Entering Link 1 = C:\G09W\l1.exe PID= 13328. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\TS PM6 Exo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.74303 -1.09888 -0.46891 C 1.60161 -1.54952 0.10507 C 0.60027 -0.63073 0.64123 C 0.86733 0.79664 0.52591 C 2.09734 1.21797 -0.13044 C 2.99975 0.31958 -0.59417 H -1.2358 -0.55187 1.78477 H 3.49758 -1.78592 -0.85217 H 1.39909 -2.61499 0.20439 C -0.60305 -1.10345 1.10005 C -0.0899 1.7211 0.87406 H 2.26838 2.29104 -0.22311 H 3.92775 0.63059 -1.06811 H -0.00264 2.7668 0.60065 S -1.98718 -0.1552 -0.61606 O -1.4501 1.19525 -0.51164 O -3.25359 -0.65221 -0.1865 H -0.88489 1.5247 1.5852 H -0.84343 -2.15769 1.09358 Add virtual bond connecting atoms O16 and C11 Dist= 3.80D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3548 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4469 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4609 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4567 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4564 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3756 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3552 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0813 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0844 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0117 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0846 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4571 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4267 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8136 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.501 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6854 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5858 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3812 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0227 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4858 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4808 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6634 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2918 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.725 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4866 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6551 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0905 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2505 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.14 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0028 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8571 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.2514 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.9339 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.7384 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.8896 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 96.9213 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.6652 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 97.6318 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.5118 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 84.7615 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.94 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 122.7427 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1839 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9807 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8689 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0721 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2744 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6208 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7763 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3285 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5455 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6776 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.3924 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.4754 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.9281 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.8832 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1177 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.1625 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 159.3585 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 0.8435 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.8012 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 173.6838 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8526 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.8555 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.8276 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.8804 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.5004 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -63.0212 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 25.2796 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.2781 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 108.7573 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -162.9419 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.2695 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8394 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4678 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4232 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 57.4137 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -179.0005 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) -65.9273 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 102.7095 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.743033 -1.098883 -0.468911 2 6 0 1.601613 -1.549518 0.105068 3 6 0 0.600271 -0.630732 0.641226 4 6 0 0.867332 0.796635 0.525914 5 6 0 2.097337 1.217966 -0.130441 6 6 0 2.999753 0.319577 -0.594172 7 1 0 -1.235804 -0.551870 1.784772 8 1 0 3.497579 -1.785919 -0.852170 9 1 0 1.399094 -2.614987 0.204390 10 6 0 -0.603054 -1.103447 1.100053 11 6 0 -0.089902 1.721099 0.874063 12 1 0 2.268382 2.291038 -0.223110 13 1 0 3.927748 0.630589 -1.068105 14 1 0 -0.002640 2.766801 0.600646 15 16 0 -1.987178 -0.155198 -0.616055 16 8 0 -1.450096 1.195245 -0.511639 17 8 0 -3.253590 -0.652205 -0.186502 18 1 0 -0.884894 1.524700 1.585197 19 1 0 -0.843428 -2.157695 1.093583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354756 0.000000 3 C 2.458251 1.460931 0.000000 4 C 2.846211 2.494136 1.456707 0.000000 5 C 2.428842 2.821378 2.500872 1.456446 0.000000 6 C 1.446936 2.436647 2.861260 2.455483 1.355177 7 H 4.605372 3.444944 2.164506 2.797565 4.232043 8 H 1.090067 2.137025 3.458191 3.935340 3.391887 9 H 2.134965 1.089084 2.183166 3.467753 3.910394 10 C 3.695669 2.459579 1.371850 2.470219 3.767650 11 C 4.216800 3.761584 2.462044 1.375550 2.458899 12 H 3.431804 3.911797 3.473674 2.181105 1.090563 13 H 2.180288 3.397073 3.947765 3.454651 2.138838 14 H 4.860677 4.631397 3.450852 2.154992 2.709849 15 S 4.825670 3.917087 2.915781 3.218432 4.336434 16 O 4.779872 4.150540 2.977800 2.570190 3.567928 17 O 6.019864 4.946027 3.941807 4.425909 5.668607 18 H 4.925891 4.221885 2.782568 2.173121 3.454157 19 H 4.052798 2.706523 2.149537 3.460782 4.641274 6 7 8 9 10 6 C 0.000000 7 H 4.935457 0.000000 8 H 2.178877 5.557090 0.000000 9 H 3.436783 3.700912 2.491448 0.000000 10 C 4.227956 1.083259 4.592617 2.663750 0.000000 11 C 3.696748 2.703492 5.305570 4.633272 2.879663 12 H 2.135240 4.938931 4.304442 5.000750 4.638797 13 H 1.087435 6.016593 2.463977 4.306634 5.313752 14 H 4.053500 3.733152 5.923636 5.575439 3.948256 15 S 5.009528 2.546739 5.726915 4.265036 2.400000 16 O 4.535941 2.893412 5.786431 4.811284 2.932408 17 O 6.341518 2.822667 6.877987 5.064857 2.980635 18 H 4.614375 2.115446 6.008912 4.925468 2.687370 19 H 4.873955 1.791752 4.771636 2.455338 1.081323 11 12 13 14 15 11 C 0.000000 12 H 2.662728 0.000000 13 H 4.593772 2.494915 0.000000 14 H 1.084373 2.462207 4.774524 0.000000 15 S 3.056239 4.924253 5.983992 3.735884 0.000000 16 O 2.011671 3.887299 5.435963 2.408754 1.457071 17 O 4.094666 6.257491 7.348088 4.783083 1.426650 18 H 1.084572 3.714889 5.567851 1.813981 2.980369 19 H 3.957402 5.586436 5.933932 5.020017 2.870718 16 17 18 19 16 O 0.000000 17 O 2.602187 0.000000 18 H 2.196523 3.672677 0.000000 19 H 3.766562 3.116729 3.715298 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.743033 -1.098883 -0.468911 2 6 0 1.601613 -1.549518 0.105068 3 6 0 0.600271 -0.630732 0.641226 4 6 0 0.867332 0.796635 0.525914 5 6 0 2.097337 1.217966 -0.130441 6 6 0 2.999753 0.319577 -0.594172 7 1 0 -1.235804 -0.551870 1.784772 8 1 0 3.497579 -1.785919 -0.852170 9 1 0 1.399094 -2.614987 0.204390 10 6 0 -0.603054 -1.103447 1.100053 11 6 0 -0.089902 1.721099 0.874063 12 1 0 2.268382 2.291038 -0.223110 13 1 0 3.927748 0.630589 -1.068105 14 1 0 -0.002640 2.766801 0.600646 15 16 0 -1.987178 -0.155198 -0.616055 16 8 0 -1.450096 1.195245 -0.511639 17 8 0 -3.253590 -0.652205 -0.186502 18 1 0 -0.884894 1.524700 1.585197 19 1 0 -0.843428 -2.157695 1.093583 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0119615 0.6905764 0.5925114 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.183581274451 -2.076587455459 -0.886113263327 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.026610116761 -2.928164305100 0.198549852701 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 1.134347879843 -1.191910490160 1.211741636657 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.639019888373 1.505422257573 0.993833536821 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 3.963392438466 2.301622581444 -0.246497659129 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.668711625929 0.603913500577 -1.122822248458 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.335331037454 -1.042883090842 3.372730397013 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.609466637582 -3.374897263698 -1.610367811290 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.643904776234 -4.941608938362 0.386241231671 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.139606771903 -2.085212498984 2.078799009030 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.169890308841 3.252405941892 1.651739800259 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.286620537928 4.329434799357 -0.421616690137 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 7.422367997622 1.191641097098 -2.018425823795 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 -0.004989131242 5.228496347198 1.135056550184 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.755222160355 -0.293281721137 -1.164175125424 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 -2.740284404031 2.258685760459 -0.966857481533 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 -6.148393962226 -1.232488963468 -0.352437595865 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.672207447104 2.881265539894 2.995588304043 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.593847696308 -4.077452519081 2.066572480950 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 337.4134642917 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) = -0.354969483675E-02 A.U. after 22 cycles NFock= 21 Conv=0.72D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=8.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.50D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=2.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.97D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.61D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.82D-09 Max=5.04D-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 -- -1.17054 -1.10102 -1.08288 -1.01669 -0.99035 Alpha occ. eigenvalues -- -0.90401 -0.84750 -0.77471 -0.75016 -0.71699 Alpha occ. eigenvalues -- -0.63546 -0.61223 -0.59195 -0.56512 -0.54677 Alpha occ. eigenvalues -- -0.54127 -0.52952 -0.51839 -0.51241 -0.49642 Alpha occ. eigenvalues -- -0.48096 -0.45678 -0.44723 -0.43497 -0.42966 Alpha occ. eigenvalues -- -0.39944 -0.37794 -0.34500 -0.31068 Alpha virt. eigenvalues -- -0.03535 -0.01709 0.02068 0.03131 0.04147 Alpha virt. eigenvalues -- 0.08928 0.10014 0.14085 0.14220 0.15892 Alpha virt. eigenvalues -- 0.16775 0.18108 0.18673 0.19129 0.20465 Alpha virt. eigenvalues -- 0.20636 0.20993 0.21163 0.21425 0.22148 Alpha virt. eigenvalues -- 0.22322 0.22464 0.23694 0.27538 0.28495 Alpha virt. eigenvalues -- 0.29049 0.29646 0.32727 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17054 -1.10102 -1.08288 -1.01669 -0.99035 1 1 C 1S 0.00672 0.27142 -0.19577 0.37667 -0.14220 2 1PX -0.00463 -0.07940 0.04675 -0.01841 0.09301 3 1PY 0.00184 0.05810 -0.03866 0.06073 0.10506 4 1PZ 0.00200 0.03997 -0.02424 0.00974 -0.04612 5 2 C 1S 0.01758 0.29509 -0.18413 0.15733 -0.36705 6 1PX -0.00927 0.00435 -0.02411 0.15993 0.04970 7 1PY 0.00754 0.10710 -0.05862 0.02014 -0.01233 8 1PZ 0.00306 -0.00249 0.01013 -0.07925 -0.02423 9 3 C 1S 0.06086 0.37283 -0.14850 -0.26530 -0.32679 10 1PX -0.02726 0.03602 -0.05376 0.15133 0.04134 11 1PY 0.00747 0.04706 -0.00046 -0.07066 0.18957 12 1PZ -0.00136 -0.03212 0.02124 -0.06517 -0.00494 13 4 C 1S 0.04322 0.37606 -0.13421 -0.29913 0.26833 14 1PX -0.02022 0.00877 -0.05653 0.17279 0.04845 15 1PY -0.01094 -0.05473 0.03375 -0.02651 0.20876 16 1PZ 0.00163 -0.02337 0.01854 -0.07391 -0.03527 17 5 C 1S 0.01053 0.29746 -0.17779 0.12158 0.39315 18 1PX -0.00650 -0.03368 -0.00557 0.14292 -0.02208 19 1PY -0.00442 -0.09694 0.06345 -0.08641 0.00373 20 1PZ 0.00226 0.01598 0.00041 -0.07159 0.01150 21 6 C 1S 0.00563 0.26638 -0.19066 0.35397 0.20021 22 1PX -0.00408 -0.09465 0.05659 -0.03575 -0.05548 23 1PY -0.00082 -0.02117 0.01815 -0.06302 0.12987 24 1PZ 0.00173 0.04787 -0.02944 0.01837 0.02890 25 7 H 1S 0.05112 0.06323 -0.01234 -0.13418 -0.09716 26 8 H 1S 0.00115 0.07793 -0.06035 0.14537 -0.05814 27 9 H 1S 0.00668 0.08983 -0.05661 0.04230 -0.16923 28 10 C 1S 0.08315 0.17250 -0.04873 -0.29273 -0.31264 29 1PX -0.01451 0.08825 -0.03038 -0.06960 -0.10599 30 1PY 0.02660 0.04813 0.00240 -0.06647 0.00955 31 1PZ -0.02419 -0.03442 0.00902 0.01743 0.04123 32 11 C 1S 0.03768 0.20519 -0.01384 -0.36004 0.29295 33 1PX -0.00857 0.05303 -0.04571 -0.05238 0.08760 34 1PY -0.02380 -0.07831 0.00672 0.08614 -0.01031 35 1PZ -0.00509 -0.03047 -0.00597 0.00483 -0.03618 36 12 H 1S 0.00295 0.09287 -0.05373 0.02524 0.18136 37 13 H 1S 0.00086 0.07540 -0.05791 0.13453 0.08082 38 14 H 1S 0.00864 0.06910 -0.00491 -0.12750 0.13989 39 15 S 1S 0.62271 -0.02214 0.04962 0.03730 -0.00959 40 1PX -0.15836 0.18132 0.26833 -0.00477 -0.03723 41 1PY 0.11490 0.13054 0.30910 0.08858 0.01622 42 1PZ 0.12425 -0.01033 -0.04415 -0.04297 -0.01242 43 1D 0 -0.05527 0.00169 -0.01130 -0.01095 -0.00263 44 1D+1 -0.02848 0.01876 0.02615 -0.00235 -0.00435 45 1D-1 -0.00800 0.00939 0.01659 0.00111 0.00205 46 1D+2 0.00711 -0.03131 -0.06798 -0.01771 0.00370 47 1D-2 0.07651 -0.00437 0.00906 0.01033 0.00576 48 16 O 1S 0.39634 0.24284 0.57748 0.14447 0.03206 49 1PX -0.10529 0.01447 -0.05179 -0.06955 0.02163 50 1PY -0.20999 -0.06623 -0.16955 -0.05150 0.01744 51 1PZ 0.00886 0.01522 -0.01428 -0.05320 0.01929 52 17 O 1S 0.48762 -0.28550 -0.46265 -0.03820 0.04931 53 1PX 0.23838 -0.08373 -0.12472 -0.01048 0.00354 54 1PY 0.12036 -0.02741 -0.02285 0.01162 0.00925 55 1PZ -0.06738 0.03631 0.04721 -0.00850 -0.00825 56 18 H 1S 0.02983 0.08140 0.00988 -0.15852 0.08906 57 19 H 1S 0.02998 0.05241 -0.02383 -0.09766 -0.13974 6 7 8 9 10 O O O O O Eigenvalues -- -0.90401 -0.84750 -0.77471 -0.75016 -0.71699 1 1 C 1S 0.31495 0.25707 0.11404 0.12909 -0.20313 2 1PX -0.07858 0.18193 0.14358 -0.00390 -0.05628 3 1PY -0.16095 0.09770 0.16804 -0.11856 0.13229 4 1PZ 0.03922 -0.09390 -0.07070 -0.00083 0.02814 5 2 C 1S 0.26635 -0.21121 -0.29874 -0.02222 0.13316 6 1PX 0.18115 0.11276 0.03018 0.15030 -0.20525 7 1PY -0.02955 -0.04753 0.19733 -0.05530 0.03323 8 1PZ -0.08989 -0.06238 -0.01087 -0.08367 0.10209 9 3 C 1S -0.15890 -0.15916 0.18828 -0.16575 0.14078 10 1PX 0.14389 -0.23955 0.01300 -0.05185 0.11295 11 1PY 0.04293 -0.04295 0.32308 0.06607 -0.11389 12 1PZ -0.05953 0.10739 0.00536 0.00226 -0.07532 13 4 C 1S 0.09337 -0.20979 0.23488 0.11407 -0.16829 14 1PX -0.14951 -0.18219 -0.09599 0.07605 -0.12723 15 1PY 0.13255 0.10151 -0.27755 0.10549 -0.06949 16 1PZ 0.06505 0.08388 0.05834 -0.02826 0.07225 17 5 C 1S -0.29868 -0.16636 -0.28008 0.08570 -0.11159 18 1PX -0.13818 0.16404 -0.07048 -0.13456 0.20844 19 1PY 0.04447 -0.01942 -0.18646 0.06451 -0.06102 20 1PZ 0.06819 -0.08898 0.03946 0.07317 -0.10854 21 6 C 1S -0.24371 0.31751 0.09061 -0.15513 0.20005 22 1PX 0.04203 0.12913 0.06646 -0.04912 0.07534 23 1PY -0.20935 -0.12662 -0.22992 -0.05075 0.11551 24 1PZ -0.02294 -0.06831 -0.03329 0.02549 -0.03929 25 7 H 1S -0.12615 0.21319 -0.07170 0.10350 -0.18414 26 8 H 1S 0.15942 0.17231 0.06285 0.10170 -0.17465 27 9 H 1S 0.11155 -0.08111 -0.25470 0.00104 0.06952 28 10 C 1S -0.32225 0.33530 -0.16548 0.09822 -0.24700 29 1PX -0.04133 -0.08825 0.06547 -0.15514 0.12815 30 1PY -0.00187 0.00701 0.15689 -0.00198 0.03318 31 1PZ 0.01267 0.05255 -0.02874 0.01557 -0.11296 32 11 C 1S 0.38218 0.25479 -0.15272 -0.07902 0.21856 33 1PX 0.01149 -0.10271 0.04417 0.13812 -0.12470 34 1PY 0.00519 0.03902 -0.18514 -0.04425 0.09359 35 1PZ 0.00079 0.05585 0.00183 -0.00377 0.10808 36 12 H 1S -0.12381 -0.06454 -0.24679 0.06060 -0.06234 37 13 H 1S -0.11689 0.20249 0.04498 -0.11064 0.16138 38 14 H 1S 0.17713 0.12523 -0.17675 -0.05905 0.13562 39 15 S 1S -0.04050 0.00773 0.03703 0.43560 0.28503 40 1PX -0.04118 0.04132 0.00269 0.07433 0.00226 41 1PY 0.01359 -0.04867 0.01473 -0.03174 -0.00150 42 1PZ -0.01219 0.06421 -0.02099 -0.00731 -0.03864 43 1D 0 -0.00214 0.01099 -0.00310 0.00755 0.00033 44 1D+1 -0.00436 0.00645 -0.00023 0.00640 0.00159 45 1D-1 0.00404 0.00189 0.00015 -0.00297 0.00660 46 1D+2 0.00654 0.00540 0.00059 -0.00935 0.00306 47 1D-2 0.00520 -0.00889 0.00374 -0.00740 -0.00236 48 16 O 1S 0.05068 -0.03839 -0.06693 -0.43014 -0.26918 49 1PX 0.04005 0.04976 -0.01692 -0.09639 -0.04946 50 1PY 0.04151 0.02324 -0.05605 -0.25874 -0.13933 51 1PZ 0.04196 0.07214 -0.02705 -0.05318 0.02134 52 17 O 1S 0.06831 -0.03697 -0.01996 -0.43034 -0.26669 53 1PX -0.00688 0.01444 0.00653 0.19920 0.14176 54 1PY 0.00715 -0.01306 0.01012 0.05873 0.06664 55 1PZ -0.00754 0.02442 -0.01337 -0.05133 -0.07047 56 18 H 1S 0.16536 0.18649 -0.07714 -0.08963 0.18307 57 19 H 1S -0.14191 0.16194 -0.17487 0.06950 -0.15423 11 12 13 14 15 O O O O O Eigenvalues -- -0.63546 -0.61223 -0.59195 -0.56512 -0.54677 1 1 C 1S 0.03039 -0.03079 0.18234 0.00324 -0.02907 2 1PX 0.27637 -0.11816 0.11811 0.01266 0.10987 3 1PY -0.17856 -0.27838 -0.12911 -0.00073 -0.09820 4 1PZ 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1PY 0.82686 42 1PZ 0.00000 0.82419 43 1D 0 0.00000 0.00000 0.07421 44 1D+1 0.00000 0.00000 0.00000 0.05219 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04559 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09539 47 1D-2 0.00000 0.20570 48 16 O 1S 0.00000 0.00000 1.88473 49 1PX 0.00000 0.00000 0.00000 1.61518 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50701 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 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0.82393 26 8 H 1S 0.85949 27 9 H 1S 0.84005 28 10 C 1S 1.12767 29 1PX 1.08562 30 1PY 1.17127 31 1PZ 1.16132 32 11 C 1S 1.13778 33 1PX 0.95400 34 1PY 1.06836 35 1PZ 0.91174 36 12 H 1S 0.85814 37 13 H 1S 0.84604 38 14 H 1S 0.85310 39 15 S 1S 1.88329 40 1PX 0.80141 41 1PY 0.82686 42 1PZ 0.82419 43 1D 0 0.07421 44 1D+1 0.05219 45 1D-1 0.04559 46 1D+2 0.09539 47 1D-2 0.20570 48 16 O 1S 1.88473 49 1PX 1.61518 50 1PY 1.50701 51 1PZ 1.62166 52 17 O 1S 1.87455 53 1PX 1.49373 54 1PY 1.62006 55 1PZ 1.63649 56 18 H 1S 0.85520 57 19 H 1S 0.82480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055705 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260015 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.794315 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158703 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.065427 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.225096 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823927 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859493 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840052 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.545874 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.071886 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858139 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846042 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853095 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808831 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628584 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624820 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855197 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824798 Mulliken charges: 1 1 C -0.055705 2 C -0.260015 3 C 0.205685 4 C -0.158703 5 C -0.065427 6 C -0.225096 7 H 0.176073 8 H 0.140507 9 H 0.159948 10 C -0.545874 11 C -0.071886 12 H 0.141861 13 H 0.153958 14 H 0.146905 15 S 1.191169 16 O -0.628584 17 O -0.624820 18 H 0.144803 19 H 0.175202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084802 2 C -0.100066 3 C 0.205685 4 C -0.158703 5 C 0.076434 6 C -0.071138 10 C -0.194600 11 C 0.219822 15 S 1.191169 16 O -0.628584 17 O -0.624820 APT charges: 1 1 C -0.055705 2 C -0.260015 3 C 0.205685 4 C -0.158703 5 C -0.065427 6 C -0.225096 7 H 0.176073 8 H 0.140507 9 H 0.159948 10 C -0.545874 11 C -0.071886 12 H 0.141861 13 H 0.153958 14 H 0.146905 15 S 1.191169 16 O -0.628584 17 O -0.624820 18 H 0.144803 19 H 0.175202 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084802 2 C -0.100066 3 C 0.205685 4 C -0.158703 5 C 0.076434 6 C -0.071138 10 C -0.194600 11 C 0.219822 15 S 1.191169 16 O -0.628584 17 O -0.624820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4965 Y= 0.7026 Z= -0.5213 Tot= 2.6454 N-N= 3.374134642917D+02 E-N=-6.033475763796D+02 KE=-3.431232784514D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170544 -0.901421 2 O -1.101016 -1.064091 3 O -1.082880 -0.910473 4 O -1.016694 -1.014053 5 O -0.990352 -1.003201 6 O -0.904010 -0.908468 7 O -0.847501 -0.860419 8 O -0.774712 -0.776598 9 O -0.750163 -0.651362 10 O -0.716989 -0.689537 11 O -0.635457 -0.620731 12 O -0.612234 -0.578346 13 O -0.591952 -0.608781 14 O -0.565124 -0.451672 15 O -0.546767 -0.407344 16 O -0.541268 -0.435813 17 O -0.529516 -0.525396 18 O -0.518387 -0.431847 19 O -0.512414 -0.528792 20 O -0.496417 -0.472664 21 O -0.480961 -0.444446 22 O -0.456779 -0.437571 23 O -0.447234 -0.339429 24 O -0.434969 -0.429074 25 O -0.429665 -0.288541 26 O -0.399439 -0.384512 27 O -0.377935 -0.365358 28 O -0.344997 -0.287047 29 O -0.310684 -0.339178 30 V -0.035354 -0.290484 31 V -0.017091 -0.168704 32 V 0.020676 -0.144911 33 V 0.031315 -0.252890 34 V 0.041474 -0.205457 35 V 0.089281 -0.180432 36 V 0.100141 -0.095390 37 V 0.140847 -0.213758 38 V 0.142204 -0.210240 39 V 0.158923 -0.224291 40 V 0.167745 -0.197446 41 V 0.181077 -0.221630 42 V 0.186730 -0.205402 43 V 0.191292 -0.215232 44 V 0.204645 -0.219354 45 V 0.206358 -0.237054 46 V 0.209930 -0.256373 47 V 0.211630 -0.242747 48 V 0.214249 -0.238661 49 V 0.221485 -0.221213 50 V 0.223216 -0.212118 51 V 0.224641 -0.223792 52 V 0.236939 -0.256478 53 V 0.275380 -0.062875 54 V 0.284953 -0.119586 55 V 0.290492 -0.096692 56 V 0.296455 -0.102159 57 V 0.327266 -0.035677 Total kinetic energy from orbitals=-3.431232784514D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.160 15.548 106.875 -17.702 -1.696 38.624 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 -0.000014745 -0.000010313 0.000012294 2 6 0.000017386 0.000000588 -0.000005850 3 6 0.000006883 -0.000014134 0.000012946 4 6 -0.000020116 0.000072555 -0.000000005 5 6 0.000008702 -0.000024980 0.000002869 6 6 -0.000012301 0.000016338 0.000001411 7 1 -0.000012786 0.000001232 0.000011271 8 1 0.000001906 0.000003350 -0.000005755 9 1 -0.000003255 0.000007458 -0.000000785 10 6 -0.002207786 0.001522960 -0.002797508 11 6 -0.000125042 -0.000101566 -0.000192279 12 1 -0.000007488 -0.000001250 0.000002457 13 1 0.000005213 -0.000004570 0.000002687 14 1 0.000002504 -0.000003510 0.000007330 15 16 0.002194481 -0.001544788 0.002776677 16 8 0.000161497 0.000070831 0.000161066 17 8 0.000019511 0.000005779 -0.000008606 18 1 -0.000003780 0.000003656 0.000008976 19 1 -0.000010785 0.000000365 0.000010805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002797508 RMS 0.000726216 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010554063 RMS 0.002102425 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07680 0.00685 0.00826 0.00893 0.01114 Eigenvalues --- 0.01654 0.01982 0.02270 0.02290 0.02445 Eigenvalues --- 0.02532 0.02793 0.03046 0.03275 0.04261 Eigenvalues --- 0.04931 0.06405 0.07023 0.07898 0.08428 Eigenvalues --- 0.10273 0.10702 0.10902 0.10951 0.11175 Eigenvalues --- 0.11212 0.14170 0.14837 0.15018 0.16476 Eigenvalues --- 0.19881 0.23764 0.25842 0.26249 0.26378 Eigenvalues --- 0.26678 0.27395 0.27504 0.27938 0.28057 Eigenvalues --- 0.29385 0.40485 0.41548 0.42543 0.45466 Eigenvalues --- 0.49590 0.61913 0.63833 0.67078 0.70788 Eigenvalues --- 0.85817 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.71704 -0.31097 -0.26197 0.20667 0.19082 A28 R7 D30 R9 R6 1 -0.16275 0.15167 0.14498 0.13615 -0.13283 RFO step: Lambda0=6.583962794D-04 Lambda=-1.03649216D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02538080 RMS(Int)= 0.00030972 Iteration 2 RMS(Cart)= 0.00043016 RMS(Int)= 0.00013082 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56012 0.00026 0.00000 -0.00102 -0.00102 2.55910 R2 2.73431 0.00047 0.00000 0.00211 0.00211 2.73642 R3 2.05993 0.00000 0.00000 0.00018 0.00018 2.06011 R4 2.76076 -0.00017 0.00000 0.00041 0.00041 2.76117 R5 2.05807 -0.00001 0.00000 0.00035 0.00035 2.05842 R6 2.75278 -0.00176 0.00000 0.00523 0.00523 2.75801 R7 2.59242 0.00050 0.00000 0.00007 0.00007 2.59249 R8 2.75228 -0.00029 0.00000 0.00464 0.00464 2.75693 R9 2.59941 -0.00192 0.00000 -0.01012 -0.01012 2.58929 R10 2.56091 0.00018 0.00000 -0.00204 -0.00204 2.55887 R11 2.06087 0.00000 0.00000 0.00015 0.00015 2.06102 R12 2.05496 0.00000 0.00000 0.00047 0.00047 2.05543 R13 2.04706 0.00002 0.00000 0.00352 0.00352 2.05058 R14 2.04341 0.00000 0.00000 0.00234 0.00234 2.04575 R15 2.04917 -0.00001 0.00000 -0.00142 -0.00142 2.04775 R16 3.80151 -0.00324 0.00000 0.12540 0.12540 3.92691 R17 2.04954 0.00001 0.00000 -0.00154 -0.00154 2.04801 R18 2.75347 0.00041 0.00000 -0.00652 -0.00652 2.74695 R19 2.69598 -0.00002 0.00000 0.00247 0.00247 2.69844 A1 2.10860 0.00008 0.00000 0.00016 0.00016 2.10875 A2 2.12059 -0.00004 0.00000 0.00055 0.00055 2.12115 A3 2.05400 -0.00005 0.00000 -0.00071 -0.00071 2.05328 A4 2.12207 -0.00054 0.00000 0.00050 0.00050 2.12258 A5 2.11850 0.00029 0.00000 -0.00005 -0.00005 2.11845 A6 2.04243 0.00025 0.00000 -0.00045 -0.00045 2.04198 A7 2.05051 0.00028 0.00000 0.00046 0.00046 2.05097 A8 2.10279 0.00194 0.00000 0.00002 0.00002 2.10280 A9 2.12343 -0.00235 0.00000 -0.00079 -0.00079 2.12264 A10 2.06458 0.00089 0.00000 -0.00250 -0.00251 2.06208 A11 2.10705 -0.00504 0.00000 0.00341 0.00340 2.11045 A12 2.10289 0.00402 0.00000 -0.00022 -0.00023 2.10266 A13 2.12328 -0.00075 0.00000 0.00066 0.00066 2.12394 A14 2.04361 0.00036 0.00000 -0.00173 -0.00174 2.04188 A15 2.11622 0.00038 0.00000 0.00108 0.00108 2.11730 A16 2.09684 0.00000 0.00000 0.00077 0.00077 2.09761 A17 2.05954 -0.00001 0.00000 -0.00117 -0.00117 2.05837 A18 2.12681 0.00000 0.00000 0.00040 0.00040 2.12721 A19 2.15114 0.00000 0.00000 -0.00447 -0.00457 2.14657 A20 2.12815 0.00001 0.00000 -0.00160 -0.00170 2.12645 A21 1.95020 -0.00002 0.00000 -0.00209 -0.00220 1.94800 A22 2.12738 0.00109 0.00000 0.00421 0.00398 2.13136 A23 1.69160 -0.00818 0.00000 -0.02082 -0.02068 1.67091 A24 2.15837 -0.00046 0.00000 0.00675 0.00597 2.16433 A25 1.70400 0.00640 0.00000 0.02215 0.02218 1.72618 A26 1.98116 -0.00019 0.00000 -0.00234 -0.00249 1.97867 A27 1.47937 0.00013 0.00000 -0.04517 -0.04505 1.43432 A28 2.25043 0.00001 0.00000 -0.00353 -0.00353 2.24690 A29 2.14226 -0.01055 0.00000 -0.01368 -0.01368 2.12858 D1 -0.02066 -0.00042 0.00000 0.00045 0.00045 -0.02021 D2 -3.14126 -0.00080 0.00000 -0.00013 -0.00013 -3.14139 D3 3.12185 0.00008 0.00000 0.00045 0.00045 3.12230 D4 0.00126 -0.00030 0.00000 -0.00013 -0.00013 0.00113 D5 0.00479 0.00032 0.00000 0.00029 0.00029 0.00508 D6 -3.13497 0.00040 0.00000 0.00041 0.00041 -3.13456 D7 -3.13769 -0.00016 0.00000 0.00029 0.00029 -3.13740 D8 0.00573 -0.00008 0.00000 0.00041 0.00041 0.00614 D9 0.00952 -0.00023 0.00000 0.00000 0.00000 0.00952 D10 3.03125 -0.00165 0.00000 -0.00291 -0.00290 3.02834 D11 3.13099 0.00013 0.00000 0.00056 0.00056 3.13154 D12 -0.13047 -0.00128 0.00000 -0.00235 -0.00235 -0.13282 D13 0.01620 0.00097 0.00000 -0.00117 -0.00116 0.01503 D14 3.01738 0.00026 0.00000 0.00431 0.00431 3.02170 D15 -3.00402 0.00208 0.00000 0.00171 0.00171 -3.00231 D16 -0.00284 0.00138 0.00000 0.00719 0.00719 0.00436 D17 2.78133 0.00064 0.00000 -0.00981 -0.00979 2.77154 D18 0.01472 0.00064 0.00000 0.01809 0.01808 0.03280 D19 -0.48522 -0.00064 0.00000 -0.01275 -0.01273 -0.49795 D20 3.03135 -0.00063 0.00000 0.01516 0.01514 3.04650 D21 -0.03233 -0.00109 0.00000 0.00195 0.00195 -0.03039 D22 3.12162 -0.00072 0.00000 0.00101 0.00100 3.12262 D23 -3.03386 0.00037 0.00000 -0.00382 -0.00381 -3.03767 D24 0.12009 0.00074 0.00000 -0.00476 -0.00475 0.11533 D25 -2.90598 0.00317 0.00000 0.00835 0.00838 -2.89760 D26 -1.09993 0.00574 0.00000 0.02236 0.02239 -1.07754 D27 0.44121 0.00042 0.00000 -0.04522 -0.04529 0.39593 D28 0.09212 0.00217 0.00000 0.01377 0.01381 0.10593 D29 1.89817 0.00474 0.00000 0.02778 0.02782 1.92599 D30 -2.84387 -0.00057 0.00000 -0.03979 -0.03985 -2.88373 D31 0.02216 0.00044 0.00000 -0.00148 -0.00148 0.02067 D32 -3.12134 0.00035 0.00000 -0.00161 -0.00161 -3.12294 D33 -3.13230 0.00005 0.00000 -0.00052 -0.00052 -3.13282 D34 0.00739 -0.00003 0.00000 -0.00064 -0.00064 0.00674 D35 1.00206 -0.00049 0.00000 -0.01050 -0.00996 0.99210 D36 -3.12415 0.00017 0.00000 -0.00596 -0.00587 -3.13001 D37 -1.15065 -0.00029 0.00000 -0.01408 -0.01471 -1.16536 D38 1.79262 0.00000 0.00000 0.02457 0.02457 1.81718 Item Value Threshold Converged? Maximum Force 0.010554 0.000450 NO RMS Force 0.002102 0.000300 NO Maximum Displacement 0.108490 0.001800 NO RMS Displacement 0.025579 0.001200 NO Predicted change in Energy=-1.954710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735019 -1.098335 -0.474326 2 6 0 1.589426 -1.542989 0.094713 3 6 0 0.594603 -0.619846 0.636095 4 6 0 0.873294 0.808947 0.531461 5 6 0 2.111117 1.222791 -0.120401 6 6 0 3.004656 0.319754 -0.589116 7 1 0 -1.238128 -0.533909 1.782560 8 1 0 3.484460 -1.788712 -0.861852 9 1 0 1.377460 -2.607535 0.185900 10 6 0 -0.614536 -1.085662 1.086724 11 6 0 -0.068898 1.737964 0.887314 12 1 0 2.291712 2.295083 -0.204522 13 1 0 3.936327 0.624796 -1.060282 14 1 0 0.021715 2.783291 0.616536 15 16 0 -1.980790 -0.201405 -0.600124 16 8 0 -1.475779 1.159791 -0.528530 17 8 0 -3.243980 -0.709615 -0.169858 18 1 0 -0.889281 1.539542 1.567118 19 1 0 -0.856840 -2.140757 1.084398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354218 0.000000 3 C 2.458326 1.461150 0.000000 4 C 2.848746 2.497037 1.459475 0.000000 5 C 2.429433 2.822760 2.503480 1.458903 0.000000 6 C 1.448054 2.437275 2.862228 2.457175 1.354098 7 H 4.604130 3.444144 2.163486 2.797608 4.233757 8 H 1.090165 2.136949 3.458521 3.937936 3.391898 9 H 2.134608 1.089268 2.183220 3.470727 3.911965 10 C 3.695478 2.459814 1.371885 2.472145 3.770318 11 C 4.214333 3.760705 2.462237 1.370193 2.456289 12 H 3.432871 3.913252 3.476152 2.182243 1.090643 13 H 2.180749 3.397242 3.948918 3.456838 2.138309 14 H 4.859941 4.631060 3.451076 2.151850 2.709952 15 S 4.801996 3.876737 2.887209 3.232196 4.359148 16 O 4.778378 4.133876 2.968155 2.600927 3.610591 17 O 5.999353 4.911855 3.923307 4.444077 5.693304 18 H 4.925591 4.220659 2.780589 2.170950 3.456941 19 H 4.051878 2.705738 2.149612 3.464081 4.644757 6 7 8 9 10 6 C 0.000000 7 H 4.935059 0.000000 8 H 2.179502 5.556104 0.000000 9 H 3.437651 3.700074 2.491527 0.000000 10 C 4.228734 1.085121 4.592712 2.663762 0.000000 11 C 3.692952 2.707392 5.303148 4.633281 2.882768 12 H 2.134977 4.940796 4.304894 5.002395 4.641448 13 H 1.087685 6.016588 2.463449 4.306825 5.314665 14 H 4.052228 3.735054 5.922791 5.575348 3.949011 15 S 5.012624 2.517795 5.697105 4.205370 2.343932 16 O 4.558907 2.875106 5.780030 4.779553 2.897041 17 O 6.346718 2.804684 6.849468 5.008629 2.938432 18 H 4.615190 2.113601 6.008892 4.923833 2.682902 19 H 4.875030 1.792979 4.770609 2.453014 1.082562 11 12 13 14 15 11 C 0.000000 12 H 2.659881 0.000000 13 H 4.590653 2.495384 0.000000 14 H 1.083623 2.462798 4.774412 0.000000 15 S 3.103056 4.964195 5.992214 3.794562 0.000000 16 O 2.078032 3.948147 5.464419 2.487854 1.453622 17 O 4.146011 6.298675 7.357331 4.845985 1.427955 18 H 1.083759 3.718638 5.570142 1.811196 2.986508 19 H 3.962849 5.590293 5.934845 5.023644 2.803919 16 17 18 19 16 O 0.000000 17 O 2.598049 0.000000 18 H 2.209057 3.690583 0.000000 19 H 3.725351 3.052829 3.711963 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717313 -1.140987 -0.449825 2 6 0 1.563545 -1.555490 0.125424 3 6 0 0.583093 -0.605665 0.646489 4 6 0 0.885456 0.816024 0.514416 5 6 0 2.131083 1.196584 -0.142841 6 6 0 3.010465 0.269951 -0.591861 7 1 0 -1.250010 -0.467112 1.787192 8 1 0 3.455975 -1.851066 -0.822150 9 1 0 1.333918 -2.614412 0.237043 10 6 0 -0.634351 -1.042608 1.103632 11 6 0 -0.041943 1.767209 0.849984 12 1 0 2.329457 2.263904 -0.247613 13 1 0 3.947869 0.550326 -1.066965 14 1 0 0.066348 2.805381 0.558931 15 16 0 -1.982858 -0.169363 -0.603115 16 8 0 -1.455633 1.184499 -0.557192 17 8 0 -3.255007 -0.648198 -0.165613 18 1 0 -0.866691 1.595693 1.531826 19 1 0 -0.893988 -2.093422 1.121508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0129698 0.6913529 0.5923033 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 337.3743991589 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\TS PM6 Exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.012273 0.000089 0.005039 Ang= 1.52 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) = -0.372475797712E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9999 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 0.000068732 0.000098148 -0.000033916 2 6 -0.000107170 0.000030492 0.000083903 3 6 0.000389117 0.000144337 -0.000040059 4 6 0.000459974 -0.000437022 -0.000213570 5 6 -0.000126757 0.000009243 0.000115552 6 6 0.000047033 -0.000126290 -0.000024336 7 1 0.000059474 -0.000008322 0.000154235 8 1 -0.000001663 -0.000000779 -0.000001070 9 1 0.000002313 0.000001489 -0.000001224 10 6 -0.000260151 -0.000029440 -0.000031341 11 6 -0.000542387 0.000096857 -0.000248117 12 1 0.000000694 -0.000001804 -0.000001829 13 1 -0.000004601 0.000000061 -0.000001731 14 1 0.000100422 0.000136535 0.000142420 15 16 -0.000153052 -0.000324029 -0.000233001 16 8 0.000135983 0.000499379 0.000125399 17 8 -0.000079830 -0.000013936 0.000024863 18 1 -0.000051270 0.000013072 0.000076196 19 1 0.000063138 -0.000087989 0.000107628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542387 RMS 0.000173800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000653195 RMS 0.000168385 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.07803 0.00685 0.00822 0.00893 0.01114 Eigenvalues --- 0.01666 0.01957 0.02275 0.02284 0.02444 Eigenvalues --- 0.02604 0.02784 0.03048 0.03266 0.04262 Eigenvalues --- 0.04932 0.06404 0.07022 0.07901 0.08433 Eigenvalues --- 0.10275 0.10707 0.10935 0.10968 0.11181 Eigenvalues --- 0.11213 0.14170 0.14837 0.15018 0.16476 Eigenvalues --- 0.19892 0.23787 0.25847 0.26249 0.26378 Eigenvalues --- 0.26678 0.27396 0.27504 0.27939 0.28057 Eigenvalues --- 0.29377 0.40485 0.41552 0.42553 0.45466 Eigenvalues --- 0.49616 0.61960 0.63833 0.67089 0.70794 Eigenvalues --- 0.86128 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.71919 -0.30758 -0.25757 0.20456 0.19386 A28 R7 D30 D26 R9 1 -0.16115 0.15081 0.14574 0.13482 0.13393 RFO step: Lambda0=6.385006857D-09 Lambda=-6.98098180D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225597 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55910 0.00004 0.00000 0.00010 0.00010 2.55920 R2 2.73642 -0.00011 0.00000 -0.00013 -0.00013 2.73629 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76117 -0.00007 0.00000 -0.00012 -0.00012 2.76105 R5 2.05842 0.00000 0.00000 -0.00003 -0.00003 2.05839 R6 2.75801 -0.00006 0.00000 -0.00027 -0.00027 2.75774 R7 2.59249 0.00024 0.00000 -0.00001 -0.00001 2.59247 R8 2.75693 -0.00009 0.00000 -0.00044 -0.00044 2.75649 R9 2.58929 0.00065 0.00000 0.00079 0.00079 2.59008 R10 2.55887 0.00006 0.00000 0.00018 0.00018 2.55905 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06100 R12 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R13 2.05058 0.00006 0.00000 -0.00009 -0.00009 2.05049 R14 2.04575 0.00007 0.00000 0.00007 0.00007 2.04581 R15 2.04775 0.00010 0.00000 0.00030 0.00030 2.04805 R16 3.92691 0.00008 0.00000 -0.00270 -0.00270 3.92421 R17 2.04801 0.00008 0.00000 0.00035 0.00035 2.04836 R18 2.74695 0.00041 0.00000 0.00075 0.00075 2.74770 R19 2.69844 0.00008 0.00000 -0.00015 -0.00015 2.69829 A1 2.10875 -0.00002 0.00000 0.00004 0.00004 2.10879 A2 2.12115 0.00001 0.00000 -0.00007 -0.00007 2.12108 A3 2.05328 0.00001 0.00000 0.00003 0.00003 2.05331 A4 2.12258 0.00002 0.00000 -0.00011 -0.00011 2.12246 A5 2.11845 -0.00002 0.00000 0.00000 0.00000 2.11846 A6 2.04198 -0.00001 0.00000 0.00011 0.00011 2.04210 A7 2.05097 0.00001 0.00000 -0.00001 -0.00001 2.05097 A8 2.10280 -0.00008 0.00000 0.00029 0.00029 2.10310 A9 2.12264 0.00009 0.00000 -0.00018 -0.00018 2.12246 A10 2.06208 -0.00002 0.00000 0.00024 0.00024 2.06232 A11 2.11045 0.00024 0.00000 -0.00039 -0.00039 2.11006 A12 2.10266 -0.00020 0.00000 0.00036 0.00036 2.10302 A13 2.12394 0.00004 0.00000 -0.00012 -0.00012 2.12383 A14 2.04188 -0.00002 0.00000 0.00017 0.00017 2.04205 A15 2.11730 -0.00002 0.00000 -0.00005 -0.00005 2.11725 A16 2.09761 -0.00002 0.00000 -0.00003 -0.00003 2.09758 A17 2.05837 0.00001 0.00000 0.00007 0.00007 2.05844 A18 2.12721 0.00001 0.00000 -0.00004 -0.00004 2.12716 A19 2.14657 -0.00006 0.00000 0.00001 0.00001 2.14658 A20 2.12645 -0.00005 0.00000 -0.00014 -0.00014 2.12630 A21 1.94800 0.00002 0.00000 -0.00004 -0.00004 1.94796 A22 2.13136 -0.00006 0.00000 0.00001 0.00001 2.13137 A23 1.67091 0.00064 0.00000 0.00231 0.00230 1.67322 A24 2.16433 0.00003 0.00000 -0.00005 -0.00005 2.16428 A25 1.72618 -0.00037 0.00000 0.00224 0.00223 1.72841 A26 1.97867 -0.00001 0.00000 -0.00055 -0.00055 1.97812 A27 1.43432 -0.00003 0.00000 -0.00063 -0.00063 1.43369 A28 2.24690 -0.00004 0.00000 -0.00009 -0.00009 2.24681 A29 2.12858 0.00060 0.00000 -0.00050 -0.00050 2.12808 D1 -0.02021 0.00004 0.00000 0.00009 0.00009 -0.02013 D2 -3.14139 0.00007 0.00000 0.00004 0.00004 -3.14135 D3 3.12230 0.00000 0.00000 0.00004 0.00004 3.12234 D4 0.00113 0.00003 0.00000 -0.00001 -0.00001 0.00112 D5 0.00508 -0.00003 0.00000 -0.00021 -0.00021 0.00488 D6 -3.13456 -0.00003 0.00000 -0.00021 -0.00021 -3.13477 D7 -3.13740 0.00001 0.00000 -0.00016 -0.00016 -3.13756 D8 0.00614 0.00001 0.00000 -0.00016 -0.00016 0.00598 D9 0.00952 0.00002 0.00000 0.00046 0.00046 0.00998 D10 3.02834 0.00014 0.00000 0.00138 0.00138 3.02973 D11 3.13154 -0.00001 0.00000 0.00050 0.00050 3.13205 D12 -0.13282 0.00011 0.00000 0.00143 0.00143 -0.13139 D13 0.01503 -0.00008 0.00000 -0.00086 -0.00086 0.01418 D14 3.02170 0.00000 0.00000 0.00099 0.00099 3.02269 D15 -3.00231 -0.00019 0.00000 -0.00183 -0.00183 -3.00414 D16 0.00436 -0.00010 0.00000 0.00002 0.00002 0.00437 D17 2.77154 -0.00019 0.00000 0.00042 0.00042 2.77195 D18 0.03280 0.00006 0.00000 0.00096 0.00096 0.03376 D19 -0.49795 -0.00007 0.00000 0.00140 0.00140 -0.49655 D20 3.04650 0.00018 0.00000 0.00194 0.00194 3.04844 D21 -0.03039 0.00010 0.00000 0.00078 0.00078 -0.02961 D22 3.12262 0.00006 0.00000 0.00051 0.00051 3.12313 D23 -3.03767 -0.00003 0.00000 -0.00101 -0.00101 -3.03868 D24 0.11533 -0.00006 0.00000 -0.00127 -0.00127 0.11406 D25 -2.89760 -0.00038 0.00000 -0.00641 -0.00641 -2.90402 D26 -1.07754 -0.00041 0.00000 -0.00215 -0.00215 -1.07969 D27 0.39593 -0.00001 0.00000 -0.00137 -0.00137 0.39455 D28 0.10593 -0.00027 0.00000 -0.00453 -0.00453 0.10139 D29 1.92599 -0.00030 0.00000 -0.00027 -0.00027 1.92572 D30 -2.88373 0.00009 0.00000 0.00051 0.00051 -2.88322 D31 0.02067 -0.00004 0.00000 -0.00024 -0.00024 0.02043 D32 -3.12294 -0.00003 0.00000 -0.00024 -0.00024 -3.12319 D33 -3.13282 0.00000 0.00000 0.00004 0.00004 -3.13279 D34 0.00674 0.00000 0.00000 0.00004 0.00004 0.00678 D35 0.99210 -0.00004 0.00000 -0.00270 -0.00270 0.98940 D36 -3.13001 -0.00002 0.00000 -0.00159 -0.00158 -3.13160 D37 -1.16536 0.00000 0.00000 -0.00240 -0.00240 -1.16776 D38 1.81718 0.00001 0.00000 0.00242 0.00242 1.81961 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.007972 0.001800 NO RMS Displacement 0.002256 0.001200 NO Predicted change in Energy=-3.487289D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735627 -1.098597 -0.474146 2 6 0 1.590167 -1.543521 0.095075 3 6 0 0.595016 -0.620489 0.635869 4 6 0 0.872891 0.808224 0.529941 5 6 0 2.110579 1.222408 -0.121442 6 6 0 3.004686 0.319481 -0.589558 7 1 0 -1.236931 -0.533692 1.783440 8 1 0 3.485356 -1.788870 -0.861291 9 1 0 1.378678 -2.608105 0.186745 10 6 0 -0.613443 -1.086321 1.088280 11 6 0 -0.069924 1.736938 0.886536 12 1 0 2.290754 2.294724 -0.206083 13 1 0 3.936303 0.624753 -1.060640 14 1 0 0.022417 2.783380 0.620059 15 16 0 -1.982360 -0.198279 -0.602691 16 8 0 -1.478307 1.163512 -0.527648 17 8 0 -3.245174 -0.708409 -0.173865 18 1 0 -0.890150 1.537769 1.566609 19 1 0 -0.854629 -2.141710 1.088617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354271 0.000000 3 C 2.458238 1.461086 0.000000 4 C 2.848498 2.496858 1.459334 0.000000 5 C 2.429434 2.822778 2.503342 1.458671 0.000000 6 C 1.447984 2.437286 2.862119 2.456969 1.354192 7 H 4.604023 3.444244 2.163443 2.797025 4.233000 8 H 1.090161 2.136954 3.458420 3.937689 3.391929 9 H 2.134643 1.089251 2.183222 3.470577 3.911967 10 C 3.695619 2.459957 1.371878 2.471889 3.770140 11 C 4.214597 3.760814 2.462202 1.370609 2.456696 12 H 3.432840 3.913265 3.476043 2.182143 1.090636 13 H 2.180718 3.397270 3.948793 3.456602 2.138352 14 H 4.860919 4.632011 3.451730 2.152363 2.710513 15 S 4.804841 3.880658 2.890529 3.232393 4.359140 16 O 4.783016 4.139004 2.972389 2.602471 3.612281 17 O 6.001033 4.914292 3.925616 4.444545 5.693408 18 H 4.925583 4.220395 2.780301 2.171458 3.457361 19 H 4.052191 2.705917 2.149550 3.463893 4.644781 6 7 8 9 10 6 C 0.000000 7 H 4.934607 0.000000 8 H 2.179456 5.556084 0.000000 9 H 3.437631 3.700545 2.491509 0.000000 10 C 4.228745 1.085073 4.592881 2.664046 0.000000 11 C 3.693409 2.705938 5.303417 4.633309 2.882170 12 H 2.135026 4.939909 4.304894 5.002392 4.641250 13 H 1.087666 6.016073 2.463467 4.306830 5.314680 14 H 4.053135 3.733949 5.923834 5.576317 3.949447 15 S 5.013869 2.522259 5.700243 4.210350 2.349880 16 O 4.562176 2.877480 5.784965 4.785167 2.901890 17 O 6.347450 2.809734 6.851276 5.011875 2.943099 18 H 4.615521 2.111450 6.008850 4.923401 2.681644 19 H 4.875249 1.792946 4.770965 2.453275 1.082597 11 12 13 14 15 11 C 0.000000 12 H 2.660403 0.000000 13 H 4.591111 2.495376 0.000000 14 H 1.083779 2.463057 4.775241 0.000000 15 S 3.101657 4.963050 5.993135 3.795331 0.000000 16 O 2.076602 3.948273 5.467389 2.488649 1.454021 17 O 4.145647 6.298122 7.357805 4.847686 1.427874 18 H 1.083945 3.719350 5.570519 1.811155 2.985406 19 H 3.962386 5.590315 5.935120 5.024466 2.812334 16 17 18 19 16 O 0.000000 17 O 2.598283 0.000000 18 H 2.207241 3.690624 0.000000 19 H 3.731726 3.059888 3.710566 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719366 -1.138595 -0.451505 2 6 0 1.566484 -1.555168 0.124151 3 6 0 0.584995 -0.607023 0.646142 4 6 0 0.884972 0.815026 0.514054 5 6 0 2.129700 1.197917 -0.143036 6 6 0 3.010376 0.272780 -0.592891 7 1 0 -1.246822 -0.470692 1.789097 8 1 0 3.458855 -1.847412 -0.824583 9 1 0 1.338511 -2.614480 0.235305 10 6 0 -0.631056 -1.045705 1.105302 11 6 0 -0.043871 1.764612 0.851853 12 1 0 2.326472 2.265571 -0.247354 13 1 0 3.947167 0.554857 -1.068151 14 1 0 0.064906 2.804361 0.566078 15 16 0 -1.984033 -0.168398 -0.604003 16 8 0 -1.459161 1.186645 -0.553560 17 8 0 -3.255085 -0.650970 -0.167683 18 1 0 -0.867910 1.590790 1.534262 19 1 0 -0.888467 -2.097071 1.124921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114437 0.6908129 0.5919387 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 337.3151737842 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\TS PM6 Exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000698 -0.000135 -0.000380 Ang= -0.09 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) = -0.372769207888E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9999 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 -0.000002162 -0.000002677 0.000001655 2 6 0.000003771 -0.000002894 -0.000005505 3 6 -0.000036852 -0.000002881 -0.000009211 4 6 0.000000701 0.000023647 0.000020937 5 6 0.000002139 -0.000003723 -0.000002620 6 6 -0.000001853 0.000002963 0.000000346 7 1 -0.000007618 -0.000005076 -0.000023443 8 1 -0.000000104 -0.000000031 0.000000137 9 1 -0.000000361 -0.000000035 -0.000000103 10 6 0.000002912 0.000021773 -0.000008366 11 6 -0.000027153 -0.000001875 -0.000019181 12 1 0.000000374 -0.000000145 0.000000121 13 1 0.000000138 0.000000192 0.000000306 14 1 0.000016086 -0.000003116 -0.000006390 15 16 0.000036344 -0.000016486 0.000047126 16 8 0.000003552 -0.000028924 0.000023947 17 8 0.000013518 0.000000756 -0.000000298 18 1 0.000011184 -0.000000177 0.000002397 19 1 -0.000014616 0.000018711 -0.000021855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047126 RMS 0.000014358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000199960 RMS 0.000046927 Search for a saddle point. Step number 3 out of a maximum of 96 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 --- -0.07806 0.00551 0.00710 0.00892 0.01111 Eigenvalues --- 0.01656 0.01722 0.02176 0.02279 0.02373 Eigenvalues --- 0.02610 0.02774 0.03045 0.03262 0.04261 Eigenvalues --- 0.04929 0.06436 0.07026 0.07911 0.08452 Eigenvalues --- 0.10285 0.10717 0.10944 0.11118 0.11210 Eigenvalues --- 0.11310 0.14172 0.14837 0.15017 0.16475 Eigenvalues --- 0.19947 0.23921 0.25876 0.26250 0.26380 Eigenvalues --- 0.26685 0.27403 0.27504 0.27945 0.28057 Eigenvalues --- 0.29405 0.40487 0.41558 0.42625 0.45465 Eigenvalues --- 0.49691 0.62175 0.63833 0.67111 0.70819 Eigenvalues --- 0.87344 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.73780 -0.29064 -0.24757 0.20690 0.17559 A28 R7 D30 R9 R6 1 -0.16077 0.14917 0.14564 0.13456 -0.13246 RFO step: Lambda0=2.277860058D-07 Lambda=-4.29402449D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071702 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55920 0.00000 0.00000 -0.00003 -0.00003 2.55917 R2 2.73629 0.00001 0.00000 0.00004 0.00004 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76105 0.00000 0.00000 0.00004 0.00004 2.76110 R5 2.05839 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75774 -0.00003 0.00000 0.00011 0.00011 2.75785 R7 2.59247 -0.00001 0.00000 -0.00008 -0.00008 2.59240 R8 2.75649 -0.00001 0.00000 0.00008 0.00008 2.75657 R9 2.59008 -0.00006 0.00000 -0.00016 -0.00016 2.58991 R10 2.55905 0.00000 0.00000 -0.00004 -0.00004 2.55901 R11 2.06100 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.05049 -0.00001 0.00000 0.00000 0.00000 2.05049 R14 2.04581 -0.00001 0.00000 -0.00001 -0.00001 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04804 R16 3.92421 -0.00007 0.00000 0.00184 0.00184 3.92605 R17 2.04836 -0.00001 0.00000 -0.00006 -0.00006 2.04830 R18 2.74770 0.00000 0.00000 -0.00019 -0.00019 2.74751 R19 2.69829 -0.00001 0.00000 -0.00002 -0.00002 2.69827 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10879 A2 2.12108 0.00000 0.00000 0.00002 0.00002 2.12109 A3 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12246 -0.00001 0.00000 0.00002 0.00002 2.12248 A5 2.11846 0.00001 0.00000 0.00000 0.00000 2.11846 A6 2.04210 0.00001 0.00000 -0.00002 -0.00002 2.04208 A7 2.05097 0.00001 0.00000 0.00001 0.00001 2.05098 A8 2.10310 0.00004 0.00000 -0.00006 -0.00006 2.10303 A9 2.12246 -0.00005 0.00000 0.00006 0.00006 2.12251 A10 2.06232 0.00002 0.00000 -0.00007 -0.00007 2.06225 A11 2.11006 -0.00012 0.00000 0.00010 0.00010 2.11016 A12 2.10302 0.00009 0.00000 -0.00002 -0.00002 2.10300 A13 2.12383 -0.00002 0.00000 0.00004 0.00004 2.12386 A14 2.04205 0.00001 0.00000 -0.00003 -0.00003 2.04202 A15 2.11725 0.00001 0.00000 -0.00001 -0.00001 2.11725 A16 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A17 2.05844 0.00000 0.00000 -0.00002 -0.00002 2.05842 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14658 0.00001 0.00000 0.00008 0.00008 2.14666 A20 2.12630 0.00001 0.00000 0.00010 0.00010 2.12640 A21 1.94796 -0.00001 0.00000 -0.00001 -0.00001 1.94796 A22 2.13137 0.00001 0.00000 -0.00017 -0.00017 2.13120 A23 1.67322 -0.00019 0.00000 -0.00020 -0.00020 1.67302 A24 2.16428 -0.00002 0.00000 0.00015 0.00015 2.16442 A25 1.72841 0.00015 0.00000 0.00091 0.00091 1.72933 A26 1.97812 0.00001 0.00000 0.00006 0.00006 1.97818 A27 1.43369 0.00001 0.00000 -0.00094 -0.00094 1.43275 A28 2.24681 0.00001 0.00000 0.00019 0.00019 2.24701 A29 2.12808 -0.00020 0.00000 0.00017 0.00017 2.12825 D1 -0.02013 -0.00001 0.00000 -0.00006 -0.00006 -0.02018 D2 -3.14135 -0.00002 0.00000 -0.00008 -0.00008 -3.14143 D3 3.12234 0.00000 0.00000 -0.00002 -0.00002 3.12232 D4 0.00112 -0.00001 0.00000 -0.00004 -0.00004 0.00108 D5 0.00488 0.00001 0.00000 -0.00004 -0.00004 0.00483 D6 -3.13477 0.00001 0.00000 -0.00003 -0.00003 -3.13480 D7 -3.13756 0.00000 0.00000 -0.00008 -0.00008 -3.13764 D8 0.00598 0.00000 0.00000 -0.00007 -0.00007 0.00592 D9 0.00998 0.00000 0.00000 0.00015 0.00015 0.01013 D10 3.02973 -0.00004 0.00000 0.00019 0.00019 3.02992 D11 3.13205 0.00000 0.00000 0.00018 0.00018 3.13222 D12 -0.13139 -0.00003 0.00000 0.00022 0.00022 -0.13117 D13 0.01418 0.00002 0.00000 -0.00015 -0.00015 0.01403 D14 3.02269 0.00000 0.00000 -0.00010 -0.00010 3.02259 D15 -3.00414 0.00005 0.00000 -0.00018 -0.00018 -3.00432 D16 0.00437 0.00003 0.00000 -0.00013 -0.00013 0.00424 D17 2.77195 0.00003 0.00000 0.00040 0.00040 2.77235 D18 0.03376 -0.00001 0.00000 -0.00012 -0.00012 0.03364 D19 -0.49655 0.00000 0.00000 0.00044 0.00044 -0.49612 D20 3.04844 -0.00004 0.00000 -0.00008 -0.00008 3.04836 D21 -0.02961 -0.00003 0.00000 0.00006 0.00006 -0.02955 D22 3.12313 -0.00002 0.00000 0.00005 0.00005 3.12318 D23 -3.03868 0.00001 0.00000 0.00000 0.00000 -3.03868 D24 0.11406 0.00002 0.00000 0.00000 0.00000 0.11406 D25 -2.90402 0.00007 0.00000 -0.00012 -0.00012 -2.90414 D26 -1.07969 0.00014 0.00000 0.00081 0.00081 -1.07889 D27 0.39455 0.00002 0.00000 -0.00045 -0.00045 0.39410 D28 0.10139 0.00005 0.00000 -0.00008 -0.00008 0.10132 D29 1.92572 0.00011 0.00000 0.00085 0.00085 1.92657 D30 -2.88322 -0.00001 0.00000 -0.00041 -0.00041 -2.88363 D31 0.02043 0.00001 0.00000 0.00004 0.00004 0.02048 D32 -3.12319 0.00001 0.00000 0.00003 0.00003 -3.12316 D33 -3.13279 0.00000 0.00000 0.00005 0.00005 -3.13274 D34 0.00678 0.00000 0.00000 0.00003 0.00003 0.00681 D35 0.98940 -0.00001 0.00000 -0.00124 -0.00124 0.98816 D36 -3.13160 -0.00001 0.00000 -0.00126 -0.00126 -3.13286 D37 -1.16776 -0.00001 0.00000 -0.00138 -0.00138 -1.16914 D38 1.81961 -0.00001 0.00000 0.00127 0.00127 1.82088 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004031 0.001800 NO RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-1.008111D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735360 -1.098606 -0.474304 2 6 0 1.589803 -1.543356 0.094818 3 6 0 0.594864 -0.620191 0.635841 4 6 0 0.872996 0.808544 0.530070 5 6 0 2.110844 1.222500 -0.121252 6 6 0 3.004749 0.319452 -0.589460 7 1 0 -1.237121 -0.533218 1.783352 8 1 0 3.484924 -1.788974 -0.861600 9 1 0 1.378025 -2.607907 0.186232 10 6 0 -0.613557 -1.085930 1.088326 11 6 0 -0.069513 1.737420 0.886718 12 1 0 2.291264 2.294788 -0.205750 13 1 0 3.936461 0.624577 -1.060456 14 1 0 0.023317 2.783841 0.620333 15 16 0 -1.982077 -0.199236 -0.602461 16 8 0 -1.479106 1.162838 -0.527221 17 8 0 -3.244632 -0.710542 -0.174305 18 1 0 -0.890051 1.538453 1.566427 19 1 0 -0.854996 -2.141255 1.088498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458257 1.461110 0.000000 4 C 2.848577 2.496936 1.459393 0.000000 5 C 2.429444 2.822787 2.503377 1.458715 0.000000 6 C 1.448006 2.437286 2.862139 2.457017 1.354171 7 H 4.604051 3.444274 2.163450 2.797076 4.233076 8 H 1.090162 2.136948 3.458443 3.937768 3.391930 9 H 2.134633 1.089255 2.183233 3.470651 3.911980 10 C 3.695568 2.459897 1.371837 2.471947 3.770184 11 C 4.214587 3.760841 2.462248 1.370522 2.456645 12 H 3.432851 3.913277 3.476083 2.182163 1.090639 13 H 2.180729 3.397263 3.948815 3.456651 2.138338 14 H 4.860741 4.631919 3.451716 2.152185 2.710259 15 S 4.804114 3.879586 2.889848 3.232598 4.359462 16 O 4.783163 4.138674 2.972080 2.603031 3.613324 17 O 6.000075 4.913020 3.925077 4.445067 5.693908 18 H 4.925675 4.220528 2.780415 2.171436 3.457377 19 H 4.052175 2.705906 2.149565 3.463973 4.644841 6 7 8 9 10 6 C 0.000000 7 H 4.934647 0.000000 8 H 2.179471 5.556114 0.000000 9 H 3.437639 3.700557 2.491510 0.000000 10 C 4.228735 1.085073 4.592824 2.663942 0.000000 11 C 3.693348 2.706115 5.303404 4.633349 2.882349 12 H 2.135005 4.940005 4.304890 5.002407 4.641322 13 H 1.087670 6.016119 2.463465 4.306829 5.314674 14 H 4.052868 3.734194 5.923638 5.576256 3.949653 15 S 5.013746 2.521627 5.699344 4.208803 2.349007 16 O 4.562908 2.876441 5.785032 4.784426 2.901056 17 O 6.347283 2.809619 6.849986 5.009884 2.942399 18 H 4.615547 2.111714 6.008951 4.923557 2.681868 19 H 4.875270 1.792937 4.770942 2.453209 1.082591 11 12 13 14 15 11 C 0.000000 12 H 2.660341 0.000000 13 H 4.591049 2.495356 0.000000 14 H 1.083779 2.462756 4.774952 0.000000 15 S 3.102611 4.963767 5.993123 3.796786 0.000000 16 O 2.077575 3.949726 5.468311 2.490342 1.453922 17 O 4.147248 6.299138 7.357710 4.849913 1.427864 18 H 1.083916 3.719330 5.570539 1.811167 2.985995 19 H 3.962552 5.590394 5.935140 5.024658 2.810888 16 17 18 19 16 O 0.000000 17 O 2.598304 0.000000 18 H 2.207133 3.692178 0.000000 19 H 3.730562 3.058099 3.710781 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718592 -1.139745 -0.451041 2 6 0 1.565435 -1.555312 0.124750 3 6 0 0.584564 -0.606309 0.646410 4 6 0 0.885408 0.815555 0.513651 5 6 0 2.130460 1.197299 -0.143590 6 6 0 3.010537 0.271403 -0.592991 7 1 0 -1.247235 -0.468351 1.789211 8 1 0 3.457613 -1.849191 -0.823851 9 1 0 1.336719 -2.614430 0.236263 10 6 0 -0.631637 -1.044108 1.105891 11 6 0 -0.042720 1.765895 0.850941 12 1 0 2.327936 2.264779 -0.248386 13 1 0 3.947545 0.552655 -1.068323 14 1 0 0.066994 2.805403 0.564653 15 16 0 -1.983855 -0.168568 -0.603721 16 8 0 -1.459479 1.186583 -0.553876 17 8 0 -3.254874 -0.651532 -0.167773 18 1 0 -0.867145 1.593024 1.533079 19 1 0 -0.889752 -2.095287 1.125956 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112181 0.6908794 0.5919529 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 337.3157246011 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\TS PM6 Exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000322 -0.000003 0.000122 Ang= 0.04 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) = -0.372777344256E-02 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9999 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 0.000000147 0.000000978 -0.000001999 2 6 -0.000001648 0.000000433 0.000000516 3 6 0.000005963 0.000001636 -0.000004008 4 6 0.000007044 -0.000007176 0.000006889 5 6 -0.000001405 0.000000502 -0.000000294 6 6 0.000000389 -0.000001227 -0.000000259 7 1 0.000002738 -0.000000272 0.000005157 8 1 0.000000221 0.000000076 0.000000300 9 1 0.000000952 -0.000000062 0.000002051 10 6 -0.000004029 -0.000001736 0.000000804 11 6 0.000002700 0.000007947 0.000011855 12 1 0.000000258 0.000000025 0.000000998 13 1 -0.000000046 -0.000000118 -0.000000230 14 1 -0.000006197 -0.000000515 -0.000009216 15 16 -0.000010460 -0.000000858 -0.000011166 16 8 0.000002302 0.000005768 -0.000005079 17 8 -0.000001149 -0.000000732 0.000002880 18 1 0.000001096 -0.000002382 0.000001118 19 1 0.000001123 -0.000002287 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011855 RMS 0.000004048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000031597 RMS 0.000006742 Search for a saddle point. Step number 4 out of a maximum of 96 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 --- -0.08175 0.00638 0.00728 0.00885 0.01110 Eigenvalues --- 0.01668 0.01885 0.02224 0.02279 0.02390 Eigenvalues --- 0.02582 0.02778 0.03046 0.03266 0.04256 Eigenvalues --- 0.04930 0.06434 0.07027 0.07910 0.08455 Eigenvalues --- 0.10286 0.10717 0.10945 0.11124 0.11210 Eigenvalues --- 0.11333 0.14172 0.14837 0.15017 0.16475 Eigenvalues --- 0.19952 0.23958 0.25885 0.26250 0.26381 Eigenvalues --- 0.26688 0.27404 0.27504 0.27946 0.28057 Eigenvalues --- 0.29433 0.40488 0.41558 0.42637 0.45465 Eigenvalues --- 0.49697 0.62205 0.63833 0.67111 0.70822 Eigenvalues --- 0.87445 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.73828 -0.29035 -0.24570 0.20581 0.17372 A28 R7 D30 R9 R6 1 -0.16015 0.14883 0.14321 0.13311 -0.13184 RFO step: Lambda0=3.912364661D-09 Lambda=-2.05016313D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016376 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 -0.00001 -0.00001 2.75784 R7 2.59240 0.00000 0.00000 0.00001 0.00001 2.59241 R8 2.75657 0.00000 0.00000 -0.00001 -0.00001 2.75657 R9 2.58991 0.00001 0.00000 0.00002 0.00002 2.58994 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92605 0.00001 0.00000 -0.00011 -0.00011 3.92594 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74751 0.00001 0.00000 0.00002 0.00002 2.74754 R19 2.69827 0.00000 0.00000 0.00001 0.00001 2.69828 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10303 0.00000 0.00000 -0.00001 -0.00001 2.10303 A9 2.12251 0.00001 0.00000 0.00001 0.00001 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11016 0.00001 0.00000 -0.00001 -0.00001 2.11016 A12 2.10300 -0.00001 0.00000 -0.00001 -0.00001 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14666 0.00000 0.00000 -0.00002 -0.00002 2.14664 A20 2.12640 0.00000 0.00000 -0.00002 -0.00002 2.12638 A21 1.94796 0.00000 0.00000 0.00002 0.00002 1.94797 A22 2.13120 0.00000 0.00000 0.00002 0.00002 2.13121 A23 1.67302 0.00003 0.00000 0.00003 0.00003 1.67305 A24 2.16442 0.00000 0.00000 -0.00005 -0.00005 2.16438 A25 1.72933 -0.00003 0.00000 -0.00034 -0.00034 1.72899 A26 1.97818 0.00000 0.00000 0.00005 0.00005 1.97823 A27 1.43275 0.00000 0.00000 0.00017 0.00017 1.43292 A28 2.24701 0.00000 0.00000 -0.00005 -0.00005 2.24696 A29 2.12825 0.00003 0.00000 -0.00001 -0.00001 2.12824 D1 -0.02018 0.00000 0.00000 0.00006 0.00006 -0.02013 D2 -3.14143 0.00000 0.00000 0.00009 0.00009 -3.14134 D3 3.12232 0.00000 0.00000 0.00002 0.00002 3.12234 D4 0.00108 0.00000 0.00000 0.00005 0.00005 0.00113 D5 0.00483 0.00000 0.00000 0.00001 0.00001 0.00485 D6 -3.13480 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D7 -3.13764 0.00000 0.00000 0.00005 0.00005 -3.13759 D8 0.00592 0.00000 0.00000 0.00003 0.00003 0.00595 D9 0.01013 0.00000 0.00000 -0.00009 -0.00009 0.01004 D10 3.02992 0.00000 0.00000 -0.00011 -0.00011 3.02981 D11 3.13222 0.00000 0.00000 -0.00012 -0.00012 3.13210 D12 -0.13117 0.00000 0.00000 -0.00014 -0.00014 -0.13131 D13 0.01403 0.00000 0.00000 0.00005 0.00005 0.01408 D14 3.02259 0.00000 0.00000 -0.00009 -0.00009 3.02249 D15 -3.00432 0.00000 0.00000 0.00007 0.00007 -3.00425 D16 0.00424 -0.00001 0.00000 -0.00007 -0.00007 0.00417 D17 2.77235 -0.00001 0.00000 -0.00013 -0.00013 2.77222 D18 0.03364 0.00000 0.00000 -0.00005 -0.00005 0.03359 D19 -0.49612 0.00000 0.00000 -0.00015 -0.00015 -0.49627 D20 3.04836 0.00000 0.00000 -0.00007 -0.00007 3.04829 D21 -0.02955 0.00000 0.00000 0.00001 0.00001 -0.02954 D22 3.12318 0.00000 0.00000 0.00003 0.00003 3.12321 D23 -3.03868 0.00000 0.00000 0.00015 0.00015 -3.03852 D24 0.11406 0.00000 0.00000 0.00017 0.00017 0.11423 D25 -2.90414 0.00000 0.00000 0.00037 0.00037 -2.90377 D26 -1.07889 -0.00002 0.00000 -0.00001 -0.00001 -1.07890 D27 0.39410 0.00000 0.00000 0.00021 0.00021 0.39431 D28 0.10132 0.00000 0.00000 0.00023 0.00023 0.10154 D29 1.92657 -0.00002 0.00000 -0.00016 -0.00016 1.92641 D30 -2.88363 0.00000 0.00000 0.00006 0.00006 -2.88356 D31 0.02048 0.00000 0.00000 -0.00005 -0.00005 0.02043 D32 -3.12316 0.00000 0.00000 -0.00002 -0.00002 -3.12318 D33 -3.13274 0.00000 0.00000 -0.00006 -0.00006 -3.13280 D34 0.00681 0.00000 0.00000 -0.00004 -0.00004 0.00677 D35 0.98816 0.00000 0.00000 0.00032 0.00032 0.98848 D36 -3.13286 0.00000 0.00000 0.00026 0.00026 -3.13259 D37 -1.16914 0.00000 0.00000 0.00036 0.00036 -1.16878 D38 1.82088 0.00000 0.00000 -0.00049 -0.00049 1.82039 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000750 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-8.294629D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0776 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6093 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4948 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6111 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.158 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9035 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4931 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9945 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8337 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6097 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1085 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.857 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0124 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.083 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3415 -DE/DX = 0.0 ! ! A27 A(16,11,18) 82.0906 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7441 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9397 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1565 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9907 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8959 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0617 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2769 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6106 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7735 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3391 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5802 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.6015 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4631 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5155 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8038 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1814 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1347 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2429 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8439 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9276 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4254 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6582 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6933 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9452 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1035 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5351 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3949 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8156 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5803 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.805 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3844 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2198 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1733 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9438 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4927 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3902 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.6176 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.4994 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) -66.9869 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) 104.3287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735360 -1.098606 -0.474304 2 6 0 1.589803 -1.543356 0.094818 3 6 0 0.594864 -0.620191 0.635841 4 6 0 0.872996 0.808544 0.530070 5 6 0 2.110844 1.222500 -0.121252 6 6 0 3.004749 0.319452 -0.589460 7 1 0 -1.237121 -0.533218 1.783352 8 1 0 3.484924 -1.788974 -0.861600 9 1 0 1.378025 -2.607907 0.186232 10 6 0 -0.613557 -1.085930 1.088326 11 6 0 -0.069513 1.737420 0.886718 12 1 0 2.291264 2.294788 -0.205750 13 1 0 3.936461 0.624577 -1.060456 14 1 0 0.023317 2.783841 0.620333 15 16 0 -1.982077 -0.199236 -0.602461 16 8 0 -1.479106 1.162838 -0.527221 17 8 0 -3.244632 -0.710542 -0.174305 18 1 0 -0.890051 1.538453 1.566427 19 1 0 -0.854996 -2.141255 1.088498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458257 1.461110 0.000000 4 C 2.848577 2.496936 1.459393 0.000000 5 C 2.429444 2.822787 2.503377 1.458715 0.000000 6 C 1.448006 2.437286 2.862139 2.457017 1.354171 7 H 4.604051 3.444274 2.163450 2.797076 4.233076 8 H 1.090162 2.136948 3.458443 3.937768 3.391930 9 H 2.134633 1.089255 2.183233 3.470651 3.911980 10 C 3.695568 2.459897 1.371837 2.471947 3.770184 11 C 4.214587 3.760841 2.462248 1.370522 2.456645 12 H 3.432851 3.913277 3.476083 2.182163 1.090639 13 H 2.180729 3.397263 3.948815 3.456651 2.138338 14 H 4.860741 4.631919 3.451716 2.152185 2.710259 15 S 4.804114 3.879586 2.889848 3.232598 4.359462 16 O 4.783163 4.138674 2.972080 2.603031 3.613324 17 O 6.000075 4.913020 3.925077 4.445067 5.693908 18 H 4.925675 4.220528 2.780415 2.171436 3.457377 19 H 4.052175 2.705906 2.149565 3.463973 4.644841 6 7 8 9 10 6 C 0.000000 7 H 4.934647 0.000000 8 H 2.179471 5.556114 0.000000 9 H 3.437639 3.700557 2.491510 0.000000 10 C 4.228735 1.085073 4.592824 2.663942 0.000000 11 C 3.693348 2.706115 5.303404 4.633349 2.882349 12 H 2.135005 4.940005 4.304890 5.002407 4.641322 13 H 1.087670 6.016119 2.463465 4.306829 5.314674 14 H 4.052868 3.734194 5.923638 5.576256 3.949653 15 S 5.013746 2.521627 5.699344 4.208803 2.349007 16 O 4.562908 2.876441 5.785032 4.784426 2.901056 17 O 6.347283 2.809619 6.849986 5.009884 2.942399 18 H 4.615547 2.111714 6.008951 4.923557 2.681868 19 H 4.875270 1.792937 4.770942 2.453209 1.082591 11 12 13 14 15 11 C 0.000000 12 H 2.660341 0.000000 13 H 4.591049 2.495356 0.000000 14 H 1.083779 2.462756 4.774952 0.000000 15 S 3.102611 4.963767 5.993123 3.796786 0.000000 16 O 2.077575 3.949726 5.468311 2.490342 1.453922 17 O 4.147248 6.299138 7.357710 4.849913 1.427864 18 H 1.083916 3.719330 5.570539 1.811167 2.985995 19 H 3.962552 5.590394 5.935140 5.024658 2.810888 16 17 18 19 16 O 0.000000 17 O 2.598304 0.000000 18 H 2.207133 3.692178 0.000000 19 H 3.730562 3.058099 3.710781 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718592 -1.139745 -0.451041 2 6 0 1.565435 -1.555312 0.124750 3 6 0 0.584564 -0.606309 0.646410 4 6 0 0.885408 0.815555 0.513651 5 6 0 2.130460 1.197299 -0.143590 6 6 0 3.010537 0.271403 -0.592991 7 1 0 -1.247235 -0.468351 1.789211 8 1 0 3.457613 -1.849191 -0.823851 9 1 0 1.336719 -2.614430 0.236263 10 6 0 -0.631637 -1.044108 1.105891 11 6 0 -0.042720 1.765895 0.850941 12 1 0 2.327936 2.264779 -0.248386 13 1 0 3.947545 0.552655 -1.068323 14 1 0 0.066994 2.805403 0.564653 15 16 0 -1.983855 -0.168568 -0.603721 16 8 0 -1.459479 1.186583 -0.553876 17 8 0 -3.254874 -0.651532 -0.167773 18 1 0 -0.867145 1.593024 1.533079 19 1 0 -0.889752 -2.095287 1.125956 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112181 0.6908794 0.5919529 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01311 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29453 0.29987 0.33108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99244 1 1 C 1S 0.00815 0.29038 -0.16793 0.37550 -0.14892 2 1PX -0.00532 -0.08266 0.03734 -0.01594 0.09563 3 1PY 0.00230 0.06404 -0.03372 0.06207 0.10132 4 1PZ 0.00229 0.04142 -0.01940 0.00850 -0.04710 5 2 C 1S 0.02044 0.31352 -0.15233 0.15300 -0.36895 6 1PX -0.01011 0.00935 -0.02581 0.16206 0.04615 7 1PY 0.00878 0.11233 -0.04612 0.01498 -0.01342 8 1PZ 0.00328 -0.00477 0.01082 -0.07969 -0.02224 9 3 C 1S 0.06750 0.38693 -0.10605 -0.27093 -0.31980 10 1PX -0.02936 0.04238 -0.05035 0.15111 0.04396 11 1PY 0.00787 0.04434 0.00588 -0.07190 0.19086 12 1PZ -0.00165 -0.03435 0.01766 -0.06425 -0.00619 13 4 C 1S 0.04703 0.38664 -0.09383 -0.29618 0.27747 14 1PX -0.02075 0.01401 -0.05370 0.17128 0.05060 15 1PY -0.01161 -0.05883 0.02785 -0.02852 0.20612 16 1PZ 0.00198 -0.02344 0.01597 -0.07353 -0.03553 17 5 C 1S 0.01235 0.31331 -0.14640 0.12577 0.39192 18 1PX -0.00714 -0.03505 -0.00818 0.14046 -0.02508 19 1PY -0.00487 -0.10195 0.05336 -0.09073 0.00509 20 1PZ 0.00259 0.01689 0.00182 -0.06990 0.01300 21 6 C 1S 0.00692 0.28446 -0.16342 0.35599 0.19451 22 1PX -0.00475 -0.10052 0.04689 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-0.01002 -0.05765 -0.04703 -0.01499 43 1D 0 -0.05506 0.00334 -0.01127 -0.01131 -0.00327 44 1D+1 -0.02963 0.01632 0.02714 -0.00320 -0.00484 45 1D-1 -0.01114 0.00665 0.01362 0.00006 0.00207 46 1D+2 0.00543 -0.02479 -0.07263 -0.01775 0.00298 47 1D-2 0.07480 -0.00618 0.00814 0.01073 0.00621 48 16 O 1S 0.40302 0.17232 0.59204 0.15136 0.03338 49 1PX -0.10518 0.01917 -0.04831 -0.06493 0.01664 50 1PY -0.21449 -0.04578 -0.17578 -0.05217 0.01445 51 1PZ 0.01632 0.01603 -0.00723 -0.04664 0.01549 52 17 O 1S 0.47651 -0.24411 -0.49698 -0.03439 0.04954 53 1PX 0.23621 -0.07415 -0.13657 -0.01029 0.00386 54 1PY 0.11714 -0.02572 -0.02518 0.01212 0.00986 55 1PZ -0.06825 0.03242 0.05100 -0.00947 -0.00913 56 18 H 1S 0.03050 0.07831 0.01718 -0.15475 0.09023 57 19 H 1S 0.03373 0.05443 -0.01883 -0.10070 -0.13833 6 7 8 9 10 O O O O O Eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71678 1 1 C 1S 0.30815 0.26577 0.10559 0.14543 -0.19173 2 1PX -0.08560 0.18384 0.14762 0.00135 -0.05208 3 1PY -0.16064 0.08739 0.17027 -0.11662 0.12763 4 1PZ 0.04256 -0.09419 -0.07209 -0.00368 0.02521 5 2 C 1S 0.26835 -0.20910 -0.29715 -0.04869 0.12727 6 1PX 0.17804 0.11898 0.02564 0.16424 -0.19337 7 1PY -0.03353 -0.05230 0.20079 -0.04619 0.03844 8 1PZ -0.08746 -0.06514 -0.00815 -0.09062 0.09387 9 3 C 1S -0.15304 -0.16659 0.20028 -0.16261 0.13014 10 1PX 0.14891 -0.23831 0.02317 -0.05169 0.10682 11 1PY 0.04238 -0.03089 0.31805 0.09740 -0.10793 12 1PZ -0.06096 0.10573 0.00147 0.00067 -0.07645 13 4 C 1S 0.10520 -0.20154 0.22711 0.13990 -0.15581 14 1PX -0.14441 -0.18320 -0.10341 0.08943 -0.12489 15 1PY 0.13548 0.11254 -0.28260 0.08292 -0.05999 16 1PZ 0.06294 0.08343 0.06122 -0.03759 0.06835 17 5 C 1S -0.29640 -0.17199 -0.28256 0.08110 -0.10916 18 1PX -0.14322 0.15734 -0.06829 -0.15538 0.19426 19 1PY 0.05006 -0.02314 -0.18795 0.05889 -0.06539 20 1PZ 0.07048 -0.08485 0.03768 0.08280 -0.10091 21 6 C 1S -0.25341 0.30966 0.09793 -0.16780 0.18871 22 1PX 0.03506 0.12679 0.06211 -0.05789 0.07496 23 1PY -0.20858 -0.13700 -0.22855 -0.06906 0.10492 24 1PZ -0.01924 -0.06663 -0.03094 0.02955 -0.03905 25 7 H 1S -0.12881 0.21034 -0.07593 0.10792 -0.17717 26 8 H 1S 0.15551 0.17757 0.05645 0.11269 -0.16629 27 9 H 1S 0.11190 -0.08051 -0.25494 -0.02147 0.06551 28 10 C 1S -0.32729 0.32716 -0.16772 0.10095 -0.24093 29 1PX -0.03947 -0.09167 0.07835 -0.16434 0.11442 30 1PY 0.00042 0.01059 0.15467 0.00908 0.03070 31 1PZ 0.01144 0.05289 -0.03183 0.01548 -0.11702 32 11 C 1S 0.37823 0.26301 -0.15397 -0.11646 0.20959 33 1PX 0.01656 -0.09876 0.03090 0.14314 -0.11427 34 1PY 0.00056 0.04046 -0.18318 -0.06419 0.09308 35 1PZ -0.00078 0.05378 0.00328 -0.01975 0.09785 36 12 H 1S -0.12272 -0.06708 -0.24895 0.04955 -0.06184 37 13 H 1S -0.12191 0.19838 0.04968 -0.12429 0.15276 38 14 H 1S 0.17366 0.12867 -0.17568 -0.08343 0.13066 39 15 S 1S -0.03710 0.01419 0.00791 0.41387 0.31703 40 1PX -0.04397 0.04526 -0.00499 0.07479 0.00703 41 1PY 0.01865 -0.04691 0.01636 -0.03752 -0.00533 42 1PZ -0.01790 0.06678 -0.02189 0.00020 -0.04348 43 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 44 1D+1 -0.00511 0.00717 -0.00103 0.00660 0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 46 1D+2 0.00529 0.00478 0.00184 -0.00833 0.00242 47 1D-2 0.00601 -0.00886 0.00420 -0.00765 -0.00220 48 16 O 1S 0.05050 -0.04618 -0.03665 -0.41142 -0.30350 49 1PX 0.03123 0.04679 -0.00920 -0.08620 -0.05596 50 1PY 0.03598 0.02006 -0.03586 -0.24657 -0.16214 51 1PZ 0.03221 0.06666 -0.02039 -0.03960 0.01661 52 17 O 1S 0.06762 -0.04544 0.00985 -0.41210 -0.29647 53 1PX -0.00663 0.01564 -0.00521 0.19166 0.15650 54 1PY 0.00847 -0.01254 0.00731 0.05163 0.06855 55 1PZ -0.00957 0.02528 -0.01154 -0.04631 -0.07748 56 18 H 1S 0.16103 0.18875 -0.07484 -0.11669 0.17104 57 19 H 1S -0.14469 0.15786 -0.17707 0.06745 -0.15042 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 1 1 C 1S 0.03271 -0.03113 0.18268 0.00428 -0.02843 2 1PX 0.27513 -0.12697 0.10994 0.00963 0.16922 3 1PY -0.18983 -0.27659 -0.12775 0.00349 -0.10032 4 1PZ 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823304 Mulliken charges: 1 1 C -0.055109 2 C -0.259785 3 C 0.204482 4 C -0.142516 5 C -0.069793 6 C -0.221130 7 H 0.178579 8 H 0.141275 9 H 0.160587 10 C -0.543412 11 C -0.089199 12 H 0.143325 13 H 0.154486 14 H 0.147753 15 S 1.198138 16 O -0.638810 17 O -0.633169 18 H 0.147604 19 H 0.176696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086165 2 C -0.099199 3 C 0.204482 4 C -0.142516 5 C 0.073532 6 C -0.066644 10 C -0.188137 11 C 0.206158 15 S 1.198138 16 O -0.638810 17 O -0.633169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8208 Y= 0.5586 Z= -0.3797 Tot= 2.9005 N-N= 3.373157246011D+02 E-N=-6.031481089300D+02 KE=-3.430474217042D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168737 -0.903637 2 O -1.101679 -1.079827 3 O -1.080569 -0.893091 4 O -1.018455 -1.014052 5 O -0.992438 -1.003334 6 O -0.905687 -0.908853 7 O -0.848910 -0.859793 8 O -0.775898 -0.777238 9 O -0.747672 -0.660463 10 O -0.716777 -0.679357 11 O -0.636862 -0.621374 12 O -0.613539 -0.579000 13 O -0.593762 -0.609630 14 O -0.561404 -0.453684 15 O -0.544894 -0.420855 16 O -0.540174 -0.425648 17 O -0.531522 -0.525533 18 O -0.518628 -0.427123 19 O -0.513115 -0.530798 20 O -0.496811 -0.469517 21 O -0.481665 -0.445759 22 O -0.457807 -0.442643 23 O -0.443665 -0.332508 24 O -0.436215 -0.436615 25 O -0.427613 -0.277562 26 O -0.401420 -0.384038 27 O -0.380396 -0.366191 28 O -0.343874 -0.288712 29 O -0.312838 -0.335537 30 V -0.038827 -0.289051 31 V -0.013113 -0.177994 32 V 0.022818 -0.163613 33 V 0.030637 -0.238937 34 V 0.040735 -0.195655 35 V 0.088664 -0.205919 36 V 0.100925 -0.068822 37 V 0.138638 -0.214494 38 V 0.140110 -0.210254 39 V 0.156059 -0.225798 40 V 0.165486 -0.197084 41 V 0.179583 -0.216202 42 V 0.185503 -0.207828 43 V 0.189861 -0.214367 44 V 0.203147 -0.217396 45 V 0.205690 -0.238995 46 V 0.209842 -0.244562 47 V 0.210877 -0.255902 48 V 0.212357 -0.238425 49 V 0.219693 -0.221977 50 V 0.221225 -0.212583 51 V 0.222683 -0.224492 52 V 0.234449 -0.256049 53 V 0.279234 -0.063808 54 V 0.288635 -0.119639 55 V 0.294529 -0.095715 56 V 0.299875 -0.102751 57 V 0.331080 -0.035816 Total kinetic energy from orbitals=-3.430474217042D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RPM6|ZDO|C8H8O2S1|SSS14|26-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,2.7353603271,- 1.0986059272,-0.4743041198|C,1.5898033077,-1.5433558902,0.0948184664|C ,0.5948642708,-0.6201913691,0.6358412233|C,0.8729956817,0.8085438967,0 .5300704893|C,2.1108444721,1.2224995528,-0.1212518602|C,3.004748939,0. 3194523887,-0.5894598954|H,-1.2371213347,-0.5332183986,1.7833516819|H, 3.4849241273,-1.7889744681,-0.8615999772|H,1.3780254536,-2.6079073652, 0.1862316321|C,-0.6135567096,-1.085930187,1.0883262954|C,-0.0695132203 ,1.7374198908,0.886718091|H,2.2912636883,2.294787989,-0.2057500061|H,3 .9364607458,0.6245773156,-1.0604564936|H,0.023317425,2.783840982,0.620 3325593|S,-1.9820774504,-0.1992363104,-0.602460854|O,-1.4791056274,1.1 628381334,-0.5272210005|O,-3.2446316591,-0.7105422443,-0.1743049694|H, -0.8900506144,1.5384531405,1.5664273632|H,-0.8549958225,-2.1412551296, 1.0884983743||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=5. 353e-009|RMSF=4.048e-006|Dipole=1.1059412,0.2401533,-0.1465027|PG=C01 [X(C8H8O2S1)]||@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 14:05:36 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\TS PM6 Exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7353603271,-1.0986059272,-0.4743041198 C,0,1.5898033077,-1.5433558902,0.0948184664 C,0,0.5948642708,-0.6201913691,0.6358412233 C,0,0.8729956817,0.8085438967,0.5300704893 C,0,2.1108444721,1.2224995528,-0.1212518602 C,0,3.004748939,0.3194523887,-0.5894598954 H,0,-1.2371213347,-0.5332183986,1.7833516819 H,0,3.4849241273,-1.7889744681,-0.8615999772 H,0,1.3780254536,-2.6079073652,0.1862316321 C,0,-0.6135567096,-1.085930187,1.0883262954 C,0,-0.0695132203,1.7374198908,0.886718091 H,0,2.2912636883,2.294787989,-0.2057500061 H,0,3.9364607458,0.6245773156,-1.0604564936 H,0,0.023317425,2.783840982,0.6203325593 S,0,-1.9820774504,-0.1992363104,-0.602460854 O,0,-1.4791056274,1.1628381334,-0.5272210005 O,0,-3.2446316591,-0.7105422443,-0.1743049694 H,0,-0.8900506144,1.5384531405,1.5664273632 H,0,-0.8549958225,-2.1412551296,1.0884983743 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0776 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6093 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3787 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0023 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4948 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6111 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.158 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9035 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4931 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9992 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1832 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.939 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9945 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8337 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6097 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1085 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.857 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0124 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 99.083 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3415 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 82.0906 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7441 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 121.9397 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1565 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9907 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8959 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0617 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2769 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6106 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7735 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3391 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5802 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6015 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4631 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5155 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8038 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1814 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1347 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2429 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8439 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.9276 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4254 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.6582 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6933 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9452 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.1035 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5351 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3949 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.8156 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.5803 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.805 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 110.3844 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.2198 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1733 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9438 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4927 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3902 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 56.6176 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -179.4994 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) -66.9869 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 104.3287 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735360 -1.098606 -0.474304 2 6 0 1.589803 -1.543356 0.094818 3 6 0 0.594864 -0.620191 0.635841 4 6 0 0.872996 0.808544 0.530070 5 6 0 2.110844 1.222500 -0.121252 6 6 0 3.004749 0.319452 -0.589460 7 1 0 -1.237121 -0.533218 1.783352 8 1 0 3.484924 -1.788974 -0.861600 9 1 0 1.378025 -2.607907 0.186232 10 6 0 -0.613557 -1.085930 1.088326 11 6 0 -0.069513 1.737420 0.886718 12 1 0 2.291264 2.294788 -0.205750 13 1 0 3.936461 0.624577 -1.060456 14 1 0 0.023317 2.783841 0.620333 15 16 0 -1.982077 -0.199236 -0.602461 16 8 0 -1.479106 1.162838 -0.527221 17 8 0 -3.244632 -0.710542 -0.174305 18 1 0 -0.890051 1.538453 1.566427 19 1 0 -0.854996 -2.141255 1.088498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458257 1.461110 0.000000 4 C 2.848577 2.496936 1.459393 0.000000 5 C 2.429444 2.822787 2.503377 1.458715 0.000000 6 C 1.448006 2.437286 2.862139 2.457017 1.354171 7 H 4.604051 3.444274 2.163450 2.797076 4.233076 8 H 1.090162 2.136948 3.458443 3.937768 3.391930 9 H 2.134633 1.089255 2.183233 3.470651 3.911980 10 C 3.695568 2.459897 1.371837 2.471947 3.770184 11 C 4.214587 3.760841 2.462248 1.370522 2.456645 12 H 3.432851 3.913277 3.476083 2.182163 1.090639 13 H 2.180729 3.397263 3.948815 3.456651 2.138338 14 H 4.860741 4.631919 3.451716 2.152185 2.710259 15 S 4.804114 3.879586 2.889848 3.232598 4.359462 16 O 4.783163 4.138674 2.972080 2.603031 3.613324 17 O 6.000075 4.913020 3.925077 4.445067 5.693908 18 H 4.925675 4.220528 2.780415 2.171436 3.457377 19 H 4.052175 2.705906 2.149565 3.463973 4.644841 6 7 8 9 10 6 C 0.000000 7 H 4.934647 0.000000 8 H 2.179471 5.556114 0.000000 9 H 3.437639 3.700557 2.491510 0.000000 10 C 4.228735 1.085073 4.592824 2.663942 0.000000 11 C 3.693348 2.706115 5.303404 4.633349 2.882349 12 H 2.135005 4.940005 4.304890 5.002407 4.641322 13 H 1.087670 6.016119 2.463465 4.306829 5.314674 14 H 4.052868 3.734194 5.923638 5.576256 3.949653 15 S 5.013746 2.521627 5.699344 4.208803 2.349007 16 O 4.562908 2.876441 5.785032 4.784426 2.901056 17 O 6.347283 2.809619 6.849986 5.009884 2.942399 18 H 4.615547 2.111714 6.008951 4.923557 2.681868 19 H 4.875270 1.792937 4.770942 2.453209 1.082591 11 12 13 14 15 11 C 0.000000 12 H 2.660341 0.000000 13 H 4.591049 2.495356 0.000000 14 H 1.083779 2.462756 4.774952 0.000000 15 S 3.102611 4.963767 5.993123 3.796786 0.000000 16 O 2.077575 3.949726 5.468311 2.490342 1.453922 17 O 4.147248 6.299138 7.357710 4.849913 1.427864 18 H 1.083916 3.719330 5.570539 1.811167 2.985995 19 H 3.962552 5.590394 5.935140 5.024658 2.810888 16 17 18 19 16 O 0.000000 17 O 2.598304 0.000000 18 H 2.207133 3.692178 0.000000 19 H 3.730562 3.058099 3.710781 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718592 -1.139745 -0.451041 2 6 0 1.565435 -1.555312 0.124750 3 6 0 0.584564 -0.606309 0.646410 4 6 0 0.885408 0.815555 0.513651 5 6 0 2.130460 1.197299 -0.143590 6 6 0 3.010537 0.271403 -0.592991 7 1 0 -1.247235 -0.468351 1.789211 8 1 0 3.457613 -1.849191 -0.823851 9 1 0 1.336719 -2.614430 0.236263 10 6 0 -0.631637 -1.044108 1.105891 11 6 0 -0.042720 1.765895 0.850941 12 1 0 2.327936 2.264779 -0.248386 13 1 0 3.947545 0.552655 -1.068323 14 1 0 0.066994 2.805403 0.564653 15 16 0 -1.983855 -0.168568 -0.603721 16 8 0 -1.459479 1.186583 -0.553876 17 8 0 -3.254874 -0.651532 -0.167773 18 1 0 -0.867145 1.593024 1.533079 19 1 0 -0.889752 -2.095287 1.125956 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112181 0.6908794 0.5919529 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137394826022 -2.153805320817 -0.852343187452 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 2.958242503312 -2.939113711951 0.235743608859 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 1.104666424652 -1.145757842608 1.221537626182 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.673178918887 1.541175606402 0.970659884449 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 4.025986633102 2.262566681120 -0.271346605072 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.689090483265 0.512877988885 -1.120590820523 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.356932196829 -0.885054309691 3.381119569929 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.533941404109 -3.494464030513 -1.556852612146 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.526032003305 -4.940555853969 0.446471943250 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.193621466905 -1.973077349914 2.089830805095 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.080728682982 3.337057000446 1.608045576232 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.399160624291 4.279812736259 -0.469382045005 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 7.459778479794 1.044366166233 -2.018837211871 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 0.126599666779 5.301443559644 1.067039984938 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.748943220092 -0.318546868395 -1.140867368047 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 -2.758015214623 2.242316679030 -1.046673711179 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 -6.150821339983 -1.231216375018 -0.317045347213 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.638666848216 3.010379241063 2.897100208368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.681387011030 -3.959518356190 2.127749191811 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 337.3157246011 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: "\\icnas2.cc.ic.ac.uk\sss14\Computational 3\Real\Excercise 3\Diels Alder\TS PM6 Exo.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) = -0.372777344728E-02 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 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 -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01311 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27923 0.28864 Alpha virt. eigenvalues -- 0.29453 0.29987 0.33108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99244 1 1 C 1S 0.00815 0.29038 -0.16793 0.37550 -0.14892 2 1PX -0.00532 -0.08266 0.03734 -0.01594 0.09563 3 1PY 0.00230 0.06404 -0.03372 0.06207 0.10132 4 1PZ 0.00229 0.04142 -0.01940 0.00850 -0.04710 5 2 C 1S 0.02044 0.31352 -0.15233 0.15300 -0.36895 6 1PX -0.01011 0.00935 -0.02581 0.16206 0.04615 7 1PY 0.00878 0.11233 -0.04612 0.01498 -0.01342 8 1PZ 0.00328 -0.00477 0.01082 -0.07969 -0.02224 9 3 C 1S 0.06750 0.38693 -0.10605 -0.27093 -0.31980 10 1PX -0.02936 0.04238 -0.05035 0.15111 0.04396 11 1PY 0.00787 0.04434 0.00588 -0.07190 0.19086 12 1PZ -0.00165 -0.03435 0.01766 -0.06425 -0.00619 13 4 C 1S 0.04703 0.38664 -0.09383 -0.29618 0.27747 14 1PX -0.02075 0.01401 -0.05370 0.17128 0.05060 15 1PY -0.01161 -0.05883 0.02785 -0.02852 0.20612 16 1PZ 0.00198 -0.02344 0.01597 -0.07353 -0.03553 17 5 C 1S 0.01235 0.31331 -0.14640 0.12577 0.39192 18 1PX -0.00714 -0.03505 -0.00818 0.14046 -0.02508 19 1PY -0.00487 -0.10195 0.05336 -0.09073 0.00509 20 1PZ 0.00259 0.01689 0.00182 -0.06990 0.01300 21 6 C 1S 0.00692 0.28446 -0.16342 0.35599 0.19451 22 1PX -0.00475 -0.10052 0.04689 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-0.01002 -0.05765 -0.04703 -0.01499 43 1D 0 -0.05506 0.00334 -0.01127 -0.01131 -0.00327 44 1D+1 -0.02963 0.01632 0.02714 -0.00320 -0.00484 45 1D-1 -0.01114 0.00665 0.01362 0.00006 0.00207 46 1D+2 0.00543 -0.02479 -0.07263 -0.01775 0.00298 47 1D-2 0.07480 -0.00618 0.00814 0.01073 0.00621 48 16 O 1S 0.40302 0.17232 0.59204 0.15136 0.03338 49 1PX -0.10518 0.01917 -0.04831 -0.06493 0.01664 50 1PY -0.21449 -0.04578 -0.17578 -0.05217 0.01445 51 1PZ 0.01632 0.01603 -0.00723 -0.04664 0.01549 52 17 O 1S 0.47651 -0.24411 -0.49698 -0.03439 0.04954 53 1PX 0.23621 -0.07415 -0.13657 -0.01029 0.00386 54 1PY 0.11714 -0.02572 -0.02518 0.01212 0.00986 55 1PZ -0.06825 0.03242 0.05100 -0.00947 -0.00913 56 18 H 1S 0.03050 0.07831 0.01718 -0.15475 0.09023 57 19 H 1S 0.03373 0.05443 -0.01883 -0.10070 -0.13833 6 7 8 9 10 O O O O O Eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71678 1 1 C 1S 0.30815 0.26577 0.10559 0.14543 -0.19173 2 1PX -0.08560 0.18384 0.14762 0.00135 -0.05208 3 1PY -0.16064 0.08739 0.17027 -0.11662 0.12763 4 1PZ 0.04256 -0.09419 -0.07209 -0.00368 0.02521 5 2 C 1S 0.26835 -0.20910 -0.29715 -0.04869 0.12727 6 1PX 0.17804 0.11898 0.02564 0.16424 -0.19337 7 1PY -0.03353 -0.05230 0.20079 -0.04619 0.03844 8 1PZ -0.08746 -0.06514 -0.00815 -0.09062 0.09387 9 3 C 1S -0.15304 -0.16659 0.20028 -0.16261 0.13014 10 1PX 0.14891 -0.23831 0.02317 -0.05169 0.10682 11 1PY 0.04238 -0.03089 0.31805 0.09740 -0.10793 12 1PZ -0.06096 0.10573 0.00147 0.00067 -0.07645 13 4 C 1S 0.10520 -0.20154 0.22711 0.13990 -0.15581 14 1PX -0.14441 -0.18320 -0.10341 0.08943 -0.12489 15 1PY 0.13548 0.11254 -0.28260 0.08292 -0.05999 16 1PZ 0.06294 0.08343 0.06122 -0.03759 0.06835 17 5 C 1S -0.29640 -0.17199 -0.28256 0.08110 -0.10916 18 1PX -0.14322 0.15734 -0.06829 -0.15538 0.19426 19 1PY 0.05006 -0.02314 -0.18795 0.05889 -0.06539 20 1PZ 0.07048 -0.08485 0.03768 0.08280 -0.10091 21 6 C 1S -0.25341 0.30966 0.09793 -0.16780 0.18871 22 1PX 0.03506 0.12679 0.06211 -0.05789 0.07496 23 1PY -0.20858 -0.13700 -0.22855 -0.06906 0.10492 24 1PZ -0.01924 -0.06663 -0.03094 0.02955 -0.03905 25 7 H 1S -0.12881 0.21034 -0.07593 0.10792 -0.17717 26 8 H 1S 0.15551 0.17757 0.05645 0.11269 -0.16629 27 9 H 1S 0.11190 -0.08051 -0.25494 -0.02147 0.06551 28 10 C 1S -0.32729 0.32716 -0.16772 0.10095 -0.24093 29 1PX -0.03947 -0.09167 0.07835 -0.16434 0.11442 30 1PY 0.00042 0.01059 0.15467 0.00908 0.03070 31 1PZ 0.01144 0.05289 -0.03183 0.01548 -0.11702 32 11 C 1S 0.37823 0.26301 -0.15397 -0.11646 0.20959 33 1PX 0.01656 -0.09876 0.03090 0.14314 -0.11427 34 1PY 0.00056 0.04046 -0.18318 -0.06419 0.09308 35 1PZ -0.00078 0.05378 0.00328 -0.01975 0.09785 36 12 H 1S -0.12272 -0.06708 -0.24895 0.04955 -0.06184 37 13 H 1S -0.12191 0.19838 0.04968 -0.12429 0.15276 38 14 H 1S 0.17366 0.12867 -0.17568 -0.08343 0.13066 39 15 S 1S -0.03710 0.01419 0.00791 0.41387 0.31703 40 1PX -0.04397 0.04526 -0.00499 0.07479 0.00703 41 1PY 0.01865 -0.04691 0.01636 -0.03752 -0.00533 42 1PZ -0.01790 0.06678 -0.02189 0.00020 -0.04348 43 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 44 1D+1 -0.00511 0.00717 -0.00103 0.00660 0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 46 1D+2 0.00529 0.00478 0.00184 -0.00833 0.00242 47 1D-2 0.00601 -0.00886 0.00420 -0.00765 -0.00220 48 16 O 1S 0.05050 -0.04618 -0.03665 -0.41142 -0.30350 49 1PX 0.03123 0.04679 -0.00920 -0.08620 -0.05596 50 1PY 0.03598 0.02006 -0.03586 -0.24657 -0.16214 51 1PZ 0.03221 0.06666 -0.02039 -0.03960 0.01661 52 17 O 1S 0.06762 -0.04544 0.00985 -0.41210 -0.29647 53 1PX -0.00663 0.01564 -0.00521 0.19166 0.15650 54 1PY 0.00847 -0.01254 0.00731 0.05163 0.06855 55 1PZ -0.00957 0.02528 -0.01154 -0.04631 -0.07748 56 18 H 1S 0.16103 0.18875 -0.07484 -0.11669 0.17104 57 19 H 1S -0.14469 0.15786 -0.17707 0.06745 -0.15042 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 1 1 C 1S 0.03271 -0.03113 0.18268 0.00428 -0.02843 2 1PX 0.27513 -0.12697 0.10994 0.00963 0.16922 3 1PY -0.18983 -0.27659 -0.12775 0.00349 -0.10032 4 1PZ 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823304 Mulliken charges: 1 1 C -0.055109 2 C -0.259785 3 C 0.204482 4 C -0.142516 5 C -0.069793 6 C -0.221130 7 H 0.178579 8 H 0.141275 9 H 0.160587 10 C -0.543412 11 C -0.089199 12 H 0.143325 13 H 0.154486 14 H 0.147753 15 S 1.198138 16 O -0.638810 17 O -0.633169 18 H 0.147604 19 H 0.176696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086165 2 C -0.099199 3 C 0.204482 4 C -0.142516 5 C 0.073532 6 C -0.066644 10 C -0.188137 11 C 0.206158 15 S 1.198138 16 O -0.638810 17 O -0.633169 APT charges: 1 1 C 0.118552 2 C -0.407770 3 C 0.488802 4 C -0.430043 5 C 0.039142 6 C -0.438937 7 H 0.186821 8 H 0.172900 9 H 0.183923 10 C -0.885504 11 C 0.039278 12 H 0.161260 13 H 0.201002 14 H 0.185739 15 S 1.399857 16 O -0.536340 17 O -0.835871 18 H 0.129436 19 H 0.227735 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291453 2 C -0.223847 3 C 0.488802 4 C -0.430043 5 C 0.200403 6 C -0.237936 10 C -0.470948 11 C 0.354453 15 S 1.399857 16 O -0.536340 17 O -0.835871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8208 Y= 0.5586 Z= -0.3797 Tot= 2.9005 N-N= 3.373157246011D+02 E-N=-6.031481089265D+02 KE=-3.430474217072D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168737 -0.903637 2 O -1.101679 -1.079827 3 O -1.080569 -0.893091 4 O -1.018455 -1.014052 5 O -0.992438 -1.003334 6 O -0.905687 -0.908853 7 O -0.848910 -0.859793 8 O -0.775898 -0.777238 9 O -0.747672 -0.660463 10 O -0.716777 -0.679357 11 O -0.636862 -0.621374 12 O -0.613539 -0.579000 13 O -0.593762 -0.609630 14 O -0.561404 -0.453684 15 O -0.544894 -0.420855 16 O -0.540174 -0.425648 17 O -0.531522 -0.525533 18 O -0.518628 -0.427123 19 O -0.513115 -0.530798 20 O -0.496811 -0.469517 21 O -0.481665 -0.445759 22 O -0.457807 -0.442643 23 O -0.443665 -0.332508 24 O -0.436215 -0.436615 25 O -0.427613 -0.277562 26 O -0.401420 -0.384038 27 O -0.380396 -0.366191 28 O -0.343874 -0.288712 29 O -0.312838 -0.335537 30 V -0.038827 -0.289051 31 V -0.013113 -0.177994 32 V 0.022818 -0.163614 33 V 0.030637 -0.238937 34 V 0.040735 -0.195655 35 V 0.088664 -0.205919 36 V 0.100925 -0.068822 37 V 0.138638 -0.214494 38 V 0.140110 -0.210254 39 V 0.156059 -0.225798 40 V 0.165486 -0.197084 41 V 0.179583 -0.216202 42 V 0.185503 -0.207828 43 V 0.189861 -0.214367 44 V 0.203147 -0.217396 45 V 0.205690 -0.238995 46 V 0.209842 -0.244562 47 V 0.210877 -0.255902 48 V 0.212357 -0.238425 49 V 0.219693 -0.221977 50 V 0.221225 -0.212583 51 V 0.222683 -0.224492 52 V 0.234449 -0.256049 53 V 0.279234 -0.063808 54 V 0.288635 -0.119639 55 V 0.294529 -0.095715 56 V 0.299875 -0.102751 57 V 0.331080 -0.035816 Total kinetic energy from orbitals=-3.430474217072D+01 Exact polarizability: 159.955 11.125 117.261 -17.458 0.060 47.186 Approx polarizability: 127.248 14.940 106.605 -18.814 -1.835 37.923 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 --- -351.4979 -2.0518 -1.3133 -0.5074 0.0404 0.3797 Low frequencies --- 0.8920 66.0951 95.9919 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2712658 37.4113734 41.2818811 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 -- -351.4979 66.0951 95.9919 Red. masses -- 7.2502 7.5114 5.8494 Frc consts -- 0.5278 0.0193 0.0318 IR Inten -- 33.3262 3.0366 0.9167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7705 158.3273 218.2746 Red. masses -- 4.9989 13.1325 5.5492 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9415 6.9578 38.8121 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.08 0.17 0.04 0.01 -0.14 0.22 0.13 0.33 15 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 16 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 17 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 18 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 19 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.18 0.13 -0.37 7 8 9 A A A Frequencies -- 239.2729 291.7636 303.9938 Red. masses -- 3.7027 10.5541 10.8783 Frc consts -- 0.1249 0.5293 0.5923 IR Inten -- 8.2813 42.1567 109.5437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 4 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 5 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 7 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 8 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 9 1 0.22 0.00 0.38 0.04 0.00 0.04 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 12 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 14 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 17 8 -0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 0.22 -0.09 18 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 19 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0305 419.6468 436.5407 Red. masses -- 2.7378 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.6143 4.4540 8.3244 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.15 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.12 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 16 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 17 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 19 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2510 489.3903 558.2136 Red. masses -- 2.8237 4.8021 6.7801 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6029 0.5122 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5361 712.6769 747.4975 Red. masses -- 1.4187 1.7316 1.1258 Frc consts -- 0.4184 0.5182 0.3706 IR Inten -- 21.3805 0.6878 7.5377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 0.01 -0.09 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.03 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.41 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7959 822.3764 855.4553 Red. masses -- 1.2854 5.2321 2.8850 Frc consts -- 0.5015 2.0848 1.2439 IR Inten -- 51.7311 5.3775 28.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.3845 897.8470 945.4676 Red. masses -- 4.4458 1.6019 1.5383 Frc consts -- 2.0906 0.7608 0.8102 IR Inten -- 84.2557 16.4687 6.3033 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.07 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 15 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 17 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 18 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 19 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6313 962.5788 985.6929 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0085 1.4706 3.7758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.27 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 -0.30 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5577 1058.0239 1106.3654 Red. masses -- 1.3832 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5142 19.8373 4.0105 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 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9196 1178.5583 1194.4465 Red. masses -- 1.3699 11.5595 1.0587 Frc consts -- 1.0991 9.4600 0.8900 IR Inten -- 11.9717 266.7456 1.8166 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.06 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.01 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4421 1301.9198 1322.5881 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0054 27.1138 23.0288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6718 1382.1763 1448.0893 Red. masses -- 1.9048 1.9546 6.5212 Frc consts -- 2.0747 2.2000 8.0570 IR Inten -- 7.2015 14.5201 16.7544 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 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 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.11 -0.08 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.7609 1651.1240 1658.8269 Red. masses -- 8.3366 9.6259 9.8551 Frc consts -- 12.1496 15.4615 15.9777 IR Inten -- 140.3259 98.4111 18.0668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.04 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.06 -0.08 0.06 0.02 -0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 43 44 45 A A A Frequencies -- 1734.2804 2707.7514 2709.9287 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0372 4.7355 4.7331 IR Inten -- 48.6762 34.8028 63.6188 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 19 1 0.00 -0.02 0.00 0.02 0.07 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8969 2746.8363 2756.4944 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5790 50.2040 71.8997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2317 2765.5654 2776.0138 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7896 IR Inten -- 225.1300 209.3931 112.0075 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 0.07 0.69 -0.19 0.02 0.22 -0.06 0.02 0.17 -0.05 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 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.337402612.237813048.79210 X 0.99981 -0.00228 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03316 0.02841 Rotational constants (GHZ): 2.01122 0.69088 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.8 (Joules/Mol) 82.76788 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.10 138.11 155.06 227.80 314.05 (Kelvin) 344.26 419.78 437.38 500.74 603.78 628.08 644.93 704.12 803.14 1017.99 1025.38 1075.48 1170.87 1183.21 1230.81 1285.38 1291.80 1360.32 1374.94 1384.93 1418.19 1497.13 1522.26 1591.81 1678.93 1695.68 1718.54 1829.32 1873.17 1902.91 1956.26 1988.64 2083.47 2262.85 2375.60 2386.68 2495.24 3895.85 3898.98 3947.85 3952.08 3965.98 3972.79 3979.03 3994.06 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857251D-44 -44.066892 -101.467768 Total V=0 0.400231D+17 16.602311 38.228233 Vib (Bot) 0.104640D-57 -57.980301 -133.504576 Vib (Bot) 1 0.312200D+01 0.494433 1.138474 Vib (Bot) 2 0.213959D+01 0.330331 0.760616 Vib (Bot) 3 0.190134D+01 0.279059 0.642556 Vib (Bot) 4 0.127754D+01 0.106374 0.244935 Vib (Bot) 5 0.906868D+00 -0.042456 -0.097758 Vib (Bot) 6 0.819757D+00 -0.086315 -0.198747 Vib (Bot) 7 0.654808D+00 -0.183886 -0.423414 Vib (Bot) 8 0.624181D+00 -0.204689 -0.471315 Vib (Bot) 9 0.530801D+00 -0.275068 -0.633368 Vib (Bot) 10 0.418535D+00 -0.378268 -0.870995 Vib (Bot) 11 0.397090D+00 -0.401111 -0.923591 Vib (Bot) 12 0.383112D+00 -0.416674 -0.959427 Vib (Bot) 13 0.338981D+00 -0.469824 -1.081810 Vib (Bot) 14 0.278912D+00 -0.554532 -1.276857 Vib (V=0) 0.488542D+03 2.688902 6.191426 Vib (V=0) 1 0.366179D+01 0.563693 1.297951 Vib (V=0) 2 0.269724D+01 0.430920 0.992229 Vib (V=0) 3 0.246598D+01 0.391989 0.902589 Vib (V=0) 4 0.187190D+01 0.272282 0.626953 Vib (V=0) 5 0.153557D+01 0.186270 0.428903 Vib (V=0) 6 0.146021D+01 0.164415 0.378580 Vib (V=0) 7 0.132388D+01 0.121848 0.280564 Vib (V=0) 8 0.129975D+01 0.113860 0.262173 Vib (V=0) 9 0.122921D+01 0.089627 0.206373 Vib (V=0) 10 0.115205D+01 0.061472 0.141544 Vib (V=0) 11 0.113850D+01 0.056333 0.129711 Vib (V=0) 12 0.112990D+01 0.053040 0.122130 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956962D+06 5.980895 13.771519 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000148 0.000000979 -0.000001999 2 6 -0.000001649 0.000000434 0.000000517 3 6 0.000005966 0.000001638 -0.000004009 4 6 0.000007047 -0.000007179 0.000006888 5 6 -0.000001407 0.000000502 -0.000000293 6 6 0.000000389 -0.000001229 -0.000000259 7 1 0.000002738 -0.000000272 0.000005157 8 1 0.000000221 0.000000076 0.000000300 9 1 0.000000952 -0.000000062 0.000002051 10 6 -0.000004031 -0.000001736 0.000000804 11 6 0.000002696 0.000007948 0.000011853 12 1 0.000000258 0.000000025 0.000000998 13 1 -0.000000046 -0.000000118 -0.000000230 14 1 -0.000006197 -0.000000515 -0.000009217 15 16 -0.000010457 -0.000000859 -0.000011165 16 8 0.000002303 0.000005770 -0.000005077 17 8 -0.000001150 -0.000000734 0.000002880 18 1 0.000001097 -0.000002382 0.000001118 19 1 0.000001123 -0.000002287 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011853 RMS 0.000004048 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031593 RMS 0.000006741 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 --- -0.04908 0.00557 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04257 Eigenvalues --- 0.04717 0.06361 0.07158 0.08028 0.08476 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11380 0.14280 0.14804 0.14990 0.16466 Eigenvalues --- 0.20326 0.24759 0.26095 0.26240 0.26410 Eigenvalues --- 0.26900 0.27406 0.27554 0.27991 0.28044 Eigenvalues --- 0.31128 0.40350 0.41657 0.43524 0.45663 Eigenvalues --- 0.49732 0.64046 0.64528 0.67275 0.71105 Eigenvalues --- 0.96950 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.74609 -0.32288 -0.27503 0.21038 0.16769 D30 A28 R7 R6 R9 1 0.16646 -0.15384 0.12880 -0.11360 0.11278 Angle between quadratic step and forces= 75.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014950 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75785 0.00000 0.00000 -0.00001 -0.00001 2.75785 R7 2.59240 0.00000 0.00000 0.00001 0.00001 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58991 0.00001 0.00000 0.00002 0.00002 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92605 0.00001 0.00000 -0.00003 -0.00003 3.92602 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74751 0.00001 0.00000 0.00001 0.00001 2.74753 R19 2.69827 0.00000 0.00000 0.00001 0.00001 2.69828 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10303 0.00000 0.00000 -0.00001 -0.00001 2.10303 A9 2.12251 0.00001 0.00000 0.00001 0.00001 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11016 0.00001 0.00000 -0.00001 -0.00001 2.11016 A12 2.10300 -0.00001 0.00000 -0.00001 -0.00001 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14666 0.00000 0.00000 -0.00002 -0.00002 2.14664 A20 2.12640 0.00000 0.00000 -0.00002 -0.00002 2.12638 A21 1.94796 0.00000 0.00000 0.00002 0.00002 1.94797 A22 2.13120 0.00000 0.00000 0.00002 0.00002 2.13122 A23 1.67302 0.00003 0.00000 0.00003 0.00003 1.67305 A24 2.16442 0.00000 0.00000 -0.00005 -0.00005 2.16438 A25 1.72933 -0.00003 0.00000 -0.00030 -0.00030 1.72903 A26 1.97818 0.00000 0.00000 0.00004 0.00004 1.97823 A27 1.43275 0.00000 0.00000 0.00014 0.00014 1.43289 A28 2.24701 0.00000 0.00000 -0.00004 -0.00004 2.24697 A29 2.12825 0.00003 0.00000 -0.00002 -0.00002 2.12823 D1 -0.02018 0.00000 0.00000 0.00006 0.00006 -0.02013 D2 -3.14143 0.00000 0.00000 0.00009 0.00009 -3.14134 D3 3.12232 0.00000 0.00000 0.00002 0.00002 3.12234 D4 0.00108 0.00000 0.00000 0.00005 0.00005 0.00113 D5 0.00483 0.00000 0.00000 0.00001 0.00001 0.00484 D6 -3.13480 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D7 -3.13764 0.00000 0.00000 0.00005 0.00005 -3.13759 D8 0.00592 0.00000 0.00000 0.00003 0.00003 0.00595 D9 0.01013 0.00000 0.00000 -0.00008 -0.00008 0.01004 D10 3.02992 0.00000 0.00000 -0.00009 -0.00009 3.02983 D11 3.13222 0.00000 0.00000 -0.00012 -0.00012 3.13211 D12 -0.13117 0.00000 0.00000 -0.00013 -0.00013 -0.13130 D13 0.01403 0.00000 0.00000 0.00004 0.00004 0.01407 D14 3.02259 0.00000 0.00000 -0.00010 -0.00010 3.02249 D15 -3.00432 0.00000 0.00000 0.00005 0.00005 -3.00427 D16 0.00424 -0.00001 0.00000 -0.00009 -0.00009 0.00415 D17 2.77235 -0.00001 0.00000 -0.00010 -0.00010 2.77225 D18 0.03364 0.00000 0.00000 -0.00005 -0.00005 0.03359 D19 -0.49612 0.00000 0.00000 -0.00011 -0.00011 -0.49622 D20 3.04836 0.00000 0.00000 -0.00006 -0.00006 3.04830 D21 -0.02955 0.00000 0.00000 0.00002 0.00002 -0.02953 D22 3.12318 0.00000 0.00000 0.00003 0.00003 3.12322 D23 -3.03868 0.00000 0.00000 0.00016 0.00016 -3.03852 D24 0.11406 0.00000 0.00000 0.00017 0.00017 0.11423 D25 -2.90414 0.00000 0.00000 0.00034 0.00034 -2.90380 D26 -1.07889 -0.00002 0.00000 0.00000 0.00000 -1.07889 D27 0.39410 0.00000 0.00000 0.00018 0.00018 0.39428 D28 0.10132 0.00000 0.00000 0.00020 0.00020 0.10151 D29 1.92657 -0.00002 0.00000 -0.00014 -0.00014 1.92643 D30 -2.88363 0.00000 0.00000 0.00004 0.00004 -2.88359 D31 0.02048 0.00000 0.00000 -0.00005 -0.00005 0.02043 D32 -3.12316 0.00000 0.00000 -0.00003 -0.00003 -3.12319 D33 -3.13274 0.00000 0.00000 -0.00006 -0.00006 -3.13280 D34 0.00681 0.00000 0.00000 -0.00004 -0.00004 0.00677 D35 0.98816 0.00000 0.00000 0.00029 0.00029 0.98845 D36 -3.13286 0.00000 0.00000 0.00025 0.00025 -3.13261 D37 -1.16914 0.00000 0.00000 0.00034 0.00034 -1.16881 D38 1.82088 0.00000 0.00000 -0.00046 -0.00046 1.82041 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000655 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-7.860743D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0776 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6093 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4948 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6111 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.158 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9035 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4931 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1832 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9945 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8337 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6097 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1085 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.857 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0124 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.083 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3415 -DE/DX = 0.0 ! ! A27 A(16,11,18) 82.0906 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7441 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9397 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1565 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9907 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8959 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0617 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2769 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6106 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7735 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3391 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5802 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.6015 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4631 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5155 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8038 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1814 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1347 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2429 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8439 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9276 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4254 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6582 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6933 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9452 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.1035 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5351 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3949 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8156 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5803 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.805 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3844 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2198 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1733 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.9438 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4927 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3902 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.6176 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.4994 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) -66.9869 -DE/DX = 0.0 ! ! 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THOREAU Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 14:05:40 2018.