Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6272. 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 14-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------- int endo TS ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54568 -0.41275 1.75077 C -0.16227 0.79394 1.21695 C 0.71428 -1.56421 0.05209 C -0.09468 -1.63145 1.16263 C 1.55726 -0.36507 -0.19383 H 0.92467 -2.44825 -0.55233 H -0.58129 1.72631 1.59897 C 1.05111 0.90932 0.38385 C 1.64781 2.09487 0.18564 C 2.70672 -0.46911 -0.87571 H 3.37143 0.3635 -1.05766 H 3.06552 -1.39673 -1.29843 H 2.54098 2.22345 -0.40671 H 1.29008 3.01926 0.61278 S -1.40916 0.365 -0.78842 O -0.67718 -0.82805 -1.18158 O -2.76228 0.52488 -0.37259 H -0.50857 -2.57441 1.50687 H -1.28786 -0.46093 2.55014 Add virtual bond connecting atoms O16 and C3 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3741 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4264 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0919 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0912 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3756 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.4863 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0914 calculate D2E/DX2 analytically ! ! R9 R(3,16) 2.0 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0858 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4879 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3405 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.342 calculate D2E/DX2 analytically ! ! R14 R(9,13) 1.0794 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4246 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.1268 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 120.8531 calculate D2E/DX2 analytically ! ! A3 A(4,1,19) 118.6271 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.4763 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.1433 calculate D2E/DX2 analytically ! ! A6 A(7,2,8) 116.5102 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 120.4351 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 121.3912 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 96.1327 calculate D2E/DX2 analytically ! ! A10 A(5,3,6) 116.9076 calculate D2E/DX2 analytically ! ! A11 A(5,3,16) 89.7464 calculate D2E/DX2 analytically ! ! A12 A(6,3,16) 95.2021 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.4939 calculate D2E/DX2 analytically ! ! A14 A(1,4,18) 119.3904 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 121.5041 calculate D2E/DX2 analytically ! ! A16 A(3,5,8) 115.7109 calculate D2E/DX2 analytically ! ! A17 A(3,5,10) 120.5229 calculate D2E/DX2 analytically ! ! A18 A(8,5,10) 123.7546 calculate D2E/DX2 analytically ! ! A19 A(2,8,5) 115.5772 calculate D2E/DX2 analytically ! ! A20 A(2,8,9) 121.1868 calculate D2E/DX2 analytically ! ! A21 A(5,8,9) 123.233 calculate D2E/DX2 analytically ! ! A22 A(8,9,13) 123.6567 calculate D2E/DX2 analytically ! ! A23 A(8,9,14) 123.4223 calculate D2E/DX2 analytically ! ! A24 A(13,9,14) 112.9173 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 123.5861 calculate D2E/DX2 analytically ! ! A26 A(5,10,12) 123.3854 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 113.0283 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 130.485 calculate D2E/DX2 analytically ! ! A29 A(3,16,15) 119.0465 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) 173.9023 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -22.2078 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,7) 1.1968 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,8) 165.0868 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.6114 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,18) -171.7836 calculate D2E/DX2 analytically ! ! D7 D(19,1,4,3) 172.255 calculate D2E/DX2 analytically ! ! D8 D(19,1,4,18) 1.0829 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,5) 19.0604 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,9) -160.3315 calculate D2E/DX2 analytically ! ! D11 D(7,2,8,5) -176.44 calculate D2E/DX2 analytically ! ! D12 D(7,2,8,9) 4.1681 calculate D2E/DX2 analytically ! ! D13 D(5,3,4,1) 25.5882 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,18) -163.4348 calculate D2E/DX2 analytically ! ! D15 D(6,3,4,1) -167.6616 calculate D2E/DX2 analytically ! ! D16 D(6,3,4,18) 3.3153 calculate D2E/DX2 analytically ! ! D17 D(16,3,4,1) -67.7347 calculate D2E/DX2 analytically ! ! D18 D(16,3,4,18) 103.2422 calculate D2E/DX2 analytically ! ! D19 D(4,3,5,8) -27.1274 calculate D2E/DX2 analytically ! ! D20 D(4,3,5,10) 151.6822 calculate D2E/DX2 analytically ! ! D21 D(6,3,5,8) 165.5466 calculate D2E/DX2 analytically ! ! D22 D(6,3,5,10) -15.6438 calculate D2E/DX2 analytically ! ! D23 D(16,3,5,8) 69.8401 calculate D2E/DX2 analytically ! ! D24 D(16,3,5,10) -111.3502 calculate D2E/DX2 analytically ! ! D25 D(4,3,16,15) 52.7481 calculate D2E/DX2 analytically ! ! D26 D(5,3,16,15) -67.8496 calculate D2E/DX2 analytically ! ! D27 D(6,3,16,15) 175.1481 calculate D2E/DX2 analytically ! ! D28 D(3,5,8,2) 4.7922 calculate D2E/DX2 analytically ! ! D29 D(3,5,8,9) -175.8298 calculate D2E/DX2 analytically ! ! D30 D(10,5,8,2) -173.9744 calculate D2E/DX2 analytically ! ! D31 D(10,5,8,9) 5.4036 calculate D2E/DX2 analytically ! ! D32 D(3,5,10,11) -178.1264 calculate D2E/DX2 analytically ! ! D33 D(3,5,10,12) 1.7084 calculate D2E/DX2 analytically ! ! D34 D(8,5,10,11) 0.5836 calculate D2E/DX2 analytically ! ! D35 D(8,5,10,12) -179.5816 calculate D2E/DX2 analytically ! ! D36 D(2,8,9,13) 179.3449 calculate D2E/DX2 analytically ! ! D37 D(2,8,9,14) 0.0998 calculate D2E/DX2 analytically ! ! D38 D(5,8,9,13) 0.0008 calculate D2E/DX2 analytically ! ! D39 D(5,8,9,14) -179.2443 calculate D2E/DX2 analytically ! ! D40 D(17,15,16,3) -108.1264 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545678 -0.412753 1.750770 2 6 0 -0.162268 0.793940 1.216954 3 6 0 0.714275 -1.564210 0.052086 4 6 0 -0.094682 -1.631449 1.162632 5 6 0 1.557263 -0.365073 -0.193833 6 1 0 0.924674 -2.448252 -0.552329 7 1 0 -0.581286 1.726306 1.598974 8 6 0 1.051106 0.909315 0.383851 9 6 0 1.647814 2.094865 0.185644 10 6 0 2.706715 -0.469108 -0.875707 11 1 0 3.371425 0.363497 -1.057660 12 1 0 3.065524 -1.396732 -1.298429 13 1 0 2.540982 2.223450 -0.406714 14 1 0 1.290077 3.019256 0.612775 15 16 0 -1.409159 0.365001 -0.788418 16 8 0 -0.677178 -0.828051 -1.181579 17 8 0 -2.762284 0.524882 -0.372585 18 1 0 -0.508572 -2.574414 1.506866 19 1 0 -1.287856 -0.460925 2.550139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374071 0.000000 3 C 2.408083 2.772385 0.000000 4 C 1.426367 2.426939 1.375589 0.000000 5 C 2.864632 2.508071 1.486282 2.484477 0.000000 6 H 3.407265 3.850145 1.091382 2.155770 2.206428 7 H 2.144734 1.091248 3.859901 3.420774 3.487322 8 C 2.483153 1.476363 2.518303 2.893927 1.487944 9 C 3.680920 2.456095 3.778646 4.228027 2.490682 10 C 4.180863 3.769030 2.455578 3.654270 1.340528 11 H 4.881961 4.224469 3.465261 4.574211 2.137334 12 H 4.827692 4.641642 2.716673 4.012333 2.135253 13 H 4.596931 3.462276 4.230097 4.926441 2.777314 14 H 4.055085 2.725137 4.653395 4.883539 3.489368 15 S 2.792486 2.400051 2.989527 3.085492 3.112266 16 O 2.964530 2.940909 2.000000 2.545599 2.486507 17 O 3.209539 3.059266 4.078126 3.758025 4.413894 18 H 2.175694 3.398497 2.152267 1.085811 3.470049 19 H 1.091851 2.149190 3.386153 2.172318 3.953893 6 7 8 9 10 6 H 0.000000 7 H 4.931831 0.000000 8 C 3.487933 2.192875 0.000000 9 C 4.659125 2.665000 1.341967 0.000000 10 C 2.682770 4.664208 2.495511 2.970134 0.000000 11 H 3.761367 4.953673 2.785633 2.741218 1.080823 12 H 2.499119 5.607810 3.493680 4.050139 1.080705 13 H 4.945549 3.744128 2.138147 1.079431 2.738118 14 H 5.602199 2.479175 2.135735 1.079312 4.048595 15 S 3.662910 2.870220 2.779100 3.645039 4.200449 16 O 2.363670 3.776958 2.907916 3.977226 3.416596 17 O 4.739778 3.176038 3.906652 4.714385 5.581317 18 H 2.512050 4.302321 3.978709 5.310160 4.521840 19 H 4.297681 2.487556 3.470029 4.554235 5.262422 11 12 13 14 15 11 H 0.000000 12 H 1.802762 0.000000 13 H 2.138409 3.765105 0.000000 14 H 3.765026 5.128924 1.799286 0.000000 15 S 4.788160 4.835970 4.382139 4.036618 0.000000 16 O 4.222124 3.787462 4.502069 4.678843 1.453872 17 O 6.173958 6.205895 5.568746 4.859472 1.424579 18 H 5.501135 4.693695 5.998422 5.943373 3.836606 19 H 5.950192 5.885501 5.532526 4.744552 3.441341 16 17 18 19 16 O 0.000000 17 O 2.613918 0.000000 18 H 3.210288 4.268160 0.000000 19 H 3.799135 3.418782 2.482446 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545678 -0.412753 1.750770 2 6 0 -0.162268 0.793940 1.216954 3 6 0 0.714275 -1.564210 0.052086 4 6 0 -0.094682 -1.631449 1.162632 5 6 0 1.557263 -0.365073 -0.193833 6 1 0 0.924674 -2.448252 -0.552329 7 1 0 -0.581286 1.726306 1.598974 8 6 0 1.051106 0.909315 0.383851 9 6 0 1.647814 2.094865 0.185644 10 6 0 2.706715 -0.469108 -0.875707 11 1 0 3.371425 0.363497 -1.057660 12 1 0 3.065524 -1.396732 -1.298429 13 1 0 2.540982 2.223450 -0.406714 14 1 0 1.290077 3.019256 0.612775 15 16 0 -1.409159 0.365001 -0.788418 16 8 0 -0.677178 -0.828051 -1.181579 17 8 0 -2.762284 0.524882 -0.372585 18 1 0 -0.508572 -2.574414 1.506866 19 1 0 -1.287856 -0.460925 2.550139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5272772 0.9361390 0.8596367 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.031181938097 -0.779990382527 3.308475735776 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 -0.306642028904 1.500328909945 2.299709690423 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 1.349784160204 -2.955928779459 0.098428189461 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 -0.178923023778 -3.082992066473 2.197055987432 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 2.942800626017 -0.689888262440 -0.366291371412 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 H6 Shell 6 S 6 bf 21 - 21 1.747380639618 -4.626526051622 -1.043750631147 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 H7 Shell 7 S 6 bf 22 - 22 -1.098471283931 3.262245309929 3.021622867708 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 C8 Shell 8 SP 6 bf 23 - 26 1.986302529063 1.718356049874 0.725373179938 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 C9 Shell 9 SP 6 bf 27 - 30 3.113917242728 3.958720860494 0.350816232317 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 C10 Shell 10 SP 6 bf 31 - 34 5.114950107830 -0.886485932661 -1.654846488548 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 H11 Shell 11 S 6 bf 35 - 35 6.371069974303 0.686909487279 -1.998687827604 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 H12 Shell 12 S 6 bf 36 - 36 5.793000842172 -2.639441250694 -2.453675298893 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 4.801760154726 4.201711285978 -0.768578160307 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.437892294767 5.705566693929 1.157976845182 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 -2.662924540936 0.689751685234 -1.489894184134 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 -1.279680928902 -1.564789864690 -2.232860800266 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 -5.219960212830 0.991883003196 -0.704083697118 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 -0.961061782751 -4.864937665053 2.847563973060 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 -2.433695100452 -0.871022262061 4.819064224894 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 347.0054516987 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) = 0.560692290975E-02 A.U. after 20 cycles NFock= 19 Conv=0.85D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=9.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=3.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.27D-05 Max=8.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.55D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.84D-06 Max=8.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.98D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.05D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.32D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=4.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17485 -1.10993 -1.07829 -1.01733 -0.99411 Alpha occ. eigenvalues -- -0.90300 -0.84708 -0.77307 -0.74603 -0.71983 Alpha occ. eigenvalues -- -0.63452 -0.61016 -0.60112 -0.58306 -0.54690 Alpha occ. eigenvalues -- -0.54324 -0.52805 -0.52364 -0.51336 -0.49291 Alpha occ. eigenvalues -- -0.47590 -0.45552 -0.44320 -0.43649 -0.42837 Alpha occ. eigenvalues -- -0.40420 -0.37721 -0.34932 -0.31586 Alpha virt. eigenvalues -- -0.03160 -0.01534 0.01486 0.02680 0.04641 Alpha virt. eigenvalues -- 0.08239 0.10008 0.13376 0.13575 0.14963 Alpha virt. eigenvalues -- 0.16390 0.17485 0.18791 0.19490 0.20419 Alpha virt. eigenvalues -- 0.20973 0.21133 0.21308 0.21736 0.22112 Alpha virt. eigenvalues -- 0.22265 0.22738 0.23436 0.27822 0.28813 Alpha virt. eigenvalues -- 0.29316 0.29946 0.33023 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17485 -1.10993 -1.07829 -1.01733 -0.99411 1 1 C 1S 0.10609 -0.25040 -0.20656 0.38489 -0.13888 2 1PX 0.00823 -0.06173 -0.04355 0.02446 -0.00306 3 1PY 0.01345 -0.00577 -0.01588 -0.03654 -0.13484 4 1PZ -0.04681 0.07956 0.04897 -0.05424 0.00308 5 2 C 1S 0.11581 -0.25351 -0.21640 0.14488 -0.35212 6 1PX -0.01333 -0.05282 -0.03429 -0.09521 -0.04930 7 1PY -0.03828 0.08132 0.05084 -0.14029 -0.03207 8 1PZ -0.03099 0.02928 0.00737 0.08306 0.01552 9 3 C 1S 0.07065 -0.28769 -0.18352 0.11268 0.37584 10 1PX -0.02386 0.01920 -0.02042 -0.12434 0.04700 11 1PY 0.03231 -0.08566 -0.04173 -0.04438 0.01359 12 1PZ 0.01396 -0.04208 -0.05193 0.11699 -0.00362 13 4 C 1S 0.08165 -0.25500 -0.18171 0.34955 0.17023 14 1PX -0.00221 -0.03410 -0.02673 -0.02316 0.07810 15 1PY 0.03957 -0.08760 -0.06062 0.08439 -0.04658 16 1PZ -0.01908 0.05326 0.01643 0.00761 -0.10114 17 5 C 1S 0.06142 -0.30681 -0.23515 -0.31603 0.29532 18 1PX -0.03086 0.05750 0.00764 -0.13402 0.06942 19 1PY 0.00404 -0.00420 -0.01144 -0.09565 -0.18732 20 1PZ 0.01223 -0.03250 -0.02845 0.06959 -0.07596 21 6 H 1S 0.01663 -0.08979 -0.05715 0.02319 0.17278 22 7 H 1S 0.03766 -0.07148 -0.07502 0.03728 -0.16395 23 8 C 1S 0.07793 -0.29425 -0.24191 -0.29701 -0.32580 24 1PX -0.03022 0.02332 0.00125 -0.13840 0.06152 25 1PY -0.02205 0.06217 0.02772 -0.06978 -0.17772 26 1PZ 0.00253 -0.00030 -0.01122 0.09088 -0.07274 27 9 C 1S 0.02162 -0.12764 -0.12961 -0.32135 -0.32970 28 1PX -0.01132 0.03306 0.02690 0.01999 0.08167 29 1PY -0.01503 0.07154 0.06217 0.10555 0.07153 30 1PZ 0.00245 -0.00852 -0.01093 0.00691 -0.04239 31 10 C 1S 0.01355 -0.13631 -0.13018 -0.34447 0.30720 32 1PX -0.01204 0.07096 0.05457 0.08664 -0.08975 33 1PY 0.00154 -0.00744 -0.00874 -0.04184 -0.04645 34 1PZ 0.00610 -0.04186 -0.03794 -0.05585 0.04273 35 11 H 1S 0.00412 -0.04683 -0.04828 -0.15089 0.09033 36 12 H 1S 0.00380 -0.04517 -0.04352 -0.11820 0.14031 37 13 H 1S 0.00564 -0.04493 -0.04731 -0.14337 -0.10120 38 14 H 1S 0.00772 -0.04073 -0.04410 -0.10789 -0.14599 39 15 S 1S 0.61791 0.07296 0.08728 -0.03555 -0.01812 40 1PX -0.12872 -0.29203 0.24567 0.00355 -0.04491 41 1PY -0.16875 0.11846 -0.22912 0.00912 -0.01626 42 1PZ 0.04393 0.04557 -0.14819 0.04019 -0.02165 43 1D 0 -0.04778 -0.00969 -0.01071 0.00665 -0.00580 44 1D+1 -0.04573 -0.02291 0.00040 0.00646 -0.00531 45 1D-1 0.02622 -0.00412 0.02337 -0.00588 -0.00370 46 1D+2 0.03567 0.04704 -0.05333 -0.00176 0.00638 47 1D-2 -0.05847 0.00924 -0.03745 0.00595 -0.00305 48 16 O 1S 0.40059 -0.29559 0.56315 -0.05607 0.02840 49 1PX -0.13083 -0.01787 -0.10486 0.01560 0.03532 50 1PY 0.17427 -0.06243 0.15885 -0.03096 -0.03002 51 1PZ 0.08515 -0.06025 0.02441 0.02334 0.02115 52 17 O 1S 0.46262 0.43291 -0.36348 -0.02590 0.06581 53 1PX 0.24814 0.14176 -0.09518 -0.00848 0.00692 54 1PY -0.05804 -0.00857 -0.01476 0.00153 -0.00630 55 1PZ -0.07324 -0.05276 0.01585 0.01353 -0.01192 56 18 H 1S 0.02130 -0.07092 -0.05303 0.12974 0.06781 57 19 H 1S 0.03137 -0.06933 -0.06483 0.14755 -0.05815 6 7 8 9 10 O O O O O Eigenvalues -- -0.90300 -0.84708 -0.77307 -0.74603 -0.71983 1 1 C 1S 0.28703 0.28091 -0.06486 -0.14341 0.20291 2 1PX -0.03574 -0.06162 -0.02292 0.02097 -0.10602 3 1PY 0.18824 -0.22145 0.22831 -0.03125 0.08964 4 1PZ 0.02817 0.06214 0.00804 -0.07443 0.08849 5 2 C 1S 0.27604 -0.23716 0.27703 0.03905 -0.13510 6 1PX -0.11158 -0.08931 -0.11245 -0.00130 -0.18696 7 1PY -0.10287 -0.06875 0.14510 0.07905 -0.15019 8 1PZ 0.10520 0.09284 0.10552 -0.10759 0.12887 9 3 C 1S -0.32693 -0.19077 0.26194 0.01070 0.13029 10 1PX 0.10639 -0.09851 0.01565 -0.02813 0.18674 11 1PY 0.08004 -0.09006 -0.17917 -0.07760 0.11963 12 1PZ -0.09613 0.09298 -0.09865 0.11035 -0.14548 13 4 C 1S -0.26879 0.30850 -0.10375 0.11206 -0.23564 14 1PX -0.09937 -0.13889 0.09652 0.03205 0.01171 15 1PY 0.11505 0.01469 -0.09835 -0.08498 0.14920 16 1PZ 0.15025 0.15896 -0.15619 -0.04320 0.01483 17 5 C 1S 0.12263 -0.15681 -0.22829 -0.09566 0.19025 18 1PX 0.18324 0.21465 0.07114 0.04943 -0.08799 19 1PY 0.01486 0.05397 -0.27546 -0.00468 -0.16621 20 1PZ -0.10496 -0.10261 -0.11456 -0.01557 -0.00367 21 6 H 1S -0.14104 -0.08128 0.24187 -0.00052 0.06931 22 7 H 1S 0.11803 -0.09988 0.24678 0.03697 -0.06809 23 8 C 1S -0.13775 -0.14293 -0.22214 -0.00851 -0.20280 24 1PX -0.08109 0.17983 -0.12571 -0.08570 0.14630 25 1PY -0.14941 0.19189 0.24880 0.04148 -0.01154 26 1PZ 0.03871 -0.07096 0.13100 0.02240 -0.11536 27 9 C 1S -0.32281 0.31926 0.18376 -0.03697 0.24050 28 1PX 0.02452 0.07445 -0.01503 -0.03445 0.13626 29 1PY 0.02472 0.05238 0.17911 0.00822 0.16849 30 1PZ -0.00927 -0.03615 0.04275 0.00976 -0.06941 31 10 C 1S 0.36580 0.26798 0.17135 0.10946 -0.22625 32 1PX -0.02245 0.08323 0.10525 0.07719 -0.19446 33 1PY -0.00040 0.04150 -0.12240 -0.01185 -0.04192 34 1PZ 0.01285 -0.03596 -0.09232 -0.04148 0.09429 35 11 H 1S 0.15401 0.18145 0.07934 0.07704 -0.19785 36 12 H 1S 0.16103 0.12722 0.18370 0.08277 -0.14970 37 13 H 1S -0.12738 0.20367 0.08501 -0.03258 0.20707 38 14 H 1S -0.14333 0.15125 0.18919 -0.00500 0.16036 39 15 S 1S 0.02838 -0.02489 -0.05816 0.48541 0.17676 40 1PX 0.02770 -0.03328 -0.00464 0.06511 0.00547 41 1PY 0.00371 -0.04273 0.01260 0.04675 0.00950 42 1PZ 0.01936 -0.04212 0.03837 0.00683 -0.00195 43 1D 0 0.00677 -0.00171 0.00290 0.00791 0.00260 44 1D+1 0.00239 -0.00535 0.00217 0.00827 -0.00128 45 1D-1 0.00388 0.00394 -0.00162 -0.00025 -0.00416 46 1D+2 -0.00551 -0.00843 -0.00014 -0.01044 0.00205 47 1D-2 0.00082 -0.00311 0.00296 0.00514 -0.00083 48 16 O 1S -0.03011 0.03763 0.10545 -0.47382 -0.16644 49 1PX -0.03209 -0.06737 0.05487 -0.15163 -0.00796 50 1PY 0.04035 0.00397 -0.08444 0.23952 0.08859 51 1PZ -0.02832 -0.03147 0.01134 0.07197 0.03379 52 17 O 1S -0.06125 -0.00030 0.04401 -0.47117 -0.18005 53 1PX 0.00381 -0.00995 -0.01674 0.23689 0.10631 54 1PY 0.00188 -0.01147 0.00841 -0.01628 -0.01365 55 1PZ 0.01037 -0.00960 0.02142 -0.06237 -0.02952 56 18 H 1S -0.12876 0.19022 -0.04757 0.07859 -0.18587 57 19 H 1S 0.14727 0.18178 -0.02252 -0.10599 0.17320 11 12 13 14 15 O O O O O Eigenvalues -- -0.63452 -0.61016 -0.60112 -0.58306 -0.54690 1 1 C 1S -0.03602 -0.00706 -0.17310 -0.06711 0.00482 2 1PX 0.22710 -0.10490 0.12339 -0.16389 0.12676 3 1PY 0.06260 0.28419 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1PZ 0.94045 27 9 C 1S 1.12134 28 1PX 1.11046 29 1PY 1.06329 30 1PZ 1.10130 31 10 C 1S 1.12357 32 1PX 1.03931 33 1PY 1.14807 34 1PZ 1.02331 35 11 H 1S 0.84061 36 12 H 1S 0.84164 37 13 H 1S 0.83834 38 14 H 1S 0.83940 39 15 S 1S 1.88335 40 1PX 0.79146 41 1PY 0.86465 42 1PZ 0.80181 43 1D 0 0.06101 44 1D+1 0.09419 45 1D-1 0.04276 46 1D+2 0.10814 47 1D-2 0.17332 48 16 O 1S 1.88528 49 1PX 1.56058 50 1PY 1.58018 51 1PZ 1.58845 52 17 O 1S 1.87444 53 1PX 1.46057 54 1PY 1.65898 55 1PZ 1.62130 56 18 H 1S 0.83105 57 19 H 1S 0.85312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.019543 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.318287 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.919681 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.328102 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.995075 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853460 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.831463 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.909127 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.396380 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.334260 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840610 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841642 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 0.838338 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839397 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.820680 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.614488 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.615293 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831049 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 H 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 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 0.853125 Mulliken charges: 1 1 C -0.019543 2 C -0.318287 3 C 0.080319 4 C -0.328102 5 C 0.004925 6 H 0.146540 7 H 0.168537 8 C 0.090873 9 C -0.396380 10 C -0.334260 11 H 0.159390 12 H 0.158358 13 H 0.161662 14 H 0.160603 15 S 1.179320 16 O -0.614488 17 O -0.615293 18 H 0.168951 19 H 0.146875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.127332 2 C -0.149750 3 C 0.226859 4 C -0.159151 5 C 0.004925 8 C 0.090873 9 C -0.074115 10 C -0.016512 15 S 1.179320 16 O -0.614488 17 O -0.615293 APT charges: 1 1 C -0.019543 2 C -0.318287 3 C 0.080319 4 C -0.328102 5 C 0.004925 6 H 0.146540 7 H 0.168537 8 C 0.090873 9 C -0.396380 10 C -0.334260 11 H 0.159390 12 H 0.158358 13 H 0.161662 14 H 0.160603 15 S 1.179320 16 O -0.614488 17 O -0.615293 18 H 0.168951 19 H 0.146875 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.127332 2 C -0.149750 3 C 0.226859 4 C -0.159151 5 C 0.004925 8 C 0.090873 9 C -0.074115 10 C -0.016512 15 S 1.179320 16 O -0.614488 17 O -0.615293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1497 Y= 0.4092 Z= 0.0036 Tot= 2.1883 N-N= 3.470054516987D+02 E-N=-6.222485496314D+02 KE=-3.449799839438D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174847 -0.920637 2 O -1.109934 -1.022659 3 O -1.078293 -0.941178 4 O -1.017333 -1.023994 5 O -0.994108 -1.004809 6 O -0.903005 -0.911240 7 O -0.847085 -0.861216 8 O -0.773070 -0.775166 9 O -0.746028 -0.632906 10 O -0.719827 -0.715933 11 O -0.634519 -0.628234 12 O -0.610162 -0.580435 13 O -0.601124 -0.608905 14 O -0.583058 -0.486169 15 O -0.546904 -0.392489 16 O -0.543240 -0.452281 17 O -0.528055 -0.522332 18 O -0.523640 -0.445957 19 O -0.513363 -0.526452 20 O -0.492908 -0.480391 21 O -0.475903 -0.393411 22 O -0.455515 -0.440315 23 O -0.443202 -0.364990 24 O -0.436491 -0.381853 25 O -0.428368 -0.358369 26 O -0.404195 -0.395795 27 O -0.377215 -0.364972 28 O -0.349319 -0.269675 29 O -0.315860 -0.346234 30 V -0.031599 -0.303185 31 V -0.015340 -0.149886 32 V 0.014863 -0.144029 33 V 0.026796 -0.276081 34 V 0.046413 -0.214168 35 V 0.082392 -0.214034 36 V 0.100077 -0.064582 37 V 0.133756 -0.220680 38 V 0.135747 -0.222884 39 V 0.149629 -0.240151 40 V 0.163904 -0.188683 41 V 0.174854 -0.211015 42 V 0.187910 -0.234935 43 V 0.194897 -0.213356 44 V 0.204192 -0.189176 45 V 0.209729 -0.236260 46 V 0.211331 -0.246146 47 V 0.213081 -0.230003 48 V 0.217357 -0.233261 49 V 0.221120 -0.237066 50 V 0.222653 -0.238521 51 V 0.227379 -0.245211 52 V 0.234358 -0.247022 53 V 0.278219 -0.066834 54 V 0.288134 -0.126331 55 V 0.293156 -0.102975 56 V 0.299462 -0.108640 57 V 0.330228 -0.043951 Total kinetic energy from orbitals=-3.449799839438D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.705 -13.417 97.544 -26.790 3.580 63.699 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 -0.000031509 0.000064369 -0.000005170 2 6 0.001515311 0.000450999 0.002414139 3 6 0.006080086 -0.003241125 0.005498981 4 6 0.000037049 -0.000073824 -0.000031032 5 6 0.000002147 -0.000010548 -0.000013848 6 1 0.000018750 -0.000010899 -0.000010241 7 1 -0.000004625 0.000019198 0.000016429 8 6 0.000012513 0.000026897 0.000011301 9 6 0.000001195 0.000011646 0.000002125 10 6 -0.000003777 0.000002631 0.000000625 11 1 -0.000000250 -0.000002797 0.000002746 12 1 0.000002815 -0.000003021 0.000000753 13 1 -0.000002963 0.000000885 -0.000008990 14 1 0.000003377 0.000000754 0.000004550 15 16 -0.001587897 -0.000491562 -0.002412164 16 8 -0.006116958 0.003233583 -0.005456995 17 8 0.000054260 -0.000004153 -0.000010156 18 1 0.000011987 0.000025840 -0.000001988 19 1 0.000008489 0.000001125 -0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.006116958 RMS 0.001738583 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011190691 RMS 0.001675736 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02897 0.00193 0.00820 0.01062 0.01163 Eigenvalues --- 0.01707 0.01835 0.01939 0.01972 0.02078 Eigenvalues --- 0.02389 0.02867 0.03954 0.04412 0.04528 Eigenvalues --- 0.04776 0.06840 0.07820 0.08526 0.08548 Eigenvalues --- 0.08657 0.10178 0.10497 0.10685 0.10799 Eigenvalues --- 0.10955 0.13848 0.14154 0.14840 0.15617 Eigenvalues --- 0.17898 0.19281 0.25991 0.26305 0.26849 Eigenvalues --- 0.26935 0.27231 0.27919 0.27944 0.28096 Eigenvalues --- 0.29480 0.36927 0.37843 0.39032 0.45764 Eigenvalues --- 0.49700 0.56831 0.60212 0.72398 0.75601 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R9 D2 D9 D13 D19 1 0.76967 0.21325 -0.20909 -0.19014 0.17879 D4 D10 R18 D14 D20 1 0.17531 -0.16875 -0.15322 -0.15291 0.14135 RFO step: Lambda0=2.914612958D-03 Lambda=-8.31667982D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04594085 RMS(Int)= 0.00122811 Iteration 2 RMS(Cart)= 0.00163803 RMS(Int)= 0.00052227 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00052227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59662 0.00003 0.00000 0.02821 0.02829 2.62491 R2 2.69544 0.00051 0.00000 -0.03109 -0.03104 2.66440 R3 2.06330 -0.00001 0.00000 0.00056 0.00056 2.06386 R4 2.06216 0.00002 0.00000 0.00052 0.00052 2.06268 R5 2.78992 0.00016 0.00000 0.00249 0.00258 2.79250 R6 2.59949 0.00038 0.00000 0.02797 0.02793 2.62742 R7 2.80867 0.00034 0.00000 0.00644 0.00630 2.81497 R8 2.06241 0.00002 0.00000 0.00031 0.00031 2.06273 R9 3.77945 0.01119 0.00000 -0.16193 -0.16193 3.61752 R10 2.05188 -0.00003 0.00000 -0.00110 -0.00110 2.05079 R11 2.81181 0.00046 0.00000 0.00004 -0.00001 2.81180 R12 2.53323 0.00000 0.00000 -0.00166 -0.00166 2.53157 R13 2.53595 0.00001 0.00000 -0.00126 -0.00126 2.53469 R14 2.03983 0.00000 0.00000 -0.00038 -0.00038 2.03945 R15 2.03960 0.00000 0.00000 -0.00014 -0.00014 2.03947 R16 2.04246 0.00000 0.00000 0.00080 0.00080 2.04326 R17 2.04224 0.00000 0.00000 0.00024 0.00024 2.04247 R18 2.74742 -0.00029 0.00000 0.03698 0.03698 2.78440 R19 2.69206 -0.00005 0.00000 0.01069 0.01069 2.70276 A1 2.09661 0.00020 0.00000 -0.00615 -0.00725 2.08936 A2 2.10929 -0.00004 0.00000 -0.00916 -0.00866 2.10063 A3 2.07043 -0.00009 0.00000 0.01356 0.01403 2.08446 A4 2.10271 0.00023 0.00000 -0.00962 -0.01088 2.09183 A5 2.11435 -0.00036 0.00000 -0.01701 -0.01956 2.09478 A6 2.03349 0.00020 0.00000 0.00071 -0.00082 2.03266 A7 2.10199 -0.00109 0.00000 -0.01896 -0.02090 2.08109 A8 2.11868 0.00048 0.00000 -0.00270 -0.00307 2.11561 A9 1.67783 0.00197 0.00000 0.03307 0.03345 1.71129 A10 2.04042 0.00039 0.00000 0.00655 0.00617 2.04659 A11 1.56637 0.00180 0.00000 0.02723 0.02768 1.59404 A12 1.66159 -0.00283 0.00000 0.00653 0.00635 1.66794 A13 2.06811 0.00061 0.00000 -0.00983 -0.01103 2.05708 A14 2.08376 -0.00010 0.00000 0.01570 0.01627 2.10002 A15 2.12065 -0.00040 0.00000 -0.00736 -0.00679 2.11386 A16 2.01954 0.00058 0.00000 -0.00880 -0.00997 2.00957 A17 2.10352 -0.00027 0.00000 0.00251 0.00309 2.10662 A18 2.15993 -0.00032 0.00000 0.00636 0.00694 2.16686 A19 2.01720 0.00014 0.00000 -0.00831 -0.00931 2.00789 A20 2.11511 -0.00008 0.00000 0.00623 0.00672 2.12182 A21 2.15082 -0.00007 0.00000 0.00215 0.00263 2.15346 A22 2.15822 0.00000 0.00000 0.00031 0.00031 2.15853 A23 2.15412 0.00000 0.00000 -0.00028 -0.00028 2.15384 A24 1.97078 0.00000 0.00000 -0.00004 -0.00004 1.97074 A25 2.15698 0.00000 0.00000 -0.00157 -0.00157 2.15541 A26 2.15348 0.00000 0.00000 0.00138 0.00138 2.15486 A27 1.97272 0.00000 0.00000 0.00019 0.00019 1.97290 A28 2.27739 0.00001 0.00000 -0.03722 -0.03722 2.24018 A29 2.07775 0.00791 0.00000 0.01089 0.01089 2.08864 D1 3.03517 0.00027 0.00000 0.00721 0.00680 3.04196 D2 -0.38760 0.00059 0.00000 -0.10188 -0.10158 -0.48918 D3 0.02089 -0.00035 0.00000 0.02239 0.02196 0.04285 D4 2.88131 -0.00003 0.00000 -0.08669 -0.08642 2.79489 D5 -0.01067 -0.00043 0.00000 0.00291 0.00294 -0.00773 D6 -2.99819 -0.00117 0.00000 0.01424 0.01439 -2.98380 D7 3.00642 0.00019 0.00000 -0.01354 -0.01371 2.99270 D8 0.01890 -0.00056 0.00000 -0.00222 -0.00226 0.01664 D9 0.33267 -0.00064 0.00000 0.09896 0.09855 0.43121 D10 -2.79831 -0.00014 0.00000 0.09297 0.09265 -2.70566 D11 -3.07946 -0.00033 0.00000 -0.00745 -0.00770 -3.08716 D12 0.07275 0.00018 0.00000 -0.01345 -0.01360 0.05915 D13 0.44660 0.00007 0.00000 0.09223 0.09187 0.53846 D14 -2.85248 0.00086 0.00000 0.08277 0.08244 -2.77003 D15 -2.92625 -0.00104 0.00000 0.01514 0.01525 -2.91099 D16 0.05786 -0.00025 0.00000 0.00568 0.00583 0.06369 D17 -1.18219 -0.00305 0.00000 0.04344 0.04360 -1.13860 D18 1.80192 -0.00226 0.00000 0.03398 0.03417 1.83609 D19 -0.47346 -0.00012 0.00000 -0.08795 -0.08758 -0.56105 D20 2.64735 -0.00065 0.00000 -0.08416 -0.08396 2.56339 D21 2.88933 0.00092 0.00000 -0.01320 -0.01296 2.87638 D22 -0.27304 0.00038 0.00000 -0.00942 -0.00933 -0.28237 D23 1.21894 0.00316 0.00000 -0.03470 -0.03477 1.18417 D24 -1.94343 0.00262 0.00000 -0.03092 -0.03115 -1.97458 D25 0.92063 -0.00058 0.00000 -0.03423 -0.03445 0.88618 D26 -1.18420 0.00019 0.00000 -0.02039 -0.02023 -1.20443 D27 3.05691 -0.00027 0.00000 -0.02996 -0.02988 3.02703 D28 0.08364 0.00055 0.00000 -0.00644 -0.00658 0.07706 D29 -3.06881 0.00003 0.00000 -0.00028 -0.00054 -3.06935 D30 -3.03643 0.00110 0.00000 -0.01030 -0.01029 -3.04672 D31 0.09431 0.00059 0.00000 -0.00414 -0.00425 0.09006 D32 -3.10889 0.00029 0.00000 -0.00172 -0.00164 -3.11053 D33 0.02982 0.00028 0.00000 -0.00268 -0.00260 0.02722 D34 0.01019 -0.00028 0.00000 0.00219 0.00211 0.01230 D35 -3.13429 -0.00029 0.00000 0.00123 0.00115 -3.13314 D36 3.13016 -0.00026 0.00000 0.00555 0.00551 3.13567 D37 0.00174 -0.00027 0.00000 0.00621 0.00617 0.00791 D38 0.00001 0.00028 0.00000 -0.00085 -0.00081 -0.00080 D39 -3.12840 0.00028 0.00000 -0.00020 -0.00016 -3.12856 D40 -1.88716 0.00001 0.00000 0.04012 0.04012 -1.84704 Item Value Threshold Converged? Maximum Force 0.011191 0.000450 NO RMS Force 0.001676 0.000300 NO Maximum Displacement 0.151453 0.001800 NO RMS Displacement 0.046261 0.001200 NO Predicted change in Energy= 1.165547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540839 -0.412056 1.733051 2 6 0 -0.203425 0.798590 1.141504 3 6 0 0.675576 -1.543038 0.002571 4 6 0 -0.091217 -1.619218 1.159877 5 6 0 1.553777 -0.359064 -0.211736 6 1 0 0.873060 -2.428446 -0.604495 7 1 0 -0.625828 1.728209 1.527265 8 6 0 1.045073 0.917032 0.359901 9 6 0 1.661159 2.097021 0.195109 10 6 0 2.719957 -0.480836 -0.859699 11 1 0 3.404448 0.341434 -1.016006 12 1 0 3.075321 -1.412248 -1.277290 13 1 0 2.575981 2.221543 -0.363755 14 1 0 1.298794 3.020883 0.619290 15 16 0 -1.419970 0.376214 -0.741213 16 8 0 -0.662306 -0.816756 -1.158102 17 8 0 -2.775720 0.454451 -0.292439 18 1 0 -0.465438 -2.570956 1.523022 19 1 0 -1.257512 -0.443214 2.556581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389043 0.000000 3 C 2.398614 2.748279 0.000000 4 C 1.409939 2.420480 1.390371 0.000000 5 C 2.858745 2.501836 1.489617 2.485018 0.000000 6 H 3.395447 3.823754 1.091547 2.167415 2.213589 7 H 2.151814 1.091525 3.836588 3.409699 3.483032 8 C 2.483371 1.477727 2.513197 2.892002 1.487941 9 C 3.675531 2.461353 3.776040 4.220430 2.491868 10 C 4.166518 3.766683 2.459934 3.643802 1.339649 11 H 4.867274 4.228545 3.469219 4.560515 2.136008 12 H 4.810317 4.635574 2.722852 4.001197 2.135345 13 H 4.587702 3.466366 4.232943 4.918012 2.779846 14 H 4.050899 2.732756 4.647378 4.873900 3.489937 15 S 2.741573 2.281009 2.937356 3.059653 3.108722 16 O 2.921866 2.847473 1.914308 2.518554 2.452777 17 O 3.138174 2.965017 3.998555 3.689970 4.406003 18 H 2.170403 3.401183 2.161087 1.085229 3.461081 19 H 1.092149 2.157688 3.386651 2.166567 3.946391 6 7 8 9 10 6 H 0.000000 7 H 4.906001 0.000000 8 C 3.485953 2.193777 0.000000 9 C 4.662651 2.672260 1.341303 0.000000 10 C 2.696172 4.666021 2.499339 2.979768 0.000000 11 H 3.774852 4.963315 2.791252 2.754622 1.081244 12 H 2.516996 5.605935 3.496834 4.059899 1.080830 13 H 4.957852 3.751122 2.137547 1.079228 2.751280 14 H 5.601258 2.489899 2.134912 1.079240 4.058220 15 S 3.625299 2.757633 2.753429 3.651195 4.229369 16 O 2.293768 3.699916 2.868013 3.964816 3.411977 17 O 4.660694 3.091248 3.903586 4.756220 5.603481 18 H 2.517580 4.302158 3.974990 5.298658 4.493628 19 H 4.298009 2.484671 3.460861 4.532988 5.243342 11 12 13 14 15 11 H 0.000000 12 H 1.803329 0.000000 13 H 2.155597 3.779990 0.000000 14 H 3.779870 5.138649 1.799036 0.000000 15 S 4.832363 4.867609 4.417616 4.029506 0.000000 16 O 4.230850 3.786644 4.510959 4.661815 1.473442 17 O 6.223407 6.220062 5.636346 4.900968 1.430236 18 H 5.468519 4.660614 5.981488 5.932783 3.837148 19 H 5.925615 5.866091 5.506809 4.720991 3.401955 16 17 18 19 16 O 0.000000 17 O 2.613782 0.000000 18 H 3.210047 4.217392 0.000000 19 H 3.780565 3.350772 2.494577 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575351 -0.361097 1.724620 2 6 0 -0.213117 0.830233 1.109023 3 6 0 0.663900 -1.549075 0.049415 4 6 0 -0.127035 -1.587283 1.192259 5 6 0 1.558824 -0.380030 -0.177316 6 1 0 0.864256 -2.451968 -0.530340 7 1 0 -0.633362 1.773821 1.461817 8 6 0 1.052207 0.915620 0.350509 9 6 0 1.684036 2.084621 0.167969 10 6 0 2.736577 -0.530445 -0.797744 11 1 0 3.432816 0.280507 -0.961138 12 1 0 3.090430 -1.475978 -1.183684 13 1 0 2.611306 2.185269 -0.374962 14 1 0 1.322969 3.022850 0.560547 15 16 0 -1.395550 0.371204 -0.786800 16 8 0 -0.642300 -0.839834 -1.156982 17 8 0 -2.759236 0.474820 -0.368231 18 1 0 -0.518667 -2.525393 1.572121 19 1 0 -1.308913 -0.363515 2.533739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5706629 0.9450145 0.8595019 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1479813382 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:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.011867 0.005966 0.003561 Ang= 1.58 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) = 0.634068809188E-02 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000441271 -0.004511865 0.000998072 2 6 -0.000907676 0.002703482 -0.002635868 3 6 -0.000336970 0.001214688 -0.004061700 4 6 -0.002740052 0.001215350 0.002997532 5 6 0.000832574 0.000162648 -0.000106061 6 1 0.000182202 -0.000230981 0.000000228 7 1 0.000197476 0.000292053 0.000535828 8 6 0.000845339 0.000227093 0.000003909 9 6 -0.000052055 -0.000171888 0.000003906 10 6 -0.000083721 0.000076111 0.000082830 11 1 -0.000020043 0.000005452 -0.000038556 12 1 0.000001535 0.000000186 0.000015662 13 1 -0.000012264 0.000005885 -0.000053362 14 1 -0.000004581 0.000008686 0.000011853 15 16 -0.000602880 0.002998599 0.001271529 16 8 0.003207502 -0.003992817 0.000192413 17 8 -0.000507327 0.000046554 0.000370253 18 1 0.000201801 -0.000031142 0.000242914 19 1 0.000240410 -0.000018094 0.000168619 ------------------------------------------------------------------- Cartesian Forces: Max 0.004511865 RMS 0.001405257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003519372 RMS 0.000838919 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04876 0.00195 0.00852 0.01074 0.01267 Eigenvalues --- 0.01712 0.01833 0.01939 0.01977 0.02071 Eigenvalues --- 0.02385 0.02865 0.04131 0.04413 0.04547 Eigenvalues --- 0.04783 0.06851 0.07799 0.08526 0.08548 Eigenvalues --- 0.08658 0.10160 0.10477 0.10684 0.10798 Eigenvalues --- 0.10928 0.13825 0.14147 0.14839 0.15604 Eigenvalues --- 0.17893 0.19268 0.25991 0.26298 0.26849 Eigenvalues --- 0.26934 0.27225 0.27903 0.27943 0.28095 Eigenvalues --- 0.29211 0.36906 0.37816 0.39030 0.45761 Eigenvalues --- 0.49699 0.56793 0.60175 0.72312 0.75600 Eigenvalues --- 0.77066 Eigenvectors required to have negative eigenvalues: R9 D2 D9 R18 D4 1 -0.76741 -0.20620 0.19987 0.18107 -0.17493 D13 D19 D10 D14 R2 1 0.17211 -0.16271 0.16122 0.14680 -0.13906 RFO step: Lambda0=4.310419975D-04 Lambda=-1.80806826D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01394284 RMS(Int)= 0.00009961 Iteration 2 RMS(Cart)= 0.00014222 RMS(Int)= 0.00003958 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62491 0.00352 0.00000 -0.00319 -0.00318 2.62173 R2 2.66440 -0.00180 0.00000 0.00520 0.00520 2.66960 R3 2.06386 -0.00003 0.00000 -0.00040 -0.00040 2.06346 R4 2.06268 0.00036 0.00000 0.00032 0.00032 2.06300 R5 2.79250 0.00094 0.00000 0.00012 0.00013 2.79263 R6 2.62742 0.00327 0.00000 -0.00447 -0.00448 2.62294 R7 2.81497 0.00052 0.00000 -0.00223 -0.00224 2.81273 R8 2.06273 0.00022 0.00000 0.00003 0.00003 2.06275 R9 3.61752 -0.00294 0.00000 0.06611 0.06611 3.68363 R10 2.05079 0.00004 0.00000 0.00044 0.00044 2.05122 R11 2.81180 0.00021 0.00000 0.00012 0.00011 2.81191 R12 2.53157 -0.00013 0.00000 0.00044 0.00044 2.53201 R13 2.53469 -0.00017 0.00000 0.00023 0.00023 2.53493 R14 2.03945 0.00002 0.00000 0.00016 0.00016 2.03960 R15 2.03947 0.00001 0.00000 0.00010 0.00010 2.03957 R16 2.04326 0.00000 0.00000 -0.00017 -0.00017 2.04308 R17 2.04247 -0.00001 0.00000 -0.00001 -0.00001 2.04247 R18 2.78440 0.00350 0.00000 -0.00515 -0.00515 2.77925 R19 2.70276 0.00060 0.00000 -0.00154 -0.00154 2.70122 A1 2.08936 -0.00020 0.00000 0.00227 0.00217 2.09153 A2 2.10063 0.00011 0.00000 0.00097 0.00101 2.10163 A3 2.08446 0.00008 0.00000 -0.00222 -0.00218 2.08228 A4 2.09183 -0.00002 0.00000 0.00138 0.00137 2.09320 A5 2.09478 -0.00017 0.00000 0.00445 0.00431 2.09910 A6 2.03266 0.00002 0.00000 0.00049 0.00047 2.03313 A7 2.08109 0.00025 0.00000 0.00734 0.00715 2.08825 A8 2.11561 -0.00022 0.00000 0.00011 0.00006 2.11567 A9 1.71129 -0.00043 0.00000 -0.01262 -0.01259 1.69870 A10 2.04659 -0.00001 0.00000 -0.00106 -0.00110 2.04549 A11 1.59404 -0.00038 0.00000 -0.00730 -0.00724 1.58680 A12 1.66794 0.00074 0.00000 -0.00114 -0.00116 1.66677 A13 2.05708 -0.00005 0.00000 0.00430 0.00417 2.06125 A14 2.10002 -0.00010 0.00000 -0.00349 -0.00346 2.09657 A15 2.11386 0.00016 0.00000 0.00084 0.00088 2.11474 A16 2.00957 -0.00020 0.00000 0.00334 0.00322 2.01279 A17 2.10662 0.00018 0.00000 -0.00100 -0.00094 2.10568 A18 2.16686 0.00003 0.00000 -0.00236 -0.00230 2.16457 A19 2.00789 0.00024 0.00000 0.00362 0.00352 2.01141 A20 2.12182 -0.00007 0.00000 -0.00238 -0.00233 2.11949 A21 2.15346 -0.00017 0.00000 -0.00124 -0.00119 2.15227 A22 2.15853 0.00000 0.00000 -0.00001 -0.00001 2.15852 A23 2.15384 0.00000 0.00000 0.00007 0.00007 2.15391 A24 1.97074 0.00001 0.00000 -0.00006 -0.00006 1.97069 A25 2.15541 0.00001 0.00000 0.00045 0.00045 2.15587 A26 2.15486 -0.00001 0.00000 -0.00042 -0.00042 2.15445 A27 1.97290 0.00000 0.00000 -0.00004 -0.00004 1.97287 A28 2.24018 0.00011 0.00000 0.00605 0.00605 2.24623 A29 2.08864 -0.00289 0.00000 -0.00959 -0.00959 2.07905 D1 3.04196 0.00023 0.00000 0.00603 0.00603 3.04799 D2 -0.48918 -0.00028 0.00000 0.02456 0.02458 -0.46460 D3 0.04285 0.00023 0.00000 -0.00209 -0.00210 0.04075 D4 2.79489 -0.00028 0.00000 0.01644 0.01644 2.81133 D5 -0.00773 0.00026 0.00000 0.00408 0.00407 -0.00367 D6 -2.98380 0.00019 0.00000 -0.00715 -0.00715 -2.99095 D7 2.99270 0.00026 0.00000 0.01238 0.01237 3.00507 D8 0.01664 0.00020 0.00000 0.00115 0.00116 0.01780 D9 0.43121 0.00030 0.00000 -0.02404 -0.02406 0.40716 D10 -2.70566 0.00017 0.00000 -0.02314 -0.02316 -2.72882 D11 -3.08716 -0.00020 0.00000 -0.00596 -0.00597 -3.09313 D12 0.05915 -0.00033 0.00000 -0.00507 -0.00507 0.05408 D13 0.53846 0.00003 0.00000 -0.03067 -0.03072 0.50775 D14 -2.77003 0.00007 0.00000 -0.01978 -0.01981 -2.78984 D15 -2.91099 0.00011 0.00000 -0.00685 -0.00685 -2.91785 D16 0.06369 0.00015 0.00000 0.00404 0.00405 0.06775 D17 -1.13860 0.00066 0.00000 -0.01636 -0.01635 -1.15495 D18 1.83609 0.00070 0.00000 -0.00547 -0.00544 1.83065 D19 -0.56105 -0.00005 0.00000 0.02922 0.02926 -0.53179 D20 2.56339 0.00006 0.00000 0.02827 0.02830 2.59169 D21 2.87638 -0.00010 0.00000 0.00620 0.00621 2.88259 D22 -0.28237 0.00002 0.00000 0.00525 0.00525 -0.27712 D23 1.18417 -0.00073 0.00000 0.01139 0.01139 1.19555 D24 -1.97458 -0.00061 0.00000 0.01044 0.01042 -1.96416 D25 0.88618 0.00042 0.00000 0.01557 0.01555 0.90173 D26 -1.20443 0.00028 0.00000 0.01076 0.01077 -1.19366 D27 3.02703 0.00028 0.00000 0.01281 0.01282 3.03985 D28 0.07706 -0.00015 0.00000 -0.00207 -0.00207 0.07499 D29 -3.06935 -0.00002 0.00000 -0.00298 -0.00299 -3.07234 D30 -3.04672 -0.00028 0.00000 -0.00109 -0.00109 -3.04780 D31 0.09006 -0.00014 0.00000 -0.00201 -0.00201 0.08805 D32 -3.11053 -0.00010 0.00000 -0.00036 -0.00036 -3.11089 D33 0.02722 -0.00008 0.00000 0.00045 0.00045 0.02767 D34 0.01230 0.00003 0.00000 -0.00135 -0.00135 0.01094 D35 -3.13314 0.00005 0.00000 -0.00054 -0.00055 -3.13368 D36 3.13567 0.00011 0.00000 -0.00034 -0.00034 3.13533 D37 0.00791 0.00008 0.00000 -0.00101 -0.00102 0.00689 D38 -0.00080 -0.00003 0.00000 0.00062 0.00062 -0.00018 D39 -3.12856 -0.00007 0.00000 -0.00006 -0.00005 -3.12862 D40 -1.84704 0.00040 0.00000 -0.00947 -0.00947 -1.85650 Item Value Threshold Converged? Maximum Force 0.003519 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.042773 0.001800 NO RMS Displacement 0.013963 0.001200 NO Predicted change in Energy= 1.267498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544886 -0.413838 1.736776 2 6 0 -0.195056 0.798090 1.159183 3 6 0 0.689076 -1.550386 0.017751 4 6 0 -0.094986 -1.622780 1.160797 5 6 0 1.555491 -0.361104 -0.206677 6 1 0 0.892264 -2.436767 -0.586029 7 1 0 -0.612367 1.728225 1.549694 8 6 0 1.046377 0.914442 0.365974 9 6 0 1.658034 2.095712 0.193043 10 6 0 2.716897 -0.476612 -0.864765 11 1 0 3.394355 0.349636 -1.029861 12 1 0 3.074435 -1.406812 -1.283195 13 1 0 2.567944 2.221171 -0.373736 14 1 0 1.296471 3.019904 0.617321 15 16 0 -1.417518 0.376580 -0.758207 16 8 0 -0.672459 -0.822037 -1.171984 17 8 0 -2.771184 0.477086 -0.310164 18 1 0 -0.476576 -2.572979 1.520990 19 1 0 -1.265421 -0.447986 2.556527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387359 0.000000 3 C 2.401968 2.756791 0.000000 4 C 1.412693 2.422939 1.388002 0.000000 5 C 2.862058 2.504740 1.488434 2.487145 0.000000 6 H 3.398980 3.833058 1.091562 2.165327 2.211821 7 H 2.151276 1.091695 3.845763 3.412941 3.485649 8 C 2.485064 1.477794 2.514816 2.893433 1.488001 9 C 3.678832 2.459917 3.776722 4.223365 2.491232 10 C 4.172671 3.768382 2.458431 3.650109 1.339883 11 H 4.873889 4.228108 3.467868 4.567813 2.136400 12 H 4.817230 4.638575 2.720848 4.008113 2.135318 13 H 4.592085 3.465425 4.231790 4.921580 2.778689 14 H 4.053931 2.730334 4.649297 4.877093 3.489596 15 S 2.758838 2.312675 2.958555 3.070686 3.112419 16 O 2.940031 2.878726 1.949292 2.533088 2.471444 17 O 3.152794 2.983028 4.023875 3.706103 4.408332 18 H 2.170972 3.402097 2.159668 1.085461 3.465042 19 H 1.091938 2.156607 3.388322 2.167515 3.949733 6 7 8 9 10 6 H 0.000000 7 H 4.916542 0.000000 8 C 3.487214 2.194281 0.000000 9 C 4.662265 2.670256 1.341427 0.000000 10 C 2.692431 4.666360 2.498077 2.976071 0.000000 11 H 3.771139 4.960689 2.789330 2.749379 1.081153 12 H 2.511716 5.607693 3.495854 4.056247 1.080827 13 H 4.954730 3.749260 2.137727 1.079312 2.746148 14 H 5.602383 2.486244 2.135109 1.079292 4.054604 15 S 3.644127 2.793138 2.761134 3.649563 4.222876 16 O 2.323586 3.730279 2.887052 3.975896 3.420736 17 O 4.689082 3.112059 3.901566 4.742482 5.597870 18 H 2.516308 4.303443 3.976877 5.302516 4.503871 19 H 4.299595 2.485173 3.463978 4.539057 5.250230 11 12 13 14 15 11 H 0.000000 12 H 1.803229 0.000000 13 H 2.148510 3.774375 0.000000 14 H 3.774210 5.135069 1.799115 0.000000 15 S 4.819611 4.861455 4.408429 4.030506 0.000000 16 O 4.234618 3.793882 4.516472 4.673201 1.470717 17 O 6.208709 6.218289 5.617131 4.885894 1.429424 18 H 5.480203 4.672587 5.986899 5.936383 3.844478 19 H 5.933961 5.873428 5.514121 4.727586 3.419138 16 17 18 19 16 O 0.000000 17 O 2.614402 0.000000 18 H 3.218117 4.233349 0.000000 19 H 3.793852 3.367639 2.492029 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569034 -0.378955 1.731683 2 6 0 -0.202485 0.819960 1.137538 3 6 0 0.682502 -1.554602 0.052111 4 6 0 -0.118866 -1.601081 1.184453 5 6 0 1.560188 -0.375267 -0.180848 6 1 0 0.888590 -2.453126 -0.532431 7 1 0 -0.619213 1.759744 1.504882 8 6 0 1.051314 0.913775 0.360966 9 6 0 1.673459 2.087695 0.175834 10 6 0 2.730397 -0.510289 -0.819334 11 1 0 3.415812 0.308390 -0.989227 12 1 0 3.087774 -1.450256 -1.215480 13 1 0 2.592489 2.196894 -0.379482 14 1 0 1.311931 3.021789 0.577876 15 16 0 -1.399262 0.371602 -0.789939 16 8 0 -0.656304 -0.839171 -1.170794 17 8 0 -2.758698 0.489054 -0.364038 18 1 0 -0.512180 -2.542064 1.556047 19 1 0 -1.301840 -0.393490 2.541074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5559813 0.9415861 0.8588656 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6738924037 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:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003767 -0.001541 -0.001193 Ang= -0.49 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) = 0.643613293732E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008575 0.000708231 -0.000107944 2 6 0.000319117 -0.000357386 0.000404272 3 6 0.000333135 -0.000300994 0.000921674 4 6 0.000472481 -0.000265663 -0.000566810 5 6 -0.000271185 -0.000025666 -0.000017270 6 1 -0.000074037 0.000073735 -0.000027279 7 1 -0.000072309 -0.000046833 -0.000124548 8 6 -0.000130933 -0.000033367 -0.000019882 9 6 0.000010725 0.000031361 -0.000016268 10 6 0.000008945 -0.000021165 -0.000034758 11 1 0.000006719 0.000001695 0.000010353 12 1 0.000000536 -0.000001756 -0.000007210 13 1 -0.000001113 0.000001387 0.000007788 14 1 0.000000893 -0.000001919 -0.000003271 15 16 0.000076210 -0.000498924 -0.000076118 16 8 -0.000561524 0.000735609 -0.000129379 17 8 0.000018688 0.000007522 -0.000114405 18 1 -0.000063079 0.000003624 -0.000060729 19 1 -0.000064695 -0.000009490 -0.000038217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921674 RMS 0.000260371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612424 RMS 0.000147352 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06046 0.00198 0.00865 0.01076 0.01320 Eigenvalues --- 0.01709 0.01840 0.01939 0.01976 0.02088 Eigenvalues --- 0.02425 0.02867 0.04178 0.04414 0.04568 Eigenvalues --- 0.04789 0.06854 0.07825 0.08526 0.08553 Eigenvalues --- 0.08662 0.10170 0.10484 0.10685 0.10799 Eigenvalues --- 0.10936 0.13837 0.14150 0.14840 0.15612 Eigenvalues --- 0.17895 0.19271 0.25991 0.26305 0.26849 Eigenvalues --- 0.26935 0.27229 0.27914 0.27944 0.28096 Eigenvalues --- 0.29389 0.36916 0.37826 0.39031 0.45762 Eigenvalues --- 0.49700 0.56811 0.60173 0.72325 0.75601 Eigenvalues --- 0.77067 Eigenvectors required to have negative eigenvalues: R9 D2 D9 R18 D13 1 0.76901 0.20059 -0.19310 -0.18894 -0.17223 D4 D19 D10 D14 R2 1 0.17095 0.16380 -0.15857 -0.14714 0.14551 RFO step: Lambda0=1.402338361D-05 Lambda=-5.49334928D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00282394 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62173 -0.00044 0.00000 0.00119 0.00119 2.62292 R2 2.66960 0.00036 0.00000 -0.00114 -0.00114 2.66846 R3 2.06346 0.00001 0.00000 0.00005 0.00005 2.06352 R4 2.06300 -0.00006 0.00000 0.00002 0.00002 2.06303 R5 2.79263 -0.00020 0.00000 0.00006 0.00006 2.79268 R6 2.62294 -0.00060 0.00000 0.00098 0.00098 2.62392 R7 2.81273 -0.00014 0.00000 0.00020 0.00020 2.81293 R8 2.06275 -0.00006 0.00000 -0.00003 -0.00003 2.06273 R9 3.68363 0.00061 0.00000 -0.01037 -0.01037 3.67326 R10 2.05122 0.00000 0.00000 -0.00005 -0.00005 2.05118 R11 2.81191 -0.00009 0.00000 -0.00006 -0.00006 2.81185 R12 2.53201 0.00003 0.00000 -0.00003 -0.00003 2.53198 R13 2.53493 0.00003 0.00000 -0.00006 -0.00006 2.53487 R14 2.03960 0.00000 0.00000 -0.00002 -0.00002 2.03958 R15 2.03957 0.00000 0.00000 -0.00001 -0.00001 2.03955 R16 2.04308 0.00000 0.00000 0.00004 0.00004 2.04312 R17 2.04247 0.00000 0.00000 0.00001 0.00001 2.04247 R18 2.77925 -0.00050 0.00000 0.00142 0.00142 2.78068 R19 2.70122 -0.00005 0.00000 0.00047 0.00047 2.70169 A1 2.09153 0.00001 0.00000 -0.00052 -0.00052 2.09100 A2 2.10163 0.00000 0.00000 -0.00020 -0.00020 2.10144 A3 2.08228 -0.00001 0.00000 0.00052 0.00052 2.08280 A4 2.09320 -0.00002 0.00000 -0.00049 -0.00049 2.09271 A5 2.09910 0.00008 0.00000 -0.00070 -0.00071 2.09839 A6 2.03313 -0.00001 0.00000 -0.00004 -0.00004 2.03309 A7 2.08825 0.00005 0.00000 -0.00052 -0.00052 2.08772 A8 2.11567 0.00004 0.00000 -0.00014 -0.00014 2.11554 A9 1.69870 -0.00001 0.00000 0.00153 0.00153 1.70023 A10 2.04549 -0.00006 0.00000 0.00019 0.00019 2.04568 A11 1.58680 0.00002 0.00000 -0.00020 -0.00020 1.58660 A12 1.66677 -0.00009 0.00000 0.00033 0.00033 1.66710 A13 2.06125 -0.00006 0.00000 -0.00074 -0.00074 2.06051 A14 2.09657 0.00005 0.00000 0.00069 0.00069 2.09726 A15 2.11474 0.00000 0.00000 -0.00023 -0.00023 2.11451 A16 2.01279 0.00008 0.00000 -0.00045 -0.00046 2.01233 A17 2.10568 -0.00007 0.00000 0.00011 0.00011 2.10578 A18 2.16457 -0.00002 0.00000 0.00036 0.00036 2.16493 A19 2.01141 -0.00009 0.00000 -0.00067 -0.00068 2.01074 A20 2.11949 0.00004 0.00000 0.00040 0.00040 2.11989 A21 2.15227 0.00005 0.00000 0.00028 0.00028 2.15254 A22 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A23 2.15391 0.00000 0.00000 0.00000 0.00000 2.15392 A24 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 A25 2.15587 0.00000 0.00000 -0.00009 -0.00009 2.15578 A26 2.15445 0.00000 0.00000 0.00008 0.00008 2.15453 A27 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 A28 2.24623 -0.00001 0.00000 -0.00133 -0.00133 2.24490 A29 2.07905 0.00052 0.00000 0.00173 0.00173 2.08077 D1 3.04799 -0.00007 0.00000 -0.00087 -0.00087 3.04712 D2 -0.46460 0.00009 0.00000 -0.00467 -0.00467 -0.46928 D3 0.04075 -0.00005 0.00000 0.00078 0.00078 0.04152 D4 2.81133 0.00010 0.00000 -0.00302 -0.00302 2.80831 D5 -0.00367 -0.00005 0.00000 -0.00041 -0.00041 -0.00408 D6 -2.99095 -0.00002 0.00000 0.00162 0.00162 -2.98933 D7 3.00507 -0.00006 0.00000 -0.00210 -0.00210 3.00298 D8 0.01780 -0.00003 0.00000 -0.00007 -0.00007 0.01773 D9 0.40716 -0.00007 0.00000 0.00569 0.00569 0.41285 D10 -2.72882 -0.00008 0.00000 0.00508 0.00508 -2.72374 D11 -3.09313 0.00008 0.00000 0.00193 0.00193 -3.09120 D12 0.05408 0.00007 0.00000 0.00131 0.00131 0.05540 D13 0.50775 -0.00006 0.00000 0.00418 0.00417 0.51192 D14 -2.78984 -0.00008 0.00000 0.00221 0.00221 -2.78763 D15 -2.91785 0.00002 0.00000 0.00227 0.00227 -2.91558 D16 0.06775 -0.00001 0.00000 0.00030 0.00030 0.06805 D17 -1.15495 -0.00009 0.00000 0.00361 0.00361 -1.15134 D18 1.83065 -0.00011 0.00000 0.00164 0.00165 1.83229 D19 -0.53179 0.00005 0.00000 -0.00287 -0.00287 -0.53466 D20 2.59169 0.00004 0.00000 -0.00208 -0.00208 2.58961 D21 2.88259 -0.00004 0.00000 -0.00099 -0.00099 2.88160 D22 -0.27712 -0.00005 0.00000 -0.00020 -0.00020 -0.27732 D23 1.19555 0.00005 0.00000 -0.00127 -0.00127 1.19428 D24 -1.96416 0.00004 0.00000 -0.00048 -0.00048 -1.96464 D25 0.90173 -0.00012 0.00000 -0.00419 -0.00419 0.89753 D26 -1.19366 -0.00017 0.00000 -0.00377 -0.00377 -1.19744 D27 3.03985 -0.00011 0.00000 -0.00396 -0.00396 3.03589 D28 0.07499 -0.00001 0.00000 -0.00199 -0.00199 0.07300 D29 -3.07234 -0.00001 0.00000 -0.00136 -0.00136 -3.07370 D30 -3.04780 0.00000 0.00000 -0.00280 -0.00280 -3.05060 D31 0.08805 0.00000 0.00000 -0.00218 -0.00218 0.08588 D32 -3.11089 0.00001 0.00000 -0.00046 -0.00046 -3.11135 D33 0.02767 0.00001 0.00000 -0.00052 -0.00052 0.02715 D34 0.01094 0.00001 0.00000 0.00040 0.00040 0.01134 D35 -3.13368 0.00000 0.00000 0.00034 0.00034 -3.13335 D36 3.13533 0.00000 0.00000 0.00034 0.00034 3.13567 D37 0.00689 0.00000 0.00000 0.00047 0.00047 0.00736 D38 -0.00018 -0.00001 0.00000 -0.00032 -0.00032 -0.00050 D39 -3.12862 0.00000 0.00000 -0.00019 -0.00019 -3.12881 D40 -1.85650 -0.00022 0.00000 0.00041 0.00041 -1.85609 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.010358 0.001800 NO RMS Displacement 0.002822 0.001200 NO Predicted change in Energy= 4.266658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544975 -0.413392 1.735830 2 6 0 -0.196906 0.798300 1.155171 3 6 0 0.687833 -1.549420 0.016489 4 6 0 -0.094474 -1.622115 1.161345 5 6 0 1.555519 -0.360821 -0.207353 6 1 0 0.889848 -2.435726 -0.587770 7 1 0 -0.615537 1.728457 1.544253 8 6 0 1.046642 0.914806 0.365248 9 6 0 1.659560 2.095708 0.194540 10 6 0 2.716824 -0.477034 -0.865463 11 1 0 3.394808 0.348844 -1.030391 12 1 0 3.073812 -1.407389 -1.284025 13 1 0 2.570814 2.220896 -0.370116 14 1 0 1.297822 3.019842 0.618779 15 16 0 -1.417797 0.376510 -0.753706 16 8 0 -0.669305 -0.820410 -1.168877 17 8 0 -2.772894 0.471604 -0.308016 18 1 0 -0.475073 -2.572526 1.521946 19 1 0 -1.265629 -0.446591 2.555552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387989 0.000000 3 C 2.401356 2.755204 0.000000 4 C 1.412089 2.422590 1.388519 0.000000 5 C 2.861957 2.504202 1.488539 2.487302 0.000000 6 H 3.398186 3.831162 1.091548 2.165699 2.212027 7 H 2.151556 1.091708 3.844127 3.412397 3.485210 8 C 2.485126 1.477824 2.514515 2.893421 1.487969 9 C 3.678469 2.460193 3.776627 4.222980 2.491361 10 C 4.172542 3.768191 2.458588 3.650008 1.339867 11 H 4.873897 4.228369 3.468007 4.567655 2.136352 12 H 4.816968 4.638140 2.721104 4.007990 2.135356 13 H 4.591581 3.465624 4.232063 4.921165 2.778953 14 H 4.053492 2.730783 4.648977 4.876538 3.489668 15 S 2.753825 2.304841 2.955687 3.068079 3.111714 16 O 2.935718 2.871338 1.943803 2.530434 2.466899 17 O 3.150261 2.980496 4.020755 3.703595 4.408879 18 H 2.170828 3.402113 2.159976 1.085435 3.464883 19 H 1.091966 2.157079 3.388081 2.167320 3.949668 6 7 8 9 10 6 H 0.000000 7 H 4.914480 0.000000 8 C 3.486960 2.194293 0.000000 9 C 4.662442 2.670705 1.341395 0.000000 10 C 2.692848 4.666428 2.498274 2.976645 0.000000 11 H 3.771547 4.961350 2.789624 2.750105 1.081174 12 H 2.512359 5.607494 3.496014 4.056841 1.080831 13 H 4.955517 3.749685 2.137693 1.079301 2.746910 14 H 5.602269 2.486990 2.135075 1.079285 4.055204 15 S 3.641625 2.784241 2.759580 3.650335 4.223283 16 O 2.319028 3.722994 2.882531 3.973194 3.416993 17 O 4.684710 3.108821 3.903661 4.747307 5.598898 18 H 2.516470 4.303333 3.976814 5.301988 4.503223 19 H 4.299211 2.485191 3.463731 4.538105 5.250163 11 12 13 14 15 11 H 0.000000 12 H 1.803253 0.000000 13 H 2.149304 3.775274 0.000000 14 H 3.775095 5.135677 1.799093 0.000000 15 S 4.820631 4.861902 4.411113 4.030571 0.000000 16 O 4.231235 3.790611 4.515078 4.670421 1.471470 17 O 6.211074 6.218294 5.623085 4.891134 1.429674 18 H 5.479489 4.671788 5.986169 5.935776 3.842413 19 H 5.933918 5.873350 5.513013 4.726365 3.413480 16 17 18 19 16 O 0.000000 17 O 2.614472 0.000000 18 H 3.216856 4.230304 0.000000 19 H 3.790345 3.363771 2.492574 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571786 -0.375446 1.729648 2 6 0 -0.205023 0.822022 1.131258 3 6 0 0.679752 -1.554059 0.053035 4 6 0 -0.121455 -1.598503 1.186206 5 6 0 1.560116 -0.376552 -0.179747 6 1 0 0.884614 -2.453506 -0.530491 7 1 0 -0.622656 1.762704 1.495298 8 6 0 1.051968 0.913791 0.359560 9 6 0 1.676688 2.086537 0.175899 10 6 0 2.730948 -0.514257 -0.816483 11 1 0 3.417881 0.303171 -0.986398 12 1 0 3.087423 -1.455259 -1.210993 13 1 0 2.597872 2.193867 -0.376181 14 1 0 1.315325 3.021464 0.576128 15 16 0 -1.398202 0.372008 -0.788665 16 8 0 -0.652406 -0.838342 -1.168225 17 8 0 -2.759532 0.485878 -0.367024 18 1 0 -0.515171 -2.538815 1.558994 19 1 0 -1.305801 -0.387228 2.538025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590522 0.9421346 0.8589184 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7618950776 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:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000662 0.000445 0.000305 Ang= 0.10 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) = 0.644065630144E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003408 -0.000048569 0.000025477 2 6 -0.000018114 0.000035526 -0.000004216 3 6 0.000015264 -0.000001855 -0.000001475 4 6 0.000005431 0.000009346 0.000003718 5 6 -0.000013413 -0.000005657 0.000012426 6 1 -0.000005333 0.000007931 -0.000002264 7 1 0.000005359 0.000007605 0.000011073 8 6 0.000013115 0.000002459 -0.000012365 9 6 -0.000001468 -0.000001927 -0.000000649 10 6 -0.000000496 0.000000793 -0.000002797 11 1 0.000000028 -0.000000057 -0.000000266 12 1 0.000000059 -0.000000042 -0.000000176 13 1 0.000000263 0.000000116 -0.000000358 14 1 -0.000000137 0.000000459 -0.000000006 15 16 0.000001315 0.000016621 -0.000051803 16 8 0.000001079 -0.000020987 0.000004808 17 8 0.000005861 0.000000443 0.000020926 18 1 -0.000004192 -0.000000655 -0.000002369 19 1 -0.000001213 -0.000001550 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051803 RMS 0.000013207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045263 RMS 0.000012561 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06027 0.00193 0.00874 0.01077 0.01312 Eigenvalues --- 0.01700 0.01840 0.01937 0.01967 0.02092 Eigenvalues --- 0.02435 0.02866 0.04165 0.04415 0.04578 Eigenvalues --- 0.04908 0.06893 0.07846 0.08526 0.08557 Eigenvalues --- 0.08671 0.10175 0.10483 0.10685 0.10800 Eigenvalues --- 0.10935 0.13855 0.14173 0.14840 0.15627 Eigenvalues --- 0.17912 0.19334 0.25991 0.26313 0.26849 Eigenvalues --- 0.26935 0.27231 0.27921 0.27944 0.28097 Eigenvalues --- 0.29639 0.36920 0.37840 0.39034 0.45766 Eigenvalues --- 0.49703 0.56811 0.60180 0.72404 0.75601 Eigenvalues --- 0.77075 Eigenvectors required to have negative eigenvalues: R9 D2 D9 R18 D13 1 0.77532 0.19696 -0.18918 -0.18661 -0.17472 D19 D4 D10 R2 D14 1 0.16660 0.16495 -0.15614 0.14426 -0.14414 RFO step: Lambda0=5.731943323D-10 Lambda=-1.08144098D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028006 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62292 0.00004 0.00000 0.00004 0.00004 2.62296 R2 2.66846 -0.00001 0.00000 0.00000 0.00000 2.66846 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R5 2.79268 0.00002 0.00000 0.00001 0.00001 2.79270 R6 2.62392 0.00001 0.00000 -0.00001 -0.00001 2.62392 R7 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R8 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R9 3.67326 0.00001 0.00000 -0.00020 -0.00020 3.67306 R10 2.05118 0.00000 0.00000 0.00001 0.00001 2.05118 R11 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R12 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78068 0.00000 0.00000 0.00001 0.00001 2.78068 R19 2.70169 0.00000 0.00000 0.00000 0.00000 2.70170 A1 2.09100 -0.00001 0.00000 0.00001 0.00001 2.09101 A2 2.10144 0.00000 0.00000 -0.00001 -0.00001 2.10142 A3 2.08280 0.00000 0.00000 -0.00001 -0.00001 2.08280 A4 2.09271 0.00001 0.00000 0.00000 0.00000 2.09271 A5 2.09839 -0.00002 0.00000 -0.00002 -0.00002 2.09837 A6 2.03309 0.00001 0.00000 0.00001 0.00001 2.03310 A7 2.08772 -0.00001 0.00000 -0.00006 -0.00006 2.08767 A8 2.11554 -0.00001 0.00000 0.00004 0.00004 2.11558 A9 1.70023 0.00004 0.00000 0.00008 0.00008 1.70031 A10 2.04568 0.00001 0.00000 0.00003 0.00003 2.04571 A11 1.58660 -0.00001 0.00000 0.00015 0.00015 1.58675 A12 1.66710 -0.00002 0.00000 -0.00029 -0.00029 1.66681 A13 2.06051 0.00002 0.00000 0.00002 0.00002 2.06053 A14 2.09726 -0.00001 0.00000 -0.00002 -0.00002 2.09724 A15 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A16 2.01233 0.00000 0.00000 0.00004 0.00004 2.01237 A17 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10577 A18 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16491 A19 2.01074 0.00001 0.00000 -0.00001 -0.00001 2.01073 A20 2.11989 0.00000 0.00000 0.00001 0.00001 2.11991 A21 2.15254 0.00000 0.00000 -0.00001 -0.00001 2.15254 A22 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A23 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24490 0.00001 0.00000 0.00001 0.00001 2.24490 A29 2.08077 0.00002 0.00000 0.00004 0.00004 2.08081 D1 3.04712 0.00001 0.00000 0.00008 0.00008 3.04721 D2 -0.46928 0.00000 0.00000 0.00005 0.00005 -0.46922 D3 0.04152 0.00001 0.00000 0.00014 0.00014 0.04167 D4 2.80831 0.00000 0.00000 0.00011 0.00011 2.80842 D5 -0.00408 0.00001 0.00000 -0.00002 -0.00002 -0.00409 D6 -2.98933 0.00000 0.00000 0.00013 0.00013 -2.98920 D7 3.00298 0.00001 0.00000 -0.00008 -0.00008 3.00290 D8 0.01773 0.00000 0.00000 0.00007 0.00007 0.01780 D9 0.41285 -0.00001 0.00000 -0.00012 -0.00012 0.41272 D10 -2.72374 0.00000 0.00000 -0.00010 -0.00010 -2.72384 D11 -3.09120 -0.00001 0.00000 -0.00015 -0.00015 -3.09136 D12 0.05540 0.00000 0.00000 -0.00013 -0.00013 0.05526 D13 0.51192 0.00000 0.00000 0.00004 0.00004 0.51196 D14 -2.78763 0.00000 0.00000 -0.00010 -0.00010 -2.78774 D15 -2.91558 0.00000 0.00000 0.00012 0.00012 -2.91546 D16 0.06805 0.00000 0.00000 -0.00003 -0.00003 0.06802 D17 -1.15134 -0.00001 0.00000 -0.00017 -0.00017 -1.15151 D18 1.83229 0.00000 0.00000 -0.00032 -0.00032 1.83198 D19 -0.53466 0.00000 0.00000 -0.00012 -0.00012 -0.53477 D20 2.58961 0.00000 0.00000 -0.00007 -0.00007 2.58954 D21 2.88160 0.00000 0.00000 -0.00019 -0.00019 2.88141 D22 -0.27732 0.00000 0.00000 -0.00015 -0.00015 -0.27747 D23 1.19428 0.00003 0.00000 0.00006 0.00006 1.19433 D24 -1.96464 0.00003 0.00000 0.00010 0.00010 -1.96454 D25 0.89753 0.00003 0.00000 0.00071 0.00071 0.89824 D26 -1.19744 0.00004 0.00000 0.00074 0.00074 -1.19670 D27 3.03589 0.00002 0.00000 0.00071 0.00071 3.03659 D28 0.07300 0.00001 0.00000 0.00015 0.00015 0.07315 D29 -3.07370 0.00000 0.00000 0.00013 0.00013 -3.07358 D30 -3.05060 0.00001 0.00000 0.00010 0.00010 -3.05050 D31 0.08588 0.00000 0.00000 0.00008 0.00008 0.08596 D32 -3.11135 0.00000 0.00000 0.00000 0.00000 -3.11135 D33 0.02715 0.00000 0.00000 -0.00003 -0.00003 0.02712 D34 0.01134 0.00000 0.00000 0.00004 0.00004 0.01139 D35 -3.13335 0.00000 0.00000 0.00002 0.00002 -3.13333 D36 3.13567 0.00000 0.00000 0.00000 0.00000 3.13567 D37 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D38 -0.00050 0.00000 0.00000 0.00002 0.00002 -0.00048 D39 -3.12881 0.00000 0.00000 0.00002 0.00002 -3.12879 D40 -1.85609 0.00005 0.00000 0.00042 0.00042 -1.85567 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001226 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-5.378546D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,19) 1.092 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,5) 1.4885 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0915 -DE/DX = 0.0 ! ! R9 R(3,16) 1.9438 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0854 -DE/DX = 0.0 ! ! R11 R(5,8) 1.488 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3399 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3414 -DE/DX = 0.0 ! ! R14 R(9,13) 1.0793 -DE/DX = 0.0 ! ! R15 R(9,14) 1.0793 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0812 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0808 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8055 -DE/DX = 0.0 ! ! A2 A(2,1,19) 120.4035 -DE/DX = 0.0 ! ! A3 A(4,1,19) 119.3358 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.9034 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.2287 -DE/DX = 0.0 ! ! A6 A(7,2,8) 116.4877 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.6178 -DE/DX = 0.0 ! ! A8 A(4,3,6) 121.2113 -DE/DX = 0.0 ! ! A9 A(4,3,16) 97.4161 -DE/DX = 0.0 ! ! A10 A(5,3,6) 117.2087 -DE/DX = 0.0 ! ! A11 A(5,3,16) 90.9057 -DE/DX = 0.0 ! ! A12 A(6,3,16) 95.5179 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0584 -DE/DX = 0.0 ! ! A14 A(1,4,18) 120.1641 -DE/DX = 0.0 ! ! A15 A(3,4,18) 121.1524 -DE/DX = 0.0 ! ! A16 A(3,5,8) 115.2982 -DE/DX = 0.0 ! ! A17 A(3,5,10) 120.6526 -DE/DX = 0.0 ! ! A18 A(8,5,10) 124.0412 -DE/DX = 0.0 ! ! A19 A(2,8,5) 115.2068 -DE/DX = 0.0 ! ! A20 A(2,8,9) 121.461 -DE/DX = 0.0 ! ! A21 A(5,8,9) 123.3316 -DE/DX = 0.0 ! ! A22 A(8,9,13) 123.6744 -DE/DX = 0.0 ! ! A23 A(8,9,14) 123.4103 -DE/DX = 0.0 ! ! A24 A(13,9,14) 112.9115 -DE/DX = 0.0 ! ! A25 A(5,10,11) 123.517 -DE/DX = 0.0 ! ! A26 A(5,10,12) 123.4456 -DE/DX = 0.0 ! ! A27 A(11,10,12) 113.0373 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.6232 -DE/DX = 0.0 ! ! A29 A(3,16,15) 119.2194 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) 174.5873 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -26.8876 -DE/DX = 0.0 ! ! D3 D(19,1,2,7) 2.3792 -DE/DX = 0.0 ! ! D4 D(19,1,2,8) 160.9043 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.2336 -DE/DX = 0.0 ! ! D6 D(2,1,4,18) -171.2759 -DE/DX = 0.0 ! ! D7 D(19,1,4,3) 172.058 -DE/DX = 0.0 ! ! D8 D(19,1,4,18) 1.0157 -DE/DX = 0.0 ! ! D9 D(1,2,8,5) 23.6543 -DE/DX = 0.0 ! ! D10 D(1,2,8,9) -156.0588 -DE/DX = 0.0 ! ! D11 D(7,2,8,5) -177.1129 -DE/DX = 0.0 ! ! D12 D(7,2,8,9) 3.174 -DE/DX = 0.0 ! ! D13 D(5,3,4,1) 29.3309 -DE/DX = 0.0 ! ! D14 D(5,3,4,18) -159.7196 -DE/DX = 0.0 ! ! D15 D(6,3,4,1) -167.0505 -DE/DX = 0.0 ! ! D16 D(6,3,4,18) 3.899 -DE/DX = 0.0 ! ! D17 D(16,3,4,1) -65.9668 -DE/DX = 0.0 ! ! D18 D(16,3,4,18) 104.9827 -DE/DX = 0.0 ! ! D19 D(4,3,5,8) -30.6336 -DE/DX = 0.0 ! ! D20 D(4,3,5,10) 148.3737 -DE/DX = 0.0 ! ! D21 D(6,3,5,8) 165.1034 -DE/DX = 0.0 ! ! D22 D(6,3,5,10) -15.8894 -DE/DX = 0.0 ! ! D23 D(16,3,5,8) 68.427 -DE/DX = 0.0 ! ! D24 D(16,3,5,10) -112.5658 -DE/DX = 0.0 ! ! D25 D(4,3,16,15) 51.4249 -DE/DX = 0.0 ! ! D26 D(5,3,16,15) -68.6082 -DE/DX = 0.0 ! ! D27 D(6,3,16,15) 173.9436 -DE/DX = 0.0 ! ! D28 D(3,5,8,2) 4.1826 -DE/DX = 0.0 ! ! D29 D(3,5,8,9) -176.1103 -DE/DX = 0.0 ! ! D30 D(10,5,8,2) -174.7867 -DE/DX = 0.0 ! ! D31 D(10,5,8,9) 4.9204 -DE/DX = 0.0 ! ! D32 D(3,5,10,11) -178.267 -DE/DX = 0.0 ! ! D33 D(3,5,10,12) 1.5556 -DE/DX = 0.0 ! ! D34 D(8,5,10,11) 0.6498 -DE/DX = 0.0 ! ! D35 D(8,5,10,12) -179.5276 -DE/DX = 0.0 ! ! D36 D(2,8,9,13) 179.6606 -DE/DX = 0.0 ! ! D37 D(2,8,9,14) 0.4217 -DE/DX = 0.0 ! ! D38 D(5,8,9,13) -0.0287 -DE/DX = 0.0 ! ! D39 D(5,8,9,14) -179.2676 -DE/DX = 0.0 ! ! D40 D(17,15,16,3) -106.3462 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544975 -0.413392 1.735830 2 6 0 -0.196906 0.798300 1.155171 3 6 0 0.687833 -1.549420 0.016489 4 6 0 -0.094474 -1.622115 1.161345 5 6 0 1.555519 -0.360821 -0.207353 6 1 0 0.889848 -2.435726 -0.587770 7 1 0 -0.615537 1.728457 1.544253 8 6 0 1.046642 0.914806 0.365248 9 6 0 1.659560 2.095708 0.194540 10 6 0 2.716824 -0.477034 -0.865463 11 1 0 3.394808 0.348844 -1.030391 12 1 0 3.073812 -1.407389 -1.284025 13 1 0 2.570814 2.220896 -0.370116 14 1 0 1.297822 3.019842 0.618779 15 16 0 -1.417797 0.376510 -0.753706 16 8 0 -0.669305 -0.820410 -1.168877 17 8 0 -2.772894 0.471604 -0.308016 18 1 0 -0.475073 -2.572526 1.521946 19 1 0 -1.265629 -0.446591 2.555552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387989 0.000000 3 C 2.401356 2.755204 0.000000 4 C 1.412089 2.422590 1.388519 0.000000 5 C 2.861957 2.504202 1.488539 2.487302 0.000000 6 H 3.398186 3.831162 1.091548 2.165699 2.212027 7 H 2.151556 1.091708 3.844127 3.412397 3.485210 8 C 2.485126 1.477824 2.514515 2.893421 1.487969 9 C 3.678469 2.460193 3.776627 4.222980 2.491361 10 C 4.172542 3.768191 2.458588 3.650008 1.339867 11 H 4.873897 4.228369 3.468007 4.567655 2.136352 12 H 4.816968 4.638140 2.721104 4.007990 2.135356 13 H 4.591581 3.465624 4.232063 4.921165 2.778953 14 H 4.053492 2.730783 4.648977 4.876538 3.489668 15 S 2.753825 2.304841 2.955687 3.068079 3.111714 16 O 2.935718 2.871338 1.943803 2.530434 2.466899 17 O 3.150261 2.980496 4.020755 3.703595 4.408879 18 H 2.170828 3.402113 2.159976 1.085435 3.464883 19 H 1.091966 2.157079 3.388081 2.167320 3.949668 6 7 8 9 10 6 H 0.000000 7 H 4.914480 0.000000 8 C 3.486960 2.194293 0.000000 9 C 4.662442 2.670705 1.341395 0.000000 10 C 2.692848 4.666428 2.498274 2.976645 0.000000 11 H 3.771547 4.961350 2.789624 2.750105 1.081174 12 H 2.512359 5.607494 3.496014 4.056841 1.080831 13 H 4.955517 3.749685 2.137693 1.079301 2.746910 14 H 5.602269 2.486990 2.135075 1.079285 4.055204 15 S 3.641625 2.784241 2.759580 3.650335 4.223283 16 O 2.319028 3.722994 2.882531 3.973194 3.416993 17 O 4.684710 3.108821 3.903661 4.747307 5.598898 18 H 2.516470 4.303333 3.976814 5.301988 4.503223 19 H 4.299211 2.485191 3.463731 4.538105 5.250163 11 12 13 14 15 11 H 0.000000 12 H 1.803253 0.000000 13 H 2.149304 3.775274 0.000000 14 H 3.775095 5.135677 1.799093 0.000000 15 S 4.820631 4.861902 4.411113 4.030571 0.000000 16 O 4.231235 3.790611 4.515078 4.670421 1.471470 17 O 6.211074 6.218294 5.623085 4.891134 1.429674 18 H 5.479489 4.671788 5.986169 5.935776 3.842413 19 H 5.933918 5.873350 5.513013 4.726365 3.413480 16 17 18 19 16 O 0.000000 17 O 2.614472 0.000000 18 H 3.216856 4.230304 0.000000 19 H 3.790345 3.363771 2.492574 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571786 -0.375446 1.729648 2 6 0 -0.205023 0.822022 1.131258 3 6 0 0.679752 -1.554059 0.053035 4 6 0 -0.121455 -1.598503 1.186206 5 6 0 1.560116 -0.376552 -0.179747 6 1 0 0.884614 -2.453506 -0.530491 7 1 0 -0.622656 1.762704 1.495298 8 6 0 1.051968 0.913791 0.359560 9 6 0 1.676688 2.086537 0.175899 10 6 0 2.730948 -0.514257 -0.816483 11 1 0 3.417881 0.303171 -0.986398 12 1 0 3.087423 -1.455259 -1.210993 13 1 0 2.597872 2.193867 -0.376181 14 1 0 1.315325 3.021464 0.576128 15 16 0 -1.398202 0.372008 -0.788665 16 8 0 -0.652406 -0.838342 -1.168225 17 8 0 -2.759532 0.485878 -0.367024 18 1 0 -0.515171 -2.538815 1.558994 19 1 0 -1.305801 -0.387228 2.538025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590522 0.9421346 0.8589184 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23367 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32247 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 1 1 C 1S 0.13050 -0.26552 -0.16749 0.38709 -0.13398 2 1PX 0.01133 -0.06621 -0.03451 0.02424 -0.00240 3 1PY 0.01379 0.00093 -0.01110 -0.04450 -0.13037 4 1PZ -0.05635 0.08341 0.03587 -0.05444 0.00743 5 2 C 1S 0.14405 -0.26349 -0.17426 0.14110 -0.34805 6 1PX -0.01458 -0.06247 -0.03114 -0.09309 -0.05649 7 1PY -0.04764 0.08563 0.03550 -0.13501 -0.03352 8 1PZ -0.03495 0.02212 -0.00342 0.08532 0.01380 9 3 C 1S 0.08924 -0.31014 -0.14158 0.10925 0.37114 10 1PX -0.02673 0.01369 -0.03190 -0.12448 0.05109 11 1PY 0.03927 -0.09045 -0.02805 -0.04168 0.01022 12 1PZ 0.01722 -0.04570 -0.04841 0.11696 -0.00380 13 4 C 1S 0.10123 -0.27312 -0.14402 0.35305 0.16302 14 1PX -0.00171 -0.03621 -0.02181 -0.02676 0.07560 15 1PY 0.04798 -0.09256 -0.04755 0.08848 -0.04915 16 1PZ -0.02356 0.05759 0.00839 0.00738 -0.09754 17 5 C 1S 0.07715 -0.33115 -0.20276 -0.31864 0.28881 18 1PX -0.03658 0.05968 -0.00519 -0.13757 0.07027 19 1PY 0.00483 -0.00401 -0.01203 -0.08995 -0.19272 20 1PZ 0.01454 -0.03320 -0.02214 0.06772 -0.07192 21 6 H 1S 0.02157 -0.09743 -0.04474 0.02223 0.17207 22 7 H 1S 0.04679 -0.07393 -0.06400 0.03670 -0.16197 23 8 C 1S 0.09589 -0.31218 -0.20571 -0.29257 -0.33512 24 1PX -0.03572 0.02286 -0.00694 -0.14016 0.05899 25 1PY -0.02632 0.06632 0.01798 -0.06304 -0.17932 26 1PZ 0.00355 -0.00082 -0.00965 0.08624 -0.06566 27 9 C 1S 0.02724 -0.13589 -0.11834 -0.31357 -0.33670 28 1PX -0.01406 0.03617 0.02340 0.02109 0.08534 29 1PY -0.01845 0.07560 0.05402 0.10386 0.07288 30 1PZ 0.00299 -0.00850 -0.00912 0.00721 -0.03917 31 10 C 1S 0.01831 -0.14980 -0.12291 -0.34722 0.30606 32 1PX -0.01550 0.07820 0.04869 0.08866 -0.09072 33 1PY 0.00215 -0.00973 -0.00984 -0.04356 -0.04503 34 1PZ 0.00751 -0.04282 -0.03231 -0.05185 0.03913 35 11 H 1S 0.00557 -0.05133 -0.04642 -0.15121 0.08966 36 12 H 1S 0.00530 -0.04990 -0.04145 -0.11962 0.14040 37 13 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10424 38 14 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14793 39 15 S 1S 0.60944 0.10620 0.10001 -0.04456 -0.02021 40 1PX -0.12712 -0.26913 0.26947 0.00180 -0.05261 41 1PY -0.16401 0.07761 -0.24154 0.01688 -0.02021 42 1PZ 0.06205 0.02615 -0.14683 0.04502 -0.02514 43 1D 0 -0.04559 -0.01301 -0.01205 0.00825 -0.00665 44 1D+1 -0.04293 -0.02578 0.00202 0.00744 -0.00661 45 1D-1 0.02214 -0.00054 0.02335 -0.00652 -0.00421 46 1D+2 0.03783 0.04199 -0.05624 -0.00152 0.00712 47 1D-2 -0.05140 0.00480 -0.04215 0.00734 -0.00320 48 16 O 1S 0.38060 -0.21633 0.61726 -0.07588 0.03557 49 1PX -0.12135 -0.03937 -0.10600 0.01916 0.03749 50 1PY 0.16577 -0.03560 0.17019 -0.03687 -0.03339 51 1PZ 0.08656 -0.05817 0.03302 0.02402 0.02382 52 17 O 1S 0.46267 0.40691 -0.38588 -0.02776 0.07626 53 1PX 0.25084 0.14059 -0.09904 -0.01003 0.00909 54 1PY -0.04843 -0.00705 -0.02097 0.00249 -0.00684 55 1PZ -0.07102 -0.05437 0.01862 0.01521 -0.01368 56 18 H 1S 0.02616 -0.07595 -0.04270 0.13012 0.06589 57 19 H 1S 0.03844 -0.07349 -0.05426 0.14774 -0.05679 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 1 1 C 1S 0.29092 0.27487 -0.05404 -0.15731 0.20189 2 1PX -0.03889 -0.05564 -0.02951 0.02267 -0.10865 3 1PY 0.18132 -0.22783 0.22436 -0.04598 0.08967 4 1PZ 0.02151 0.06793 -0.00060 -0.07959 0.08435 5 2 C 1S 0.27440 -0.24968 0.27634 0.03108 -0.13714 6 1PX -0.11088 -0.08294 -0.11755 -0.00699 -0.19290 7 1PY -0.09731 -0.06291 0.14272 0.07556 -0.14519 8 1PZ 0.10494 0.08885 0.10134 -0.12686 0.12191 9 3 C 1S -0.33715 -0.19088 0.25704 0.01045 0.12449 10 1PX 0.09982 -0.10035 0.00879 -0.02740 0.19027 11 1PY 0.07610 -0.08585 -0.18253 -0.07806 0.11417 12 1PZ -0.08858 0.09585 -0.09857 0.12718 -0.14077 13 4 C 1S -0.25411 0.31610 -0.10310 0.12727 -0.23286 14 1PX -0.10196 -0.13685 0.08783 0.03475 0.00723 15 1PY 0.12111 0.02046 -0.09796 -0.09382 0.15078 16 1PZ 0.15130 0.15806 -0.14990 -0.04454 0.01532 17 5 C 1S 0.11436 -0.15249 -0.23522 -0.09436 0.19072 18 1PX 0.19108 0.21739 0.07345 0.05182 -0.08653 19 1PY 0.01444 0.05180 -0.27501 -0.00464 -0.16355 20 1PZ -0.09952 -0.09088 -0.11060 -0.01133 -0.00700 21 6 H 1S -0.14884 -0.08235 0.24118 -0.00371 0.06486 22 7 H 1S 0.11844 -0.10620 0.24489 0.03016 -0.06851 23 8 C 1S -0.13671 -0.13257 -0.22265 -0.01144 -0.20527 24 1PX -0.08550 0.19024 -0.12506 -0.08283 0.15207 25 1PY -0.14357 0.18820 0.25557 0.04205 -0.01523 26 1PZ 0.03764 -0.06497 0.12041 0.01189 -0.10744 27 9 C 1S -0.31829 0.32230 0.18889 -0.03292 0.23911 28 1PX 0.02456 0.07424 -0.01265 -0.03136 0.14370 29 1PY 0.02427 0.04529 0.17899 0.01042 0.16591 30 1PZ -0.00798 -0.03195 0.03869 0.00526 -0.06509 31 10 C 1S 0.36804 0.26029 0.17633 0.10769 -0.22134 32 1PX -0.01918 0.08248 0.11022 0.07718 -0.20030 33 1PY 0.00185 0.03997 -0.12434 -0.01254 -0.03569 34 1PZ 0.01034 -0.03102 -0.08883 -0.03638 0.08849 35 11 H 1S 0.15700 0.17644 0.08392 0.07621 -0.19596 36 12 H 1S 0.16220 0.12232 0.18651 0.08043 -0.14876 37 13 H 1S -0.12580 0.20262 0.08859 -0.02820 0.20767 38 14 H 1S -0.14103 0.15067 0.19038 -0.00367 0.15954 39 15 S 1S 0.03621 -0.02965 -0.05022 0.48304 0.18346 40 1PX 0.03573 -0.03715 -0.00149 0.07597 0.00604 41 1PY 0.00529 -0.05085 0.02054 0.04414 0.00633 42 1PZ 0.02397 -0.05016 0.04851 0.00857 -0.00180 43 1D 0 0.00807 -0.00296 0.00464 0.00743 0.00293 44 1D+1 0.00347 -0.00692 0.00345 0.00858 -0.00189 45 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 46 1D+2 -0.00692 -0.00902 -0.00032 -0.01230 0.00126 47 1D-2 0.00058 -0.00461 0.00454 0.00296 -0.00176 48 16 O 1S -0.03827 0.04948 0.10083 -0.46687 -0.17063 49 1PX -0.03846 -0.07467 0.06039 -0.15658 -0.00900 50 1PY 0.04798 0.00619 -0.09030 0.24143 0.09264 51 1PZ -0.03249 -0.03576 0.01853 0.06531 0.03345 52 17 O 1S -0.07645 0.00478 0.03273 -0.46371 -0.18804 53 1PX 0.00414 -0.01109 -0.01141 0.22392 0.10931 54 1PY 0.00241 -0.01338 0.00990 -0.00799 -0.01128 55 1PZ 0.01258 -0.01123 0.02392 -0.05698 -0.02900 56 18 H 1S -0.12291 0.19087 -0.04565 0.08862 -0.18386 57 19 H 1S 0.15098 0.17476 -0.01387 -0.11611 0.17397 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 1 1 C 1S -0.03604 0.01083 -0.17099 -0.06862 0.00832 2 1PX 0.21682 -0.13290 0.10665 -0.15204 0.15639 3 1PY 0.05256 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-0.03902 43 1D 0 -0.00049 0.00585 0.00424 0.01046 -0.00126 44 1D+1 0.00697 0.00234 -0.00041 -0.00454 -0.00193 45 1D-1 -0.01288 -0.01429 0.01517 -0.03005 -0.01071 46 1D+2 0.00108 0.00133 -0.01897 0.02440 0.05890 47 1D-2 -0.00368 0.00880 -0.00338 -0.00577 0.03262 48 16 O 1S -0.02231 0.02099 0.01661 0.08216 0.25925 49 1PX 0.04844 0.04882 -0.10753 0.35972 0.10665 50 1PY 0.00069 -0.11719 0.04659 -0.12875 -0.44947 51 1PZ 0.12385 0.10711 -0.06721 0.28539 -0.21369 52 17 O 1S 0.05703 -0.07671 0.07432 -0.02906 -0.33216 53 1PX -0.03923 0.09260 -0.09427 0.14347 0.45376 54 1PY -0.01048 -0.00731 -0.00003 0.10517 0.06849 55 1PZ 0.05966 0.04844 0.02205 0.25010 -0.28045 56 18 H 1S -0.25814 -0.00496 0.17982 0.10769 -0.03725 57 19 H 1S -0.25734 0.07054 -0.19352 -0.01340 -0.12125 16 17 18 19 20 O O O O O Eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 1 1 C 1S 0.01958 -0.02956 0.03579 0.06214 0.00073 2 1PX 0.05711 -0.10382 0.16383 -0.04345 -0.13683 3 1PY 0.02881 -0.10247 0.04090 -0.09805 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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 H 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 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 0.853429 Mulliken charges: 1 1 C 0.003034 2 C -0.349593 3 C 0.122810 4 C -0.353731 5 C -0.008031 6 H 0.145131 7 H 0.171399 8 C 0.099427 9 C -0.400742 10 C -0.327613 11 H 0.160331 12 H 0.158195 13 H 0.161899 14 H 0.161322 15 S 1.189856 16 O -0.624152 17 O -0.628691 18 H 0.172578 19 H 0.146571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149605 2 C -0.178194 3 C 0.267941 4 C -0.181153 5 C -0.008031 8 C 0.099427 9 C -0.077521 10 C -0.009088 15 S 1.189856 16 O -0.624152 17 O -0.628691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4728 Y= 0.3404 Z= 0.0833 Tot= 2.4975 N-N= 3.477618950776D+02 E-N=-6.237512289669D+02 KE=-3.449014823417D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170737 -0.928032 2 O -1.109373 -1.039645 3 O -1.070090 -0.910576 4 O -1.018436 -1.022802 5 O -0.994995 -1.003385 6 O -0.902406 -0.909160 7 O -0.850857 -0.862409 8 O -0.774922 -0.775801 9 O -0.749834 -0.639437 10 O -0.719566 -0.713598 11 O -0.636359 -0.628320 12 O -0.612127 -0.580058 13 O -0.603503 -0.608338 14 O -0.586165 -0.493919 15 O -0.547633 -0.401843 16 O -0.543868 -0.468383 17 O -0.528232 -0.520683 18 O -0.521182 -0.435111 19 O -0.514938 -0.520540 20 O -0.494123 -0.478171 21 O -0.473591 -0.384971 22 O -0.457192 -0.441308 23 O -0.444287 -0.383686 24 O -0.437599 -0.394239 25 O -0.426621 -0.333419 26 O -0.405897 -0.387241 27 O -0.375554 -0.363656 28 O -0.350529 -0.278926 29 O -0.314147 -0.337420 30 V -0.032863 -0.297194 31 V -0.015016 -0.161474 32 V 0.014978 -0.156357 33 V 0.024355 -0.268716 34 V 0.047546 -0.207652 35 V 0.079108 -0.202501 36 V 0.097069 -0.079945 37 V 0.130780 -0.220407 38 V 0.134648 -0.223524 39 V 0.148242 -0.239213 40 V 0.163232 -0.183424 41 V 0.169333 -0.213322 42 V 0.184618 -0.243096 43 V 0.193208 -0.210278 44 V 0.202719 -0.185518 45 V 0.207495 -0.241325 46 V 0.209041 -0.240922 47 V 0.211129 -0.227796 48 V 0.215964 -0.239377 49 V 0.219396 -0.240670 50 V 0.221909 -0.234902 51 V 0.226226 -0.247094 52 V 0.233675 -0.249043 53 V 0.269981 -0.070481 54 V 0.280108 -0.125985 55 V 0.285794 -0.105894 56 V 0.291403 -0.109241 57 V 0.322468 -0.042690 Total kinetic energy from orbitals=-3.449014823417D+01 1|1| IMPERIAL COLLEGE-CHWS-103|FTS|RPM6|ZDO|C8H8O2S1|LO915|14-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||int endo TS||0,1|C,-0.5449750977,-0.41339 15999,1.735829926|C,-0.1969063842,0.7983004463,1.155170867|C,0.6878330 29,-1.5494195576,0.0164887257|C,-0.0944736954,-1.6221150719,1.16134532 6|C,1.5555185982,-0.3608212426,-0.2073529783|H,0.8898478975,-2.4357255 744,-0.5877696023|H,-0.6155371458,1.7284565106,1.5442530757|C,1.046642 244,0.9148059194,0.3652479718|C,1.6595604642,2.095708489,0.1945403028| C,2.7168241022,-0.477033838,-0.8654631137|H,3.3948078264,0.3488437937, -1.0303911692|H,3.0738123779,-1.407389177,-1.2840253794|H,2.5708140353 ,2.2208959339,-0.3701155141|H,1.297822132,3.0198416009,0.6187794498|S, -1.4177971976,0.3765103905,-0.753706225|O,-0.669305467,-0.8204095788,- 1.1688765636|O,-2.7728936268,0.471604178,-0.3080161016|H,-0.4750729949 ,-2.572526057,1.5219455836|H,-1.2656290971,-0.4465905651,2.5555524188| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0064407|RMSD=5.365e-009|RMSF= 1.321e-005|Dipole=0.9722402,0.1407894,0.0197047|PG=C01 [X(C8H8O2S1)]|| @ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 13:36:54 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:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_TS.chk" ----------- int endo TS ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5449750977,-0.4133915999,1.735829926 C,0,-0.1969063842,0.7983004463,1.155170867 C,0,0.687833029,-1.5494195576,0.0164887257 C,0,-0.0944736954,-1.6221150719,1.161345326 C,0,1.5555185982,-0.3608212426,-0.2073529783 H,0,0.8898478975,-2.4357255744,-0.5877696023 H,0,-0.6155371458,1.7284565106,1.5442530757 C,0,1.046642244,0.9148059194,0.3652479718 C,0,1.6595604642,2.095708489,0.1945403028 C,0,2.7168241022,-0.477033838,-0.8654631137 H,0,3.3948078264,0.3488437937,-1.0303911692 H,0,3.0738123779,-1.407389177,-1.2840253794 H,0,2.5708140353,2.2208959339,-0.3701155141 H,0,1.297822132,3.0198416009,0.6187794498 S,0,-1.4177971976,0.3765103905,-0.753706225 O,0,-0.669305467,-0.8204095788,-1.1688765636 O,0,-2.7728936268,0.471604178,-0.3080161016 H,0,-0.4750729949,-2.572526057,1.5219455836 H,0,-1.2656290971,-0.4465905651,2.5555524188 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4778 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.4885 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0915 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.9438 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.488 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.3399 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(9,13) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.8055 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 120.4035 calculate D2E/DX2 analytically ! ! A3 A(4,1,19) 119.3358 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.9034 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.2287 calculate D2E/DX2 analytically ! ! A6 A(7,2,8) 116.4877 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 119.6178 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 121.2113 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 97.4161 calculate D2E/DX2 analytically ! ! A10 A(5,3,6) 117.2087 calculate D2E/DX2 analytically ! ! A11 A(5,3,16) 90.9057 calculate D2E/DX2 analytically ! ! A12 A(6,3,16) 95.5179 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.0584 calculate D2E/DX2 analytically ! ! A14 A(1,4,18) 120.1641 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 121.1524 calculate D2E/DX2 analytically ! ! A16 A(3,5,8) 115.2982 calculate D2E/DX2 analytically ! ! A17 A(3,5,10) 120.6526 calculate D2E/DX2 analytically ! ! A18 A(8,5,10) 124.0412 calculate D2E/DX2 analytically ! ! A19 A(2,8,5) 115.2068 calculate D2E/DX2 analytically ! ! A20 A(2,8,9) 121.461 calculate D2E/DX2 analytically ! ! A21 A(5,8,9) 123.3316 calculate D2E/DX2 analytically ! ! A22 A(8,9,13) 123.6744 calculate D2E/DX2 analytically ! ! A23 A(8,9,14) 123.4103 calculate D2E/DX2 analytically ! ! A24 A(13,9,14) 112.9115 calculate D2E/DX2 analytically ! ! A25 A(5,10,11) 123.517 calculate D2E/DX2 analytically ! ! A26 A(5,10,12) 123.4456 calculate D2E/DX2 analytically ! ! A27 A(11,10,12) 113.0373 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.6232 calculate D2E/DX2 analytically ! ! A29 A(3,16,15) 119.2194 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) 174.5873 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -26.8876 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,7) 2.3792 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,8) 160.9043 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.2336 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,18) -171.2759 calculate D2E/DX2 analytically ! ! D7 D(19,1,4,3) 172.058 calculate D2E/DX2 analytically ! ! D8 D(19,1,4,18) 1.0157 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,5) 23.6543 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,9) -156.0588 calculate D2E/DX2 analytically ! ! D11 D(7,2,8,5) -177.1129 calculate D2E/DX2 analytically ! ! D12 D(7,2,8,9) 3.174 calculate D2E/DX2 analytically ! ! D13 D(5,3,4,1) 29.3309 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,18) -159.7196 calculate D2E/DX2 analytically ! ! D15 D(6,3,4,1) -167.0505 calculate D2E/DX2 analytically ! ! D16 D(6,3,4,18) 3.899 calculate D2E/DX2 analytically ! ! D17 D(16,3,4,1) -65.9668 calculate D2E/DX2 analytically ! ! D18 D(16,3,4,18) 104.9827 calculate D2E/DX2 analytically ! ! D19 D(4,3,5,8) -30.6336 calculate D2E/DX2 analytically ! ! D20 D(4,3,5,10) 148.3737 calculate D2E/DX2 analytically ! ! D21 D(6,3,5,8) 165.1034 calculate D2E/DX2 analytically ! ! D22 D(6,3,5,10) -15.8894 calculate D2E/DX2 analytically ! ! D23 D(16,3,5,8) 68.427 calculate D2E/DX2 analytically ! ! D24 D(16,3,5,10) -112.5658 calculate D2E/DX2 analytically ! ! D25 D(4,3,16,15) 51.4249 calculate D2E/DX2 analytically ! ! D26 D(5,3,16,15) -68.6082 calculate D2E/DX2 analytically ! ! D27 D(6,3,16,15) 173.9436 calculate D2E/DX2 analytically ! ! D28 D(3,5,8,2) 4.1826 calculate D2E/DX2 analytically ! ! D29 D(3,5,8,9) -176.1103 calculate D2E/DX2 analytically ! ! D30 D(10,5,8,2) -174.7867 calculate D2E/DX2 analytically ! ! D31 D(10,5,8,9) 4.9204 calculate D2E/DX2 analytically ! ! D32 D(3,5,10,11) -178.267 calculate D2E/DX2 analytically ! ! D33 D(3,5,10,12) 1.5556 calculate D2E/DX2 analytically ! ! D34 D(8,5,10,11) 0.6498 calculate D2E/DX2 analytically ! ! D35 D(8,5,10,12) -179.5276 calculate D2E/DX2 analytically ! ! D36 D(2,8,9,13) 179.6606 calculate D2E/DX2 analytically ! ! D37 D(2,8,9,14) 0.4217 calculate D2E/DX2 analytically ! ! D38 D(5,8,9,13) -0.0287 calculate D2E/DX2 analytically ! ! D39 D(5,8,9,14) -179.2676 calculate D2E/DX2 analytically ! ! D40 D(17,15,16,3) -106.3462 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544975 -0.413392 1.735830 2 6 0 -0.196906 0.798300 1.155171 3 6 0 0.687833 -1.549420 0.016489 4 6 0 -0.094474 -1.622115 1.161345 5 6 0 1.555519 -0.360821 -0.207353 6 1 0 0.889848 -2.435726 -0.587770 7 1 0 -0.615537 1.728457 1.544253 8 6 0 1.046642 0.914806 0.365248 9 6 0 1.659560 2.095708 0.194540 10 6 0 2.716824 -0.477034 -0.865463 11 1 0 3.394808 0.348844 -1.030391 12 1 0 3.073812 -1.407389 -1.284025 13 1 0 2.570814 2.220896 -0.370116 14 1 0 1.297822 3.019842 0.618779 15 16 0 -1.417797 0.376510 -0.753706 16 8 0 -0.669305 -0.820410 -1.168877 17 8 0 -2.772894 0.471604 -0.308016 18 1 0 -0.475073 -2.572526 1.521946 19 1 0 -1.265629 -0.446591 2.555552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387989 0.000000 3 C 2.401356 2.755204 0.000000 4 C 1.412089 2.422590 1.388519 0.000000 5 C 2.861957 2.504202 1.488539 2.487302 0.000000 6 H 3.398186 3.831162 1.091548 2.165699 2.212027 7 H 2.151556 1.091708 3.844127 3.412397 3.485210 8 C 2.485126 1.477824 2.514515 2.893421 1.487969 9 C 3.678469 2.460193 3.776627 4.222980 2.491361 10 C 4.172542 3.768191 2.458588 3.650008 1.339867 11 H 4.873897 4.228369 3.468007 4.567655 2.136352 12 H 4.816968 4.638140 2.721104 4.007990 2.135356 13 H 4.591581 3.465624 4.232063 4.921165 2.778953 14 H 4.053492 2.730783 4.648977 4.876538 3.489668 15 S 2.753825 2.304841 2.955687 3.068079 3.111714 16 O 2.935718 2.871338 1.943803 2.530434 2.466899 17 O 3.150261 2.980496 4.020755 3.703595 4.408879 18 H 2.170828 3.402113 2.159976 1.085435 3.464883 19 H 1.091966 2.157079 3.388081 2.167320 3.949668 6 7 8 9 10 6 H 0.000000 7 H 4.914480 0.000000 8 C 3.486960 2.194293 0.000000 9 C 4.662442 2.670705 1.341395 0.000000 10 C 2.692848 4.666428 2.498274 2.976645 0.000000 11 H 3.771547 4.961350 2.789624 2.750105 1.081174 12 H 2.512359 5.607494 3.496014 4.056841 1.080831 13 H 4.955517 3.749685 2.137693 1.079301 2.746910 14 H 5.602269 2.486990 2.135075 1.079285 4.055204 15 S 3.641625 2.784241 2.759580 3.650335 4.223283 16 O 2.319028 3.722994 2.882531 3.973194 3.416993 17 O 4.684710 3.108821 3.903661 4.747307 5.598898 18 H 2.516470 4.303333 3.976814 5.301988 4.503223 19 H 4.299211 2.485191 3.463731 4.538105 5.250163 11 12 13 14 15 11 H 0.000000 12 H 1.803253 0.000000 13 H 2.149304 3.775274 0.000000 14 H 3.775095 5.135677 1.799093 0.000000 15 S 4.820631 4.861902 4.411113 4.030571 0.000000 16 O 4.231235 3.790611 4.515078 4.670421 1.471470 17 O 6.211074 6.218294 5.623085 4.891134 1.429674 18 H 5.479489 4.671788 5.986169 5.935776 3.842413 19 H 5.933918 5.873350 5.513013 4.726365 3.413480 16 17 18 19 16 O 0.000000 17 O 2.614472 0.000000 18 H 3.216856 4.230304 0.000000 19 H 3.790345 3.363771 2.492574 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571786 -0.375446 1.729648 2 6 0 -0.205023 0.822022 1.131258 3 6 0 0.679752 -1.554059 0.053035 4 6 0 -0.121455 -1.598503 1.186206 5 6 0 1.560116 -0.376552 -0.179747 6 1 0 0.884614 -2.453506 -0.530491 7 1 0 -0.622656 1.762704 1.495298 8 6 0 1.051968 0.913791 0.359560 9 6 0 1.676688 2.086537 0.175899 10 6 0 2.730948 -0.514257 -0.816483 11 1 0 3.417881 0.303171 -0.986398 12 1 0 3.087423 -1.455259 -1.210993 13 1 0 2.597872 2.193867 -0.376181 14 1 0 1.315325 3.021464 0.576128 15 16 0 -1.398202 0.372008 -0.788665 16 8 0 -0.652406 -0.838342 -1.168225 17 8 0 -2.759532 0.485878 -0.367024 18 1 0 -0.515171 -2.538815 1.558994 19 1 0 -1.305801 -0.387228 2.538025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590522 0.9421346 0.8589184 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.080519105588 -0.709489759303 3.268561661684 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 -0.387437289582 1.553395528967 2.137767430491 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 1.284545353213 -2.936745818948 0.100221371752 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 -0.229517153978 -3.020732931355 2.241604258639 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 2.948191497579 -0.711580817505 -0.339672611250 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 H6 Shell 6 S 6 bf 21 - 21 1.671677918402 -4.636455151702 -1.002482750199 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 H7 Shell 7 S 6 bf 22 - 22 -1.176649672951 3.331028500941 2.825703683647 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 C8 Shell 8 SP 6 bf 23 - 26 1.987931280822 1.726814148713 0.679470331811 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 C9 Shell 9 SP 6 bf 27 - 30 3.168482049778 3.942983106128 0.332400471628 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 C10 Shell 10 SP 6 bf 31 - 34 5.160744399081 -0.971805730199 -1.542929955706 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 H11 Shell 11 S 6 bf 35 - 35 6.458858424315 0.572910914716 -1.864022632155 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 H12 Shell 12 S 6 bf 36 - 36 5.834383497821 -2.750040832097 -2.288445998058 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 4.909266539256 4.145807806011 -0.710879635506 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.485603996599 5.709739288435 1.088723575355 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 -2.642218476286 0.702992930549 -1.490361563756 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 -1.232868864415 -1.584237076324 -2.207624979566 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 -5.214760178526 0.918176618064 -0.693573957327 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 -0.973532057971 -4.797665007187 2.946071154994 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 -2.467606869314 -0.731755100805 4.796171362874 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 347.7618950776 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:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_TS.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) = 0.644065630195E-02 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23367 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32247 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 1 1 C 1S 0.13050 -0.26552 -0.16749 0.38709 -0.13398 2 1PX 0.01133 -0.06621 -0.03451 0.02424 -0.00240 3 1PY 0.01379 0.00093 -0.01110 -0.04450 -0.13037 4 1PZ -0.05635 0.08341 0.03587 -0.05444 0.00743 5 2 C 1S 0.14405 -0.26349 -0.17426 0.14110 -0.34805 6 1PX -0.01458 -0.06247 -0.03114 -0.09309 -0.05649 7 1PY -0.04764 0.08563 0.03550 -0.13501 -0.03352 8 1PZ -0.03495 0.02212 -0.00342 0.08532 0.01380 9 3 C 1S 0.08924 -0.31014 -0.14158 0.10925 0.37114 10 1PX -0.02673 0.01369 -0.03190 -0.12448 0.05109 11 1PY 0.03927 -0.09045 -0.02805 -0.04168 0.01022 12 1PZ 0.01722 -0.04570 -0.04841 0.11696 -0.00380 13 4 C 1S 0.10123 -0.27312 -0.14402 0.35305 0.16302 14 1PX -0.00171 -0.03621 -0.02181 -0.02676 0.07560 15 1PY 0.04798 -0.09256 -0.04755 0.08848 -0.04915 16 1PZ -0.02356 0.05759 0.00839 0.00738 -0.09754 17 5 C 1S 0.07715 -0.33115 -0.20276 -0.31864 0.28881 18 1PX -0.03658 0.05968 -0.00519 -0.13757 0.07027 19 1PY 0.00483 -0.00401 -0.01203 -0.08995 -0.19272 20 1PZ 0.01454 -0.03320 -0.02214 0.06772 -0.07192 21 6 H 1S 0.02157 -0.09743 -0.04474 0.02223 0.17207 22 7 H 1S 0.04679 -0.07393 -0.06400 0.03670 -0.16197 23 8 C 1S 0.09589 -0.31218 -0.20571 -0.29257 -0.33512 24 1PX -0.03572 0.02286 -0.00694 -0.14016 0.05899 25 1PY -0.02632 0.06632 0.01798 -0.06304 -0.17932 26 1PZ 0.00355 -0.00082 -0.00965 0.08624 -0.06566 27 9 C 1S 0.02724 -0.13589 -0.11834 -0.31357 -0.33670 28 1PX -0.01406 0.03617 0.02340 0.02109 0.08534 29 1PY -0.01845 0.07560 0.05402 0.10386 0.07288 30 1PZ 0.00299 -0.00850 -0.00912 0.00721 -0.03917 31 10 C 1S 0.01831 -0.14980 -0.12291 -0.34722 0.30606 32 1PX -0.01550 0.07820 0.04869 0.08866 -0.09072 33 1PY 0.00215 -0.00973 -0.00984 -0.04356 -0.04503 34 1PZ 0.00751 -0.04282 -0.03231 -0.05185 0.03913 35 11 H 1S 0.00557 -0.05133 -0.04642 -0.15121 0.08966 36 12 H 1S 0.00530 -0.04990 -0.04145 -0.11962 0.14040 37 13 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10424 38 14 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14793 39 15 S 1S 0.60944 0.10620 0.10001 -0.04456 -0.02021 40 1PX -0.12712 -0.26913 0.26947 0.00180 -0.05261 41 1PY -0.16401 0.07761 -0.24154 0.01688 -0.02021 42 1PZ 0.06205 0.02615 -0.14683 0.04502 -0.02514 43 1D 0 -0.04559 -0.01301 -0.01205 0.00825 -0.00665 44 1D+1 -0.04293 -0.02578 0.00202 0.00744 -0.00661 45 1D-1 0.02214 -0.00054 0.02335 -0.00652 -0.00421 46 1D+2 0.03783 0.04199 -0.05624 -0.00152 0.00712 47 1D-2 -0.05140 0.00480 -0.04215 0.00734 -0.00320 48 16 O 1S 0.38060 -0.21633 0.61726 -0.07588 0.03557 49 1PX -0.12135 -0.03937 -0.10600 0.01916 0.03749 50 1PY 0.16577 -0.03560 0.17019 -0.03687 -0.03339 51 1PZ 0.08656 -0.05817 0.03302 0.02402 0.02382 52 17 O 1S 0.46267 0.40691 -0.38588 -0.02776 0.07626 53 1PX 0.25084 0.14059 -0.09904 -0.01003 0.00909 54 1PY -0.04843 -0.00705 -0.02097 0.00249 -0.00684 55 1PZ -0.07102 -0.05437 0.01862 0.01521 -0.01368 56 18 H 1S 0.02616 -0.07595 -0.04270 0.13012 0.06589 57 19 H 1S 0.03844 -0.07349 -0.05426 0.14774 -0.05679 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 1 1 C 1S 0.29092 0.27487 -0.05404 -0.15731 0.20189 2 1PX -0.03889 -0.05564 -0.02951 0.02267 -0.10865 3 1PY 0.18132 -0.22783 0.22436 -0.04598 0.08967 4 1PZ 0.02151 0.06793 -0.00060 -0.07959 0.08435 5 2 C 1S 0.27440 -0.24968 0.27634 0.03108 -0.13714 6 1PX -0.11088 -0.08294 -0.11755 -0.00699 -0.19290 7 1PY -0.09731 -0.06291 0.14272 0.07556 -0.14519 8 1PZ 0.10494 0.08885 0.10134 -0.12686 0.12191 9 3 C 1S -0.33715 -0.19088 0.25704 0.01045 0.12449 10 1PX 0.09982 -0.10035 0.00879 -0.02740 0.19027 11 1PY 0.07610 -0.08585 -0.18253 -0.07806 0.11417 12 1PZ -0.08858 0.09585 -0.09857 0.12718 -0.14077 13 4 C 1S -0.25411 0.31610 -0.10310 0.12727 -0.23286 14 1PX -0.10196 -0.13685 0.08783 0.03475 0.00723 15 1PY 0.12111 0.02046 -0.09796 -0.09382 0.15078 16 1PZ 0.15130 0.15806 -0.14990 -0.04454 0.01532 17 5 C 1S 0.11436 -0.15249 -0.23522 -0.09436 0.19072 18 1PX 0.19108 0.21739 0.07345 0.05182 -0.08653 19 1PY 0.01444 0.05180 -0.27501 -0.00464 -0.16355 20 1PZ -0.09952 -0.09088 -0.11060 -0.01133 -0.00700 21 6 H 1S -0.14884 -0.08235 0.24118 -0.00371 0.06486 22 7 H 1S 0.11844 -0.10620 0.24489 0.03016 -0.06851 23 8 C 1S -0.13671 -0.13257 -0.22265 -0.01144 -0.20527 24 1PX -0.08550 0.19024 -0.12506 -0.08283 0.15207 25 1PY -0.14357 0.18820 0.25557 0.04205 -0.01523 26 1PZ 0.03764 -0.06497 0.12041 0.01189 -0.10744 27 9 C 1S -0.31829 0.32230 0.18889 -0.03292 0.23911 28 1PX 0.02456 0.07424 -0.01265 -0.03136 0.14370 29 1PY 0.02427 0.04529 0.17899 0.01042 0.16591 30 1PZ -0.00798 -0.03195 0.03869 0.00526 -0.06509 31 10 C 1S 0.36804 0.26029 0.17633 0.10769 -0.22134 32 1PX -0.01918 0.08248 0.11022 0.07718 -0.20030 33 1PY 0.00185 0.03997 -0.12434 -0.01254 -0.03569 34 1PZ 0.01034 -0.03102 -0.08883 -0.03638 0.08849 35 11 H 1S 0.15700 0.17644 0.08392 0.07621 -0.19596 36 12 H 1S 0.16220 0.12232 0.18651 0.08043 -0.14876 37 13 H 1S -0.12580 0.20262 0.08859 -0.02820 0.20767 38 14 H 1S -0.14103 0.15067 0.19038 -0.00367 0.15954 39 15 S 1S 0.03621 -0.02965 -0.05022 0.48304 0.18346 40 1PX 0.03573 -0.03715 -0.00149 0.07597 0.00604 41 1PY 0.00529 -0.05085 0.02054 0.04414 0.00633 42 1PZ 0.02397 -0.05016 0.04851 0.00857 -0.00180 43 1D 0 0.00807 -0.00296 0.00464 0.00743 0.00293 44 1D+1 0.00347 -0.00692 0.00345 0.00858 -0.00189 45 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 46 1D+2 -0.00692 -0.00902 -0.00032 -0.01230 0.00126 47 1D-2 0.00058 -0.00461 0.00454 0.00296 -0.00176 48 16 O 1S -0.03827 0.04948 0.10083 -0.46687 -0.17063 49 1PX -0.03846 -0.07467 0.06039 -0.15658 -0.00900 50 1PY 0.04798 0.00619 -0.09030 0.24143 0.09264 51 1PZ -0.03249 -0.03576 0.01853 0.06531 0.03345 52 17 O 1S -0.07645 0.00478 0.03273 -0.46371 -0.18804 53 1PX 0.00414 -0.01109 -0.01141 0.22392 0.10931 54 1PY 0.00241 -0.01338 0.00990 -0.00799 -0.01128 55 1PZ 0.01258 -0.01123 0.02392 -0.05698 -0.02900 56 18 H 1S -0.12291 0.19087 -0.04565 0.08862 -0.18386 57 19 H 1S 0.15098 0.17476 -0.01387 -0.11611 0.17397 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 1 1 C 1S -0.03604 0.01083 -0.17099 -0.06862 0.00832 2 1PX 0.21682 -0.13290 0.10665 -0.15204 0.15639 3 1PY 0.05256 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-0.03902 43 1D 0 -0.00049 0.00585 0.00424 0.01046 -0.00126 44 1D+1 0.00697 0.00234 -0.00041 -0.00454 -0.00193 45 1D-1 -0.01288 -0.01429 0.01517 -0.03005 -0.01071 46 1D+2 0.00108 0.00133 -0.01897 0.02440 0.05890 47 1D-2 -0.00368 0.00880 -0.00338 -0.00577 0.03262 48 16 O 1S -0.02231 0.02099 0.01661 0.08216 0.25925 49 1PX 0.04844 0.04882 -0.10753 0.35972 0.10665 50 1PY 0.00069 -0.11719 0.04659 -0.12875 -0.44947 51 1PZ 0.12385 0.10711 -0.06721 0.28539 -0.21369 52 17 O 1S 0.05703 -0.07671 0.07432 -0.02906 -0.33216 53 1PX -0.03923 0.09260 -0.09427 0.14347 0.45376 54 1PY -0.01048 -0.00731 -0.00003 0.10517 0.06849 55 1PZ 0.05966 0.04844 0.02205 0.25010 -0.28045 56 18 H 1S -0.25814 -0.00496 0.17982 0.10769 -0.03725 57 19 H 1S -0.25734 0.07054 -0.19352 -0.01340 -0.12125 16 17 18 19 20 O O O O O Eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 1 1 C 1S 0.01958 -0.02956 0.03579 0.06214 0.00073 2 1PX 0.05711 -0.10382 0.16383 -0.04345 -0.13683 3 1PY 0.02881 -0.10247 0.04090 -0.09805 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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 H 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 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 0.853429 Mulliken charges: 1 1 C 0.003034 2 C -0.349593 3 C 0.122810 4 C -0.353731 5 C -0.008031 6 H 0.145131 7 H 0.171399 8 C 0.099427 9 C -0.400742 10 C -0.327613 11 H 0.160331 12 H 0.158195 13 H 0.161899 14 H 0.161322 15 S 1.189856 16 O -0.624152 17 O -0.628691 18 H 0.172578 19 H 0.146571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149605 2 C -0.178194 3 C 0.267941 4 C -0.181153 5 C -0.008031 8 C 0.099427 9 C -0.077521 10 C -0.009088 15 S 1.189856 16 O -0.624152 17 O -0.628691 APT charges: 1 1 C 0.309273 2 C -0.612143 3 C 0.338935 4 C -0.744369 5 C -0.023463 6 H 0.145206 7 H 0.185956 8 C 0.219074 9 C -0.519244 10 C -0.397984 11 H 0.166718 12 H 0.215840 13 H 0.170387 14 H 0.218233 15 S 1.275770 16 O -0.566446 17 O -0.762074 18 H 0.217035 19 H 0.163269 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472542 2 C -0.426187 3 C 0.484141 4 C -0.527334 5 C -0.023463 8 C 0.219074 9 C -0.130625 10 C -0.015426 15 S 1.275770 16 O -0.566446 17 O -0.762074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4728 Y= 0.3404 Z= 0.0833 Tot= 2.4975 N-N= 3.477618950776D+02 E-N=-6.237512289704D+02 KE=-3.449014823573D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170737 -0.928032 2 O -1.109373 -1.039645 3 O -1.070090 -0.910576 4 O -1.018436 -1.022802 5 O -0.994995 -1.003385 6 O -0.902406 -0.909160 7 O -0.850857 -0.862409 8 O -0.774922 -0.775801 9 O -0.749834 -0.639437 10 O -0.719566 -0.713598 11 O -0.636359 -0.628320 12 O -0.612127 -0.580058 13 O -0.603503 -0.608338 14 O -0.586165 -0.493919 15 O -0.547633 -0.401843 16 O -0.543868 -0.468383 17 O -0.528232 -0.520683 18 O -0.521182 -0.435111 19 O -0.514938 -0.520540 20 O -0.494123 -0.478171 21 O -0.473591 -0.384971 22 O -0.457192 -0.441308 23 O -0.444287 -0.383686 24 O -0.437599 -0.394239 25 O -0.426621 -0.333419 26 O -0.405897 -0.387241 27 O -0.375554 -0.363656 28 O -0.350529 -0.278926 29 O -0.314147 -0.337420 30 V -0.032863 -0.297194 31 V -0.015016 -0.161474 32 V 0.014978 -0.156357 33 V 0.024355 -0.268716 34 V 0.047546 -0.207652 35 V 0.079108 -0.202501 36 V 0.097069 -0.079945 37 V 0.130780 -0.220407 38 V 0.134648 -0.223524 39 V 0.148242 -0.239213 40 V 0.163232 -0.183424 41 V 0.169333 -0.213322 42 V 0.184618 -0.243096 43 V 0.193208 -0.210278 44 V 0.202719 -0.185518 45 V 0.207495 -0.241325 46 V 0.209041 -0.240922 47 V 0.211129 -0.227796 48 V 0.215964 -0.239377 49 V 0.219396 -0.240670 50 V 0.221909 -0.234902 51 V 0.226226 -0.247094 52 V 0.233675 -0.249043 53 V 0.269981 -0.070481 54 V 0.280108 -0.125985 55 V 0.285795 -0.105894 56 V 0.291403 -0.109241 57 V 0.322468 -0.042690 Total kinetic energy from orbitals=-3.449014823573D+01 Exact polarizability: 120.754 -11.410 119.321 -18.428 3.484 76.838 Approx polarizability: 95.264 -15.572 98.081 -20.917 3.371 65.966 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.4424 -2.2217 -1.5022 -0.4730 0.2008 0.2637 Low frequencies --- 0.5939 57.3848 91.8831 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2344064 41.3905476 34.4026487 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.4424 57.3848 91.8831 Red. masses -- 9.1960 3.7856 7.4141 Frc consts -- 1.1140 0.0073 0.0369 IR Inten -- 35.5138 0.1065 6.8368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 -0.03 0.06 0.01 -0.06 0.15 -0.10 2 6 0.20 0.01 0.32 -0.04 0.04 -0.03 0.03 0.11 -0.11 3 6 0.35 -0.17 0.37 0.02 0.01 0.08 -0.03 0.05 -0.01 4 6 0.07 -0.05 -0.04 0.02 0.04 0.08 -0.10 0.11 -0.06 5 6 0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 -0.01 0.01 6 1 0.28 -0.10 0.24 0.05 -0.03 0.14 -0.07 0.03 0.00 7 1 0.11 0.04 0.14 -0.07 0.05 -0.09 0.06 0.15 -0.15 8 6 0.01 -0.02 0.02 0.02 0.01 0.06 0.10 0.02 -0.01 9 6 -0.01 -0.01 -0.02 0.14 -0.02 0.25 0.25 -0.04 0.13 10 6 0.00 0.02 -0.02 -0.16 0.07 -0.27 0.06 -0.09 0.06 11 1 -0.08 0.05 -0.14 -0.22 0.09 -0.40 0.11 -0.13 0.07 12 1 0.04 0.02 0.03 -0.21 0.08 -0.34 0.01 -0.12 0.08 13 1 -0.05 0.00 -0.08 0.20 -0.03 0.35 0.33 -0.12 0.24 14 1 0.01 -0.01 0.01 0.18 -0.04 0.32 0.32 -0.02 0.13 15 16 -0.09 -0.04 -0.11 0.02 -0.05 -0.04 -0.11 0.01 0.00 16 8 -0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 0.16 -0.13 17 8 -0.02 0.04 -0.02 0.01 0.01 -0.08 -0.09 -0.41 0.20 18 1 -0.24 0.03 -0.12 0.06 0.05 0.14 -0.18 0.14 -0.07 19 1 -0.19 -0.05 -0.16 -0.06 0.08 -0.02 -0.10 0.20 -0.13 4 5 6 A A A Frequencies -- 145.7812 175.7900 223.0536 Red. masses -- 6.3131 10.7338 5.6747 Frc consts -- 0.0790 0.1954 0.1663 IR Inten -- 4.2279 6.3209 16.4675 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.09 0.20 -0.02 0.14 0.10 0.05 0.13 2 6 -0.01 0.01 -0.14 0.11 -0.02 0.10 0.19 0.08 0.29 3 6 0.06 0.04 -0.10 0.00 0.01 -0.04 -0.20 0.11 -0.16 4 6 0.13 0.02 -0.05 0.14 -0.01 0.06 -0.12 0.06 -0.10 5 6 0.06 0.04 -0.05 0.04 -0.02 -0.03 -0.10 0.08 -0.03 6 1 0.06 0.05 -0.13 -0.10 0.03 -0.11 -0.21 0.13 -0.20 7 1 -0.07 0.01 -0.19 0.16 -0.02 0.15 0.23 0.07 0.35 8 6 0.04 0.03 -0.05 0.06 -0.03 0.00 0.04 0.09 0.09 9 6 0.15 0.01 0.17 0.10 -0.05 -0.01 0.05 0.07 0.00 10 6 0.19 0.03 0.18 0.05 -0.07 -0.01 -0.06 0.01 0.06 11 1 0.24 0.02 0.33 0.09 -0.10 0.01 0.06 -0.06 0.22 12 1 0.26 0.03 0.25 0.00 -0.08 -0.02 -0.14 0.01 -0.01 13 1 0.23 0.01 0.30 0.08 -0.08 -0.06 -0.06 0.05 -0.19 14 1 0.16 -0.01 0.23 0.16 -0.04 0.02 0.18 0.07 0.11 15 16 -0.14 -0.10 -0.02 -0.13 0.07 0.12 0.04 -0.11 -0.05 16 8 -0.23 -0.17 0.06 0.03 0.16 0.14 -0.06 -0.16 -0.08 17 8 -0.09 0.22 0.04 -0.34 -0.12 -0.55 0.06 -0.06 -0.05 18 1 0.19 0.01 -0.01 0.19 -0.02 0.09 -0.21 0.07 -0.20 19 1 0.08 0.00 -0.08 0.33 -0.04 0.25 0.19 0.02 0.21 7 8 9 A A A Frequencies -- 261.7623 307.3411 329.2975 Red. masses -- 4.4657 12.7273 2.6943 Frc consts -- 0.1803 0.7083 0.1721 IR Inten -- 0.1906 57.4108 7.4897 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 -0.06 -0.03 -0.09 -0.02 0.01 -0.05 2 6 -0.07 -0.03 -0.03 0.01 0.00 -0.01 0.04 0.00 -0.02 3 6 -0.07 -0.01 -0.01 0.05 -0.05 0.02 0.04 0.04 0.01 4 6 0.19 -0.01 0.17 0.01 -0.04 -0.03 0.00 0.01 -0.04 5 6 -0.10 0.00 -0.07 -0.03 -0.01 -0.03 0.06 0.03 -0.01 6 1 -0.18 0.00 -0.06 0.05 -0.03 -0.02 0.06 0.03 0.01 7 1 -0.15 -0.04 -0.09 0.06 -0.01 0.08 0.05 0.00 -0.01 8 6 -0.10 0.00 -0.07 0.00 0.00 -0.01 0.07 0.04 -0.01 9 6 -0.06 0.00 0.11 0.06 -0.04 -0.05 -0.14 0.17 0.10 10 6 -0.04 -0.10 0.08 0.04 0.16 0.05 0.01 -0.24 -0.05 11 1 0.02 -0.15 0.10 -0.06 0.27 0.15 0.18 -0.42 -0.17 12 1 -0.05 -0.15 0.18 0.20 0.23 0.03 -0.22 -0.36 0.03 13 1 -0.03 0.05 0.17 0.04 -0.10 -0.10 -0.15 0.43 0.15 14 1 -0.06 -0.05 0.23 0.15 -0.01 -0.03 -0.37 0.05 0.18 15 16 0.01 0.08 -0.14 0.18 0.30 -0.02 0.03 0.01 0.04 16 8 -0.03 0.05 -0.11 -0.49 -0.25 0.21 -0.06 -0.03 0.01 17 8 0.05 -0.06 0.06 0.05 -0.35 -0.06 0.00 -0.03 -0.02 18 1 0.36 -0.02 0.34 -0.05 -0.04 -0.07 -0.04 0.01 -0.08 19 1 0.37 -0.01 0.33 -0.17 -0.05 -0.19 -0.07 0.02 -0.10 10 11 12 A A A Frequencies -- 340.1592 402.0477 429.1238 Red. masses -- 11.7710 2.5724 3.0364 Frc consts -- 0.8025 0.2450 0.3294 IR Inten -- 82.0573 0.1825 7.8707 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 2 6 -0.13 0.06 -0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 3 6 0.01 -0.08 0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 4 6 -0.02 0.07 -0.01 0.14 -0.06 0.03 0.03 0.03 0.03 5 6 -0.16 0.00 -0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 6 1 0.02 -0.11 0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 7 1 -0.12 0.09 -0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 8 6 -0.15 0.03 -0.21 -0.04 0.12 0.08 0.11 -0.04 0.19 9 6 0.03 -0.03 0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 10 6 -0.02 0.05 0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 11 1 -0.12 0.13 0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 12 1 0.19 0.04 0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 13 1 0.09 -0.06 0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 14 1 0.13 -0.04 0.19 0.35 0.13 -0.16 -0.27 0.09 -0.50 15 16 0.19 -0.09 0.37 0.01 -0.01 0.02 0.00 0.00 0.01 16 8 -0.13 0.00 -0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 17 8 0.04 0.01 -0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 18 1 -0.04 0.10 0.07 0.36 -0.11 0.13 0.05 0.01 0.02 19 1 0.17 0.11 0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 13 14 15 A A A Frequencies -- 454.9068 492.4383 550.1905 Red. masses -- 2.7984 3.6328 3.5549 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3015 3.6331 2.4776 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 2 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 3 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 4 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 5 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 6 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 7 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 8 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 9 6 0.08 0.08 -0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 10 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 11 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 12 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 13 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 14 1 0.07 0.15 -0.20 -0.16 0.05 0.11 -0.26 -0.01 -0.26 15 16 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 16 8 0.01 0.00 0.04 0.02 0.02 -0.03 0.04 0.02 0.10 17 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 18 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 19 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 16 17 18 A A A Frequencies -- 599.2491 604.6228 721.5818 Red. masses -- 1.1493 1.4052 3.4746 Frc consts -- 0.2432 0.3027 1.0659 IR Inten -- 6.5080 4.0104 4.1208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.02 -0.04 -0.03 0.04 0.00 0.00 -0.07 2 6 0.04 0.00 0.06 0.02 -0.06 0.00 0.03 0.05 0.06 3 6 -0.04 0.02 -0.03 0.01 0.03 0.06 -0.05 0.05 -0.01 4 6 0.03 0.00 0.02 -0.05 -0.03 0.03 0.03 -0.04 0.05 5 6 0.01 -0.01 0.00 -0.02 0.04 -0.09 0.16 -0.05 0.26 6 1 -0.08 0.03 -0.06 0.10 -0.02 0.16 -0.25 0.17 -0.26 7 1 0.12 0.00 0.14 0.08 -0.06 0.08 0.23 0.03 0.33 8 6 -0.02 0.00 -0.04 -0.02 0.02 -0.08 -0.18 0.03 -0.26 9 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 -0.03 0.03 10 6 0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.01 -0.04 11 1 -0.16 0.08 -0.30 0.32 -0.12 0.54 0.07 -0.03 0.03 12 1 0.18 -0.06 0.30 -0.22 0.11 -0.47 -0.21 0.08 -0.41 13 1 0.31 -0.08 0.51 0.22 -0.04 0.30 -0.04 -0.01 -0.02 14 1 -0.30 0.08 -0.45 -0.12 0.06 -0.24 0.21 -0.10 0.39 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 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.11 -0.02 0.07 -0.03 -0.05 -0.01 0.06 -0.04 0.08 19 1 -0.09 -0.02 -0.07 -0.01 0.02 0.06 -0.04 0.00 -0.10 19 20 21 A A A Frequencies -- 783.7432 824.2776 840.9442 Red. masses -- 1.3365 5.2223 3.0409 Frc consts -- 0.4837 2.0905 1.2670 IR Inten -- 115.6889 0.1227 1.2002 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 2 6 0.00 -0.02 0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 3 6 -0.02 0.01 0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 4 6 0.06 -0.02 0.03 0.11 0.27 -0.13 0.05 0.02 0.01 5 6 -0.01 -0.01 -0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 6 1 -0.40 0.14 -0.34 0.16 -0.19 0.04 0.21 0.22 0.02 7 1 -0.31 -0.01 -0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 8 6 -0.01 0.01 -0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 9 6 0.00 0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 10 6 0.00 0.00 -0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 11 1 0.02 0.00 0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 12 1 0.01 0.01 -0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 13 1 0.04 -0.01 0.05 0.11 0.30 0.06 -0.06 0.08 0.05 14 1 0.01 0.02 -0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 15 16 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 8 -0.03 0.07 0.06 0.00 0.01 0.02 0.01 -0.01 0.00 17 8 0.05 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 18 1 -0.41 0.04 -0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 19 1 -0.32 -0.04 -0.28 -0.27 -0.14 0.14 -0.07 0.14 -0.16 22 23 24 A A A Frequencies -- 863.5721 920.2208 945.9335 Red. masses -- 2.6212 1.4090 1.5571 Frc consts -- 1.1517 0.7030 0.8209 IR Inten -- 4.6650 4.4281 7.6725 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 2 6 -0.02 0.02 0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 3 6 0.01 -0.04 -0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 4 6 0.09 0.02 0.08 0.08 0.03 0.04 -0.02 0.02 0.01 5 6 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 6 1 0.04 -0.12 0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 7 1 0.05 -0.01 0.18 0.47 -0.01 0.55 0.16 -0.01 0.05 8 6 -0.01 0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 9 6 0.00 0.03 0.01 0.01 0.02 0.01 -0.02 0.01 0.02 10 6 0.01 -0.02 -0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 11 1 -0.02 0.02 0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 12 1 0.07 0.02 -0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 13 1 0.02 -0.04 0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 14 1 0.05 0.06 -0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 15 16 -0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 16 8 0.11 -0.18 -0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 17 8 -0.14 0.03 0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 18 1 -0.62 0.09 -0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 19 1 -0.34 -0.07 -0.31 0.27 0.01 0.27 -0.03 0.10 0.02 25 26 27 A A A Frequencies -- 950.0948 981.7890 988.0771 Red. masses -- 1.5577 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4857 13.3713 44.1594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 0.08 0.01 0.08 2 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 -0.05 0.00 -0.04 3 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 0.09 0.00 0.06 4 6 0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 0.01 -0.07 5 6 0.00 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.02 6 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 -0.37 0.20 -0.41 7 1 -0.19 0.03 0.00 0.20 -0.04 0.41 0.20 -0.01 0.28 8 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 0.01 9 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 0.02 -0.01 0.00 10 6 0.02 0.04 0.00 0.03 0.03 0.00 -0.02 -0.03 0.00 11 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 -0.09 0.07 0.14 12 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 0.12 0.04 -0.01 13 1 0.07 0.65 0.07 -0.03 0.20 -0.06 -0.03 0.09 -0.05 14 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 -0.10 -0.03 -0.04 15 16 0.00 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 0.00 16 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 0.02 -0.03 0.00 17 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 -0.03 0.01 0.01 18 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 0.36 -0.04 0.25 19 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 -0.35 -0.03 -0.31 28 29 30 A A A Frequencies -- 1026.0088 1039.1539 1137.3082 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1195 115.9668 13.2752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.04 0.10 2 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.07 0.00 3 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 5 6 0.01 -0.01 0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 6 1 0.03 0.00 0.01 -0.06 0.01 -0.03 0.48 0.25 -0.33 7 1 -0.06 0.00 -0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 8 6 -0.03 0.01 -0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 9 6 0.08 -0.02 0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 10 6 -0.02 0.01 -0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 11 1 0.10 -0.04 0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 12 1 0.09 -0.04 0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 13 1 -0.34 0.08 -0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 14 1 -0.33 0.11 -0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 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 0.00 -0.01 0.01 -0.01 -0.01 0.07 -0.22 -0.16 19 1 0.03 0.01 0.03 0.01 0.00 0.01 -0.10 0.14 0.06 31 32 33 A A A Frequencies -- 1146.7225 1160.5844 1182.5670 Red. masses -- 1.4846 11.2011 1.0783 Frc consts -- 1.1502 8.8892 0.8885 IR Inten -- 40.8261 201.0481 2.6765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 2 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 3 6 0.01 -0.07 -0.05 -0.09 0.00 -0.05 0.02 -0.01 -0.02 4 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 5 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 6 1 0.30 0.16 -0.28 0.33 0.07 0.00 -0.15 -0.14 0.11 7 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 8 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 9 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 10 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 11 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 12 1 0.20 0.07 -0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 13 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 14 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 15 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 16 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 17 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 18 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 19 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 34 35 36 A A A Frequencies -- 1244.5164 1305.5590 1328.9150 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.2999 15.3202 17.5540 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.05 0.00 0.02 -0.01 -0.03 2 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 0.02 -0.04 0.00 3 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 -0.01 0.02 0.03 4 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 0.04 -0.01 5 6 0.03 0.12 0.02 0.01 -0.06 -0.01 -0.04 -0.07 0.01 6 1 -0.43 -0.35 0.32 -0.11 -0.07 0.12 0.10 0.11 -0.07 7 1 0.47 0.33 -0.39 0.11 0.12 -0.10 0.12 0.05 -0.10 8 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 -0.07 0.01 0.04 9 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 10 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 0.01 0.02 11 1 -0.07 0.06 0.05 -0.18 0.19 0.13 0.33 -0.35 -0.25 12 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 0.36 0.22 -0.14 13 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 0.50 0.10 14 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 0.32 0.18 -0.17 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 0.03 0.01 -0.03 19 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 0.03 -0.01 -0.03 37 38 39 A A A Frequencies -- 1344.2639 1371.2659 1435.2543 Red. masses -- 1.3859 2.4109 4.2101 Frc consts -- 1.4755 2.6710 5.1098 IR Inten -- 5.1358 31.9771 6.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.03 0.02 0.04 -0.13 0.12 0.16 2 6 0.06 0.00 -0.04 -0.03 0.06 0.01 0.19 0.13 -0.17 3 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 0.16 0.13 -0.15 4 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 -0.23 0.01 5 6 0.04 0.06 -0.01 0.02 0.22 0.04 -0.03 -0.13 -0.01 6 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 -0.19 -0.21 0.19 7 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 -0.26 -0.19 0.27 8 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 -0.11 0.06 0.07 9 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 -0.01 -0.03 0.00 10 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 -0.01 0.01 0.01 11 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 0.05 -0.08 -0.05 12 1 -0.31 -0.21 0.12 0.37 0.24 -0.13 0.00 0.00 0.00 13 1 -0.03 0.45 0.10 -0.04 0.18 0.05 -0.03 0.12 0.04 14 1 0.32 0.15 -0.17 0.39 0.19 -0.19 0.01 0.00 -0.01 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 0.15 -0.15 -0.22 -0.02 -0.04 0.01 -0.24 0.04 0.32 19 1 0.02 -0.29 0.00 -0.03 0.03 0.03 -0.08 -0.44 0.14 40 41 42 A A A Frequencies -- 1500.0084 1604.9767 1763.8562 Red. masses -- 10.2225 8.7254 9.9427 Frc consts -- 13.5517 13.2425 18.2255 IR Inten -- 258.5504 48.7740 7.7340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.52 0.01 0.11 0.39 -0.17 -0.01 -0.02 0.00 2 6 -0.11 -0.29 0.03 -0.18 -0.34 0.19 -0.05 -0.02 0.04 3 6 -0.28 0.02 0.22 0.26 0.06 -0.29 0.00 -0.02 0.00 4 6 0.29 -0.28 -0.39 -0.23 -0.04 0.31 -0.02 0.01 0.02 5 6 0.03 0.01 0.00 0.01 -0.04 -0.01 0.26 -0.10 -0.16 6 1 -0.12 0.01 0.23 -0.04 -0.18 -0.02 0.06 0.00 -0.04 7 1 0.02 -0.20 0.17 0.12 -0.08 -0.08 0.09 0.08 -0.06 8 6 0.00 0.04 0.03 0.03 -0.03 -0.02 0.27 0.57 -0.07 9 6 0.02 -0.01 -0.02 0.04 0.06 -0.01 -0.23 -0.43 0.06 10 6 0.03 0.00 -0.02 -0.06 0.00 0.03 -0.21 0.03 0.11 11 1 -0.02 0.04 0.02 -0.02 -0.05 -0.02 -0.07 -0.10 0.02 12 1 0.00 -0.02 0.01 0.00 0.03 0.01 -0.07 0.09 0.05 13 1 0.01 0.05 -0.02 0.05 -0.03 -0.03 -0.22 -0.01 0.13 14 1 -0.02 -0.03 0.03 -0.03 0.02 0.02 0.08 -0.23 -0.09 15 16 -0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.08 -0.08 0.02 -0.01 0.00 0.00 -0.01 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 0.10 0.01 0.01 0.09 -0.28 -0.18 0.00 -0.01 0.01 19 1 0.06 0.09 0.05 0.12 -0.30 -0.09 0.00 0.01 0.03 43 44 45 A A A Frequencies -- 1768.2112 2723.4210 2729.5737 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0622 4.7830 4.8046 IR Inten -- 6.9917 37.0950 41.5819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 -0.05 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.54 -0.04 -0.30 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.09 0.05 -0.03 -0.03 0.13 0.09 0.00 -0.01 0.00 7 1 -0.05 0.00 0.03 -0.01 0.02 0.01 0.06 -0.14 -0.05 8 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.12 0.21 -0.04 -0.01 0.00 0.00 0.06 -0.04 -0.05 10 6 -0.44 0.05 0.24 0.02 0.08 0.01 0.00 0.01 0.00 11 1 -0.16 -0.22 0.04 -0.48 -0.51 0.13 -0.05 -0.05 0.01 12 1 -0.07 0.24 0.09 0.26 -0.56 -0.26 0.03 -0.06 -0.03 13 1 0.11 0.01 -0.07 0.06 0.01 -0.04 -0.61 -0.12 0.35 14 1 -0.08 0.09 0.07 0.02 -0.06 -0.02 -0.19 0.60 0.23 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 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 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 19 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 0.05 46 47 48 A A A Frequencies -- 2736.1269 2739.2899 2750.1066 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7347 4.7331 4.7824 IR Inten -- 101.5637 34.8893 135.0868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 0.05 0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.03 -0.06 -0.02 3 6 0.02 -0.06 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.18 0.79 0.51 0.03 -0.14 -0.09 0.01 -0.05 -0.03 7 1 -0.06 0.12 0.05 -0.18 0.40 0.15 -0.33 0.73 0.28 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.09 0.10 -0.03 -0.01 -0.01 0.00 -0.01 -0.01 0.00 12 1 -0.03 0.07 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.03 -0.01 0.02 -0.08 -0.02 0.05 -0.10 -0.02 0.06 14 1 -0.01 0.03 0.01 -0.02 0.08 0.03 0.00 0.02 0.01 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 -0.06 -0.14 0.06 -0.04 -0.08 0.04 0.07 0.18 -0.07 19 1 0.06 0.00 -0.06 0.57 0.01 -0.64 -0.31 -0.01 0.35 49 50 51 A A A Frequencies -- 2769.2563 2780.3015 2790.1359 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8554 4.8043 4.8355 IR Inten -- 205.4833 217.5331 151.8195 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.06 -0.03 0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.12 -0.08 0.01 -0.04 -0.02 0.01 -0.03 -0.02 7 1 -0.04 0.09 0.03 0.00 0.00 0.00 -0.02 0.05 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.05 0.01 10 6 0.01 0.00 0.00 -0.05 0.01 0.03 -0.02 0.00 0.01 11 1 -0.06 -0.08 0.02 0.39 0.46 -0.10 0.17 0.20 -0.04 12 1 -0.03 0.09 0.04 0.22 -0.58 -0.24 0.10 -0.25 -0.11 13 1 -0.03 0.00 0.02 -0.23 -0.03 0.14 0.53 0.06 -0.32 14 1 0.01 -0.02 -0.01 0.10 -0.26 -0.11 -0.22 0.58 0.25 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 -0.34 -0.82 0.33 -0.04 -0.09 0.04 -0.02 -0.06 0.02 19 1 -0.13 0.00 0.15 -0.01 0.00 0.01 -0.03 0.00 0.03 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 -- 1157.588721915.587522101.17884 X 0.99861 0.02359 -0.04717 Y -0.02257 0.99950 0.02197 Z 0.04766 -0.02087 0.99865 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55905 0.94213 0.85892 1 imaginary frequencies ignored. Zero-point vibrational energy 344899.2 (Joules/Mol) 82.43289 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.56 132.20 209.75 252.92 320.92 (Kelvin) 376.62 442.19 473.79 489.41 578.46 617.41 654.51 708.51 791.60 862.18 869.92 1038.19 1127.63 1185.95 1209.93 1242.49 1323.99 1360.99 1366.97 1412.57 1421.62 1476.20 1495.11 1636.33 1649.88 1669.82 1701.45 1790.58 1878.41 1912.01 1934.09 1972.94 2065.01 2158.17 2309.20 2537.79 2544.06 3918.39 3927.24 3936.67 3941.22 3956.79 3984.34 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.620 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.373 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103181D-43 -43.986401 -101.282432 Total V=0 0.273689D+17 16.437258 37.848185 Vib (Bot) 0.155983D-57 -57.806922 -133.105356 Vib (Bot) 1 0.359963D+01 0.556258 1.280832 Vib (Bot) 2 0.223694D+01 0.349654 0.805109 Vib (Bot) 3 0.139258D+01 0.143821 0.331161 Vib (Bot) 4 0.114420D+01 0.058503 0.134708 Vib (Bot) 5 0.885658D+00 -0.052734 -0.121425 Vib (Bot) 6 0.741371D+00 -0.129964 -0.299254 Vib (Bot) 7 0.616201D+00 -0.210278 -0.484183 Vib (Bot) 8 0.567654D+00 -0.245917 -0.566244 Vib (Bot) 9 0.545822D+00 -0.262949 -0.605462 Vib (Bot) 10 0.442656D+00 -0.353934 -0.814962 Vib (Bot) 11 0.406311D+00 -0.391141 -0.900636 Vib (Bot) 12 0.375467D+00 -0.425428 -0.979584 Vib (Bot) 13 0.335987D+00 -0.473678 -1.090683 Vib (Bot) 14 0.285181D+00 -0.544880 -1.254631 Vib (Bot) 15 0.249371D+00 -0.603155 -1.388815 Vib (Bot) 16 0.245789D+00 -0.609438 -1.403284 Vib (V=0) 0.413750D+03 2.616738 6.025261 Vib (V=0) 1 0.413419D+01 0.616391 1.419292 Vib (V=0) 2 0.279214D+01 0.445937 1.026808 Vib (V=0) 3 0.197962D+01 0.296583 0.682907 Vib (V=0) 4 0.174868D+01 0.242710 0.558861 Vib (V=0) 5 0.151705D+01 0.181000 0.416767 Vib (V=0) 6 0.139422D+01 0.144332 0.332336 Vib (V=0) 7 0.129354D+01 0.111779 0.257381 Vib (V=0) 8 0.125646D+01 0.099148 0.228298 Vib (V=0) 9 0.124022D+01 0.093498 0.215287 Vib (V=0) 10 0.116779D+01 0.067365 0.155114 Vib (V=0) 11 0.114427D+01 0.058530 0.134770 Vib (V=0) 12 0.112528D+01 0.051261 0.118032 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772691D+06 5.888006 13.557635 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003409 -0.000048568 0.000025476 2 6 -0.000018111 0.000035526 -0.000004214 3 6 0.000015266 -0.000001855 -0.000001474 4 6 0.000005429 0.000009345 0.000003717 5 6 -0.000013413 -0.000005657 0.000012427 6 1 -0.000005333 0.000007931 -0.000002264 7 1 0.000005359 0.000007605 0.000011073 8 6 0.000013115 0.000002458 -0.000012363 9 6 -0.000001469 -0.000001926 -0.000000651 10 6 -0.000000495 0.000000793 -0.000002797 11 1 0.000000028 -0.000000057 -0.000000266 12 1 0.000000059 -0.000000042 -0.000000176 13 1 0.000000263 0.000000116 -0.000000358 14 1 -0.000000137 0.000000459 -0.000000006 15 16 0.000001310 0.000016623 -0.000051803 16 8 0.000001082 -0.000020987 0.000004808 17 8 0.000005862 0.000000441 0.000020925 18 1 -0.000004192 -0.000000655 -0.000002370 19 1 -0.000001212 -0.000001550 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051803 RMS 0.000013206 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045263 RMS 0.000012561 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06417 0.00216 0.01086 0.01139 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06070 0.07778 0.07986 0.08517 0.08589 Eigenvalues --- 0.09254 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14867 0.16120 Eigenvalues --- 0.18473 0.22916 0.25904 0.26378 0.26833 Eigenvalues --- 0.26938 0.27184 0.27651 0.27936 0.28115 Eigenvalues --- 0.28708 0.36839 0.37732 0.39065 0.45015 Eigenvalues --- 0.49936 0.53992 0.61816 0.75673 0.76880 Eigenvalues --- 0.83766 Eigenvectors required to have negative eigenvalues: R9 R18 D2 D9 D4 1 0.77747 -0.21970 0.18902 -0.18255 0.16067 R2 R1 D13 R6 D19 1 0.15874 -0.15184 -0.14974 -0.14616 0.14250 Angle between quadratic step and forces= 57.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022583 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62292 0.00004 0.00000 0.00008 0.00008 2.62300 R2 2.66846 -0.00001 0.00000 -0.00003 -0.00003 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R5 2.79268 0.00002 0.00000 0.00002 0.00002 2.79270 R6 2.62392 0.00001 0.00000 0.00001 0.00001 2.62393 R7 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R8 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R9 3.67326 0.00001 0.00000 -0.00020 -0.00020 3.67305 R10 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R11 2.81185 0.00001 0.00000 -0.00001 -0.00001 2.81185 R12 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.78068 0.00000 0.00000 0.00005 0.00005 2.78073 R19 2.70169 0.00000 0.00000 0.00002 0.00002 2.70171 A1 2.09100 -0.00001 0.00000 0.00001 0.00001 2.09101 A2 2.10144 0.00000 0.00000 -0.00002 -0.00002 2.10142 A3 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A4 2.09271 0.00001 0.00000 -0.00002 -0.00002 2.09269 A5 2.09839 -0.00002 0.00000 -0.00001 -0.00001 2.09838 A6 2.03309 0.00001 0.00000 0.00000 0.00000 2.03309 A7 2.08772 -0.00001 0.00000 -0.00002 -0.00002 2.08770 A8 2.11554 -0.00001 0.00000 0.00003 0.00003 2.11557 A9 1.70023 0.00004 0.00000 0.00002 0.00002 1.70025 A10 2.04568 0.00001 0.00000 0.00001 0.00001 2.04569 A11 1.58660 -0.00001 0.00000 0.00012 0.00012 1.58672 A12 1.66710 -0.00002 0.00000 -0.00020 -0.00020 1.66690 A13 2.06051 0.00002 0.00000 0.00002 0.00002 2.06052 A14 2.09726 -0.00001 0.00000 -0.00001 -0.00001 2.09725 A15 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A16 2.01233 0.00000 0.00000 0.00004 0.00004 2.01237 A17 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10576 A18 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16491 A19 2.01074 0.00001 0.00000 -0.00001 -0.00001 2.01072 A20 2.11989 0.00000 0.00000 0.00001 0.00001 2.11991 A21 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A22 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A23 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A26 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24490 0.00001 0.00000 -0.00004 -0.00004 2.24486 A29 2.08077 0.00002 0.00000 0.00000 0.00000 2.08077 D1 3.04712 0.00001 0.00000 0.00014 0.00014 3.04726 D2 -0.46928 0.00000 0.00000 0.00004 0.00004 -0.46924 D3 0.04152 0.00001 0.00000 0.00018 0.00018 0.04170 D4 2.80831 0.00000 0.00000 0.00008 0.00008 2.80839 D5 -0.00408 0.00001 0.00000 0.00002 0.00002 -0.00406 D6 -2.98933 0.00000 0.00000 0.00013 0.00013 -2.98920 D7 3.00298 0.00001 0.00000 -0.00002 -0.00002 3.00296 D8 0.01773 0.00000 0.00000 0.00009 0.00009 0.01782 D9 0.41285 -0.00001 0.00000 -0.00010 -0.00010 0.41275 D10 -2.72374 0.00000 0.00000 -0.00015 -0.00015 -2.72388 D11 -3.09120 -0.00001 0.00000 -0.00020 -0.00020 -3.09140 D12 0.05540 0.00000 0.00000 -0.00025 -0.00025 0.05515 D13 0.51192 0.00000 0.00000 -0.00003 -0.00003 0.51189 D14 -2.78763 0.00000 0.00000 -0.00014 -0.00014 -2.78777 D15 -2.91558 0.00000 0.00000 0.00005 0.00005 -2.91553 D16 0.06805 0.00000 0.00000 -0.00007 -0.00007 0.06798 D17 -1.15134 -0.00001 0.00000 -0.00017 -0.00017 -1.15151 D18 1.83229 0.00000 0.00000 -0.00029 -0.00029 1.83201 D19 -0.53466 0.00000 0.00000 -0.00004 -0.00004 -0.53469 D20 2.58961 0.00000 0.00000 0.00006 0.00006 2.58967 D21 2.88160 0.00000 0.00000 -0.00011 -0.00011 2.88149 D22 -0.27732 0.00000 0.00000 -0.00002 -0.00002 -0.27734 D23 1.19428 0.00003 0.00000 0.00005 0.00005 1.19433 D24 -1.96464 0.00003 0.00000 0.00014 0.00014 -1.96450 D25 0.89753 0.00003 0.00000 0.00060 0.00060 0.89814 D26 -1.19744 0.00004 0.00000 0.00060 0.00060 -1.19683 D27 3.03589 0.00002 0.00000 0.00059 0.00059 3.03648 D28 0.07300 0.00001 0.00000 0.00009 0.00009 0.07309 D29 -3.07370 0.00000 0.00000 0.00014 0.00014 -3.07357 D30 -3.05060 0.00001 0.00000 -0.00001 -0.00001 -3.05061 D31 0.08588 0.00000 0.00000 0.00004 0.00004 0.08592 D32 -3.11135 0.00000 0.00000 -0.00004 -0.00004 -3.11138 D33 0.02715 0.00000 0.00000 -0.00006 -0.00006 0.02709 D34 0.01134 0.00000 0.00000 0.00006 0.00006 0.01140 D35 -3.13335 0.00000 0.00000 0.00004 0.00004 -3.13331 D36 3.13567 0.00000 0.00000 0.00004 0.00004 3.13571 D37 0.00736 0.00000 0.00000 0.00004 0.00004 0.00740 D38 -0.00050 0.00000 0.00000 -0.00001 -0.00001 -0.00051 D39 -3.12881 0.00000 0.00000 -0.00001 -0.00001 -3.12882 D40 -1.85609 0.00005 0.00000 0.00022 0.00022 -1.85587 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000988 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-4.155774D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,19) 1.092 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,5) 1.4885 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0915 -DE/DX = 0.0 ! ! R9 R(3,16) 1.9438 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0854 -DE/DX = 0.0 ! ! R11 R(5,8) 1.488 -DE/DX = 0.0 ! ! R12 R(5,10) 1.3399 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3414 -DE/DX = 0.0 ! ! R14 R(9,13) 1.0793 -DE/DX = 0.0 ! ! R15 R(9,14) 1.0793 -DE/DX = 0.0 ! ! R16 R(10,11) 1.0812 -DE/DX = 0.0 ! ! R17 R(10,12) 1.0808 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8055 -DE/DX = 0.0 ! ! A2 A(2,1,19) 120.4035 -DE/DX = 0.0 ! ! A3 A(4,1,19) 119.3358 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.9034 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.2287 -DE/DX = 0.0 ! ! A6 A(7,2,8) 116.4877 -DE/DX = 0.0 ! ! A7 A(4,3,5) 119.6178 -DE/DX = 0.0 ! ! A8 A(4,3,6) 121.2113 -DE/DX = 0.0 ! ! A9 A(4,3,16) 97.4161 -DE/DX = 0.0 ! ! A10 A(5,3,6) 117.2087 -DE/DX = 0.0 ! ! A11 A(5,3,16) 90.9057 -DE/DX = 0.0 ! ! A12 A(6,3,16) 95.5179 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0584 -DE/DX = 0.0 ! ! A14 A(1,4,18) 120.1641 -DE/DX = 0.0 ! ! A15 A(3,4,18) 121.1524 -DE/DX = 0.0 ! ! A16 A(3,5,8) 115.2982 -DE/DX = 0.0 ! ! A17 A(3,5,10) 120.6526 -DE/DX = 0.0 ! ! A18 A(8,5,10) 124.0412 -DE/DX = 0.0 ! ! A19 A(2,8,5) 115.2068 -DE/DX = 0.0 ! ! A20 A(2,8,9) 121.461 -DE/DX = 0.0 ! ! A21 A(5,8,9) 123.3316 -DE/DX = 0.0 ! ! A22 A(8,9,13) 123.6744 -DE/DX = 0.0 ! ! A23 A(8,9,14) 123.4103 -DE/DX = 0.0 ! ! A24 A(13,9,14) 112.9115 -DE/DX = 0.0 ! ! A25 A(5,10,11) 123.517 -DE/DX = 0.0 ! ! A26 A(5,10,12) 123.4456 -DE/DX = 0.0 ! ! A27 A(11,10,12) 113.0373 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.6232 -DE/DX = 0.0 ! ! A29 A(3,16,15) 119.2194 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) 174.5873 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -26.8876 -DE/DX = 0.0 ! ! D3 D(19,1,2,7) 2.3792 -DE/DX = 0.0 ! ! D4 D(19,1,2,8) 160.9043 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.2336 -DE/DX = 0.0 ! ! D6 D(2,1,4,18) -171.2759 -DE/DX = 0.0 ! ! D7 D(19,1,4,3) 172.058 -DE/DX = 0.0 ! ! D8 D(19,1,4,18) 1.0157 -DE/DX = 0.0 ! ! D9 D(1,2,8,5) 23.6543 -DE/DX = 0.0 ! ! D10 D(1,2,8,9) -156.0588 -DE/DX = 0.0 ! ! D11 D(7,2,8,5) -177.1129 -DE/DX = 0.0 ! ! D12 D(7,2,8,9) 3.174 -DE/DX = 0.0 ! ! D13 D(5,3,4,1) 29.3309 -DE/DX = 0.0 ! ! D14 D(5,3,4,18) -159.7196 -DE/DX = 0.0 ! ! D15 D(6,3,4,1) -167.0505 -DE/DX = 0.0 ! ! D16 D(6,3,4,18) 3.899 -DE/DX = 0.0 ! ! D17 D(16,3,4,1) -65.9668 -DE/DX = 0.0 ! ! D18 D(16,3,4,18) 104.9827 -DE/DX = 0.0 ! ! D19 D(4,3,5,8) -30.6336 -DE/DX = 0.0 ! ! D20 D(4,3,5,10) 148.3737 -DE/DX = 0.0 ! ! D21 D(6,3,5,8) 165.1034 -DE/DX = 0.0 ! ! D22 D(6,3,5,10) -15.8894 -DE/DX = 0.0 ! ! D23 D(16,3,5,8) 68.427 -DE/DX = 0.0 ! ! D24 D(16,3,5,10) -112.5658 -DE/DX = 0.0 ! ! D25 D(4,3,16,15) 51.4249 -DE/DX = 0.0 ! ! D26 D(5,3,16,15) -68.6082 -DE/DX = 0.0 ! ! D27 D(6,3,16,15) 173.9436 -DE/DX = 0.0 ! ! D28 D(3,5,8,2) 4.1826 -DE/DX = 0.0 ! ! D29 D(3,5,8,9) -176.1103 -DE/DX = 0.0 ! ! D30 D(10,5,8,2) -174.7867 -DE/DX = 0.0 ! ! D31 D(10,5,8,9) 4.9204 -DE/DX = 0.0 ! ! D32 D(3,5,10,11) -178.267 -DE/DX = 0.0 ! ! D33 D(3,5,10,12) 1.5556 -DE/DX = 0.0 ! ! D34 D(8,5,10,11) 0.6498 -DE/DX = 0.0 ! ! D35 D(8,5,10,12) -179.5276 -DE/DX = 0.0 ! ! D36 D(2,8,9,13) 179.6606 -DE/DX = 0.0 ! ! D37 D(2,8,9,14) 0.4217 -DE/DX = 0.0 ! ! D38 D(5,8,9,13) -0.0287 -DE/DX = 0.0 ! ! D39 D(5,8,9,14) -179.2676 -DE/DX = 0.0 ! ! D40 D(17,15,16,3) -106.3462 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RPM6|ZDO|C8H8O2S1|LO915|14-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||in t endo TS||0,1|C,-0.5449750977,-0.4133915999,1.735829926|C,-0.19690638 42,0.7983004463,1.155170867|C,0.687833029,-1.5494195576,0.0164887257|C ,-0.0944736954,-1.6221150719,1.161345326|C,1.5555185982,-0.3608212426, -0.2073529783|H,0.8898478975,-2.4357255744,-0.5877696023|H,-0.61553714 58,1.7284565106,1.5442530757|C,1.046642244,0.9148059194,0.3652479718|C ,1.6595604642,2.095708489,0.1945403028|C,2.7168241022,-0.477033838,-0. 8654631137|H,3.3948078264,0.3488437937,-1.0303911692|H,3.0738123779,-1 .407389177,-1.2840253794|H,2.5708140353,2.2208959339,-0.3701155141|H,1 .297822132,3.0198416009,0.6187794498|S,-1.4177971976,0.3765103905,-0.7 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 13:36:58 2018.