Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9564. 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 09-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Tr ansition State\TS Tutorial\method3\42cycloaddition_exoTS_opt_fre_sem.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------------------- optimisation of sem optimised 42 cycloaddition exo TS using sem pm6 ------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.74437 -1.09782 -0.46894 C -1.60276 -1.54932 0.10414 C -0.60083 -0.63132 0.64032 C -0.86717 0.79612 0.52579 C -2.09723 1.21845 -0.12956 C -3.00047 0.32077 -0.59324 H 0.84274 -2.15911 1.09087 H -3.49945 -1.78429 -0.85218 H -1.40062 -2.61492 0.20267 C 0.60262 -1.1048 1.09852 C 0.09122 1.71976 0.87365 H -2.26777 2.29168 -0.2215 H -3.92866 0.63252 -1.06633 H 0.8852 1.52305 1.58584 O 1.45056 1.19574 -0.51082 S 1.98787 -0.15497 -0.61581 O 3.25402 -0.65221 -0.18601 H 0.00489 2.76551 0.5998 H 1.23509 -0.55432 1.78437 Add virtual bond connecting atoms O15 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) 1.4608 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4566 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.372 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4563 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3757 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) 1.0813 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0846 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0098 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4574 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4266 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8124 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5016 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.686 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5846 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3819 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0232 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4875 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4847 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6576 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2958 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.709 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4971 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6552 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0912 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2497 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1367 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0045 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8588 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.93 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.244 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.7343 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.6596 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.0045 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 121.8781 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 84.8316 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.5148 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 97.546 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 122.7259 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.9425 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1913 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9862 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.864 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0692 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2708 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6285 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7825 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3183 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5621 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.6919 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4071 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.4631 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.9134 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.8569 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1307 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.1872 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.8044 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -159.2667 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.6429 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 27.8948 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.8482 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.8646 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 173.8094 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.9034 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -25.4318 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 63.0081 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4359 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 162.8022 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -108.7579 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.3301 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.2745 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.8302 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4678 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4275 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -57.4282 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 65.9109 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,16) 178.9982 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) -102.6996 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 -2.744366 -1.097818 -0.468941 2 6 0 -1.602758 -1.549315 0.104138 3 6 0 -0.600829 -0.631319 0.640317 4 6 0 -0.867174 0.796123 0.525786 5 6 0 -2.097227 1.218452 -0.129557 6 6 0 -3.000472 0.320768 -0.593242 7 1 0 0.842735 -2.159109 1.090868 8 1 0 -3.499446 -1.784292 -0.852178 9 1 0 -1.400618 -2.614917 0.202673 10 6 0 0.602621 -1.104798 1.098518 11 6 0 0.091218 1.719758 0.873648 12 1 0 -2.267774 2.291675 -0.221499 13 1 0 -3.928655 0.632521 -1.066332 14 1 0 0.885197 1.523050 1.585840 15 8 0 1.450556 1.195736 -0.510821 16 16 0 1.987869 -0.154966 -0.615806 17 8 0 3.254019 -0.652208 -0.186010 18 1 0 0.004892 2.765509 0.599804 19 1 0 1.235090 -0.554320 1.784367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354820 0.000000 3 C 2.458216 1.460844 0.000000 4 C 2.846110 2.493983 1.456588 0.000000 5 C 2.428802 2.821285 2.500713 1.456320 0.000000 6 C 1.446868 2.436628 2.861193 2.455432 1.355246 7 H 4.052979 2.706644 2.149655 3.460708 4.641199 8 H 1.090075 2.137096 3.458160 3.935249 3.391883 9 H 2.135021 1.089072 2.183084 3.467587 3.910289 10 C 3.695849 2.459692 1.372014 2.470186 3.767604 11 C 4.216849 3.761454 2.461897 1.375727 2.459069 12 H 3.431768 3.911712 3.473518 2.181007 1.090572 13 H 2.180250 3.397088 3.947704 3.454601 2.138923 14 H 4.925932 4.221941 2.782731 2.173233 3.454015 15 O 4.781162 4.151651 2.978494 2.570237 3.568283 16 S 4.827483 3.918562 2.916524 3.218551 4.337133 17 O 6.021565 4.947451 3.942475 4.425895 5.669073 18 H 4.860651 4.631191 3.450649 2.155101 2.710029 19 H 4.605307 3.444788 2.164573 2.797720 4.232040 6 7 8 9 10 6 C 0.000000 7 H 4.874039 0.000000 8 H 2.178830 4.771839 0.000000 9 H 3.436751 2.455460 2.491531 0.000000 10 C 4.228069 1.081335 4.592807 2.663825 0.000000 11 C 3.696956 3.956965 5.305630 4.633054 2.879274 12 H 2.135302 5.586327 4.304449 5.000653 4.638711 13 H 1.087441 5.934044 2.463954 4.306646 5.313879 14 H 4.614358 3.715521 6.008955 4.925533 2.687549 15 O 4.536961 3.766940 5.787885 4.812416 2.932818 16 S 5.011026 2.870654 5.728979 4.266510 2.400000 17 O 6.342805 3.116963 6.880021 5.066453 2.980732 18 H 4.053681 5.019461 5.923624 5.575137 3.947819 19 H 4.935462 1.791712 5.556980 3.700645 1.083251 11 12 13 14 15 11 C 0.000000 12 H 2.662946 0.000000 13 H 4.594016 2.495007 0.000000 14 H 1.084580 3.714631 5.567785 0.000000 15 O 2.009764 3.887257 5.437069 2.196077 0.000000 16 S 3.054562 4.924635 5.985680 2.979743 1.457437 17 O 4.092971 6.257628 7.349578 3.671855 2.602475 18 H 1.084453 2.462533 4.774771 1.814086 2.405747 19 H 2.703569 4.938952 6.016589 2.115964 2.894306 16 17 18 19 16 S 0.000000 17 O 1.426573 0.000000 18 H 3.733508 4.780703 0.000000 19 H 2.546957 2.822772 3.733342 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 -2.744366 -1.097818 -0.468941 2 6 0 -1.602758 -1.549315 0.104138 3 6 0 -0.600829 -0.631319 0.640317 4 6 0 -0.867174 0.796123 0.525786 5 6 0 -2.097227 1.218452 -0.129557 6 6 0 -3.000472 0.320768 -0.593242 7 1 0 0.842735 -2.159109 1.090868 8 1 0 -3.499446 -1.784292 -0.852178 9 1 0 -1.400618 -2.614917 0.202673 10 6 0 0.602621 -1.104798 1.098518 11 6 0 0.091218 1.719758 0.873648 12 1 0 -2.267774 2.291675 -0.221499 13 1 0 -3.928655 0.632521 -1.066332 14 1 0 0.885197 1.523050 1.585840 15 8 0 1.450556 1.195736 -0.510821 16 16 0 1.987869 -0.154966 -0.615806 17 8 0 3.254019 -0.652207 -0.186010 18 1 0 0.004892 2.765509 0.599804 19 1 0 1.235090 -0.554320 1.784367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0130863 0.6903576 0.5922812 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.186099924671 -2.074575890823 -0.886170083956 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 -3.028773335051 -2.927781270995 0.196792278552 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 -1.135402161410 -1.193019976925 1.210023746757 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 -1.638721642947 1.504454403744 0.993591523031 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 -3.963185052734 2.302540228856 -0.244827270072 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 -5.670070498009 0.606163077900 -1.121064932000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.592538854896 -4.080124286581 2.061441745655 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 -6.612994152905 -3.371823946363 -1.610383057944 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 -2.646783814851 -4.941477164592 0.382996443056 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 1.138788877490 -2.087765300717 2.075898150571 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 0.172376522567 3.249871852049 1.650955435069 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 -4.285472457218 4.330637733605 -0.418572470182 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 -7.424082251038 1.195290625377 -2.015075468206 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.672779439461 2.878147812305 2.996803269101 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 2.741153202136 2.259614141240 -0.965311814401 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 3.756527974306 -0.292842584867 -1.163704712462 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 6.149204847975 -1.232493454298 -0.351507979452 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.009243749931 5.226054822582 1.133465271935 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.333981930541 -1.047512472528 3.371964929085 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 337.4092856403 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) = -0.355063545834E-02 A.U. after 22 cycles NFock= 21 Conv=0.71D-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=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.40D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=8.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.88D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.74D-06 Max=9.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.62D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.40D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.07D-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 -- -1.17050 -1.10101 -1.08284 -1.01665 -0.99030 Alpha occ. eigenvalues -- -0.90397 -0.84751 -0.77471 -0.75027 -0.71698 Alpha occ. eigenvalues -- -0.63545 -0.61220 -0.59191 -0.56523 -0.54681 Alpha occ. eigenvalues -- -0.54129 -0.52948 -0.51835 -0.51242 -0.49643 Alpha occ. eigenvalues -- -0.48093 -0.45680 -0.44733 -0.43496 -0.42968 Alpha occ. eigenvalues -- -0.39939 -0.37785 -0.34502 -0.31059 Alpha virt. eigenvalues -- -0.03531 -0.01718 0.02060 0.03130 0.04151 Alpha virt. eigenvalues -- 0.08928 0.10013 0.14089 0.14225 0.15899 Alpha virt. eigenvalues -- 0.16779 0.18106 0.18671 0.19130 0.20463 Alpha virt. eigenvalues -- 0.20635 0.20986 0.21163 0.21427 0.22150 Alpha virt. eigenvalues -- 0.22325 0.22467 0.23699 0.27524 0.28482 Alpha virt. eigenvalues -- 0.29036 0.29634 0.32713 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17050 -1.10101 -1.08284 -1.01665 -0.99030 1 1 C 1S 0.00669 0.27130 -0.19599 0.37669 -0.14186 2 1PX 0.00462 0.07942 -0.04681 0.01848 -0.09300 3 1PY 0.00184 0.05805 -0.03868 0.06066 0.10519 4 1PZ 0.00199 0.03995 -0.02426 0.00978 -0.04601 5 2 C 1S 0.01753 0.29498 -0.18428 0.15751 -0.36700 6 1PX 0.00925 -0.00428 0.02414 -0.15986 -0.04990 7 1PY 0.00751 0.10710 -0.05869 0.02025 -0.01231 8 1PZ 0.00306 -0.00241 0.01010 -0.07910 -0.02432 9 3 C 1S 0.06073 0.37281 -0.14848 -0.26496 -0.32714 10 1PX 0.02722 -0.03601 0.05391 -0.15127 -0.04131 11 1PY 0.00746 0.04718 -0.00048 -0.07076 0.18948 12 1PZ -0.00134 -0.03209 0.02127 -0.06510 -0.00487 13 4 C 1S 0.04315 0.37617 -0.13417 -0.29935 0.26787 14 1PX 0.02020 -0.00874 0.05673 -0.17285 -0.04853 15 1PY -0.01093 -0.05470 0.03379 -0.02655 0.20883 16 1PZ 0.00162 -0.02339 0.01858 -0.07380 -0.03526 17 5 C 1S 0.01050 0.29744 -0.17796 0.12126 0.39324 18 1PX 0.00649 0.03370 0.00564 -0.14303 0.02193 19 1PY -0.00442 -0.09694 0.06352 -0.08628 0.00367 20 1PZ 0.00225 0.01593 0.00045 -0.07156 0.01140 21 6 C 1S 0.00561 0.26628 -0.19088 0.35380 0.20053 22 1PX 0.00407 0.09466 -0.05665 0.03568 0.05557 23 1PY -0.00082 -0.02124 0.01822 -0.06314 0.12976 24 1PZ 0.00172 0.04780 -0.02942 0.01829 0.02894 25 7 H 1S 0.02996 0.05240 -0.02375 -0.09749 -0.13981 26 8 H 1S 0.00115 0.07789 -0.06042 0.14538 -0.05799 27 9 H 1S 0.00666 0.08979 -0.05664 0.04240 -0.16922 28 10 C 1S 0.08306 0.17246 -0.04852 -0.29228 -0.31285 29 1PX 0.01456 -0.08819 0.03041 0.06949 0.10608 30 1PY 0.02659 0.04821 0.00243 -0.06648 0.00941 31 1PZ -0.02413 -0.03435 0.00898 0.01730 0.04119 32 11 C 1S 0.03769 0.20540 -0.01350 -0.36042 0.29260 33 1PX 0.00860 -0.05303 0.04586 0.05257 -0.08751 34 1PY -0.02381 -0.07828 0.00660 0.08605 -0.01006 35 1PZ -0.00510 -0.03050 -0.00609 0.00479 -0.03610 36 12 H 1S 0.00294 0.09286 -0.05378 0.02510 0.18140 37 13 H 1S 0.00086 0.07536 -0.05798 0.13446 0.08096 38 14 H 1S 0.02983 0.08152 0.01005 -0.15864 0.08895 39 15 O 1S 0.39531 0.24346 0.57803 0.14482 0.03211 40 1PX 0.10513 -0.01443 0.05187 0.06976 -0.02172 41 1PY -0.20959 -0.06643 -0.16974 -0.05167 0.01749 42 1PZ 0.00886 0.01527 -0.01423 -0.05333 0.01936 43 16 S 1S 0.62262 -0.02159 0.05045 0.03747 -0.00965 44 1PX 0.15889 -0.18122 -0.26799 0.00463 0.03726 45 1PY 0.11414 0.13072 0.30912 0.08878 0.01621 46 1PZ 0.12450 -0.01023 -0.04385 -0.04291 -0.01240 47 1D 0 -0.05523 0.00164 -0.01135 -0.01096 -0.00262 48 1D+1 0.02855 -0.01876 -0.02613 0.00233 0.00435 49 1D-1 -0.00802 0.00941 0.01663 0.00113 0.00205 50 1D+2 0.00727 -0.03130 -0.06790 -0.01775 0.00371 51 1D-2 -0.07651 0.00431 -0.00913 -0.01034 -0.00576 52 17 O 1S 0.48860 -0.28515 -0.46175 -0.03845 0.04934 53 1PX -0.23865 0.08353 0.12429 0.01051 -0.00353 54 1PY 0.12048 -0.02732 -0.02268 0.01164 0.00925 55 1PZ -0.06751 0.03628 0.04714 -0.00847 -0.00824 56 18 H 1S 0.00864 0.06919 -0.00478 -0.12768 0.13979 57 19 H 1S 0.05107 0.06325 -0.01222 -0.13403 -0.09730 6 7 8 9 10 O O O O O Eigenvalues -- -0.90397 -0.84751 -0.77471 -0.75027 -0.71698 1 1 C 1S 0.31521 0.25675 0.11430 0.12887 -0.20332 2 1PX 0.07839 -0.18194 -0.14357 0.00410 0.05644 3 1PY -0.16089 0.09802 0.16793 -0.11881 0.13232 4 1PZ 0.03901 -0.09374 -0.07054 -0.00077 0.02824 5 2 C 1S 0.26622 -0.21129 -0.29881 -0.02152 0.13326 6 1PX -0.18130 -0.11255 -0.03038 -0.15022 0.20543 7 1PY -0.02947 -0.04741 0.19719 -0.05562 0.03311 8 1PZ -0.08987 -0.06221 -0.01089 -0.08354 0.10207 9 3 C 1S -0.15911 -0.15889 0.18788 -0.16609 0.14085 10 1PX -0.14372 0.23964 -0.01272 0.05182 -0.11314 11 1PY 0.04287 -0.04327 0.32320 0.06536 -0.11386 12 1PZ -0.05941 0.10732 0.00556 0.00230 -0.07536 13 4 C 1S 0.09289 -0.21003 0.23510 0.11360 -0.16843 14 1PX 0.14974 0.18216 0.09588 -0.07584 0.12724 15 1PY 0.13249 0.10115 -0.27735 0.10623 -0.06973 16 1PZ 0.06502 0.08376 0.05820 -0.02804 0.07216 17 5 C 1S -0.29877 -0.16611 -0.28002 0.08594 -0.11155 18 1PX 0.13798 -0.16433 0.07061 0.13432 -0.20871 19 1PY 0.04430 -0.01934 -0.18638 0.06476 -0.06091 20 1PZ 0.06797 -0.08900 0.03944 0.07296 -0.10852 21 6 C 1S -0.24326 0.31779 0.09039 -0.15509 0.20017 22 1PX -0.04223 -0.12917 -0.06658 0.04903 -0.07527 23 1PY -0.20938 -0.12628 -0.22996 -0.05037 0.11574 24 1PZ -0.02308 -0.06827 -0.03337 0.02538 -0.03915 25 7 H 1S -0.14183 0.16209 -0.17474 0.06967 -0.15430 26 8 H 1S 0.15957 0.17210 0.06305 0.10156 -0.17481 27 9 H 1S 0.11151 -0.08113 -0.25468 0.00164 0.06957 28 10 C 1S -0.32209 0.33563 -0.16537 0.09829 -0.24714 29 1PX 0.04140 0.08810 -0.06513 0.15513 -0.12815 30 1PY -0.00192 0.00690 0.15688 -0.00227 0.03333 31 1PZ 0.01266 0.05252 -0.02860 0.01555 -0.11291 32 11 C 1S 0.38235 0.25447 -0.15266 -0.07827 0.21856 33 1PX -0.01130 0.10283 -0.04464 -0.13816 0.12484 34 1PY 0.00539 0.03898 -0.18520 -0.04388 0.09343 35 1PZ 0.00085 0.05587 0.00184 -0.00338 0.10824 36 12 H 1S -0.12385 -0.06444 -0.24671 0.06097 -0.06234 37 13 H 1S -0.11665 0.20262 0.04486 -0.11049 0.16144 38 14 H 1S 0.16554 0.18637 -0.07724 -0.08908 0.18322 39 15 O 1S 0.05073 -0.03843 -0.06774 -0.43018 -0.26879 40 1PX -0.04033 -0.04994 0.01726 0.09659 0.04931 41 1PY 0.04171 0.02332 -0.05664 -0.25884 -0.13905 42 1PZ 0.04224 0.07228 -0.02731 -0.05341 0.02158 43 16 S 1S -0.04070 0.00769 0.03779 0.43578 0.28466 44 1PX 0.04122 -0.04139 -0.00282 -0.07445 -0.00220 45 1PY 0.01348 -0.04883 0.01479 -0.03153 -0.00135 46 1PZ -0.01207 0.06422 -0.02104 -0.00736 -0.03852 47 1D 0 -0.00211 0.01099 -0.00309 0.00752 0.00033 48 1D+1 0.00436 -0.00645 0.00022 -0.00642 -0.00159 49 1D-1 0.00404 0.00187 0.00014 -0.00296 0.00663 50 1D+2 0.00658 0.00542 0.00054 -0.00941 0.00307 51 1D-2 -0.00519 0.00890 -0.00374 0.00740 0.00235 52 17 O 1S 0.06846 -0.03692 -0.02073 -0.43043 -0.26633 53 1PX 0.00690 -0.01446 -0.00682 -0.19913 -0.14157 54 1PY 0.00713 -0.01311 0.01024 0.05878 0.06667 55 1PZ -0.00750 0.02442 -0.01345 -0.05136 -0.07040 56 18 H 1S 0.17728 0.12508 -0.17676 -0.05861 0.13552 57 19 H 1S -0.12609 0.21327 -0.07158 0.10346 -0.18423 11 12 13 14 15 O O O O O Eigenvalues -- -0.63545 -0.61220 -0.59191 -0.56523 -0.54681 1 1 C 1S -0.03026 -0.03068 -0.18233 -0.00307 -0.02925 2 1PX 0.27635 0.11805 0.11857 0.01263 -0.10916 3 1PY 0.17826 -0.27844 0.12912 0.00138 -0.09834 4 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0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.20567 52 17 O 1S 0.00000 1.87451 53 1PX 0.00000 0.00000 1.49370 54 1PY 0.00000 0.00000 0.00000 1.61991 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63657 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85309 57 19 H 1S 0.00000 0.82394 Gross orbital populations: 1 1 1 C 1S 1.10798 2 1PX 1.00075 3 1PY 0.99961 4 1PZ 0.94723 5 2 C 1S 1.11334 6 1PX 1.01283 7 1PY 1.07855 8 1PZ 1.05544 9 3 C 1S 1.08741 10 1PX 0.90569 11 1PY 0.92804 12 1PZ 0.87284 13 4 C 1S 1.08666 14 1PX 0.99717 15 1PY 0.98073 16 1PZ 1.09494 17 5 C 1S 1.10920 18 1PX 0.96023 19 1PY 1.05440 20 1PZ 0.94134 21 6 C 1S 1.10519 22 1PX 1.06656 23 1PY 0.98909 24 1PZ 1.06445 25 7 H 1S 0.82480 26 8 H 1S 0.85951 27 9 H 1S 0.84005 28 10 C 1S 1.12767 29 1PX 1.08574 30 1PY 1.17130 31 1PZ 1.16164 32 11 C 1S 1.13781 33 1PX 0.95345 34 1PY 1.06832 35 1PZ 0.91143 36 12 H 1S 0.85819 37 13 H 1S 0.84604 38 14 H 1S 0.85527 39 15 O 1S 1.88482 40 1PX 1.61509 41 1PY 1.50698 42 1PZ 1.62164 43 16 S 1S 1.88330 44 1PX 0.80130 45 1PY 0.82678 46 1PZ 0.82453 47 1D 0 0.07424 48 1D+1 0.05218 49 1D-1 0.04552 50 1D+2 0.09533 51 1D-2 0.20567 52 17 O 1S 1.87451 53 1PX 1.49370 54 1PY 1.61991 55 1PZ 1.63657 56 18 H 1S 0.85309 57 19 H 1S 0.82394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055576 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260160 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.793971 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159497 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.065171 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.225289 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824803 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840046 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.546353 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.071016 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858189 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846035 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855274 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.628524 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808851 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624697 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853094 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823939 Mulliken charges: 1 1 C -0.055576 2 C -0.260160 3 C 0.206029 4 C -0.159497 5 C -0.065171 6 C -0.225289 7 H 0.175197 8 H 0.140486 9 H 0.159954 10 C -0.546353 11 C -0.071016 12 H 0.141811 13 H 0.153965 14 H 0.144726 15 O -0.628524 16 S 1.191149 17 O -0.624697 18 H 0.146906 19 H 0.176061 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084910 2 C -0.100206 3 C 0.206029 4 C -0.159497 5 C 0.076641 6 C -0.071324 10 C -0.195096 11 C 0.220615 15 O -0.628524 16 S 1.191149 17 O -0.624697 APT charges: 1 1 C -0.055576 2 C -0.260160 3 C 0.206029 4 C -0.159497 5 C -0.065171 6 C -0.225289 7 H 0.175197 8 H 0.140486 9 H 0.159954 10 C -0.546353 11 C -0.071016 12 H 0.141811 13 H 0.153965 14 H 0.144726 15 O -0.628524 16 S 1.191149 17 O -0.624697 18 H 0.146906 19 H 0.176061 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084910 2 C -0.100206 3 C 0.206029 4 C -0.159497 5 C 0.076641 6 C -0.071324 10 C -0.195096 11 C 0.220615 15 O -0.628524 16 S 1.191149 17 O -0.624697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4928 Y= 0.7063 Z= -0.5220 Tot= 2.6430 N-N= 3.374092856403D+02 E-N=-6.033397839396D+02 KE=-3.431210177270D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170501 -0.901335 2 O -1.101013 -1.064098 3 O -1.082842 -0.910508 4 O -1.016654 -1.013974 5 O -0.990298 -1.003175 6 O -0.903972 -0.908436 7 O -0.847511 -0.860446 8 O -0.774708 -0.776560 9 O -0.750275 -0.651340 10 O -0.716982 -0.689635 11 O -0.635452 -0.620703 12 O -0.612198 -0.578314 13 O -0.591909 -0.608735 14 O -0.565232 -0.451690 15 O -0.546808 -0.407438 16 O -0.541294 -0.435993 17 O -0.529483 -0.525381 18 O -0.518348 -0.431692 19 O -0.512416 -0.528725 20 O -0.496432 -0.472673 21 O -0.480930 -0.444389 22 O -0.456804 -0.437435 23 O -0.447329 -0.339705 24 O -0.434964 -0.429000 25 O -0.429685 -0.288644 26 O -0.399387 -0.384374 27 O -0.377853 -0.365339 28 O -0.345021 -0.287235 29 O -0.310594 -0.339077 30 V -0.035312 -0.290436 31 V -0.017184 -0.168709 32 V 0.020601 -0.144821 33 V 0.031304 -0.253042 34 V 0.041506 -0.205378 35 V 0.089277 -0.179806 36 V 0.100126 -0.096063 37 V 0.140888 -0.213721 38 V 0.142252 -0.210194 39 V 0.158989 -0.224222 40 V 0.167793 -0.197445 41 V 0.181063 -0.221845 42 V 0.186711 -0.205327 43 V 0.191299 -0.215220 44 V 0.204630 -0.219616 45 V 0.206346 -0.236803 46 V 0.209865 -0.256559 47 V 0.211631 -0.242549 48 V 0.214273 -0.238661 49 V 0.221501 -0.221216 50 V 0.223251 -0.212072 51 V 0.224672 -0.223820 52 V 0.236995 -0.256515 53 V 0.275242 -0.062861 54 V 0.284823 -0.119579 55 V 0.290357 -0.096753 56 V 0.296342 -0.102150 57 V 0.327130 -0.035677 Total kinetic energy from orbitals=-3.431210177270D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.347 -15.557 106.913 17.604 -1.701 38.637 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 0.000024726 -0.000003429 0.000010995 2 6 -0.000022127 0.000004183 -0.000017280 3 6 0.000006954 0.000027749 0.000016095 4 6 0.000004884 -0.000047519 -0.000021015 5 6 -0.000003249 -0.000012410 -0.000012275 6 6 0.000016881 0.000010150 0.000013884 7 1 -0.000001448 0.000013524 0.000013102 8 1 0.000004793 0.000002263 -0.000001415 9 1 -0.000001989 0.000002262 -0.000001049 10 6 0.002287620 0.001568800 -0.002884646 11 6 0.000262270 -0.000017076 -0.000285211 12 1 0.000003085 -0.000006344 -0.000001173 13 1 0.000003754 -0.000000930 0.000005288 14 1 0.000005936 -0.000005661 0.000015869 15 8 -0.000235169 -0.000014833 0.000262324 16 16 -0.002398366 -0.001500608 0.002820639 17 8 0.000050931 -0.000010266 0.000028039 18 1 -0.000019997 -0.000013228 0.000037450 19 1 0.000010511 0.000003373 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884646 RMS 0.000752340 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010920896 RMS 0.002187136 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 --- -0.07833 0.00689 0.00830 0.00895 0.01115 Eigenvalues --- 0.01651 0.01983 0.02270 0.02290 0.02447 Eigenvalues --- 0.02532 0.02794 0.03045 0.03273 0.04269 Eigenvalues --- 0.04937 0.06408 0.07025 0.07891 0.08427 Eigenvalues --- 0.10272 0.10703 0.10903 0.10951 0.11176 Eigenvalues --- 0.11212 0.14172 0.14838 0.15020 0.16475 Eigenvalues --- 0.19901 0.23748 0.25833 0.26249 0.26375 Eigenvalues --- 0.26673 0.27392 0.27503 0.27941 0.28057 Eigenvalues --- 0.29348 0.40497 0.41554 0.42512 0.45467 Eigenvalues --- 0.49600 0.61883 0.63812 0.67045 0.70774 Eigenvalues --- 0.85743 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 0.71603 -0.30982 -0.26109 -0.20850 0.18951 A29 R7 D28 R9 R6 1 0.16293 -0.15296 0.14388 -0.13710 0.13365 RFO step: Lambda0=7.245232642D-04 Lambda=-1.10270020D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02579691 RMS(Int)= 0.00032450 Iteration 2 RMS(Cart)= 0.00045697 RMS(Int)= 0.00014007 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56024 0.00026 0.00000 -0.00113 -0.00114 2.55910 R2 2.73418 0.00048 0.00000 0.00224 0.00223 2.73642 R3 2.05994 0.00000 0.00000 0.00017 0.00017 2.06011 R4 2.76060 -0.00018 0.00000 0.00057 0.00057 2.76117 R5 2.05805 0.00000 0.00000 0.00037 0.00037 2.05842 R6 2.75255 -0.00187 0.00000 0.00542 0.00542 2.75797 R7 2.59273 0.00051 0.00000 -0.00021 -0.00021 2.59252 R8 2.75205 -0.00030 0.00000 0.00488 0.00489 2.75693 R9 2.59975 -0.00195 0.00000 -0.01044 -0.01044 2.58931 R10 2.56104 0.00018 0.00000 -0.00217 -0.00217 2.55887 R11 2.06088 -0.00001 0.00000 0.00013 0.00013 2.06102 R12 2.05497 -0.00001 0.00000 0.00046 0.00046 2.05543 R13 2.04343 -0.00001 0.00000 0.00232 0.00232 2.04575 R14 2.04705 0.00001 0.00000 0.00354 0.00354 2.05059 R15 2.04956 0.00002 0.00000 -0.00156 -0.00156 2.04800 R16 3.79790 -0.00349 0.00000 0.12848 0.12848 3.92639 R17 2.04932 -0.00002 0.00000 -0.00158 -0.00158 2.04774 R18 2.75416 0.00033 0.00000 -0.00722 -0.00722 2.74694 R19 2.69583 0.00006 0.00000 0.00263 0.00263 2.69846 A1 2.10857 0.00009 0.00000 0.00018 0.00017 2.10875 A2 2.12060 -0.00004 0.00000 0.00055 0.00055 2.12115 A3 2.05401 -0.00004 0.00000 -0.00072 -0.00072 2.05329 A4 2.12205 -0.00056 0.00000 0.00053 0.00053 2.12258 A5 2.11851 0.00030 0.00000 -0.00006 -0.00006 2.11845 A6 2.04244 0.00027 0.00000 -0.00046 -0.00046 2.04198 A7 2.05054 0.00029 0.00000 0.00043 0.00043 2.05098 A8 2.10285 0.00201 0.00000 -0.00007 -0.00007 2.10278 A9 2.12333 -0.00244 0.00000 -0.00067 -0.00068 2.12265 A10 2.06465 0.00094 0.00000 -0.00258 -0.00258 2.06207 A11 2.10677 -0.00524 0.00000 0.00370 0.00370 2.11047 A12 2.10307 0.00417 0.00000 -0.00044 -0.00045 2.10263 A13 2.12328 -0.00079 0.00000 0.00067 0.00067 2.12395 A14 2.04363 0.00039 0.00000 -0.00175 -0.00175 2.04188 A15 2.11621 0.00039 0.00000 0.00110 0.00109 2.11730 A16 2.09678 0.00001 0.00000 0.00082 0.00082 2.09760 A17 2.05957 0.00000 0.00000 -0.00119 -0.00119 2.05837 A18 2.12684 0.00000 0.00000 0.00037 0.00037 2.12721 A19 2.12808 0.00001 0.00000 -0.00155 -0.00165 2.12643 A20 2.15101 0.00000 0.00000 -0.00436 -0.00446 2.14656 A21 1.95013 -0.00001 0.00000 -0.00203 -0.00213 1.94800 A22 2.15827 -0.00049 0.00000 0.00686 0.00602 2.16429 A23 1.69305 -0.00859 0.00000 -0.02224 -0.02209 1.67095 A24 2.12717 0.00116 0.00000 0.00441 0.00417 2.13134 A25 1.48059 0.00019 0.00000 -0.04613 -0.04601 1.43458 A26 1.98121 -0.00020 0.00000 -0.00232 -0.00247 1.97874 A27 1.70250 0.00669 0.00000 0.02328 0.02331 1.72581 A28 2.14197 -0.01092 0.00000 -0.01333 -0.01333 2.12864 A29 2.25047 -0.00003 0.00000 -0.00360 -0.00360 2.24687 D1 0.02079 0.00043 0.00000 -0.00056 -0.00056 0.02024 D2 3.14135 0.00082 0.00000 0.00005 0.00005 3.14140 D3 -3.12177 -0.00008 0.00000 -0.00053 -0.00052 -3.12229 D4 -0.00121 0.00031 0.00000 0.00008 0.00008 -0.00112 D5 -0.00473 -0.00033 0.00000 -0.00035 -0.00035 -0.00507 D6 3.13511 -0.00042 0.00000 -0.00053 -0.00053 3.13458 D7 3.13780 0.00017 0.00000 -0.00038 -0.00038 3.13742 D8 -0.00555 0.00008 0.00000 -0.00056 -0.00056 -0.00612 D9 -0.00981 0.00024 0.00000 0.00028 0.00028 -0.00953 D10 -3.03150 0.00171 0.00000 0.00320 0.00320 -3.02830 D11 -3.13124 -0.00014 0.00000 -0.00031 -0.00031 -3.13156 D12 0.13025 0.00133 0.00000 0.00261 0.00261 0.13287 D13 -0.01594 -0.00100 0.00000 0.00089 0.00089 -0.01505 D14 -3.01692 -0.00027 0.00000 -0.00460 -0.00460 -3.02152 D15 3.00425 -0.00215 0.00000 -0.00203 -0.00203 3.00222 D16 0.00327 -0.00142 0.00000 -0.00751 -0.00752 -0.00425 D17 -0.01404 -0.00067 0.00000 -0.01875 -0.01873 -0.03277 D18 -2.77973 -0.00067 0.00000 0.00834 0.00832 -2.77140 D19 -3.03064 0.00065 0.00000 -0.01578 -0.01576 -3.04641 D20 0.48686 0.00065 0.00000 0.01131 0.01129 0.49815 D21 0.03226 0.00113 0.00000 -0.00182 -0.00182 0.03044 D22 -3.12178 0.00075 0.00000 -0.00084 -0.00083 -3.12261 D23 3.03355 -0.00039 0.00000 0.00400 0.00399 3.03754 D24 -0.12049 -0.00077 0.00000 0.00498 0.00498 -0.11551 D25 -0.44387 -0.00042 0.00000 0.04737 0.04744 -0.39643 D26 1.09970 -0.00594 0.00000 -0.02229 -0.02232 1.07738 D27 2.90485 -0.00328 0.00000 -0.00780 -0.00783 2.89702 D28 2.84143 0.00061 0.00000 0.04192 0.04198 2.88341 D29 -1.89818 -0.00490 0.00000 -0.02774 -0.02778 -1.92596 D30 -0.09303 -0.00225 0.00000 -0.01325 -0.01329 -0.10631 D31 -0.02224 -0.00046 0.00000 0.00153 0.00152 -0.02072 D32 3.12118 -0.00037 0.00000 0.00172 0.00172 3.12289 D33 3.13230 -0.00006 0.00000 0.00052 0.00052 3.13282 D34 -0.00746 0.00003 0.00000 0.00071 0.00071 -0.00675 D35 -1.00231 0.00054 0.00000 0.01059 0.01001 -0.99230 D36 1.15036 0.00030 0.00000 0.01408 0.01476 1.16512 D37 3.12411 -0.00016 0.00000 0.00590 0.00579 3.12990 D38 -1.79245 0.00002 0.00000 -0.02444 -0.02444 -1.81689 Item Value Threshold Converged? Maximum Force 0.010921 0.000450 NO RMS Force 0.002187 0.000300 NO Maximum Displacement 0.110630 0.001800 NO RMS Displacement 0.026006 0.001200 NO Predicted change in Energy=-1.959477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735788 -1.097272 -0.474637 2 6 0 -1.590231 -1.542689 0.093881 3 6 0 -0.594949 -0.620243 0.635602 4 6 0 -0.873120 0.808700 0.531885 5 6 0 -2.110915 1.223399 -0.119492 6 6 0 -3.004913 0.320984 -0.588529 7 1 0 0.856051 -2.141991 1.082531 8 1 0 -3.485573 -1.787139 -0.862406 9 1 0 -1.378636 -2.607368 0.184379 10 6 0 0.614146 -1.086805 1.085630 11 6 0 0.069560 1.737171 0.887904 12 1 0 -2.291118 2.295810 -0.202940 13 1 0 -3.936581 0.626660 -1.059289 14 1 0 0.889849 1.538148 1.567637 15 8 0 1.475685 1.159191 -0.528365 16 16 0 1.980382 -0.202081 -0.600629 17 8 0 3.243491 -0.710751 -0.170639 18 1 0 -0.020514 2.782578 0.617287 19 1 0 1.238051 -0.535770 1.781761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354219 0.000000 3 C 2.458328 1.461148 0.000000 4 C 2.848745 2.497023 1.459457 0.000000 5 C 2.429426 2.822743 2.503465 1.458905 0.000000 6 C 1.448050 2.437269 2.862224 2.457180 1.354098 7 H 4.051854 2.705714 2.149620 3.464076 4.644739 8 H 1.090164 2.136952 3.458523 3.937936 3.391894 9 H 2.134608 1.089268 2.183217 3.470710 3.911949 10 C 3.695483 2.459811 1.371902 2.472151 3.770320 11 C 4.214329 3.760699 2.462241 1.370203 2.456274 12 H 3.432864 3.913236 3.476134 2.182243 1.090643 13 H 2.180748 3.397239 3.948914 3.456843 2.138311 14 H 4.925603 4.220700 2.780641 2.170930 3.456885 15 O 4.778181 4.133664 2.967951 2.600742 3.610401 16 S 4.802030 3.876705 2.887119 3.232141 4.359151 17 O 5.999466 4.911920 3.923243 4.443957 5.693260 18 H 4.859861 4.630971 3.451014 2.151842 2.709918 19 H 4.604130 3.444126 2.163494 2.797647 4.233794 6 7 8 9 10 6 C 0.000000 7 H 4.875011 0.000000 8 H 2.179501 4.770577 0.000000 9 H 3.437645 2.452974 2.491529 0.000000 10 C 4.228742 1.082565 4.592712 2.663747 0.000000 11 C 3.692943 3.962871 5.303143 4.633276 2.882795 12 H 2.134975 5.590276 4.304891 5.002379 4.641449 13 H 1.087685 5.934825 2.463452 4.306823 5.314673 14 H 4.615161 3.712128 6.008907 4.923894 2.683043 15 O 4.558724 3.725149 5.779838 4.779343 2.896848 16 S 5.012674 2.803640 5.697156 4.205311 2.343674 17 O 6.346783 3.052663 6.849631 5.008718 2.938211 18 H 4.052169 5.023564 5.922705 5.575251 3.948957 19 H 4.935083 1.792984 5.556093 3.700027 1.085125 11 12 13 14 15 11 C 0.000000 12 H 2.659854 0.000000 13 H 4.590639 2.495384 0.000000 14 H 1.083753 3.718541 5.570097 0.000000 15 O 2.077755 3.947988 5.464255 2.209081 0.000000 16 S 3.102848 4.964204 5.992297 2.986476 1.453617 17 O 4.145681 6.298599 7.357431 3.690363 2.598035 18 H 1.083615 2.462795 4.774355 1.811224 2.487270 19 H 2.707510 4.940842 6.016612 2.113818 2.875073 16 17 18 19 16 S 0.000000 17 O 1.427964 0.000000 18 H 3.794086 4.845400 0.000000 19 H 2.517575 2.804331 3.735159 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 -2.717380 -1.140916 -0.449780 2 6 0 -1.563560 -1.555476 0.125329 3 6 0 -0.583059 -0.605709 0.646400 4 6 0 -0.885408 0.815978 0.514479 5 6 0 -2.131071 1.196612 -0.142671 6 6 0 -3.010521 0.270035 -0.591676 7 1 0 0.894075 -2.093554 1.121015 8 1 0 -3.456082 -1.850956 -0.822098 9 1 0 -1.333930 -2.614411 0.236829 10 6 0 0.634450 -1.042730 1.103343 11 6 0 0.042094 1.767140 0.849868 12 1 0 -2.329433 2.263944 -0.247341 13 1 0 -3.947970 0.550467 -1.066656 14 1 0 0.866726 1.595669 1.531850 15 8 0 1.455428 1.184410 -0.557249 16 16 0 1.982844 -0.169375 -0.603083 17 8 0 3.255036 -0.647986 -0.165432 18 1 0 -0.066004 2.805216 0.558433 19 1 0 1.250132 -0.467369 1.787003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131949 0.6913689 0.5923082 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 337.3783815301 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42cycloaddition_exoTS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.012556 -0.000097 -0.005158 Ang= 1.56 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) = -0.372455075052E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 -0.000074031 0.000106357 -0.000036933 2 6 0.000115192 0.000032238 0.000090139 3 6 -0.000412879 0.000153560 -0.000040449 4 6 -0.000488589 -0.000462835 -0.000235188 5 6 0.000136965 0.000010972 0.000123628 6 6 -0.000051006 -0.000137025 -0.000025635 7 1 -0.000065433 -0.000088840 0.000111484 8 1 0.000001823 -0.000000900 -0.000001088 9 1 -0.000002672 0.000001559 -0.000000979 10 6 0.000286078 -0.000024888 -0.000041121 11 6 0.000584023 0.000096836 -0.000267796 12 1 -0.000000644 -0.000001900 -0.000002350 13 1 0.000005103 0.000000190 -0.000002198 14 1 0.000055014 0.000014724 0.000080652 15 8 -0.000158224 0.000541485 0.000140145 16 16 0.000157473 -0.000362852 -0.000234733 17 8 0.000083398 -0.000014216 0.000025618 18 1 -0.000107475 0.000146228 0.000154324 19 1 -0.000064116 -0.000010695 0.000162481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584023 RMS 0.000186664 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 0.000682212 RMS 0.000170258 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 --- -0.07937 0.00689 0.00827 0.00895 0.01115 Eigenvalues --- 0.01663 0.01955 0.02275 0.02284 0.02449 Eigenvalues --- 0.02602 0.02783 0.03047 0.03263 0.04270 Eigenvalues --- 0.04938 0.06406 0.07024 0.07893 0.08431 Eigenvalues --- 0.10274 0.10708 0.10935 0.10969 0.11182 Eigenvalues --- 0.11213 0.14172 0.14838 0.15020 0.16475 Eigenvalues --- 0.19912 0.23769 0.25836 0.26249 0.26375 Eigenvalues --- 0.26673 0.27393 0.27502 0.27942 0.28057 Eigenvalues --- 0.29337 0.40497 0.41557 0.42519 0.45467 Eigenvalues --- 0.49628 0.61929 0.63812 0.67057 0.70780 Eigenvalues --- 0.86054 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.71753 0.30721 0.25735 0.20624 -0.19246 A29 R7 D28 D26 R9 1 -0.16152 0.15212 -0.14453 -0.13600 0.13476 RFO step: Lambda0=4.207383733D-09 Lambda=-7.52084476D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240475 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55910 0.00005 0.00000 0.00010 0.00010 2.55920 R2 2.73642 -0.00012 0.00000 -0.00013 -0.00013 2.73629 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76117 -0.00008 0.00000 -0.00012 -0.00012 2.76105 R5 2.05842 0.00000 0.00000 -0.00003 -0.00003 2.05839 R6 2.75797 -0.00007 0.00000 -0.00024 -0.00024 2.75773 R7 2.59252 0.00026 0.00000 -0.00004 -0.00004 2.59248 R8 2.75693 -0.00010 0.00000 -0.00045 -0.00045 2.75648 R9 2.58931 0.00068 0.00000 0.00078 0.00078 2.59009 R10 2.55887 0.00007 0.00000 0.00018 0.00018 2.55906 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 2.04575 0.00007 0.00000 0.00006 0.00006 2.04581 R14 2.05059 0.00006 0.00000 -0.00010 -0.00010 2.05049 R15 2.04800 0.00009 0.00000 0.00037 0.00037 2.04837 R16 3.92639 0.00006 0.00000 -0.00238 -0.00238 3.92401 R17 2.04774 0.00011 0.00000 0.00031 0.00031 2.04804 R18 2.74694 0.00045 0.00000 0.00078 0.00078 2.74772 R19 2.69846 0.00009 0.00000 -0.00017 -0.00017 2.69829 A1 2.10875 -0.00003 0.00000 0.00005 0.00005 2.10879 A2 2.12115 0.00001 0.00000 -0.00007 -0.00007 2.12108 A3 2.05329 0.00001 0.00000 0.00003 0.00003 2.05332 A4 2.12258 0.00002 0.00000 -0.00012 -0.00012 2.12246 A5 2.11845 -0.00001 0.00000 0.00000 0.00000 2.11846 A6 2.04198 -0.00001 0.00000 0.00012 0.00012 2.04210 A7 2.05098 0.00001 0.00000 -0.00001 -0.00001 2.05097 A8 2.10278 -0.00008 0.00000 0.00032 0.00032 2.10310 A9 2.12265 0.00008 0.00000 -0.00020 -0.00020 2.12245 A10 2.06207 -0.00002 0.00000 0.00025 0.00025 2.06232 A11 2.11047 0.00022 0.00000 -0.00041 -0.00041 2.11006 A12 2.10263 -0.00019 0.00000 0.00040 0.00040 2.10302 A13 2.12395 0.00004 0.00000 -0.00013 -0.00013 2.12382 A14 2.04188 -0.00002 0.00000 0.00018 0.00018 2.04206 A15 2.11730 -0.00002 0.00000 -0.00005 -0.00005 2.11725 A16 2.09760 -0.00003 0.00000 -0.00002 -0.00002 2.09758 A17 2.05837 0.00001 0.00000 0.00007 0.00007 2.05844 A18 2.12721 0.00001 0.00000 -0.00005 -0.00005 2.12716 A19 2.12643 -0.00005 0.00000 -0.00013 -0.00013 2.12630 A20 2.14656 -0.00006 0.00000 0.00002 0.00002 2.14658 A21 1.94800 0.00002 0.00000 -0.00004 -0.00004 1.94796 A22 2.16429 0.00003 0.00000 -0.00002 -0.00002 2.16427 A23 1.67095 0.00063 0.00000 0.00229 0.00229 1.67324 A24 2.13134 -0.00006 0.00000 0.00005 0.00004 2.13138 A25 1.43458 -0.00003 0.00000 -0.00081 -0.00081 1.43377 A26 1.97874 -0.00001 0.00000 -0.00062 -0.00062 1.97811 A27 1.72581 -0.00036 0.00000 0.00253 0.00253 1.72834 A28 2.12864 0.00058 0.00000 -0.00058 -0.00058 2.12806 A29 2.24687 -0.00005 0.00000 -0.00008 -0.00008 2.24680 D1 0.02024 -0.00004 0.00000 -0.00011 -0.00011 0.02013 D2 3.14140 -0.00007 0.00000 -0.00006 -0.00006 3.14135 D3 -3.12229 0.00000 0.00000 -0.00005 -0.00005 -3.12234 D4 -0.00112 -0.00003 0.00000 0.00000 0.00000 -0.00112 D5 -0.00507 0.00003 0.00000 0.00019 0.00019 -0.00488 D6 3.13458 0.00003 0.00000 0.00018 0.00018 3.13476 D7 3.13742 -0.00001 0.00000 0.00013 0.00013 3.13755 D8 -0.00612 -0.00001 0.00000 0.00013 0.00013 -0.00599 D9 -0.00953 -0.00002 0.00000 -0.00043 -0.00043 -0.00996 D10 -3.02830 -0.00014 0.00000 -0.00140 -0.00140 -3.02970 D11 -3.13156 0.00001 0.00000 -0.00048 -0.00048 -3.13203 D12 0.13287 -0.00011 0.00000 -0.00145 -0.00145 0.13141 D13 -0.01505 0.00008 0.00000 0.00086 0.00086 -0.01420 D14 -3.02152 -0.00001 0.00000 -0.00116 -0.00116 -3.02269 D15 3.00222 0.00019 0.00000 0.00189 0.00189 3.00411 D16 -0.00425 0.00010 0.00000 -0.00014 -0.00014 -0.00439 D17 -0.03277 -0.00006 0.00000 -0.00100 -0.00100 -0.03377 D18 -2.77140 0.00020 0.00000 -0.00051 -0.00051 -2.77192 D19 -3.04641 -0.00018 0.00000 -0.00204 -0.00204 -3.04844 D20 0.49815 0.00008 0.00000 -0.00155 -0.00155 0.49660 D21 0.03044 -0.00010 0.00000 -0.00081 -0.00081 0.02962 D22 -3.12261 -0.00006 0.00000 -0.00051 -0.00051 -3.12312 D23 3.03754 0.00003 0.00000 0.00114 0.00114 3.03867 D24 -0.11551 0.00006 0.00000 0.00144 0.00144 -0.11407 D25 -0.39643 0.00001 0.00000 0.00182 0.00182 -0.39461 D26 1.07738 0.00041 0.00000 0.00237 0.00237 1.07975 D27 2.89702 0.00038 0.00000 0.00699 0.00699 2.90401 D28 2.88341 -0.00009 0.00000 -0.00023 -0.00023 2.88318 D29 -1.92596 0.00030 0.00000 0.00032 0.00031 -1.92564 D30 -0.10631 0.00028 0.00000 0.00493 0.00493 -0.10139 D31 -0.02072 0.00004 0.00000 0.00029 0.00029 -0.02043 D32 3.12289 0.00004 0.00000 0.00029 0.00029 3.12319 D33 3.13282 0.00000 0.00000 -0.00003 -0.00003 3.13279 D34 -0.00675 0.00000 0.00000 -0.00003 -0.00003 -0.00678 D35 -0.99230 0.00004 0.00000 0.00279 0.00279 -0.98951 D36 1.16512 0.00000 0.00000 0.00252 0.00252 1.16764 D37 3.12990 0.00002 0.00000 0.00159 0.00158 3.13149 D38 -1.81689 -0.00001 0.00000 -0.00262 -0.00262 -1.81951 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.008491 0.001800 NO RMS Displacement 0.002405 0.001200 NO Predicted change in Energy=-3.758314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736391 -1.097552 -0.474460 2 6 0 -1.591001 -1.543245 0.094304 3 6 0 -0.595378 -0.620903 0.635402 4 6 0 -0.872705 0.807971 0.530306 5 6 0 -2.110341 1.223009 -0.120624 6 6 0 -3.004901 0.320694 -0.589060 7 1 0 0.853767 -2.142936 1.087025 8 1 0 -3.486470 -1.787316 -0.861833 9 1 0 -1.379924 -2.607962 0.185363 10 6 0 0.612999 -1.087452 1.087310 11 6 0 0.070561 1.736114 0.887225 12 1 0 -2.290098 2.295443 -0.204655 13 1 0 -3.936480 0.626595 -1.059806 14 1 0 0.890810 1.536241 1.567068 15 8 0 1.478344 1.163039 -0.527541 16 16 0 1.981961 -0.198879 -0.603409 17 8 0 3.244691 -0.709616 -0.175053 18 1 0 -0.021390 2.782740 0.621340 19 1 0 1.236824 -0.535455 1.782671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354272 0.000000 3 C 2.458236 1.461084 0.000000 4 C 2.848491 2.496851 1.459328 0.000000 5 C 2.429433 2.822777 2.503338 1.458667 0.000000 6 C 1.447982 2.437287 2.862117 2.456965 1.354194 7 H 4.052197 2.705922 2.149551 3.463885 4.644776 8 H 1.090161 2.136954 3.458417 3.937682 3.391929 9 H 2.134645 1.089251 2.183221 3.470570 3.911966 10 C 3.695624 2.459964 1.371883 2.471881 3.770135 11 C 4.214597 3.760812 2.462198 1.370616 2.456699 12 H 3.432839 3.913264 3.476039 2.182142 1.090636 13 H 2.180717 3.397271 3.948790 3.456598 2.138353 14 H 4.925575 4.220385 2.780292 2.171459 3.457358 15 O 4.782999 4.139027 2.972407 2.602411 3.612180 16 S 4.804902 3.880745 2.890576 3.232364 4.359104 17 O 6.001123 4.914408 3.925664 4.444497 5.693362 18 H 4.860934 4.632018 3.451731 2.152379 2.710533 19 H 4.604023 3.444244 2.163444 2.797021 4.232995 6 7 8 9 10 6 C 0.000000 7 H 4.875249 0.000000 8 H 2.179454 4.770972 0.000000 9 H 3.437631 2.453287 2.491509 0.000000 10 C 4.228745 1.082597 4.592887 2.664057 0.000000 11 C 3.693412 3.962368 5.303417 4.633305 2.882152 12 H 2.135028 5.590307 4.304894 5.002390 4.641241 13 H 1.087666 5.935120 2.463467 4.306830 5.314680 14 H 4.615517 3.710547 6.008841 4.923389 2.681625 15 O 4.562106 3.731808 5.784957 4.785225 2.901944 16 S 5.013876 2.812428 5.700321 4.210477 2.349926 17 O 6.347467 3.060027 6.851397 5.012054 2.943149 18 H 4.053156 5.024445 5.923850 5.576321 3.949426 19 H 4.934605 1.792945 5.556084 3.700547 1.085074 11 12 13 14 15 11 C 0.000000 12 H 2.660406 0.000000 13 H 4.591115 2.495378 0.000000 14 H 1.083948 3.719350 5.570516 0.000000 15 O 2.076495 3.948132 5.467303 2.207230 0.000000 16 S 3.101554 4.962976 5.993133 2.985335 1.454031 17 O 4.145495 6.298027 7.357816 3.690476 2.598281 18 H 1.083779 2.463080 4.775264 1.811151 2.488486 19 H 2.705923 4.939901 6.016071 2.111430 2.877550 16 17 18 19 16 S 0.000000 17 O 1.427876 0.000000 18 H 3.795191 4.847481 0.000000 19 H 2.522279 2.809723 3.733927 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 -2.719438 -1.138493 -0.451537 2 6 0 -1.566577 -1.555155 0.124099 3 6 0 -0.585031 -0.607087 0.646115 4 6 0 -0.884930 0.814978 0.514090 5 6 0 -2.129630 1.197972 -0.142986 6 6 0 -3.010363 0.272903 -0.592874 7 1 0 0.888370 -2.097226 1.124804 8 1 0 -3.458971 -1.847253 -0.824635 9 1 0 -1.338668 -2.614484 0.235217 10 6 0 0.631014 -1.045845 1.105231 11 6 0 0.043980 1.764497 0.851921 12 1 0 -2.326337 2.265642 -0.247267 13 1 0 -3.947137 0.555054 -1.068125 14 1 0 0.867986 1.590593 1.534353 15 8 0 1.459126 1.186649 -0.553528 16 16 0 1.984042 -0.168386 -0.604019 17 8 0 3.255106 -0.650915 -0.167680 18 1 0 -0.064717 2.804267 0.566195 19 1 0 1.246801 -0.470900 1.789065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114789 0.6908090 0.5919379 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 337.3154429282 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42cycloaddition_exoTS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000708 0.000144 0.000390 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) = -0.372767932504E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-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 0.000001853 -0.000002308 0.000001682 2 6 -0.000003506 -0.000002934 -0.000005266 3 6 0.000038779 -0.000002074 -0.000010579 4 6 -0.000002867 0.000024032 0.000020129 5 6 -0.000001679 -0.000004136 -0.000001868 6 6 0.000001822 0.000002408 0.000000156 7 1 0.000015456 0.000020042 -0.000023424 8 1 0.000000130 -0.000000025 0.000000121 9 1 0.000000437 -0.000000021 -0.000000203 10 6 -0.000000492 0.000023816 -0.000009686 11 6 0.000033041 -0.000001940 -0.000021186 12 1 -0.000000402 -0.000000163 0.000000153 13 1 -0.000000160 0.000000202 0.000000357 14 1 -0.000012231 0.000000163 0.000003270 15 8 -0.000005299 -0.000029785 0.000027130 16 16 -0.000039623 -0.000019612 0.000050789 17 8 -0.000014796 0.000000805 -0.000000187 18 1 -0.000018077 -0.000002828 -0.000006684 19 1 0.000007614 -0.000005642 -0.000024705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050789 RMS 0.000015528 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 0.000218553 RMS 0.000051327 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 --- -0.07835 0.00553 0.00720 0.00894 0.01113 Eigenvalues --- 0.01647 0.01686 0.02174 0.02280 0.02374 Eigenvalues --- 0.02612 0.02772 0.03045 0.03259 0.04270 Eigenvalues --- 0.04936 0.06440 0.07027 0.07901 0.08452 Eigenvalues --- 0.10283 0.10717 0.10944 0.11119 0.11210 Eigenvalues --- 0.11311 0.14174 0.14838 0.15019 0.16475 Eigenvalues --- 0.19964 0.23898 0.25862 0.26250 0.26377 Eigenvalues --- 0.26678 0.27399 0.27502 0.27948 0.28057 Eigenvalues --- 0.29350 0.40499 0.41564 0.42584 0.45465 Eigenvalues --- 0.49701 0.62140 0.63812 0.67078 0.70804 Eigenvalues --- 0.87232 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.73599 0.29181 0.24879 0.20870 -0.17140 A29 R7 D28 R9 R6 1 -0.16189 0.15049 -0.14244 0.13542 -0.13321 RFO step: Lambda0=2.835778607D-07 Lambda=-5.22518063D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080068 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000006 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 0.00005 0.00005 2.76110 R5 2.05839 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75773 -0.00004 0.00000 0.00012 0.00012 2.75785 R7 2.59248 -0.00001 0.00000 -0.00008 -0.00008 2.59240 R8 2.75648 -0.00001 0.00000 0.00009 0.00009 2.75657 R9 2.59009 -0.00006 0.00000 -0.00018 -0.00018 2.58991 R10 2.55906 0.00000 0.00000 -0.00004 -0.00004 2.55901 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04580 R14 2.05049 -0.00001 0.00000 0.00000 0.00000 2.05049 R15 2.04837 -0.00001 0.00000 -0.00006 -0.00006 2.04830 R16 3.92401 -0.00008 0.00000 0.00206 0.00206 3.92607 R17 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R18 2.74772 0.00000 0.00000 -0.00020 -0.00020 2.74752 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 2.05332 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 -0.00007 -0.00007 2.10303 A9 2.12245 -0.00005 0.00000 0.00006 0.00006 2.12251 A10 2.06232 0.00002 0.00000 -0.00008 -0.00008 2.06225 A11 2.11006 -0.00013 0.00000 0.00011 0.00011 2.11017 A12 2.10302 0.00010 0.00000 -0.00002 -0.00002 2.10300 A13 2.12382 -0.00002 0.00000 0.00004 0.00004 2.12386 A14 2.04206 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 0.00002 0.00002 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 2.12630 0.00001 0.00000 0.00010 0.00010 2.12640 A20 2.14658 0.00001 0.00000 0.00008 0.00008 2.14666 A21 1.94796 -0.00001 0.00000 -0.00001 -0.00001 1.94795 A22 2.16427 -0.00002 0.00000 0.00017 0.00017 2.16443 A23 1.67324 -0.00021 0.00000 -0.00024 -0.00024 1.67300 A24 2.13138 0.00002 0.00000 -0.00019 -0.00019 2.13119 A25 1.43377 0.00001 0.00000 -0.00106 -0.00106 1.43271 A26 1.97811 0.00001 0.00000 0.00007 0.00007 1.97818 A27 1.72834 0.00017 0.00000 0.00106 0.00106 1.72940 A28 2.12806 -0.00022 0.00000 0.00019 0.00019 2.12825 A29 2.24680 0.00001 0.00000 0.00021 0.00021 2.24701 D1 0.02013 0.00001 0.00000 0.00007 0.00007 0.02019 D2 3.14135 0.00002 0.00000 0.00010 0.00010 3.14144 D3 -3.12234 0.00000 0.00000 0.00002 0.00002 -3.12232 D4 -0.00112 0.00001 0.00000 0.00005 0.00005 -0.00107 D5 -0.00488 -0.00001 0.00000 0.00004 0.00004 -0.00484 D6 3.13476 -0.00001 0.00000 0.00002 0.00002 3.13478 D7 3.13755 0.00000 0.00000 0.00008 0.00008 3.13763 D8 -0.00599 0.00000 0.00000 0.00006 0.00006 -0.00593 D9 -0.00996 0.00000 0.00000 -0.00016 -0.00016 -0.01012 D10 -3.02970 0.00004 0.00000 -0.00021 -0.00021 -3.02991 D11 -3.13203 0.00000 0.00000 -0.00019 -0.00019 -3.13222 D12 0.13141 0.00003 0.00000 -0.00024 -0.00024 0.13117 D13 -0.01420 -0.00002 0.00000 0.00015 0.00015 -0.01404 D14 -3.02269 0.00000 0.00000 0.00006 0.00006 -3.02263 D15 3.00411 -0.00005 0.00000 0.00019 0.00019 3.00430 D16 -0.00439 -0.00003 0.00000 0.00010 0.00010 -0.00428 D17 -0.03377 0.00001 0.00000 0.00012 0.00012 -0.03365 D18 -2.77192 -0.00004 0.00000 -0.00042 -0.00042 -2.77234 D19 -3.04844 0.00004 0.00000 0.00007 0.00007 -3.04837 D20 0.49660 0.00000 0.00000 -0.00047 -0.00047 0.49613 D21 0.02962 0.00003 0.00000 -0.00005 -0.00005 0.02957 D22 -3.12312 0.00002 0.00000 -0.00004 -0.00004 -3.12316 D23 3.03867 -0.00001 0.00000 0.00004 0.00004 3.03872 D24 -0.11407 -0.00002 0.00000 0.00006 0.00006 -0.11401 D25 -0.39461 -0.00002 0.00000 0.00057 0.00057 -0.39403 D26 1.07975 -0.00015 0.00000 -0.00086 -0.00086 1.07889 D27 2.90401 -0.00008 0.00000 0.00022 0.00022 2.90423 D28 2.88318 0.00001 0.00000 0.00049 0.00049 2.88367 D29 -1.92564 -0.00012 0.00000 -0.00095 -0.00095 -1.92659 D30 -0.10139 -0.00005 0.00000 0.00013 0.00013 -0.10126 D31 -0.02043 -0.00001 0.00000 -0.00004 -0.00004 -0.02048 D32 3.12319 -0.00001 0.00000 -0.00002 -0.00002 3.12316 D33 3.13279 0.00000 0.00000 -0.00006 -0.00006 3.13273 D34 -0.00678 0.00000 0.00000 -0.00004 -0.00004 -0.00681 D35 -0.98951 0.00001 0.00000 0.00140 0.00139 -0.98812 D36 1.16764 0.00002 0.00000 0.00156 0.00156 1.16920 D37 3.13149 0.00001 0.00000 0.00141 0.00141 3.13290 D38 -1.81951 0.00001 0.00000 -0.00146 -0.00146 -1.82097 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.004515 0.001800 NO RMS Displacement 0.000801 0.001200 YES Predicted change in Energy=-1.194746D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736094 -1.097565 -0.474628 2 6 0 -1.590596 -1.543062 0.094031 3 6 0 -0.595204 -0.620571 0.635365 4 6 0 -0.872813 0.808327 0.530434 5 6 0 -2.110622 1.223110 -0.120436 6 6 0 -3.004960 0.320658 -0.588966 7 1 0 0.854172 -2.142429 1.086910 8 1 0 -3.485996 -1.787437 -0.862154 9 1 0 -1.379204 -2.607744 0.184818 10 6 0 0.613133 -1.087013 1.087357 11 6 0 0.070100 1.736650 0.887451 12 1 0 -2.290642 2.295513 -0.204330 13 1 0 -3.936640 0.626396 -1.059629 14 1 0 0.890705 1.536989 1.566875 15 8 0 1.479235 1.162305 -0.527054 16 16 0 1.981623 -0.199938 -0.603169 17 8 0 3.244068 -0.712005 -0.175600 18 1 0 -0.022423 2.783266 0.621728 19 1 0 1.237037 -0.534920 1.782571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458255 1.461109 0.000000 4 C 2.848576 2.496936 1.459392 0.000000 5 C 2.429444 2.822787 2.503375 1.458715 0.000000 6 C 1.448005 2.437286 2.862137 2.457016 1.354171 7 H 4.052178 2.705909 2.149566 3.463972 4.644840 8 H 1.090162 2.136948 3.458442 3.937768 3.391930 9 H 2.134633 1.089255 2.183233 3.470651 3.911980 10 C 3.695569 2.459899 1.371839 2.471945 3.770182 11 C 4.214588 3.760842 2.462248 1.370522 2.456646 12 H 3.432851 3.913277 3.476082 2.182164 1.090639 13 H 2.180729 3.397263 3.948813 3.456651 2.138338 14 H 4.925676 4.220526 2.780414 2.171441 3.457384 15 O 4.783175 4.138674 2.972063 2.603019 3.613324 16 S 4.804072 3.879538 2.889798 3.232562 4.359423 17 O 6.000034 4.912976 3.925052 4.445065 5.693893 18 H 4.860746 4.631927 3.451720 2.152181 2.710253 19 H 4.604051 3.444275 2.163452 2.797075 4.233076 6 7 8 9 10 6 C 0.000000 7 H 4.875270 0.000000 8 H 2.179471 4.770946 0.000000 9 H 3.437639 2.453213 2.491511 0.000000 10 C 4.228734 1.082591 4.592826 2.663946 0.000000 11 C 3.693350 3.962551 5.303407 4.633350 2.882346 12 H 2.135005 5.590392 4.304890 5.002407 4.641319 13 H 1.087670 5.935141 2.463466 4.306830 5.314673 14 H 4.615552 3.710771 6.008952 4.923554 2.681859 15 O 4.562917 3.730530 5.785049 4.784423 2.901014 16 S 5.013704 2.810834 5.699305 4.208754 2.348945 17 O 6.347253 3.058047 6.849940 5.009828 2.942364 18 H 4.052869 5.024668 5.923645 5.576265 3.949658 19 H 4.934647 1.792935 5.556115 3.700559 1.085074 11 12 13 14 15 11 C 0.000000 12 H 2.660341 0.000000 13 H 4.591051 2.495355 0.000000 14 H 1.083916 3.719341 5.570544 0.000000 15 O 2.077585 3.949720 5.468321 2.207100 0.000000 16 S 3.102619 4.963728 5.993081 2.985985 1.453923 17 O 4.147296 6.299127 7.357676 3.692223 2.598306 18 H 1.083778 2.462741 4.774950 1.811163 2.490420 19 H 2.706106 4.940005 6.016119 2.111700 2.876386 16 17 18 19 16 S 0.000000 17 O 1.427864 0.000000 18 H 3.796851 4.850012 0.000000 19 H 2.521582 2.809619 3.734187 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 -2.718574 -1.139772 -0.451010 2 6 0 -1.565409 -1.555315 0.124785 3 6 0 -0.584547 -0.606289 0.646415 4 6 0 -0.885405 0.815568 0.513627 5 6 0 -2.130458 1.197284 -0.143630 6 6 0 -3.010528 0.271369 -0.593004 7 1 0 0.889792 -2.095237 1.125990 8 1 0 -3.457592 -1.849235 -0.823795 9 1 0 -1.336682 -2.614427 0.236320 10 6 0 0.631667 -1.044061 1.105894 11 6 0 0.042697 1.765926 0.850932 12 1 0 -2.327935 2.264761 -0.248468 13 1 0 -3.947534 0.552601 -1.068350 14 1 0 0.867141 1.593070 1.533051 15 8 0 1.459488 1.186593 -0.553859 16 16 0 1.983826 -0.168574 -0.603706 17 8 0 3.254856 -0.651564 -0.167815 18 1 0 -0.067066 2.805442 0.564690 19 1 0 1.247259 -0.468282 1.789204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112124 0.6908880 0.5919575 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 337.3161914304 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42cycloaddition_exoTS_opt_fre_sem.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000359 0.000003 -0.000135 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) = -0.372776921182E-02 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 -0.000000229 0.000001125 -0.000002219 2 6 0.000001942 0.000000517 0.000000654 3 6 -0.000007174 0.000002025 -0.000005193 4 6 -0.000008457 -0.000008153 0.000008797 5 6 0.000001527 0.000000604 -0.000000218 6 6 -0.000000395 -0.000001381 -0.000000447 7 1 -0.000001400 -0.000002919 -0.000000135 8 1 -0.000000228 0.000000083 0.000000289 9 1 -0.000001042 -0.000000074 0.000002242 10 6 0.000004614 -0.000002327 0.000001229 11 6 -0.000002249 0.000008456 0.000012560 12 1 -0.000000380 0.000000031 0.000001290 13 1 -0.000000019 -0.000000136 -0.000000123 14 1 -0.000001836 -0.000002488 0.000002148 15 8 -0.000003405 0.000007124 -0.000005403 16 16 0.000012742 -0.000000546 -0.000014011 17 8 0.000001515 -0.000000881 0.000003478 18 1 0.000007739 -0.000000724 -0.000011380 19 1 -0.000003265 -0.000000334 0.000006441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014011 RMS 0.000004806 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 0.000040109 RMS 0.000008483 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 --- -0.08309 0.00636 0.00729 0.00887 0.01111 Eigenvalues --- 0.01660 0.01884 0.02222 0.02278 0.02392 Eigenvalues --- 0.02567 0.02776 0.03045 0.03263 0.04263 Eigenvalues --- 0.04936 0.06438 0.07028 0.07903 0.08456 Eigenvalues --- 0.10285 0.10718 0.10944 0.11125 0.11210 Eigenvalues --- 0.11337 0.14174 0.14838 0.15019 0.16475 Eigenvalues --- 0.19969 0.23948 0.25874 0.26250 0.26379 Eigenvalues --- 0.26683 0.27401 0.27502 0.27949 0.28057 Eigenvalues --- 0.29388 0.40500 0.41564 0.42600 0.45466 Eigenvalues --- 0.49707 0.62173 0.63812 0.67078 0.70808 Eigenvalues --- 0.87332 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.73914 0.28773 0.24337 0.20730 -0.17198 A29 R7 D28 R9 R6 1 -0.15990 0.14977 -0.14155 0.13394 -0.13252 RFO step: Lambda0=5.861573123D-09 Lambda=-3.17517179D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020195 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 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 0.00003 0.00003 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 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92607 0.00002 0.00000 -0.00015 -0.00015 3.92592 R17 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74752 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 2.05098 A8 2.10303 -0.00001 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 2.11017 0.00002 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 2.12640 0.00000 0.00000 -0.00002 -0.00002 2.12638 A20 2.14666 0.00000 0.00000 -0.00002 -0.00002 2.14663 A21 1.94795 0.00000 0.00000 0.00002 0.00002 1.94797 A22 2.16443 0.00000 0.00000 -0.00005 -0.00005 2.16438 A23 1.67300 0.00003 0.00000 0.00004 0.00004 1.67305 A24 2.13119 0.00000 0.00000 0.00002 0.00002 2.13121 A25 1.43271 0.00000 0.00000 0.00022 0.00022 1.43293 A26 1.97818 0.00000 0.00000 0.00005 0.00005 1.97823 A27 1.72940 -0.00003 0.00000 -0.00043 -0.00043 1.72898 A28 2.12825 0.00004 0.00000 0.00000 0.00000 2.12824 A29 2.24701 0.00000 0.00000 -0.00006 -0.00006 2.24695 D1 0.02019 0.00000 0.00000 -0.00006 -0.00006 0.02013 D2 3.14144 0.00000 0.00000 -0.00011 -0.00011 3.14134 D3 -3.12232 0.00000 0.00000 -0.00002 -0.00002 -3.12234 D4 -0.00107 0.00000 0.00000 -0.00006 -0.00006 -0.00113 D5 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00485 D6 3.13478 0.00000 0.00000 0.00002 0.00002 3.13480 D7 3.13763 0.00000 0.00000 -0.00005 -0.00005 3.13759 D8 -0.00593 0.00000 0.00000 -0.00002 -0.00002 -0.00595 D9 -0.01012 0.00000 0.00000 0.00008 0.00008 -0.01004 D10 -3.02991 0.00000 0.00000 0.00010 0.00010 -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 0.13132 D13 -0.01404 0.00000 0.00000 -0.00004 -0.00004 -0.01408 D14 -3.02263 0.00000 0.00000 0.00013 0.00013 -3.02250 D15 3.00430 0.00001 0.00000 -0.00006 -0.00006 3.00424 D16 -0.00428 0.00001 0.00000 0.00011 0.00011 -0.00417 D17 -0.03365 0.00000 0.00000 0.00006 0.00006 -0.03359 D18 -2.77234 0.00001 0.00000 0.00014 0.00014 -2.77220 D19 -3.04837 0.00000 0.00000 0.00008 0.00008 -3.04829 D20 0.49613 0.00000 0.00000 0.00016 0.00016 0.49629 D21 0.02957 0.00000 0.00000 -0.00002 -0.00002 0.02954 D22 -3.12316 0.00000 0.00000 -0.00005 -0.00005 -3.12321 D23 3.03872 0.00000 0.00000 -0.00019 -0.00019 3.03852 D24 -0.11401 0.00000 0.00000 -0.00022 -0.00022 -0.11423 D25 -0.39403 0.00000 0.00000 -0.00029 -0.00029 -0.39432 D26 1.07889 0.00002 0.00000 0.00001 0.00001 1.07890 D27 2.90423 0.00000 0.00000 -0.00047 -0.00047 2.90375 D28 2.88367 0.00000 0.00000 -0.00011 -0.00011 2.88356 D29 -1.92659 0.00002 0.00000 0.00018 0.00018 -1.92641 D30 -0.10126 0.00000 0.00000 -0.00030 -0.00030 -0.10155 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 3.13273 0.00000 0.00000 0.00007 0.00007 3.13280 D34 -0.00681 0.00000 0.00000 0.00004 0.00004 -0.00677 D35 -0.98812 0.00000 0.00000 -0.00038 -0.00038 -0.98850 D36 1.16920 0.00000 0.00000 -0.00043 -0.00043 1.16877 D37 3.13290 0.00000 0.00000 -0.00032 -0.00032 3.13258 D38 -1.82097 0.00001 0.00000 0.00059 0.00059 -1.82038 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000912 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-1.294506D-08 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) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0776 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6092 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5125 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4949 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6109 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.158 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9036 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4932 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6884 -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) 120.1833 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8336 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9944 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6095 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0129 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8559 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1083 -DE/DX = 0.0 ! ! A25 A(14,11,15) 82.0883 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3411 -DE/DX = 0.0 ! ! A27 A(15,11,18) 99.0874 -DE/DX = 0.0 ! ! A28 A(11,15,16) 121.9395 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.744 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1569 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9914 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8957 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0613 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2774 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6097 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7732 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3397 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.58 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.6011 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4632 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5157 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8047 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1837 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1337 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2453 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9282 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8434 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6587 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4261 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6942 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.944 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.1058 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5324 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5765 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8159 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3999 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2221 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3855 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8016 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1734 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9441 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4921 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3904 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -56.6148 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 66.9902 -DE/DX = 0.0 ! ! D37 D(18,11,15,16) 179.5017 -DE/DX = 0.0 ! ! D38 D(11,15,16,17) -104.3338 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736094 -1.097565 -0.474628 2 6 0 -1.590596 -1.543062 0.094031 3 6 0 -0.595204 -0.620571 0.635365 4 6 0 -0.872813 0.808327 0.530434 5 6 0 -2.110622 1.223110 -0.120436 6 6 0 -3.004960 0.320658 -0.588966 7 1 0 0.854172 -2.142429 1.086910 8 1 0 -3.485996 -1.787437 -0.862154 9 1 0 -1.379204 -2.607744 0.184818 10 6 0 0.613133 -1.087013 1.087357 11 6 0 0.070100 1.736650 0.887451 12 1 0 -2.290642 2.295513 -0.204330 13 1 0 -3.936640 0.626396 -1.059629 14 1 0 0.890705 1.536989 1.566875 15 8 0 1.479235 1.162305 -0.527054 16 16 0 1.981623 -0.199938 -0.603169 17 8 0 3.244068 -0.712005 -0.175600 18 1 0 -0.022423 2.783266 0.621728 19 1 0 1.237037 -0.534920 1.782571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458255 1.461109 0.000000 4 C 2.848576 2.496936 1.459392 0.000000 5 C 2.429444 2.822787 2.503375 1.458715 0.000000 6 C 1.448005 2.437286 2.862137 2.457016 1.354171 7 H 4.052178 2.705909 2.149566 3.463972 4.644840 8 H 1.090162 2.136948 3.458442 3.937768 3.391930 9 H 2.134633 1.089255 2.183233 3.470651 3.911980 10 C 3.695569 2.459899 1.371839 2.471945 3.770182 11 C 4.214588 3.760842 2.462248 1.370522 2.456646 12 H 3.432851 3.913277 3.476082 2.182164 1.090639 13 H 2.180729 3.397263 3.948813 3.456651 2.138338 14 H 4.925676 4.220526 2.780414 2.171441 3.457384 15 O 4.783175 4.138674 2.972063 2.603019 3.613324 16 S 4.804072 3.879538 2.889798 3.232562 4.359423 17 O 6.000034 4.912976 3.925052 4.445065 5.693893 18 H 4.860746 4.631927 3.451720 2.152181 2.710253 19 H 4.604051 3.444275 2.163452 2.797075 4.233076 6 7 8 9 10 6 C 0.000000 7 H 4.875270 0.000000 8 H 2.179471 4.770946 0.000000 9 H 3.437639 2.453213 2.491511 0.000000 10 C 4.228734 1.082591 4.592826 2.663946 0.000000 11 C 3.693350 3.962551 5.303407 4.633350 2.882346 12 H 2.135005 5.590392 4.304890 5.002407 4.641319 13 H 1.087670 5.935141 2.463466 4.306830 5.314673 14 H 4.615552 3.710771 6.008952 4.923554 2.681859 15 O 4.562917 3.730530 5.785049 4.784423 2.901014 16 S 5.013704 2.810834 5.699305 4.208754 2.348945 17 O 6.347253 3.058047 6.849940 5.009828 2.942364 18 H 4.052869 5.024668 5.923645 5.576265 3.949658 19 H 4.934647 1.792935 5.556115 3.700559 1.085074 11 12 13 14 15 11 C 0.000000 12 H 2.660341 0.000000 13 H 4.591051 2.495355 0.000000 14 H 1.083916 3.719341 5.570544 0.000000 15 O 2.077585 3.949720 5.468321 2.207100 0.000000 16 S 3.102619 4.963728 5.993081 2.985985 1.453923 17 O 4.147296 6.299127 7.357676 3.692223 2.598306 18 H 1.083778 2.462741 4.774950 1.811163 2.490420 19 H 2.706106 4.940005 6.016119 2.111700 2.876386 16 17 18 19 16 S 0.000000 17 O 1.427864 0.000000 18 H 3.796851 4.850012 0.000000 19 H 2.521582 2.809619 3.734187 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 -2.718574 -1.139772 -0.451010 2 6 0 -1.565409 -1.555315 0.124785 3 6 0 -0.584547 -0.606289 0.646415 4 6 0 -0.885405 0.815568 0.513627 5 6 0 -2.130458 1.197284 -0.143630 6 6 0 -3.010528 0.271369 -0.593004 7 1 0 0.889792 -2.095237 1.125990 8 1 0 -3.457592 -1.849235 -0.823795 9 1 0 -1.336682 -2.614427 0.236320 10 6 0 0.631667 -1.044061 1.105894 11 6 0 0.042697 1.765926 0.850932 12 1 0 -2.327935 2.264761 -0.248468 13 1 0 -3.947534 0.552601 -1.068350 14 1 0 0.867141 1.593070 1.533051 15 8 0 1.459488 1.186593 -0.553859 16 16 0 1.983826 -0.168574 -0.603706 17 8 0 3.254856 -0.651564 -0.167815 18 1 0 -0.067066 2.805442 0.564690 19 1 0 1.247259 -0.468282 1.789204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112124 0.6908880 0.5919575 ********************************************************************** 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 -- -1.16873 -1.10168 -1.08057 -1.01846 -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 -- -0.48167 -0.45781 -0.44366 -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 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29453 0.29988 0.33108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08057 -1.01846 -0.99244 1 1 C 1S 0.00815 0.29039 -0.16792 0.37550 -0.14892 2 1PX 0.00532 0.08266 -0.03733 0.01594 -0.09563 3 1PY 0.00230 0.06405 -0.03372 0.06207 0.10131 4 1PZ 0.00229 0.04142 -0.01940 0.00850 -0.04711 5 2 C 1S 0.02045 0.31352 -0.15232 0.15300 -0.36895 6 1PX 0.01011 -0.00935 0.02581 -0.16206 -0.04615 7 1PY 0.00878 0.11233 -0.04611 0.01498 -0.01342 8 1PZ 0.00328 -0.00477 0.01082 -0.07969 -0.02224 9 3 C 1S 0.06751 0.38694 -0.10602 -0.27093 -0.31979 10 1PX 0.02936 -0.04238 0.05035 -0.15111 -0.04396 11 1PY 0.00787 0.04434 0.00589 -0.07191 0.19086 12 1PZ -0.00165 -0.03435 0.01766 -0.06425 -0.00619 13 4 C 1S 0.04704 0.38665 -0.09381 -0.29618 0.27747 14 1PX 0.02075 -0.01401 0.05371 -0.17127 -0.05060 15 1PY -0.01161 -0.05883 0.02785 -0.02853 0.20612 16 1PZ 0.00199 -0.02344 0.01597 -0.07354 -0.03553 17 5 C 1S 0.01235 0.31331 -0.14638 0.12578 0.39192 18 1PX 0.00714 0.03505 0.00819 -0.14046 0.02508 19 1PY -0.00487 -0.10195 0.05336 -0.09073 0.00509 20 1PZ 0.00259 0.01690 0.00182 -0.06990 0.01300 21 6 C 1S 0.00692 0.28447 -0.16342 0.35599 0.19451 22 1PX 0.00476 0.10053 -0.04689 0.03779 0.05232 23 1PY -0.00079 -0.01981 0.01452 -0.06049 0.13277 24 1PZ 0.00206 0.05061 -0.02434 0.01932 0.02716 25 7 H 1S 0.03374 0.05443 -0.01882 -0.10070 -0.13832 26 8 H 1S 0.00148 0.08376 -0.05255 0.14489 -0.06085 27 9 H 1S 0.00778 0.09560 -0.04691 0.04018 -0.16973 28 10 C 1S 0.09251 0.17712 -0.02936 -0.29955 -0.30793 29 1PX 0.01508 -0.09346 0.01914 0.07319 0.10421 30 1PY 0.02790 0.04497 0.00930 -0.06394 0.01431 31 1PZ -0.02722 -0.03526 0.00459 0.01838 0.03989 32 11 C 1S 0.03903 0.20251 0.00421 -0.35193 0.29785 33 1PX 0.00704 -0.05691 0.03669 0.04904 -0.08986 34 1PY -0.02376 -0.08029 0.00043 0.08843 -0.01654 35 1PZ -0.00396 -0.02787 -0.00589 0.00472 -0.03659 36 12 H 1S 0.00348 0.09743 -0.04402 0.02716 0.18068 37 13 H 1S 0.00115 0.08086 -0.05038 0.13529 0.07826 38 14 H 1S 0.03051 0.07831 0.01718 -0.15474 0.09023 39 15 O 1S 0.40302 0.17227 0.59205 0.15138 0.03339 40 1PX 0.10517 -0.01917 0.04830 0.06493 -0.01664 41 1PY -0.21449 -0.04577 -0.17579 -0.05217 0.01445 42 1PZ 0.01632 0.01603 -0.00723 -0.04664 0.01549 43 16 S 1S 0.62414 -0.03484 0.04120 0.03670 -0.00783 44 1PX 0.15326 -0.15560 -0.28709 0.00748 0.03910 45 1PY 0.12465 0.09542 0.32018 0.08977 0.01915 46 1PZ 0.11725 -0.01001 -0.05764 -0.04704 -0.01500 47 1D 0 -0.05506 0.00334 -0.01127 -0.01131 -0.00328 48 1D+1 0.02963 -0.01632 -0.02714 0.00320 0.00484 49 1D-1 -0.01113 0.00664 0.01362 0.00006 0.00207 50 1D+2 0.00543 -0.02479 -0.07263 -0.01775 0.00298 51 1D-2 -0.07480 0.00618 -0.00814 -0.01073 -0.00621 52 17 O 1S 0.47651 -0.24409 -0.49699 -0.03439 0.04955 53 1PX -0.23621 0.07415 0.13657 0.01029 -0.00387 54 1PY 0.11714 -0.02572 -0.02518 0.01212 0.00987 55 1PZ -0.06824 0.03241 0.05100 -0.00947 -0.00913 56 18 H 1S 0.00919 0.06775 0.00091 -0.12344 0.14050 57 19 H 1S 0.05522 0.06383 -0.00559 -0.13607 -0.09488 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 0.14544 -0.19172 2 1PX 0.08560 -0.18384 -0.14763 -0.00135 0.05208 3 1PY -0.16064 0.08738 0.17027 -0.11662 0.12762 4 1PZ 0.04256 -0.09419 -0.07209 -0.00368 0.02520 5 2 C 1S 0.26836 -0.20909 -0.29715 -0.04870 0.12727 6 1PX -0.17804 -0.11898 -0.02564 -0.16426 0.19335 7 1PY -0.03353 -0.05230 0.20079 -0.04619 0.03844 8 1PZ -0.08745 -0.06514 -0.00815 -0.09062 0.09386 9 3 C 1S -0.15304 -0.16660 0.20029 -0.16262 0.13012 10 1PX -0.14891 0.23831 -0.02317 0.05170 -0.10682 11 1PY 0.04237 -0.03088 0.31805 0.09742 -0.10793 12 1PZ -0.06096 0.10573 0.00146 0.00066 -0.07645 13 4 C 1S 0.10521 -0.20154 0.22711 0.13992 -0.15580 14 1PX 0.14440 0.18319 0.10342 -0.08944 0.12488 15 1PY 0.13548 0.11255 -0.28260 0.08291 -0.05999 16 1PZ 0.06294 0.08343 0.06122 -0.03760 0.06835 17 5 C 1S -0.29640 -0.17198 -0.28256 0.08110 -0.10915 18 1PX 0.14322 -0.15734 0.06829 0.15539 -0.19425 19 1PY 0.05006 -0.02314 -0.18795 0.05889 -0.06539 20 1PZ 0.07048 -0.08484 0.03769 0.08281 -0.10091 21 6 C 1S -0.25341 0.30966 0.09793 -0.16781 0.18870 22 1PX -0.03506 -0.12678 -0.06211 0.05789 -0.07496 23 1PY -0.20858 -0.13701 -0.22855 -0.06907 0.10491 24 1PZ -0.01924 -0.06662 -0.03093 0.02955 -0.03905 25 7 H 1S -0.14469 0.15786 -0.17707 0.06745 -0.15042 26 8 H 1S 0.15551 0.17757 0.05645 0.11270 -0.16628 27 9 H 1S 0.11190 -0.08051 -0.25494 -0.02148 0.06551 28 10 C 1S -0.32729 0.32716 -0.16772 0.10095 -0.24093 29 1PX 0.03947 0.09167 -0.07836 0.16435 -0.11440 30 1PY 0.00042 0.01059 0.15466 0.00909 0.03070 31 1PZ 0.01144 0.05289 -0.03183 0.01547 -0.11703 32 11 C 1S 0.37822 0.26301 -0.15397 -0.11649 0.20958 33 1PX -0.01656 0.09876 -0.03089 -0.14314 0.11425 34 1PY 0.00056 0.04047 -0.18318 -0.06420 0.09308 35 1PZ -0.00078 0.05378 0.00328 -0.01977 0.09785 36 12 H 1S -0.12272 -0.06708 -0.24895 0.04954 -0.06184 37 13 H 1S -0.12191 0.19837 0.04968 -0.12430 0.15276 38 14 H 1S 0.16103 0.18875 -0.07484 -0.11671 0.17102 39 15 O 1S 0.05050 -0.04619 -0.03664 -0.41140 -0.30353 40 1PX -0.03123 -0.04679 0.00920 0.08619 0.05596 41 1PY 0.03598 0.02006 -0.03585 -0.24656 -0.16216 42 1PZ 0.03220 0.06666 -0.02038 -0.03959 0.01660 43 16 S 1S -0.03710 0.01420 0.00790 0.41385 0.31706 44 1PX 0.04398 -0.04526 0.00499 -0.07479 -0.00704 45 1PY 0.01866 -0.04691 0.01636 -0.03752 -0.00533 46 1PZ -0.01791 0.06679 -0.02190 0.00021 -0.04349 47 1D 0 -0.00343 0.01119 -0.00360 0.00862 -0.00013 48 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 49 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00607 50 1D+2 0.00529 0.00478 0.00184 -0.00833 0.00242 51 1D-2 -0.00602 0.00887 -0.00420 0.00765 0.00220 52 17 O 1S 0.06762 -0.04545 0.00987 -0.41208 -0.29649 53 1PX 0.00663 -0.01564 0.00522 -0.19165 -0.15652 54 1PY 0.00847 -0.01254 0.00731 0.05163 0.06856 55 1PZ -0.00957 0.02529 -0.01154 -0.04629 -0.07747 56 18 H 1S 0.17366 0.12867 -0.17567 -0.08344 0.13065 57 19 H 1S -0.12881 0.21034 -0.07593 0.10793 -0.17716 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 -0.00429 -0.02844 2 1PX 0.27513 0.12697 0.10994 0.00962 -0.16930 3 1PY 0.18983 -0.27659 0.12775 -0.00350 -0.10032 4 1PZ 0.14155 0.06505 0.05642 0.09737 -0.02903 5 2 C 1S -0.00749 0.07972 0.17719 0.00427 0.00148 6 1PX -0.12530 -0.20471 0.06600 -0.09707 0.06587 7 1PY 0.25006 -0.18306 -0.20864 -0.02380 -0.07547 8 1PZ -0.05742 -0.09875 0.03374 0.08257 0.11050 9 3 C 1S -0.10299 -0.02735 -0.21072 -0.00369 0.03517 10 1PX -0.15027 0.07586 -0.14926 -0.06066 -0.17268 11 1PY 0.07303 0.27015 0.03597 0.01868 0.08686 12 1PZ -0.06408 0.05648 -0.06076 0.23571 0.05442 13 4 C 1S -0.09591 -0.01550 0.21244 0.01719 0.06752 14 1PX -0.11846 0.18836 0.11580 -0.07683 -0.14053 15 1PY -0.14143 -0.20245 0.13189 0.00393 -0.14865 16 1PZ -0.05572 0.10833 0.04901 0.23942 0.02307 17 5 C 1S -0.00206 0.07564 -0.17456 -0.00561 0.01407 18 1PX -0.00479 -0.25131 0.03364 -0.08456 0.05756 19 1PY -0.27969 0.06209 -0.22372 -0.04685 0.00846 20 1PZ -0.00068 -0.12406 0.01632 0.08626 0.08622 21 6 C 1S -0.04182 -0.02305 0.19246 0.01160 -0.01730 22 1PX 0.32491 0.00219 -0.13983 0.00296 -0.14058 23 1PY -0.04224 0.31659 0.03660 0.02920 0.02767 24 1PZ 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0.10503 5 2 C 1S 0.02210 0.06661 0.00116 0.05272 0.06197 6 1PX 0.19060 -0.11520 -0.05726 -0.08158 0.08325 7 1PY -0.00723 0.43538 -0.00571 -0.11336 -0.10030 8 1PZ 0.12502 -0.02589 -0.03856 -0.04612 0.21006 9 3 C 1S 0.02190 0.05036 -0.03271 0.02935 -0.03622 10 1PX -0.19935 -0.19940 0.21617 0.09604 -0.00946 11 1PY -0.03168 -0.01133 -0.16554 0.11220 -0.15907 12 1PZ -0.06480 -0.05141 0.09522 0.05432 0.16810 13 4 C 1S 0.02499 -0.03891 -0.03186 -0.00672 -0.05852 14 1PX -0.20657 0.13904 0.14167 -0.08172 -0.13451 15 1PY -0.06141 0.03763 0.26104 -0.05173 0.17103 16 1PZ -0.04434 0.09127 0.04457 -0.11530 0.11259 17 5 C 1S 0.02198 -0.06571 -0.00334 -0.07176 0.04172 18 1PX 0.15975 -0.05992 -0.04456 0.07656 0.06100 19 1PY 0.09081 0.44761 -0.00643 -0.10642 0.13175 20 1PZ 0.11872 -0.02142 -0.03981 -0.00667 0.19118 21 6 C 1S -0.02295 -0.03169 0.03745 0.05233 0.02148 22 1PX -0.17129 -0.28851 0.16332 -0.09454 -0.01680 23 1PY -0.10721 -0.03477 -0.10615 0.05670 -0.30627 24 1PZ -0.05840 -0.13632 0.06934 -0.07942 0.14961 25 7 H 1S -0.00245 0.02403 -0.09942 -0.26712 -0.26887 26 8 H 1S 0.10222 -0.16877 -0.14371 -0.08182 -0.11740 27 9 H 1S 0.05565 -0.28771 -0.01040 0.08340 0.13061 28 10 C 1S -0.04929 0.01753 0.00550 0.03640 -0.03572 29 1PX 0.14349 0.15044 -0.23131 0.02169 -0.04182 30 1PY 0.00292 0.00559 0.08233 0.42875 0.35498 31 1PZ 0.06603 0.12160 -0.08432 0.12023 0.14595 32 11 C 1S -0.02894 -0.02076 -0.01274 -0.02969 -0.03303 33 1PX 0.12078 -0.11887 -0.15999 -0.17502 0.02613 34 1PY 0.07121 -0.04019 -0.19341 0.42920 -0.11926 35 1PZ 0.10505 -0.05707 -0.09968 -0.26521 0.13861 36 12 H 1S 0.04876 0.29747 -0.00162 -0.11612 0.09897 37 13 H 1S 0.09388 0.19806 -0.12686 0.12678 -0.08605 38 14 H 1S 0.10998 -0.09514 -0.11396 -0.27056 0.09142 39 15 O 1S -0.16482 0.02518 0.01465 -0.00364 0.05777 40 1PX 0.19826 0.01101 0.20882 0.02428 -0.17642 41 1PY -0.20241 0.03700 0.17311 0.03507 -0.02627 42 1PZ 0.33154 -0.03090 0.28039 -0.05406 -0.05888 43 16 S 1S -0.08458 -0.01277 -0.09966 -0.00943 0.04066 44 1PX -0.06183 0.02732 0.21437 0.00949 -0.10212 45 1PY 0.22087 -0.00738 0.14103 0.03317 -0.15827 46 1PZ 0.34470 0.01214 0.26334 0.04909 -0.04010 47 1D 0 0.02517 0.00338 0.01994 0.01325 -0.00745 48 1D+1 0.00740 0.00589 0.02288 0.00840 -0.00148 49 1D-1 0.03560 -0.00643 0.02979 -0.00830 -0.01524 50 1D+2 -0.04124 0.00035 0.02531 0.00634 -0.00608 51 1D-2 0.03919 0.00124 0.06337 0.01590 -0.05732 52 17 O 1S 0.08928 -0.02430 -0.14031 -0.00546 0.01103 53 1PX 0.13433 -0.03741 -0.13283 -0.00438 -0.10327 54 1PY 0.13564 0.01140 0.36533 0.06510 -0.26198 55 1PZ 0.40545 0.00881 0.15485 0.07317 -0.04554 56 18 H 1S 0.00434 -0.01016 -0.11667 0.35514 -0.13458 57 19 H 1S 0.08132 0.12163 -0.09437 0.22138 0.17236 21 22 23 24 25 O O O O O Eigenvalues -- -0.48167 -0.45781 -0.44366 -0.43622 -0.42761 1 1 C 1S 0.00769 0.02965 0.00487 0.01692 -0.00621 2 1PX -0.10789 -0.27341 0.09000 -0.02550 0.01673 3 1PY -0.15883 -0.04009 0.02210 0.30212 -0.04342 4 1PZ 0.29499 -0.12315 -0.25722 0.06177 0.02574 5 2 C 1S -0.04252 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821419 Mulliken charges: 1 1 C -0.055106 2 C -0.259788 3 C 0.204483 4 C -0.142517 5 C -0.069792 6 C -0.221131 7 H 0.176698 8 H 0.141275 9 H 0.160588 10 C -0.543414 11 C -0.089194 12 H 0.143325 13 H 0.154487 14 H 0.147606 15 O -0.638818 16 S 1.198143 17 O -0.633177 18 H 0.147750 19 H 0.178581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086169 2 C -0.099200 3 C 0.204483 4 C -0.142517 5 C 0.073534 6 C -0.066644 10 C -0.188135 11 C 0.206162 15 O -0.638818 16 S 1.198143 17 O -0.633177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8211 Y= 0.5587 Z= -0.3795 Tot= 2.9008 N-N= 3.373161914304D+02 E-N=-6.031490096446D+02 KE=-3.430475097877D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168735 -0.903640 2 O -1.101681 -1.079835 3 O -1.080566 -0.893084 4 O -1.018456 -1.014050 5 O -0.992440 -1.003334 6 O -0.905689 -0.908853 7 O -0.848912 -0.859793 8 O -0.775899 -0.777239 9 O -0.747673 -0.660473 10 O -0.716776 -0.679348 11 O -0.636864 -0.621374 12 O -0.613541 -0.579001 13 O -0.593763 -0.609631 14 O -0.561404 -0.453690 15 O -0.544893 -0.420879 16 O -0.540174 -0.425631 17 O -0.531524 -0.525532 18 O -0.518627 -0.427122 19 O -0.513115 -0.530797 20 O -0.496811 -0.469513 21 O -0.481666 -0.445756 22 O -0.457808 -0.442644 23 O -0.443664 -0.332510 24 O -0.436216 -0.436619 25 O -0.427611 -0.277559 26 O -0.401422 -0.384034 27 O -0.380397 -0.366188 28 O -0.343873 -0.288719 29 O -0.312839 -0.335529 30 V -0.038830 -0.289049 31 V -0.013110 -0.178003 32 V 0.022818 -0.163638 33 V 0.030636 -0.238923 34 V 0.040736 -0.195639 35 V 0.088663 -0.205930 36 V 0.100927 -0.068811 37 V 0.138636 -0.214494 38 V 0.140109 -0.210254 39 V 0.156057 -0.225798 40 V 0.165484 -0.197084 41 V 0.179581 -0.216202 42 V 0.185502 -0.207829 43 V 0.189860 -0.214366 44 V 0.203145 -0.217397 45 V 0.205688 -0.238993 46 V 0.209840 -0.244566 47 V 0.210875 -0.255899 48 V 0.212356 -0.238426 49 V 0.219691 -0.221977 50 V 0.221224 -0.212583 51 V 0.222682 -0.224493 52 V 0.234447 -0.256048 53 V 0.279236 -0.063809 54 V 0.288637 -0.119640 55 V 0.294531 -0.095716 56 V 0.299877 -0.102752 57 V 0.331082 -0.035817 Total kinetic energy from orbitals=-3.430475097877D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C8H8O2S1|HJT14|09-Dec-2016 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne pop=full gfprint||optimisation of sem optimised 42 cycloaddition ex o TS using sem pm6||0,1|C,-2.7360940164,-1.0975648716,-0.4746279026|C, -1.590596365,-1.5430619298,0.0940307205|C,-0.5952036325,-0.6205711452, 0.6353648609|C,-0.8728128981,0.8083265073,0.5304335986|C,-2.1106224302 ,1.2231097652,-0.1204362573|C,-3.0049601493,0.3206583582,-0.5889660828 |H,0.8541716143,-2.1424293435,1.0869102208|H,-3.485996304,-1.787436766 1,-0.8621536666|H,-1.3792042381,-2.6077436694,0.1848175905|C,0.6131331 288,-1.0870127197,1.0873566276|C,0.0700995858,1.7366497242,0.887451281 2|H,-2.2906421612,2.295512883,-0.2043295448|H,-3.936639871,0.626395683 9,-1.0596291454|H,0.8907052596,1.5369891182,1.5668746948|O,1.479235117 6,1.162304908,-0.5270536676|S,1.9816226425,-0.1999379467,-0.6031692385 |O,3.2440681121,-0.712004887,-0.1755995135|H,-0.0224228289,2.783266080 8,0.6217278028|H,1.2370374339,-0.5349197498,1.7825706212||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=6.121e-009|RMSF=4.806e-006|D ipole=-1.105984,0.2406802,-0.1460658|PG=C01 [X(C8H8O2S1)]||@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 15:28:16 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42cycloaddition_exoTS_opt_fre_sem.chk" ------------------------------------------------------------------- optimisation of sem optimised 42 cycloaddition exo TS using sem pm6 ------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7360940164,-1.0975648716,-0.4746279026 C,0,-1.590596365,-1.5430619298,0.0940307205 C,0,-0.5952036325,-0.6205711452,0.6353648609 C,0,-0.8728128981,0.8083265073,0.5304335986 C,0,-2.1106224302,1.2231097652,-0.1204362573 C,0,-3.0049601493,0.3206583582,-0.5889660828 H,0,0.8541716143,-2.1424293435,1.0869102208 H,0,-3.485996304,-1.7874367661,-0.8621536666 H,0,-1.3792042381,-2.6077436694,0.1848175905 C,0,0.6131331288,-1.0870127197,1.0873566276 C,0,0.0700995858,1.7366497242,0.8874512812 H,0,-2.2906421612,2.295512883,-0.2043295448 H,0,-3.936639871,0.6263956839,-1.0596291454 H,0,0.8907052596,1.5369891182,1.5668746948 O,0,1.4792351176,1.162304908,-0.5270536676 S,0,1.9816226425,-0.1999379467,-0.6031692385 O,0,3.2440681121,-0.712004887,-0.1755995135 H,0,-0.0224228289,2.7832660808,0.6217278028 H,0,1.2370374339,-0.5349197498,1.7825706212 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) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0776 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5296 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6459 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6092 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3787 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0024 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5125 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4949 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6109 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.158 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9036 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4932 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6884 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) 120.1833 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9391 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8336 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.9944 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6095 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0129 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.8559 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.1083 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 82.0883 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3411 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 99.0874 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 121.9395 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.744 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1569 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9914 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8957 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0613 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2774 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6097 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7732 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3397 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.58 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.6011 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4632 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5157 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8047 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1837 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1337 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2453 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9282 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.8434 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6587 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.4261 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6942 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.944 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.1058 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5324 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5765 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.8159 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.3999 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2221 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -110.3855 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.8016 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1734 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9441 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4921 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3904 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -56.6148 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 66.9902 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,16) 179.5017 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) -104.3338 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 -2.736094 -1.097565 -0.474628 2 6 0 -1.590596 -1.543062 0.094031 3 6 0 -0.595204 -0.620571 0.635365 4 6 0 -0.872813 0.808327 0.530434 5 6 0 -2.110622 1.223110 -0.120436 6 6 0 -3.004960 0.320658 -0.588966 7 1 0 0.854172 -2.142429 1.086910 8 1 0 -3.485996 -1.787437 -0.862154 9 1 0 -1.379204 -2.607744 0.184818 10 6 0 0.613133 -1.087013 1.087357 11 6 0 0.070100 1.736650 0.887451 12 1 0 -2.290642 2.295513 -0.204330 13 1 0 -3.936640 0.626396 -1.059629 14 1 0 0.890705 1.536989 1.566875 15 8 0 1.479235 1.162305 -0.527054 16 16 0 1.981623 -0.199938 -0.603169 17 8 0 3.244068 -0.712005 -0.175600 18 1 0 -0.022423 2.783266 0.621728 19 1 0 1.237037 -0.534920 1.782571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458255 1.461109 0.000000 4 C 2.848576 2.496936 1.459392 0.000000 5 C 2.429444 2.822787 2.503375 1.458715 0.000000 6 C 1.448005 2.437286 2.862137 2.457016 1.354171 7 H 4.052178 2.705909 2.149566 3.463972 4.644840 8 H 1.090162 2.136948 3.458442 3.937768 3.391930 9 H 2.134633 1.089255 2.183233 3.470651 3.911980 10 C 3.695569 2.459899 1.371839 2.471945 3.770182 11 C 4.214588 3.760842 2.462248 1.370522 2.456646 12 H 3.432851 3.913277 3.476082 2.182164 1.090639 13 H 2.180729 3.397263 3.948813 3.456651 2.138338 14 H 4.925676 4.220526 2.780414 2.171441 3.457384 15 O 4.783175 4.138674 2.972063 2.603019 3.613324 16 S 4.804072 3.879538 2.889798 3.232562 4.359423 17 O 6.000034 4.912976 3.925052 4.445065 5.693893 18 H 4.860746 4.631927 3.451720 2.152181 2.710253 19 H 4.604051 3.444275 2.163452 2.797075 4.233076 6 7 8 9 10 6 C 0.000000 7 H 4.875270 0.000000 8 H 2.179471 4.770946 0.000000 9 H 3.437639 2.453213 2.491511 0.000000 10 C 4.228734 1.082591 4.592826 2.663946 0.000000 11 C 3.693350 3.962551 5.303407 4.633350 2.882346 12 H 2.135005 5.590392 4.304890 5.002407 4.641319 13 H 1.087670 5.935141 2.463466 4.306830 5.314673 14 H 4.615552 3.710771 6.008952 4.923554 2.681859 15 O 4.562917 3.730530 5.785049 4.784423 2.901014 16 S 5.013704 2.810834 5.699305 4.208754 2.348945 17 O 6.347253 3.058047 6.849940 5.009828 2.942364 18 H 4.052869 5.024668 5.923645 5.576265 3.949658 19 H 4.934647 1.792935 5.556115 3.700559 1.085074 11 12 13 14 15 11 C 0.000000 12 H 2.660341 0.000000 13 H 4.591051 2.495355 0.000000 14 H 1.083916 3.719341 5.570544 0.000000 15 O 2.077585 3.949720 5.468321 2.207100 0.000000 16 S 3.102619 4.963728 5.993081 2.985985 1.453923 17 O 4.147296 6.299127 7.357676 3.692223 2.598306 18 H 1.083778 2.462741 4.774950 1.811163 2.490420 19 H 2.706106 4.940005 6.016119 2.111700 2.876386 16 17 18 19 16 S 0.000000 17 O 1.427864 0.000000 18 H 3.796851 4.850012 0.000000 19 H 2.521582 2.809619 3.734187 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 -2.718574 -1.139772 -0.451010 2 6 0 -1.565409 -1.555315 0.124785 3 6 0 -0.584547 -0.606289 0.646415 4 6 0 -0.885405 0.815568 0.513627 5 6 0 -2.130458 1.197284 -0.143630 6 6 0 -3.010528 0.271369 -0.593004 7 1 0 0.889792 -2.095237 1.125990 8 1 0 -3.457592 -1.849235 -0.823795 9 1 0 -1.336682 -2.614427 0.236320 10 6 0 0.631667 -1.044061 1.105894 11 6 0 0.042697 1.765926 0.850932 12 1 0 -2.327935 2.264761 -0.248468 13 1 0 -3.947534 0.552601 -1.068350 14 1 0 0.867141 1.593070 1.533051 15 8 0 1.459488 1.186593 -0.553859 16 16 0 1.983826 -0.168574 -0.603706 17 8 0 3.254856 -0.651564 -0.167815 18 1 0 -0.067066 2.805442 0.564690 19 1 0 1.247259 -0.468282 1.789204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112124 0.6908880 0.5919575 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.137361270882 -2.153857260600 -0.852284598989 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 -2.958195219034 -2.939118974136 0.235810350652 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 -1.104633273744 -1.145720179657 1.221546597463 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 -1.673173675126 1.541200188846 0.970613462082 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 -4.025981372998 2.262539750364 -0.271422175031 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 -5.689073072652 0.512813696651 -1.120614373680 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.681463513912 -3.959424406098 2.127812344202 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 -6.533901892959 -3.494547039910 -1.556747198922 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 -2.525962087195 -4.940551894046 0.446580057152 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 1.193677975398 -1.972989040797 2.089837259623 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 0.080686250176 3.337116425396 1.608027740832 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 -4.399160191508 4.279777237210 -0.469536803111 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 -7.459758332139 1.044263920853 -2.018889067598 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.638659518129 3.010465771943 2.897046992091 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 2.758032957523 2.242335388300 -1.046641280948 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 3.748886933866 -0.318559363709 -1.140839634086 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 6.150785687121 -1.231276915842 -0.317125294725 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -0.126736201818 5.301516478839 1.067109595262 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.356977527740 -0.884925665512 3.381105253973 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 337.3161914304 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\hjt14\Desktop\Year 3\Year 3 lab\Computational Lab - Transition State\TS Tutorial\method3\42cycloaddition_exoTS_opt_fre_sem.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) = -0.372776921188E-02 A.U. after 2 cycles NFock= 1 Conv=0.78D-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 -- -1.16873 -1.10168 -1.08057 -1.01846 -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 -- -0.48167 -0.45781 -0.44366 -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 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29453 0.29988 0.33108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08057 -1.01846 -0.99244 1 1 C 1S 0.00815 0.29039 -0.16792 0.37550 -0.14892 2 1PX 0.00532 0.08266 -0.03733 0.01594 -0.09563 3 1PY 0.00230 0.06405 -0.03372 0.06207 0.10131 4 1PZ 0.00229 0.04142 -0.01940 0.00850 -0.04711 5 2 C 1S 0.02045 0.31352 -0.15232 0.15300 -0.36895 6 1PX 0.01011 -0.00935 0.02581 -0.16206 -0.04615 7 1PY 0.00878 0.11233 -0.04611 0.01498 -0.01342 8 1PZ 0.00328 -0.00477 0.01082 -0.07969 -0.02224 9 3 C 1S 0.06751 0.38694 -0.10602 -0.27093 -0.31979 10 1PX 0.02936 -0.04238 0.05035 -0.15111 -0.04396 11 1PY 0.00787 0.04434 0.00589 -0.07191 0.19086 12 1PZ -0.00165 -0.03435 0.01766 -0.06425 -0.00619 13 4 C 1S 0.04704 0.38665 -0.09381 -0.29618 0.27747 14 1PX 0.02075 -0.01401 0.05371 -0.17127 -0.05060 15 1PY -0.01161 -0.05883 0.02785 -0.02853 0.20612 16 1PZ 0.00199 -0.02344 0.01597 -0.07354 -0.03553 17 5 C 1S 0.01235 0.31331 -0.14638 0.12578 0.39192 18 1PX 0.00714 0.03505 0.00819 -0.14046 0.02508 19 1PY -0.00487 -0.10195 0.05336 -0.09073 0.00509 20 1PZ 0.00259 0.01690 0.00182 -0.06990 0.01300 21 6 C 1S 0.00692 0.28447 -0.16342 0.35599 0.19451 22 1PX 0.00476 0.10053 -0.04689 0.03779 0.05232 23 1PY -0.00079 -0.01981 0.01452 -0.06049 0.13277 24 1PZ 0.00206 0.05061 -0.02434 0.01932 0.02716 25 7 H 1S 0.03374 0.05443 -0.01882 -0.10070 -0.13832 26 8 H 1S 0.00148 0.08376 -0.05255 0.14489 -0.06085 27 9 H 1S 0.00778 0.09560 -0.04691 0.04018 -0.16973 28 10 C 1S 0.09251 0.17712 -0.02936 -0.29955 -0.30793 29 1PX 0.01508 -0.09346 0.01914 0.07319 0.10421 30 1PY 0.02790 0.04497 0.00930 -0.06394 0.01431 31 1PZ -0.02722 -0.03526 0.00459 0.01838 0.03989 32 11 C 1S 0.03903 0.20251 0.00421 -0.35193 0.29785 33 1PX 0.00704 -0.05691 0.03669 0.04904 -0.08986 34 1PY -0.02376 -0.08029 0.00043 0.08843 -0.01654 35 1PZ -0.00396 -0.02787 -0.00589 0.00472 -0.03659 36 12 H 1S 0.00348 0.09743 -0.04402 0.02716 0.18068 37 13 H 1S 0.00115 0.08086 -0.05038 0.13529 0.07826 38 14 H 1S 0.03051 0.07831 0.01718 -0.15474 0.09023 39 15 O 1S 0.40302 0.17227 0.59205 0.15138 0.03339 40 1PX 0.10517 -0.01917 0.04830 0.06493 -0.01664 41 1PY -0.21449 -0.04577 -0.17579 -0.05217 0.01445 42 1PZ 0.01632 0.01603 -0.00723 -0.04664 0.01549 43 16 S 1S 0.62414 -0.03484 0.04120 0.03670 -0.00783 44 1PX 0.15326 -0.15560 -0.28709 0.00748 0.03910 45 1PY 0.12465 0.09542 0.32018 0.08977 0.01915 46 1PZ 0.11725 -0.01001 -0.05764 -0.04704 -0.01500 47 1D 0 -0.05506 0.00334 -0.01127 -0.01131 -0.00328 48 1D+1 0.02963 -0.01632 -0.02714 0.00320 0.00484 49 1D-1 -0.01113 0.00664 0.01362 0.00006 0.00207 50 1D+2 0.00543 -0.02479 -0.07263 -0.01775 0.00298 51 1D-2 -0.07480 0.00618 -0.00814 -0.01073 -0.00621 52 17 O 1S 0.47651 -0.24409 -0.49699 -0.03439 0.04955 53 1PX -0.23621 0.07415 0.13657 0.01029 -0.00387 54 1PY 0.11714 -0.02572 -0.02518 0.01212 0.00987 55 1PZ -0.06824 0.03241 0.05100 -0.00947 -0.00913 56 18 H 1S 0.00919 0.06775 0.00091 -0.12344 0.14050 57 19 H 1S 0.05522 0.06383 -0.00559 -0.13607 -0.09488 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 0.14544 -0.19172 2 1PX 0.08560 -0.18384 -0.14763 -0.00135 0.05208 3 1PY -0.16064 0.08738 0.17027 -0.11662 0.12762 4 1PZ 0.04256 -0.09419 -0.07209 -0.00368 0.02520 5 2 C 1S 0.26836 -0.20909 -0.29715 -0.04870 0.12727 6 1PX -0.17804 -0.11898 -0.02564 -0.16426 0.19335 7 1PY -0.03353 -0.05230 0.20079 -0.04619 0.03844 8 1PZ -0.08745 -0.06514 -0.00815 -0.09062 0.09386 9 3 C 1S -0.15304 -0.16660 0.20029 -0.16262 0.13012 10 1PX -0.14891 0.23831 -0.02317 0.05170 -0.10682 11 1PY 0.04237 -0.03088 0.31805 0.09742 -0.10793 12 1PZ -0.06096 0.10573 0.00146 0.00066 -0.07645 13 4 C 1S 0.10521 -0.20154 0.22711 0.13992 -0.15580 14 1PX 0.14440 0.18319 0.10342 -0.08944 0.12488 15 1PY 0.13548 0.11255 -0.28260 0.08291 -0.05999 16 1PZ 0.06294 0.08343 0.06122 -0.03760 0.06835 17 5 C 1S -0.29640 -0.17198 -0.28256 0.08110 -0.10915 18 1PX 0.14322 -0.15734 0.06829 0.15539 -0.19425 19 1PY 0.05006 -0.02314 -0.18795 0.05889 -0.06539 20 1PZ 0.07048 -0.08484 0.03769 0.08281 -0.10091 21 6 C 1S -0.25341 0.30966 0.09793 -0.16781 0.18870 22 1PX -0.03506 -0.12678 -0.06211 0.05789 -0.07496 23 1PY -0.20858 -0.13701 -0.22855 -0.06907 0.10491 24 1PZ -0.01924 -0.06662 -0.03093 0.02955 -0.03905 25 7 H 1S -0.14469 0.15786 -0.17707 0.06745 -0.15042 26 8 H 1S 0.15551 0.17757 0.05645 0.11270 -0.16628 27 9 H 1S 0.11190 -0.08051 -0.25494 -0.02148 0.06551 28 10 C 1S -0.32729 0.32716 -0.16772 0.10095 -0.24093 29 1PX 0.03947 0.09167 -0.07836 0.16435 -0.11440 30 1PY 0.00042 0.01059 0.15466 0.00909 0.03070 31 1PZ 0.01144 0.05289 -0.03183 0.01547 -0.11703 32 11 C 1S 0.37822 0.26301 -0.15397 -0.11649 0.20958 33 1PX -0.01656 0.09876 -0.03089 -0.14314 0.11425 34 1PY 0.00056 0.04047 -0.18318 -0.06420 0.09308 35 1PZ -0.00078 0.05378 0.00328 -0.01977 0.09785 36 12 H 1S -0.12272 -0.06708 -0.24895 0.04954 -0.06184 37 13 H 1S -0.12191 0.19837 0.04968 -0.12430 0.15276 38 14 H 1S 0.16103 0.18875 -0.07484 -0.11671 0.17102 39 15 O 1S 0.05050 -0.04619 -0.03664 -0.41140 -0.30353 40 1PX -0.03123 -0.04679 0.00920 0.08619 0.05596 41 1PY 0.03598 0.02006 -0.03585 -0.24656 -0.16216 42 1PZ 0.03220 0.06666 -0.02038 -0.03959 0.01660 43 16 S 1S -0.03710 0.01420 0.00790 0.41385 0.31706 44 1PX 0.04398 -0.04526 0.00499 -0.07479 -0.00704 45 1PY 0.01866 -0.04691 0.01636 -0.03752 -0.00533 46 1PZ -0.01791 0.06679 -0.02190 0.00021 -0.04349 47 1D 0 -0.00343 0.01119 -0.00360 0.00862 -0.00013 48 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 49 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00607 50 1D+2 0.00529 0.00478 0.00184 -0.00833 0.00242 51 1D-2 -0.00602 0.00887 -0.00420 0.00765 0.00220 52 17 O 1S 0.06762 -0.04545 0.00987 -0.41208 -0.29649 53 1PX 0.00663 -0.01564 0.00522 -0.19165 -0.15652 54 1PY 0.00847 -0.01254 0.00731 0.05163 0.06856 55 1PZ -0.00957 0.02529 -0.01154 -0.04629 -0.07747 56 18 H 1S 0.17366 0.12867 -0.17567 -0.08344 0.13065 57 19 H 1S -0.12881 0.21034 -0.07593 0.10793 -0.17716 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 -0.00429 -0.02844 2 1PX 0.27513 0.12697 0.10994 0.00962 -0.16930 3 1PY 0.18983 -0.27659 0.12775 -0.00350 -0.10032 4 1PZ 0.14155 0.06505 0.05642 0.09737 -0.02903 5 2 C 1S -0.00749 0.07972 0.17719 0.00427 0.00148 6 1PX -0.12530 -0.20471 0.06600 -0.09707 0.06587 7 1PY 0.25006 -0.18306 -0.20864 -0.02380 -0.07547 8 1PZ -0.05742 -0.09875 0.03374 0.08257 0.11050 9 3 C 1S -0.10299 -0.02735 -0.21072 -0.00369 0.03517 10 1PX -0.15027 0.07586 -0.14926 -0.06066 -0.17268 11 1PY 0.07303 0.27015 0.03597 0.01868 0.08686 12 1PZ -0.06408 0.05648 -0.06076 0.23571 0.05442 13 4 C 1S -0.09591 -0.01550 0.21244 0.01719 0.06752 14 1PX -0.11846 0.18836 0.11580 -0.07683 -0.14053 15 1PY -0.14143 -0.20245 0.13189 0.00393 -0.14865 16 1PZ -0.05572 0.10833 0.04901 0.23942 0.02307 17 5 C 1S -0.00206 0.07564 -0.17456 -0.00561 0.01407 18 1PX -0.00479 -0.25131 0.03364 -0.08456 0.05756 19 1PY -0.27969 0.06209 -0.22372 -0.04685 0.00846 20 1PZ -0.00068 -0.12406 0.01632 0.08626 0.08622 21 6 C 1S -0.04182 -0.02305 0.19246 0.01160 -0.01730 22 1PX 0.32491 0.00219 -0.13983 0.00296 -0.14058 23 1PY -0.04224 0.31659 0.03660 0.02920 0.02767 24 1PZ 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0.10503 5 2 C 1S 0.02210 0.06661 0.00116 0.05272 0.06197 6 1PX 0.19060 -0.11520 -0.05726 -0.08158 0.08325 7 1PY -0.00723 0.43538 -0.00571 -0.11336 -0.10030 8 1PZ 0.12502 -0.02589 -0.03856 -0.04612 0.21006 9 3 C 1S 0.02190 0.05036 -0.03271 0.02935 -0.03622 10 1PX -0.19935 -0.19940 0.21617 0.09604 -0.00946 11 1PY -0.03168 -0.01133 -0.16554 0.11220 -0.15907 12 1PZ -0.06480 -0.05141 0.09522 0.05432 0.16810 13 4 C 1S 0.02499 -0.03891 -0.03186 -0.00672 -0.05852 14 1PX -0.20657 0.13904 0.14167 -0.08172 -0.13451 15 1PY -0.06141 0.03763 0.26104 -0.05173 0.17103 16 1PZ -0.04434 0.09127 0.04457 -0.11530 0.11259 17 5 C 1S 0.02198 -0.06571 -0.00334 -0.07176 0.04172 18 1PX 0.15975 -0.05992 -0.04456 0.07656 0.06100 19 1PY 0.09081 0.44761 -0.00643 -0.10642 0.13175 20 1PZ 0.11872 -0.02142 -0.03981 -0.00667 0.19118 21 6 C 1S -0.02295 -0.03169 0.03745 0.05233 0.02148 22 1PX -0.17129 -0.28851 0.16332 -0.09454 -0.01680 23 1PY -0.10721 -0.03477 -0.10615 0.05670 -0.30627 24 1PZ -0.05840 -0.13632 0.06934 -0.07942 0.14961 25 7 H 1S -0.00245 0.02403 -0.09942 -0.26712 -0.26887 26 8 H 1S 0.10222 -0.16877 -0.14371 -0.08182 -0.11740 27 9 H 1S 0.05565 -0.28771 -0.01040 0.08340 0.13061 28 10 C 1S -0.04929 0.01753 0.00550 0.03640 -0.03572 29 1PX 0.14349 0.15044 -0.23131 0.02169 -0.04182 30 1PY 0.00292 0.00559 0.08233 0.42875 0.35498 31 1PZ 0.06603 0.12160 -0.08432 0.12023 0.14595 32 11 C 1S -0.02894 -0.02076 -0.01274 -0.02969 -0.03303 33 1PX 0.12078 -0.11887 -0.15999 -0.17502 0.02613 34 1PY 0.07121 -0.04019 -0.19341 0.42920 -0.11926 35 1PZ 0.10505 -0.05707 -0.09968 -0.26521 0.13861 36 12 H 1S 0.04876 0.29747 -0.00162 -0.11612 0.09897 37 13 H 1S 0.09388 0.19806 -0.12686 0.12678 -0.08605 38 14 H 1S 0.10998 -0.09514 -0.11396 -0.27056 0.09142 39 15 O 1S -0.16482 0.02518 0.01465 -0.00364 0.05777 40 1PX 0.19826 0.01101 0.20882 0.02428 -0.17642 41 1PY -0.20241 0.03700 0.17311 0.03507 -0.02627 42 1PZ 0.33154 -0.03090 0.28039 -0.05406 -0.05888 43 16 S 1S -0.08458 -0.01277 -0.09966 -0.00943 0.04066 44 1PX -0.06183 0.02732 0.21437 0.00949 -0.10212 45 1PY 0.22087 -0.00738 0.14103 0.03317 -0.15827 46 1PZ 0.34470 0.01214 0.26334 0.04909 -0.04010 47 1D 0 0.02517 0.00338 0.01994 0.01325 -0.00745 48 1D+1 0.00740 0.00589 0.02288 0.00840 -0.00148 49 1D-1 0.03560 -0.00643 0.02979 -0.00830 -0.01524 50 1D+2 -0.04124 0.00035 0.02531 0.00634 -0.00608 51 1D-2 0.03919 0.00124 0.06337 0.01590 -0.05732 52 17 O 1S 0.08928 -0.02430 -0.14031 -0.00546 0.01103 53 1PX 0.13433 -0.03741 -0.13283 -0.00438 -0.10327 54 1PY 0.13564 0.01140 0.36533 0.06510 -0.26198 55 1PZ 0.40545 0.00881 0.15485 0.07317 -0.04554 56 18 H 1S 0.00434 -0.01016 -0.11667 0.35514 -0.13458 57 19 H 1S 0.08132 0.12163 -0.09437 0.22138 0.17236 21 22 23 24 25 O O O O O Eigenvalues -- -0.48167 -0.45781 -0.44366 -0.43622 -0.42761 1 1 C 1S 0.00769 0.02965 0.00487 0.01692 -0.00621 2 1PX -0.10789 -0.27341 0.09000 -0.02550 0.01673 3 1PY -0.15883 -0.04009 0.02210 0.30212 -0.04342 4 1PZ 0.29499 -0.12315 -0.25722 0.06177 0.02574 5 2 C 1S -0.04252 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821419 Mulliken charges: 1 1 C -0.055106 2 C -0.259788 3 C 0.204483 4 C -0.142517 5 C -0.069792 6 C -0.221131 7 H 0.176698 8 H 0.141275 9 H 0.160588 10 C -0.543414 11 C -0.089194 12 H 0.143325 13 H 0.154487 14 H 0.147606 15 O -0.638818 16 S 1.198143 17 O -0.633177 18 H 0.147750 19 H 0.178581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086169 2 C -0.099200 3 C 0.204483 4 C -0.142517 5 C 0.073534 6 C -0.066644 10 C -0.188135 11 C 0.206162 15 O -0.638818 16 S 1.198143 17 O -0.633177 APT charges: 1 1 C 0.118560 2 C -0.407778 3 C 0.488805 4 C -0.430039 5 C 0.039141 6 C -0.438938 7 H 0.227737 8 H 0.172901 9 H 0.183924 10 C -0.885520 11 C 0.039279 12 H 0.161261 13 H 0.201002 14 H 0.129437 15 O -0.536336 16 S 1.399870 17 O -0.835885 18 H 0.185736 19 H 0.186825 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291462 2 C -0.223855 3 C 0.488805 4 C -0.430039 5 C 0.200402 6 C -0.237936 10 C -0.470958 11 C 0.354453 15 O -0.536336 16 S 1.399870 17 O -0.835885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8211 Y= 0.5587 Z= -0.3795 Tot= 2.9008 N-N= 3.373161914304D+02 E-N=-6.031490096407D+02 KE=-3.430475097926D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168735 -0.903640 2 O -1.101681 -1.079835 3 O -1.080566 -0.893084 4 O -1.018456 -1.014050 5 O -0.992440 -1.003334 6 O -0.905689 -0.908853 7 O -0.848912 -0.859793 8 O -0.775899 -0.777239 9 O -0.747673 -0.660473 10 O -0.716776 -0.679348 11 O -0.636864 -0.621374 12 O -0.613541 -0.579001 13 O -0.593763 -0.609631 14 O -0.561404 -0.453690 15 O -0.544893 -0.420879 16 O -0.540174 -0.425630 17 O -0.531524 -0.525532 18 O -0.518627 -0.427122 19 O -0.513115 -0.530797 20 O -0.496811 -0.469513 21 O -0.481666 -0.445756 22 O -0.457808 -0.442644 23 O -0.443664 -0.332510 24 O -0.436216 -0.436619 25 O -0.427611 -0.277559 26 O -0.401422 -0.384034 27 O -0.380397 -0.366188 28 O -0.343873 -0.288719 29 O -0.312839 -0.335529 30 V -0.038830 -0.289049 31 V -0.013110 -0.178003 32 V 0.022818 -0.163638 33 V 0.030636 -0.238923 34 V 0.040736 -0.195639 35 V 0.088663 -0.205930 36 V 0.100927 -0.068811 37 V 0.138636 -0.214494 38 V 0.140109 -0.210254 39 V 0.156057 -0.225798 40 V 0.165484 -0.197084 41 V 0.179581 -0.216202 42 V 0.185502 -0.207829 43 V 0.189860 -0.214366 44 V 0.203145 -0.217397 45 V 0.205688 -0.238993 46 V 0.209840 -0.244566 47 V 0.210875 -0.255899 48 V 0.212356 -0.238426 49 V 0.219691 -0.221977 50 V 0.221224 -0.212583 51 V 0.222682 -0.224493 52 V 0.234447 -0.256048 53 V 0.279236 -0.063809 54 V 0.288637 -0.119640 55 V 0.294531 -0.095716 56 V 0.299877 -0.102752 57 V 0.331082 -0.035817 Total kinetic energy from orbitals=-3.430475097926D+01 Exact polarizability: 159.956 -11.126 117.262 17.457 0.060 47.186 Approx polarizability: 127.249 -14.940 106.606 18.812 -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 --- -351.5167 -2.1463 -1.4084 -0.5410 0.0374 0.3679 Low frequencies --- 0.8285 66.0940 95.9938 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2751065 37.4101846 41.2814323 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 -- -351.5167 66.0940 95.9938 Red. masses -- 7.2494 7.5113 5.8497 Frc consts -- 0.5278 0.0193 0.0318 IR Inten -- 33.3279 3.0367 0.9163 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 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 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 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 16 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 17 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 18 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 19 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.7741 158.3337 218.2791 Red. masses -- 4.9987 13.1325 5.5495 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9416 6.9587 38.8181 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 -0.07 -0.15 -0.02 -0.16 0.04 0.20 0.18 0.13 -0.37 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 0.06 -0.16 0.12 -0.11 0.06 0.00 -0.12 0.06 0.13 15 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 -0.04 -0.13 0.09 16 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 0.01 -0.13 -0.06 17 8 0.03 0.25 0.04 0.47 0.23 -0.49 0.04 0.00 0.08 18 1 0.11 -0.08 0.17 -0.04 0.01 -0.14 -0.22 0.13 0.33 19 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 0.15 0.08 -0.22 7 8 9 A A A Frequencies -- 239.2744 291.7614 304.0028 Red. masses -- 3.7027 10.5562 10.8731 Frc consts -- 0.1249 0.5294 0.5921 IR Inten -- 8.2785 42.1611 109.5376 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 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 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 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 15 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.46 0.19 -0.20 16 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.21 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 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 19 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 10 11 12 A A A Frequencies -- 348.0293 419.6473 436.5406 Red. masses -- 2.7379 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.6243 4.4551 8.3254 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 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 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 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 15 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 16 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 17 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 19 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 13 14 15 A A A Frequencies -- 448.2523 489.3914 558.2140 Red. masses -- 2.8238 4.8021 6.7800 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6012 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 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 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 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 16 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 19 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 16 17 18 A A A Frequencies -- 707.5381 712.6802 747.5110 Red. masses -- 1.4185 1.7320 1.1258 Frc consts -- 0.4184 0.5183 0.3706 IR Inten -- 21.3837 0.6865 7.5403 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 -0.14 -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 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 8 1 -0.09 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 -0.41 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7978 822.3773 855.4542 Red. masses -- 1.2854 5.2311 2.8850 Frc consts -- 0.5016 2.0844 1.2439 IR Inten -- 51.7253 5.3810 28.5630 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 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 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 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 18 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 19 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.3821 897.8474 945.4660 Red. masses -- 4.4470 1.6018 1.5384 Frc consts -- 2.0912 0.7608 0.8102 IR Inten -- 84.2787 16.4528 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 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 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 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 16 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 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 0.17 0.30 0.03 0.06 0.10 0.23 0.12 0.20 19 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 25 26 27 A A A Frequencies -- 955.6309 962.5785 985.6931 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0083 1.4706 3.7764 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 0.30 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 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 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 19 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.5631 1058.0249 1106.3653 Red. masses -- 1.3832 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5062 19.8379 4.0107 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 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 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 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 16 0.03 0.02 0.00 0.01 0.00 0.01 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 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 19 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9196 1178.5549 1194.4464 Red. masses -- 1.3699 11.5581 1.0587 Frc consts -- 1.0991 9.4588 0.8900 IR Inten -- 11.9729 266.7476 1.8165 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 0.18 0.01 0.07 -0.03 -0.01 -0.25 0.02 0.01 0.00 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 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 15 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 16 16 0.01 -0.01 0.00 0.29 -0.24 0.07 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 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.01 0.01 19 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1271.4419 1301.9166 1322.5889 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0053 27.1164 23.0278 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 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 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 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 19 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6722 1382.1761 1448.0907 Red. masses -- 1.9048 1.9546 6.5212 Frc consts -- 2.0747 2.2000 8.0570 IR Inten -- 7.2018 14.5213 16.7556 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 -0.11 -0.08 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 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 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 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 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 19 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1572.7573 1651.1223 1658.8236 Red. masses -- 8.3364 9.6259 9.8551 Frc consts -- 12.1493 15.4614 15.9777 IR Inten -- 140.3313 98.4168 18.0602 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 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 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 -0.22 0.06 0.05 0.19 -0.06 0.08 0.06 -0.02 0.03 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 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 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 19 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 43 44 45 A A A Frequencies -- 1734.2792 2707.7500 2709.9266 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0372 4.7355 4.7331 IR Inten -- 48.6783 34.8020 63.6210 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 0.00 0.02 0.00 0.02 -0.07 0.00 0.16 -0.52 0.03 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 0.01 -0.01 0.59 -0.08 0.49 -0.08 0.01 -0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 0.09 -0.02 19 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 -0.49 -0.40 -0.53 46 47 48 A A A Frequencies -- 2743.8966 2746.8360 2756.4943 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5780 50.2061 71.9060 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 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 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 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2326 2765.5653 2776.0141 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7896 IR Inten -- 225.1266 209.3902 112.0104 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 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 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 -0.19 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.69 0.19 0.02 -0.22 0.06 0.02 -0.17 0.05 19 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.339912612.205223048.76814 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): 2.01121 0.69089 0.59196 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.09 138.11 155.06 227.81 314.05 (Kelvin) 344.26 419.78 437.39 500.74 603.78 628.08 644.93 704.12 803.14 1017.99 1025.39 1075.50 1170.87 1183.22 1230.81 1285.38 1291.80 1360.31 1374.94 1384.93 1418.19 1497.14 1522.26 1591.81 1678.93 1695.68 1718.54 1829.32 1873.17 1902.91 1956.26 1988.64 2083.48 2262.84 2375.59 2386.67 2495.24 3895.84 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= 0.095805 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 38.223 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 0.597 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 0.857110D-44 -44.066963 -101.467933 Total V=0 0.400195D+17 16.602272 38.228143 Vib (Bot) 0.104624D-57 -57.980368 -133.504732 Vib (Bot) 1 0.312206D+01 0.494441 1.138492 Vib (Bot) 2 0.213955D+01 0.330323 0.760596 Vib (Bot) 3 0.190127D+01 0.279044 0.642522 Vib (Bot) 4 0.127748D+01 0.106355 0.244892 Vib (Bot) 5 0.906848D+00 -0.042465 -0.097780 Vib (Bot) 6 0.819752D+00 -0.086318 -0.198754 Vib (Bot) 7 0.654813D+00 -0.183883 -0.423405 Vib (Bot) 8 0.624159D+00 -0.204705 -0.471350 Vib (Bot) 9 0.530803D+00 -0.275066 -0.633364 Vib (Bot) 10 0.418534D+00 -0.378269 -0.870997 Vib (Bot) 11 0.397091D+00 -0.401110 -0.923591 Vib (Bot) 12 0.383111D+00 -0.416676 -0.959431 Vib (Bot) 13 0.338980D+00 -0.469826 -1.081813 Vib (Bot) 14 0.278912D+00 -0.554533 -1.276858 Vib (V=0) 0.488503D+03 2.688867 6.191345 Vib (V=0) 1 0.366184D+01 0.563700 1.297966 Vib (V=0) 2 0.269720D+01 0.430913 0.992213 Vib (V=0) 3 0.246592D+01 0.391978 0.902564 Vib (V=0) 4 0.187185D+01 0.272270 0.626926 Vib (V=0) 5 0.153555D+01 0.186265 0.428892 Vib (V=0) 6 0.146020D+01 0.164414 0.378577 Vib (V=0) 7 0.132388D+01 0.121849 0.280568 Vib (V=0) 8 0.129973D+01 0.113855 0.262160 Vib (V=0) 9 0.122921D+01 0.089627 0.206374 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 0.122129 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956953D+06 5.980891 13.771510 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000230 0.000001126 -0.000002219 2 6 0.000001943 0.000000517 0.000000655 3 6 -0.000007177 0.000002028 -0.000005194 4 6 -0.000008460 -0.000008156 0.000008796 5 6 0.000001529 0.000000604 -0.000000217 6 6 -0.000000396 -0.000001383 -0.000000447 7 1 -0.000001400 -0.000002919 -0.000000135 8 1 -0.000000228 0.000000083 0.000000289 9 1 -0.000001042 -0.000000074 0.000002242 10 6 0.000004618 -0.000002327 0.000001229 11 6 -0.000002245 0.000008457 0.000012558 12 1 -0.000000380 0.000000031 0.000001290 13 1 -0.000000019 -0.000000136 -0.000000123 14 1 -0.000001836 -0.000002488 0.000002149 15 8 -0.000003406 0.000007127 -0.000005400 16 16 0.000012740 -0.000000547 -0.000014011 17 8 0.000001516 -0.000000883 0.000003478 18 1 0.000007739 -0.000000724 -0.000011380 19 1 -0.000003265 -0.000000334 0.000006441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014011 RMS 0.000004807 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 0.000040105 RMS 0.000008482 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 --- -0.04907 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 0.07159 0.08029 0.08476 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14280 0.14804 0.14990 0.16466 Eigenvalues --- 0.20327 0.24760 0.26095 0.26240 0.26410 Eigenvalues --- 0.26901 0.27406 0.27554 0.27991 0.28044 Eigenvalues --- 0.31129 0.40350 0.41658 0.43525 0.45664 Eigenvalues --- 0.49733 0.64046 0.64530 0.67275 0.71106 Eigenvalues --- 0.96966 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 R18 1 -0.74610 0.32288 0.27502 -0.21040 0.16768 D28 A29 R7 R6 R9 1 -0.16647 -0.15382 0.12879 -0.11360 0.11277 Angle between quadratic step and forces= 75.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018083 RMS(Int)= 0.00000003 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 0.00000 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 0.00000 0.00000 2.75785 R7 2.59240 0.00000 0.00000 0.00000 0.00000 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 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92607 0.00002 0.00000 -0.00004 -0.00004 3.92602 R17 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74752 0.00001 0.00000 0.00001 0.00001 2.74753 R19 2.69827 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 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 -0.00001 -0.00001 2.05097 A8 2.10303 -0.00001 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 2.11017 0.00002 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 2.12640 0.00000 0.00000 -0.00002 -0.00002 2.12638 A20 2.14666 0.00000 0.00000 -0.00001 -0.00001 2.14664 A21 1.94795 0.00000 0.00000 0.00002 0.00002 1.94797 A22 2.16443 0.00000 0.00000 -0.00006 -0.00006 2.16438 A23 1.67300 0.00003 0.00000 0.00005 0.00005 1.67305 A24 2.13119 0.00000 0.00000 0.00002 0.00002 2.13122 A25 1.43271 0.00000 0.00000 0.00018 0.00018 1.43289 A26 1.97818 0.00000 0.00000 0.00005 0.00005 1.97823 A27 1.72940 -0.00003 0.00000 -0.00038 -0.00038 1.72903 A28 2.12825 0.00004 0.00000 -0.00001 -0.00001 2.12823 A29 2.24701 0.00000 0.00000 -0.00004 -0.00004 2.24697 D1 0.02019 0.00000 0.00000 -0.00007 -0.00007 0.02013 D2 3.14144 0.00000 0.00000 -0.00011 -0.00011 3.14134 D3 -3.12232 0.00000 0.00000 -0.00002 -0.00002 -3.12234 D4 -0.00107 0.00000 0.00000 -0.00006 -0.00006 -0.00113 D5 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D6 3.13478 0.00000 0.00000 0.00003 0.00003 3.13481 D7 3.13763 0.00000 0.00000 -0.00005 -0.00005 3.13759 D8 -0.00593 0.00000 0.00000 -0.00002 -0.00002 -0.00595 D9 -0.01012 0.00000 0.00000 0.00008 0.00008 -0.01004 D10 -3.02991 0.00000 0.00000 0.00008 0.00008 -3.02983 D11 -3.13222 0.00000 0.00000 0.00012 0.00012 -3.13211 D12 0.13117 0.00000 0.00000 0.00012 0.00012 0.13130 D13 -0.01404 0.00000 0.00000 -0.00003 -0.00003 -0.01407 D14 -3.02263 0.00000 0.00000 0.00014 0.00014 -3.02249 D15 3.00430 0.00001 0.00000 -0.00003 -0.00003 3.00427 D16 -0.00428 0.00001 0.00000 0.00013 0.00013 -0.00415 D17 -0.03365 0.00000 0.00000 0.00007 0.00007 -0.03359 D18 -2.77234 0.00001 0.00000 0.00009 0.00009 -2.77225 D19 -3.04837 0.00000 0.00000 0.00007 0.00007 -3.04830 D20 0.49613 0.00000 0.00000 0.00009 0.00009 0.49622 D21 0.02957 0.00000 0.00000 -0.00004 -0.00004 0.02953 D22 -3.12316 0.00000 0.00000 -0.00006 -0.00006 -3.12322 D23 3.03872 0.00000 0.00000 -0.00020 -0.00020 3.03852 D24 -0.11401 0.00000 0.00000 -0.00022 -0.00022 -0.11423 D25 -0.39403 0.00000 0.00000 -0.00025 -0.00025 -0.39428 D26 1.07889 0.00002 0.00000 0.00000 0.00000 1.07889 D27 2.90423 0.00000 0.00000 -0.00042 -0.00042 2.90380 D28 2.88367 0.00000 0.00000 -0.00008 -0.00008 2.88359 D29 -1.92659 0.00002 0.00000 0.00016 0.00016 -1.92643 D30 -0.10126 0.00000 0.00000 -0.00026 -0.00026 -0.10151 D31 -0.02048 0.00000 0.00000 0.00005 0.00005 -0.02043 D32 3.12316 0.00000 0.00000 0.00002 0.00002 3.12319 D33 3.13273 0.00000 0.00000 0.00007 0.00007 3.13280 D34 -0.00681 0.00000 0.00000 0.00004 0.00004 -0.00677 D35 -0.98812 0.00000 0.00000 -0.00034 -0.00034 -0.98845 D36 1.16920 0.00000 0.00000 -0.00039 -0.00039 1.16881 D37 3.13290 0.00000 0.00000 -0.00029 -0.00029 3.13261 D38 -1.82097 0.00001 0.00000 0.00055 0.00055 -1.82041 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000775 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-1.209597D-08 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) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,15) 2.0776 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8245 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6092 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3787 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5125 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4949 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6109 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.158 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9036 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4932 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6884 -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) 120.1833 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9391 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8336 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9944 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6095 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0129 -DE/DX = 0.0 ! ! A23 A(4,11,15) 95.8559 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1083 -DE/DX = 0.0 ! ! A25 A(14,11,15) 82.0883 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3411 -DE/DX = 0.0 ! ! A27 A(15,11,18) 99.0874 -DE/DX = 0.0 ! ! A28 A(11,15,16) 121.9395 -DE/DX = 0.0 ! ! A29 A(15,16,17) 128.744 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1569 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9914 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8957 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0613 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2774 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6097 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7732 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3397 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.58 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.6011 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4632 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5157 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8047 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1837 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1337 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2453 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9282 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8434 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6587 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4261 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6942 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.944 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.1058 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5324 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5765 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 61.8159 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.3999 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2221 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -110.3855 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8016 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1734 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9441 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4921 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3904 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -56.6148 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 66.9902 -DE/DX = 0.0 ! ! D37 D(18,11,15,16) 179.5017 -DE/DX = 0.0 ! ! D38 D(11,15,16,17) -104.3338 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H8O2S1|HJT14|09-Dec-201 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||op timisation of sem optimised 42 cycloaddition exo TS using sem pm6||0,1 |C,-2.7360940164,-1.0975648716,-0.4746279026|C,-1.590596365,-1.5430619 298,0.0940307205|C,-0.5952036325,-0.6205711452,0.6353648609|C,-0.87281 28981,0.8083265073,0.5304335986|C,-2.1106224302,1.2231097652,-0.120436 2573|C,-3.0049601493,0.3206583582,-0.5889660828|H,0.8541716143,-2.1424 293435,1.0869102208|H,-3.485996304,-1.7874367661,-0.8621536666|H,-1.37 92042381,-2.6077436694,0.1848175905|C,0.6131331288,-1.0870127197,1.087 3566276|C,0.0700995858,1.7366497242,0.8874512812|H,-2.2906421612,2.295 512883,-0.2043295448|H,-3.936639871,0.6263956839,-1.0596291454|H,0.890 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MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 15:28:19 2016.