -0.463539 14 1 0 -1.282851 0.001381 2.074718 15 8 0 -1.765759 1.124164 -0.384722 16 16 0 -2.029237 -0.306903 -0.300705 17 8 0 -1.726176 -1.343618 -1.234834 18 1 0 -0.930553 1.986641 1.385938 19 1 0 -0.897280 -1.730875 1.780483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6712829 0.8247871 0.7041976 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3849439641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_3\Ex_3_endo_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 -0.013593 0.007070 -0.015033 Ang= -2.46 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) = -0.606231319858E-02 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000586591 -0.002745099 0.000384857 2 6 -0.001939865 0.001222201 0.002244670 3 6 0.005751096 -0.008728813 -0.001092243 4 6 0.007795574 0.002471008 -0.004775744 5 6 -0.002037936 0.001152215 0.001454260 6 6 0.001649405 0.001711398 -0.001384867 7 1 0.000987453 0.000992579 0.000394138 8 1 -0.000031857 -0.000009605 0.000002597 9 1 0.000051419 0.000001731 0.000061661 10 6 -0.011257137 0.002417145 -0.003721057 11 6 -0.008111698 0.000520419 -0.001083251 12 1 -0.000136160 -0.000043420 -0.000202598 13 1 -0.000069691 -0.000012840 -0.000088710 14 1 0.000601314 0.000118175 0.001286463 15 8 0.006110826 0.008507950 0.001658674 16 16 -0.001036125 -0.006976297 0.003369007 17 8 0.000323969 -0.000824918 -0.000476841 18 1 0.000624526 0.000438117 0.001539267 19 1 0.000138297 -0.000211945 0.000429715 ------------------------------------------------------------------- Cartesian Forces: Max 0.011257137 RMS 0.003322699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007995409 RMS 0.002243323 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03881 0.00481 0.00511 0.00810 0.00997 Eigenvalues --- 0.01234 0.01829 0.01895 0.02225 0.02284 Eigenvalues --- 0.02366 0.02448 0.02834 0.03015 0.03044 Eigenvalues --- 0.03465 0.05157 0.06845 0.08158 0.08275 Eigenvalues --- 0.09145 0.10375 0.10777 0.10933 0.11139 Eigenvalues --- 0.11254 0.12365 0.14687 0.14814 0.16423 Eigenvalues --- 0.17308 0.22984 0.25797 0.26222 0.26555 Eigenvalues --- 0.26759 0.27325 0.27475 0.27776 0.28010 Eigenvalues --- 0.34390 0.39457 0.40761 0.44357 0.45728 Eigenvalues --- 0.49884 0.59823 0.65250 0.70631 0.71460 Eigenvalues --- 0.83031 Eigenvectors required to have negative eigenvalues: R14 D22 D27 D19 D29 1 0.71885 -0.31384 0.30587 -0.26108 0.24124 R19 R18 A29 D14 R9 1 0.15918 -0.12764 0.12729 -0.10439 -0.10273 RFO step: Lambda0=2.698233789D-03 Lambda=-1.17775880D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04518738 RMS(Int)= 0.00073506 Iteration 2 RMS(Cart)= 0.00112087 RMS(Int)= 0.00017704 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00017704 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55966 0.00164 0.00000 -0.00190 -0.00189 2.55776 R2 2.73494 -0.00157 0.00000 0.00269 0.00271 2.73765 R3 2.05538 -0.00003 0.00000 0.00029 0.00029 2.05567 R4 2.75486 -0.00206 0.00000 0.00379 0.00377 2.75864 R5 2.06050 -0.00002 0.00000 0.00003 0.00003 2.06052 R6 2.75104 -0.00519 0.00000 0.00887 0.00884 2.75988 R7 2.59342 0.00647 0.00000 -0.00775 -0.00775 2.58567 R8 2.75731 -0.00173 0.00000 0.00309 0.00308 2.76039 R9 2.60410 0.00664 0.00000 -0.00792 -0.00792 2.59618 R10 2.56047 0.00152 0.00000 -0.00195 -0.00193 2.55854 R11 2.05866 -0.00002 0.00000 0.00031 0.00031 2.05897 R12 2.06013 -0.00002 0.00000 -0.00017 -0.00017 2.05996 R13 2.04803 0.00066 0.00000 -0.00058 -0.00058 2.04745 R14 3.79278 -0.00617 0.00000 0.19492 0.19508 3.98786 R15 2.04983 0.00081 0.00000 -0.00101 -0.00076 2.04907 R16 2.04878 0.00044 0.00000 -0.00087 -0.00087 2.04790 R17 2.04669 0.00029 0.00000 -0.00083 -0.00083 2.04586 R18 2.75436 0.00800 0.00000 -0.01129 -0.01129 2.74307 R19 4.04272 -0.00046 0.00000 0.03572 0.03544 4.07817 R20 2.69855 0.00098 0.00000 -0.00457 -0.00457 2.69398 A1 2.09690 -0.00042 0.00000 0.00147 0.00142 2.09832 A2 2.12712 0.00021 0.00000 0.00023 0.00026 2.12737 A3 2.05914 0.00021 0.00000 -0.00170 -0.00167 2.05746 A4 2.12264 -0.00062 0.00000 0.00156 0.00147 2.12411 A5 2.11740 0.00030 0.00000 0.00039 0.00043 2.11784 A6 2.04305 0.00032 0.00000 -0.00190 -0.00186 2.04120 A7 2.06247 0.00109 0.00000 -0.00202 -0.00224 2.06024 A8 2.10144 0.00343 0.00000 0.00094 0.00091 2.10236 A9 2.10917 -0.00461 0.00000 0.00432 0.00430 2.11347 A10 2.05236 0.00099 0.00000 0.00011 -0.00009 2.05226 A11 2.11865 -0.00315 0.00000 0.00324 0.00321 2.12186 A12 2.10273 0.00206 0.00000 -0.00026 -0.00028 2.10245 A13 2.12141 -0.00062 0.00000 0.00105 0.00097 2.12238 A14 2.04386 0.00031 0.00000 -0.00142 -0.00138 2.04248 A15 2.11791 0.00032 0.00000 0.00037 0.00041 2.11832 A16 2.10831 -0.00045 0.00000 0.00020 0.00015 2.10847 A17 2.05463 0.00022 0.00000 -0.00110 -0.00107 2.05356 A18 2.12023 0.00023 0.00000 0.00090 0.00092 2.12115 A19 2.12951 0.00028 0.00000 0.00259 0.00242 2.13193 A20 1.72404 -0.00722 0.00000 -0.01485 -0.01509 1.70895 A21 2.16117 0.00017 0.00000 0.00318 0.00285 2.16403 A22 1.69522 0.00578 0.00000 0.05740 0.05733 1.75255 A23 1.98076 -0.00049 0.00000 -0.00131 -0.00127 1.97950 A24 2.13923 -0.00045 0.00000 0.00465 0.00426 2.14349 A25 2.11043 -0.00009 0.00000 0.00834 0.00795 2.11838 A26 1.95834 -0.00001 0.00000 0.00579 0.00537 1.96371 A27 2.12830 -0.00387 0.00000 -0.00921 -0.00988 2.11841 A28 2.00281 -0.00315 0.00000 -0.00482 -0.00391 1.99889 A29 2.26104 0.00012 0.00000 0.01716 0.01716 2.27820 D1 0.02634 0.00029 0.00000 -0.00482 -0.00485 0.02150 D2 -3.13001 0.00014 0.00000 -0.00027 -0.00027 -3.13028 D3 -3.12324 0.00013 0.00000 -0.00456 -0.00459 -3.12782 D4 0.00360 -0.00002 0.00000 -0.00001 -0.00001 0.00359 D5 0.01643 0.00011 0.00000 -0.01143 -0.01145 0.00498 D6 -3.12866 -0.00026 0.00000 -0.01168 -0.01169 -3.14035 D7 -3.11748 0.00026 0.00000 -0.01169 -0.01171 -3.12919 D8 0.02061 -0.00011 0.00000 -0.01194 -0.01195 0.00867 D9 -0.06969 -0.00056 0.00000 0.03141 0.03140 -0.03829 D10 -3.06036 0.00055 0.00000 0.00702 0.00706 -3.05330 D11 3.08606 -0.00042 0.00000 0.02702 0.02700 3.11305 D12 0.09539 0.00070 0.00000 0.00264 0.00266 0.09805 D13 0.06981 0.00039 0.00000 -0.04097 -0.04094 0.02887 D14 -2.92510 0.00097 0.00000 -0.06478 -0.06478 -2.98988 D15 3.05978 0.00000 0.00000 -0.01678 -0.01675 3.04303 D16 0.06487 0.00057 0.00000 -0.04058 -0.04059 0.02429 D17 0.12479 0.00101 0.00000 -0.02129 -0.02129 0.10350 D18 1.94275 0.00322 0.00000 0.03948 0.03932 1.98207 D19 -2.84194 0.00138 0.00000 -0.05414 -0.05395 -2.89589 D20 -2.86181 0.00164 0.00000 -0.04578 -0.04580 -2.90761 D21 -1.04385 0.00385 0.00000 0.01499 0.01481 -1.02903 D22 0.45465 0.00200 0.00000 -0.07863 -0.07846 0.37619 D23 -0.03049 0.00008 0.00000 0.02629 0.02632 -0.00417 D24 3.10742 0.00033 0.00000 0.02656 0.02657 3.13399 D25 2.96583 -0.00094 0.00000 0.05018 0.05018 3.01601 D26 -0.17945 -0.00070 0.00000 0.05044 0.05043 -0.12902 D27 -0.54783 -0.00150 0.00000 0.07739 0.07746 -0.47037 D28 3.03251 0.00000 0.00000 0.02385 0.02379 3.05630 D29 2.74463 -0.00081 0.00000 0.05287 0.05292 2.79756 D30 0.04179 0.00070 0.00000 -0.00068 -0.00074 0.04105 D31 -0.01353 -0.00033 0.00000 0.00012 0.00010 -0.01342 D32 3.13170 0.00005 0.00000 0.00038 0.00036 3.13205 D33 3.13191 -0.00059 0.00000 -0.00016 -0.00015 3.13175 D34 -0.00605 -0.00021 0.00000 0.00010 0.00010 -0.00596 D35 0.67006 0.00036 0.00000 0.00083 0.00099 0.67105 D36 2.83509 0.00037 0.00000 0.01529 0.01547 2.85056 D37 -1.75264 0.00005 0.00000 -0.00192 -0.00229 -1.75493 D38 -2.33522 0.00041 0.00000 0.01255 0.01292 -2.32231 Item Value Threshold Converged? Maximum Force 0.007995 0.000450 NO RMS Force 0.002243 0.000300 NO Maximum Displacement 0.131758 0.001800 NO RMS Displacement 0.045146 0.001200 NO Predicted change in Energy= 8.369647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.789219 0.020557 -0.789742 2 6 0 1.994479 1.089149 -0.547896 3 6 0 0.823849 0.993995 0.319060 4 6 0 0.496332 -0.309799 0.889861 5 6 0 1.387239 -1.425862 0.582551 6 6 0 2.476546 -1.267859 -0.205831 7 1 0 0.090719 2.967510 -0.118706 8 1 0 3.669361 0.091049 -1.425130 9 1 0 2.206784 2.064672 -0.986317 10 6 0 -0.019958 2.061227 0.464646 11 6 0 -0.679174 -0.523344 1.568112 12 1 0 1.138389 -2.392665 1.019023 13 1 0 3.145502 -2.099568 -0.427285 14 1 0 -1.210772 0.266921 2.085122 15 8 0 -1.718449 1.217118 -0.460510 16 16 0 -2.063976 -0.180461 -0.274925 17 8 0 -1.852294 -1.307497 -1.121858 18 1 0 -0.769529 2.139404 1.244252 19 1 0 -0.954692 -1.508677 1.922063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353510 0.000000 3 C 2.457580 1.459808 0.000000 4 C 2.861386 2.503726 1.460466 0.000000 5 C 2.437389 2.823461 2.498509 1.460737 0.000000 6 C 1.448700 2.429996 2.850070 2.457573 1.353920 7 H 4.051756 2.708643 2.150321 3.452895 4.634053 8 H 1.087813 2.137983 3.457520 3.948161 3.397040 9 H 2.134543 1.090381 2.182399 3.476176 3.913672 10 C 3.691788 2.455226 1.368280 2.463560 3.762167 11 C 4.229072 3.771742 2.474172 1.373841 2.460880 12 H 3.438098 3.912947 3.472514 2.183404 1.089561 13 H 2.180193 3.392244 3.939192 3.457781 2.136618 14 H 4.932085 4.228767 2.790572 2.162281 3.445707 15 O 4.675385 3.716160 2.668481 3.010023 4.209349 16 S 4.884562 4.261159 3.173594 2.815783 3.767914 17 O 4.839181 4.568479 3.812460 3.249378 3.662457 18 H 4.614253 3.457538 2.169515 2.779675 4.219078 19 H 4.869221 4.641875 3.463553 2.146677 2.699221 6 7 8 9 10 6 C 0.000000 7 H 4.861904 0.000000 8 H 2.180855 4.773620 0.000000 9 H 3.433320 2.458780 2.495370 0.000000 10 C 4.214841 1.083466 4.589546 2.657760 0.000000 11 C 3.695908 3.952740 5.314765 4.642380 2.886557 12 H 2.134507 5.578846 4.306801 5.003070 4.635327 13 H 1.090085 5.924711 2.463518 4.305183 5.303574 14 H 4.604381 3.720741 6.014024 4.934099 2.695090 15 O 4.882412 2.540431 5.588114 4.049972 2.110286 16 S 4.669427 3.817962 5.853874 4.877099 3.122521 17 O 4.424876 4.801801 5.704084 5.278826 4.150030 18 H 4.924345 1.812027 5.570018 3.720143 1.084321 19 H 4.044666 5.029301 5.928296 5.587704 3.967620 11 12 13 14 15 11 C 0.000000 12 H 2.664469 0.000000 13 H 4.592846 2.491228 0.000000 14 H 1.083704 3.705202 5.557840 0.000000 15 O 2.867858 4.835399 5.887235 2.764209 0.000000 16 S 2.330671 4.101621 5.553814 2.549103 1.451571 17 O 3.037605 3.834729 5.107619 3.629747 2.613231 18 H 2.683892 4.922452 6.007527 2.099511 2.158073 19 H 1.082623 2.444976 4.762372 1.801364 3.699992 16 17 18 19 16 S 0.000000 17 O 1.425593 0.000000 18 H 3.060272 4.318794 0.000000 19 H 2.796681 3.179877 3.715132 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 2.774425 0.153281 -0.772579 2 6 0 1.929173 1.176107 -0.505434 3 6 0 0.760442 1.001580 0.351682 4 6 0 0.492120 -0.331801 0.883716 5 6 0 1.435961 -1.395658 0.550360 6 6 0 2.520147 -1.164419 -0.226923 7 1 0 -0.062828 2.950117 -0.034724 8 1 0 3.653115 0.282986 -1.400606 9 1 0 2.097275 2.172551 -0.915035 10 6 0 -0.133326 2.023472 0.522284 11 6 0 -0.675060 -0.619423 1.548850 12 1 0 1.230953 -2.385056 0.958044 13 1 0 3.228511 -1.957201 -0.467761 14 1 0 -1.245594 0.130050 2.084757 15 8 0 -1.786017 1.127120 -0.436085 16 16 0 -2.066184 -0.289834 -0.291849 17 8 0 -1.797869 -1.381240 -1.168865 18 1 0 -0.889238 2.044255 1.299405 19 1 0 -0.905463 -1.626236 1.873372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6551794 0.8098915 0.6892139 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9964922289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_3\Ex_3_endo_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 0.015027 -0.002987 0.010516 Ang= 2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539700755098E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051205 0.000158126 -0.000063183 2 6 0.000192158 -0.000035650 -0.000110836 3 6 -0.000655098 0.000511148 -0.000466086 4 6 -0.000324687 -0.000116902 0.000364747 5 6 0.000087066 -0.000049588 -0.000022494 6 6 -0.000028356 -0.000079598 0.000138626 7 1 -0.000201930 -0.000110247 0.000025274 8 1 0.000026561 0.000013205 0.000024242 9 1 0.000028626 0.000014042 0.000022858 10 6 0.000888728 -0.000035776 0.000453924 11 6 0.000266222 -0.000236410 0.000077852 12 1 -0.000058560 -0.000034189 -0.000089544 13 1 -0.000015503 -0.000018209 -0.000028173 14 1 -0.000085416 -0.000005142 -0.000153788 15 8 -0.000095971 -0.000635979 -0.000444879 16 16 0.000168768 0.000649271 0.000242549 17 8 -0.000062241 0.000009776 -0.000067079 18 1 -0.000161763 -0.000015958 -0.000041805 19 1 0.000082602 0.000018081 0.000137795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888728 RMS 0.000254557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000637457 RMS 0.000150047 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04436 0.00500 0.00778 0.00876 0.00996 Eigenvalues --- 0.01227 0.01832 0.01918 0.02231 0.02289 Eigenvalues --- 0.02384 0.02507 0.02834 0.03044 0.03101 Eigenvalues --- 0.03460 0.05158 0.06860 0.08162 0.08330 Eigenvalues --- 0.09171 0.10376 0.10777 0.10933 0.11140 Eigenvalues --- 0.11254 0.12390 0.14688 0.14827 0.16447 Eigenvalues --- 0.17333 0.23018 0.25848 0.26224 0.26556 Eigenvalues --- 0.26762 0.27355 0.27478 0.27783 0.28010 Eigenvalues --- 0.34516 0.39466 0.40780 0.44405 0.45789 Eigenvalues --- 0.49889 0.59841 0.65259 0.70635 0.71465 Eigenvalues --- 0.83072 Eigenvectors required to have negative eigenvalues: R14 D22 D27 D19 D29 1 -0.71087 0.31430 -0.31003 0.25762 -0.24476 R19 R18 A29 R9 D14 1 -0.17052 0.13214 -0.12744 0.10580 0.10570 RFO step: Lambda0=5.995803276D-06 Lambda=-2.42350924D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00767337 RMS(Int)= 0.00005220 Iteration 2 RMS(Cart)= 0.00010259 RMS(Int)= 0.00000826 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55776 -0.00010 0.00000 -0.00008 -0.00008 2.55768 R2 2.73765 0.00010 0.00000 0.00010 0.00011 2.73775 R3 2.05567 0.00001 0.00000 0.00000 0.00000 2.05567 R4 2.75864 0.00019 0.00000 0.00012 0.00012 2.75876 R5 2.06052 0.00001 0.00000 -0.00001 -0.00001 2.06051 R6 2.75988 0.00055 0.00000 0.00036 0.00036 2.76024 R7 2.58567 -0.00042 0.00000 -0.00027 -0.00027 2.58540 R8 2.76039 0.00009 0.00000 0.00012 0.00012 2.76052 R9 2.59618 -0.00016 0.00000 0.00009 0.00009 2.59627 R10 2.55854 -0.00005 0.00000 -0.00002 -0.00002 2.55852 R11 2.05897 0.00001 0.00000 0.00006 0.00006 2.05903 R12 2.05996 0.00001 0.00000 0.00004 0.00004 2.06000 R13 2.04745 -0.00013 0.00000 -0.00033 -0.00033 2.04712 R14 3.98786 0.00006 0.00000 -0.01657 -0.01657 3.97129 R15 2.04907 0.00004 0.00000 0.00028 0.00029 2.04936 R16 2.04790 -0.00004 0.00000 -0.00015 -0.00015 2.04775 R17 2.04586 0.00001 0.00000 0.00011 0.00011 2.04597 R18 2.74307 -0.00064 0.00000 -0.00030 -0.00030 2.74277 R19 4.07817 0.00006 0.00000 -0.00032 -0.00033 4.07784 R20 2.69398 0.00002 0.00000 0.00044 0.00044 2.69442 A1 2.09832 0.00003 0.00000 -0.00004 -0.00004 2.09829 A2 2.12737 -0.00002 0.00000 0.00001 0.00001 2.12738 A3 2.05746 -0.00001 0.00000 0.00003 0.00003 2.05750 A4 2.12411 0.00005 0.00000 -0.00011 -0.00012 2.12399 A5 2.11784 -0.00003 0.00000 0.00006 0.00006 2.11790 A6 2.04120 -0.00002 0.00000 0.00004 0.00004 2.04123 A7 2.06024 -0.00008 0.00000 0.00036 0.00035 2.06059 A8 2.10236 -0.00027 0.00000 0.00032 0.00032 2.10268 A9 2.11347 0.00036 0.00000 -0.00036 -0.00036 2.11311 A10 2.05226 -0.00011 0.00000 -0.00031 -0.00032 2.05195 A11 2.12186 0.00043 0.00000 0.00057 0.00057 2.12243 A12 2.10245 -0.00031 0.00000 -0.00048 -0.00048 2.10197 A13 2.12238 0.00007 0.00000 0.00009 0.00008 2.12247 A14 2.04248 -0.00003 0.00000 0.00003 0.00003 2.04251 A15 2.11832 -0.00004 0.00000 -0.00011 -0.00011 2.11821 A16 2.10847 0.00005 0.00000 0.00016 0.00016 2.10863 A17 2.05356 -0.00002 0.00000 -0.00004 -0.00004 2.05352 A18 2.12115 -0.00003 0.00000 -0.00013 -0.00012 2.12103 A19 2.13193 0.00000 0.00000 0.00068 0.00067 2.13260 A20 1.70895 -0.00002 0.00000 -0.00248 -0.00249 1.70647 A21 2.16403 0.00008 0.00000 0.00044 0.00045 2.16447 A22 1.75255 -0.00017 0.00000 -0.00663 -0.00663 1.74593 A23 1.97950 -0.00005 0.00000 -0.00083 -0.00083 1.97867 A24 2.14349 0.00004 0.00000 0.00008 0.00008 2.14357 A25 2.11838 -0.00003 0.00000 -0.00048 -0.00048 2.11790 A26 1.96371 -0.00001 0.00000 -0.00072 -0.00073 1.96298 A27 2.11841 -0.00006 0.00000 0.00115 0.00114 2.11956 A28 1.99889 -0.00012 0.00000 -0.00835 -0.00833 1.99056 A29 2.27820 -0.00006 0.00000 -0.00125 -0.00125 2.27695 D1 0.02150 -0.00002 0.00000 0.00204 0.00204 0.02354 D2 -3.13028 -0.00004 0.00000 0.00062 0.00062 -3.12966 D3 -3.12782 0.00000 0.00000 0.00215 0.00215 -3.12567 D4 0.00359 -0.00002 0.00000 0.00072 0.00072 0.00431 D5 0.00498 -0.00002 0.00000 -0.00380 -0.00380 0.00118 D6 -3.14035 -0.00002 0.00000 -0.00507 -0.00508 3.13776 D7 -3.12919 -0.00004 0.00000 -0.00390 -0.00390 -3.13309 D8 0.00867 -0.00004 0.00000 -0.00518 -0.00518 0.00349 D9 -0.03829 0.00006 0.00000 0.00431 0.00431 -0.03398 D10 -3.05330 -0.00009 0.00000 0.00155 0.00155 -3.05175 D11 3.11305 0.00008 0.00000 0.00568 0.00568 3.11873 D12 0.09805 -0.00007 0.00000 0.00292 0.00292 0.10096 D13 0.02887 -0.00006 0.00000 -0.00876 -0.00876 0.02011 D14 -2.98988 -0.00007 0.00000 -0.00667 -0.00667 -2.99654 D15 3.04303 0.00004 0.00000 -0.00593 -0.00593 3.03710 D16 0.02429 0.00003 0.00000 -0.00384 -0.00384 0.02045 D17 0.10350 0.00014 0.00000 0.00836 0.00836 0.11186 D18 1.98207 -0.00009 0.00000 -0.00130 -0.00130 1.98077 D19 -2.89589 -0.00010 0.00000 0.00572 0.00572 -2.89018 D20 -2.90761 0.00002 0.00000 0.00546 0.00546 -2.90214 D21 -1.02903 -0.00020 0.00000 -0.00420 -0.00420 -1.03323 D22 0.37619 -0.00022 0.00000 0.00282 0.00282 0.37901 D23 -0.00417 0.00002 0.00000 0.00735 0.00735 0.00319 D24 3.13399 0.00005 0.00000 0.00910 0.00910 -3.14009 D25 3.01601 0.00008 0.00000 0.00536 0.00536 3.02137 D26 -0.12902 0.00012 0.00000 0.00711 0.00711 -0.12191 D27 -0.47037 0.00016 0.00000 -0.00115 -0.00115 -0.47152 D28 3.05630 0.00015 0.00000 0.00262 0.00262 3.05893 D29 2.79756 0.00014 0.00000 0.00099 0.00099 2.79854 D30 0.04105 0.00013 0.00000 0.00476 0.00476 0.04581 D31 -0.01342 0.00002 0.00000 -0.00109 -0.00109 -0.01452 D32 3.13205 0.00002 0.00000 0.00024 0.00023 3.13229 D33 3.13175 -0.00002 0.00000 -0.00292 -0.00292 3.12884 D34 -0.00596 -0.00002 0.00000 -0.00159 -0.00159 -0.00754 D35 0.67105 0.00023 0.00000 0.02058 0.02057 0.69162 D36 2.85056 0.00017 0.00000 0.01854 0.01855 2.86912 D37 -1.75493 -0.00011 0.00000 -0.01729 -0.01734 -1.77227 D38 -2.32231 -0.00007 0.00000 -0.01485 -0.01480 -2.33711 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.029008 0.001800 NO RMS Displacement 0.007659 0.001200 NO Predicted change in Energy=-9.147384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.792354 0.022869 -0.786051 2 6 0 1.996933 1.091075 -0.544976 3 6 0 0.823010 0.994171 0.317425 4 6 0 0.495951 -0.309642 0.888928 5 6 0 1.384615 -1.426445 0.577532 6 6 0 2.475782 -1.267312 -0.208028 7 1 0 0.084293 2.964478 -0.125919 8 1 0 3.675996 0.094969 -1.416379 9 1 0 2.211750 2.067799 -0.979462 10 6 0 -0.022391 2.060229 0.460997 11 6 0 -0.678221 -0.523425 1.569507 12 1 0 1.131590 -2.395232 1.007235 13 1 0 3.142790 -2.099788 -0.432565 14 1 0 -1.208303 0.266364 2.088626 15 8 0 -1.705957 1.215401 -0.470798 16 16 0 -2.063738 -0.176766 -0.269650 17 8 0 -1.863690 -1.313708 -1.106508 18 1 0 -0.771773 2.139500 1.240887 19 1 0 -0.951411 -1.508665 1.925691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353468 0.000000 3 C 2.457520 1.459870 0.000000 4 C 2.861746 2.504204 1.460655 0.000000 5 C 2.437539 2.823626 2.498488 1.460802 0.000000 6 C 1.448757 2.429983 2.849923 2.457677 1.353910 7 H 4.052460 2.709879 2.150434 3.452426 4.633130 8 H 1.087812 2.137949 3.457481 3.948524 3.397176 9 H 2.134537 1.090374 2.182474 3.476648 3.913838 10 C 3.691714 2.455383 1.368135 2.463350 3.761668 11 C 4.229891 3.772810 2.474773 1.373888 2.460641 12 H 3.438201 3.913121 3.472624 2.183511 1.089594 13 H 2.180237 3.392231 3.939092 3.457850 2.136554 14 H 4.932374 4.229603 2.791610 2.162299 3.445611 15 O 4.664367 3.705719 2.658179 3.003833 4.198808 16 S 4.887551 4.262895 3.170026 2.812822 3.764380 17 O 4.854676 4.582871 3.817361 3.249280 3.660627 18 H 4.614283 3.457490 2.169768 2.780162 4.219718 19 H 4.869797 4.642798 3.463997 2.146483 2.698391 6 7 8 9 10 6 C 0.000000 7 H 4.861482 0.000000 8 H 2.180925 4.774904 0.000000 9 H 3.433335 2.461432 2.495390 0.000000 10 C 4.214379 1.083290 4.589646 2.658263 0.000000 11 C 3.696043 3.952387 5.315744 4.643664 2.886897 12 H 2.134460 5.577398 4.306856 5.003235 4.634780 13 H 1.090107 5.924123 2.463566 4.305196 5.303071 14 H 4.604265 3.722208 6.014218 4.935088 2.696945 15 O 4.870303 2.526502 5.578074 4.041504 2.101517 16 S 4.669082 3.808164 5.859469 4.880749 3.115299 17 O 4.431753 4.801986 5.724379 5.297164 4.151012 18 H 4.924666 1.811518 5.569903 3.719745 1.084476 19 H 4.044337 5.028995 5.929079 5.588971 3.968049 11 12 13 14 15 11 C 0.000000 12 H 2.663687 0.000000 13 H 4.592748 2.491031 0.000000 14 H 1.083623 3.705213 5.557615 0.000000 15 O 2.870993 4.824202 5.873865 2.774704 0.000000 16 S 2.328589 4.094160 5.552701 2.547469 1.451412 17 O 3.031656 3.822212 5.112433 3.624229 2.612546 18 H 2.684755 4.923534 6.007979 2.101870 2.157899 19 H 1.082681 2.443043 4.761647 1.800908 3.705811 16 17 18 19 16 S 0.000000 17 O 1.425828 0.000000 18 H 3.052210 4.315923 0.000000 19 H 2.798347 3.172458 3.716225 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 2.778394 0.152300 -0.766649 2 6 0 1.934373 1.175573 -0.497547 3 6 0 0.761281 0.998782 0.353230 4 6 0 0.490118 -0.335887 0.881095 5 6 0 1.429861 -1.401270 0.540822 6 6 0 2.517057 -1.168495 -0.231765 7 1 0 -0.062947 2.947091 -0.032917 8 1 0 3.661345 0.283935 -1.388263 9 1 0 2.107383 2.174261 -0.899547 10 6 0 -0.132035 2.020770 0.524465 11 6 0 -0.676961 -0.623612 1.546459 12 1 0 1.218351 -2.393594 0.938028 13 1 0 3.222093 -1.962678 -0.477799 14 1 0 -1.244908 0.124722 2.086524 15 8 0 -1.770711 1.131369 -0.445111 16 16 0 -2.066551 -0.281126 -0.290405 17 8 0 -1.810922 -1.380782 -1.161264 18 1 0 -0.888501 2.041541 1.301262 19 1 0 -0.907470 -1.630931 1.869527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577341 0.8106558 0.6889372 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0688334717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_3\Ex_3_endo_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000993 0.000100 0.001258 Ang= -0.18 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) = -0.540591170699E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020676 -0.000107196 0.000006128 2 6 -0.000109506 0.000040466 0.000068179 3 6 0.000237801 -0.000424589 -0.000120966 4 6 0.000252332 0.000163205 -0.000178316 5 6 -0.000077074 0.000066897 0.000048536 6 6 0.000062487 0.000057146 -0.000046027 7 1 0.000040410 0.000073262 0.000063839 8 1 0.000000395 -0.000002475 -0.000000903 9 1 -0.000006576 -0.000000327 -0.000006143 10 6 -0.000161329 0.000209824 0.000097125 11 6 -0.000211938 0.000005460 0.000109663 12 1 -0.000005149 -0.000004154 -0.000007812 13 1 0.000000681 0.000000253 -0.000002746 14 1 -0.000033536 0.000025004 -0.000039743 15 8 -0.000032865 0.000237956 -0.000178299 16 16 0.000156185 -0.000310738 0.000179663 17 8 -0.000101692 -0.000022209 -0.000055165 18 1 -0.000023696 -0.000008099 0.000047527 19 1 -0.000007605 0.000000313 0.000015463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424589 RMS 0.000121157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000323178 RMS 0.000094247 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04527 0.00454 0.00793 0.00849 0.00981 Eigenvalues --- 0.01222 0.01825 0.01911 0.02237 0.02297 Eigenvalues --- 0.02425 0.02495 0.02834 0.03043 0.03143 Eigenvalues --- 0.03430 0.05150 0.06864 0.08160 0.08330 Eigenvalues --- 0.09170 0.10376 0.10777 0.10933 0.11140 Eigenvalues --- 0.11255 0.12385 0.14688 0.14829 0.16447 Eigenvalues --- 0.17327 0.23016 0.25843 0.26224 0.26555 Eigenvalues --- 0.26762 0.27353 0.27477 0.27787 0.28010 Eigenvalues --- 0.34598 0.39471 0.40791 0.44443 0.45827 Eigenvalues --- 0.49887 0.59817 0.65260 0.70636 0.71464 Eigenvalues --- 0.83065 Eigenvectors required to have negative eigenvalues: R14 D22 D27 D19 D29 1 -0.71322 0.31192 -0.30854 0.25980 -0.24154 R19 R18 A29 R9 R6 1 -0.17769 0.13524 -0.12867 0.10864 -0.09552 RFO step: Lambda0=2.315966782D-07 Lambda=-4.31725476D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184413 RMS(Int)= 0.00000534 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55768 0.00007 0.00000 0.00016 0.00016 2.55784 R2 2.73775 -0.00005 0.00000 -0.00015 -0.00015 2.73760 R3 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R4 2.75876 -0.00010 0.00000 -0.00037 -0.00037 2.75839 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.76024 -0.00027 0.00000 -0.00055 -0.00055 2.75969 R7 2.58540 0.00023 0.00000 0.00046 0.00046 2.58586 R8 2.76052 -0.00008 0.00000 -0.00028 -0.00028 2.76024 R9 2.59627 0.00025 0.00000 0.00045 0.00045 2.59672 R10 2.55852 0.00007 0.00000 0.00014 0.00014 2.55866 R11 2.05903 0.00000 0.00000 0.00001 0.00001 2.05904 R12 2.06000 0.00000 0.00000 0.00001 0.00001 2.06001 R13 2.04712 0.00003 0.00000 0.00004 0.00004 2.04716 R14 3.97129 0.00000 0.00000 0.00124 0.00124 3.97253 R15 2.04936 -0.00001 0.00000 0.00003 0.00003 2.04940 R16 2.04775 0.00002 0.00000 0.00013 0.00013 2.04788 R17 2.04597 0.00001 0.00000 0.00002 0.00002 2.04599 R18 2.74277 0.00032 0.00000 0.00050 0.00050 2.74327 R19 4.07784 0.00007 0.00000 0.00296 0.00296 4.08080 R20 2.69442 0.00004 0.00000 -0.00002 -0.00002 2.69440 A1 2.09829 -0.00003 0.00000 -0.00003 -0.00003 2.09825 A2 2.12738 0.00001 0.00000 -0.00003 -0.00003 2.12735 A3 2.05750 0.00001 0.00000 0.00006 0.00006 2.05756 A4 2.12399 -0.00005 0.00000 -0.00020 -0.00020 2.12379 A5 2.11790 0.00003 0.00000 0.00005 0.00005 2.11795 A6 2.04123 0.00002 0.00000 0.00015 0.00015 2.04138 A7 2.06059 0.00010 0.00000 0.00031 0.00031 2.06090 A8 2.10268 0.00022 0.00000 0.00046 0.00046 2.10314 A9 2.11311 -0.00032 0.00000 -0.00069 -0.00069 2.11241 A10 2.05195 0.00002 0.00000 0.00002 0.00002 2.05197 A11 2.12243 -0.00014 0.00000 -0.00027 -0.00027 2.12216 A12 2.10197 0.00012 0.00000 0.00022 0.00022 2.10219 A13 2.12247 -0.00002 0.00000 -0.00010 -0.00010 2.12237 A14 2.04251 0.00001 0.00000 0.00017 0.00017 2.04268 A15 2.11821 0.00001 0.00000 -0.00007 -0.00007 2.11814 A16 2.10863 -0.00002 0.00000 0.00000 0.00000 2.10863 A17 2.05352 0.00001 0.00000 0.00005 0.00005 2.05357 A18 2.12103 0.00001 0.00000 -0.00005 -0.00005 2.12098 A19 2.13260 0.00009 0.00000 0.00014 0.00014 2.13274 A20 1.70647 -0.00027 0.00000 -0.00097 -0.00097 1.70549 A21 2.16447 -0.00004 0.00000 -0.00025 -0.00025 2.16423 A22 1.74593 0.00020 0.00000 0.00088 0.00088 1.74681 A23 1.97867 -0.00004 0.00000 0.00000 0.00000 1.97867 A24 2.14357 -0.00001 0.00000 -0.00026 -0.00026 2.14331 A25 2.11790 0.00002 0.00000 0.00006 0.00006 2.11796 A26 1.96298 0.00000 0.00000 -0.00009 -0.00009 1.96289 A27 2.11956 -0.00018 0.00000 -0.00157 -0.00157 2.11799 A28 1.99056 -0.00011 0.00000 -0.00301 -0.00301 1.98755 A29 2.27695 0.00005 0.00000 0.00038 0.00038 2.27734 D1 0.02354 0.00000 0.00000 0.00030 0.00030 0.02384 D2 -3.12966 0.00000 0.00000 0.00034 0.00034 -3.12932 D3 -3.12567 0.00000 0.00000 0.00040 0.00040 -3.12528 D4 0.00431 0.00000 0.00000 0.00043 0.00043 0.00474 D5 0.00118 0.00001 0.00000 -0.00038 -0.00038 0.00080 D6 3.13776 0.00000 0.00000 -0.00068 -0.00068 3.13708 D7 -3.13309 0.00001 0.00000 -0.00048 -0.00048 -3.13356 D8 0.00349 0.00000 0.00000 -0.00077 -0.00077 0.00272 D9 -0.03398 -0.00002 0.00000 0.00037 0.00037 -0.03361 D10 -3.05175 0.00000 0.00000 -0.00029 -0.00029 -3.05204 D11 3.11873 -0.00002 0.00000 0.00034 0.00034 3.11907 D12 0.10096 0.00001 0.00000 -0.00032 -0.00032 0.10064 D13 0.02011 0.00002 0.00000 -0.00094 -0.00094 0.01917 D14 -2.99654 0.00002 0.00000 -0.00070 -0.00070 -2.99724 D15 3.03710 0.00004 0.00000 -0.00019 -0.00019 3.03691 D16 0.02045 0.00004 0.00000 0.00006 0.00006 0.02051 D17 0.11186 0.00000 0.00000 -0.00106 -0.00106 0.11079 D18 1.98077 0.00009 0.00000 -0.00061 -0.00061 1.98016 D19 -2.89018 -0.00004 0.00000 -0.00011 -0.00011 -2.89028 D20 -2.90214 -0.00001 0.00000 -0.00182 -0.00182 -2.90397 D21 -1.03323 0.00008 0.00000 -0.00137 -0.00137 -1.03460 D22 0.37901 -0.00005 0.00000 -0.00087 -0.00087 0.37814 D23 0.00319 -0.00001 0.00000 0.00091 0.00091 0.00409 D24 -3.14009 0.00001 0.00000 0.00126 0.00126 -3.13884 D25 3.02137 -0.00003 0.00000 0.00063 0.00063 3.02200 D26 -0.12191 -0.00002 0.00000 0.00098 0.00098 -0.12093 D27 -0.47152 0.00004 0.00000 0.00014 0.00014 -0.47139 D28 3.05893 0.00000 0.00000 0.00108 0.00108 3.06000 D29 2.79854 0.00005 0.00000 0.00040 0.00040 2.79895 D30 0.04581 0.00001 0.00000 0.00135 0.00135 0.04715 D31 -0.01452 -0.00001 0.00000 -0.00024 -0.00024 -0.01476 D32 3.13229 0.00000 0.00000 0.00006 0.00006 3.13235 D33 3.12884 -0.00002 0.00000 -0.00061 -0.00061 3.12823 D34 -0.00754 -0.00001 0.00000 -0.00030 -0.00030 -0.00785 D35 0.69162 -0.00009 0.00000 0.00384 0.00384 0.69546 D36 2.86912 -0.00002 0.00000 0.00394 0.00394 2.87306 D37 -1.77227 -0.00013 0.00000 -0.01072 -0.01072 -1.78299 D38 -2.33711 -0.00010 0.00000 -0.00927 -0.00927 -2.34637 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.011918 0.001800 NO RMS Displacement 0.001847 0.001200 NO Predicted change in Energy=-2.042824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.793073 0.023204 -0.785611 2 6 0 1.997504 1.091451 -0.544736 3 6 0 0.823397 0.994169 0.317041 4 6 0 0.496270 -0.309296 0.888556 5 6 0 1.384441 -1.426233 0.576916 6 6 0 2.475993 -1.267050 -0.208230 7 1 0 0.084451 2.965198 -0.124257 8 1 0 3.677204 0.095497 -1.415232 9 1 0 2.212470 2.068245 -0.978985 10 6 0 -0.022543 2.060030 0.461220 11 6 0 -0.678150 -0.522536 1.569351 12 1 0 1.130772 -2.395280 1.005666 13 1 0 3.142697 -2.099702 -0.433046 14 1 0 -1.207799 0.267815 2.088201 15 8 0 -1.704687 1.213811 -0.473361 16 16 0 -2.062080 -0.178202 -0.268589 17 8 0 -1.869997 -1.316039 -1.106075 18 1 0 -0.772144 2.138196 1.241038 19 1 0 -0.951294 -1.507405 1.926623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353552 0.000000 3 C 2.457283 1.459676 0.000000 4 C 2.861589 2.504021 1.460363 0.000000 5 C 2.437537 2.823594 2.498130 1.460656 0.000000 6 C 1.448676 2.429961 2.849578 2.457546 1.353986 7 H 4.053314 2.710628 2.150754 3.452202 4.633173 8 H 1.087814 2.138009 3.457253 3.948372 3.397216 9 H 2.134640 1.090371 2.182395 3.476457 3.913801 10 C 3.692011 2.455746 1.368380 2.462822 3.761253 11 C 4.230020 3.772724 2.474534 1.374124 2.460870 12 H 3.438165 3.913089 3.472326 2.183492 1.089600 13 H 2.180199 3.392255 3.938759 3.457710 2.136597 14 H 4.932099 4.229031 2.791120 2.162419 3.445793 15 O 4.663141 3.704900 2.657854 3.003146 4.197097 16 S 4.886756 4.262452 3.169131 2.810930 3.761778 17 O 4.862149 4.590062 3.823178 3.254428 3.665511 18 H 4.614246 3.457689 2.169866 2.779089 4.218657 19 H 4.870242 4.642960 3.463835 2.146740 2.698881 6 7 8 9 10 6 C 0.000000 7 H 4.861939 0.000000 8 H 2.180893 4.775948 0.000000 9 H 3.433322 2.462428 2.495495 0.000000 10 C 4.214298 1.083310 4.590054 2.658861 0.000000 11 C 3.696311 3.951476 5.315902 4.643474 2.885728 12 H 2.134495 5.577297 4.306859 5.003196 4.634258 13 H 1.090113 5.924646 2.463592 4.305247 5.303002 14 H 4.604316 3.720316 6.013900 4.934310 2.695168 15 O 4.868578 2.527893 5.576962 4.041019 2.102174 16 S 4.667263 3.809120 5.859103 4.880878 3.114806 17 O 4.438035 4.807580 5.732317 5.304344 4.155399 18 H 4.924070 1.811551 5.570017 3.720392 1.084494 19 H 4.044956 5.028226 5.929611 5.589028 3.966936 11 12 13 14 15 11 C 0.000000 12 H 2.664040 0.000000 13 H 4.593029 2.491004 0.000000 14 H 1.083692 3.705789 5.557755 0.000000 15 O 2.870775 4.822125 5.871807 2.775501 0.000000 16 S 2.326339 4.090656 5.550578 2.546210 1.451675 17 O 3.034477 3.824765 5.118027 3.626362 2.613005 18 H 2.682558 4.922285 6.007354 2.099001 2.159465 19 H 1.082690 2.443662 4.762312 1.800919 3.705744 16 17 18 19 16 S 0.000000 17 O 1.425816 0.000000 18 H 3.051001 4.318097 0.000000 19 H 2.796352 3.174570 3.713829 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 2.779139 0.149187 -0.766703 2 6 0 1.936300 1.173703 -0.498206 3 6 0 0.762970 0.998473 0.352231 4 6 0 0.490143 -0.335228 0.880880 5 6 0 1.428005 -1.402118 0.540768 6 6 0 2.515740 -1.171066 -0.231714 7 1 0 -0.059154 2.948252 -0.032755 8 1 0 3.662624 0.279575 -1.387824 9 1 0 2.110636 2.172027 -0.900533 10 6 0 -0.129569 2.021432 0.523668 11 6 0 -0.677454 -0.620609 1.546831 12 1 0 1.214694 -2.394220 0.937578 13 1 0 3.219442 -1.966444 -0.477728 14 1 0 -1.243961 0.129315 2.086343 15 8 0 -1.768028 1.132325 -0.447967 16 16 0 -2.065250 -0.279657 -0.288823 17 8 0 -1.819064 -1.381322 -1.159845 18 1 0 -0.886044 2.042457 1.300476 19 1 0 -0.909145 -1.627126 1.871578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576788 0.8104832 0.6887342 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0502329575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_3\Ex_3_endo_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000433 -0.000145 0.000577 Ang= 0.08 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) = -0.540775508921E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013010 -0.000042622 0.000012328 2 6 -0.000026177 0.000014137 0.000017094 3 6 0.000056600 -0.000128982 -0.000032324 4 6 0.000142571 0.000024182 -0.000105034 5 6 -0.000036964 0.000016083 0.000020724 6 6 0.000027534 0.000023829 -0.000029684 7 1 0.000018295 0.000023134 0.000036574 8 1 -0.000006223 -0.000003600 -0.000009958 9 1 -0.000004315 -0.000000793 -0.000005179 10 6 -0.000050668 0.000124033 -0.000000457 11 6 -0.000113441 -0.000043681 0.000027385 12 1 0.000006256 0.000002886 0.000010536 13 1 0.000003597 0.000002235 0.000004267 14 1 -0.000012733 0.000016219 -0.000008042 15 8 0.000082412 0.000088674 -0.000011756 16 16 -0.000123928 -0.000083638 0.000015525 17 8 0.000051171 -0.000014167 0.000039166 18 1 -0.000029239 -0.000007254 0.000008006 19 1 0.000002241 -0.000010675 0.000010829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142571 RMS 0.000049545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000143161 RMS 0.000036570 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04509 0.00294 0.00766 0.00860 0.00983 Eigenvalues --- 0.01194 0.01816 0.01912 0.02240 0.02297 Eigenvalues --- 0.02486 0.02726 0.02905 0.03049 0.03119 Eigenvalues --- 0.03408 0.05233 0.06881 0.08149 0.08334 Eigenvalues --- 0.09171 0.10375 0.10777 0.10933 0.11140 Eigenvalues --- 0.11254 0.12388 0.14688 0.14826 0.16448 Eigenvalues --- 0.17347 0.23043 0.25853 0.26224 0.26554 Eigenvalues --- 0.26765 0.27353 0.27476 0.27790 0.28010 Eigenvalues --- 0.34485 0.39473 0.40804 0.44464 0.45780 Eigenvalues --- 0.49888 0.59792 0.65260 0.70637 0.71462 Eigenvalues --- 0.83071 Eigenvectors required to have negative eigenvalues: R14 D22 D27 D19 D29 1 -0.71426 0.30990 -0.30973 0.26124 -0.23980 R19 R18 A29 R9 D30 1 -0.17670 0.13528 -0.12758 0.10893 0.10155 RFO step: Lambda0=9.130918931D-08 Lambda=-1.52933169D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246547 RMS(Int)= 0.00000807 Iteration 2 RMS(Cart)= 0.00001626 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55784 0.00003 0.00000 0.00005 0.00005 2.55790 R2 2.73760 -0.00004 0.00000 -0.00007 -0.00007 2.73753 R3 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R4 2.75839 -0.00001 0.00000 -0.00004 -0.00004 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75969 -0.00002 0.00000 -0.00005 -0.00005 2.75964 R7 2.58586 0.00014 0.00000 0.00013 0.00013 2.58599 R8 2.76024 -0.00002 0.00000 -0.00012 -0.00012 2.76012 R9 2.59672 0.00013 0.00000 0.00027 0.00027 2.59699 R10 2.55866 0.00002 0.00000 0.00007 0.00007 2.55873 R11 2.05904 0.00000 0.00000 0.00002 0.00002 2.05906 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.04716 0.00000 0.00000 -0.00006 -0.00006 2.04710 R14 3.97253 -0.00002 0.00000 0.00064 0.00064 3.97317 R15 2.04940 0.00004 0.00000 0.00013 0.00013 2.04953 R16 2.04788 0.00001 0.00000 0.00004 0.00004 2.04793 R17 2.04599 0.00001 0.00000 0.00006 0.00006 2.04605 R18 2.74327 0.00012 0.00000 0.00021 0.00021 2.74348 R19 4.08080 -0.00001 0.00000 0.00159 0.00159 4.08238 R20 2.69440 0.00000 0.00000 0.00007 0.00007 2.69447 A1 2.09825 0.00000 0.00000 0.00002 0.00002 2.09827 A2 2.12735 0.00000 0.00000 -0.00003 -0.00003 2.12732 A3 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A4 2.12379 0.00001 0.00000 -0.00004 -0.00004 2.12375 A5 2.11795 -0.00001 0.00000 0.00001 0.00001 2.11796 A6 2.04138 -0.00001 0.00000 0.00004 0.00004 2.04142 A7 2.06090 -0.00002 0.00000 0.00001 0.00001 2.06091 A8 2.10314 -0.00003 0.00000 0.00006 0.00006 2.10320 A9 2.11241 0.00005 0.00000 -0.00004 -0.00004 2.11238 A10 2.05197 0.00002 0.00000 0.00006 0.00006 2.05203 A11 2.12216 0.00000 0.00000 -0.00002 -0.00002 2.12214 A12 2.10219 -0.00002 0.00000 0.00002 0.00002 2.10221 A13 2.12237 0.00000 0.00000 -0.00004 -0.00004 2.12233 A14 2.04268 0.00000 0.00000 0.00004 0.00004 2.04272 A15 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A16 2.10863 -0.00001 0.00000 0.00000 0.00000 2.10863 A17 2.05357 0.00000 0.00000 0.00003 0.00003 2.05359 A18 2.12098 0.00001 0.00000 -0.00003 -0.00003 2.12095 A19 2.13274 -0.00003 0.00000 0.00018 0.00018 2.13292 A20 1.70549 -0.00008 0.00000 -0.00207 -0.00206 1.70343 A21 2.16423 0.00003 0.00000 -0.00005 -0.00006 2.16417 A22 1.74681 0.00009 0.00000 0.00176 0.00176 1.74857 A23 1.97867 0.00000 0.00000 -0.00013 -0.00013 1.97854 A24 2.14331 0.00000 0.00000 -0.00019 -0.00019 2.14312 A25 2.11796 0.00000 0.00000 -0.00015 -0.00015 2.11781 A26 1.96289 0.00000 0.00000 0.00005 0.00005 1.96294 A27 2.11799 -0.00002 0.00000 0.00098 0.00098 2.11897 A28 1.98755 -0.00005 0.00000 -0.00291 -0.00290 1.98465 A29 2.27734 0.00003 0.00000 0.00004 0.00004 2.27738 D1 0.02384 0.00000 0.00000 -0.00027 -0.00027 0.02357 D2 -3.12932 -0.00001 0.00000 0.00020 0.00020 -3.12912 D3 -3.12528 0.00000 0.00000 -0.00040 -0.00040 -3.12568 D4 0.00474 0.00000 0.00000 0.00007 0.00007 0.00481 D5 0.00080 0.00001 0.00000 0.00024 0.00024 0.00104 D6 3.13708 0.00001 0.00000 0.00024 0.00024 3.13732 D7 -3.13356 0.00001 0.00000 0.00037 0.00037 -3.13320 D8 0.00272 0.00001 0.00000 0.00037 0.00037 0.00308 D9 -0.03361 -0.00001 0.00000 0.00027 0.00027 -0.03334 D10 -3.05204 -0.00001 0.00000 -0.00002 -0.00002 -3.05207 D11 3.11907 -0.00001 0.00000 -0.00018 -0.00018 3.11889 D12 0.10064 -0.00001 0.00000 -0.00048 -0.00048 0.10016 D13 0.01917 0.00002 0.00000 -0.00023 -0.00023 0.01894 D14 -2.99724 0.00003 0.00000 -0.00077 -0.00077 -2.99801 D15 3.03691 0.00002 0.00000 0.00007 0.00007 3.03699 D16 0.02051 0.00002 0.00000 -0.00046 -0.00046 0.02004 D17 0.11079 0.00000 0.00000 -0.00198 -0.00198 0.10882 D18 1.98016 0.00005 0.00000 -0.00120 -0.00120 1.97895 D19 -2.89028 -0.00001 0.00000 -0.00196 -0.00196 -2.89224 D20 -2.90397 0.00001 0.00000 -0.00229 -0.00229 -2.90625 D21 -1.03460 0.00005 0.00000 -0.00151 -0.00151 -1.03612 D22 0.37814 0.00000 0.00000 -0.00227 -0.00227 0.37587 D23 0.00409 -0.00002 0.00000 0.00021 0.00021 0.00430 D24 -3.13884 -0.00001 0.00000 0.00014 0.00014 -3.13870 D25 3.02200 -0.00002 0.00000 0.00074 0.00074 3.02274 D26 -0.12093 -0.00002 0.00000 0.00067 0.00067 -0.12026 D27 -0.47139 0.00001 0.00000 -0.00001 -0.00001 -0.47140 D28 3.06000 0.00001 0.00000 0.00092 0.00092 3.06092 D29 2.79895 0.00002 0.00000 -0.00056 -0.00056 2.79838 D30 0.04715 0.00001 0.00000 0.00037 0.00037 0.04752 D31 -0.01476 0.00000 0.00000 -0.00021 -0.00021 -0.01497 D32 3.13235 0.00000 0.00000 -0.00021 -0.00021 3.13214 D33 3.12823 0.00000 0.00000 -0.00014 -0.00014 3.12809 D34 -0.00785 0.00000 0.00000 -0.00013 -0.00013 -0.00798 D35 0.69546 0.00010 0.00000 0.00859 0.00859 0.70405 D36 2.87306 0.00007 0.00000 0.00865 0.00865 2.88171 D37 -1.78299 0.00006 0.00000 -0.00379 -0.00380 -1.78678 D38 -2.34637 0.00007 0.00000 -0.00223 -0.00222 -2.34860 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.012497 0.001800 NO RMS Displacement 0.002462 0.001200 NO Predicted change in Energy=-7.190020D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.793721 0.023745 -0.785219 2 6 0 1.998254 1.092055 -0.544127 3 6 0 0.823635 0.994446 0.316881 4 6 0 0.496087 -0.309230 0.887604 5 6 0 1.384130 -1.426147 0.575827 6 6 0 2.476192 -1.266706 -0.208617 7 1 0 0.086181 2.966724 -0.122023 8 1 0 3.678039 0.096176 -1.414570 9 1 0 2.213468 2.068977 -0.977962 10 6 0 -0.022238 2.060409 0.461355 11 6 0 -0.678491 -0.522464 1.568422 12 1 0 1.130052 -2.395399 1.003894 13 1 0 3.142940 -2.099334 -0.433393 14 1 0 -1.207666 0.267922 2.087750 15 8 0 -1.701258 1.212298 -0.477872 16 16 0 -2.064211 -0.177575 -0.267616 17 8 0 -1.874336 -1.319956 -1.099461 18 1 0 -0.773472 2.137311 1.239824 19 1 0 -0.951451 -1.507380 1.925796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353580 0.000000 3 C 2.457259 1.459655 0.000000 4 C 2.861526 2.503988 1.460336 0.000000 5 C 2.437535 2.823612 2.498094 1.460592 0.000000 6 C 1.448640 2.429967 2.849543 2.457493 1.354021 7 H 4.053607 2.710826 2.150896 3.452425 4.633463 8 H 1.087818 2.138018 3.457229 3.948313 3.397229 9 H 2.134670 1.090370 2.182400 3.476435 3.913815 10 C 3.692096 2.455828 1.368449 2.462831 3.761256 11 C 4.230156 3.772863 2.474621 1.374269 2.460954 12 H 3.438165 3.913116 3.472309 2.183469 1.089609 13 H 2.180183 3.392275 3.938726 3.457649 2.136614 14 H 4.932005 4.228936 2.791057 2.162460 3.445750 15 O 4.659609 3.702059 2.655970 3.001316 4.194198 16 S 4.889576 4.265213 3.170950 2.811938 3.763162 17 O 4.867754 4.595992 3.826425 3.254059 3.665442 18 H 4.614415 3.457963 2.169957 2.778741 4.218337 19 H 4.870346 4.643097 3.463910 2.146806 2.698881 6 7 8 9 10 6 C 0.000000 7 H 4.862260 0.000000 8 H 2.180873 4.776208 0.000000 9 H 3.433321 2.462505 2.495504 0.000000 10 C 4.214345 1.083278 4.590137 2.658963 0.000000 11 C 3.696456 3.951804 5.316042 4.643604 2.885740 12 H 2.134532 5.577609 4.306873 5.003219 4.634258 13 H 1.090114 5.925004 2.463596 4.305263 5.303055 14 H 4.604258 3.720305 6.013806 4.934222 2.695072 15 O 4.865084 2.529738 5.573147 4.038448 2.102510 16 S 4.669577 3.812086 5.862072 4.883659 3.116028 17 O 4.441118 4.814004 5.738780 5.311287 4.158520 18 H 4.923985 1.811506 5.570277 3.720894 1.084564 19 H 4.045044 5.028703 5.929724 5.589173 3.967008 11 12 13 14 15 11 C 0.000000 12 H 2.664096 0.000000 13 H 4.593160 2.491017 0.000000 14 H 1.083715 3.705800 5.557683 0.000000 15 O 2.871023 4.819484 5.868147 2.778110 0.000000 16 S 2.325985 4.091308 5.552933 2.545563 1.451788 17 O 3.030452 3.821914 5.120950 3.622723 2.613167 18 H 2.681678 4.921842 6.007254 2.098123 2.160305 19 H 1.082721 2.443591 4.762376 1.800993 3.706276 16 17 18 19 16 S 0.000000 17 O 1.425852 0.000000 18 H 3.049112 4.317042 0.000000 19 H 2.796011 3.168442 3.712952 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 2.780424 0.147020 -0.765926 2 6 0 1.938915 1.172460 -0.496643 3 6 0 0.764736 0.997784 0.352700 4 6 0 0.489756 -0.336141 0.879589 5 6 0 1.426217 -1.403945 0.538760 6 6 0 2.514858 -1.173462 -0.232673 7 1 0 -0.053473 2.950082 -0.028638 8 1 0 3.664351 0.276872 -1.386538 9 1 0 2.114799 2.170967 -0.897837 10 6 0 -0.126495 2.021831 0.524994 11 6 0 -0.678462 -0.620526 1.545177 12 1 0 1.211210 -2.396254 0.934163 13 1 0 3.217654 -1.969521 -0.479078 14 1 0 -1.243654 0.129771 2.085594 15 8 0 -1.762675 1.133823 -0.452199 16 16 0 -2.067357 -0.276171 -0.288561 17 8 0 -1.824443 -1.382355 -1.154820 18 1 0 -0.884641 2.041976 1.300293 19 1 0 -0.911274 -1.627020 1.869298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6583251 0.8102862 0.6881886 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0427824182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_3\Ex_3_endo_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000041 0.000641 Ang= -0.07 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) = -0.540746654883E-02 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005548 -0.000005203 0.000006489 2 6 -0.000010236 -0.000001148 0.000001558 3 6 0.000031375 -0.000034916 0.000017962 4 6 -0.000004691 0.000001126 -0.000042263 5 6 -0.000004257 0.000003996 0.000002335 6 6 0.000002698 0.000003630 -0.000009619 7 1 -0.000005735 -0.000005604 -0.000013469 8 1 -0.000003650 -0.000002066 -0.000004856 9 1 0.000000701 0.000000179 0.000001973 10 6 -0.000004131 -0.000005944 -0.000001660 11 6 -0.000044879 0.000032633 0.000055816 12 1 0.000003354 0.000002741 0.000006963 13 1 0.000001473 0.000001108 0.000001396 14 1 0.000004220 -0.000000169 0.000002302 15 8 -0.000085588 0.000077807 0.000049050 16 16 0.000123203 -0.000050417 -0.000013165 17 8 -0.000016621 -0.000016583 -0.000030963 18 1 0.000014172 -0.000000649 -0.000016098 19 1 -0.000006958 -0.000000522 -0.000013752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123203 RMS 0.000028783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000176435 RMS 0.000040148 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04651 0.00427 0.00765 0.00875 0.00965 Eigenvalues --- 0.01167 0.01817 0.01919 0.02241 0.02300 Eigenvalues --- 0.02497 0.02741 0.02952 0.03056 0.03101 Eigenvalues --- 0.03450 0.05393 0.06896 0.08142 0.08361 Eigenvalues --- 0.09170 0.10374 0.10777 0.10933 0.11140 Eigenvalues --- 0.11254 0.12450 0.14688 0.14824 0.16451 Eigenvalues --- 0.17384 0.23088 0.25874 0.26224 0.26552 Eigenvalues --- 0.26774 0.27355 0.27475 0.27801 0.28010 Eigenvalues --- 0.34367 0.39476 0.40828 0.44508 0.45784 Eigenvalues --- 0.49899 0.59773 0.65260 0.70641 0.71459 Eigenvalues --- 0.83091 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D19 D29 1 -0.71123 -0.31237 0.30366 0.25528 -0.24410 R19 R18 A29 R9 D30 1 -0.17821 0.13893 -0.12737 0.11291 0.10501 RFO step: Lambda0=1.447493473D-08 Lambda=-1.44301897D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209419 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00001011 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00001 0.00000 -0.00003 -0.00003 2.55787 R2 2.73753 0.00001 0.00000 0.00003 0.00003 2.73756 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 -0.00002 0.00000 0.00004 0.00004 2.75839 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75964 -0.00004 0.00000 0.00005 0.00005 2.75969 R7 2.58599 -0.00002 0.00000 -0.00008 -0.00008 2.58592 R8 2.76012 -0.00001 0.00000 0.00005 0.00005 2.76017 R9 2.59699 0.00006 0.00000 -0.00010 -0.00010 2.59689 R10 2.55873 0.00002 0.00000 -0.00003 -0.00003 2.55870 R11 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04710 0.00000 0.00000 0.00002 0.00002 2.04712 R14 3.97317 -0.00005 0.00000 0.00049 0.00049 3.97365 R15 2.04953 -0.00004 0.00000 -0.00007 -0.00006 2.04947 R16 2.04793 0.00000 0.00000 -0.00001 -0.00001 2.04792 R17 2.04605 0.00000 0.00000 -0.00003 -0.00003 2.04601 R18 2.74348 0.00003 0.00000 -0.00007 -0.00007 2.74342 R19 4.08238 0.00003 0.00000 -0.00114 -0.00114 4.08124 R20 2.69447 0.00003 0.00000 -0.00001 -0.00001 2.69446 A1 2.09827 0.00000 0.00000 -0.00001 -0.00001 2.09827 A2 2.12732 0.00000 0.00000 0.00001 0.00001 2.12733 A3 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05756 A4 2.12375 -0.00002 0.00000 0.00004 0.00004 2.12379 A5 2.11796 0.00001 0.00000 -0.00001 -0.00001 2.11795 A6 2.04142 0.00001 0.00000 -0.00003 -0.00003 2.04139 A7 2.06091 0.00004 0.00000 -0.00005 -0.00005 2.06086 A8 2.10320 0.00010 0.00000 -0.00006 -0.00006 2.10314 A9 2.11238 -0.00015 0.00000 0.00011 0.00011 2.11248 A10 2.05203 -0.00001 0.00000 -0.00001 -0.00001 2.05202 A11 2.12214 -0.00005 0.00000 0.00003 0.00003 2.12217 A12 2.10221 0.00006 0.00000 -0.00003 -0.00003 2.10218 A13 2.12233 -0.00001 0.00000 0.00002 0.00002 2.12235 A14 2.04272 0.00000 0.00000 -0.00003 -0.00003 2.04269 A15 2.11814 0.00001 0.00000 0.00000 0.00000 2.11814 A16 2.10863 0.00001 0.00000 -0.00001 -0.00001 2.10862 A17 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 A18 2.12095 0.00000 0.00000 0.00002 0.00002 2.12097 A19 2.13292 0.00008 0.00000 -0.00009 -0.00009 2.13284 A20 1.70343 -0.00011 0.00000 0.00107 0.00107 1.70449 A21 2.16417 -0.00003 0.00000 0.00003 0.00003 2.16420 A22 1.74857 0.00003 0.00000 -0.00055 -0.00055 1.74802 A23 1.97854 -0.00004 0.00000 0.00008 0.00008 1.97863 A24 2.14312 0.00000 0.00000 0.00011 0.00011 2.14322 A25 2.11781 0.00000 0.00000 0.00007 0.00007 2.11787 A26 1.96294 0.00000 0.00000 0.00001 0.00001 1.96295 A27 2.11897 -0.00012 0.00000 -0.00059 -0.00059 2.11838 A28 1.98465 -0.00002 0.00000 0.00238 0.00238 1.98703 A29 2.27738 -0.00001 0.00000 -0.00014 -0.00014 2.27724 D1 0.02357 0.00000 0.00000 -0.00002 -0.00002 0.02355 D2 -3.12912 0.00001 0.00000 -0.00020 -0.00020 -3.12932 D3 -3.12568 0.00000 0.00000 0.00001 0.00001 -3.12567 D4 0.00481 0.00000 0.00000 -0.00017 -0.00017 0.00464 D5 0.00104 0.00000 0.00000 0.00021 0.00021 0.00125 D6 3.13732 0.00000 0.00000 0.00027 0.00027 3.13758 D7 -3.13320 0.00000 0.00000 0.00019 0.00019 -3.13301 D8 0.00308 0.00001 0.00000 0.00024 0.00024 0.00332 D9 -0.03334 0.00000 0.00000 -0.00054 -0.00054 -0.03388 D10 -3.05207 0.00002 0.00000 -0.00053 -0.00053 -3.05259 D11 3.11889 -0.00001 0.00000 -0.00037 -0.00037 3.11852 D12 0.10016 0.00001 0.00000 -0.00035 -0.00035 0.09981 D13 0.01894 0.00000 0.00000 0.00089 0.00089 0.01983 D14 -2.99801 -0.00001 0.00000 0.00102 0.00102 -2.99698 D15 3.03699 0.00000 0.00000 0.00087 0.00087 3.03785 D16 0.02004 -0.00001 0.00000 0.00100 0.00100 0.02104 D17 0.10882 0.00001 0.00000 0.00076 0.00076 0.10957 D18 1.97895 -0.00001 0.00000 0.00080 0.00080 1.97975 D19 -2.89224 -0.00003 0.00000 0.00055 0.00055 -2.89169 D20 -2.90625 0.00002 0.00000 0.00078 0.00078 -2.90547 D21 -1.03612 0.00000 0.00000 0.00083 0.00083 -1.03529 D22 0.37587 -0.00002 0.00000 0.00058 0.00058 0.37645 D23 0.00430 0.00000 0.00000 -0.00074 -0.00074 0.00356 D24 -3.13870 -0.00001 0.00000 -0.00073 -0.00073 -3.13943 D25 3.02274 0.00001 0.00000 -0.00087 -0.00087 3.02187 D26 -0.12026 0.00000 0.00000 -0.00086 -0.00086 -0.12112 D27 -0.47140 0.00000 0.00000 0.00018 0.00018 -0.47122 D28 3.06092 -0.00001 0.00000 -0.00040 -0.00040 3.06052 D29 2.79838 -0.00001 0.00000 0.00031 0.00031 2.79869 D30 0.04752 -0.00002 0.00000 -0.00027 -0.00027 0.04724 D31 -0.01497 0.00000 0.00000 0.00019 0.00019 -0.01478 D32 3.13214 0.00000 0.00000 0.00013 0.00013 3.13227 D33 3.12809 0.00001 0.00000 0.00018 0.00018 3.12827 D34 -0.00798 0.00000 0.00000 0.00012 0.00012 -0.00786 D35 0.70405 -0.00018 0.00000 -0.00653 -0.00653 0.69752 D36 2.88171 -0.00012 0.00000 -0.00645 -0.00645 2.87526 D37 -1.78678 -0.00003 0.00000 0.00496 0.00495 -1.78183 D38 -2.34860 -0.00002 0.00000 0.00375 0.00375 -2.34484 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009955 0.001800 NO RMS Displacement 0.002096 0.001200 NO Predicted change in Energy=-7.142750D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.792870 0.023165 -0.785871 2 6 0 1.997378 1.091467 -0.544913 3 6 0 0.823337 0.994240 0.316961 4 6 0 0.496027 -0.309310 0.888178 5 6 0 1.384368 -1.426164 0.576893 6 6 0 2.475978 -1.266985 -0.208208 7 1 0 0.085668 2.966229 -0.122492 8 1 0 3.676750 0.095350 -1.415863 9 1 0 2.212220 2.068191 -0.979383 10 6 0 -0.022195 2.060383 0.461735 11 6 0 -0.678568 -0.522605 1.568835 12 1 0 1.130852 -2.395142 1.005898 13 1 0 3.142870 -2.099571 -0.432709 14 1 0 -1.208235 0.267790 2.087640 15 8 0 -1.703908 1.213543 -0.474392 16 16 0 -2.062698 -0.178058 -0.268714 17 8 0 -1.869067 -1.317055 -1.104320 18 1 0 -0.772533 2.137886 1.240960 19 1 0 -0.951536 -1.507483 1.926257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353565 0.000000 3 C 2.457293 1.459676 0.000000 4 C 2.861550 2.503993 1.460364 0.000000 5 C 2.437531 2.823597 2.498135 1.460620 0.000000 6 C 1.448655 2.429964 2.849591 2.457521 1.354006 7 H 4.053472 2.710683 2.150817 3.452391 4.633452 8 H 1.087817 2.138012 3.457261 3.948336 3.397219 9 H 2.134651 1.090372 2.182402 3.476437 3.913803 10 C 3.692068 2.455771 1.368409 2.462895 3.761342 11 C 4.230058 3.772777 2.474616 1.374214 2.460910 12 H 3.438160 3.913097 3.472335 2.183473 1.089602 13 H 2.180191 3.392266 3.938770 3.457681 2.136610 14 H 4.932114 4.229034 2.791114 2.162467 3.445784 15 O 4.662084 3.703970 2.657310 3.002564 4.196511 16 S 4.887175 4.262886 3.169620 2.811174 3.762325 17 O 4.861199 4.589479 3.822456 3.252579 3.663773 18 H 4.614346 3.457852 2.169908 2.778933 4.218491 19 H 4.870226 4.642986 3.463903 2.146781 2.698860 6 7 8 9 10 6 C 0.000000 7 H 4.862204 0.000000 8 H 2.180881 4.776047 0.000000 9 H 3.433319 2.462307 2.495489 0.000000 10 C 4.214388 1.083287 4.590089 2.658851 0.000000 11 C 3.696369 3.951785 5.315928 4.643522 2.885884 12 H 2.134515 5.577631 4.306864 5.003203 4.634364 13 H 1.090113 5.924951 2.463595 4.305254 5.303101 14 H 4.604332 3.720274 6.013930 4.934327 2.695116 15 O 4.867784 2.529491 5.575680 4.039987 2.102767 16 S 4.667869 3.810957 5.859349 4.881148 3.115739 17 O 4.436772 4.809522 5.731321 5.303999 4.155786 18 H 4.924029 1.811536 5.570169 3.720689 1.084531 19 H 4.044952 5.028644 5.929577 5.589056 3.967136 11 12 13 14 15 11 C 0.000000 12 H 2.664074 0.000000 13 H 4.593081 2.491018 0.000000 14 H 1.083711 3.705765 5.557758 0.000000 15 O 2.870594 4.821797 5.871092 2.775635 0.000000 16 S 2.326180 4.091315 5.551310 2.545838 1.451753 17 O 3.032194 3.822932 5.116924 3.624506 2.613047 18 H 2.682265 4.922039 6.007295 2.098562 2.159700 19 H 1.082704 2.443632 4.762295 1.800981 3.705828 16 17 18 19 16 S 0.000000 17 O 1.425849 0.000000 18 H 3.050777 4.317331 0.000000 19 H 2.796418 3.172149 3.713542 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 2.779062 0.148907 -0.766606 2 6 0 1.936405 1.173564 -0.498005 3 6 0 0.763014 0.998451 0.352373 4 6 0 0.489766 -0.335356 0.880536 5 6 0 1.427687 -1.402256 0.540771 6 6 0 2.515601 -1.171268 -0.231512 7 1 0 -0.057574 2.949343 -0.030605 8 1 0 3.662393 0.279139 -1.387984 9 1 0 2.110805 2.171841 -0.900422 10 6 0 -0.129012 2.021794 0.524427 11 6 0 -0.678120 -0.620712 1.546177 12 1 0 1.214341 -2.394306 0.937700 13 1 0 3.219408 -1.966649 -0.477216 14 1 0 -1.244608 0.129272 2.085663 15 8 0 -1.767014 1.132468 -0.449063 16 16 0 -2.065865 -0.279169 -0.289206 17 8 0 -1.818141 -1.381918 -1.158471 18 1 0 -0.886281 2.042158 1.300531 19 1 0 -0.909812 -1.627240 1.870932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577106 0.8106159 0.6887247 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0568502106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_3\Ex_3_endo_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000099 -0.000584 Ang= 0.07 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) = -0.540821275433E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005147 -0.000014685 0.000005299 2 6 -0.000012976 0.000005289 0.000005779 3 6 0.000027754 -0.000053622 -0.000005759 4 6 0.000047719 0.000009960 -0.000042735 5 6 -0.000012941 0.000007117 0.000005713 6 6 0.000008952 0.000008423 -0.000011421 7 1 -0.000000435 0.000006650 0.000007868 8 1 -0.000002688 -0.000001712 -0.000003907 9 1 -0.000001163 -0.000000092 -0.000000689 10 6 -0.000010126 0.000034038 0.000011511 11 6 -0.000041845 0.000003269 0.000031810 12 1 0.000002405 0.000001462 0.000004379 13 1 0.000001406 0.000001000 0.000001373 14 1 -0.000004371 0.000005244 -0.000003301 15 8 -0.000002140 0.000045714 -0.000011101 16 16 0.000006376 -0.000042912 0.000016290 17 8 -0.000001354 -0.000010194 -0.000006924 18 1 -0.000005817 -0.000002397 -0.000000839 19 1 -0.000003901 -0.000002554 -0.000003347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053622 RMS 0.000017719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054375 RMS 0.000013909 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04465 0.00568 0.00677 0.00778 0.00911 Eigenvalues --- 0.01126 0.01816 0.01882 0.02240 0.02295 Eigenvalues --- 0.02515 0.02728 0.02903 0.03064 0.03101 Eigenvalues --- 0.03425 0.05531 0.06913 0.08113 0.08399 Eigenvalues --- 0.09166 0.10370 0.10777 0.10933 0.11139 Eigenvalues --- 0.11253 0.12430 0.14688 0.14819 0.16451 Eigenvalues --- 0.17410 0.23126 0.25888 0.26224 0.26545 Eigenvalues --- 0.26781 0.27354 0.27471 0.27801 0.28010 Eigenvalues --- 0.33726 0.39479 0.40840 0.44518 0.45459 Eigenvalues --- 0.49902 0.59705 0.65260 0.70649 0.71449 Eigenvalues --- 0.83084 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D29 D19 1 0.70989 0.32385 -0.28701 0.25819 -0.24138 R19 R18 A29 R9 D30 1 0.18307 -0.13776 0.13460 -0.11186 -0.10975 RFO step: Lambda0=8.855731572D-09 Lambda=-9.99687896D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060312 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55787 0.00001 0.00000 0.00003 0.00003 2.55789 R2 2.73756 -0.00001 0.00000 -0.00003 -0.00003 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75839 -0.00001 0.00000 -0.00004 -0.00004 2.75834 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75969 -0.00003 0.00000 -0.00005 -0.00005 2.75964 R7 2.58592 0.00003 0.00000 0.00005 0.00005 2.58597 R8 2.76017 -0.00001 0.00000 -0.00007 -0.00007 2.76011 R9 2.59689 0.00005 0.00000 0.00012 0.00012 2.59701 R10 2.55870 0.00001 0.00000 0.00003 0.00003 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.04712 0.00000 0.00000 -0.00002 -0.00002 2.04710 R14 3.97365 -0.00001 0.00000 0.00044 0.00044 3.97409 R15 2.04947 0.00000 0.00000 0.00001 0.00001 2.04947 R16 2.04792 0.00000 0.00000 0.00002 0.00002 2.04794 R17 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R18 2.74342 0.00005 0.00000 0.00014 0.00014 2.74355 R19 4.08124 0.00001 0.00000 0.00027 0.00027 4.08152 R20 2.69446 0.00001 0.00000 0.00006 0.00006 2.69452 A1 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A2 2.12733 0.00000 0.00000 -0.00001 -0.00001 2.12732 A3 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12379 -0.00001 0.00000 -0.00003 -0.00003 2.12376 A5 2.11795 0.00000 0.00000 0.00001 0.00001 2.11796 A6 2.04139 0.00000 0.00000 0.00002 0.00002 2.04141 A7 2.06086 0.00001 0.00000 0.00002 0.00002 2.06088 A8 2.10314 0.00003 0.00000 0.00007 0.00007 2.10321 A9 2.11248 -0.00004 0.00000 -0.00009 -0.00009 2.11240 A10 2.05202 0.00000 0.00000 0.00003 0.00003 2.05205 A11 2.12217 -0.00002 0.00000 -0.00010 -0.00010 2.12206 A12 2.10218 0.00002 0.00000 0.00009 0.00009 2.10227 A13 2.12235 0.00000 0.00000 -0.00003 -0.00003 2.12232 A14 2.04269 0.00000 0.00000 0.00002 0.00002 2.04272 A15 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10863 A17 2.05358 0.00000 0.00000 0.00001 0.00001 2.05359 A18 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12096 A19 2.13284 0.00002 0.00000 0.00013 0.00013 2.13297 A20 1.70449 -0.00004 0.00000 -0.00028 -0.00028 1.70422 A21 2.16420 0.00000 0.00000 -0.00005 -0.00005 2.16415 A22 1.74802 0.00002 0.00000 0.00026 0.00026 1.74828 A23 1.97863 -0.00001 0.00000 -0.00008 -0.00008 1.97855 A24 2.14322 0.00000 0.00000 -0.00004 -0.00004 2.14319 A25 2.11787 0.00000 0.00000 -0.00002 -0.00002 2.11785 A26 1.96295 0.00000 0.00000 0.00003 0.00003 1.96298 A27 2.11838 -0.00003 0.00000 -0.00032 -0.00032 2.11806 A28 1.98703 -0.00001 0.00000 -0.00021 -0.00021 1.98682 A29 2.27724 0.00000 0.00000 -0.00014 -0.00014 2.27710 D1 0.02355 0.00000 0.00000 -0.00024 -0.00024 0.02331 D2 -3.12932 0.00000 0.00000 -0.00008 -0.00008 -3.12940 D3 -3.12567 0.00000 0.00000 -0.00033 -0.00033 -3.12600 D4 0.00464 0.00000 0.00000 -0.00017 -0.00017 0.00447 D5 0.00125 0.00000 0.00000 0.00039 0.00039 0.00164 D6 3.13758 0.00000 0.00000 0.00046 0.00046 3.13805 D7 -3.13301 0.00000 0.00000 0.00048 0.00048 -3.13253 D8 0.00332 0.00000 0.00000 0.00055 0.00055 0.00387 D9 -0.03388 0.00000 0.00000 -0.00028 -0.00028 -0.03416 D10 -3.05259 0.00000 0.00000 -0.00027 -0.00027 -3.05286 D11 3.11852 0.00000 0.00000 -0.00043 -0.00043 3.11809 D12 0.09981 0.00000 0.00000 -0.00042 -0.00042 0.09939 D13 0.01983 0.00000 0.00000 0.00064 0.00064 0.02047 D14 -2.99698 0.00000 0.00000 0.00050 0.00050 -2.99648 D15 3.03785 0.00000 0.00000 0.00064 0.00064 3.03850 D16 0.02104 0.00000 0.00000 0.00051 0.00051 0.02155 D17 0.10957 0.00000 0.00000 -0.00063 -0.00063 0.10894 D18 1.97975 0.00001 0.00000 -0.00046 -0.00046 1.97929 D19 -2.89169 -0.00001 0.00000 -0.00071 -0.00071 -2.89240 D20 -2.90547 0.00000 0.00000 -0.00064 -0.00064 -2.90611 D21 -1.03529 0.00001 0.00000 -0.00046 -0.00046 -1.03575 D22 0.37645 -0.00001 0.00000 -0.00071 -0.00071 0.37574 D23 0.00356 0.00000 0.00000 -0.00051 -0.00051 0.00305 D24 -3.13943 0.00000 0.00000 -0.00058 -0.00058 -3.14002 D25 3.02187 0.00000 0.00000 -0.00039 -0.00039 3.02148 D26 -0.12112 0.00000 0.00000 -0.00047 -0.00047 -0.12159 D27 -0.47122 0.00001 0.00000 -0.00005 -0.00005 -0.47127 D28 3.06052 0.00000 0.00000 0.00002 0.00002 3.06054 D29 2.79869 0.00000 0.00000 -0.00018 -0.00018 2.79851 D30 0.04724 -0.00001 0.00000 -0.00011 -0.00011 0.04713 D31 -0.01478 0.00000 0.00000 0.00000 0.00000 -0.01479 D32 3.13227 0.00000 0.00000 -0.00008 -0.00008 3.13219 D33 3.12827 0.00000 0.00000 0.00007 0.00007 3.12835 D34 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D35 0.69752 -0.00002 0.00000 -0.00010 -0.00010 0.69742 D36 2.87526 -0.00001 0.00000 0.00003 0.00003 2.87529 D37 -1.78183 0.00000 0.00000 0.00010 0.00010 -1.78174 D38 -2.34484 0.00000 0.00000 0.00020 0.00019 -2.34465 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002395 0.001800 NO RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-4.555648D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.792482 0.022975 -0.786250 2 6 0 1.997073 1.091336 -0.545200 3 6 0 0.823313 0.994206 0.317029 4 6 0 0.495970 -0.309319 0.888218 5 6 0 1.384433 -1.426116 0.577240 6 6 0 2.475916 -1.267010 -0.208081 7 1 0 0.085904 2.966621 -0.121419 8 1 0 3.676006 0.094998 -1.416762 9 1 0 2.211709 2.067967 -0.979980 10 6 0 -0.022080 2.060435 0.462241 11 6 0 -0.678800 -0.522509 1.568738 12 1 0 1.131195 -2.394968 1.006688 13 1 0 3.142967 -2.099541 -0.432314 14 1 0 -1.208457 0.267976 2.087441 15 8 0 -1.703790 1.213655 -0.474464 16 16 0 -2.062053 -0.178204 -0.269103 17 8 0 -1.867800 -1.316850 -1.105095 18 1 0 -0.772555 2.137575 1.241375 19 1 0 -0.951854 -1.507355 1.926190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353579 0.000000 3 C 2.457263 1.459653 0.000000 4 C 2.861508 2.503963 1.460338 0.000000 5 C 2.437535 2.823609 2.498104 1.460585 0.000000 6 C 1.448639 2.429967 2.849550 2.457484 1.354024 7 H 4.053715 2.710876 2.150913 3.452434 4.633620 8 H 1.087818 2.138019 3.457234 3.948295 3.397226 9 H 2.134671 1.090371 2.182393 3.476408 3.913814 10 C 3.692117 2.455824 1.368437 2.462837 3.761322 11 C 4.230050 3.772735 2.474579 1.374279 2.460996 12 H 3.438161 3.913109 3.472308 2.183455 1.089600 13 H 2.180181 3.392273 3.938729 3.457643 2.136620 14 H 4.932102 4.228965 2.791031 2.162516 3.445828 15 O 4.661694 3.703560 2.657229 3.002549 4.196617 16 S 4.886146 4.261979 3.169137 2.810706 3.761894 17 O 4.859529 4.588037 3.821714 3.252049 3.663224 18 H 4.614356 3.457934 2.169909 2.778699 4.218242 19 H 4.870246 4.642967 3.463874 2.146828 2.698982 6 7 8 9 10 6 C 0.000000 7 H 4.862437 0.000000 8 H 2.180870 4.776291 0.000000 9 H 3.433323 2.462468 2.495506 0.000000 10 C 4.214405 1.083278 4.590145 2.658923 0.000000 11 C 3.696431 3.951636 5.315907 4.643444 2.885692 12 H 2.134532 5.577803 4.306867 5.003214 4.634338 13 H 1.090113 5.925225 2.463590 4.305265 5.303127 14 H 4.604368 3.719827 6.013928 4.934224 2.694749 15 O 4.867710 2.529928 5.575081 4.039372 2.102999 16 S 4.667160 3.811228 5.858078 4.880130 3.115744 17 O 4.435649 4.809646 5.729244 5.302361 4.155632 18 H 4.923889 1.811484 5.570234 3.720900 1.084534 19 H 4.045057 5.028529 5.929583 5.588997 3.966958 11 12 13 14 15 11 C 0.000000 12 H 2.664223 0.000000 13 H 4.593163 2.491030 0.000000 14 H 1.083723 3.705843 5.557805 0.000000 15 O 2.870460 4.822148 5.871125 2.775431 0.000000 16 S 2.325853 4.091273 5.550713 2.545781 1.451826 17 O 3.032174 3.823079 5.115958 3.624733 2.613054 18 H 2.681791 4.921716 6.007138 2.097913 2.159845 19 H 1.082706 2.443857 4.762435 1.801013 3.705731 16 17 18 19 16 S 0.000000 17 O 1.425879 0.000000 18 H 3.050767 4.317237 0.000000 19 H 2.796157 3.172371 3.713036 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 2.778476 0.149045 -0.766954 2 6 0 1.935733 1.173667 -0.498418 3 6 0 0.762661 0.998600 0.352370 4 6 0 0.489610 -0.335138 0.880738 5 6 0 1.427819 -1.401887 0.541446 6 6 0 2.515560 -1.170921 -0.231118 7 1 0 -0.058023 2.949696 -0.029903 8 1 0 3.661428 0.279157 -1.388897 9 1 0 2.109759 2.171812 -0.901320 10 6 0 -0.129400 2.021902 0.524710 11 6 0 -0.678396 -0.620474 1.546312 12 1 0 1.214916 -2.393782 0.938995 13 1 0 3.219650 -1.966173 -0.476429 14 1 0 -1.244992 0.129600 2.085583 15 8 0 -1.767267 1.132217 -0.449177 16 16 0 -2.065341 -0.279668 -0.289396 17 8 0 -1.816840 -1.382133 -1.158849 18 1 0 -0.886779 2.041905 1.300720 19 1 0 -0.910001 -1.626959 1.871273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574584 0.8108116 0.6889286 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0648922227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_3\Ex_3_endo_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000038 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824579440E-02 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000138 -0.000001891 -0.000000274 2 6 -0.000001956 0.000000147 -0.000000277 3 6 0.000002280 -0.000005307 0.000004469 4 6 0.000011530 0.000002483 -0.000003717 5 6 -0.000001881 0.000000904 0.000001373 6 6 0.000001513 0.000000958 -0.000001399 7 1 -0.000000339 -0.000003599 -0.000005693 8 1 0.000001240 0.000000334 0.000001721 9 1 0.000000575 0.000000409 0.000000963 10 6 -0.000000408 0.000009644 -0.000001290 11 6 -0.000000302 -0.000005180 0.000000975 12 1 0.000000245 0.000000150 0.000000470 13 1 -0.000000847 -0.000000317 -0.000001489 14 1 -0.000003486 0.000000821 -0.000003934 15 8 0.000003478 0.000004931 0.000004416 16 16 -0.000011799 -0.000005135 -0.000004288 17 8 0.000001530 -0.000000241 0.000003348 18 1 -0.000000798 0.000001654 0.000004710 19 1 -0.000000712 -0.000000765 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011799 RMS 0.000003532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018490 RMS 0.000004816 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04861 0.00365 0.00734 0.00777 0.00970 Eigenvalues --- 0.01126 0.01822 0.01935 0.02242 0.02302 Eigenvalues --- 0.02530 0.02727 0.02930 0.03061 0.03148 Eigenvalues --- 0.03424 0.05625 0.06929 0.08099 0.08440 Eigenvalues --- 0.09168 0.10369 0.10777 0.10933 0.11139 Eigenvalues --- 0.11253 0.12556 0.14688 0.14816 0.16454 Eigenvalues --- 0.17477 0.23162 0.25909 0.26224 0.26542 Eigenvalues --- 0.26791 0.27356 0.27470 0.27810 0.28011 Eigenvalues --- 0.33489 0.39481 0.40846 0.44515 0.45355 Eigenvalues --- 0.49924 0.59715 0.65260 0.70656 0.71447 Eigenvalues --- 0.83140 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D29 D19 1 -0.71270 -0.32053 0.28297 -0.25853 0.23969 R19 R18 A29 R9 D30 1 -0.18311 0.14350 -0.13883 0.11812 0.11272 RFO step: Lambda0=1.379770846D-10 Lambda=-1.47423716D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017798 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75964 0.00000 0.00000 -0.00001 -0.00001 2.75962 R7 2.58597 0.00001 0.00000 0.00001 0.00001 2.58599 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R10 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R14 3.97409 0.00001 0.00000 0.00003 0.00003 3.97412 R15 2.04947 0.00001 0.00000 0.00002 0.00002 2.04949 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R17 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R18 2.74355 0.00001 0.00000 0.00001 0.00001 2.74356 R19 4.08152 -0.00001 0.00000 0.00001 0.00001 4.08152 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A5 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11795 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06088 -0.00001 0.00000 -0.00002 -0.00002 2.06086 A8 2.10321 -0.00001 0.00000 -0.00004 -0.00004 2.10317 A9 2.11240 0.00002 0.00000 0.00006 0.00006 2.11245 A10 2.05205 0.00000 0.00000 0.00001 0.00001 2.05205 A11 2.12206 0.00000 0.00000 0.00001 0.00001 2.12207 A12 2.10227 -0.00001 0.00000 -0.00002 -0.00002 2.10224 A13 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A17 2.05359 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 -0.00001 0.00000 -0.00006 -0.00006 2.13291 A20 1.70422 0.00002 0.00000 0.00009 0.00009 1.70431 A21 2.16415 0.00000 0.00000 -0.00001 -0.00001 2.16414 A22 1.74828 -0.00001 0.00000 -0.00010 -0.00010 1.74818 A23 1.97855 0.00001 0.00000 0.00007 0.00007 1.97862 A24 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A25 2.11785 0.00000 0.00000 0.00000 0.00000 2.11785 A26 1.96298 0.00000 0.00000 0.00001 0.00001 1.96300 A27 2.11806 0.00001 0.00000 0.00016 0.00016 2.11822 A28 1.98682 0.00000 0.00000 0.00025 0.00025 1.98707 A29 2.27710 0.00000 0.00000 0.00004 0.00004 2.27714 D1 0.02331 0.00000 0.00000 0.00004 0.00004 0.02335 D2 -3.12940 0.00000 0.00000 -0.00002 -0.00002 -3.12943 D3 -3.12600 0.00000 0.00000 0.00007 0.00007 -3.12594 D4 0.00447 0.00000 0.00000 0.00001 0.00001 0.00448 D5 0.00164 0.00000 0.00000 -0.00003 -0.00003 0.00161 D6 3.13805 0.00000 0.00000 -0.00003 -0.00003 3.13802 D7 -3.13253 0.00000 0.00000 -0.00006 -0.00006 -3.13259 D8 0.00387 0.00000 0.00000 -0.00006 -0.00006 0.00382 D9 -0.03416 0.00000 0.00000 -0.00009 -0.00009 -0.03425 D10 -3.05286 0.00000 0.00000 -0.00008 -0.00008 -3.05295 D11 3.11809 0.00000 0.00000 -0.00003 -0.00003 3.11806 D12 0.09939 0.00000 0.00000 -0.00003 -0.00003 0.09936 D13 0.02047 0.00000 0.00000 0.00013 0.00013 0.02060 D14 -2.99648 0.00000 0.00000 0.00019 0.00019 -2.99629 D15 3.03850 0.00000 0.00000 0.00012 0.00012 3.03861 D16 0.02155 0.00000 0.00000 0.00018 0.00018 0.02173 D17 0.10894 0.00000 0.00000 0.00019 0.00019 0.10913 D18 1.97929 0.00000 0.00000 0.00011 0.00011 1.97940 D19 -2.89240 0.00001 0.00000 0.00016 0.00016 -2.89225 D20 -2.90611 0.00000 0.00000 0.00021 0.00021 -2.90590 D21 -1.03575 0.00000 0.00000 0.00012 0.00012 -1.03563 D22 0.37574 0.00001 0.00000 0.00017 0.00017 0.37591 D23 0.00305 0.00000 0.00000 -0.00013 -0.00013 0.00292 D24 -3.14002 0.00000 0.00000 -0.00012 -0.00012 -3.14014 D25 3.02148 0.00000 0.00000 -0.00019 -0.00019 3.02130 D26 -0.12159 0.00000 0.00000 -0.00018 -0.00018 -0.12177 D27 -0.47127 0.00000 0.00000 -0.00001 -0.00001 -0.47129 D28 3.06054 0.00000 0.00000 -0.00006 -0.00006 3.06048 D29 2.79851 0.00001 0.00000 0.00005 0.00005 2.79855 D30 0.04713 0.00000 0.00000 0.00001 0.00001 0.04714 D31 -0.01479 0.00000 0.00000 0.00008 0.00008 -0.01471 D32 3.13219 0.00000 0.00000 0.00007 0.00007 3.13227 D33 3.12835 0.00000 0.00000 0.00007 0.00007 3.12842 D34 -0.00786 0.00000 0.00000 0.00007 0.00007 -0.00779 D35 0.69742 0.00001 0.00000 -0.00028 -0.00028 0.69714 D36 2.87529 0.00001 0.00000 -0.00034 -0.00034 2.87495 D37 -1.78174 0.00000 0.00000 0.00036 0.00036 -1.78138 D38 -2.34465 0.00000 0.00000 0.00027 0.00027 -2.34438 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000546 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-7.302204D-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) 1.4597 -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) 1.3684 -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(10,15) 2.103 -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) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,18) 2.1598 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2222 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8864 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8899 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6825 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3503 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9643 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0795 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.505 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0314 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5736 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5853 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4509 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.039 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3609 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8154 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.662 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5219 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.2102 -DE/DX = 0.0 ! ! A20 A(3,10,15) 97.6444 -DE/DX = 0.0 ! ! A21 A(3,10,18) 123.9966 -DE/DX = 0.0 ! ! A22 A(7,10,15) 100.1693 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.3626 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.7955 -DE/DX = 0.0 ! ! A25 A(4,11,19) 121.344 -DE/DX = 0.0 ! ! A26 A(14,11,19) 112.4708 -DE/DX = 0.0 ! ! A27 A(10,15,16) 121.3558 -DE/DX = 0.0 ! ! A28 A(16,15,18) 113.8364 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.468 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.3356 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.3017 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.1069 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2559 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0941 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.797 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4808 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.222 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.957 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.9162 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6535 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.6944 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1727 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.6857 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.093 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2347 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 6.2417 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 113.4051 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -165.7226 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.5076 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -59.3442 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 21.5282 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.175 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9097 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.1183 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.9664 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -27.0018 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 175.3561 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 160.3427 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 2.7006 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.8473 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.4615 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.241 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.4502 -DE/DX = 0.0 ! ! D35 D(3,10,15,16) 39.9593 -DE/DX = 0.0 ! ! D36 D(7,10,15,16) 164.742 -DE/DX = 0.0 ! ! D37 D(10,15,16,17) -102.086 -DE/DX = 0.0 ! ! D38 D(18,15,16,17) -134.3385 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.792482 0.022975 -0.786250 2 6 0 1.997073 1.091336 -0.545200 3 6 0 0.823313 0.994206 0.317029 4 6 0 0.495970 -0.309319 0.888218 5 6 0 1.384433 -1.426116 0.577240 6 6 0 2.475916 -1.267010 -0.208081 7 1 0 0.085904 2.966621 -0.121419 8 1 0 3.676006 0.094998 -1.416762 9 1 0 2.211709 2.067967 -0.979980 10 6 0 -0.022080 2.060435 0.462241 11 6 0 -0.678800 -0.522509 1.568738 12 1 0 1.131195 -2.394968 1.006688 13 1 0 3.142967 -2.099541 -0.432314 14 1 0 -1.208457 0.267976 2.087441 15 8 0 -1.703790 1.213655 -0.474464 16 16 0 -2.062053 -0.178204 -0.269103 17 8 0 -1.867800 -1.316850 -1.105095 18 1 0 -0.772555 2.137575 1.241375 19 1 0 -0.951854 -1.507355 1.926190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353579 0.000000 3 C 2.457263 1.459653 0.000000 4 C 2.861508 2.503963 1.460338 0.000000 5 C 2.437535 2.823609 2.498104 1.460585 0.000000 6 C 1.448639 2.429967 2.849550 2.457484 1.354024 7 H 4.053715 2.710876 2.150913 3.452434 4.633620 8 H 1.087818 2.138019 3.457234 3.948295 3.397226 9 H 2.134671 1.090371 2.182393 3.476408 3.913814 10 C 3.692117 2.455824 1.368437 2.462837 3.761322 11 C 4.230050 3.772735 2.474579 1.374279 2.460996 12 H 3.438161 3.913109 3.472308 2.183455 1.089600 13 H 2.180181 3.392273 3.938729 3.457643 2.136620 14 H 4.932102 4.228965 2.791031 2.162516 3.445828 15 O 4.661694 3.703560 2.657229 3.002549 4.196617 16 S 4.886146 4.261979 3.169137 2.810706 3.761894 17 O 4.859529 4.588037 3.821714 3.252049 3.663224 18 H 4.614356 3.457934 2.169909 2.778699 4.218242 19 H 4.870246 4.642967 3.463874 2.146828 2.698982 6 7 8 9 10 6 C 0.000000 7 H 4.862437 0.000000 8 H 2.180870 4.776291 0.000000 9 H 3.433323 2.462468 2.495506 0.000000 10 C 4.214405 1.083278 4.590145 2.658923 0.000000 11 C 3.696431 3.951636 5.315907 4.643444 2.885692 12 H 2.134532 5.577803 4.306867 5.003214 4.634338 13 H 1.090113 5.925225 2.463590 4.305265 5.303127 14 H 4.604368 3.719827 6.013928 4.934224 2.694749 15 O 4.867710 2.529928 5.575081 4.039372 2.102999 16 S 4.667160 3.811228 5.858078 4.880130 3.115744 17 O 4.435649 4.809646 5.729244 5.302361 4.155632 18 H 4.923889 1.811484 5.570234 3.720900 1.084534 19 H 4.045057 5.028529 5.929583 5.588997 3.966958 11 12 13 14 15 11 C 0.000000 12 H 2.664223 0.000000 13 H 4.593163 2.491030 0.000000 14 H 1.083723 3.705843 5.557805 0.000000 15 O 2.870460 4.822148 5.871125 2.775431 0.000000 16 S 2.325853 4.091273 5.550713 2.545781 1.451826 17 O 3.032174 3.823079 5.115958 3.624733 2.613054 18 H 2.681791 4.921716 6.007138 2.097913 2.159845 19 H 1.082706 2.443857 4.762435 1.801013 3.705731 16 17 18 19 16 S 0.000000 17 O 1.425879 0.000000 18 H 3.050767 4.317237 0.000000 19 H 2.796157 3.172371 3.713036 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 2.778476 0.149045 -0.766954 2 6 0 1.935733 1.173667 -0.498418 3 6 0 0.762661 0.998600 0.352370 4 6 0 0.489610 -0.335138 0.880738 5 6 0 1.427819 -1.401887 0.541446 6 6 0 2.515560 -1.170921 -0.231118 7 1 0 -0.058023 2.949696 -0.029903 8 1 0 3.661428 0.279157 -1.388897 9 1 0 2.109759 2.171812 -0.901320 10 6 0 -0.129400 2.021902 0.524710 11 6 0 -0.678396 -0.620474 1.546312 12 1 0 1.214916 -2.393782 0.938995 13 1 0 3.219650 -1.966173 -0.476429 14 1 0 -1.244992 0.129600 2.085583 15 8 0 -1.767267 1.132217 -0.449177 16 16 0 -2.065341 -0.279668 -0.289396 17 8 0 -1.816840 -1.382133 -1.158849 18 1 0 -0.886779 2.041905 1.300720 19 1 0 -0.910001 -1.626959 1.871273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574584 0.8108116 0.6889286 ********************************************************************** 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 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56410 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.01505 0.27694 -0.16398 0.36627 0.17671 2 1PX -0.00851 -0.09260 0.04628 -0.03902 -0.04929 3 1PY -0.00031 -0.00294 0.00636 -0.04768 0.13498 4 1PZ 0.00494 0.06169 -0.03270 0.03948 -0.00472 5 2 C 1S 0.02355 0.30725 -0.15141 0.14493 0.38239 6 1PX -0.01037 -0.03228 -0.00479 0.13180 -0.03106 7 1PY -0.00767 -0.09034 0.05327 -0.10975 0.01349 8 1PZ 0.00674 0.04647 -0.01383 -0.05437 0.01746 9 3 C 1S 0.06820 0.38384 -0.10962 -0.27885 0.29212 10 1PX -0.02354 0.01061 -0.04871 0.16612 0.03748 11 1PY -0.01771 -0.05940 0.03623 -0.04585 0.19155 12 1PZ 0.00482 -0.00585 0.01388 -0.08311 -0.08854 13 4 C 1S 0.09727 0.38049 -0.12672 -0.27199 -0.30993 14 1PX -0.03426 0.03685 -0.04713 0.15043 0.04021 15 1PY 0.00678 0.03571 0.01152 -0.08260 0.18564 16 1PZ -0.00917 -0.04392 0.02569 -0.06013 -0.06059 17 5 C 1S 0.03680 0.30300 -0.16228 0.15000 -0.36709 18 1PX -0.01454 0.00724 -0.01903 0.15422 0.04000 19 1PY 0.01571 0.10460 -0.04554 -0.00651 -0.01963 20 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01960 21 6 C 1S 0.01745 0.28020 -0.16932 0.37492 -0.15801 22 1PX -0.00949 -0.07615 0.03871 -0.01536 0.08769 23 1PY 0.00541 0.07248 -0.03899 0.06649 0.07888 24 1PZ 0.00376 0.03008 -0.01485 -0.00705 -0.07869 25 7 H 1S 0.01079 0.06885 -0.00172 -0.11757 0.14626 26 8 H 1S 0.00299 0.07872 -0.04974 0.13847 0.07086 27 9 H 1S 0.00664 0.09597 -0.04538 0.03483 0.17744 28 10 C 1S 0.04408 0.20570 -0.00357 -0.33843 0.31401 29 1PX -0.00053 0.05323 -0.03962 -0.04409 0.08910 30 1PY -0.02948 -0.08543 0.00443 0.08566 -0.03170 31 1PZ -0.00117 -0.00996 0.00107 -0.01456 -0.04007 32 11 C 1S 0.09887 0.18264 -0.02664 -0.30871 -0.30684 33 1PX -0.00114 0.08345 -0.03497 -0.07196 -0.09602 34 1PY 0.01571 0.03645 0.01517 -0.05434 0.02754 35 1PZ -0.04586 -0.04854 0.01270 0.04141 0.04128 36 12 H 1S 0.01327 0.09189 -0.05032 0.03753 -0.16769 37 13 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06413 38 14 H 1S 0.04546 0.07306 0.00803 -0.13947 -0.09543 39 15 O 1S 0.39513 0.16906 0.59368 0.15452 0.03063 40 1PX -0.02483 0.01493 -0.04286 -0.05873 0.02199 41 1PY -0.23578 -0.03167 -0.17857 -0.06511 0.01468 42 1PZ 0.00749 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0.14544 0.10891 -0.12681 24 1PZ 0.09582 -0.12550 -0.13065 -0.02702 0.00520 25 7 H 1S 0.16776 0.13581 -0.17390 0.08565 -0.13452 26 8 H 1S -0.12726 0.19353 0.05822 0.12451 -0.15391 27 9 H 1S -0.12568 -0.06556 -0.24986 -0.04252 0.05751 28 10 C 1S 0.36729 0.27446 -0.15001 0.12080 -0.20911 29 1PX 0.01727 -0.09133 0.02568 -0.14433 0.10422 30 1PY -0.00272 0.05760 -0.17512 0.07432 -0.11821 31 1PZ -0.00293 0.05003 0.04925 0.02348 -0.07160 32 11 C 1S -0.33201 0.31788 -0.16511 -0.09025 0.23976 33 1PX -0.02960 -0.09550 0.07814 0.16669 -0.10615 34 1PY 0.00327 0.02339 0.14302 -0.01676 0.00501 35 1PZ 0.01045 0.05888 -0.08028 -0.02333 0.13813 36 12 H 1S 0.11608 -0.07447 -0.25268 0.02461 -0.06669 37 13 H 1S 0.15052 0.18171 0.05570 -0.11080 0.16353 38 14 H 1S -0.13516 0.20956 -0.07441 -0.10492 0.18002 39 15 O 1S 0.05731 -0.05198 -0.03152 0.41802 0.29728 40 1PX 0.03521 0.04907 -0.00429 0.07431 0.01831 41 1PY 0.03715 0.03395 -0.03244 0.25307 0.15720 42 1PZ 0.00896 0.05785 -0.01114 -0.02188 -0.04158 43 16 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1PX -0.04418 -0.00837 -0.24954 -0.12800 0.11595 45 1PY 0.07940 -0.05549 -0.06345 -0.05521 -0.05335 46 1PZ 0.34089 -0.00658 0.24287 0.13851 -0.02366 47 1D 0 -0.04884 0.00613 -0.04651 -0.01240 0.00823 48 1D+1 0.01743 -0.00050 0.03383 0.02079 -0.01474 49 1D-1 0.01011 0.00270 0.02946 0.00885 0.02581 50 1D+2 -0.04062 0.00252 -0.05453 -0.01552 0.00855 51 1D-2 0.00597 -0.00169 -0.00106 -0.00291 -0.00700 52 17 O 1S 0.20931 -0.04084 0.06799 0.02767 -0.06067 53 1PX 0.03620 -0.02996 -0.24976 -0.14093 0.10613 54 1PY -0.37225 0.03602 -0.27047 -0.14041 0.12738 55 1PZ 0.02244 0.05638 0.17380 0.10490 0.08061 56 18 H 1S 0.12420 -0.11241 -0.01219 -0.27502 0.09308 57 19 H 1S 0.00473 0.02799 0.00581 -0.28432 -0.27234 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S 0.00549 -0.02910 -0.00091 0.01795 0.00650 2 1PX 0.19362 -0.25699 -0.15972 -0.03877 -0.02849 3 1PY 0.20730 0.10011 -0.07040 -0.25487 -0.03226 4 1PZ 0.22893 0.15142 -0.08836 0.17823 0.08667 5 2 C 1S 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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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826408 Mulliken charges: 1 1 C -0.209050 2 C -0.079281 3 C -0.141886 4 C 0.191530 5 C -0.243015 6 C -0.058293 7 H 0.147418 8 H 0.153604 9 H 0.143521 10 C -0.101523 11 C -0.529597 12 H 0.161784 13 H 0.142548 14 H 0.173328 15 O -0.645450 16 S 1.191541 17 O -0.621909 18 H 0.151137 19 H 0.173592 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055446 2 C 0.064241 3 C -0.141886 4 C 0.191530 5 C -0.081231 6 C 0.084254 10 C 0.197032 11 C -0.182677 15 O -0.645450 16 S 1.191541 17 O -0.621909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4338 Y= 1.3977 Z= 2.4962 Tot= 2.8936 N-N= 3.410648922227D+02 E-N=-6.107098258626D+02 KE=-3.438857164015D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166873 -0.910253 2 O -1.097434 -1.073361 3 O -1.081535 -0.901443 4 O -1.015904 -1.014809 5 O -0.989766 -1.004418 6 O -0.902938 -0.910540 7 O -0.846327 -0.860954 8 O -0.773033 -0.778208 9 O -0.746389 -0.663247 10 O -0.713359 -0.678521 11 O -0.633005 -0.623535 12 O -0.610608 -0.581182 13 O -0.591275 -0.608800 14 O -0.564098 -0.457049 15 O -0.542225 -0.411860 16 O -0.534579 -0.438546 17 O -0.527147 -0.524049 18 O -0.517158 -0.439386 19 O -0.510286 -0.510905 20 O -0.496222 -0.483940 21 O -0.478663 -0.444141 22 O -0.454125 -0.442672 23 O -0.439602 -0.332768 24 O -0.433487 -0.429638 25 O -0.424426 -0.287680 26 O -0.399863 -0.381529 27 O -0.378279 -0.372096 28 O -0.341876 -0.293129 29 O -0.310619 -0.335626 30 V -0.035471 -0.293181 31 V -0.008133 -0.172464 32 V 0.022673 -0.138812 33 V 0.031839 -0.272270 34 V 0.045124 -0.197288 35 V 0.093209 -0.224268 36 V 0.104188 -0.046682 37 V 0.140919 -0.216704 38 V 0.143109 -0.210924 39 V 0.158654 -0.229721 40 V 0.169281 -0.198196 41 V 0.181684 -0.213866 42 V 0.187311 -0.207656 43 V 0.193703 -0.211953 44 V 0.206812 -0.223423 45 V 0.208164 -0.236790 46 V 0.212829 -0.253318 47 V 0.214349 -0.248313 48 V 0.214703 -0.242290 49 V 0.223192 -0.221072 50 V 0.224974 -0.220851 51 V 0.226756 -0.233530 52 V 0.233126 -0.242222 53 V 0.284568 -0.064578 54 V 0.294006 -0.120918 55 V 0.300047 -0.096025 56 V 0.305195 -0.103164 57 V 0.335976 -0.038826 Total kinetic energy from orbitals=-3.438857164015D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RPM6|ZDO|C8H8O2S1|TFI15|08-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,2.7924816291,0 .0229752677,-0.7862502693|C,1.9970728904,1.0913364064,-0.5452004075|C, 0.8233125351,0.9942056294,0.3170287354|C,0.4959704036,-0.3093189481,0. 888218137|C,1.3844325879,-1.4261162421,0.5772403427|C,2.4759158292,-1. 2670100307,-0.2080809092|H,0.0859044377,2.9666205428,-0.1214186827|H,3 .6760057308,0.0949983942,-1.4167624008|H,2.2117086933,2.0679671568,-0. 9799803189|C,-0.0220799381,2.0604353532,0.4622411204|C,-0.6788003019,- 0.5225091881,1.5687377295|H,1.1311946217,-2.3949681151,1.0066877967|H, 3.1429674939,-2.0995413064,-0.4323136453|H,-1.2084569328,0.2679763015, 2.0874406122|O,-1.703790227,1.2136548464,-0.4744639602|S,-2.0620530018 ,-0.178204499,-0.2691025669|O,-1.8677999854,-1.3168499467,-1.105094543 6|H,-0.7725552851,2.1375750896,1.2413747479|H,-0.9518541807,-1.5073547 119,1.9261904826||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMS D=6.369e-009|RMSF=3.532e-006|Dipole=0.2011847,0.5719822,0.963515|PG=C0 1 [X(C8H8O2S1)]||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 11:04:48 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computation TS\Excercise_3\Ex_3_endo_TS_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7924816291,0.0229752677,-0.7862502693 C,0,1.9970728904,1.0913364064,-0.5452004075 C,0,0.8233125351,0.9942056294,0.3170287354 C,0,0.4959704036,-0.3093189481,0.888218137 C,0,1.3844325879,-1.4261162421,0.5772403427 C,0,2.4759158292,-1.2670100307,-0.2080809092 H,0,0.0859044377,2.9666205428,-0.1214186827 H,0,3.6760057308,0.0949983942,-1.4167624008 H,0,2.2117086933,2.0679671568,-0.9799803189 C,0,-0.0220799381,2.0604353532,0.4622411204 C,0,-0.6788003019,-0.5225091881,1.5687377295 H,0,1.1311946217,-2.3949681151,1.0066877967 H,0,3.1429674939,-2.0995413064,-0.4323136453 H,0,-1.2084569328,0.2679763015,2.0874406122 O,0,-1.703790227,1.2136548464,-0.4744639602 S,0,-2.0620530018,-0.178204499,-0.2691025669 O,0,-1.8677999854,-1.3168499467,-1.1050945436 H,0,-0.7725552851,2.1375750896,1.2413747479 H,0,-0.9518541807,-1.5073547119,1.9261904826 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) 1.4597 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) 1.3684 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(10,15) 2.103 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) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.1598 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2222 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8864 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8899 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6825 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3503 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9643 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0795 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.505 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0314 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5736 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5853 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4509 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.039 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3609 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8154 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.662 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5219 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.2102 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 97.6444 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 123.9966 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 100.1693 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.3626 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.7955 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 121.344 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 112.4708 calculate D2E/DX2 analytically ! ! A27 A(10,15,16) 121.3558 calculate D2E/DX2 analytically ! ! A28 A(16,15,18) 113.8364 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.468 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.3356 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3017 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.1069 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2559 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0941 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.797 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4808 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.222 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.957 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.9162 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.6535 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.6944 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1727 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.6857 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.093 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2347 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 6.2417 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 113.4051 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -165.7226 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.5076 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -59.3442 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 21.5282 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.175 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.9097 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.1183 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -6.9664 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -27.0018 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 175.3561 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 160.3427 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 2.7006 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.8473 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.4615 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.241 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4502 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,16) 39.9593 calculate D2E/DX2 analytically ! ! D36 D(7,10,15,16) 164.742 calculate D2E/DX2 analytically ! ! D37 D(10,15,16,17) -102.086 calculate D2E/DX2 analytically ! ! D38 D(18,15,16,17) -134.3385 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 2.792482 0.022975 -0.786250 2 6 0 1.997073 1.091336 -0.545200 3 6 0 0.823313 0.994206 0.317029 4 6 0 0.495970 -0.309319 0.888218 5 6 0 1.384433 -1.426116 0.577240 6 6 0 2.475916 -1.267010 -0.208081 7 1 0 0.085904 2.966621 -0.121419 8 1 0 3.676006 0.094998 -1.416762 9 1 0 2.211709 2.067967 -0.979980 10 6 0 -0.022080 2.060435 0.462241 11 6 0 -0.678800 -0.522509 1.568738 12 1 0 1.131195 -2.394968 1.006688 13 1 0 3.142967 -2.099541 -0.432314 14 1 0 -1.208457 0.267976 2.087441 15 8 0 -1.703790 1.213655 -0.474464 16 16 0 -2.062053 -0.178204 -0.269103 17 8 0 -1.867800 -1.316850 -1.105095 18 1 0 -0.772555 2.137575 1.241375 19 1 0 -0.951854 -1.507355 1.926190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353579 0.000000 3 C 2.457263 1.459653 0.000000 4 C 2.861508 2.503963 1.460338 0.000000 5 C 2.437535 2.823609 2.498104 1.460585 0.000000 6 C 1.448639 2.429967 2.849550 2.457484 1.354024 7 H 4.053715 2.710876 2.150913 3.452434 4.633620 8 H 1.087818 2.138019 3.457234 3.948295 3.397226 9 H 2.134671 1.090371 2.182393 3.476408 3.913814 10 C 3.692117 2.455824 1.368437 2.462837 3.761322 11 C 4.230050 3.772735 2.474579 1.374279 2.460996 12 H 3.438161 3.913109 3.472308 2.183455 1.089600 13 H 2.180181 3.392273 3.938729 3.457643 2.136620 14 H 4.932102 4.228965 2.791031 2.162516 3.445828 15 O 4.661694 3.703560 2.657229 3.002549 4.196617 16 S 4.886146 4.261979 3.169137 2.810706 3.761894 17 O 4.859529 4.588037 3.821714 3.252049 3.663224 18 H 4.614356 3.457934 2.169909 2.778699 4.218242 19 H 4.870246 4.642967 3.463874 2.146828 2.698982 6 7 8 9 10 6 C 0.000000 7 H 4.862437 0.000000 8 H 2.180870 4.776291 0.000000 9 H 3.433323 2.462468 2.495506 0.000000 10 C 4.214405 1.083278 4.590145 2.658923 0.000000 11 C 3.696431 3.951636 5.315907 4.643444 2.885692 12 H 2.134532 5.577803 4.306867 5.003214 4.634338 13 H 1.090113 5.925225 2.463590 4.305265 5.303127 14 H 4.604368 3.719827 6.013928 4.934224 2.694749 15 O 4.867710 2.529928 5.575081 4.039372 2.102999 16 S 4.667160 3.811228 5.858078 4.880130 3.115744 17 O 4.435649 4.809646 5.729244 5.302361 4.155632 18 H 4.923889 1.811484 5.570234 3.720900 1.084534 19 H 4.045057 5.028529 5.929583 5.588997 3.966958 11 12 13 14 15 11 C 0.000000 12 H 2.664223 0.000000 13 H 4.593163 2.491030 0.000000 14 H 1.083723 3.705843 5.557805 0.000000 15 O 2.870460 4.822148 5.871125 2.775431 0.000000 16 S 2.325853 4.091273 5.550713 2.545781 1.451826 17 O 3.032174 3.823079 5.115958 3.624733 2.613054 18 H 2.681791 4.921716 6.007138 2.097913 2.159845 19 H 1.082706 2.443857 4.762435 1.801013 3.705731 16 17 18 19 16 S 0.000000 17 O 1.425879 0.000000 18 H 3.050767 4.317237 0.000000 19 H 2.796157 3.172371 3.713036 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 2.778476 0.149045 -0.766954 2 6 0 1.935733 1.173667 -0.498418 3 6 0 0.762661 0.998600 0.352370 4 6 0 0.489610 -0.335138 0.880738 5 6 0 1.427819 -1.401887 0.541446 6 6 0 2.515560 -1.170921 -0.231118 7 1 0 -0.058023 2.949696 -0.029903 8 1 0 3.661428 0.279157 -1.388897 9 1 0 2.109759 2.171812 -0.901320 10 6 0 -0.129400 2.021902 0.524710 11 6 0 -0.678396 -0.620474 1.546312 12 1 0 1.214916 -2.393782 0.938995 13 1 0 3.219650 -1.966173 -0.476429 14 1 0 -1.244992 0.129600 2.085583 15 8 0 -1.767267 1.132217 -0.449177 16 16 0 -2.065341 -0.279668 -0.289396 17 8 0 -1.816840 -1.382133 -1.158849 18 1 0 -0.886779 2.041905 1.300720 19 1 0 -0.910001 -1.626959 1.871273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574584 0.8108116 0.6889286 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.250558089001 0.281655069570 -1.449332626070 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 3.658004797639 2.217908326200 -0.941872962293 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 1.441219710173 1.887080614873 0.665883469172 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 0.925228522692 -0.633319467951 1.664352957996 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 2.698186725128 -2.649182731379 1.023184254349 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 4.753718712733 -2.212719605202 -0.436749577724 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 -0.109646945973 5.574116845970 -0.056507602291 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 6.919096846205 0.527530794455 -2.624634710502 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 3.986867446749 4.104129962422 -1.703247392543 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 -0.244531407487 3.820841085816 0.991558579571 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 -1.281982383073 -1.172526536860 2.922106165206 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 2.295858858625 -4.523592361399 1.774443814256 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 6.084256108391 -3.715528510871 -0.900320823911 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 -2.352693474336 0.244909217067 3.941180587458 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 O15 Shell 15 SP 6 bf 39 - 42 -3.339651458528 2.139580144622 -0.848820765608 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.902929779162 -0.528496315115 -0.546879144984 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 O17 Shell 17 SP 6 bf 52 - 55 -3.433330550247 -2.611852789936 -2.189907579946 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 -1.675769412659 3.858641987022 2.458003858377 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 -1.719653491046 -3.074506260733 3.536193792102 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 341.0648922227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_3\Ex_3_endo_TS_opt.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) = -0.540824579093E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-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=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-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 106.47 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 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56410 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.01505 0.27694 -0.16398 0.36627 0.17671 2 1PX -0.00851 -0.09260 0.04628 -0.03902 -0.04929 3 1PY -0.00031 -0.00294 0.00636 -0.04768 0.13498 4 1PZ 0.00494 0.06169 -0.03270 0.03948 -0.00472 5 2 C 1S 0.02355 0.30725 -0.15141 0.14493 0.38239 6 1PX -0.01037 -0.03228 -0.00479 0.13180 -0.03106 7 1PY -0.00767 -0.09034 0.05327 -0.10975 0.01349 8 1PZ 0.00674 0.04647 -0.01383 -0.05437 0.01746 9 3 C 1S 0.06820 0.38384 -0.10962 -0.27885 0.29212 10 1PX -0.02354 0.01061 -0.04871 0.16612 0.03748 11 1PY -0.01771 -0.05940 0.03623 -0.04585 0.19155 12 1PZ 0.00482 -0.00585 0.01388 -0.08311 -0.08854 13 4 C 1S 0.09727 0.38049 -0.12672 -0.27199 -0.30993 14 1PX -0.03426 0.03685 -0.04713 0.15043 0.04021 15 1PY 0.00678 0.03571 0.01152 -0.08260 0.18564 16 1PZ -0.00917 -0.04392 0.02569 -0.06013 -0.06059 17 5 C 1S 0.03680 0.30300 -0.16228 0.15000 -0.36709 18 1PX -0.01454 0.00724 -0.01903 0.15422 0.04000 19 1PY 0.01571 0.10460 -0.04554 -0.00651 -0.01963 20 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01960 21 6 C 1S 0.01745 0.28020 -0.16932 0.37492 -0.15801 22 1PX -0.00949 -0.07615 0.03871 -0.01536 0.08769 23 1PY 0.00541 0.07248 -0.03899 0.06649 0.07888 24 1PZ 0.00376 0.03008 -0.01485 -0.00705 -0.07869 25 7 H 1S 0.01079 0.06885 -0.00172 -0.11757 0.14626 26 8 H 1S 0.00299 0.07872 -0.04974 0.13847 0.07086 27 9 H 1S 0.00664 0.09597 -0.04538 0.03483 0.17744 28 10 C 1S 0.04408 0.20570 -0.00357 -0.33843 0.31401 29 1PX -0.00053 0.05323 -0.03962 -0.04409 0.08910 30 1PY -0.02948 -0.08543 0.00443 0.08566 -0.03170 31 1PZ -0.00117 -0.00996 0.00107 -0.01456 -0.04007 32 11 C 1S 0.09887 0.18264 -0.02664 -0.30871 -0.30684 33 1PX -0.00114 0.08345 -0.03497 -0.07196 -0.09602 34 1PY 0.01571 0.03645 0.01517 -0.05434 0.02754 35 1PZ -0.04586 -0.04854 0.01270 0.04141 0.04128 36 12 H 1S 0.01327 0.09189 -0.05032 0.03753 -0.16769 37 13 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06413 38 14 H 1S 0.04546 0.07306 0.00803 -0.13947 -0.09543 39 15 O 1S 0.39513 0.16906 0.59368 0.15452 0.03063 40 1PX -0.02483 0.01493 -0.04286 -0.05873 0.02199 41 1PY -0.23578 -0.03167 -0.17857 -0.06511 0.01468 42 1PZ 0.00749 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0.14544 0.10891 -0.12681 24 1PZ 0.09582 -0.12550 -0.13065 -0.02702 0.00520 25 7 H 1S 0.16776 0.13581 -0.17390 0.08565 -0.13452 26 8 H 1S -0.12726 0.19353 0.05822 0.12451 -0.15391 27 9 H 1S -0.12568 -0.06556 -0.24986 -0.04252 0.05751 28 10 C 1S 0.36729 0.27446 -0.15001 0.12080 -0.20911 29 1PX 0.01727 -0.09133 0.02568 -0.14433 0.10422 30 1PY -0.00272 0.05760 -0.17512 0.07432 -0.11821 31 1PZ -0.00293 0.05003 0.04925 0.02348 -0.07160 32 11 C 1S -0.33201 0.31788 -0.16511 -0.09025 0.23976 33 1PX -0.02960 -0.09550 0.07814 0.16669 -0.10615 34 1PY 0.00327 0.02339 0.14302 -0.01676 0.00501 35 1PZ 0.01045 0.05888 -0.08028 -0.02333 0.13813 36 12 H 1S 0.11608 -0.07447 -0.25268 0.02461 -0.06669 37 13 H 1S 0.15052 0.18171 0.05570 -0.11080 0.16353 38 14 H 1S -0.13516 0.20956 -0.07441 -0.10492 0.18002 39 15 O 1S 0.05731 -0.05198 -0.03152 0.41802 0.29728 40 1PX 0.03521 0.04907 -0.00429 0.07431 0.01831 41 1PY 0.03715 0.03395 -0.03244 0.25307 0.15720 42 1PZ 0.00896 0.05785 -0.01114 -0.02188 -0.04158 43 16 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1PX -0.04418 -0.00837 -0.24954 -0.12800 0.11595 45 1PY 0.07940 -0.05549 -0.06345 -0.05521 -0.05335 46 1PZ 0.34089 -0.00658 0.24287 0.13851 -0.02366 47 1D 0 -0.04884 0.00613 -0.04651 -0.01240 0.00823 48 1D+1 0.01743 -0.00050 0.03383 0.02079 -0.01474 49 1D-1 0.01011 0.00270 0.02946 0.00885 0.02581 50 1D+2 -0.04062 0.00252 -0.05453 -0.01552 0.00855 51 1D-2 0.00597 -0.00169 -0.00106 -0.00291 -0.00700 52 17 O 1S 0.20931 -0.04084 0.06799 0.02767 -0.06067 53 1PX 0.03620 -0.02996 -0.24976 -0.14093 0.10613 54 1PY -0.37225 0.03602 -0.27047 -0.14041 0.12738 55 1PZ 0.02244 0.05638 0.17380 0.10490 0.08061 56 18 H 1S 0.12420 -0.11241 -0.01219 -0.27502 0.09308 57 19 H 1S 0.00473 0.02799 0.00581 -0.28432 -0.27234 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S 0.00549 -0.02910 -0.00091 0.01795 0.00650 2 1PX 0.19362 -0.25699 -0.15972 -0.03877 -0.02849 3 1PY 0.20730 0.10011 -0.07040 -0.25487 -0.03226 4 1PZ 0.22893 0.15142 -0.08836 0.17823 0.08667 5 2 C 1S 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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 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826408 Mulliken charges: 1 1 C -0.209050 2 C -0.079280 3 C -0.141886 4 C 0.191530 5 C -0.243015 6 C -0.058293 7 H 0.147418 8 H 0.153604 9 H 0.143521 10 C -0.101523 11 C -0.529597 12 H 0.161784 13 H 0.142548 14 H 0.173328 15 O -0.645450 16 S 1.191541 17 O -0.621909 18 H 0.151137 19 H 0.173592 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055446 2 C 0.064241 3 C -0.141886 4 C 0.191530 5 C -0.081231 6 C 0.084254 10 C 0.197032 11 C -0.182677 15 O -0.645450 16 S 1.191541 17 O -0.621909 APT charges: 1 1 C -0.388829 2 C 0.002266 3 C -0.389249 4 C 0.421714 5 C -0.377291 6 C 0.092197 7 H 0.187676 8 H 0.194629 9 H 0.161271 10 C 0.035348 11 C -0.820212 12 H 0.181019 13 H 0.172867 14 H 0.186405 15 O -0.518836 16 S 1.084046 17 O -0.584837 18 H 0.133640 19 H 0.226168 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194200 2 C 0.163536 3 C -0.389249 4 C 0.421714 5 C -0.196272 6 C 0.265064 10 C 0.356664 11 C -0.407639 15 O -0.518836 16 S 1.084046 17 O -0.584837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4338 Y= 1.3977 Z= 2.4962 Tot= 2.8936 N-N= 3.410648922227D+02 E-N=-6.107098258649D+02 KE=-3.438857163762D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166873 -0.910253 2 O -1.097434 -1.073361 3 O -1.081535 -0.901443 4 O -1.015904 -1.014809 5 O -0.989766 -1.004418 6 O -0.902938 -0.910540 7 O -0.846327 -0.860954 8 O -0.773033 -0.778208 9 O -0.746389 -0.663247 10 O -0.713359 -0.678521 11 O -0.633005 -0.623535 12 O -0.610608 -0.581182 13 O -0.591275 -0.608800 14 O -0.564098 -0.457049 15 O -0.542225 -0.411860 16 O -0.534579 -0.438546 17 O -0.527147 -0.524049 18 O -0.517158 -0.439386 19 O -0.510286 -0.510904 20 O -0.496222 -0.483940 21 O -0.478663 -0.444141 22 O -0.454125 -0.442672 23 O -0.439602 -0.332768 24 O -0.433487 -0.429638 25 O -0.424426 -0.287680 26 O -0.399863 -0.381529 27 O -0.378279 -0.372096 28 O -0.341876 -0.293129 29 O -0.310619 -0.335626 30 V -0.035471 -0.293181 31 V -0.008133 -0.172464 32 V 0.022673 -0.138812 33 V 0.031839 -0.272270 34 V 0.045124 -0.197288 35 V 0.093209 -0.224268 36 V 0.104188 -0.046682 37 V 0.140919 -0.216704 38 V 0.143109 -0.210924 39 V 0.158654 -0.229721 40 V 0.169281 -0.198196 41 V 0.181684 -0.213866 42 V 0.187311 -0.207656 43 V 0.193703 -0.211953 44 V 0.206812 -0.223422 45 V 0.208164 -0.236790 46 V 0.212829 -0.253318 47 V 0.214349 -0.248313 48 V 0.214703 -0.242290 49 V 0.223192 -0.221072 50 V 0.224974 -0.220851 51 V 0.226756 -0.233530 52 V 0.233126 -0.242222 53 V 0.284568 -0.064578 54 V 0.294006 -0.120918 55 V 0.300047 -0.096025 56 V 0.305195 -0.103164 57 V 0.335976 -0.038826 Total kinetic energy from orbitals=-3.438857163762D+01 Exact polarizability: 132.261 -0.514 127.162 -18.905 -2.748 59.997 Approx polarizability: 99.472 -5.279 124.267 -19.027 1.581 50.913 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 --- -333.5903 -1.4742 -0.8502 -0.3370 0.0164 0.8235 Low frequencies --- 1.7462 63.4762 84.1378 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2291077 16.0788640 44.7118897 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 -- -333.5903 63.4762 84.1378 Red. masses -- 7.0645 7.4401 5.2919 Frc consts -- 0.4632 0.0177 0.0221 IR Inten -- 32.7073 1.6160 0.0353 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 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 16 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 17 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 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 -- 115.1436 176.7865 224.0051 Red. masses -- 6.5560 8.9258 4.8686 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6428 1.3571 19.2304 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 0.03 -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 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 16 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 17 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 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 -- 242.6980 295.1991 304.7383 Red. masses -- 3.9086 14.1874 9.0946 Frc consts -- 0.1356 0.7284 0.4976 IR Inten -- 0.1967 60.1210 71.1318 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 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 0.34 -0.09 0.25 16 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 -0.31 -0.01 -0.18 17 8 0.06 0.01 0.03 -0.15 -0.34 0.22 0.12 -0.06 0.02 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 -- 348.8036 420.3131 434.7289 Red. masses -- 2.7517 2.6373 2.5783 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2830 2.7065 9.3313 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 8 0.09 -0.02 0.07 0.02 -0.01 -0.03 0.01 -0.01 -0.01 16 16 -0.03 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 17 8 0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 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 -- 448.0523 490.1030 558.0270 Red. masses -- 2.8209 4.8935 6.7869 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1175 0.6701 1.6888 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 8 -0.06 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.00 0.01 16 16 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 17 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 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 -- 702.8756 711.0930 747.8018 Red. masses -- 1.1925 2.2610 1.1285 Frc consts -- 0.3471 0.6736 0.3718 IR Inten -- 23.6052 0.2218 5.8842 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 0.22 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 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 16 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.10 -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 -- 812.5963 821.9263 853.9907 Red. masses -- 1.2638 5.8117 2.9230 Frc consts -- 0.4917 2.3132 1.2560 IR Inten -- 41.5074 3.1851 32.6448 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 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.13 0.02 16 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.03 -0.01 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.08 0.05 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 -- 894.0905 898.2666 948.7341 Red. masses -- 2.8654 1.9804 1.5132 Frc consts -- 1.3496 0.9415 0.8025 IR Inten -- 59.2137 44.2382 4.0286 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 0.15 0.16 0.01 0.14 0.15 0.32 -0.21 -0.22 8 1 0.26 0.01 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 9 1 0.31 0.12 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 -0.04 0.11 13 1 -0.03 -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 0.04 -0.34 -0.27 0.13 15 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 16 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 17 8 0.02 -0.13 -0.09 0.01 -0.08 -0.05 0.00 0.00 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 -- 958.9928 962.0430 985.2735 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9148 2.9369 2.9920 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 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 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 -- 1037.4601 1054.7851 1106.1921 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2213 6.1866 5.2006 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 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 16 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 17 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 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 -- 1167.2153 1185.7409 1194.5098 Red. masses -- 1.3588 13.4985 1.0618 Frc consts -- 1.0907 11.1819 0.8926 IR Inten -- 6.2855 185.3490 2.8639 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 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 17 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 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 -- 1272.7762 1307.3420 1322.7612 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4714 20.4102 25.6492 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 -- 1359.2642 1382.5817 1446.7283 Red. masses -- 1.8924 1.9372 6.5342 Frc consts -- 2.0601 2.1818 8.0578 IR Inten -- 5.7135 10.9770 22.7822 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 0.16 -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 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 16 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 -0.06 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 -- 1575.2386 1650.1364 1661.8482 Red. masses -- 8.4145 9.6652 9.8384 Frc consts -- 12.3019 15.5060 16.0088 IR Inten -- 116.1749 76.1293 9.7664 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 -0.21 -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 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 -0.01 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 0.21 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 -- 1735.5490 2708.0681 2717.0959 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0523 4.7361 4.7625 IR Inten -- 37.1722 39.7865 50.7829 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 -- 2744.2750 2747.3630 2756.1459 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8436 53.2421 80.6860 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 -- 2761.7915 2765.5217 2775.9063 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7552 4.8364 4.7822 IR Inten -- 212.2777 203.0583 125.4033 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 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 -- 1088.860632225.845372619.63472 X 0.99948 -0.01444 -0.02898 Y 0.01347 0.99936 -0.03329 Z 0.02944 0.03288 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): 1.65746 0.81081 0.68893 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.3 (Joules/Mol) 82.82966 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.06 165.67 254.36 322.29 (Kelvin) 349.19 424.73 438.45 501.85 604.74 625.48 644.65 705.15 802.88 1011.28 1023.10 1075.92 1169.14 1182.57 1228.70 1286.40 1292.40 1365.02 1379.78 1384.16 1417.59 1492.67 1517.60 1591.56 1679.36 1706.01 1718.63 1831.24 1880.97 1903.16 1955.68 1989.22 2081.52 2266.41 2374.18 2391.03 2497.06 3896.30 3909.29 3948.39 3952.84 3965.47 3973.60 3978.96 3993.91 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 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 89.227 38.187 99.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.778 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 1.805 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 1.395 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 0.720947D-44 -44.142097 -101.640934 Total V=0 0.373591D+17 16.572396 38.159352 Vib (Bot) 0.933660D-58 -58.029811 -133.618579 Vib (Bot) 1 0.325188D+01 0.512134 1.179233 Vib (Bot) 2 0.244609D+01 0.388472 0.894490 Vib (Bot) 3 0.177676D+01 0.249630 0.574793 Vib (Bot) 4 0.113737D+01 0.055902 0.128719 Vib (Bot) 5 0.881538D+00 -0.054759 -0.126087 Vib (Bot) 6 0.806923D+00 -0.093168 -0.214527 Vib (Bot) 7 0.645962D+00 -0.189793 -0.437014 Vib (Bot) 8 0.622392D+00 -0.205936 -0.474186 Vib (Bot) 9 0.529360D+00 -0.276249 -0.636087 Vib (Bot) 10 0.417659D+00 -0.379179 -0.873091 Vib (Bot) 11 0.399316D+00 -0.398683 -0.918003 Vib (Bot) 12 0.383344D+00 -0.416412 -0.958823 Vib (Bot) 13 0.338278D+00 -0.470726 -1.083887 Vib (Bot) 14 0.279056D+00 -0.554308 -1.276342 Vib (V=0) 0.483818D+03 2.684682 6.181708 Vib (V=0) 1 0.379009D+01 0.578650 1.332391 Vib (V=0) 2 0.299667D+01 0.476638 1.097500 Vib (V=0) 3 0.234578D+01 0.370286 0.852616 Vib (V=0) 4 0.174242D+01 0.241153 0.555276 Vib (V=0) 5 0.151346D+01 0.179972 0.414401 Vib (V=0) 6 0.144928D+01 0.161151 0.371064 Vib (V=0) 7 0.131686D+01 0.119541 0.275253 Vib (V=0) 8 0.129836D+01 0.113394 0.261098 Vib (V=0) 9 0.122816D+01 0.089256 0.205520 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113989D+01 0.056861 0.130928 Vib (V=0) 12 0.113004D+01 0.053094 0.122254 Vib (V=0) 13 0.110368D+01 0.042844 0.098652 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901987D+06 5.955200 13.712356 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000138 -0.000001893 -0.000000275 2 6 -0.000001958 0.000000148 -0.000000276 3 6 0.000002282 -0.000005310 0.000004469 4 6 0.000011533 0.000002482 -0.000003719 5 6 -0.000001882 0.000000906 0.000001376 6 6 0.000001514 0.000000960 -0.000001401 7 1 -0.000000339 -0.000003599 -0.000005694 8 1 0.000001239 0.000000334 0.000001721 9 1 0.000000575 0.000000409 0.000000963 10 6 -0.000000411 0.000009645 -0.000001291 11 6 -0.000000306 -0.000005180 0.000000974 12 1 0.000000246 0.000000151 0.000000471 13 1 -0.000000847 -0.000000317 -0.000001489 14 1 -0.000003485 0.000000820 -0.000003934 15 8 0.000003482 0.000004934 0.000004416 16 16 -0.000011799 -0.000005135 -0.000004286 17 8 0.000001529 -0.000000242 0.000003348 18 1 -0.000000798 0.000001654 0.000004711 19 1 -0.000000712 -0.000000765 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011799 RMS 0.000003533 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 0.000018489 RMS 0.000004817 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 --- -0.03910 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02312 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07426 0.08136 0.08682 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13956 0.14789 0.14969 0.16477 Eigenvalues --- 0.19686 0.24028 0.26150 0.26251 0.26430 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28418 Eigenvalues --- 0.31190 0.40347 0.41842 0.44154 0.46898 Eigenvalues --- 0.49351 0.60791 0.64173 0.67702 0.70873 Eigenvalues --- 0.89992 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D19 D29 1 -0.70898 -0.30530 0.29623 0.25698 -0.23900 R19 R18 A29 R9 D30 1 -0.17509 0.14834 -0.13235 0.12582 0.11687 Angle between quadratic step and forces= 68.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012079 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75964 0.00000 0.00000 -0.00001 -0.00001 2.75963 R7 2.58597 0.00001 0.00000 0.00001 0.00001 2.58598 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R10 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R14 3.97409 0.00001 0.00000 0.00004 0.00004 3.97413 R15 2.04947 0.00001 0.00000 0.00001 0.00001 2.04948 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R17 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R18 2.74355 0.00001 0.00000 0.00000 0.00000 2.74355 R19 4.08152 -0.00001 0.00000 0.00001 0.00001 4.08153 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A5 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06088 -0.00001 0.00000 -0.00001 -0.00001 2.06087 A8 2.10321 -0.00001 0.00000 -0.00003 -0.00003 2.10318 A9 2.11240 0.00002 0.00000 0.00004 0.00004 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12206 0.00000 0.00000 0.00001 0.00001 2.12208 A12 2.10227 -0.00001 0.00000 -0.00002 -0.00002 2.10224 A13 2.12232 0.00000 0.00000 0.00001 0.00001 2.12233 A14 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A17 2.05359 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 -0.00001 0.00000 -0.00004 -0.00004 2.13293 A20 1.70422 0.00002 0.00000 0.00006 0.00006 1.70428 A21 2.16415 0.00000 0.00000 0.00001 0.00001 2.16416 A22 1.74828 -0.00001 0.00000 -0.00010 -0.00010 1.74819 A23 1.97855 0.00001 0.00000 0.00005 0.00005 1.97860 A24 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A25 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A26 1.96298 0.00000 0.00000 0.00002 0.00002 1.96300 A27 2.11806 0.00001 0.00000 0.00011 0.00011 2.11817 A28 1.98682 0.00000 0.00000 0.00016 0.00016 1.98698 A29 2.27710 0.00000 0.00000 0.00005 0.00005 2.27715 D1 0.02331 0.00000 0.00000 0.00005 0.00005 0.02336 D2 -3.12940 0.00000 0.00000 -0.00001 -0.00001 -3.12942 D3 -3.12600 0.00000 0.00000 0.00009 0.00009 -3.12592 D4 0.00447 0.00000 0.00000 0.00003 0.00003 0.00449 D5 0.00164 0.00000 0.00000 -0.00010 -0.00010 0.00155 D6 3.13805 0.00000 0.00000 -0.00010 -0.00010 3.13795 D7 -3.13253 0.00000 0.00000 -0.00013 -0.00013 -3.13267 D8 0.00387 0.00000 0.00000 -0.00014 -0.00014 0.00373 D9 -0.03416 0.00000 0.00000 0.00003 0.00003 -0.03413 D10 -3.05286 0.00000 0.00000 0.00002 0.00002 -3.05284 D11 3.11809 0.00000 0.00000 0.00008 0.00008 3.11818 D12 0.09939 0.00000 0.00000 0.00008 0.00008 0.09946 D13 0.02047 0.00000 0.00000 -0.00005 -0.00005 0.02041 D14 -2.99648 0.00000 0.00000 -0.00001 -0.00001 -2.99649 D15 3.03850 0.00000 0.00000 -0.00005 -0.00005 3.03844 D16 0.02155 0.00000 0.00000 -0.00001 -0.00001 0.02154 D17 0.10894 0.00000 0.00000 0.00023 0.00023 0.10917 D18 1.97929 0.00000 0.00000 0.00014 0.00014 1.97943 D19 -2.89240 0.00001 0.00000 0.00017 0.00017 -2.89224 D20 -2.90611 0.00000 0.00000 0.00023 0.00023 -2.90588 D21 -1.03575 0.00000 0.00000 0.00014 0.00014 -1.03562 D22 0.37574 0.00001 0.00000 0.00016 0.00016 0.37590 D23 0.00305 0.00000 0.00000 0.00001 0.00001 0.00306 D24 -3.14002 0.00000 0.00000 0.00002 0.00002 -3.14000 D25 3.02148 0.00000 0.00000 -0.00003 -0.00003 3.02145 D26 -0.12159 0.00000 0.00000 -0.00002 -0.00002 -0.12161 D27 -0.47127 0.00000 0.00000 0.00007 0.00007 -0.47120 D28 3.06054 0.00000 0.00000 -0.00002 -0.00002 3.06052 D29 2.79851 0.00001 0.00000 0.00012 0.00012 2.79862 D30 0.04713 0.00000 0.00000 0.00002 0.00002 0.04716 D31 -0.01479 0.00000 0.00000 0.00007 0.00007 -0.01472 D32 3.13219 0.00000 0.00000 0.00008 0.00008 3.13227 D33 3.12835 0.00000 0.00000 0.00005 0.00005 3.12840 D34 -0.00786 0.00000 0.00000 0.00006 0.00006 -0.00780 D35 0.69742 0.00001 0.00000 -0.00014 -0.00014 0.69728 D36 2.87529 0.00001 0.00000 -0.00020 -0.00020 2.87509 D37 -1.78174 0.00000 0.00000 0.00019 0.00019 -1.78155 D38 -2.34465 0.00000 0.00000 0.00014 0.00014 -2.34451 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000484 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-5.696254D-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) 1.4597 -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) 1.3684 -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(10,15) 2.103 -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) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,18) 2.1598 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2222 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8864 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8899 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6825 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3503 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9643 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0795 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.505 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0314 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5736 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5853 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4509 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.039 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3609 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8154 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.662 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5219 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.2102 -DE/DX = 0.0 ! ! A20 A(3,10,15) 97.6444 -DE/DX = 0.0 ! ! A21 A(3,10,18) 123.9966 -DE/DX = 0.0 ! ! A22 A(7,10,15) 100.1693 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.3626 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.7955 -DE/DX = 0.0 ! ! A25 A(4,11,19) 121.344 -DE/DX = 0.0 ! ! A26 A(14,11,19) 112.4708 -DE/DX = 0.0 ! ! A27 A(10,15,16) 121.3558 -DE/DX = 0.0 ! ! A28 A(16,15,18) 113.8364 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.468 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.3356 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.3017 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.1069 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2559 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0941 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.797 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4808 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.222 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.957 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.9162 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6535 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.6944 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1727 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.6857 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.093 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2347 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 6.2417 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 113.4051 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -165.7226 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.5076 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -59.3442 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 21.5282 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.175 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9097 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.1183 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.9664 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -27.0018 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 175.3561 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 160.3427 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 2.7006 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.8473 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.4615 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.241 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.4502 -DE/DX = 0.0 ! ! D35 D(3,10,15,16) 39.9593 -DE/DX = 0.0 ! ! D36 D(7,10,15,16) 164.742 -DE/DX = 0.0 ! ! D37 D(10,15,16,17) -102.086 -DE/DX = 0.0 ! ! 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0151,-0.00000096,0.00000140,0.00000034,0.00000360,0.00000569,-0.000001 24,-0.00000033,-0.00000172,-0.00000058,-0.00000041,-0.00000096,0.00000 041,-0.00000965,0.00000129,0.00000031,0.00000518,-0.00000097,-0.000000 25,-0.00000015,-0.00000047,0.00000085,0.00000032,0.00000149,0.00000349 ,-0.00000082,0.00000393,-0.00000348,-0.00000493,-0.00000442,0.00001180 ,0.00000514,0.00000429,-0.00000153,0.00000024,-0.00000335,0.00000080,- 0.00000165,-0.00000471,0.00000071,0.00000076,0.00000008|||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 11:04:52 2018.