Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4324. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\TSLAB\exercise\3\DA ENDO TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.26935 -0.0774 0. C -2.15203 0.90737 -0.29552 C -3.29477 0.6723 -1.16663 C -3.50489 -0.67363 -1.68148 C -2.52878 -1.69625 -1.31534 C -1.46516 -1.41099 -0.52623 H -4.93473 1.65637 -2.19685 H -0.4049 0.09836 0.6359 H -2.02853 1.91568 0.10039 C -4.23535 1.65655 -1.36647 C -4.64864 -1.01489 -2.36216 H -2.69137 -2.69941 -1.70731 H -0.73227 -2.17305 -0.26126 H -4.8473 -2.03528 -2.65783 S -6.08759 -0.59492 -0.48412 O -5.82574 -1.65691 0.42709 O -5.78219 0.827 -0.40776 H -5.24708 -0.29984 -2.90946 H -4.20974 2.59283 -0.82029 Add virtual bond connecting atoms O17 and H7 Dist= 4.06D+00. Add virtual bond connecting atoms O17 and C10 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3551 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.447 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.456 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4563 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.376 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4603 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.374 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3548 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0857 calculate D2E/DX2 analytically ! ! R14 R(7,17) 2.1464 calculate D2E/DX2 analytically ! ! R15 R(10,17) 2.0 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0812 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4236 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4564 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1539 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.862 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9829 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6265 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2735 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0955 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.2931 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5236 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.7386 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5237 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6543 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4425 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.558 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.061 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3808 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8065 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7078 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.4849 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.4573 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 99.3448 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 121.8963 calculate D2E/DX2 analytically ! ! A22 A(7,10,19) 113.6183 calculate D2E/DX2 analytically ! ! A23 A(17,10,19) 97.7566 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.5349 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 123.1785 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.593 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 131.0118 calculate D2E/DX2 analytically ! ! A28 A(7,17,15) 114.6051 calculate D2E/DX2 analytically ! ! A29 A(10,17,15) 122.8212 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.5063 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2857 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8977 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3104 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1546 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.851 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4569 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2395 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.3682 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.7722 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.3922 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.9881 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.5824 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 171.3725 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.9695 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.0145 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 161.9265 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) -111.0083 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -5.7292 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -25.8564 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) 61.2089 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 166.4879 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0183 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.7963 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.0263 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.1591 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -173.851 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 26.1355 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.0988 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -161.1123 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8915 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.4237 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3019 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.383 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) -39.9755 calculate D2E/DX2 analytically ! ! D36 D(19,10,17,15) -164.2286 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,7) 133.9249 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,10) 100.7515 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 -1.269350 -0.077399 0.000000 2 6 0 -2.152028 0.907375 -0.295517 3 6 0 -3.294767 0.672297 -1.166626 4 6 0 -3.504889 -0.673627 -1.681476 5 6 0 -2.528785 -1.696247 -1.315335 6 6 0 -1.465160 -1.410985 -0.526232 7 1 0 -4.934732 1.656369 -2.196848 8 1 0 -0.404905 0.098365 0.635902 9 1 0 -2.028530 1.915684 0.100388 10 6 0 -4.235346 1.656548 -1.366468 11 6 0 -4.648644 -1.014891 -2.362162 12 1 0 -2.691367 -2.699412 -1.707306 13 1 0 -0.732270 -2.173048 -0.261256 14 1 0 -4.847299 -2.035280 -2.657833 15 16 0 -6.087586 -0.594918 -0.484118 16 8 0 -5.825740 -1.656912 0.427092 17 8 0 -5.782191 0.827003 -0.407758 18 1 0 -5.247081 -0.299844 -2.909460 19 1 0 -4.209743 2.592830 -0.820294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355076 0.000000 3 C 2.454664 1.456003 0.000000 4 C 2.860155 2.500137 1.456274 0.000000 5 C 2.436586 2.821493 2.493761 1.460339 0.000000 6 C 1.446967 2.428952 2.845634 2.457393 1.354753 7 H 4.611629 3.452462 2.172381 2.781895 4.219678 8 H 1.087442 2.138803 3.453955 3.946658 3.396885 9 H 2.135137 1.090266 2.180526 3.472637 3.911595 10 C 3.697423 2.459352 1.376000 2.462217 3.762473 11 C 4.228277 3.768185 2.471617 1.374034 2.460466 12 H 3.436856 3.910620 3.467686 2.183183 1.089226 13 H 2.179095 3.392034 3.934727 3.457268 2.136794 14 H 4.868171 4.637267 3.459050 2.146960 2.700509 15 S 4.870071 4.216761 3.141893 2.847839 3.816924 16 O 4.841277 4.538049 3.790907 3.286222 3.729278 17 O 4.620600 3.632787 2.605205 3.010042 4.216057 18 H 4.933233 4.227225 2.791784 2.163999 3.446782 19 H 4.055726 2.711151 2.155359 3.450825 4.633235 6 7 8 9 10 6 C 0.000000 7 H 4.923164 0.000000 8 H 2.180099 5.565176 0.000000 9 H 3.431729 3.713563 2.495112 0.000000 10 C 4.217782 1.085667 4.594529 2.662490 0.000000 11 C 3.696228 2.691618 5.313854 4.638687 2.880765 12 H 2.135079 4.923938 4.306517 5.000622 4.634051 13 H 1.089991 6.005967 2.464017 4.304510 5.306490 14 H 4.046274 3.721347 5.927562 5.582415 3.958750 15 S 4.694099 3.054637 5.833348 4.808399 3.046052 16 O 4.470343 4.319350 5.701759 5.223886 4.089649 17 O 4.864091 2.146364 5.525880 3.941245 2.000000 18 H 4.606228 2.105267 6.014552 4.932223 2.689220 19 H 4.863100 1.815893 4.776992 2.462493 1.084244 11 12 13 14 15 11 C 0.000000 12 H 2.664091 0.000000 13 H 4.592725 2.491221 0.000000 14 H 1.080777 2.447982 4.764035 0.000000 15 S 2.402911 4.178443 5.587448 2.887558 0.000000 16 O 3.094783 3.932780 5.165623 3.258415 1.423622 17 O 2.914995 4.865966 5.875668 3.758926 1.456350 18 H 1.081182 3.706046 5.559262 1.798577 2.583757 19 H 3.947865 5.576745 5.926123 5.020202 3.714976 16 17 18 19 16 O 0.000000 17 O 2.620821 0.000000 18 H 3.648158 2.795468 0.000000 19 H 4.714629 2.400192 3.715945 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 -2.752861 0.228554 -0.791941 2 6 0 -1.870183 1.213328 -0.496424 3 6 0 -0.727444 0.978250 0.374685 4 6 0 -0.517322 -0.367674 0.889535 5 6 0 -1.493426 -1.390294 0.523394 6 6 0 -2.557051 -1.105032 -0.265709 7 1 0 0.912521 1.962322 1.404907 8 1 0 -3.617306 0.404318 -1.427843 9 1 0 -1.993681 2.221637 -0.892329 10 6 0 0.213135 1.962501 0.574527 11 6 0 0.626433 -0.708938 1.570221 12 1 0 -1.330844 -2.393459 0.915365 13 1 0 -3.289941 -1.867095 -0.530685 14 1 0 0.825088 -1.729327 1.865892 15 16 0 2.065375 -0.288965 -0.307823 16 8 0 1.803529 -1.350959 -1.219033 17 8 0 1.759980 1.132956 -0.384183 18 1 0 1.224870 0.006109 2.117519 19 1 0 0.187532 2.898783 0.028353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6533740 0.8074102 0.6944170 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.202153299657 0.431904689632 -1.496551839619 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 -3.534133582432 2.292857822210 -0.938105642007 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 -1.374669839110 1.848624743236 0.708051799884 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 -0.977596850677 -0.694803019633 1.680977299401 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 -2.822166122889 -2.627274724239 0.989071083380 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 -4.832126071217 -2.088207631720 -0.502117477259 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 1.724414912086 3.708251262152 2.654889235958 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 -6.835717600585 0.764050543236 -2.698232466974 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 -3.767510945884 4.198285693761 -1.686257666647 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 0.402766910918 3.708589547065 1.085698449733 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 1.183786850762 -1.339698557789 2.967287421890 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 -2.514930703083 -4.522981845900 1.729788925413 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 -6.217087482827 -3.528297972643 -1.002849549046 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.559190360770 -3.267954323597 3.526024637326 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.902993166242 -0.546064653828 -0.581701403619 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 3.408175900906 -2.552942459634 -2.303638753166 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 3.325880302552 2.140976629223 -0.726000891126 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 2.314668913019 0.011544423872 4.001530754966 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 0.354384284780 5.477906111092 0.053579168830 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 341.1964313141 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) = -0.500773068126E-02 A.U. after 22 cycles NFock= 21 Conv=0.87D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=5.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.05D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.85D-06 Max=1.10D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.34D-06 Max=2.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.38D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.96D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.79D-09 Max=5.20D-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 -- -1.16917 -1.09749 -1.08429 -1.01328 -0.98673 Alpha occ. eigenvalues -- -0.90044 -0.84429 -0.77134 -0.75026 -0.71333 Alpha occ. eigenvalues -- -0.63108 -0.60879 -0.58882 -0.56833 -0.54592 Alpha occ. eigenvalues -- -0.53571 -0.52458 -0.51724 -0.50971 -0.49435 Alpha occ. eigenvalues -- -0.47793 -0.45350 -0.44427 -0.43180 -0.42732 Alpha occ. eigenvalues -- -0.39680 -0.37454 -0.34300 -0.30778 Alpha virt. eigenvalues -- -0.03020 -0.01406 0.01942 0.03321 0.04589 Alpha virt. eigenvalues -- 0.09477 0.10292 0.14433 0.14611 0.16293 Alpha virt. eigenvalues -- 0.17253 0.18432 0.18891 0.19567 0.20834 Alpha virt. eigenvalues -- 0.21003 0.21220 0.21608 0.21713 0.22561 Alpha virt. eigenvalues -- 0.22803 0.22948 0.23684 0.27954 0.28931 Alpha virt. eigenvalues -- 0.29480 0.30108 0.33102 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16917 -1.09749 -1.08429 -1.01328 -0.98673 1 1 C 1S 0.01257 -0.22961 -0.22551 0.36215 0.18796 2 1PX 0.00731 -0.07780 -0.06632 0.03500 0.05534 3 1PY -0.00057 0.00549 0.01006 -0.05244 0.13107 4 1PZ 0.00429 -0.05351 -0.04793 0.03961 -0.00173 5 2 C 1S 0.02056 -0.26271 -0.22209 0.13641 0.38585 6 1PX 0.00936 -0.02899 0.00005 -0.13636 0.02579 7 1PY -0.00706 0.07661 0.07380 -0.10343 0.00992 8 1PZ 0.00599 -0.04172 -0.02453 -0.05860 0.01525 9 3 C 1S 0.06187 -0.34780 -0.20029 -0.28581 0.27659 10 1PX 0.02258 -0.00139 0.05324 -0.16812 -0.03311 11 1PY -0.01648 0.04908 0.04866 -0.04309 0.19466 12 1PZ 0.00355 0.00421 0.01603 -0.08495 -0.09136 13 4 C 1S 0.08429 -0.33859 -0.21678 -0.26304 -0.32220 14 1PX 0.03062 0.02214 0.05375 -0.15046 -0.03496 15 1PY 0.00674 -0.03953 -0.00113 -0.08110 0.18355 16 1PZ -0.00871 0.03766 0.03631 -0.06091 -0.05977 17 5 C 1S 0.03062 -0.25480 -0.23001 0.15730 -0.36418 18 1PX 0.01301 -0.00188 0.01617 -0.15044 -0.04602 19 1PY 0.01308 -0.09088 -0.07108 0.00147 -0.01876 20 1PZ 0.00072 0.02553 0.03120 -0.09752 -0.02367 21 6 C 1S 0.01441 -0.23159 -0.23103 0.37704 -0.14626 22 1PX 0.00815 -0.06662 -0.05784 0.01978 -0.08296 23 1PY 0.00430 -0.05807 -0.05291 0.06432 0.08529 24 1PZ 0.00327 -0.02714 -0.02307 -0.00485 -0.07994 25 7 H 1S 0.02412 -0.08630 -0.00201 -0.15685 0.09353 26 8 H 1S 0.00242 -0.06458 -0.06701 0.13698 0.07575 27 9 H 1S 0.00585 -0.08274 -0.06757 0.03102 0.17904 28 10 C 1S 0.04127 -0.20416 -0.04969 -0.35304 0.30497 29 1PX 0.00174 0.04168 0.05695 0.05044 -0.08530 30 1PY -0.02963 0.08105 0.01982 0.08237 -0.02126 31 1PZ -0.00323 0.01289 0.00132 -0.01338 -0.04198 32 11 C 1S 0.08356 -0.16968 -0.07151 -0.29675 -0.31486 33 1PX 0.00208 0.06946 0.05356 0.06590 0.09923 34 1PY 0.01571 -0.04154 0.00135 -0.05897 0.02048 35 1PZ -0.03985 0.04597 0.02524 0.04103 0.04556 36 12 H 1S 0.01087 -0.07708 -0.07064 0.04120 -0.16713 37 13 H 1S 0.00293 -0.06579 -0.06947 0.14432 -0.05943 38 14 H 1S 0.02909 -0.05145 -0.02963 -0.10010 -0.14246 39 15 S 1S 0.62333 0.02606 0.07697 0.04006 -0.00964 40 1PX -0.12283 0.02812 -0.00918 0.03346 0.01424 41 1PY 0.00571 -0.25902 0.36185 0.08204 -0.00104 42 1PZ -0.18717 -0.12562 0.08778 -0.04399 -0.04251 43 1D 0 -0.02093 0.02000 -0.03376 -0.01139 -0.00004 44 1D+1 0.01237 0.00999 -0.00685 0.00380 0.00401 45 1D-1 0.05882 0.03760 -0.03885 -0.00502 0.00737 46 1D+2 -0.07935 0.00240 -0.02811 -0.01921 -0.00341 47 1D-2 -0.00293 0.02238 -0.02995 -0.00458 -0.00162 48 16 O 1S 0.49469 0.37185 -0.38836 -0.03114 0.05539 49 1PX 0.03373 0.03400 -0.02629 0.00769 0.00784 50 1PY 0.22220 0.08395 -0.06298 0.00865 0.01188 51 1PZ 0.16159 0.08095 -0.08325 -0.01294 -0.00126 52 17 O 1S 0.38319 -0.32636 0.54234 0.14464 0.03004 53 1PX 0.02324 0.00794 0.04521 0.06708 -0.02941 54 1PY -0.22875 0.08060 -0.16727 -0.06689 0.02119 55 1PZ -0.00668 -0.03923 0.02126 -0.03840 0.00630 56 18 H 1S 0.03959 -0.07214 -0.01130 -0.13604 -0.09926 57 19 H 1S 0.00984 -0.06893 -0.01703 -0.12468 0.14482 6 7 8 9 10 O O O O O Eigenvalues -- -0.90044 -0.84429 -0.77134 -0.75026 -0.71333 1 1 C 1S -0.24758 0.31557 0.09476 -0.15392 -0.20261 2 1PX -0.04629 -0.12410 -0.07303 0.04291 0.06890 3 1PY -0.20778 -0.13844 -0.22948 -0.03674 -0.10549 4 1PZ 0.03024 -0.04359 0.02105 0.03994 0.07931 5 2 C 1S -0.30385 -0.16262 -0.28122 0.08675 0.10873 6 1PX 0.13169 -0.15460 0.05652 0.12472 0.20310 7 1PY 0.05919 -0.03972 -0.16799 0.08505 0.08338 8 1PZ 0.06802 -0.09704 0.09165 0.06171 0.11439 9 3 C 1S 0.09052 -0.21298 0.23147 0.10590 0.17650 10 1PX 0.14518 0.17351 0.08671 -0.06448 -0.11989 11 1PY 0.13831 0.12636 -0.24904 0.10644 0.04519 12 1PZ 0.04612 0.07055 0.14019 -0.06674 -0.09917 13 4 C 1S -0.14730 -0.17039 0.18247 -0.17277 -0.14349 14 1PX -0.14022 0.22399 0.00358 0.04964 0.10427 15 1PY 0.02222 -0.01756 0.31437 0.05086 0.13732 16 1PZ -0.08275 0.13574 -0.07988 -0.01145 0.04929 17 5 C 1S 0.27606 -0.20363 -0.30051 -0.00677 -0.13464 18 1PX -0.16800 -0.11175 -0.02654 -0.13979 -0.19850 19 1PY -0.04844 -0.06557 0.18073 -0.08035 -0.05537 20 1PZ -0.09384 -0.06086 -0.06747 -0.07658 -0.11266 21 6 C 1S 0.31325 0.26139 0.11801 0.12492 0.20602 22 1PX 0.07200 -0.16472 -0.13253 0.00534 -0.05594 23 1PY -0.14461 0.06669 0.14114 -0.11569 -0.13224 24 1PZ 0.09169 -0.13117 -0.12833 0.03601 0.00349 25 7 H 1S 0.16213 0.18911 -0.07530 -0.08728 -0.17926 26 8 H 1S -0.11892 0.20059 0.04877 -0.10746 -0.16478 27 9 H 1S -0.12702 -0.06181 -0.24576 0.06471 0.05751 28 10 C 1S 0.37491 0.26052 -0.14944 -0.06542 -0.21972 29 1PX -0.00955 0.09771 -0.05056 -0.14201 -0.11507 30 1PY 0.00532 0.05603 -0.17896 -0.03702 -0.12156 31 1PZ -0.00168 0.05480 0.04616 -0.01229 -0.08657 32 11 C 1S -0.32417 0.33150 -0.16155 0.09501 0.24583 33 1PX 0.03320 0.08932 -0.05455 0.15531 0.12401 34 1PY 0.00044 0.01783 0.14705 -0.00346 -0.00020 35 1PZ 0.01377 0.05915 -0.07590 0.03074 0.13400 36 12 H 1S 0.11519 -0.07641 -0.25220 0.01228 -0.07240 37 13 H 1S 0.15713 0.17332 0.06648 0.09727 0.17385 38 14 H 1S -0.14387 0.16237 -0.17521 0.07040 0.15375 39 15 S 1S -0.04435 0.02148 0.04430 0.44076 -0.27381 40 1PX 0.01123 -0.03043 -0.00414 0.02043 -0.01970 41 1PY -0.00229 -0.03931 0.01789 0.00693 0.00142 42 1PZ -0.04527 0.07155 -0.01154 0.08290 -0.00120 43 1D 0 0.00022 0.00730 -0.00238 -0.00034 0.00053 44 1D+1 0.00428 -0.00487 0.00012 -0.00455 -0.00091 45 1D-1 0.00892 0.00412 -0.00196 -0.01376 -0.00281 46 1D+2 -0.00142 0.01062 0.00058 0.00584 -0.00616 47 1D-2 -0.00216 0.00085 -0.00235 -0.00051 0.00126 48 16 O 1S 0.06783 -0.00663 -0.05138 -0.42226 0.27470 49 1PX 0.00502 -0.00855 0.00212 0.03651 -0.03492 50 1PY 0.00349 -0.00908 0.02175 0.14637 -0.13304 51 1PZ -0.01011 0.01976 0.00617 0.14756 -0.10618 52 17 O 1S 0.05748 -0.03748 -0.08517 -0.43808 0.25310 53 1PX -0.04912 -0.05569 0.01678 0.08331 -0.00824 54 1PY 0.05016 0.04203 -0.06917 -0.27293 0.12688 55 1PZ 0.01950 0.06341 -0.01207 0.00529 -0.04002 56 18 H 1S -0.13073 0.21424 -0.06693 0.10330 0.18812 57 19 H 1S 0.17396 0.12976 -0.17625 -0.04772 -0.14013 11 12 13 14 15 O O O O O Eigenvalues -- -0.63108 -0.60879 -0.58882 -0.56833 -0.54592 1 1 C 1S -0.04361 -0.02868 -0.19092 -0.02488 -0.00295 2 1PX 0.30165 0.02697 0.12876 -0.02260 -0.09900 3 1PY -0.00717 0.30233 -0.03427 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1S 1.13762 29 1PX 0.91876 30 1PY 1.02202 31 1PZ 0.99277 32 11 C 1S 1.12678 33 1PX 1.09805 34 1PY 1.16673 35 1PZ 1.14544 36 12 H 1S 0.83941 37 13 H 1S 0.85883 38 14 H 1S 0.82818 39 15 S 1S 1.88006 40 1PX 0.83358 41 1PY 0.77704 42 1PZ 0.85168 43 1D 0 0.06877 44 1D+1 0.01775 45 1D-1 0.13806 46 1D+2 0.17727 47 1D-2 0.07565 48 16 O 1S 1.87417 49 1PX 1.63864 50 1PY 1.48060 51 1PZ 1.61360 52 17 O 1S 1.88427 53 1PX 1.61328 54 1PY 1.42743 55 1PZ 1.70568 56 18 H 1S 0.83007 57 19 H 1S 0.85418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.216707 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.070388 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.171590 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.802143 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.246036 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.057478 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853370 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847024 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858877 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.071160 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.537002 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839411 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858834 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.828180 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819866 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.607022 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.630665 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830065 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.854183 Mulliken charges: 1 1 C -0.216707 2 C -0.070388 3 C -0.171590 4 C 0.197857 5 C -0.246036 6 C -0.057478 7 H 0.146630 8 H 0.152976 9 H 0.141123 10 C -0.071160 11 C -0.537002 12 H 0.160589 13 H 0.141166 14 H 0.171820 15 S 1.180134 16 O -0.607022 17 O -0.630665 18 H 0.169935 19 H 0.145817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063731 2 C 0.070736 3 C -0.171590 4 C 0.197857 5 C -0.085446 6 C 0.083688 10 C 0.221287 11 C -0.195248 15 S 1.180134 16 O -0.607022 17 O -0.630665 APT charges: 1 1 C -0.216707 2 C -0.070388 3 C -0.171590 4 C 0.197857 5 C -0.246036 6 C -0.057478 7 H 0.146630 8 H 0.152976 9 H 0.141123 10 C -0.071160 11 C -0.537002 12 H 0.160589 13 H 0.141166 14 H 0.171820 15 S 1.180134 16 O -0.607022 17 O -0.630665 18 H 0.169935 19 H 0.145817 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063731 2 C 0.070736 3 C -0.171590 4 C 0.197857 5 C -0.085446 6 C 0.083688 10 C 0.221287 11 C -0.195248 15 S 1.180134 16 O -0.607022 17 O -0.630665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0210 Y= 1.5090 Z= 2.2561 Tot= 2.7143 N-N= 3.411964313141D+02 E-N=-6.109783737797D+02 KE=-3.440036703519D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169175 -0.906398 2 O -1.097489 -1.030301 3 O -1.084290 -0.947959 4 O -1.013278 -1.014807 5 O -0.986726 -1.004283 6 O -0.900441 -0.909909 7 O -0.844290 -0.861780 8 O -0.771340 -0.776594 9 O -0.750257 -0.652843 10 O -0.713331 -0.690993 11 O -0.631076 -0.622611 12 O -0.608788 -0.580382 13 O -0.588819 -0.605325 14 O -0.568327 -0.457424 15 O -0.545920 -0.405924 16 O -0.535708 -0.429531 17 O -0.524578 -0.526206 18 O -0.517242 -0.450724 19 O -0.509710 -0.515620 20 O -0.494350 -0.485227 21 O -0.477930 -0.438781 22 O -0.453496 -0.429235 23 O -0.444267 -0.350740 24 O -0.431800 -0.404396 25 O -0.427316 -0.318197 26 O -0.396803 -0.382539 27 O -0.374540 -0.369887 28 O -0.343000 -0.289678 29 O -0.307779 -0.341888 30 V -0.030202 -0.297042 31 V -0.014058 -0.159929 32 V 0.019417 -0.126301 33 V 0.033208 -0.274791 34 V 0.045887 -0.211882 35 V 0.094774 -0.192307 36 V 0.102922 -0.079886 37 V 0.144328 -0.215889 38 V 0.146108 -0.210379 39 V 0.162928 -0.227657 40 V 0.172529 -0.198372 41 V 0.184324 -0.224476 42 V 0.188913 -0.202211 43 V 0.195668 -0.213479 44 V 0.208338 -0.227018 45 V 0.210034 -0.232035 46 V 0.212204 -0.259118 47 V 0.216076 -0.240491 48 V 0.217135 -0.243091 49 V 0.225606 -0.220657 50 V 0.228033 -0.215047 51 V 0.229483 -0.234091 52 V 0.236836 -0.245621 53 V 0.279537 -0.062645 54 V 0.289315 -0.120868 55 V 0.294803 -0.097849 56 V 0.301081 -0.102317 57 V 0.331020 -0.038955 Total kinetic energy from orbitals=-3.440036703519D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.372 4.446 122.558 18.182 2.145 54.293 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 0.000048833 -0.000031230 0.000014856 2 6 -0.000037207 0.000035568 -0.000015180 3 6 -0.000023669 -0.000087698 -0.000069632 4 6 0.000064938 0.000055281 0.000063975 5 6 -0.000059370 0.000012322 -0.000039559 6 6 0.000042516 -0.000003995 0.000034026 7 1 -0.000011498 -0.000039100 -0.000016989 8 1 0.000003549 0.000002860 0.000012212 9 1 0.000014421 0.000004288 0.000015372 10 6 -0.000431594 -0.000084275 0.000306137 11 6 -0.003538470 0.000994891 0.004473772 12 1 0.000018361 -0.000007808 -0.000004674 13 1 0.000002649 -0.000007050 -0.000000815 14 1 0.000008511 -0.000011059 0.000024590 15 16 0.003499317 -0.001060269 -0.004574877 16 8 -0.000016971 0.000002450 0.000025981 17 8 0.000350394 0.000222252 -0.000213744 18 1 0.000005246 0.000025027 0.000002059 19 1 0.000060045 -0.000022454 -0.000037509 ------------------------------------------------------------------- Cartesian Forces: Max 0.004574877 RMS 0.001095279 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 0.012980651 RMS 0.002864558 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 --- -0.07761 0.00686 0.00835 0.00900 0.01110 Eigenvalues --- 0.01647 0.01665 0.01984 0.02261 0.02310 Eigenvalues --- 0.02468 0.02700 0.02908 0.03043 0.03306 Eigenvalues --- 0.03705 0.06381 0.07564 0.07878 0.08559 Eigenvalues --- 0.09450 0.10295 0.10798 0.10943 0.11158 Eigenvalues --- 0.11258 0.13773 0.14835 0.14985 0.16489 Eigenvalues --- 0.19167 0.20683 0.24370 0.26265 0.26365 Eigenvalues --- 0.26796 0.27163 0.27485 0.27947 0.28065 Eigenvalues --- 0.29595 0.40511 0.41362 0.43013 0.45987 Eigenvalues --- 0.48804 0.57054 0.63844 0.66598 0.70488 Eigenvalues --- 0.80477 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 D30 1 -0.65405 0.29185 -0.28162 -0.23797 0.22314 R20 R14 R9 A27 R7 1 0.20363 -0.16491 0.16224 -0.13902 0.13577 RFO step: Lambda0=1.547158926D-03 Lambda=-2.43876493D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04062290 RMS(Int)= 0.00081848 Iteration 2 RMS(Cart)= 0.00126354 RMS(Int)= 0.00026992 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00026992 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56072 0.00034 0.00000 -0.00310 -0.00310 2.55762 R2 2.73437 0.00062 0.00000 0.00330 0.00330 2.73767 R3 2.05497 0.00001 0.00000 0.00077 0.00077 2.05574 R4 2.75145 -0.00030 0.00000 0.00763 0.00763 2.75908 R5 2.06030 0.00001 0.00000 0.00022 0.00022 2.06052 R6 2.75196 -0.00270 0.00000 0.00777 0.00777 2.75973 R7 2.60026 -0.00240 0.00000 -0.01555 -0.01555 2.58471 R8 2.75964 -0.00024 0.00000 0.00061 0.00061 2.76025 R9 2.59655 0.00045 0.00000 0.00084 0.00084 2.59739 R10 2.56011 0.00040 0.00000 -0.00150 -0.00150 2.55861 R11 2.05834 0.00001 0.00000 0.00075 0.00075 2.05909 R12 2.05978 0.00001 0.00000 0.00024 0.00024 2.06002 R13 2.05161 -0.00013 0.00000 -0.00292 -0.00270 2.04892 R14 4.05604 -0.00076 0.00000 0.02487 0.02476 4.08080 R15 3.77945 -0.00401 0.00000 0.19214 0.19213 3.97159 R16 2.04892 -0.00004 0.00000 -0.00239 -0.00239 2.04653 R17 2.04237 0.00000 0.00000 0.00353 0.00353 2.04590 R18 2.04314 0.00001 0.00000 0.00497 0.00497 2.04811 R19 2.69025 0.00001 0.00000 0.00464 0.00464 2.69490 R20 2.75210 0.00054 0.00000 -0.00948 -0.00948 2.74263 A1 2.09708 -0.00001 0.00000 0.00121 0.00120 2.09829 A2 2.12689 0.00000 0.00000 0.00051 0.00051 2.12741 A3 2.05919 0.00001 0.00000 -0.00172 -0.00172 2.05747 A4 2.12278 -0.00097 0.00000 0.00118 0.00118 2.12396 A5 2.11662 0.00046 0.00000 0.00142 0.00142 2.11804 A6 2.04370 0.00050 0.00000 -0.00258 -0.00258 2.04112 A7 2.06460 0.00108 0.00000 -0.00416 -0.00416 2.06044 A8 2.10353 0.00526 0.00000 -0.00116 -0.00117 2.10237 A9 2.10729 -0.00653 0.00000 0.00598 0.00598 2.11326 A10 2.05118 0.00056 0.00000 0.00093 0.00093 2.05211 A11 2.12327 -0.00343 0.00000 -0.00086 -0.00086 2.12240 A12 2.10212 0.00266 0.00000 -0.00050 -0.00050 2.10162 A13 2.12159 -0.00076 0.00000 0.00093 0.00093 2.12251 A14 2.04310 0.00039 0.00000 -0.00057 -0.00057 2.04253 A15 2.11849 0.00037 0.00000 -0.00035 -0.00036 2.11814 A16 2.10847 0.00005 0.00000 0.00004 0.00003 2.10851 A17 2.05439 -0.00002 0.00000 -0.00082 -0.00082 2.05357 A18 2.12031 -0.00003 0.00000 0.00078 0.00078 2.12109 A19 2.15474 0.00140 0.00000 0.01255 0.01115 2.16589 A20 1.73389 -0.01298 0.00000 -0.03335 -0.03320 1.70070 A21 2.12749 0.00090 0.00000 0.00577 0.00519 2.13268 A22 1.98301 -0.00172 0.00000 -0.00381 -0.00482 1.97819 A23 1.70617 0.00969 0.00000 0.03653 0.03666 1.74283 A24 2.12118 -0.00001 0.00000 -0.00304 -0.00326 2.11793 A25 2.14987 -0.00002 0.00000 -0.00645 -0.00667 2.14320 A26 1.96512 0.00003 0.00000 -0.00144 -0.00167 1.96345 A27 2.28659 -0.00003 0.00000 -0.00954 -0.00954 2.27705 A28 2.00024 -0.00689 0.00000 -0.01026 -0.00923 1.99100 A29 2.14363 -0.00947 0.00000 -0.02225 -0.02301 2.12063 D1 -0.02629 -0.00064 0.00000 0.00221 0.00221 -0.02407 D2 3.12913 -0.00004 0.00000 0.00039 0.00039 3.12951 D3 3.12235 -0.00053 0.00000 0.00280 0.00280 3.12515 D4 -0.00542 0.00007 0.00000 0.00097 0.00097 -0.00445 D5 -0.00270 -0.00050 0.00000 0.00008 0.00008 -0.00261 D6 -3.13899 0.00023 0.00000 0.00018 0.00018 -3.13882 D7 3.13211 -0.00060 0.00000 -0.00047 -0.00047 3.13165 D8 -0.00418 0.00012 0.00000 -0.00037 -0.00038 -0.00456 D9 0.04133 0.00164 0.00000 -0.00392 -0.00391 0.03742 D10 3.05035 -0.00047 0.00000 0.00218 0.00216 3.05251 D11 -3.11353 0.00107 0.00000 -0.00214 -0.00213 -3.11566 D12 -0.10451 -0.00104 0.00000 0.00396 0.00394 -0.10057 D13 -0.02762 -0.00149 0.00000 0.00318 0.00318 -0.02444 D14 2.99102 -0.00322 0.00000 -0.00079 -0.00079 2.99022 D15 -3.03634 -0.00031 0.00000 -0.00236 -0.00237 -3.03871 D16 -0.01771 -0.00204 0.00000 -0.00634 -0.00634 -0.02405 D17 2.82615 0.00003 0.00000 0.06676 0.06678 2.89293 D18 -1.93746 -0.00651 0.00000 -0.04262 -0.04259 -1.98005 D19 -0.09999 -0.00328 0.00000 -0.01888 -0.01894 -0.11894 D20 -0.45128 -0.00152 0.00000 0.07222 0.07225 -0.37903 D21 1.06830 -0.00806 0.00000 -0.03716 -0.03712 1.03118 D22 2.90576 -0.00483 0.00000 -0.01342 -0.01347 2.89229 D23 0.00032 0.00038 0.00000 -0.00093 -0.00094 -0.00062 D24 -3.13804 -0.00019 0.00000 -0.00265 -0.00265 -3.14069 D25 -3.01988 0.00254 0.00000 0.00302 0.00301 -3.01686 D26 0.12495 0.00197 0.00000 0.00130 0.00130 0.12625 D27 -3.03427 0.00099 0.00000 -0.02131 -0.02128 -3.05555 D28 0.45615 0.00097 0.00000 0.01826 0.01823 0.47438 D29 -0.01918 -0.00096 0.00000 -0.02530 -0.02527 -0.04444 D30 -2.81194 -0.00097 0.00000 0.01427 0.01424 -2.79770 D31 0.01556 0.00062 0.00000 -0.00070 -0.00070 0.01486 D32 -3.13153 -0.00013 0.00000 -0.00080 -0.00080 -3.13233 D33 -3.12941 0.00122 0.00000 0.00109 0.00109 -3.12832 D34 0.00668 0.00047 0.00000 0.00099 0.00099 0.00767 D35 -0.69770 0.00016 0.00000 0.00315 0.00237 -0.69534 D36 -2.86633 -0.00003 0.00000 -0.00435 -0.00395 -2.87028 D37 2.33743 -0.00080 0.00000 0.00818 0.00775 2.34518 D38 1.75844 0.00086 0.00000 0.02184 0.02227 1.78072 Item Value Threshold Converged? Maximum Force 0.012981 0.000450 NO RMS Force 0.002865 0.000300 NO Maximum Displacement 0.140696 0.001800 NO RMS Displacement 0.041456 0.001200 NO Predicted change in Energy=-4.766997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260849 -0.070274 -0.005506 2 6 0 -2.129255 0.922323 -0.309492 3 6 0 -3.285162 0.692993 -1.171474 4 6 0 -3.513856 -0.661259 -1.667887 5 6 0 -2.548907 -1.691277 -1.291768 6 6 0 -1.478136 -1.409925 -0.512348 7 1 0 -4.951099 1.667430 -2.163538 8 1 0 -0.390325 0.100508 0.624130 9 1 0 -1.989703 1.934573 0.071042 10 6 0 -4.203266 1.685439 -1.378683 11 6 0 -4.667066 -0.998611 -2.335338 12 1 0 -2.727688 -2.698236 -1.667736 13 1 0 -0.754155 -2.177871 -0.239463 14 1 0 -4.867660 -2.020238 -2.632255 15 16 0 -6.075614 -0.658290 -0.534648 16 8 0 -5.803721 -1.731365 0.364399 17 8 0 -5.823179 0.765129 -0.406089 18 1 0 -5.249737 -0.280466 -2.900506 19 1 0 -4.171031 2.623321 -0.838147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353434 0.000000 3 C 2.457621 1.460043 0.000000 4 C 2.861611 2.504015 1.460386 0.000000 5 C 2.437460 2.823451 2.498256 1.460660 0.000000 6 C 1.448713 2.429915 2.849922 2.457627 1.353959 7 H 4.614614 3.457669 2.170038 2.781031 4.220358 8 H 1.087851 2.137968 3.457645 3.948427 3.397150 9 H 2.134596 1.090382 2.182563 3.476387 3.913662 10 C 3.691336 2.455003 1.367772 2.462909 3.761206 11 C 4.229921 3.772866 2.475027 1.374477 2.460776 12 H 3.438140 3.912977 3.472389 2.183423 1.089624 13 H 2.180239 3.392198 3.939099 3.457811 2.136646 14 H 4.869420 4.642495 3.464073 2.147001 2.698469 15 S 4.879315 4.257086 3.165144 2.801221 3.752059 16 O 4.851159 4.582346 3.818319 3.243269 3.652165 17 O 4.655451 3.698529 2.651895 2.993274 4.187984 18 H 4.933197 4.230539 2.792262 2.162784 3.445709 19 H 4.051901 2.709561 2.149893 3.450916 4.631718 6 7 8 9 10 6 C 0.000000 7 H 4.925243 0.000000 8 H 2.180900 5.570188 0.000000 9 H 3.433324 3.719487 2.495538 0.000000 10 C 4.214042 1.084240 4.589312 2.657750 0.000000 11 C 3.696179 2.686627 5.315733 4.643544 2.886940 12 H 2.134489 4.924268 4.306841 5.003088 4.634381 13 H 1.090117 6.008556 2.463570 4.305252 5.302769 14 H 4.044176 3.718273 5.928586 5.588469 3.967985 15 S 4.658568 3.053979 5.851585 4.876932 3.116271 16 O 4.425234 4.320792 5.720845 5.298292 4.156242 17 O 4.860201 2.159467 5.569468 4.036185 2.101673 18 H 4.604775 2.103950 6.015154 4.936023 2.697374 19 H 4.860546 1.810773 4.774575 2.461542 1.082979 11 12 13 14 15 11 C 0.000000 12 H 2.663757 0.000000 13 H 4.592844 2.491099 0.000000 14 H 1.082645 2.443248 4.761431 0.000000 15 S 2.311343 4.080916 5.542038 2.777411 0.000000 16 O 3.019519 3.811351 5.105109 3.152713 1.426080 17 O 2.858213 4.813389 5.863789 3.691491 1.451335 18 H 1.083814 3.704871 5.558017 1.801319 2.534187 19 H 3.950446 5.575879 5.923252 5.026606 3.806379 16 17 18 19 16 O 0.000000 17 O 2.612760 0.000000 18 H 3.615468 2.764818 0.000000 19 H 4.803654 2.523717 3.721413 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 -2.777366 0.144706 -0.763416 2 6 0 -1.936453 1.171335 -0.497554 3 6 0 -0.762161 1.000453 0.353071 4 6 0 -0.484247 -0.332699 0.880513 5 6 0 -1.421464 -1.401588 0.544910 6 6 0 -2.511167 -1.173941 -0.225757 7 1 0 0.885855 2.051559 1.295560 8 1 0 -3.661407 0.271979 -1.384459 9 1 0 -2.112944 2.168542 -0.901734 10 6 0 0.127094 2.025960 0.521479 11 6 0 0.688064 -0.616651 1.539488 12 1 0 -1.205997 -2.392409 0.943819 13 1 0 -3.214367 -1.970813 -0.468371 14 1 0 0.924704 -1.623504 1.859438 15 16 0 2.060314 -0.279665 -0.289631 16 8 0 1.809900 -1.383649 -1.156933 17 8 0 1.761565 1.131415 -0.450798 18 1 0 1.255623 0.133668 2.077589 19 1 0 0.057989 2.948035 -0.042299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6590095 0.8138311 0.6904414 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 341.2596005746 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:\TSLAB\exercise\3\DA ENDO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 0.017377 -0.003845 -0.010909 Ang= 2.39 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) = -0.539004367278E-02 A.U. after 16 cycles NFock= 15 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 0.000119664 -0.000330044 -0.000012330 2 6 -0.000284830 0.000120390 -0.000323542 3 6 0.001053405 -0.001201834 0.000256037 4 6 0.001180949 0.000354110 0.000292331 5 6 -0.000265024 0.000141370 -0.000224612 6 6 0.000160560 0.000225864 0.000177017 7 1 0.000052192 -0.000010820 -0.000285910 8 1 -0.000014864 -0.000001057 0.000005641 9 1 0.000002931 -0.000004981 0.000001988 10 6 -0.001528578 0.000170281 0.000545311 11 6 -0.000861077 -0.000114399 0.000051997 12 1 -0.000000698 -0.000004759 0.000012484 13 1 -0.000004045 -0.000003613 -0.000001591 14 1 0.000219394 -0.000150188 -0.000369026 15 16 -0.000624336 -0.000841177 0.000181063 16 8 0.000048526 -0.000155444 0.000200059 17 8 0.000268253 0.001337832 0.000104171 18 1 0.000223072 0.000081011 -0.000445784 19 1 0.000254505 0.000387457 -0.000165304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528578 RMS 0.000460288 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 0.001959246 RMS 0.000459150 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 --- -0.08121 0.00685 0.00835 0.00898 0.01110 Eigenvalues --- 0.01650 0.01674 0.01973 0.02275 0.02310 Eigenvalues --- 0.02632 0.02698 0.02882 0.03045 0.03272 Eigenvalues --- 0.03700 0.06370 0.07628 0.07879 0.08539 Eigenvalues --- 0.09453 0.10295 0.10798 0.10943 0.11158 Eigenvalues --- 0.11258 0.13771 0.14835 0.14989 0.16489 Eigenvalues --- 0.19192 0.20948 0.24386 0.26265 0.26364 Eigenvalues --- 0.26797 0.27156 0.27486 0.27951 0.28065 Eigenvalues --- 0.29589 0.40517 0.41394 0.43033 0.45985 Eigenvalues --- 0.48917 0.57269 0.63844 0.66598 0.70499 Eigenvalues --- 0.80878 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D17 D30 1 -0.66303 -0.28534 0.28148 -0.23815 0.21209 R20 R14 R9 A27 R7 1 0.19997 -0.16478 0.16022 -0.13442 0.13221 RFO step: Lambda0=8.444218065D-07 Lambda=-5.01905471D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00631432 RMS(Int)= 0.00001862 Iteration 2 RMS(Cart)= 0.00002327 RMS(Int)= 0.00000471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55762 0.00016 0.00000 0.00046 0.00046 2.55808 R2 2.73767 -0.00029 0.00000 -0.00034 -0.00034 2.73733 R3 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R4 2.75908 -0.00023 0.00000 -0.00111 -0.00111 2.75797 R5 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R6 2.75973 -0.00013 0.00000 -0.00067 -0.00067 2.75906 R7 2.58471 0.00158 0.00000 0.00198 0.00198 2.58670 R8 2.76025 -0.00020 0.00000 -0.00037 -0.00037 2.75988 R9 2.59739 0.00077 0.00000 0.00004 0.00004 2.59742 R10 2.55861 0.00012 0.00000 0.00028 0.00028 2.55889 R11 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R12 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R13 2.04892 0.00018 0.00000 0.00082 0.00082 2.04973 R14 4.08080 0.00006 0.00000 0.00038 0.00039 4.08119 R15 3.97159 0.00024 0.00000 -0.00671 -0.00671 3.96487 R16 2.04653 0.00026 0.00000 0.00058 0.00058 2.04711 R17 2.04590 0.00020 0.00000 0.00016 0.00016 2.04606 R18 2.04811 0.00017 0.00000 -0.00016 -0.00016 2.04795 R19 2.69490 0.00025 0.00000 -0.00033 -0.00033 2.69457 R20 2.74263 0.00104 0.00000 0.00177 0.00177 2.74440 A1 2.09829 -0.00006 0.00000 -0.00007 -0.00007 2.09821 A2 2.12741 0.00003 0.00000 -0.00012 -0.00012 2.12729 A3 2.05747 0.00003 0.00000 0.00019 0.00019 2.05766 A4 2.12396 0.00010 0.00000 -0.00036 -0.00036 2.12360 A5 2.11804 -0.00006 0.00000 -0.00008 -0.00008 2.11796 A6 2.04112 -0.00005 0.00000 0.00045 0.00045 2.04157 A7 2.06044 -0.00006 0.00000 0.00069 0.00069 2.06114 A8 2.10237 -0.00056 0.00000 0.00096 0.00096 2.10333 A9 2.11326 0.00065 0.00000 -0.00122 -0.00123 2.11204 A10 2.05211 0.00002 0.00000 -0.00003 -0.00003 2.05208 A11 2.12240 0.00022 0.00000 -0.00069 -0.00069 2.12171 A12 2.10162 -0.00021 0.00000 0.00091 0.00091 2.10253 A13 2.12251 0.00006 0.00000 -0.00030 -0.00030 2.12221 A14 2.04253 -0.00002 0.00000 0.00030 0.00030 2.04283 A15 2.11814 -0.00004 0.00000 0.00000 0.00001 2.11814 A16 2.10851 -0.00006 0.00000 0.00014 0.00014 2.10864 A17 2.05357 0.00004 0.00000 0.00007 0.00007 2.05364 A18 2.12109 0.00002 0.00000 -0.00020 -0.00020 2.12089 A19 2.16589 -0.00030 0.00000 -0.00239 -0.00241 2.16348 A20 1.70070 0.00196 0.00000 0.00492 0.00492 1.70562 A21 2.13268 -0.00008 0.00000 0.00076 0.00074 2.13342 A22 1.97819 0.00028 0.00000 0.00032 0.00030 1.97849 A23 1.74283 -0.00123 0.00000 0.00208 0.00207 1.74491 A24 2.11793 -0.00013 0.00000 -0.00042 -0.00042 2.11750 A25 2.14320 -0.00015 0.00000 -0.00031 -0.00031 2.14289 A26 1.96345 0.00004 0.00000 -0.00056 -0.00056 1.96289 A27 2.27705 -0.00013 0.00000 -0.00048 -0.00048 2.27657 A28 1.99100 0.00069 0.00000 -0.00498 -0.00498 1.98603 A29 2.12063 0.00109 0.00000 -0.00249 -0.00249 2.11813 D1 -0.02407 0.00011 0.00000 0.00061 0.00061 -0.02346 D2 3.12951 0.00000 0.00000 -0.00010 -0.00010 3.12941 D3 3.12515 0.00010 0.00000 0.00068 0.00068 3.12584 D4 -0.00445 -0.00001 0.00000 -0.00003 -0.00003 -0.00447 D5 -0.00261 0.00008 0.00000 0.00072 0.00072 -0.00189 D6 -3.13882 -0.00003 0.00000 0.00054 0.00054 -3.13827 D7 3.13165 0.00009 0.00000 0.00065 0.00065 3.13230 D8 -0.00456 -0.00002 0.00000 0.00047 0.00047 -0.00408 D9 0.03742 -0.00027 0.00000 -0.00241 -0.00241 0.03500 D10 3.05251 0.00006 0.00000 0.00135 0.00135 3.05387 D11 -3.11566 -0.00017 0.00000 -0.00173 -0.00173 -3.11740 D12 -0.10057 0.00017 0.00000 0.00203 0.00203 -0.09854 D13 -0.02444 0.00025 0.00000 0.00286 0.00286 -0.02158 D14 2.99022 0.00053 0.00000 0.00463 0.00463 2.99485 D15 -3.03871 0.00000 0.00000 -0.00110 -0.00109 -3.03981 D16 -0.02405 0.00029 0.00000 0.00067 0.00068 -0.02337 D17 2.89293 -0.00027 0.00000 -0.00330 -0.00329 2.88964 D18 -1.98005 0.00090 0.00000 0.00361 0.00361 -1.97644 D19 -0.11894 0.00073 0.00000 0.00983 0.00983 -0.10911 D20 -0.37903 0.00002 0.00000 0.00073 0.00073 -0.37830 D21 1.03118 0.00119 0.00000 0.00764 0.00763 1.03881 D22 2.89229 0.00102 0.00000 0.01385 0.01385 2.90614 D23 -0.00062 -0.00006 0.00000 -0.00168 -0.00168 -0.00230 D24 -3.14069 0.00001 0.00000 -0.00182 -0.00182 3.14068 D25 -3.01686 -0.00038 0.00000 -0.00331 -0.00331 -3.02017 D26 0.12625 -0.00030 0.00000 -0.00344 -0.00344 0.12281 D27 -3.05555 -0.00051 0.00000 -0.00535 -0.00535 -3.06090 D28 0.47438 0.00025 0.00000 -0.00111 -0.00111 0.47327 D29 -0.04444 -0.00020 0.00000 -0.00360 -0.00360 -0.04804 D30 -2.79770 0.00057 0.00000 0.00064 0.00064 -2.79706 D31 0.01486 -0.00010 0.00000 -0.00014 -0.00014 0.01472 D32 -3.13233 0.00001 0.00000 0.00004 0.00004 -3.13229 D33 -3.12832 -0.00019 0.00000 0.00000 0.00000 -3.12832 D34 0.00767 -0.00007 0.00000 0.00019 0.00019 0.00786 D35 -0.69534 0.00015 0.00000 -0.00269 -0.00269 -0.69802 D36 -2.87028 -0.00002 0.00000 -0.00555 -0.00555 -2.87583 D37 2.34518 0.00012 0.00000 -0.00068 -0.00068 2.34450 D38 1.78072 -0.00008 0.00000 0.00055 0.00056 1.78127 Item Value Threshold Converged? Maximum Force 0.001959 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.021657 0.001800 NO RMS Displacement 0.006307 0.001200 NO Predicted change in Energy=-2.468718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260316 -0.071026 -0.005591 2 6 0 -2.130651 0.920708 -0.307958 3 6 0 -3.286546 0.689925 -1.168572 4 6 0 -3.512404 -0.663178 -1.668369 5 6 0 -2.546300 -1.692346 -1.293645 6 6 0 -1.475847 -1.410247 -0.513805 7 1 0 -4.952824 1.660297 -2.163952 8 1 0 -0.389777 0.100529 0.623731 9 1 0 -1.992451 1.932683 0.073749 10 6 0 -4.207145 1.681351 -1.376530 11 6 0 -4.663738 -0.999412 -2.339650 12 1 0 -2.723654 -2.699138 -1.670614 13 1 0 -0.750834 -2.177561 -0.241905 14 1 0 -4.860457 -2.019777 -2.643716 15 16 0 -6.082338 -0.651669 -0.526038 16 8 0 -5.811735 -1.723573 0.374519 17 8 0 -5.826199 0.772240 -0.399652 18 1 0 -5.245522 -0.279754 -2.903639 19 1 0 -4.171672 2.623850 -0.843671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353678 0.000000 3 C 2.457067 1.459456 0.000000 4 C 2.861359 2.503728 1.460033 0.000000 5 C 2.437523 2.823544 2.497763 1.460466 0.000000 6 C 1.448533 2.429916 2.849223 2.457375 1.354106 7 H 4.614176 3.457799 2.169997 2.778300 4.217702 8 H 1.087803 2.138078 3.457023 3.948135 3.397253 9 H 2.134752 1.090363 2.182314 3.476165 3.913739 10 C 3.692438 2.456065 1.368823 2.462651 3.761264 11 C 4.230013 3.772422 2.474255 1.374497 2.461265 12 H 3.438115 3.913026 3.471979 2.183407 1.089582 13 H 2.180116 3.392275 3.938403 3.457517 2.136654 14 H 4.870149 4.642635 3.463485 2.146838 2.699115 15 S 4.884660 4.258610 3.166887 2.812404 3.765075 16 O 4.857037 4.583490 3.818727 3.253422 3.666989 17 O 4.659793 3.699666 2.654779 3.003950 4.198946 18 H 4.931949 4.228605 2.790757 2.162546 3.445765 19 H 4.054717 2.711724 2.151529 3.452436 4.633990 6 7 8 9 10 6 C 0.000000 7 H 4.923474 0.000000 8 H 2.180821 5.570050 0.000000 9 H 3.433261 3.720929 2.495562 0.000000 10 C 4.214530 1.084672 4.590462 2.659201 0.000000 11 C 3.696639 2.681136 5.315848 4.643000 2.884885 12 H 2.134589 4.921103 4.306871 5.003122 4.634211 13 H 1.090112 6.006675 2.463612 4.305271 5.303269 14 H 4.045199 3.712365 5.929493 5.588561 3.966223 15 S 4.668549 3.050205 5.856024 4.875017 3.111698 16 O 4.437028 4.316496 5.726000 5.295810 4.151432 17 O 4.868454 2.159672 5.572539 4.033406 2.098120 18 H 4.604321 2.096808 6.013752 4.933781 2.693737 19 H 4.863150 1.811568 4.777358 2.463407 1.083283 11 12 13 14 15 11 C 0.000000 12 H 2.664696 0.000000 13 H 4.593406 2.491038 0.000000 14 H 1.082728 2.444256 4.762624 0.000000 15 S 2.328635 4.096699 5.552838 2.801655 0.000000 16 O 3.034637 3.830214 5.118476 3.178429 1.425906 17 O 2.872918 4.826137 5.872439 3.709965 1.452273 18 H 1.083728 3.705886 5.557762 1.800977 2.547856 19 H 3.950710 5.578064 5.926028 5.027710 3.805333 16 17 18 19 16 O 0.000000 17 O 2.613165 0.000000 18 H 3.626505 2.777378 0.000000 19 H 4.803528 2.522513 3.718540 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 -2.776739 0.154354 -0.768663 2 6 0 -1.931152 1.176408 -0.498786 3 6 0 -0.760076 0.997431 0.353599 4 6 0 -0.491257 -0.337090 0.881316 5 6 0 -1.432306 -1.400858 0.541046 6 6 0 -2.518538 -1.166386 -0.232729 7 1 0 0.889158 2.036014 1.307675 8 1 0 -3.658444 0.287326 -1.391743 9 1 0 -2.101581 2.175152 -0.901722 10 6 0 0.134744 2.018396 0.528532 11 6 0 0.676157 -0.625923 1.546870 12 1 0 -1.222936 -2.393451 0.938680 13 1 0 -3.224788 -1.959456 -0.478890 14 1 0 0.904477 -1.633220 1.871712 15 16 0 2.064908 -0.280906 -0.290213 16 8 0 1.814575 -1.380266 -1.163110 17 8 0 1.767871 1.132115 -0.445897 18 1 0 1.243716 0.122276 2.087740 19 1 0 0.067303 2.947073 -0.025105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572625 0.8106981 0.6893656 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 341.0742783807 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:\TSLAB\exercise\3\DA ENDO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001899 0.000999 0.001212 Ang= -0.28 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) = -0.540707152066E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 -0.000004821 0.000006098 0.000000558 2 6 0.000001360 -0.000011156 -0.000001162 3 6 0.000030475 0.000096575 -0.000029902 4 6 -0.000163982 -0.000025783 0.000020208 5 6 0.000010389 -0.000016497 0.000018353 6 6 -0.000006478 -0.000004481 -0.000008425 7 1 0.000031582 0.000010788 0.000003016 8 1 0.000000400 0.000001063 -0.000001121 9 1 0.000001076 -0.000000555 0.000000375 10 6 -0.000142024 -0.000040224 0.000049318 11 6 0.000028632 0.000072318 0.000098677 12 1 0.000000382 0.000001764 -0.000001577 13 1 -0.000000338 -0.000000066 -0.000000106 14 1 -0.000070989 0.000049897 0.000106652 15 16 0.000195674 -0.000023374 -0.000200995 16 8 -0.000002061 0.000029354 -0.000050267 17 8 0.000084819 -0.000082940 -0.000113467 18 1 -0.000042561 -0.000044017 0.000088528 19 1 0.000048465 -0.000018764 0.000021337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200995 RMS 0.000062760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864927 RMS 0.000191157 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08632 0.00322 0.00795 0.00864 0.01111 Eigenvalues --- 0.01349 0.01682 0.01906 0.02222 0.02279 Eigenvalues --- 0.02435 0.02713 0.02860 0.03038 0.03210 Eigenvalues --- 0.03634 0.06293 0.07832 0.07944 0.08539 Eigenvalues --- 0.09544 0.10294 0.10799 0.10943 0.11158 Eigenvalues --- 0.11258 0.13771 0.14837 0.15014 0.16491 Eigenvalues --- 0.19263 0.22447 0.24714 0.26265 0.26364 Eigenvalues --- 0.26806 0.27156 0.27492 0.28006 0.28067 Eigenvalues --- 0.29607 0.40558 0.41520 0.43174 0.45985 Eigenvalues --- 0.49299 0.58298 0.63844 0.66597 0.70552 Eigenvalues --- 0.82840 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D17 R20 1 -0.67132 -0.25123 0.25102 -0.24141 0.20139 D30 A28 R14 R9 A23 1 0.19281 -0.16783 -0.15491 0.15434 0.15066 RFO step: Lambda0=4.635065748D-06 Lambda=-7.05150665D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00233277 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55808 0.00001 0.00000 -0.00017 -0.00017 2.55791 R2 2.73733 0.00004 0.00000 0.00018 0.00018 2.73751 R3 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R4 2.75797 -0.00002 0.00000 0.00035 0.00035 2.75832 R5 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R6 2.75906 -0.00014 0.00000 0.00051 0.00051 2.75957 R7 2.58670 -0.00019 0.00000 -0.00068 -0.00068 2.58602 R8 2.75988 0.00000 0.00000 0.00020 0.00020 2.76009 R9 2.59742 -0.00009 0.00000 -0.00034 -0.00034 2.59708 R10 2.55889 0.00001 0.00000 -0.00014 -0.00014 2.55875 R11 2.05901 0.00000 0.00000 0.00003 0.00003 2.05904 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.04973 -0.00002 0.00000 -0.00023 -0.00023 2.04950 R14 4.08119 -0.00007 0.00000 0.00043 0.00043 4.08162 R15 3.96487 -0.00028 0.00000 0.00771 0.00771 3.97258 R16 2.04711 0.00000 0.00000 -0.00004 -0.00004 2.04707 R17 2.04606 -0.00006 0.00000 -0.00004 -0.00004 2.04602 R18 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R19 2.69457 -0.00005 0.00000 -0.00003 -0.00003 2.69454 R20 2.74440 -0.00002 0.00000 -0.00080 -0.00080 2.74360 A1 2.09821 0.00000 0.00000 0.00005 0.00005 2.09826 A2 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A3 2.05766 0.00000 0.00000 -0.00008 -0.00008 2.05758 A4 2.12360 -0.00005 0.00000 0.00015 0.00015 2.12375 A5 2.11796 0.00003 0.00000 0.00000 0.00000 2.11796 A6 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A7 2.06114 0.00006 0.00000 -0.00024 -0.00024 2.06090 A8 2.10333 0.00033 0.00000 -0.00013 -0.00013 2.10320 A9 2.11204 -0.00040 0.00000 0.00034 0.00034 2.11238 A10 2.05208 0.00003 0.00000 -0.00004 -0.00004 2.05204 A11 2.12171 -0.00019 0.00000 0.00035 0.00035 2.12206 A12 2.10253 0.00014 0.00000 -0.00028 -0.00028 2.10225 A13 2.12221 -0.00005 0.00000 0.00011 0.00011 2.12233 A14 2.04283 0.00002 0.00000 -0.00011 -0.00011 2.04272 A15 2.11814 0.00002 0.00000 -0.00001 -0.00001 2.11814 A16 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A17 2.05364 0.00000 0.00000 -0.00004 -0.00004 2.05360 A18 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A19 2.16348 0.00010 0.00000 0.00065 0.00065 2.16413 A20 1.70562 -0.00086 0.00000 -0.00139 -0.00139 1.70423 A21 2.13342 0.00000 0.00000 -0.00036 -0.00036 2.13306 A22 1.97849 -0.00008 0.00000 0.00000 0.00000 1.97849 A23 1.74491 0.00069 0.00000 0.00259 0.00259 1.74749 A24 2.11750 0.00004 0.00000 0.00033 0.00033 2.11783 A25 2.14289 0.00005 0.00000 0.00027 0.00027 2.14316 A26 1.96289 -0.00003 0.00000 0.00005 0.00005 1.96294 A27 2.27657 0.00004 0.00000 0.00051 0.00051 2.27708 A28 1.98603 -0.00038 0.00000 0.00086 0.00086 1.98689 A29 2.11813 -0.00054 0.00000 0.00017 0.00017 2.11830 D1 -0.02346 -0.00005 0.00000 0.00003 0.00003 -0.02343 D2 3.12941 -0.00001 0.00000 -0.00003 -0.00003 3.12939 D3 3.12584 -0.00004 0.00000 0.00002 0.00002 3.12586 D4 -0.00447 0.00000 0.00000 -0.00003 -0.00003 -0.00451 D5 -0.00189 -0.00003 0.00000 0.00024 0.00024 -0.00166 D6 -3.13827 0.00002 0.00000 0.00026 0.00026 -3.13802 D7 3.13230 -0.00004 0.00000 0.00025 0.00025 3.13254 D8 -0.00408 0.00001 0.00000 0.00027 0.00027 -0.00382 D9 0.03500 0.00012 0.00000 -0.00057 -0.00057 0.03444 D10 3.05387 -0.00004 0.00000 -0.00073 -0.00073 3.05314 D11 -3.11740 0.00008 0.00000 -0.00051 -0.00051 -3.11791 D12 -0.09854 -0.00008 0.00000 -0.00068 -0.00068 -0.09921 D13 -0.02158 -0.00010 0.00000 0.00081 0.00081 -0.02077 D14 2.99485 -0.00023 0.00000 0.00106 0.00106 2.99591 D15 -3.03981 0.00000 0.00000 0.00101 0.00101 -3.03879 D16 -0.02337 -0.00013 0.00000 0.00126 0.00126 -0.02211 D17 2.88964 -0.00001 0.00000 0.00229 0.00229 2.89193 D18 -1.97644 -0.00046 0.00000 -0.00245 -0.00245 -1.97889 D19 -0.10911 -0.00022 0.00000 -0.00036 -0.00036 -0.10947 D20 -0.37830 -0.00014 0.00000 0.00208 0.00208 -0.37622 D21 1.03881 -0.00059 0.00000 -0.00266 -0.00266 1.03614 D22 2.90614 -0.00034 0.00000 -0.00058 -0.00058 2.90557 D23 -0.00230 0.00002 0.00000 -0.00057 -0.00057 -0.00287 D24 3.14068 -0.00001 0.00000 -0.00054 -0.00054 3.14015 D25 -3.02017 0.00018 0.00000 -0.00086 -0.00086 -3.02104 D26 0.12281 0.00014 0.00000 -0.00083 -0.00083 0.12198 D27 -3.06090 0.00018 0.00000 0.00053 0.00053 -3.06038 D28 0.47327 -0.00001 0.00000 -0.00155 -0.00155 0.47172 D29 -0.04804 0.00003 0.00000 0.00080 0.00080 -0.04724 D30 -2.79706 -0.00015 0.00000 -0.00127 -0.00127 -2.79833 D31 0.01472 0.00005 0.00000 0.00004 0.00004 0.01476 D32 -3.13229 -0.00001 0.00000 0.00002 0.00002 -3.13227 D33 -3.12832 0.00009 0.00000 0.00001 0.00001 -3.12831 D34 0.00786 0.00003 0.00000 -0.00001 -0.00001 0.00785 D35 -0.69802 -0.00007 0.00000 0.00038 0.00038 -0.69765 D36 -2.87583 0.00000 0.00000 0.00045 0.00045 -2.87538 D37 2.34450 -0.00005 0.00000 0.00022 0.00022 2.34472 D38 1.78127 0.00002 0.00000 0.00044 0.00045 1.78172 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.008504 0.001800 NO RMS Displacement 0.002335 0.001200 NO Predicted change in Energy=-1.208123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259682 -0.070455 -0.006161 2 6 0 -2.129277 0.921634 -0.309081 3 6 0 -3.286022 0.691114 -1.168937 4 6 0 -3.512819 -0.662460 -1.667824 5 6 0 -2.547410 -1.692072 -1.292110 6 6 0 -1.476548 -1.410120 -0.512906 7 1 0 -4.953625 1.661652 -2.161793 8 1 0 -0.388661 0.100981 0.622548 9 1 0 -1.990051 1.933883 0.071548 10 6 0 -4.205899 1.682800 -1.376489 11 6 0 -4.663854 -0.998716 -2.339236 12 1 0 -2.725776 -2.699126 -1.667948 13 1 0 -0.752126 -2.177755 -0.240334 14 1 0 -4.861470 -2.019236 -2.642131 15 16 0 -6.082299 -0.654837 -0.528405 16 8 0 -5.811909 -1.728073 0.370598 17 8 0 -5.827696 0.768737 -0.400015 18 1 0 -5.245966 -0.279222 -2.903108 19 1 0 -4.169317 2.625175 -0.843523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353586 0.000000 3 C 2.457252 1.459641 0.000000 4 C 2.861506 2.503942 1.460304 0.000000 5 C 2.437529 2.823587 2.498058 1.460574 0.000000 6 C 1.448628 2.429954 2.849519 2.457485 1.354032 7 H 4.614342 3.457906 2.169932 2.778744 4.218256 8 H 1.087817 2.138025 3.457221 3.948292 3.397228 9 H 2.134677 1.090371 2.182388 3.476382 3.913791 10 C 3.692139 2.455828 1.368463 2.462819 3.761312 11 C 4.230046 3.772712 2.474580 1.374316 2.461006 12 H 3.438150 3.913085 3.472264 2.183448 1.089599 13 H 2.180175 3.392268 3.938698 3.457640 2.136625 14 H 4.870211 4.642921 3.463861 2.146852 2.698975 15 S 4.885885 4.261426 3.168759 2.810794 3.762252 16 O 4.859261 4.587450 3.821353 3.252155 3.663720 17 O 4.661128 3.702696 2.656572 3.002386 4.196628 18 H 4.932174 4.229041 2.791108 2.162544 3.445819 19 H 4.053834 2.710986 2.150975 3.452391 4.633620 6 7 8 9 10 6 C 0.000000 7 H 4.923888 0.000000 8 H 2.180867 5.570202 0.000000 9 H 3.433311 3.720846 2.495513 0.000000 10 C 4.214414 1.084548 4.590164 2.658916 0.000000 11 C 3.696438 2.681978 5.315899 4.643408 2.885677 12 H 2.134533 4.921745 4.306865 5.003190 4.634327 13 H 1.090113 6.007133 2.463597 4.305264 5.303139 14 H 4.045036 3.713240 5.929542 5.588939 3.966950 15 S 4.667295 3.050898 5.857771 4.879335 3.115232 16 O 4.435880 4.317394 5.728922 5.301504 4.155194 17 O 4.867510 2.159898 5.574464 4.038249 2.102199 18 H 4.604402 2.098095 6.014003 4.934308 2.694779 19 H 4.862501 1.811451 4.776430 2.462608 1.083264 11 12 13 14 15 11 C 0.000000 12 H 2.664239 0.000000 13 H 4.593162 2.491025 0.000000 14 H 1.082709 2.443864 4.762401 0.000000 15 S 2.325800 4.091934 5.550947 2.796398 0.000000 16 O 3.032028 3.823981 5.116332 3.172483 1.425887 17 O 2.870365 4.822410 5.871007 3.705869 1.451850 18 H 1.083733 3.705795 5.557823 1.800998 2.545536 19 H 3.951494 5.577783 5.925299 5.028381 3.810155 16 17 18 19 16 O 0.000000 17 O 2.613074 0.000000 18 H 3.624447 2.775266 0.000000 19 H 4.808635 2.528495 3.719756 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 -2.778257 0.149663 -0.767098 2 6 0 -1.935135 1.173954 -0.498457 3 6 0 -0.762324 0.998441 0.352578 4 6 0 -0.489728 -0.335412 0.880796 5 6 0 -1.428331 -1.401780 0.541441 6 6 0 -2.515912 -1.170394 -0.231237 7 1 0 0.886908 2.041369 1.301760 8 1 0 -3.661099 0.280133 -1.389122 9 1 0 -2.108711 2.172167 -0.901386 10 6 0 0.129981 2.021504 0.525286 11 6 0 0.678371 -0.621308 1.546043 12 1 0 -1.215842 -2.393765 0.938983 13 1 0 -3.220259 -1.965387 -0.476647 14 1 0 0.909668 -1.627947 1.870756 15 16 0 2.065237 -0.279705 -0.289510 16 8 0 1.816632 -1.381857 -1.159344 17 8 0 1.766992 1.132237 -0.448695 18 1 0 1.245232 0.128432 2.085520 19 1 0 0.059336 2.949232 -0.029503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575220 0.8108506 0.6890027 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 341.0710711966 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:\TSLAB\exercise\3\DA ENDO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000854 -0.000132 -0.000690 Ang= 0.13 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) = -0.540825754172E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-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 0.000004475 -0.000013977 -0.000000739 2 6 -0.000012978 0.000004796 -0.000013992 3 6 0.000050870 -0.000039142 -0.000008500 4 6 0.000019448 0.000007764 0.000027112 5 6 -0.000009968 0.000001718 -0.000005028 6 6 0.000005491 0.000008907 0.000007180 7 1 0.000007267 -0.000001418 -0.000011097 8 1 -0.000000585 -0.000000233 0.000000120 9 1 0.000000204 -0.000000117 -0.000000470 10 6 -0.000085790 0.000007827 0.000028581 11 6 -0.000029014 0.000013466 0.000006314 12 1 0.000000805 0.000000563 -0.000001592 13 1 0.000000023 0.000000209 -0.000000176 14 1 -0.000001192 0.000002345 0.000006959 15 16 0.000007810 -0.000055877 -0.000020389 16 8 0.000000459 0.000001133 -0.000002198 17 8 0.000018034 0.000054973 -0.000014162 18 1 0.000004223 -0.000003237 -0.000000065 19 1 0.000020418 0.000010300 0.000002142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085790 RMS 0.000020307 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 0.000059246 RMS 0.000017387 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 --- -0.07541 0.00287 0.00763 0.00861 0.01106 Eigenvalues --- 0.01280 0.01690 0.01891 0.02229 0.02279 Eigenvalues --- 0.02455 0.02702 0.02796 0.03039 0.03177 Eigenvalues --- 0.03618 0.06254 0.07831 0.07915 0.08536 Eigenvalues --- 0.09541 0.10293 0.10799 0.10943 0.11158 Eigenvalues --- 0.11258 0.13773 0.14836 0.15009 0.16491 Eigenvalues --- 0.19263 0.22208 0.24617 0.26265 0.26364 Eigenvalues --- 0.26802 0.27153 0.27492 0.27997 0.28066 Eigenvalues --- 0.29577 0.40553 0.41520 0.43148 0.45981 Eigenvalues --- 0.49330 0.58296 0.63844 0.66604 0.70548 Eigenvalues --- 0.82791 Eigenvectors required to have negative eigenvalues: R15 D28 D17 D20 D30 1 -0.64011 0.26827 -0.23072 -0.22690 0.20793 R20 A28 A23 D29 R14 1 0.19772 -0.18385 0.17234 -0.15975 -0.15621 RFO step: Lambda0=1.145249854D-07 Lambda=-1.01918223D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030530 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55791 0.00001 0.00000 -0.00001 -0.00001 2.55790 R2 2.73751 -0.00001 0.00000 0.00001 0.00001 2.73752 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75832 -0.00001 0.00000 0.00003 0.00003 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75957 -0.00004 0.00000 0.00004 0.00004 2.75962 R7 2.58602 0.00004 0.00000 -0.00002 -0.00002 2.58600 R8 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R9 2.59708 0.00001 0.00000 -0.00006 -0.00006 2.59703 R10 2.55875 0.00001 0.00000 -0.00001 -0.00001 2.55874 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R14 4.08162 -0.00001 0.00000 0.00001 0.00001 4.08163 R15 3.97258 -0.00003 0.00000 0.00127 0.00127 3.97385 R16 2.04707 0.00001 0.00000 0.00003 0.00003 2.04710 R17 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04602 R18 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R19 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 R20 2.74360 0.00005 0.00000 -0.00004 -0.00004 2.74356 A1 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A4 2.12375 -0.00001 0.00000 0.00002 0.00002 2.12377 A5 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11795 A6 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A7 2.06090 0.00001 0.00000 -0.00004 -0.00004 2.06086 A8 2.10320 0.00003 0.00000 -0.00005 -0.00005 2.10315 A9 2.11238 -0.00004 0.00000 0.00008 0.00008 2.11246 A10 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A11 2.12206 -0.00003 0.00000 0.00002 0.00002 2.12209 A12 2.10225 0.00002 0.00000 -0.00002 -0.00002 2.10223 A13 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A14 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A15 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A16 2.10862 0.00000 0.00000 -0.00001 -0.00001 2.10862 A17 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.16413 0.00000 0.00000 0.00004 0.00004 2.16417 A20 1.70423 -0.00006 0.00000 0.00006 0.00006 1.70429 A21 2.13306 -0.00001 0.00000 -0.00015 -0.00015 2.13291 A22 1.97849 0.00000 0.00000 0.00013 0.00013 1.97862 A23 1.74749 0.00006 0.00000 0.00039 0.00039 1.74788 A24 2.11783 0.00000 0.00000 0.00002 0.00002 2.11785 A25 2.14316 0.00000 0.00000 0.00001 0.00001 2.14317 A26 1.96294 0.00000 0.00000 0.00008 0.00008 1.96302 A27 2.27708 0.00000 0.00000 0.00006 0.00006 2.27714 A28 1.98689 -0.00003 0.00000 0.00025 0.00025 1.98714 A29 2.11830 -0.00004 0.00000 -0.00003 -0.00003 2.11827 D1 -0.02343 0.00000 0.00000 0.00009 0.00009 -0.02334 D2 3.12939 0.00000 0.00000 0.00007 0.00007 3.12945 D3 3.12586 0.00000 0.00000 0.00006 0.00006 3.12592 D4 -0.00451 0.00000 0.00000 0.00004 0.00004 -0.00447 D5 -0.00166 0.00000 0.00000 0.00005 0.00005 -0.00160 D6 -3.13802 0.00000 0.00000 -0.00001 -0.00001 -3.13802 D7 3.13254 0.00000 0.00000 0.00008 0.00008 3.13262 D8 -0.00382 0.00000 0.00000 0.00002 0.00002 -0.00380 D9 0.03444 0.00001 0.00000 -0.00020 -0.00020 0.03424 D10 3.05314 -0.00001 0.00000 -0.00026 -0.00026 3.05287 D11 -3.11791 0.00001 0.00000 -0.00018 -0.00018 -3.11809 D12 -0.09921 -0.00001 0.00000 -0.00024 -0.00024 -0.09946 D13 -0.02077 -0.00001 0.00000 0.00017 0.00017 -0.02061 D14 2.99591 -0.00001 0.00000 0.00036 0.00036 2.99627 D15 -3.03879 0.00000 0.00000 0.00024 0.00024 -3.03855 D16 -0.02211 -0.00001 0.00000 0.00044 0.00044 -0.02167 D17 2.89193 -0.00001 0.00000 0.00021 0.00021 2.89213 D18 -1.97889 -0.00004 0.00000 -0.00042 -0.00042 -1.97932 D19 -0.10947 -0.00001 0.00000 0.00004 0.00004 -0.10942 D20 -0.37622 -0.00002 0.00000 0.00013 0.00013 -0.37609 D21 1.03614 -0.00005 0.00000 -0.00050 -0.00050 1.03564 D22 2.90557 -0.00002 0.00000 -0.00003 -0.00003 2.90553 D23 -0.00287 0.00000 0.00000 -0.00003 -0.00003 -0.00290 D24 3.14015 0.00000 0.00000 0.00004 0.00004 3.14019 D25 -3.02104 0.00001 0.00000 -0.00023 -0.00023 -3.02126 D26 0.12198 0.00001 0.00000 -0.00015 -0.00015 0.12182 D27 -3.06038 0.00001 0.00000 -0.00004 -0.00004 -3.06041 D28 0.47172 0.00001 0.00000 -0.00039 -0.00039 0.47132 D29 -0.04724 0.00000 0.00000 0.00017 0.00017 -0.04708 D30 -2.79833 0.00000 0.00000 -0.00019 -0.00019 -2.79853 D31 0.01476 0.00000 0.00000 -0.00008 -0.00008 0.01468 D32 -3.13227 0.00000 0.00000 -0.00002 -0.00002 -3.13228 D33 -3.12831 0.00000 0.00000 -0.00015 -0.00015 -3.12846 D34 0.00785 0.00000 0.00000 -0.00009 -0.00009 0.00775 D35 -0.69765 0.00000 0.00000 0.00053 0.00053 -0.69712 D36 -2.87538 0.00001 0.00000 0.00055 0.00055 -2.87483 D37 2.34472 0.00000 0.00000 -0.00031 -0.00031 2.34441 D38 1.78172 0.00000 0.00000 -0.00034 -0.00034 1.78138 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001193 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy= 6.303353D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R14 R(7,17) 2.1599 -DE/DX = 0.0 ! ! R15 R(10,17) 2.1022 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0827 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0837 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4519 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.2215 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8864 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8907 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6819 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3503 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9648 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0809 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5045 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0305 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.573 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5853 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4499 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6003 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0393 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3604 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8152 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6625 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5216 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.9954 -DE/DX = 0.0 ! ! A20 A(3,10,17) 97.6452 -DE/DX = -0.0001 ! ! A21 A(3,10,19) 122.2151 -DE/DX = 0.0 ! ! A22 A(7,10,19) 113.3592 -DE/DX = 0.0 ! ! A23 A(17,10,19) 100.124 -DE/DX = 0.0001 ! ! A24 A(4,11,14) 121.3428 -DE/DX = 0.0 ! ! A25 A(4,11,18) 122.7941 -DE/DX = 0.0 ! ! A26 A(14,11,18) 112.4683 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.467 -DE/DX = 0.0 ! ! A28 A(7,17,15) 113.8403 -DE/DX = 0.0 ! ! A29 A(10,17,15) 121.3696 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3424 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3007 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.0986 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.2584 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0949 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7951 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4815 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2187 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9732 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.9318 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.6429 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.6844 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1903 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.653 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.11 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2667 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.6952 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -113.3821 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -6.2721 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -21.556 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 59.3667 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 166.4767 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1642 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9171 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.0926 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.9887 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -175.3468 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 27.0274 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -2.7067 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -160.3326 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8458 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.4656 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.239 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4496 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) -39.9722 -DE/DX = 0.0 ! ! D36 D(19,10,17,15) -164.7473 -DE/DX = 0.0 ! ! D37 D(16,15,17,7) 134.3425 -DE/DX = 0.0 ! ! D38 D(16,15,17,10) 102.0849 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259682 -0.070455 -0.006161 2 6 0 -2.129277 0.921634 -0.309081 3 6 0 -3.286022 0.691114 -1.168937 4 6 0 -3.512819 -0.662460 -1.667824 5 6 0 -2.547410 -1.692072 -1.292110 6 6 0 -1.476548 -1.410120 -0.512906 7 1 0 -4.953625 1.661652 -2.161793 8 1 0 -0.388661 0.100981 0.622548 9 1 0 -1.990051 1.933883 0.071548 10 6 0 -4.205899 1.682800 -1.376489 11 6 0 -4.663854 -0.998716 -2.339236 12 1 0 -2.725776 -2.699126 -1.667948 13 1 0 -0.752126 -2.177755 -0.240334 14 1 0 -4.861470 -2.019236 -2.642131 15 16 0 -6.082299 -0.654837 -0.528405 16 8 0 -5.811909 -1.728073 0.370598 17 8 0 -5.827696 0.768737 -0.400015 18 1 0 -5.245966 -0.279222 -2.903108 19 1 0 -4.169317 2.625175 -0.843523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353586 0.000000 3 C 2.457252 1.459641 0.000000 4 C 2.861506 2.503942 1.460304 0.000000 5 C 2.437529 2.823587 2.498058 1.460574 0.000000 6 C 1.448628 2.429954 2.849519 2.457485 1.354032 7 H 4.614342 3.457906 2.169932 2.778744 4.218256 8 H 1.087817 2.138025 3.457221 3.948292 3.397228 9 H 2.134677 1.090371 2.182388 3.476382 3.913791 10 C 3.692139 2.455828 1.368463 2.462819 3.761312 11 C 4.230046 3.772712 2.474580 1.374316 2.461006 12 H 3.438150 3.913085 3.472264 2.183448 1.089599 13 H 2.180175 3.392268 3.938698 3.457640 2.136625 14 H 4.870211 4.642921 3.463861 2.146852 2.698975 15 S 4.885885 4.261426 3.168759 2.810794 3.762252 16 O 4.859261 4.587450 3.821353 3.252155 3.663720 17 O 4.661128 3.702696 2.656572 3.002386 4.196628 18 H 4.932174 4.229041 2.791108 2.162544 3.445819 19 H 4.053834 2.710986 2.150975 3.452391 4.633620 6 7 8 9 10 6 C 0.000000 7 H 4.923888 0.000000 8 H 2.180867 5.570202 0.000000 9 H 3.433311 3.720846 2.495513 0.000000 10 C 4.214414 1.084548 4.590164 2.658916 0.000000 11 C 3.696438 2.681978 5.315899 4.643408 2.885677 12 H 2.134533 4.921745 4.306865 5.003190 4.634327 13 H 1.090113 6.007133 2.463597 4.305264 5.303139 14 H 4.045036 3.713240 5.929542 5.588939 3.966950 15 S 4.667295 3.050898 5.857771 4.879335 3.115232 16 O 4.435880 4.317394 5.728922 5.301504 4.155194 17 O 4.867510 2.159898 5.574464 4.038249 2.102199 18 H 4.604402 2.098095 6.014003 4.934308 2.694779 19 H 4.862501 1.811451 4.776430 2.462608 1.083264 11 12 13 14 15 11 C 0.000000 12 H 2.664239 0.000000 13 H 4.593162 2.491025 0.000000 14 H 1.082709 2.443864 4.762401 0.000000 15 S 2.325800 4.091934 5.550947 2.796398 0.000000 16 O 3.032028 3.823981 5.116332 3.172483 1.425887 17 O 2.870365 4.822410 5.871007 3.705869 1.451850 18 H 1.083733 3.705795 5.557823 1.800998 2.545536 19 H 3.951494 5.577783 5.925299 5.028381 3.810155 16 17 18 19 16 O 0.000000 17 O 2.613074 0.000000 18 H 3.624447 2.775266 0.000000 19 H 4.808635 2.528495 3.719756 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 -2.778257 0.149663 -0.767098 2 6 0 -1.935135 1.173954 -0.498457 3 6 0 -0.762324 0.998441 0.352578 4 6 0 -0.489728 -0.335412 0.880796 5 6 0 -1.428331 -1.401780 0.541441 6 6 0 -2.515912 -1.170394 -0.231237 7 1 0 0.886908 2.041369 1.301760 8 1 0 -3.661099 0.280133 -1.389122 9 1 0 -2.108711 2.172167 -0.901386 10 6 0 0.129981 2.021504 0.525286 11 6 0 0.678371 -0.621308 1.546043 12 1 0 -1.215842 -2.393765 0.938983 13 1 0 -3.220259 -1.965387 -0.476647 14 1 0 0.909668 -1.627947 1.870756 15 16 0 2.065237 -0.279705 -0.289510 16 8 0 1.816632 -1.381857 -1.159344 17 8 0 1.766992 1.132237 -0.448695 18 1 0 1.245232 0.128432 2.085520 19 1 0 0.059336 2.949232 -0.029503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575220 0.8108506 0.6890027 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56413 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14094 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98975 1 1 C 1S 0.01506 0.27685 -0.16414 0.36621 0.17685 2 1PX 0.00851 0.09257 -0.04632 0.03898 0.04935 3 1PY -0.00031 -0.00297 0.00638 -0.04774 0.13494 4 1PZ 0.00494 0.06168 -0.03274 0.03948 -0.00470 5 2 C 1S 0.02356 0.30719 -0.15157 0.14481 0.38242 6 1PX 0.01037 0.03225 0.00482 -0.13184 0.03099 7 1PY -0.00768 -0.09032 0.05333 -0.10970 0.01345 8 1PZ 0.00675 0.04648 -0.01385 -0.05440 0.01745 9 3 C 1S 0.06824 0.38382 -0.10977 -0.27896 0.29195 10 1PX 0.02355 -0.01059 0.04876 -0.16613 -0.03747 11 1PY -0.01772 -0.05937 0.03626 -0.04587 0.19158 12 1PZ 0.00482 -0.00586 0.01389 -0.08311 -0.08856 13 4 C 1S 0.09729 0.38041 -0.12689 -0.27185 -0.31008 14 1PX 0.03426 -0.03682 0.04717 -0.15043 -0.04020 15 1PY 0.00678 0.03575 0.01150 -0.08261 0.18562 16 1PZ -0.00918 -0.04393 0.02572 -0.06009 -0.06056 17 5 C 1S 0.03680 0.30290 -0.16244 0.15010 -0.36704 18 1PX 0.01454 -0.00718 0.01902 -0.15418 -0.04009 19 1PY 0.01571 0.10458 -0.04560 -0.00644 -0.01962 20 1PZ 0.00064 -0.03300 0.02466 -0.09603 -0.01964 21 6 C 1S 0.01746 0.28010 -0.16948 0.37494 -0.15785 22 1PX 0.00949 0.07615 -0.03877 0.01541 -0.08766 23 1PY 0.00541 0.07243 -0.03902 0.06646 0.07894 24 1PZ 0.00376 0.03007 -0.01486 -0.00703 -0.07870 25 7 H 1S 0.02622 0.08195 0.01765 -0.15049 0.09579 26 8 H 1S 0.00299 0.07870 -0.04978 0.13845 0.07091 27 9 H 1S 0.00665 0.09596 -0.04543 0.03478 0.17745 28 10 C 1S 0.04411 0.20575 -0.00360 -0.33860 0.31390 29 1PX 0.00053 -0.05322 0.03967 0.04414 -0.08905 30 1PY -0.02951 -0.08542 0.00443 0.08565 -0.03162 31 1PZ -0.00119 -0.00999 0.00106 -0.01452 -0.04011 32 11 C 1S 0.09889 0.18259 -0.02671 -0.30854 -0.30697 33 1PX 0.00115 -0.08343 0.03501 0.07192 0.09608 34 1PY 0.01574 0.03650 0.01515 -0.05438 0.02746 35 1PZ -0.04587 -0.04850 0.01272 0.04135 0.04127 36 12 H 1S 0.01327 0.09186 -0.05036 0.03758 -0.16768 37 13 H 1S 0.00366 0.08041 -0.05203 0.14334 -0.06406 38 14 H 1S 0.03502 0.05692 -0.01693 -0.10546 -0.14021 39 15 S 1S 0.62510 -0.05908 0.05838 0.03925 -0.00588 40 1PX -0.12202 -0.02338 -0.01396 0.03445 0.01737 41 1PY 0.01088 0.16732 0.42109 0.08151 -0.00054 42 1PZ -0.18342 0.09992 0.09847 -0.05420 -0.04743 43 1D 0 -0.02555 -0.00855 -0.03375 -0.01126 -0.00118 44 1D+1 0.01121 -0.00767 -0.00703 0.00484 0.00460 45 1D-1 0.04965 -0.02978 -0.05366 -0.00611 0.00756 46 1D+2 -0.08186 0.00794 -0.02463 -0.01972 -0.00525 47 1D-2 -0.00388 -0.01391 -0.03385 -0.00482 -0.00161 48 16 O 1S 0.47502 -0.28211 -0.47884 -0.02386 0.05902 49 1PX 0.02958 -0.02668 -0.03269 0.00837 0.00905 50 1PY 0.22474 -0.07532 -0.09049 0.00981 0.01409 51 1PZ 0.14914 -0.05990 -0.10119 -0.01355 -0.00149 52 17 O 1S 0.39516 0.16932 0.59361 0.15457 0.03068 53 1PX 0.02484 -0.01495 0.04287 0.05882 -0.02203 54 1PY -0.23577 -0.03173 -0.17853 -0.06516 0.01471 55 1PZ 0.00741 0.03346 0.04022 -0.03091 0.00265 56 18 H 1S 0.04547 0.07305 0.00801 -0.13941 -0.09549 57 19 H 1S 0.01080 0.06887 -0.00172 -0.11765 0.14622 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74642 -0.71335 1 1 C 1S -0.26354 0.30229 0.10908 0.16774 -0.18833 2 1PX -0.03389 -0.11960 -0.06554 -0.05358 0.07101 3 1PY -0.20569 -0.15388 -0.22696 0.06311 -0.09177 4 1PZ 0.03406 -0.03769 0.02127 -0.05285 0.07416 5 2 C 1S -0.30087 -0.17135 -0.28633 -0.07357 0.10644 6 1PX 0.13929 -0.14446 0.05278 -0.15102 0.18577 7 1PY 0.06888 -0.04310 -0.17300 -0.07637 0.08881 8 1PZ 0.07016 -0.08821 0.08593 -0.08112 0.10139 9 3 C 1S 0.10874 -0.20002 0.21736 -0.14596 0.16049 10 1PX 0.13710 0.17435 0.10153 0.08215 -0.11972 11 1PY 0.14114 0.14437 -0.25718 -0.06351 0.03452 12 1PZ 0.04178 0.06556 0.14590 0.06739 -0.08924 13 4 C 1S -0.13623 -0.18336 0.20351 0.16189 -0.13086 14 1PX -0.14824 0.22230 -0.01389 -0.04679 0.09441 15 1PY 0.01982 -0.00046 0.30602 -0.09984 0.13127 16 1PZ -0.08511 0.12751 -0.08083 0.02863 0.05401 17 5 C 1S 0.28023 -0.19862 -0.29887 0.04882 -0.12709 18 1PX -0.16270 -0.12116 -0.01988 0.15541 -0.18489 19 1PY -0.05306 -0.07503 0.18800 0.06591 -0.06192 20 1PZ -0.08804 -0.06444 -0.06078 0.09162 -0.09875 21 6 C 1S 0.30197 0.27562 0.10351 -0.14671 0.19186 22 1PX 0.08454 -0.16798 -0.14109 0.00148 -0.04895 23 1PY -0.14294 0.05072 0.14544 0.10899 -0.12680 24 1PZ 0.09580 -0.12553 -0.13066 -0.02709 0.00517 25 7 H 1S 0.15468 0.19280 -0.06940 0.12463 -0.16436 26 8 H 1S -0.12720 0.19356 0.05818 0.12449 -0.15391 27 9 H 1S -0.12570 -0.06552 -0.24985 -0.04263 0.05750 28 10 C 1S 0.36732 0.27437 -0.15001 0.12057 -0.20912 29 1PX -0.01720 0.09138 -0.02584 0.14440 -0.10424 30 1PY -0.00266 0.05761 -0.17516 0.07419 -0.11821 31 1PZ -0.00293 0.05005 0.04923 0.02345 -0.07173 32 11 C 1S -0.33196 0.31797 -0.16508 -0.09029 0.23978 33 1PX 0.02962 0.09548 -0.07801 -0.16674 0.10617 34 1PY 0.00324 0.02333 0.14305 -0.01667 0.00492 35 1PZ 0.01045 0.05888 -0.08022 -0.02334 0.13809 36 12 H 1S 0.11608 -0.07446 -0.25269 0.02444 -0.06671 37 13 H 1S 0.15057 0.18165 0.05577 -0.11078 0.16357 38 14 H 1S -0.14838 0.15596 -0.17929 -0.06044 0.15030 39 15 S 1S -0.04027 0.03296 -0.00675 -0.41636 -0.31010 40 1PX 0.01672 -0.03054 -0.00520 -0.01563 -0.02094 41 1PY 0.00274 -0.03439 0.01495 -0.00277 -0.00062 42 1PZ -0.05380 0.07899 -0.02591 -0.08780 -0.00340 43 1D 0 -0.00179 0.00711 -0.00204 -0.00190 0.00133 44 1D+1 0.00519 -0.00551 0.00103 0.00489 -0.00107 45 1D-1 0.00823 0.00405 0.00034 0.01274 -0.00116 46 1D+2 -0.00409 0.01052 0.00029 -0.00765 -0.00642 47 1D-2 -0.00227 0.00062 -0.00224 -0.00005 0.00124 48 16 O 1S 0.06575 -0.01844 -0.00149 0.40033 0.31359 49 1PX 0.00669 -0.00848 -0.00029 -0.03162 -0.03587 50 1PY 0.00565 -0.00716 0.00765 -0.14183 -0.15206 51 1PZ -0.01139 0.02218 -0.01041 -0.13652 -0.11191 52 17 O 1S 0.05735 -0.05196 -0.03177 0.41805 0.29719 53 1PX -0.03529 -0.04912 0.00435 -0.07438 -0.01834 54 1PY 0.03724 0.03400 -0.03262 0.25315 0.15716 55 1PZ 0.00902 0.05790 -0.01114 -0.02176 -0.04155 56 18 H 1S -0.13514 0.20960 -0.07437 -0.10496 0.18001 57 19 H 1S 0.16780 0.13578 -0.17392 0.08554 -0.13452 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56413 -0.54224 1 1 C 1S -0.03864 -0.03061 -0.19099 -0.01711 -0.01863 2 1PX 0.30358 0.01621 0.14037 -0.04002 -0.10137 3 1PY 0.00749 0.30609 -0.03169 0.03905 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-0.00281 0.00172 0.01157 0.01562 44 1D+1 -0.00336 -0.00291 0.00068 -0.01492 -0.01174 45 1D-1 0.01246 0.01549 0.00858 -0.01637 0.06065 46 1D+2 0.00076 0.00394 0.00911 -0.03263 -0.01036 47 1D-2 0.00189 -0.00698 0.00375 0.00079 0.02737 48 16 O 1S 0.00678 0.05632 -0.05067 0.08549 -0.25813 49 1PX 0.00316 -0.04407 -0.01654 0.29439 0.30353 50 1PY -0.02291 -0.05177 0.05082 0.00571 0.20697 51 1PZ 0.04024 0.00121 0.03798 -0.26849 0.35885 52 17 O 1S 0.01549 -0.02771 0.00335 -0.09500 0.27022 53 1PX -0.02261 -0.07664 -0.04018 0.45808 0.05693 54 1PY 0.06266 -0.00546 0.04557 -0.12535 0.48179 55 1PZ 0.09604 0.13703 0.01607 -0.15934 -0.00969 56 18 H 1S 0.18852 0.14151 -0.11894 0.11837 0.02547 57 19 H 1S 0.07238 -0.22063 0.18056 0.03605 -0.04280 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 1 1 C 1S -0.03617 -0.03058 0.01377 0.05910 0.02611 2 1PX -0.20447 -0.23927 0.18039 -0.03953 -0.03059 3 1PY -0.11154 -0.06661 -0.04211 0.00139 -0.28756 4 1PZ -0.09221 -0.14966 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44 1D+1 -0.01744 0.00049 -0.03379 -0.02086 0.01475 45 1D-1 0.01018 0.00269 0.02953 0.00885 0.02579 46 1D+2 -0.04062 0.00250 -0.05449 -0.01558 0.00858 47 1D-2 -0.00596 0.00168 0.00108 0.00288 0.00701 48 16 O 1S 0.20928 -0.04068 0.06777 0.02798 -0.06074 49 1PX -0.03633 0.03005 0.24957 0.14142 -0.10620 50 1PY -0.37231 0.03575 -0.27008 -0.14098 0.12748 51 1PZ 0.02253 0.05631 0.17370 0.10455 0.08071 52 17 O 1S -0.08586 0.05081 0.05642 0.05391 0.03586 53 1PX 0.12499 -0.02923 0.23405 0.11592 -0.12709 54 1PY -0.12774 0.06853 0.09114 0.10267 0.05876 55 1PZ 0.40038 -0.05071 0.28476 0.05792 0.02338 56 18 H 1S 0.07316 0.09724 -0.20762 0.17877 0.18934 57 19 H 1S 0.01215 -0.01749 -0.18814 0.29789 -0.17249 21 22 23 24 25 O O O O O Eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 1 1 C 1S 0.00547 0.02910 0.00096 0.01795 0.00650 2 1PX -0.19345 -0.25694 -0.16003 0.03874 0.02860 3 1PY 0.20741 -0.09997 0.07009 -0.25502 -0.03231 4 1PZ 0.22897 -0.15153 0.08852 0.17812 0.08658 5 2 C 1S -0.03332 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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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852577 Mulliken charges: 1 1 C -0.209121 2 C -0.079189 3 C -0.142116 4 C 0.191635 5 C -0.243064 6 C -0.058253 7 H 0.151095 8 H 0.153605 9 H 0.143508 10 C -0.101231 11 C -0.529728 12 H 0.161782 13 H 0.142539 14 H 0.173597 15 S 1.191541 16 O -0.621909 17 O -0.645431 18 H 0.173318 19 H 0.147423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055516 2 C 0.064319 3 C -0.142116 4 C 0.191635 5 C -0.081282 6 C 0.084286 10 C 0.197286 11 C -0.182812 15 S 1.191541 16 O -0.621909 17 O -0.645431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4320 Y= 1.3993 Z= 2.4962 Tot= 2.8940 N-N= 3.410710711966D+02 E-N=-6.107221789859D+02 KE=-3.438873543222D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166867 -0.910260 2 O -1.097431 -1.073293 3 O -1.081533 -0.901523 4 O -1.015894 -1.014794 5 O -0.989754 -1.004416 6 O -0.902932 -0.910539 7 O -0.846327 -0.860961 8 O -0.773029 -0.778209 9 O -0.746418 -0.663247 10 O -0.713349 -0.678537 11 O -0.633002 -0.623530 12 O -0.610599 -0.581172 13 O -0.591268 -0.608786 14 O -0.564126 -0.457097 15 O -0.542235 -0.411866 16 O -0.534581 -0.438507 17 O -0.527137 -0.524069 18 O -0.517150 -0.439536 19 O -0.510294 -0.510815 20 O -0.496212 -0.483928 21 O -0.478647 -0.444113 22 O -0.454128 -0.442641 23 O -0.439627 -0.332834 24 O -0.433483 -0.429671 25 O -0.424435 -0.287675 26 O -0.399848 -0.381497 27 O -0.378245 -0.372079 28 O -0.341863 -0.293136 29 O -0.310607 -0.335636 30 V -0.035450 -0.293162 31 V -0.008145 -0.172491 32 V 0.022670 -0.138756 33 V 0.031837 -0.272297 34 V 0.045138 -0.197293 35 V 0.093217 -0.224193 36 V 0.104186 -0.046772 37 V 0.140935 -0.216698 38 V 0.143120 -0.210917 39 V 0.158675 -0.229716 40 V 0.169295 -0.198200 41 V 0.181689 -0.213909 42 V 0.187309 -0.207649 43 V 0.193707 -0.211957 44 V 0.206818 -0.223396 45 V 0.208158 -0.236814 46 V 0.212824 -0.253403 47 V 0.214351 -0.248239 48 V 0.214698 -0.242284 49 V 0.223198 -0.221070 50 V 0.224987 -0.220821 51 V 0.226768 -0.233541 52 V 0.233138 -0.242234 53 V 0.284549 -0.064584 54 V 0.293985 -0.120919 55 V 0.300028 -0.096035 56 V 0.305179 -0.103161 57 V 0.335955 -0.038826 Total kinetic energy from orbitals=-3.438873543222D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C8H8O2S1|HA3915|23-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.2596824261 ,-0.0704550708,-0.0061614768|C,-2.1292766679,0.9216340156,-0.309081280 6|C,-3.2860221741,0.691113942,-1.1689368342|C,-3.5128190074,-0.6624596 828,-1.6678241639|C,-2.5474103475,-1.6920723713,-1.2921096789|C,-1.476 5476532,-1.4101197948,-0.5129061934|H,-4.9536252701,1.6616515092,-2.16 1793107|H,-0.3886606077,0.100980723,0.6225483293|H,-1.9900513017,1.933 8825264,0.0715478912|C,-4.2058989724,1.6827995518,-1.3764887348|C,-4.6 638544715,-0.998715893,-2.3392357107|H,-2.7257764065,-2.6991261378,-1. 6679482799|H,-0.752126316,-2.1777554489,-0.2403337446|H,-4.8614700353, -2.0192358136,-2.6421306792|S,-6.0822994857,-0.6548372045,-0.528405432 4|O,-5.8119090808,-1.7280733618,0.3705983722|O,-5.8276964949,0.7687365 489,-0.4000150438|H,-5.245966399,-0.2792220157,-2.9031083273|H,-4.1693 168423,2.6251747582,-0.8435229052||Version=EM64W-G09RevD.01|State=1-A| HF=-0.0054083|RMSD=9.804e-009|RMSF=2.031e-005|Dipole=0.1655675,0.53176 06,-0.9930973|PG=C01 [X(C8H8O2S1)]||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 10:38:36 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:\TSLAB\exercise\3\DA ENDO TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2596824261,-0.0704550708,-0.0061614768 C,0,-2.1292766679,0.9216340156,-0.3090812806 C,0,-3.2860221741,0.691113942,-1.1689368342 C,0,-3.5128190074,-0.6624596828,-1.6678241639 C,0,-2.5474103475,-1.6920723713,-1.2921096789 C,0,-1.4765476532,-1.4101197948,-0.5129061934 H,0,-4.9536252701,1.6616515092,-2.161793107 H,0,-0.3886606077,0.100980723,0.6225483293 H,0,-1.9900513017,1.9338825264,0.0715478912 C,0,-4.2058989724,1.6827995518,-1.3764887348 C,0,-4.6638544715,-0.998715893,-2.3392357107 H,0,-2.7257764065,-2.6991261378,-1.6679482799 H,0,-0.752126316,-2.1777554489,-0.2403337446 H,0,-4.8614700353,-2.0192358136,-2.6421306792 S,0,-6.0822994857,-0.6548372045,-0.5284054324 O,0,-5.8119090808,-1.7280733618,0.3705983722 O,0,-5.8276964949,0.7687365489,-0.4000150438 H,0,-5.245966399,-0.2792220157,-2.9031083273 H,0,-4.1693168423,2.6251747582,-0.8435229052 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4596 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(7,17) 2.1599 calculate D2E/DX2 analytically ! ! R15 R(10,17) 2.1022 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0837 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4519 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2215 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8864 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8907 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6819 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3503 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9648 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0809 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5045 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0305 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.573 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5853 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4499 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6003 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0393 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3604 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8152 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6625 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5216 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.9954 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 97.6452 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 122.2151 calculate D2E/DX2 analytically ! ! A22 A(7,10,19) 113.3592 calculate D2E/DX2 analytically ! ! A23 A(17,10,19) 100.124 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.3428 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 122.7941 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.4683 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.467 calculate D2E/DX2 analytically ! ! A28 A(7,17,15) 113.8403 calculate D2E/DX2 analytically ! ! A29 A(10,17,15) 121.3696 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3424 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3007 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.0986 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.2584 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0949 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7951 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4815 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2187 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9732 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.9318 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.6429 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.6844 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1903 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 171.653 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.11 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2667 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.6952 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) -113.3821 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -6.2721 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -21.556 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) 59.3667 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 166.4767 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1642 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.9171 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.0926 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 6.9887 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -175.3468 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 27.0274 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -2.7067 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -160.3326 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8458 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.4656 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.239 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4496 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) -39.9722 calculate D2E/DX2 analytically ! ! D36 D(19,10,17,15) -164.7473 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,7) 134.3425 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,10) 102.0849 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 -1.259682 -0.070455 -0.006161 2 6 0 -2.129277 0.921634 -0.309081 3 6 0 -3.286022 0.691114 -1.168937 4 6 0 -3.512819 -0.662460 -1.667824 5 6 0 -2.547410 -1.692072 -1.292110 6 6 0 -1.476548 -1.410120 -0.512906 7 1 0 -4.953625 1.661652 -2.161793 8 1 0 -0.388661 0.100981 0.622548 9 1 0 -1.990051 1.933883 0.071548 10 6 0 -4.205899 1.682800 -1.376489 11 6 0 -4.663854 -0.998716 -2.339236 12 1 0 -2.725776 -2.699126 -1.667948 13 1 0 -0.752126 -2.177755 -0.240334 14 1 0 -4.861470 -2.019236 -2.642131 15 16 0 -6.082299 -0.654837 -0.528405 16 8 0 -5.811909 -1.728073 0.370598 17 8 0 -5.827696 0.768737 -0.400015 18 1 0 -5.245966 -0.279222 -2.903108 19 1 0 -4.169317 2.625175 -0.843523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353586 0.000000 3 C 2.457252 1.459641 0.000000 4 C 2.861506 2.503942 1.460304 0.000000 5 C 2.437529 2.823587 2.498058 1.460574 0.000000 6 C 1.448628 2.429954 2.849519 2.457485 1.354032 7 H 4.614342 3.457906 2.169932 2.778744 4.218256 8 H 1.087817 2.138025 3.457221 3.948292 3.397228 9 H 2.134677 1.090371 2.182388 3.476382 3.913791 10 C 3.692139 2.455828 1.368463 2.462819 3.761312 11 C 4.230046 3.772712 2.474580 1.374316 2.461006 12 H 3.438150 3.913085 3.472264 2.183448 1.089599 13 H 2.180175 3.392268 3.938698 3.457640 2.136625 14 H 4.870211 4.642921 3.463861 2.146852 2.698975 15 S 4.885885 4.261426 3.168759 2.810794 3.762252 16 O 4.859261 4.587450 3.821353 3.252155 3.663720 17 O 4.661128 3.702696 2.656572 3.002386 4.196628 18 H 4.932174 4.229041 2.791108 2.162544 3.445819 19 H 4.053834 2.710986 2.150975 3.452391 4.633620 6 7 8 9 10 6 C 0.000000 7 H 4.923888 0.000000 8 H 2.180867 5.570202 0.000000 9 H 3.433311 3.720846 2.495513 0.000000 10 C 4.214414 1.084548 4.590164 2.658916 0.000000 11 C 3.696438 2.681978 5.315899 4.643408 2.885677 12 H 2.134533 4.921745 4.306865 5.003190 4.634327 13 H 1.090113 6.007133 2.463597 4.305264 5.303139 14 H 4.045036 3.713240 5.929542 5.588939 3.966950 15 S 4.667295 3.050898 5.857771 4.879335 3.115232 16 O 4.435880 4.317394 5.728922 5.301504 4.155194 17 O 4.867510 2.159898 5.574464 4.038249 2.102199 18 H 4.604402 2.098095 6.014003 4.934308 2.694779 19 H 4.862501 1.811451 4.776430 2.462608 1.083264 11 12 13 14 15 11 C 0.000000 12 H 2.664239 0.000000 13 H 4.593162 2.491025 0.000000 14 H 1.082709 2.443864 4.762401 0.000000 15 S 2.325800 4.091934 5.550947 2.796398 0.000000 16 O 3.032028 3.823981 5.116332 3.172483 1.425887 17 O 2.870365 4.822410 5.871007 3.705869 1.451850 18 H 1.083733 3.705795 5.557823 1.800998 2.545536 19 H 3.951494 5.577783 5.925299 5.028381 3.810155 16 17 18 19 16 O 0.000000 17 O 2.613074 0.000000 18 H 3.624447 2.775266 0.000000 19 H 4.808635 2.528495 3.719756 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 -2.778257 0.149663 -0.767098 2 6 0 -1.935135 1.173954 -0.498457 3 6 0 -0.762324 0.998441 0.352578 4 6 0 -0.489728 -0.335412 0.880796 5 6 0 -1.428331 -1.401780 0.541441 6 6 0 -2.515912 -1.170394 -0.231237 7 1 0 0.886908 2.041369 1.301760 8 1 0 -3.661099 0.280133 -1.389122 9 1 0 -2.108711 2.172167 -0.901386 10 6 0 0.129981 2.021504 0.525286 11 6 0 0.678371 -0.621308 1.546043 12 1 0 -1.215842 -2.393765 0.938983 13 1 0 -3.220259 -1.965387 -0.476647 14 1 0 0.909668 -1.627947 1.870756 15 16 0 2.065237 -0.279705 -0.289510 16 8 0 1.816632 -1.381857 -1.159344 17 8 0 1.766992 1.132237 -0.448695 18 1 0 1.245232 0.128432 2.085520 19 1 0 0.059336 2.949232 -0.029503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575220 0.8108506 0.6890027 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.250144728436 0.282821799597 -1.449605118039 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 -3.656874630486 2.218451482995 -0.941947359011 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 -1.440582711043 1.886780871656 0.666275699564 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 -0.925451656599 -0.633836314685 1.664463120808 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 -2.699153620336 -2.648979713670 1.023174659216 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 -4.754384075946 -2.211723931892 -0.436973776681 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 1.676012835116 3.857627509549 2.459969129719 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 -6.918473660076 0.529375302335 -2.625059335380 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 -3.984886945572 4.104800312221 -1.703372532231 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 0.245627964392 3.820088530690 0.992646240265 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 1.281934564770 -1.174101635111 2.921597960017 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 -2.297608524889 -4.523560582707 1.774420660036 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 -6.085408071063 -3.714043754117 -0.900733131888 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.719022613038 -3.076373264749 3.535215658557 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.902731553236 -0.528566000011 -0.547094748124 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 3.432936698498 -2.611331935618 -2.190842299233 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 3.339130197325 2.139616960532 -0.847910525125 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 2.353147238065 0.242702181281 3.941062374220 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 0.112127859117 5.573241559583 -0.055752815016 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 341.0710711966 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:\TSLAB\exercise\3\DA ENDO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825754314E-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=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.76D-05 Max=3.27D-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=6.33D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56413 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14094 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98975 1 1 C 1S 0.01506 0.27685 -0.16414 0.36621 0.17685 2 1PX 0.00851 0.09257 -0.04632 0.03898 0.04935 3 1PY -0.00031 -0.00297 0.00638 -0.04774 0.13494 4 1PZ 0.00494 0.06168 -0.03274 0.03948 -0.00470 5 2 C 1S 0.02356 0.30719 -0.15157 0.14481 0.38242 6 1PX 0.01037 0.03225 0.00482 -0.13184 0.03099 7 1PY -0.00768 -0.09032 0.05333 -0.10970 0.01345 8 1PZ 0.00675 0.04648 -0.01385 -0.05440 0.01745 9 3 C 1S 0.06824 0.38382 -0.10977 -0.27896 0.29195 10 1PX 0.02355 -0.01059 0.04876 -0.16613 -0.03747 11 1PY -0.01772 -0.05937 0.03626 -0.04587 0.19158 12 1PZ 0.00482 -0.00586 0.01389 -0.08311 -0.08856 13 4 C 1S 0.09729 0.38041 -0.12689 -0.27185 -0.31008 14 1PX 0.03426 -0.03682 0.04717 -0.15043 -0.04020 15 1PY 0.00678 0.03575 0.01150 -0.08261 0.18562 16 1PZ -0.00918 -0.04393 0.02572 -0.06009 -0.06056 17 5 C 1S 0.03680 0.30290 -0.16244 0.15010 -0.36704 18 1PX 0.01454 -0.00718 0.01902 -0.15418 -0.04009 19 1PY 0.01571 0.10458 -0.04560 -0.00644 -0.01962 20 1PZ 0.00064 -0.03300 0.02466 -0.09603 -0.01964 21 6 C 1S 0.01746 0.28010 -0.16948 0.37494 -0.15785 22 1PX 0.00949 0.07615 -0.03877 0.01541 -0.08766 23 1PY 0.00541 0.07243 -0.03902 0.06646 0.07894 24 1PZ 0.00376 0.03007 -0.01486 -0.00703 -0.07870 25 7 H 1S 0.02622 0.08195 0.01765 -0.15049 0.09579 26 8 H 1S 0.00299 0.07870 -0.04978 0.13845 0.07091 27 9 H 1S 0.00665 0.09596 -0.04543 0.03478 0.17745 28 10 C 1S 0.04411 0.20575 -0.00360 -0.33860 0.31390 29 1PX 0.00053 -0.05322 0.03967 0.04414 -0.08905 30 1PY -0.02951 -0.08542 0.00443 0.08565 -0.03162 31 1PZ -0.00119 -0.00999 0.00106 -0.01452 -0.04011 32 11 C 1S 0.09889 0.18259 -0.02671 -0.30854 -0.30697 33 1PX 0.00115 -0.08343 0.03501 0.07192 0.09608 34 1PY 0.01574 0.03650 0.01515 -0.05438 0.02746 35 1PZ -0.04587 -0.04850 0.01272 0.04135 0.04127 36 12 H 1S 0.01327 0.09186 -0.05036 0.03758 -0.16768 37 13 H 1S 0.00366 0.08041 -0.05203 0.14334 -0.06406 38 14 H 1S 0.03502 0.05692 -0.01693 -0.10546 -0.14021 39 15 S 1S 0.62510 -0.05908 0.05838 0.03925 -0.00588 40 1PX -0.12202 -0.02338 -0.01396 0.03445 0.01737 41 1PY 0.01088 0.16732 0.42109 0.08151 -0.00054 42 1PZ -0.18342 0.09992 0.09847 -0.05420 -0.04743 43 1D 0 -0.02555 -0.00855 -0.03375 -0.01126 -0.00118 44 1D+1 0.01121 -0.00767 -0.00703 0.00484 0.00460 45 1D-1 0.04965 -0.02978 -0.05366 -0.00611 0.00756 46 1D+2 -0.08186 0.00794 -0.02463 -0.01972 -0.00525 47 1D-2 -0.00388 -0.01391 -0.03385 -0.00482 -0.00161 48 16 O 1S 0.47502 -0.28211 -0.47884 -0.02386 0.05902 49 1PX 0.02958 -0.02668 -0.03269 0.00837 0.00905 50 1PY 0.22474 -0.07532 -0.09049 0.00981 0.01409 51 1PZ 0.14914 -0.05990 -0.10119 -0.01355 -0.00149 52 17 O 1S 0.39516 0.16932 0.59361 0.15457 0.03068 53 1PX 0.02484 -0.01495 0.04287 0.05882 -0.02203 54 1PY -0.23577 -0.03173 -0.17853 -0.06516 0.01471 55 1PZ 0.00741 0.03346 0.04022 -0.03091 0.00265 56 18 H 1S 0.04547 0.07305 0.00801 -0.13941 -0.09549 57 19 H 1S 0.01080 0.06887 -0.00172 -0.11765 0.14622 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74642 -0.71335 1 1 C 1S -0.26354 0.30229 0.10908 0.16774 -0.18833 2 1PX -0.03389 -0.11960 -0.06554 -0.05358 0.07101 3 1PY -0.20569 -0.15388 -0.22696 0.06311 -0.09177 4 1PZ 0.03406 -0.03769 0.02127 -0.05285 0.07416 5 2 C 1S -0.30087 -0.17135 -0.28633 -0.07357 0.10644 6 1PX 0.13929 -0.14446 0.05278 -0.15102 0.18577 7 1PY 0.06888 -0.04310 -0.17300 -0.07637 0.08881 8 1PZ 0.07016 -0.08821 0.08593 -0.08112 0.10139 9 3 C 1S 0.10874 -0.20002 0.21736 -0.14596 0.16049 10 1PX 0.13710 0.17435 0.10153 0.08215 -0.11972 11 1PY 0.14114 0.14437 -0.25718 -0.06351 0.03452 12 1PZ 0.04178 0.06556 0.14590 0.06739 -0.08924 13 4 C 1S -0.13623 -0.18336 0.20351 0.16189 -0.13086 14 1PX -0.14824 0.22230 -0.01389 -0.04679 0.09441 15 1PY 0.01982 -0.00046 0.30602 -0.09984 0.13127 16 1PZ -0.08511 0.12751 -0.08083 0.02863 0.05401 17 5 C 1S 0.28023 -0.19862 -0.29887 0.04882 -0.12709 18 1PX -0.16270 -0.12116 -0.01988 0.15541 -0.18489 19 1PY -0.05306 -0.07503 0.18800 0.06591 -0.06192 20 1PZ -0.08804 -0.06444 -0.06078 0.09162 -0.09875 21 6 C 1S 0.30197 0.27562 0.10351 -0.14671 0.19186 22 1PX 0.08454 -0.16798 -0.14109 0.00148 -0.04895 23 1PY -0.14294 0.05072 0.14544 0.10899 -0.12680 24 1PZ 0.09580 -0.12553 -0.13066 -0.02709 0.00517 25 7 H 1S 0.15468 0.19280 -0.06940 0.12463 -0.16436 26 8 H 1S -0.12720 0.19356 0.05818 0.12449 -0.15391 27 9 H 1S -0.12570 -0.06552 -0.24985 -0.04263 0.05750 28 10 C 1S 0.36732 0.27437 -0.15001 0.12057 -0.20912 29 1PX -0.01720 0.09138 -0.02584 0.14440 -0.10424 30 1PY -0.00266 0.05761 -0.17516 0.07419 -0.11821 31 1PZ -0.00293 0.05005 0.04923 0.02345 -0.07173 32 11 C 1S -0.33196 0.31797 -0.16508 -0.09029 0.23978 33 1PX 0.02962 0.09548 -0.07801 -0.16674 0.10617 34 1PY 0.00324 0.02333 0.14305 -0.01667 0.00492 35 1PZ 0.01045 0.05888 -0.08022 -0.02334 0.13809 36 12 H 1S 0.11608 -0.07446 -0.25269 0.02444 -0.06671 37 13 H 1S 0.15057 0.18165 0.05577 -0.11078 0.16357 38 14 H 1S -0.14838 0.15596 -0.17929 -0.06044 0.15030 39 15 S 1S -0.04027 0.03296 -0.00675 -0.41636 -0.31010 40 1PX 0.01672 -0.03054 -0.00520 -0.01563 -0.02094 41 1PY 0.00274 -0.03439 0.01495 -0.00277 -0.00062 42 1PZ -0.05380 0.07899 -0.02591 -0.08780 -0.00340 43 1D 0 -0.00179 0.00711 -0.00204 -0.00190 0.00133 44 1D+1 0.00519 -0.00551 0.00103 0.00489 -0.00107 45 1D-1 0.00823 0.00405 0.00034 0.01274 -0.00116 46 1D+2 -0.00409 0.01052 0.00029 -0.00765 -0.00642 47 1D-2 -0.00227 0.00062 -0.00224 -0.00005 0.00124 48 16 O 1S 0.06575 -0.01844 -0.00149 0.40033 0.31359 49 1PX 0.00669 -0.00848 -0.00029 -0.03162 -0.03587 50 1PY 0.00565 -0.00716 0.00765 -0.14183 -0.15206 51 1PZ -0.01139 0.02218 -0.01041 -0.13652 -0.11191 52 17 O 1S 0.05735 -0.05196 -0.03177 0.41805 0.29719 53 1PX -0.03529 -0.04912 0.00435 -0.07438 -0.01834 54 1PY 0.03724 0.03400 -0.03262 0.25315 0.15716 55 1PZ 0.00902 0.05790 -0.01114 -0.02176 -0.04155 56 18 H 1S -0.13514 0.20960 -0.07437 -0.10496 0.18001 57 19 H 1S 0.16780 0.13578 -0.17392 0.08554 -0.13452 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56413 -0.54224 1 1 C 1S -0.03864 -0.03061 -0.19099 -0.01711 -0.01863 2 1PX 0.30358 0.01621 0.14037 -0.04002 -0.10137 3 1PY 0.00749 0.30609 -0.03169 0.03905 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44 1D+1 -0.01744 0.00049 -0.03379 -0.02086 0.01475 45 1D-1 0.01018 0.00269 0.02953 0.00885 0.02579 46 1D+2 -0.04062 0.00250 -0.05449 -0.01558 0.00858 47 1D-2 -0.00596 0.00168 0.00108 0.00288 0.00701 48 16 O 1S 0.20928 -0.04068 0.06777 0.02798 -0.06074 49 1PX -0.03633 0.03005 0.24957 0.14142 -0.10620 50 1PY -0.37231 0.03575 -0.27008 -0.14098 0.12748 51 1PZ 0.02253 0.05631 0.17370 0.10455 0.08071 52 17 O 1S -0.08586 0.05081 0.05642 0.05391 0.03586 53 1PX 0.12499 -0.02923 0.23405 0.11592 -0.12709 54 1PY -0.12774 0.06853 0.09114 0.10267 0.05876 55 1PZ 0.40038 -0.05071 0.28476 0.05792 0.02338 56 18 H 1S 0.07316 0.09724 -0.20762 0.17877 0.18934 57 19 H 1S 0.01215 -0.01749 -0.18814 0.29789 -0.17249 21 22 23 24 25 O O O O O Eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 1 1 C 1S 0.00547 0.02910 0.00096 0.01795 0.00650 2 1PX -0.19345 -0.25694 -0.16003 0.03874 0.02860 3 1PY 0.20741 -0.09997 0.07009 -0.25502 -0.03231 4 1PZ 0.22897 -0.15153 0.08852 0.17812 0.08658 5 2 C 1S -0.03332 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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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852577 Mulliken charges: 1 1 C -0.209121 2 C -0.079189 3 C -0.142116 4 C 0.191635 5 C -0.243064 6 C -0.058254 7 H 0.151095 8 H 0.153605 9 H 0.143508 10 C -0.101231 11 C -0.529728 12 H 0.161782 13 H 0.142539 14 H 0.173597 15 S 1.191541 16 O -0.621909 17 O -0.645431 18 H 0.173318 19 H 0.147423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055516 2 C 0.064319 3 C -0.142116 4 C 0.191635 5 C -0.081282 6 C 0.084286 10 C 0.197286 11 C -0.182812 15 S 1.191541 16 O -0.621909 17 O -0.645431 APT charges: 1 1 C -0.389052 2 C 0.002490 3 C -0.389735 4 C 0.421992 5 C -0.377382 6 C 0.092332 7 H 0.133596 8 H 0.194636 9 H 0.161246 10 C 0.036007 11 C -0.820375 12 H 0.181022 13 H 0.172852 14 H 0.226137 15 S 1.084135 16 O -0.584923 17 O -0.519014 18 H 0.186397 19 H 0.187630 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194416 2 C 0.163736 3 C -0.389735 4 C 0.421992 5 C -0.196360 6 C 0.265184 10 C 0.357233 11 C -0.407841 15 S 1.084135 16 O -0.584923 17 O -0.519014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4320 Y= 1.3993 Z= 2.4962 Tot= 2.8940 N-N= 3.410710711966D+02 E-N=-6.107221789698D+02 KE=-3.438873543132D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166867 -0.910260 2 O -1.097431 -1.073293 3 O -1.081533 -0.901523 4 O -1.015894 -1.014794 5 O -0.989754 -1.004416 6 O -0.902932 -0.910539 7 O -0.846327 -0.860961 8 O -0.773029 -0.778209 9 O -0.746418 -0.663247 10 O -0.713349 -0.678537 11 O -0.633002 -0.623530 12 O -0.610599 -0.581172 13 O -0.591268 -0.608786 14 O -0.564126 -0.457097 15 O -0.542235 -0.411866 16 O -0.534581 -0.438507 17 O -0.527137 -0.524069 18 O -0.517150 -0.439536 19 O -0.510294 -0.510815 20 O -0.496212 -0.483928 21 O -0.478647 -0.444113 22 O -0.454128 -0.442641 23 O -0.439627 -0.332834 24 O -0.433483 -0.429671 25 O -0.424435 -0.287675 26 O -0.399848 -0.381497 27 O -0.378245 -0.372079 28 O -0.341863 -0.293136 29 O -0.310607 -0.335636 30 V -0.035450 -0.293162 31 V -0.008145 -0.172491 32 V 0.022670 -0.138756 33 V 0.031837 -0.272297 34 V 0.045138 -0.197293 35 V 0.093217 -0.224193 36 V 0.104186 -0.046772 37 V 0.140935 -0.216698 38 V 0.143120 -0.210917 39 V 0.158675 -0.229716 40 V 0.169295 -0.198200 41 V 0.181689 -0.213909 42 V 0.187309 -0.207649 43 V 0.193707 -0.211957 44 V 0.206818 -0.223396 45 V 0.208158 -0.236814 46 V 0.212824 -0.253403 47 V 0.214351 -0.248239 48 V 0.214698 -0.242284 49 V 0.223198 -0.221070 50 V 0.224987 -0.220821 51 V 0.226768 -0.233541 52 V 0.233138 -0.242234 53 V 0.284549 -0.064584 54 V 0.293986 -0.120919 55 V 0.300028 -0.096035 56 V 0.305179 -0.103161 57 V 0.335955 -0.038826 Total kinetic energy from orbitals=-3.438873543132D+01 Exact polarizability: 132.278 0.511 127.138 18.877 -2.741 60.018 Approx polarizability: 99.501 5.264 124.257 19.008 1.588 50.936 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 --- -334.4602 -1.2772 -0.5209 -0.0136 0.7456 1.0897 Low frequencies --- 1.7323 63.4893 84.1742 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2461219 16.0718108 44.7020721 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 -- -334.4602 63.4892 84.1742 Red. masses -- 7.0728 7.4442 5.2903 Frc consts -- 0.4662 0.0177 0.0221 IR Inten -- 32.7647 1.6148 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 2 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 3 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 4 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 5 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 6 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 7 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 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 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 15 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 16 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 17 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 18 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 19 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 4 5 6 A A A Frequencies -- 115.2519 176.8529 224.0790 Red. masses -- 6.5544 8.9199 4.8697 Frc consts -- 0.0513 0.1644 0.1441 IR Inten -- 2.6437 1.3531 19.3005 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 2 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 3 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 5 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 6 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 7 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 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 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 17 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 18 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 7 8 9 A A A Frequencies -- 242.7555 295.1777 304.8136 Red. masses -- 3.9100 14.1790 9.0850 Frc consts -- 0.1358 0.7279 0.4973 IR Inten -- 0.1958 60.4672 70.7781 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 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 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 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 15 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 16 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 17 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 18 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 19 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 10 11 12 A A A Frequencies -- 348.8122 420.3218 434.7722 Red. masses -- 2.7529 2.6375 2.5785 Frc consts -- 0.1973 0.2745 0.2872 IR Inten -- 15.3608 2.7189 9.3384 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 -0.01 -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 -0.04 0.44 -0.24 0.01 -0.21 0.20 -0.11 0.07 0.03 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 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 0.11 0.07 0.12 15 16 0.03 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.01 16 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 18 1 0.12 -0.43 0.14 0.06 -0.33 0.07 0.09 0.11 -0.14 19 1 -0.29 0.05 -0.35 0.32 0.10 0.21 -0.21 0.04 0.08 13 14 15 A A A Frequencies -- 448.0993 490.1401 558.0361 Red. masses -- 2.8209 4.8944 6.7865 Frc consts -- 0.3337 0.6928 1.2451 IR Inten -- 6.1228 0.6737 1.6903 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 -0.08 0.11 0.02 -0.14 -0.40 0.09 -0.13 -0.12 -0.07 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 0.17 0.00 -0.23 -0.02 -0.21 -0.01 -0.11 -0.03 -0.13 15 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 16 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 17 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 0.01 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 -0.14 -0.03 -0.10 19 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 -0.07 -0.11 -0.10 16 17 18 A A A Frequencies -- 703.0355 711.1396 747.8714 Red. masses -- 1.1951 2.2528 1.1282 Frc consts -- 0.3480 0.6712 0.3718 IR Inten -- 23.6559 0.2073 5.8748 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 -0.04 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 0.46 -0.23 -0.45 0.09 -0.11 -0.08 -0.12 0.07 0.12 8 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 9 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 10 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 11 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 12 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 13 1 0.10 -0.04 -0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 14 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 17 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 18 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 -0.36 0.21 0.41 -0.18 0.17 0.29 0.15 -0.09 -0.18 19 20 21 A A A Frequencies -- 812.6009 821.9354 853.9536 Red. masses -- 1.2640 5.8108 2.9221 Frc consts -- 0.4917 2.3129 1.2555 IR Inten -- 41.4318 3.1874 32.9567 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 -0.16 0.05 0.15 -0.12 -0.29 -0.03 0.12 -0.15 -0.03 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 -0.15 -0.11 -0.10 0.05 -0.08 14 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 0.55 0.02 -0.03 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 -0.01 16 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 0.08 0.05 17 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.13 0.02 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 0.11 0.12 -0.17 19 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 0.52 0.13 -0.02 22 23 24 A A A Frequencies -- 893.9955 898.2176 948.7142 Red. masses -- 2.9247 1.9523 1.5131 Frc consts -- 1.3772 0.9280 0.8024 IR Inten -- 60.5870 42.5142 4.0208 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 -0.01 -0.10 -0.04 0.10 0.00 -0.10 0.22 0.48 -0.12 8 1 0.26 0.00 -0.33 -0.15 0.08 0.26 0.04 -0.12 -0.15 9 1 0.31 -0.11 -0.19 -0.23 0.10 0.41 -0.16 0.09 0.12 10 6 -0.05 -0.07 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 0.41 0.35 -0.06 -0.46 -0.10 -0.03 0.11 13 1 -0.02 0.02 0.17 0.26 -0.12 -0.30 0.03 -0.02 -0.17 14 1 -0.03 -0.02 -0.31 0.09 0.01 -0.10 -0.28 -0.07 -0.16 15 16 -0.04 0.04 -0.03 -0.02 0.03 -0.02 0.00 0.00 0.00 16 8 0.02 0.13 0.09 0.01 0.07 0.05 0.00 0.00 0.00 17 8 0.01 -0.21 0.02 0.01 -0.12 0.02 0.00 -0.01 0.00 18 1 0.20 -0.02 -0.25 -0.10 0.07 -0.03 0.34 -0.27 0.13 19 1 0.08 -0.16 -0.16 0.01 -0.13 -0.15 -0.32 -0.21 -0.22 25 26 27 A A A Frequencies -- 959.0000 962.0354 985.2740 Red. masses -- 1.5532 1.5213 1.6856 Frc consts -- 0.8416 0.8295 0.9641 IR Inten -- 3.9252 2.9262 2.9962 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 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 0.05 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 0.21 -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 0.39 0.10 0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 19 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1037.4633 1054.8127 1106.1959 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2105 6.1871 5.2050 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 -0.02 0.01 0.03 -0.50 0.29 0.47 -0.02 -0.05 0.00 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 -0.01 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 -0.39 0.06 0.52 0.08 0.00 -0.05 0.05 0.02 0.04 15 16 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 16 8 0.01 0.04 0.03 0.01 0.04 0.03 0.00 0.00 0.00 17 8 0.02 -0.07 0.00 0.02 -0.04 -0.01 0.00 0.00 0.00 18 1 -0.46 -0.05 0.56 0.05 0.01 -0.08 -0.05 0.03 0.00 19 1 -0.01 0.03 0.03 -0.43 0.23 0.41 0.05 0.02 0.02 31 32 33 A A A Frequencies -- 1167.2148 1185.6886 1194.5054 Red. masses -- 1.3589 13.4791 1.0618 Frc consts -- 1.0908 11.1649 0.8926 IR Inten -- 6.2801 185.5056 2.8486 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 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 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 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.02 0.01 -0.10 -0.44 -0.35 0.00 0.01 0.01 17 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 1 -0.16 -0.09 -0.07 -0.17 0.01 0.11 -0.03 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7790 1307.3378 1322.7299 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2627 1.1702 1.2248 IR Inten -- 1.4712 20.4085 25.6724 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 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 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 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 19 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 37 38 39 A A A Frequencies -- 1359.2700 1382.5668 1446.7176 Red. masses -- 1.8931 1.9373 6.5324 Frc consts -- 2.0607 2.1818 8.0554 IR Inten -- 5.7091 11.0164 22.7462 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 2 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 5 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.17 -0.18 -0.06 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 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 -0.43 -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 -0.14 -0.11 -0.10 0.24 0.15 0.15 0.23 0.12 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 19 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 40 41 42 A A A Frequencies -- 1575.0653 1650.0400 1661.7484 Red. masses -- 8.4098 9.6649 9.8381 Frc consts -- 12.2923 15.5038 16.0064 IR Inten -- 116.2706 76.2863 9.7938 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 -0.18 -0.04 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 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 8 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 10 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 11 6 -0.21 0.10 -0.20 -0.32 0.07 -0.20 0.08 -0.01 0.05 12 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 13 1 0.08 -0.02 0.05 -0.01 -0.11 0.02 0.18 0.03 0.11 14 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 19 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 43 44 45 A A A Frequencies -- 1735.5256 2708.0613 2717.0608 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0518 4.7360 4.7624 IR Inten -- 37.2326 39.7721 50.7888 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 -0.01 0.02 0.56 0.06 0.56 -0.01 0.00 -0.01 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 0.00 -0.02 0.00 0.00 -0.01 0.00 0.16 -0.53 0.20 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.44 -0.52 -0.42 19 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2762 2747.3635 2756.1498 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.7960 53.2556 80.7360 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 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 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 0.00 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 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 49 50 51 A A A Frequencies -- 2761.8168 2765.5263 2775.8886 Red. masses -- 1.0582 1.0732 1.0533 Frc consts -- 4.7555 4.8362 4.7822 IR Inten -- 212.2306 203.1778 125.1669 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 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 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 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 19 1 -0.04 0.61 -0.36 0.02 -0.25 0.15 0.01 -0.15 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.818872225.738302619.35280 X 0.99948 0.01444 0.02898 Y -0.01347 0.99935 -0.03333 Z -0.02944 0.03292 0.99902 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 0.03307 Rotational constants (GHZ): 1.65752 0.81085 0.68900 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.3 (Joules/Mol) 82.82989 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.35 121.11 165.82 254.45 322.40 (Kelvin) 349.27 424.69 438.56 501.86 604.75 625.54 644.71 705.20 802.89 1011.51 1023.17 1076.02 1169.15 1182.58 1228.65 1286.26 1292.33 1364.99 1379.79 1384.15 1417.59 1492.68 1517.64 1591.57 1679.36 1705.94 1718.62 1831.24 1880.97 1903.11 1955.68 1989.20 2081.50 2266.16 2374.04 2390.88 2497.03 3896.29 3909.24 3948.40 3952.84 3965.48 3973.63 3978.97 3993.88 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095970 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.772 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.178 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.719175D-44 -44.143166 -101.643395 Total V=0 0.372816D+17 16.571495 38.157277 Vib (Bot) 0.931455D-58 -58.030838 -133.620942 Vib (Bot) 1 0.325121D+01 0.512045 1.179026 Vib (Bot) 2 0.244501D+01 0.388281 0.894050 Vib (Bot) 3 0.177505D+01 0.249211 0.573829 Vib (Bot) 4 0.113692D+01 0.055729 0.128320 Vib (Bot) 5 0.881220D+00 -0.054916 -0.126448 Vib (Bot) 6 0.806711D+00 -0.093282 -0.214790 Vib (Bot) 7 0.646017D+00 -0.189756 -0.436930 Vib (Bot) 8 0.622211D+00 -0.206062 -0.474476 Vib (Bot) 9 0.529344D+00 -0.276262 -0.636117 Vib (Bot) 10 0.417647D+00 -0.379190 -0.873118 Vib (Bot) 11 0.399262D+00 -0.398742 -0.918136 Vib (Bot) 12 0.383289D+00 -0.416474 -0.958966 Vib (Bot) 13 0.338241D+00 -0.470773 -1.083995 Vib (Bot) 14 0.279049D+00 -0.554319 -1.276367 Vib (V=0) 0.482862D+03 2.683823 6.179730 Vib (V=0) 1 0.378943D+01 0.578574 1.332216 Vib (V=0) 2 0.299561D+01 0.476486 1.097149 Vib (V=0) 3 0.234413D+01 0.369981 0.851913 Vib (V=0) 4 0.174201D+01 0.241050 0.555038 Vib (V=0) 5 0.151319D+01 0.179893 0.414218 Vib (V=0) 6 0.144910D+01 0.161097 0.370940 Vib (V=0) 7 0.131691D+01 0.119555 0.275286 Vib (V=0) 8 0.129821D+01 0.113347 0.260990 Vib (V=0) 9 0.122815D+01 0.089252 0.205510 Vib (V=0) 10 0.115148D+01 0.061257 0.141050 Vib (V=0) 11 0.113985D+01 0.056848 0.130898 Vib (V=0) 12 0.113001D+01 0.053082 0.122225 Vib (V=0) 13 0.110366D+01 0.042836 0.098633 Vib (V=0) 14 0.107260D+01 0.030437 0.070084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901900D+06 5.955158 13.712259 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004476 -0.000013981 -0.000000739 2 6 -0.000012981 0.000004797 -0.000013993 3 6 0.000050872 -0.000039146 -0.000008498 4 6 0.000019451 0.000007765 0.000027115 5 6 -0.000009970 0.000001720 -0.000005031 6 6 0.000005493 0.000008909 0.000007181 7 1 0.000007266 -0.000001418 -0.000011096 8 1 -0.000000585 -0.000000233 0.000000119 9 1 0.000000203 -0.000000118 -0.000000469 10 6 -0.000085791 0.000007829 0.000028581 11 6 -0.000029017 0.000013466 0.000006314 12 1 0.000000805 0.000000563 -0.000001592 13 1 0.000000023 0.000000209 -0.000000175 14 1 -0.000001192 0.000002345 0.000006959 15 16 0.000007811 -0.000055873 -0.000020395 16 8 0.000000461 0.000001129 -0.000002199 17 8 0.000018033 0.000054974 -0.000014157 18 1 0.000004223 -0.000003238 -0.000000065 19 1 0.000020419 0.000010300 0.000002142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085791 RMS 0.000020307 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 0.000059254 RMS 0.000017389 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 --- -0.03933 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02889 0.03060 0.03300 Eigenvalues --- 0.03447 0.06442 0.07432 0.08136 0.08681 Eigenvalues --- 0.09755 0.10322 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13958 0.14789 0.14970 0.16478 Eigenvalues --- 0.19693 0.24027 0.26148 0.26251 0.26428 Eigenvalues --- 0.26929 0.27281 0.27437 0.28033 0.28420 Eigenvalues --- 0.31175 0.40349 0.41843 0.44148 0.46897 Eigenvalues --- 0.49349 0.60789 0.64170 0.67697 0.70871 Eigenvalues --- 0.89975 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D17 D30 1 -0.70866 0.30533 -0.29615 -0.25691 0.23910 R14 R20 A27 R9 D29 1 -0.17515 0.14878 -0.13249 0.12620 -0.11693 Angle between quadratic step and forces= 91.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044206 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55791 0.00001 0.00000 -0.00001 -0.00001 2.55789 R2 2.73751 -0.00001 0.00000 0.00002 0.00002 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75832 -0.00001 0.00000 0.00003 0.00003 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75957 -0.00004 0.00000 0.00006 0.00006 2.75963 R7 2.58602 0.00004 0.00000 -0.00004 -0.00004 2.58598 R8 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R9 2.59708 0.00001 0.00000 -0.00007 -0.00007 2.59701 R10 2.55875 0.00001 0.00000 -0.00002 -0.00002 2.55873 R11 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R14 4.08162 -0.00001 0.00000 -0.00009 -0.00009 4.08153 R15 3.97258 -0.00003 0.00000 0.00155 0.00155 3.97413 R16 2.04707 0.00001 0.00000 0.00003 0.00003 2.04710 R17 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R18 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R19 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 R20 2.74360 0.00005 0.00000 -0.00005 -0.00005 2.74355 A1 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A4 2.12375 -0.00001 0.00000 0.00002 0.00002 2.12377 A5 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11796 A6 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A7 2.06090 0.00001 0.00000 -0.00003 -0.00003 2.06087 A8 2.10320 0.00003 0.00000 -0.00002 -0.00002 2.10318 A9 2.11238 -0.00004 0.00000 0.00006 0.00006 2.11244 A10 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A11 2.12206 -0.00003 0.00000 0.00001 0.00001 2.12208 A12 2.10225 0.00002 0.00000 0.00000 0.00000 2.10224 A13 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A14 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A15 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A18 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.16413 0.00000 0.00000 0.00003 0.00003 2.16416 A20 1.70423 -0.00006 0.00000 0.00005 0.00005 1.70428 A21 2.13306 -0.00001 0.00000 -0.00013 -0.00013 2.13293 A22 1.97849 0.00000 0.00000 0.00010 0.00010 1.97860 A23 1.74749 0.00006 0.00000 0.00069 0.00069 1.74819 A24 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A25 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A26 1.96294 0.00000 0.00000 0.00006 0.00006 1.96300 A27 2.27708 0.00000 0.00000 0.00007 0.00007 2.27715 A28 1.98689 -0.00003 0.00000 0.00009 0.00009 1.98698 A29 2.11830 -0.00004 0.00000 -0.00013 -0.00013 2.11817 D1 -0.02343 0.00000 0.00000 0.00007 0.00007 -0.02336 D2 3.12939 0.00000 0.00000 0.00003 0.00003 3.12942 D3 3.12586 0.00000 0.00000 0.00006 0.00006 3.12592 D4 -0.00451 0.00000 0.00000 0.00002 0.00002 -0.00449 D5 -0.00166 0.00000 0.00000 0.00011 0.00011 -0.00155 D6 -3.13802 0.00000 0.00000 0.00007 0.00007 -3.13795 D7 3.13254 0.00000 0.00000 0.00012 0.00012 3.13267 D8 -0.00382 0.00000 0.00000 0.00008 0.00008 -0.00373 D9 0.03444 0.00001 0.00000 -0.00031 -0.00031 0.03413 D10 3.05314 -0.00001 0.00000 -0.00029 -0.00029 3.05284 D11 -3.11791 0.00001 0.00000 -0.00027 -0.00027 -3.11818 D12 -0.09921 -0.00001 0.00000 -0.00025 -0.00025 -0.09946 D13 -0.02077 -0.00001 0.00000 0.00036 0.00036 -0.02041 D14 2.99591 -0.00001 0.00000 0.00058 0.00058 2.99649 D15 -3.03879 0.00000 0.00000 0.00035 0.00035 -3.03844 D16 -0.02211 -0.00001 0.00000 0.00057 0.00057 -0.02154 D17 2.89193 -0.00001 0.00000 0.00031 0.00031 2.89224 D18 -1.97889 -0.00004 0.00000 -0.00054 -0.00054 -1.97943 D19 -0.10947 -0.00001 0.00000 0.00030 0.00030 -0.10917 D20 -0.37622 -0.00002 0.00000 0.00032 0.00032 -0.37590 D21 1.03614 -0.00005 0.00000 -0.00053 -0.00053 1.03562 D22 2.90557 -0.00002 0.00000 0.00031 0.00031 2.90588 D23 -0.00287 0.00000 0.00000 -0.00019 -0.00019 -0.00306 D24 3.14015 0.00000 0.00000 -0.00015 -0.00015 3.14000 D25 -3.02104 0.00001 0.00000 -0.00041 -0.00041 -3.02145 D26 0.12198 0.00001 0.00000 -0.00037 -0.00037 0.12161 D27 -3.06038 0.00001 0.00000 -0.00014 -0.00014 -3.06052 D28 0.47172 0.00001 0.00000 -0.00052 -0.00052 0.47120 D29 -0.04724 0.00000 0.00000 0.00009 0.00009 -0.04716 D30 -2.79833 0.00000 0.00000 -0.00029 -0.00029 -2.79862 D31 0.01476 0.00000 0.00000 -0.00004 -0.00004 0.01472 D32 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D33 -3.12831 0.00000 0.00000 -0.00009 -0.00009 -3.12840 D34 0.00785 0.00000 0.00000 -0.00005 -0.00005 0.00780 D35 -0.69765 0.00000 0.00000 0.00037 0.00037 -0.69728 D36 -2.87538 0.00001 0.00000 0.00029 0.00029 -2.87509 D37 2.34472 0.00000 0.00000 -0.00020 -0.00020 2.34452 D38 1.78172 0.00000 0.00000 -0.00017 -0.00017 1.78155 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001359 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy= 6.065957D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R14 R(7,17) 2.1599 -DE/DX = 0.0 ! ! R15 R(10,17) 2.1022 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0827 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0837 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4519 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.2215 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8864 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8907 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6819 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3503 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9648 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0809 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5045 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0305 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.573 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5853 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4499 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6003 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0393 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3604 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8152 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6625 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5216 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.9954 -DE/DX = 0.0 ! ! A20 A(3,10,17) 97.6452 -DE/DX = -0.0001 ! ! A21 A(3,10,19) 122.2151 -DE/DX = 0.0 ! ! A22 A(7,10,19) 113.3592 -DE/DX = 0.0 ! ! A23 A(17,10,19) 100.124 -DE/DX = 0.0001 ! ! A24 A(4,11,14) 121.3428 -DE/DX = 0.0 ! ! A25 A(4,11,18) 122.7941 -DE/DX = 0.0 ! ! A26 A(14,11,18) 112.4683 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.467 -DE/DX = 0.0 ! ! A28 A(7,17,15) 113.8403 -DE/DX = 0.0 ! ! A29 A(10,17,15) 121.3696 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3424 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3007 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.0986 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.2584 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0949 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7951 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4815 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2187 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9732 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.9318 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.6429 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.6844 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1903 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.653 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.11 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2667 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.6952 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) -113.3821 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -6.2721 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -21.556 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) 59.3667 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 166.4767 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1642 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9171 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.0926 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.9887 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -175.3468 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 27.0274 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -2.7067 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -160.3326 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8458 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.4656 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.239 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4496 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) -39.9722 -DE/DX = 0.0 ! ! D36 D(19,10,17,15) -164.7473 -DE/DX = 0.0 ! ! D37 D(16,15,17,7) 134.3425 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 10:38:40 2018.