Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6264. 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 07-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wedne sday Fresh Start\DA_exo_PM6_transitionstate_second.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.01173 0.18856 -0.6356 C -2.18286 1.15932 -0.19372 C -0.92642 0.85044 0.49344 C -0.57715 -0.56657 0.67962 C -1.5152 -1.5657 0.15948 C -2.66667 -1.21037 -0.45161 H 0.81086 1.70988 1.45471 H -3.95017 0.41627 -1.13673 H -2.42169 2.21521 -0.32714 C -0.06517 1.84363 0.83224 C 0.61983 -0.95098 1.20224 H -1.24821 -2.61198 0.30474 H -3.37056 -1.95486 -0.82376 H 0.90935 -1.9909 1.28592 O 1.52653 1.19264 -0.5757 O 3.24789 -0.71747 -0.18784 S 2.00118 -0.16524 -0.59622 H -0.22729 2.87685 0.55171 H 1.23576 -0.30804 1.82194 Add virtual bond connecting atoms O15 and H7 Dist= 4.18D+00. Add virtual bond connecting atoms O15 and C10 Dist= 4.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3508 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4526 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.088 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.465 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0907 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4712 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3576 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4659 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3615 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3511 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0829 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.2141 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.2225 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0848 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4386 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4234 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.3263 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.9749 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6988 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.8822 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4203 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.6966 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.7764 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4579 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.4962 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.3647 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.953 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4221 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.776 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.7701 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4453 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8646 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.4599 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6755 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 124.4919 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 94.701 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 122.5773 calculate D2E/DX2 analytically ! ! A22 A(7,10,18) 112.8221 calculate D2E/DX2 analytically ! ! A23 A(15,10,18) 102.8611 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.4083 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 123.4438 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 111.9184 calculate D2E/DX2 analytically ! ! A27 A(7,15,17) 109.8913 calculate D2E/DX2 analytically ! ! A28 A(10,15,17) 121.4534 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.6246 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7025 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.6705 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.3413 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.2857 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1231 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.8376 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8349 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2044 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.6874 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.812 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.6689 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.5442 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1027 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.2622 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.9575 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2021 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 171.3324 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -113.1169 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -4.6001 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -14.7649 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 60.7857 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 169.3025 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.9087 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8562 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -175.1622 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 5.8902 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -176.1274 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 22.2193 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -2.1431 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -163.7964 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.9422 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.0168 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.8408 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.1182 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,17) -51.6463 calculate D2E/DX2 analytically ! ! D36 D(18,10,15,17) -176.6012 calculate D2E/DX2 analytically ! ! D37 D(7,15,17,16) -81.0619 calculate D2E/DX2 analytically ! ! D38 D(10,15,17,16) -109.8086 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011729 0.188560 -0.635601 2 6 0 -2.182858 1.159323 -0.193717 3 6 0 -0.926417 0.850442 0.493435 4 6 0 -0.577153 -0.566570 0.679619 5 6 0 -1.515202 -1.565698 0.159475 6 6 0 -2.666674 -1.210370 -0.451607 7 1 0 0.810857 1.709882 1.454711 8 1 0 -3.950172 0.416272 -1.136729 9 1 0 -2.421691 2.215205 -0.327139 10 6 0 -0.065169 1.843628 0.832241 11 6 0 0.619827 -0.950984 1.202238 12 1 0 -1.248210 -2.611978 0.304743 13 1 0 -3.370562 -1.954857 -0.823756 14 1 0 0.909346 -1.990897 1.285917 15 8 0 1.526526 1.192643 -0.575697 16 8 0 3.247892 -0.717472 -0.187841 17 16 0 2.001179 -0.165236 -0.596224 18 1 0 -0.227291 2.876846 0.551705 19 1 0 1.235761 -0.308039 1.821935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350803 0.000000 3 C 2.461978 1.465001 0.000000 4 C 2.868307 2.513904 1.471249 0.000000 5 C 2.439090 2.827764 2.509169 1.465859 0.000000 6 C 1.452557 2.432289 2.858067 2.461757 1.351135 7 H 4.614758 3.461612 2.163518 2.776612 4.221091 8 H 1.087960 2.136538 3.462518 3.955042 3.396679 9 H 2.133210 1.090747 2.184437 3.486281 3.918385 10 C 3.684566 2.450606 1.357555 2.468699 3.765463 11 C 4.226631 3.775861 2.477581 1.361494 2.454298 12 H 3.440532 3.917236 3.482457 2.185073 1.089536 13 H 2.181376 3.392006 3.946966 3.462746 2.135544 14 H 4.880276 4.655634 3.474372 2.146156 2.707046 15 O 4.648390 3.729149 2.697605 3.015976 4.171454 16 O 6.340681 5.745906 4.510803 3.925077 4.850482 17 S 5.025532 4.407112 3.284780 2.904590 3.859703 18 H 4.048416 2.707357 2.144408 3.463507 4.642064 19 H 4.932268 4.231189 2.789624 2.158328 3.451562 6 7 8 9 10 6 C 0.000000 7 H 4.924951 0.000000 8 H 2.182366 5.572826 0.000000 9 H 3.436579 3.725548 2.495566 0.000000 10 C 4.212244 1.082949 4.583387 2.652438 0.000000 11 C 3.688302 2.679635 5.312725 4.649148 2.901030 12 H 2.132747 4.923480 4.306825 5.007797 4.640072 13 H 1.090052 6.008826 2.460925 4.305392 5.300607 14 H 4.051683 3.705935 5.939578 5.602593 3.982346 15 O 4.834542 2.214108 5.559832 4.086053 2.222513 16 O 5.940927 3.811714 7.348326 6.384682 4.310009 17 S 4.785611 3.023122 6.004072 5.029979 3.216495 18 H 4.864418 1.804155 4.771276 2.454695 1.082831 19 H 4.605670 2.094613 6.014335 4.935811 2.702144 11 12 13 14 15 11 C 0.000000 12 H 2.655929 0.000000 13 H 4.586460 2.491926 0.000000 14 H 1.082701 2.450202 4.771754 0.000000 15 O 2.928872 4.790561 5.826642 3.739177 0.000000 16 O 2.982209 4.903746 6.763094 3.043414 2.600399 17 S 2.400000 4.166151 5.666579 2.840351 1.438594 18 H 3.974051 5.588421 5.925994 5.052320 2.680196 19 H 1.084794 3.712158 5.561466 1.796072 2.843454 16 17 18 19 16 O 0.000000 17 S 1.423388 0.000000 18 H 5.054003 3.941837 0.000000 19 H 2.873240 2.540423 3.727935 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 -3.011729 0.188560 -0.635601 2 6 0 -2.182858 1.159323 -0.193717 3 6 0 -0.926417 0.850442 0.493435 4 6 0 -0.577153 -0.566570 0.679619 5 6 0 -1.515202 -1.565698 0.159475 6 6 0 -2.666674 -1.210370 -0.451607 7 1 0 0.810857 1.709882 1.454711 8 1 0 -3.950172 0.416272 -1.136729 9 1 0 -2.421691 2.215205 -0.327139 10 6 0 -0.065169 1.843628 0.832241 11 6 0 0.619827 -0.950984 1.202238 12 1 0 -1.248210 -2.611978 0.304743 13 1 0 -3.370562 -1.954857 -0.823756 14 1 0 0.909346 -1.990897 1.285917 15 8 0 1.526526 1.192643 -0.575697 16 8 0 3.247892 -0.717472 -0.187841 17 16 0 2.001179 -0.165236 -0.596224 18 1 0 -0.227291 2.876846 0.551705 19 1 0 1.235761 -0.308039 1.821935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9471250 0.6845715 0.5874460 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.691342931692 0.356326164612 -1.201111755366 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 -4.125003850927 2.190802467384 -0.366072012862 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 -1.750674424203 1.607102110454 0.932457078803 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 -1.090660957421 -1.070662457440 1.284293849128 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.863316554745 -2.958740854200 0.301364139464 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 -5.039283324228 -2.287268375820 -0.853413485272 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 1.532297557322 3.231208532677 2.749005456919 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.464743218519 0.786639376677 -2.148106432886 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.576332930681 4.186130249278 -0.618203052964 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.123151682945 3.483951745931 1.572707630981 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.171303472175 -1.797099505025 2.271900630971 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.358774677890 -4.935923482612 0.575880875336 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.369438789070 -3.694144994149 -1.556673175899 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 1.718415208913 -3.762250244626 2.430031024044 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 2.884716027049 2.253768557585 -1.087909601101 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 O16 Shell 16 SP 6 bf 43 - 46 6.137626555444 -1.355825481938 -0.354967982105 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 S17 Shell 17 SPD 6 bf 47 - 55 3.781680357285 -0.312250820850 -1.126700009431 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 H18 Shell 18 S 6 bf 56 - 56 -0.429517978781 5.436450783341 1.042571420566 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 2.335249976098 -0.582109467532 3.442958246341 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 336.0393936638 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) = -0.486940345684E-02 A.U. after 22 cycles NFock= 21 Conv=0.39D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=8.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.63D-05 Max=7.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.62D-05 Max=2.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.02D-06 Max=8.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.72D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.94D-07 Max=4.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=9.44D-08 Max=9.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=3.22D-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 -- -1.17323 -1.10103 -1.08714 -1.01910 -0.99385 Alpha occ. eigenvalues -- -0.90677 -0.84670 -0.77452 -0.74296 -0.71738 Alpha occ. eigenvalues -- -0.63660 -0.61354 -0.59536 -0.55711 -0.54293 Alpha occ. eigenvalues -- -0.54021 -0.53228 -0.52160 -0.51096 -0.49626 Alpha occ. eigenvalues -- -0.48414 -0.45660 -0.43977 -0.43488 -0.42874 Alpha occ. eigenvalues -- -0.40349 -0.38664 -0.34494 -0.31626 Alpha virt. eigenvalues -- -0.03918 -0.01029 0.02387 0.03166 0.03852 Alpha virt. eigenvalues -- 0.08916 0.10392 0.13685 0.13894 0.15265 Alpha virt. eigenvalues -- 0.16399 0.18102 0.18773 0.19177 0.20366 Alpha virt. eigenvalues -- 0.20770 0.21072 0.21341 0.21540 0.22025 Alpha virt. eigenvalues -- 0.22066 0.22202 0.23316 0.28791 0.29712 Alpha virt. eigenvalues -- 0.30249 0.30874 0.33952 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17323 -1.10103 -1.08714 -1.01910 -0.99385 1 1 C 1S 0.00512 0.26595 -0.18946 0.36403 0.18018 2 1PX 0.00370 0.09303 -0.05811 0.04141 0.04591 3 1PY -0.00043 -0.01295 0.01179 -0.05384 0.13763 4 1PZ 0.00168 0.04933 -0.03147 0.02256 0.02442 5 2 C 1S 0.00938 0.29146 -0.18254 0.13973 0.38672 6 1PX 0.00584 0.03552 -0.00356 -0.13452 0.03178 7 1PY -0.00354 -0.09294 0.06312 -0.09917 0.00884 8 1PZ 0.00227 0.01809 -0.00365 -0.07008 0.01659 9 3 C 1S 0.03812 0.36124 -0.15692 -0.28770 0.29854 10 1PX 0.01749 -0.00882 0.04296 -0.16800 -0.04975 11 1PY -0.00938 -0.05433 0.03419 -0.03094 0.20075 12 1PZ 0.00248 -0.01799 0.01583 -0.07817 -0.03659 13 4 C 1S 0.05839 0.36576 -0.16673 -0.28729 -0.30472 14 1PX 0.02710 -0.03565 0.04713 -0.15294 -0.04747 15 1PY 0.00626 0.03660 -0.00056 -0.06958 0.19395 16 1PZ -0.00101 -0.03190 0.02051 -0.06967 -0.01364 17 5 C 1S 0.01711 0.29534 -0.18827 0.14407 -0.37199 18 1PX 0.00881 -0.01211 0.02420 -0.16505 -0.03691 19 1PY 0.00751 0.10342 -0.05834 0.00651 -0.01379 20 1PZ 0.00292 -0.00730 0.01139 -0.08625 -0.01895 21 6 C 1S 0.00620 0.27196 -0.19423 0.37427 -0.16458 22 1PX 0.00427 0.07461 -0.04533 0.01148 -0.09799 23 1PY 0.00194 0.06271 -0.04188 0.06491 0.09381 24 1PZ 0.00190 0.03924 -0.02448 0.00641 -0.05177 25 7 H 1S 0.02549 0.07530 -0.00266 -0.14901 0.09372 26 8 H 1S 0.00079 0.07588 -0.05707 0.13857 0.07199 27 9 H 1S 0.00261 0.09078 -0.05587 0.03297 0.17851 28 10 C 1S 0.03043 0.19053 -0.04415 -0.33592 0.31093 29 1PX 0.00537 -0.04911 0.03968 0.03995 -0.09301 30 1PY -0.01873 -0.08048 0.02036 0.09322 -0.03023 31 1PZ -0.00192 -0.02615 0.00369 0.00623 -0.04037 32 11 C 1S 0.08206 0.17453 -0.06610 -0.32050 -0.29897 33 1PX 0.01391 -0.08929 0.03460 0.07849 0.09871 34 1PY 0.02278 0.04086 0.00065 -0.06234 0.02160 35 1PZ -0.02601 -0.03995 0.01324 0.02856 0.04377 36 12 H 1S 0.00679 0.09093 -0.05841 0.03520 -0.17078 37 13 H 1S 0.00106 0.07865 -0.05932 0.14440 -0.06706 38 14 H 1S 0.03071 0.05274 -0.02983 -0.10859 -0.13514 39 15 O 1S 0.41943 0.25110 0.54934 0.12071 0.02715 40 1PX 0.10356 -0.00756 0.04595 0.05141 -0.01143 41 1PY -0.22517 -0.07238 -0.16716 -0.04013 0.01031 42 1PZ 0.01652 0.01097 -0.00955 -0.03662 0.00989 43 16 O 1S 0.46376 -0.31071 -0.47622 -0.01746 0.04207 44 1PX -0.22524 0.09022 0.13113 0.00774 -0.00252 45 1PY 0.12943 -0.03401 -0.03284 0.01092 0.00905 46 1PZ -0.06357 0.03631 0.04431 -0.01063 -0.00845 47 17 S 1S 0.62769 -0.02527 0.03272 0.02704 -0.00569 48 1PX 0.15300 -0.18704 -0.25823 0.01872 0.03440 49 1PY 0.13034 0.15070 0.31865 0.07189 0.01628 50 1PZ 0.10197 -0.01919 -0.06232 -0.04477 -0.01567 51 1D 0 -0.05796 0.00161 -0.01030 -0.00987 -0.00333 52 1D+1 0.02799 -0.01792 -0.02278 0.00377 0.00413 53 1D-1 -0.01382 0.00802 0.01155 -0.00074 0.00148 54 1D+2 -0.00440 -0.03467 -0.06966 -0.01442 0.00185 55 1D-2 -0.07900 0.00772 -0.00164 -0.00840 -0.00580 56 18 H 1S 0.00702 0.06287 -0.01553 -0.11529 0.14306 57 19 H 1S 0.05037 0.06367 -0.01918 -0.14332 -0.08924 6 7 8 9 10 O O O O O Eigenvalues -- -0.90677 -0.84670 -0.77452 -0.74296 -0.71738 1 1 C 1S -0.27247 0.29688 0.10044 0.16383 0.18875 2 1PX -0.02294 -0.12310 -0.05050 -0.06371 -0.08179 3 1PY -0.20636 -0.15569 -0.22764 0.07221 0.09484 4 1PZ -0.01278 -0.06714 -0.02574 -0.03391 -0.04527 5 2 C 1S -0.29258 -0.18630 -0.28075 -0.07682 -0.11279 6 1PX 0.15054 -0.14472 0.07204 -0.15524 -0.18634 7 1PY 0.06125 -0.03042 -0.18768 -0.05717 -0.07435 8 1PZ 0.07817 -0.08129 0.04165 -0.08506 -0.10215 9 3 C 1S 0.12658 -0.18638 0.22148 -0.14393 -0.15346 10 1PX 0.13338 0.18379 0.10922 0.09615 0.13055 11 1PY 0.13986 0.12834 -0.28393 -0.05462 -0.04691 12 1PZ 0.06078 0.08732 0.06818 0.04675 0.06862 13 4 C 1S -0.14504 -0.17373 0.21488 0.14780 0.13193 14 1PX -0.15530 0.23196 -0.03926 -0.04902 -0.09569 15 1PY 0.04163 -0.00966 0.31017 -0.11037 -0.11484 16 1PZ -0.07190 0.11277 -0.01229 0.00063 -0.07583 17 5 C 1S 0.27396 -0.20956 -0.28928 0.06546 0.12356 18 1PX -0.17017 -0.12619 -0.02292 0.15874 0.19053 19 1PY -0.03995 -0.05856 0.20589 0.04120 0.04649 20 1PZ -0.08886 -0.07118 -0.00917 0.09246 0.09673 21 6 C 1S 0.29679 0.27804 0.09623 -0.14535 -0.18768 22 1PX 0.09743 -0.18643 -0.14866 0.00330 0.04168 23 1PY -0.16017 0.07133 0.16811 0.10687 0.12921 24 1PZ 0.05199 -0.10081 -0.07792 0.00451 0.02028 25 7 H 1S 0.15144 0.19221 -0.07347 0.13233 0.16318 26 8 H 1S -0.13167 0.19363 0.05079 0.12575 0.15426 27 9 H 1S -0.12065 -0.07446 -0.24953 -0.04120 -0.06308 28 10 C 1S 0.36810 0.27470 -0.15747 0.13919 0.20963 29 1PX -0.02423 0.09348 -0.01594 0.13319 0.11242 30 1PY -0.00952 0.04190 -0.18212 0.07584 0.09945 31 1PZ -0.00569 0.05089 0.00675 0.03390 0.08079 32 11 C 1S -0.33411 0.31181 -0.17128 -0.10196 -0.23510 33 1PX 0.03636 0.09615 -0.09261 -0.15898 -0.11963 34 1PY 0.00221 0.01855 0.15265 -0.01633 0.01743 35 1PZ 0.01295 0.05465 -0.04203 -0.02322 -0.11861 36 12 H 1S 0.11344 -0.08272 -0.25347 0.03684 0.06522 37 13 H 1S 0.14851 0.18655 0.04879 -0.11203 -0.16122 38 14 H 1S -0.14784 0.15036 -0.18169 -0.06688 -0.14678 39 15 O 1S 0.04365 -0.04198 -0.01511 0.41218 -0.30939 40 1PX -0.02000 -0.04055 0.00376 -0.07506 0.04761 41 1PY 0.02547 0.01540 -0.01940 0.24140 -0.16751 42 1PZ 0.01821 0.05663 -0.01541 0.02446 0.01041 43 16 O 1S 0.05657 -0.04041 0.02419 0.41162 -0.30309 44 1PX 0.00658 -0.01500 0.01106 0.19694 -0.15989 45 1PY 0.00794 -0.00948 0.00451 -0.06617 0.07621 46 1PZ -0.01043 0.02362 -0.01070 0.04593 -0.07681 47 17 S 1S -0.02799 0.01456 -0.00703 -0.40958 0.32147 48 1PX 0.03903 -0.04101 0.00837 0.06681 -0.00945 49 1PY 0.01823 -0.03639 0.01412 0.03929 -0.01352 50 1PZ -0.02211 0.06192 -0.02181 -0.00282 -0.04500 51 1D 0 -0.00421 0.00989 -0.00369 -0.00994 0.00053 52 1D+1 0.00461 -0.00587 0.00115 0.00576 -0.00156 53 1D-1 0.00281 0.00278 0.00040 0.00218 0.00477 54 1D+2 0.00312 0.00469 0.00206 0.00486 0.00340 55 1D-2 -0.00623 0.00694 -0.00395 -0.00942 0.00274 56 18 H 1S 0.16588 0.13334 -0.17658 0.09495 0.13436 57 19 H 1S -0.13200 0.20673 -0.07986 -0.11099 -0.17576 11 12 13 14 15 O O O O O Eigenvalues -- -0.63660 -0.61354 -0.59536 -0.55711 -0.54293 1 1 C 1S -0.03461 -0.02197 -0.19119 0.01502 -0.02515 2 1PX 0.31995 -0.01897 0.15005 0.02356 -0.14425 3 1PY -0.01722 0.31894 -0.02863 0.06538 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0.84607 26 8 H 1S 0.84628 27 9 H 1S 0.85420 28 10 C 1S 1.13383 29 1PX 1.00265 30 1PY 1.07034 31 1PZ 0.94736 32 11 C 1S 1.12780 33 1PX 1.07852 34 1PY 1.17187 35 1PZ 1.13600 36 12 H 1S 0.84031 37 13 H 1S 0.85752 38 14 H 1S 0.82409 39 15 O 1S 1.88094 40 1PX 1.62412 41 1PY 1.50317 42 1PZ 1.62451 43 16 O 1S 1.87387 44 1PX 1.51775 45 1PY 1.60705 46 1PZ 1.62374 47 17 S 1S 1.88613 48 1PX 0.81263 49 1PY 0.82723 50 1PZ 0.79566 51 1D 0 0.07402 52 1D+1 0.04989 53 1D-1 0.05485 54 1D+2 0.09923 55 1D-2 0.21114 56 18 H 1S 0.85060 57 19 H 1S 0.82352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207350 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.087875 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.095785 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.817879 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.248230 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.065995 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.846069 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846283 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854196 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.154176 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.514183 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840313 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.857517 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824090 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.632733 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.622413 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810793 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850601 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 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.823519 Mulliken charges: 1 1 C -0.207350 2 C -0.087875 3 C -0.095785 4 C 0.182121 5 C -0.248230 6 C -0.065995 7 H 0.153931 8 H 0.153717 9 H 0.145804 10 C -0.154176 11 C -0.514183 12 H 0.159687 13 H 0.142483 14 H 0.175910 15 O -0.632733 16 O -0.622413 17 S 1.189207 18 H 0.149399 19 H 0.176481 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053633 2 C 0.057929 3 C -0.095785 4 C 0.182121 5 C -0.088543 6 C 0.076489 10 C 0.149154 11 C -0.161792 15 O -0.632733 16 O -0.622413 17 S 1.189207 APT charges: 1 1 C -0.207350 2 C -0.087875 3 C -0.095785 4 C 0.182121 5 C -0.248230 6 C -0.065995 7 H 0.153931 8 H 0.153717 9 H 0.145804 10 C -0.154176 11 C -0.514183 12 H 0.159687 13 H 0.142483 14 H 0.175910 15 O -0.632733 16 O -0.622413 17 S 1.189207 18 H 0.149399 19 H 0.176481 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053633 2 C 0.057929 3 C -0.095785 4 C 0.182121 5 C -0.088543 6 C 0.076489 10 C 0.149154 11 C -0.161792 15 O -0.632733 16 O -0.622413 17 S 1.189207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7309 Y= 0.4139 Z= -0.4338 Tot= 2.7960 N-N= 3.360393936638D+02 E-N=-6.005865511335D+02 KE=-3.429202539034D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173227 -0.904114 2 O -1.101031 -1.054830 3 O -1.087142 -0.918461 4 O -1.019097 -1.018247 5 O -0.993852 -1.004359 6 O -0.906772 -0.909933 7 O -0.846696 -0.857826 8 O -0.774524 -0.776378 9 O -0.742959 -0.658319 10 O -0.717379 -0.677664 11 O -0.636598 -0.621561 12 O -0.613541 -0.579705 13 O -0.595359 -0.611056 14 O -0.557110 -0.440777 15 O -0.542925 -0.421675 16 O -0.540206 -0.409662 17 O -0.532280 -0.524234 18 O -0.521601 -0.436763 19 O -0.510956 -0.529100 20 O -0.496262 -0.474846 21 O -0.484140 -0.451030 22 O -0.456605 -0.442837 23 O -0.439767 -0.325257 24 O -0.434882 -0.417734 25 O -0.428737 -0.293472 26 O -0.403489 -0.393560 27 O -0.386637 -0.372737 28 O -0.344944 -0.281250 29 O -0.316260 -0.338627 30 V -0.039178 -0.291697 31 V -0.010291 -0.169329 32 V 0.023871 -0.133490 33 V 0.031663 -0.254486 34 V 0.038524 -0.216234 35 V 0.089159 -0.225504 36 V 0.103923 -0.041674 37 V 0.136848 -0.216645 38 V 0.138936 -0.212799 39 V 0.152650 -0.228157 40 V 0.163991 -0.197348 41 V 0.181022 -0.207818 42 V 0.187725 -0.210280 43 V 0.191768 -0.216853 44 V 0.203656 -0.216411 45 V 0.207703 -0.235154 46 V 0.210722 -0.245433 47 V 0.213412 -0.233082 48 V 0.215405 -0.247906 49 V 0.220254 -0.214822 50 V 0.220664 -0.231575 51 V 0.222015 -0.224108 52 V 0.233158 -0.253136 53 V 0.287910 -0.060226 54 V 0.297121 -0.119642 55 V 0.302492 -0.093316 56 V 0.308743 -0.102111 57 V 0.339519 -0.037104 Total kinetic energy from orbitals=-3.429202539034D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 115.550 -14.273 105.993 24.599 -2.153 36.417 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 0.000009735 -0.000006654 0.000000653 2 6 -0.000004547 0.000010008 0.000003010 3 6 0.000000157 -0.000022695 -0.000013351 4 6 0.000011011 -0.000001066 0.000003382 5 6 0.000004281 0.000013759 0.000001976 6 6 -0.000006780 0.000005212 0.000005739 7 1 -0.000016562 0.000004998 -0.000008509 8 1 0.000000244 0.000000507 -0.000001416 9 1 0.000001785 -0.000005809 0.000006666 10 6 -0.003397464 0.001379061 0.003046628 11 6 -0.003023393 -0.001648189 0.003921875 12 1 -0.000002000 -0.000003935 0.000004386 13 1 0.000004475 -0.000000875 -0.000007753 14 1 0.000002402 -0.000016011 -0.000003848 15 8 0.003421402 -0.001427055 -0.003025785 16 8 -0.000002808 0.000001314 0.000001944 17 16 0.003011047 0.001724155 -0.003925102 18 1 -0.000010093 0.000015806 -0.000004806 19 1 -0.000002891 -0.000022534 -0.000005688 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925102 RMS 0.001326595 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012827925 RMS 0.002752747 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00716 0.00230 0.00456 0.00813 0.01017 Eigenvalues --- 0.01244 0.01744 0.01824 0.02100 0.02247 Eigenvalues --- 0.02305 0.02541 0.02816 0.02948 0.03056 Eigenvalues --- 0.03401 0.05712 0.07213 0.08102 0.08481 Eigenvalues --- 0.09182 0.10367 0.10688 0.10938 0.11144 Eigenvalues --- 0.11204 0.12735 0.14705 0.14851 0.16319 Eigenvalues --- 0.17322 0.20924 0.25623 0.26219 0.26402 Eigenvalues --- 0.26557 0.27335 0.27450 0.27676 0.28015 Eigenvalues --- 0.34886 0.39569 0.40163 0.43935 0.45977 Eigenvalues --- 0.49803 0.63192 0.65043 0.69792 0.71448 Eigenvalues --- 0.86442 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D30 D17 1 0.70383 -0.30277 0.28498 -0.23211 0.21936 D35 D36 R14 D38 D22 1 0.21714 0.16897 0.15092 -0.11860 0.11830 RFO step: Lambda0=3.986287557D-03 Lambda=-1.84753747D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.08777599 RMS(Int)= 0.00992794 Iteration 2 RMS(Cart)= 0.01770063 RMS(Int)= 0.00105901 Iteration 3 RMS(Cart)= 0.00013530 RMS(Int)= 0.00105536 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00105536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55265 -0.00023 0.00000 0.00425 0.00424 2.55689 R2 2.74493 -0.00056 0.00000 -0.00591 -0.00594 2.73899 R3 2.05595 0.00000 0.00000 -0.00049 -0.00049 2.05546 R4 2.76845 0.00031 0.00000 -0.00803 -0.00801 2.76044 R5 2.06121 -0.00001 0.00000 -0.00021 -0.00021 2.06101 R6 2.78026 0.00195 0.00000 -0.01592 -0.01589 2.76437 R7 2.56541 0.00217 0.00000 0.01675 0.01675 2.58215 R8 2.77007 0.00018 0.00000 -0.00588 -0.00587 2.76420 R9 2.57285 -0.00068 0.00000 0.01346 0.01346 2.58631 R10 2.55328 -0.00034 0.00000 0.00397 0.00395 2.55722 R11 2.05893 0.00000 0.00000 -0.00051 -0.00051 2.05842 R12 2.05990 0.00000 0.00000 0.00015 0.00015 2.06005 R13 2.04648 0.00041 0.00000 -0.00003 0.00192 2.04839 R14 4.18406 0.00116 0.00000 0.01365 0.01260 4.19666 R15 4.19994 0.00756 0.00000 -0.26951 -0.26941 3.93053 R16 2.04625 0.00002 0.00000 0.00116 0.00116 2.04741 R17 2.04601 0.00002 0.00000 -0.00049 -0.00049 2.04552 R18 2.04996 -0.00002 0.00000 0.00022 0.00022 2.05018 R19 2.71855 -0.00058 0.00000 0.01922 0.01922 2.73777 R20 2.68981 0.00000 0.00000 0.00690 0.00690 2.69672 A1 2.10009 0.00000 0.00000 -0.00207 -0.00209 2.09800 A2 2.12886 0.00000 0.00000 -0.00105 -0.00105 2.12782 A3 2.05423 0.00000 0.00000 0.00312 0.00313 2.05736 A4 2.12725 0.00088 0.00000 -0.00264 -0.00260 2.12465 A5 2.11918 -0.00043 0.00000 -0.00116 -0.00119 2.11800 A6 2.03674 -0.00044 0.00000 0.00378 0.00376 2.04050 A7 2.05559 -0.00107 0.00000 0.00569 0.00559 2.06118 A8 2.10239 -0.00466 0.00000 -0.00123 -0.00146 2.10092 A9 2.12051 0.00586 0.00000 -0.00762 -0.00783 2.11268 A10 2.04840 -0.00027 0.00000 0.00070 0.00070 2.04910 A11 2.12848 0.00261 0.00000 -0.00300 -0.00311 2.12537 A12 2.10176 -0.00218 0.00000 0.00029 0.00018 2.10194 A13 2.12539 0.00060 0.00000 -0.00159 -0.00157 2.12382 A14 2.03802 -0.00029 0.00000 0.00272 0.00271 2.04073 A15 2.11962 -0.00032 0.00000 -0.00118 -0.00119 2.11843 A16 2.10948 -0.00012 0.00000 -0.00020 -0.00023 2.10926 A17 2.05006 0.00006 0.00000 0.00217 0.00218 2.05224 A18 2.12364 0.00006 0.00000 -0.00197 -0.00196 2.12168 A19 2.17279 -0.00072 0.00000 -0.00257 -0.00282 2.16998 A20 1.65284 0.01283 0.00000 -0.00053 -0.00116 1.65169 A21 2.13938 -0.00147 0.00000 -0.00382 -0.00474 2.13463 A22 1.96912 0.00203 0.00000 0.00307 0.00274 1.97186 A23 1.79526 -0.00922 0.00000 -0.07368 -0.07397 1.72130 A24 2.13643 -0.00001 0.00000 -0.00828 -0.00903 2.12740 A25 2.15450 0.00002 0.00000 -0.00518 -0.00593 2.14857 A26 1.95334 -0.00001 0.00000 -0.00527 -0.00607 1.94727 A27 1.91796 0.00604 0.00000 -0.08507 -0.08068 1.83728 A28 2.11976 0.00884 0.00000 0.01212 0.00881 2.12858 A29 2.27983 0.00000 0.00000 -0.02901 -0.02901 2.25082 D1 -0.01226 0.00057 0.00000 -0.00672 -0.00672 -0.01898 D2 3.13584 0.00000 0.00000 -0.00332 -0.00335 3.13249 D3 3.13010 0.00050 0.00000 -0.00549 -0.00548 3.12462 D4 -0.00499 -0.00007 0.00000 -0.00209 -0.00210 -0.00709 D5 -0.00215 0.00047 0.00000 -0.00192 -0.00190 -0.00405 D6 3.13876 -0.00018 0.00000 -0.00159 -0.00158 3.13718 D7 3.13871 0.00055 0.00000 -0.00310 -0.00310 3.13561 D8 -0.00357 -0.00011 0.00000 -0.00277 -0.00277 -0.00634 D9 0.01200 -0.00149 0.00000 0.01352 0.01357 0.02557 D10 3.05105 0.00032 0.00000 -0.02122 -0.02132 3.02972 D11 -3.13581 -0.00094 0.00000 0.01027 0.01032 -3.12549 D12 -0.09677 0.00086 0.00000 -0.02448 -0.02457 -0.12133 D13 0.00179 0.00135 0.00000 -0.01165 -0.01169 -0.00990 D14 3.04145 0.00297 0.00000 -0.03409 -0.03410 3.00734 D15 -3.03613 0.00019 0.00000 0.02307 0.02305 -3.01308 D16 0.00353 0.00181 0.00000 0.00063 0.00063 0.00416 D17 2.99031 0.00024 0.00000 -0.08287 -0.08321 2.90710 D18 -1.97426 0.00571 0.00000 0.07063 0.07079 -1.90347 D19 -0.08029 0.00298 0.00000 -0.02109 -0.02110 -0.10139 D20 -0.25770 0.00167 0.00000 -0.11812 -0.11833 -0.37603 D21 1.06091 0.00713 0.00000 0.03539 0.03567 1.09658 D22 2.95489 0.00441 0.00000 -0.05634 -0.05622 2.89867 D23 -0.01586 -0.00039 0.00000 0.00372 0.00370 -0.01216 D24 -3.13908 0.00015 0.00000 0.00666 0.00665 -3.13243 D25 -3.05716 -0.00228 0.00000 0.02600 0.02600 -3.03116 D26 0.10280 -0.00174 0.00000 0.02894 0.02895 0.13176 D27 -3.07400 -0.00089 0.00000 0.03123 0.03132 -3.04268 D28 0.38780 -0.00089 0.00000 0.10728 0.10715 0.49495 D29 -0.03740 0.00090 0.00000 0.00813 0.00826 -0.02914 D30 -2.85879 0.00090 0.00000 0.08418 0.08409 -2.77470 D31 0.01644 -0.00054 0.00000 0.00328 0.00329 0.01974 D32 -3.12443 0.00013 0.00000 0.00293 0.00295 -3.12148 D33 3.13881 -0.00110 0.00000 0.00024 0.00025 3.13906 D34 -0.00206 -0.00042 0.00000 -0.00010 -0.00009 -0.00216 D35 -0.90140 -0.00086 0.00000 -0.20155 -0.20091 -1.10231 D36 -3.08227 -0.00122 0.00000 -0.17818 -0.17873 3.02219 D37 -1.41480 -0.00002 0.00000 0.15848 0.15313 -1.26167 D38 -1.91652 0.00002 0.00000 0.19550 0.20085 -1.71567 Item Value Threshold Converged? Maximum Force 0.012828 0.000450 NO RMS Force 0.002753 0.000300 NO Maximum Displacement 0.497140 0.001800 NO RMS Displacement 0.086433 0.001200 NO Predicted change in Energy= 1.354175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016233 0.198588 -0.624753 2 6 0 -2.160916 1.156072 -0.197681 3 6 0 -0.913732 0.822792 0.485899 4 6 0 -0.587563 -0.590785 0.673846 5 6 0 -1.545811 -1.575372 0.171858 6 6 0 -2.698314 -1.202222 -0.431228 7 1 0 0.826236 1.672199 1.467594 8 1 0 -3.952983 0.443791 -1.120198 9 1 0 -2.377416 2.215339 -0.341116 10 6 0 -0.009276 1.801103 0.789154 11 6 0 0.626482 -0.991506 1.162340 12 1 0 -1.299378 -2.625466 0.323769 13 1 0 -3.419679 -1.937545 -0.788039 14 1 0 0.903920 -2.036314 1.217932 15 8 0 1.385290 1.185137 -0.625749 16 8 0 3.310008 -0.454397 -0.040222 17 16 0 2.024617 -0.113151 -0.557685 18 1 0 -0.132727 2.825965 0.460111 19 1 0 1.225736 -0.383527 1.831878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353046 0.000000 3 C 2.458391 1.460762 0.000000 4 C 2.864944 2.507291 1.462842 0.000000 5 C 2.437963 2.824128 2.499867 1.462752 0.000000 6 C 1.449411 2.429998 2.850708 2.459739 1.353225 7 H 4.616710 3.458700 2.170876 2.783874 4.225193 8 H 1.087700 2.137730 3.458358 3.951581 3.397191 9 H 2.134437 1.090638 2.183005 3.479662 3.914614 10 C 3.689035 2.453459 1.366417 2.463501 3.760662 11 C 4.228403 3.772444 2.474168 1.368616 2.457806 12 H 3.438396 3.913335 3.473542 2.183841 1.089267 13 H 2.180022 3.391677 3.939816 3.460022 2.136341 14 H 4.874205 4.646343 3.466153 2.147116 2.703317 15 O 4.510730 3.572067 2.579255 2.955503 4.104625 16 O 6.386657 5.705209 4.443871 3.964789 4.988040 17 S 5.050925 4.388531 3.255602 2.927164 3.926612 18 H 4.049030 2.708281 2.150195 3.453511 4.631595 19 H 4.936415 4.237792 2.800748 2.161492 3.443492 6 7 8 9 10 6 C 0.000000 7 H 4.928516 0.000000 8 H 2.181337 5.571947 0.000000 9 H 3.433776 3.718846 2.495549 0.000000 10 C 4.211914 1.083963 4.587020 2.656537 0.000000 11 C 3.692983 2.688570 5.314279 4.644097 2.888273 12 H 2.133698 4.929147 4.306623 5.003762 4.634162 13 H 1.090129 6.012148 2.462824 4.304938 5.300554 14 H 4.048645 3.717718 5.933572 5.592347 3.967813 15 O 4.734253 2.220778 5.412138 3.911559 2.079947 16 O 6.067294 3.600700 7.397576 6.290057 4.097900 17 S 4.848520 2.953869 6.029785 4.984642 3.100816 18 H 4.858294 1.807155 4.771425 2.460378 1.083445 19 H 4.603268 2.125632 6.018168 4.945575 2.717560 11 12 13 14 15 11 C 0.000000 12 H 2.661195 0.000000 13 H 4.590249 2.490990 0.000000 14 H 1.082444 2.449724 4.767304 0.000000 15 O 2.917332 4.757071 5.732819 3.742809 0.000000 16 O 2.989307 5.108078 6.931641 3.142399 2.595275 17 S 2.384277 4.258830 5.746463 2.847338 1.448765 18 H 3.955074 5.576537 5.920554 5.028985 2.485113 19 H 1.084908 3.698227 5.555072 1.792261 2.919948 16 17 18 19 16 O 0.000000 17 S 1.427042 0.000000 18 H 4.781583 3.785293 0.000000 19 H 2.802494 2.534034 3.745398 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 -3.015885 0.310484 -0.578146 2 6 0 -2.123323 1.213956 -0.111450 3 6 0 -0.878750 0.802161 0.532979 4 6 0 -0.597431 -0.629646 0.636408 5 6 0 -1.594785 -1.552581 0.095001 6 6 0 -2.742309 -1.108629 -0.468305 7 1 0 0.901847 1.537652 1.533593 8 1 0 -3.950600 0.613654 -1.044501 9 1 0 -2.306270 2.286121 -0.191979 10 6 0 0.061924 1.731806 0.876471 11 6 0 0.609109 -1.096644 1.082817 12 1 0 -1.381504 -2.617046 0.184042 13 1 0 -3.492628 -1.798743 -0.854498 14 1 0 0.852237 -2.151404 1.075518 15 8 0 1.415702 1.151626 -0.592152 16 8 0 3.292411 -0.580176 -0.129251 17 16 0 2.012189 -0.168568 -0.606804 18 1 0 -0.031715 2.777091 0.607278 19 1 0 1.237414 -0.547284 1.775973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0322534 0.6829320 0.5883012 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 337.1108808130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA_exo_PM6_transitionstate_second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 -0.027167 -0.003398 0.008162 Ang= -3.27 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) = -0.347271260017E-02 A.U. after 17 cycles NFock= 16 Conv=0.39D-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 -0.000158216 -0.000593302 -0.000097718 2 6 0.000532144 0.000020551 0.000509824 3 6 -0.001986146 -0.002292709 -0.000332730 4 6 -0.000442770 0.000856109 -0.001172681 5 6 0.000319377 0.000096743 0.000199267 6 6 -0.000365640 0.000355631 -0.000104380 7 1 -0.000479631 -0.000174084 0.000173819 8 1 0.000021598 -0.000017020 -0.000008713 9 1 -0.000001103 -0.000023475 0.000025820 10 6 0.001081074 0.001756825 0.000451750 11 6 0.000744563 -0.000222666 0.001971214 12 1 0.000051179 0.000012685 -0.000051691 13 1 0.000021175 0.000027292 -0.000021741 14 1 0.000127098 0.000216512 -0.000291709 15 8 0.002053166 0.001744623 -0.000572507 16 8 -0.000469575 -0.000112203 0.000104412 17 16 -0.000611976 -0.002075892 -0.000441072 18 1 -0.000611491 0.000332647 0.000311391 19 1 0.000175176 0.000091734 -0.000652557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002292709 RMS 0.000796053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003085709 RMS 0.000757311 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01348 0.00389 0.00620 0.00814 0.01017 Eigenvalues --- 0.01243 0.01731 0.01822 0.02099 0.02247 Eigenvalues --- 0.02305 0.02546 0.02815 0.02994 0.03056 Eigenvalues --- 0.03398 0.05730 0.07198 0.08111 0.08451 Eigenvalues --- 0.09162 0.10367 0.10688 0.10938 0.11144 Eigenvalues --- 0.11204 0.12731 0.14705 0.14850 0.16311 Eigenvalues --- 0.17314 0.20912 0.25555 0.26219 0.26402 Eigenvalues --- 0.26556 0.27320 0.27442 0.27677 0.28014 Eigenvalues --- 0.34975 0.39567 0.40157 0.43937 0.46025 Eigenvalues --- 0.49814 0.63245 0.65042 0.69791 0.71452 Eigenvalues --- 0.86504 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D17 D30 1 0.70941 0.30762 -0.30643 0.24107 -0.23523 D35 R14 D38 D36 D22 1 0.15368 0.14793 -0.12684 0.11243 0.11203 RFO step: Lambda0=1.529207066D-04 Lambda=-4.59922793D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03424415 RMS(Int)= 0.00103583 Iteration 2 RMS(Cart)= 0.00160413 RMS(Int)= 0.00015406 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00015405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55689 0.00044 0.00000 0.00293 0.00293 2.55982 R2 2.73899 -0.00018 0.00000 -0.00376 -0.00375 2.73524 R3 2.05546 -0.00002 0.00000 -0.00023 -0.00023 2.05522 R4 2.76044 -0.00062 0.00000 -0.00585 -0.00585 2.75459 R5 2.06101 -0.00003 0.00000 -0.00004 -0.00004 2.06097 R6 2.76437 -0.00108 0.00000 -0.00988 -0.00989 2.75448 R7 2.58215 0.00170 0.00000 0.01128 0.01128 2.59343 R8 2.76420 -0.00025 0.00000 -0.00398 -0.00398 2.76022 R9 2.58631 0.00127 0.00000 0.00848 0.00848 2.59479 R10 2.55722 0.00039 0.00000 0.00259 0.00260 2.55982 R11 2.05842 -0.00001 0.00000 -0.00009 -0.00009 2.05832 R12 2.06005 -0.00003 0.00000 0.00013 0.00013 2.06018 R13 2.04839 -0.00070 0.00000 -0.00024 -0.00007 2.04833 R14 4.19666 0.00073 0.00000 -0.02898 -0.02895 4.16771 R15 3.93053 0.00086 0.00000 -0.09366 -0.09378 3.83675 R16 2.04741 0.00029 0.00000 0.00097 0.00097 2.04838 R17 2.04552 -0.00019 0.00000 0.00046 0.00046 2.04598 R18 2.05018 -0.00025 0.00000 0.00053 0.00053 2.05071 R19 2.73777 0.00147 0.00000 0.01477 0.01477 2.75254 R20 2.69672 -0.00036 0.00000 0.00462 0.00462 2.70134 A1 2.09800 -0.00007 0.00000 -0.00105 -0.00107 2.09694 A2 2.12782 0.00005 0.00000 -0.00072 -0.00072 2.12710 A3 2.05736 0.00002 0.00000 0.00178 0.00178 2.05915 A4 2.12465 -0.00035 0.00000 -0.00136 -0.00139 2.12326 A5 2.11800 0.00018 0.00000 -0.00093 -0.00092 2.11708 A6 2.04050 0.00017 0.00000 0.00225 0.00226 2.04276 A7 2.06118 0.00060 0.00000 0.00262 0.00256 2.06374 A8 2.10092 0.00199 0.00000 0.00240 0.00239 2.10331 A9 2.11268 -0.00260 0.00000 -0.00648 -0.00648 2.10620 A10 2.04910 0.00002 0.00000 0.00149 0.00145 2.05055 A11 2.12537 -0.00080 0.00000 -0.00395 -0.00395 2.12142 A12 2.10194 0.00079 0.00000 0.00130 0.00130 2.10324 A13 2.12382 -0.00018 0.00000 -0.00149 -0.00151 2.12231 A14 2.04073 0.00007 0.00000 0.00159 0.00160 2.04233 A15 2.11843 0.00012 0.00000 -0.00008 -0.00007 2.11835 A16 2.10926 -0.00002 0.00000 -0.00043 -0.00044 2.10882 A17 2.05224 0.00000 0.00000 0.00145 0.00146 2.05370 A18 2.12168 0.00003 0.00000 -0.00103 -0.00102 2.12066 A19 2.16998 -0.00087 0.00000 -0.00781 -0.00824 2.16174 A20 1.65169 -0.00154 0.00000 0.02717 0.02734 1.67902 A21 2.13463 0.00122 0.00000 -0.00287 -0.00299 2.13164 A22 1.97186 -0.00034 0.00000 0.00621 0.00601 1.97787 A23 1.72130 0.00131 0.00000 -0.02156 -0.02152 1.69978 A24 2.12740 0.00013 0.00000 -0.00347 -0.00356 2.12384 A25 2.14857 0.00010 0.00000 -0.00247 -0.00256 2.14602 A26 1.94727 0.00002 0.00000 -0.00222 -0.00232 1.94495 A27 1.83728 -0.00073 0.00000 0.02945 0.03033 1.86762 A28 2.12858 -0.00198 0.00000 0.00106 0.00033 2.12890 A29 2.25082 0.00043 0.00000 -0.01596 -0.01596 2.23486 D1 -0.01898 -0.00003 0.00000 -0.00317 -0.00317 -0.02215 D2 3.13249 -0.00006 0.00000 0.00140 0.00138 3.13388 D3 3.12462 0.00001 0.00000 -0.00382 -0.00380 3.12082 D4 -0.00709 -0.00002 0.00000 0.00075 0.00075 -0.00634 D5 -0.00405 0.00000 0.00000 -0.00537 -0.00535 -0.00940 D6 3.13718 0.00004 0.00000 -0.00475 -0.00474 3.13244 D7 3.13561 -0.00004 0.00000 -0.00475 -0.00474 3.13087 D8 -0.00634 0.00000 0.00000 -0.00414 -0.00413 -0.01047 D9 0.02557 0.00004 0.00000 0.01640 0.01641 0.04197 D10 3.02972 -0.00022 0.00000 0.00395 0.00391 3.03363 D11 -3.12549 0.00007 0.00000 0.01201 0.01202 -3.11347 D12 -0.12133 -0.00019 0.00000 -0.00044 -0.00047 -0.12181 D13 -0.00990 -0.00001 0.00000 -0.02070 -0.02072 -0.03061 D14 3.00734 0.00013 0.00000 -0.03111 -0.03111 2.97624 D15 -3.01308 -0.00013 0.00000 -0.00890 -0.00893 -3.02202 D16 0.00416 0.00001 0.00000 -0.01931 -0.01932 -0.01517 D17 2.90710 0.00023 0.00000 -0.05277 -0.05267 2.85443 D18 -1.90347 -0.00068 0.00000 -0.00068 -0.00078 -1.90425 D19 -0.10139 0.00015 0.00000 -0.00917 -0.00920 -0.11058 D20 -0.37603 0.00023 0.00000 -0.06484 -0.06473 -0.44076 D21 1.09658 -0.00068 0.00000 -0.01276 -0.01284 1.08374 D22 2.89867 0.00015 0.00000 -0.02124 -0.02126 2.87741 D23 -0.01216 -0.00003 0.00000 0.01308 0.01306 0.00089 D24 -3.13243 -0.00004 0.00000 0.01217 0.01217 -3.12027 D25 -3.03116 -0.00005 0.00000 0.02373 0.02373 -3.00743 D26 0.13176 -0.00006 0.00000 0.02283 0.02284 0.15460 D27 -3.04268 0.00024 0.00000 0.01141 0.01142 -3.03126 D28 0.49495 -0.00058 0.00000 0.03778 0.03776 0.53271 D29 -0.02914 0.00033 0.00000 0.00069 0.00071 -0.02843 D30 -2.77470 -0.00050 0.00000 0.02706 0.02705 -2.74765 D31 0.01974 0.00003 0.00000 0.00006 0.00008 0.01981 D32 -3.12148 -0.00001 0.00000 -0.00058 -0.00056 -3.12204 D33 3.13906 0.00004 0.00000 0.00102 0.00102 3.14008 D34 -0.00216 0.00000 0.00000 0.00038 0.00038 -0.00177 D35 -1.10231 0.00309 0.00000 0.09666 0.09635 -1.00596 D36 3.02219 0.00193 0.00000 0.09748 0.09755 3.11974 D37 -1.26167 0.00047 0.00000 -0.01556 -0.01591 -1.27758 D38 -1.71567 0.00016 0.00000 -0.04800 -0.04764 -1.76332 Item Value Threshold Converged? Maximum Force 0.003086 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.131439 0.001800 NO RMS Displacement 0.033817 0.001200 NO Predicted change in Energy=-1.608755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010289 0.192508 -0.630737 2 6 0 -2.153546 1.153013 -0.208417 3 6 0 -0.913981 0.821978 0.483453 4 6 0 -0.582267 -0.585190 0.669120 5 6 0 -1.540045 -1.573792 0.180440 6 6 0 -2.694597 -1.204927 -0.424446 7 1 0 0.796579 1.679829 1.510090 8 1 0 -3.945107 0.436084 -1.130350 9 1 0 -2.369162 2.211242 -0.360440 10 6 0 -0.003373 1.802224 0.788985 11 6 0 0.648144 -0.977813 1.135332 12 1 0 -1.294175 -2.622612 0.341437 13 1 0 -3.416737 -1.943792 -0.772479 14 1 0 0.933194 -2.021380 1.179183 15 8 0 1.398367 1.228548 -0.563131 16 8 0 3.240453 -0.523109 -0.043483 17 16 0 1.972450 -0.110120 -0.558300 18 1 0 -0.118770 2.823752 0.445291 19 1 0 1.241122 -0.375745 1.816160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354597 0.000000 3 C 2.456046 1.457666 0.000000 4 C 2.861771 2.502067 1.457610 0.000000 5 C 2.437097 2.821889 2.494692 1.460644 0.000000 6 C 1.447426 2.428845 2.846615 2.458028 1.354599 7 H 4.613839 3.454568 2.171614 2.781862 4.220644 8 H 1.087578 2.138606 3.455575 3.948390 3.397366 9 H 2.135273 1.090619 2.181688 3.474625 3.912348 10 C 3.694366 2.457545 1.372384 2.459519 3.758879 11 C 4.227621 3.767698 2.470714 1.373105 2.460727 12 H 3.437306 3.911036 3.468417 2.182952 1.089218 13 H 2.179236 3.391758 3.935815 3.458067 2.137037 14 H 4.871157 4.640061 3.461326 2.149286 2.704577 15 O 4.529260 3.570380 2.570523 2.954826 4.127986 16 O 6.318921 5.650824 4.398436 3.889068 4.899718 17 S 4.992447 4.329176 3.207108 2.873818 3.876299 18 H 4.054894 2.712751 2.154278 3.447581 4.629099 19 H 4.938088 4.237899 2.802698 2.164328 3.441771 6 7 8 9 10 6 C 0.000000 7 H 4.924689 0.000000 8 H 2.180595 5.567981 0.000000 9 H 3.432232 3.715266 2.495506 0.000000 10 C 4.214032 1.083927 4.592107 2.661847 0.000000 11 C 3.695728 2.688037 5.313226 4.638053 2.876289 12 H 2.134851 4.924227 4.306880 5.001437 4.630945 13 H 1.090199 6.007727 2.463952 4.304823 5.303005 14 H 4.049579 3.718483 5.930505 5.584898 3.955928 15 O 4.763758 2.205459 5.431615 3.898851 2.030319 16 O 5.986220 3.638550 7.330321 6.248593 4.077081 17 S 4.795608 2.977386 5.970181 4.927216 3.062044 18 H 4.860204 1.811138 4.777494 2.467516 1.083956 19 H 4.604101 2.125249 6.019797 4.946134 2.710610 11 12 13 14 15 11 C 0.000000 12 H 2.666127 0.000000 13 H 4.593050 2.491360 0.000000 14 H 1.082686 2.454480 4.768323 0.000000 15 O 2.883685 4.785338 5.769991 3.716730 0.000000 16 O 2.883822 5.011879 6.846018 3.010511 2.594537 17 S 2.318419 4.218173 5.696628 2.784209 1.456581 18 H 3.939062 5.572723 5.923599 5.012038 2.421424 19 H 1.085190 3.694720 5.554771 1.791277 2.873936 16 17 18 19 16 O 0.000000 17 S 1.429485 0.000000 18 H 4.767049 3.740053 0.000000 19 H 2.734468 2.498692 3.737027 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 -3.002819 0.295632 -0.577740 2 6 0 -2.108323 1.207739 -0.127331 3 6 0 -0.867917 0.805623 0.524196 4 6 0 -0.578284 -0.618455 0.637090 5 6 0 -1.575829 -1.552302 0.121032 6 6 0 -2.728518 -1.119210 -0.443484 7 1 0 0.887269 1.559832 1.556863 8 1 0 -3.938071 0.591770 -1.047242 9 1 0 -2.292535 2.278218 -0.225262 10 6 0 0.078965 1.741316 0.857859 11 6 0 0.646985 -1.071035 1.060531 12 1 0 -1.360921 -2.614758 0.227784 13 1 0 -3.480069 -1.817773 -0.811879 14 1 0 0.899134 -2.123895 1.049781 15 8 0 1.437318 1.189162 -0.546491 16 8 0 3.231189 -0.641885 -0.145350 17 16 0 1.968142 -0.165485 -0.615652 18 1 0 -0.009681 2.781146 0.564848 19 1 0 1.270987 -0.520853 1.757352 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0293540 0.6981800 0.5968182 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 338.0993429768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA_exo_PM6_transitionstate_second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002589 -0.002144 0.000604 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.386042516106E-02 A.U. after 16 cycles NFock= 15 Conv=0.73D-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 -0.000350572 -0.001510588 -0.000114175 2 6 0.001211662 0.000311289 0.001162703 3 6 -0.003128923 -0.004610440 -0.001366350 4 6 -0.004853170 0.002133983 -0.001853974 5 6 0.001266782 0.000449652 0.000883493 6 6 -0.000944111 0.001141216 -0.000428895 7 1 0.000101666 -0.000059605 0.000624583 8 1 0.000018639 -0.000004028 -0.000023920 9 1 0.000007231 0.000001328 -0.000018828 10 6 0.005458144 0.001820551 -0.002086095 11 6 0.004122186 0.000183424 -0.001298595 12 1 0.000035769 0.000004429 -0.000068808 13 1 0.000014828 -0.000000976 -0.000038510 14 1 -0.000149347 -0.000297918 0.000437908 15 8 -0.003460401 0.004504215 0.001665648 16 8 0.001430773 -0.000023390 -0.000438974 17 16 0.000174673 -0.004414136 0.001572416 18 1 -0.000625513 0.000436831 0.000322727 19 1 -0.000330316 -0.000065836 0.001067646 ------------------------------------------------------------------- Cartesian Forces: Max 0.005458144 RMS 0.001839372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004714816 RMS 0.001042061 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04413 0.00487 0.00718 0.00822 0.01018 Eigenvalues --- 0.01242 0.01813 0.02011 0.02246 0.02293 Eigenvalues --- 0.02349 0.02585 0.02844 0.03010 0.03055 Eigenvalues --- 0.03621 0.05761 0.07322 0.08137 0.08475 Eigenvalues --- 0.09163 0.10365 0.10689 0.10938 0.11143 Eigenvalues --- 0.11204 0.12720 0.14705 0.14848 0.16309 Eigenvalues --- 0.17326 0.20924 0.25564 0.26218 0.26402 Eigenvalues --- 0.26556 0.27313 0.27438 0.27672 0.28014 Eigenvalues --- 0.34614 0.39565 0.40136 0.43842 0.45900 Eigenvalues --- 0.49813 0.63223 0.65041 0.69786 0.71448 Eigenvalues --- 0.86462 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D17 D30 1 0.70670 0.31603 -0.30903 0.25930 -0.25163 R14 A29 R19 D14 R9 1 0.17447 0.13309 -0.13259 0.09992 -0.09658 RFO step: Lambda0=6.547133884D-04 Lambda=-3.56159648D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02373669 RMS(Int)= 0.00021638 Iteration 2 RMS(Cart)= 0.00040205 RMS(Int)= 0.00005427 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55982 0.00083 0.00000 -0.00092 -0.00092 2.55890 R2 2.73524 -0.00105 0.00000 0.00123 0.00124 2.73648 R3 2.05522 -0.00001 0.00000 0.00017 0.00017 2.05540 R4 2.75459 -0.00098 0.00000 0.00209 0.00209 2.75668 R5 2.06097 0.00000 0.00000 0.00002 0.00002 2.06099 R6 2.75448 -0.00273 0.00000 0.00377 0.00377 2.75825 R7 2.59343 0.00403 0.00000 -0.00383 -0.00383 2.58960 R8 2.76022 -0.00098 0.00000 0.00111 0.00111 2.76133 R9 2.59479 0.00339 0.00000 -0.00297 -0.00297 2.59182 R10 2.55982 0.00074 0.00000 -0.00079 -0.00079 2.55903 R11 2.05832 -0.00001 0.00000 0.00006 0.00006 2.05838 R12 2.06018 0.00000 0.00000 -0.00009 -0.00009 2.06009 R13 2.04833 0.00083 0.00000 -0.00038 -0.00029 2.04804 R14 4.16771 -0.00060 0.00000 0.00609 0.00598 4.17369 R15 3.83675 -0.00269 0.00000 0.09312 0.09318 3.92993 R16 2.04838 0.00038 0.00000 -0.00022 -0.00022 2.04816 R17 2.04598 0.00027 0.00000 -0.00031 -0.00031 2.04567 R18 2.05071 0.00045 0.00000 -0.00041 -0.00041 2.05030 R19 2.75254 0.00471 0.00000 -0.00544 -0.00544 2.74710 R20 2.70134 0.00112 0.00000 -0.00274 -0.00274 2.69859 A1 2.09694 -0.00026 0.00000 0.00071 0.00069 2.09763 A2 2.12710 0.00013 0.00000 0.00009 0.00010 2.12720 A3 2.05915 0.00013 0.00000 -0.00080 -0.00079 2.05836 A4 2.12326 -0.00007 0.00000 0.00070 0.00068 2.12394 A5 2.11708 0.00003 0.00000 0.00018 0.00019 2.11727 A6 2.04276 0.00004 0.00000 -0.00085 -0.00084 2.04192 A7 2.06374 0.00025 0.00000 -0.00145 -0.00151 2.06223 A8 2.10331 0.00057 0.00000 -0.00022 -0.00024 2.10307 A9 2.10620 -0.00085 0.00000 0.00357 0.00356 2.10976 A10 2.05055 0.00060 0.00000 0.00035 0.00030 2.05085 A11 2.12142 -0.00123 0.00000 0.00138 0.00137 2.12279 A12 2.10324 0.00060 0.00000 -0.00025 -0.00025 2.10299 A13 2.12231 -0.00020 0.00000 0.00027 0.00024 2.12256 A14 2.04233 0.00010 0.00000 -0.00037 -0.00036 2.04197 A15 2.11835 0.00010 0.00000 0.00011 0.00012 2.11848 A16 2.10882 -0.00033 0.00000 0.00000 -0.00002 2.10880 A17 2.05370 0.00016 0.00000 -0.00047 -0.00046 2.05324 A18 2.12066 0.00017 0.00000 0.00047 0.00048 2.12114 A19 2.16174 0.00037 0.00000 0.00260 0.00250 2.16424 A20 1.67902 -0.00199 0.00000 -0.00707 -0.00717 1.67186 A21 2.13164 -0.00055 0.00000 0.00015 0.00009 2.13173 A22 1.97787 0.00011 0.00000 -0.00031 -0.00030 1.97757 A23 1.69978 0.00196 0.00000 0.03278 0.03276 1.73254 A24 2.12384 -0.00008 0.00000 0.00290 0.00284 2.12668 A25 2.14602 -0.00038 0.00000 0.00087 0.00081 2.14682 A26 1.94495 0.00002 0.00000 0.00333 0.00326 1.94821 A27 1.86762 -0.00077 0.00000 0.00068 0.00098 1.86860 A28 2.12890 -0.00038 0.00000 -0.00204 -0.00230 2.12661 A29 2.23486 -0.00036 0.00000 0.01041 0.01041 2.24527 D1 -0.02215 -0.00008 0.00000 0.00225 0.00226 -0.01989 D2 3.13388 -0.00005 0.00000 -0.00087 -0.00087 3.13300 D3 3.12082 -0.00002 0.00000 0.00284 0.00285 3.12367 D4 -0.00634 0.00001 0.00000 -0.00028 -0.00028 -0.00662 D5 -0.00940 -0.00004 0.00000 0.00609 0.00610 -0.00330 D6 3.13244 0.00008 0.00000 0.00642 0.00642 3.13887 D7 3.13087 -0.00009 0.00000 0.00553 0.00553 3.13640 D8 -0.01047 0.00002 0.00000 0.00585 0.00586 -0.00462 D9 0.04197 0.00016 0.00000 -0.01641 -0.01640 0.02558 D10 3.03363 -0.00011 0.00000 -0.00188 -0.00190 3.03173 D11 -3.11347 0.00013 0.00000 -0.01340 -0.01339 -3.12685 D12 -0.12181 -0.00014 0.00000 0.00112 0.00111 -0.12070 D13 -0.03061 -0.00011 0.00000 0.02178 0.02177 -0.00885 D14 2.97624 -0.00025 0.00000 0.03422 0.03422 3.01046 D15 -3.02202 0.00003 0.00000 0.00757 0.00755 -3.01446 D16 -0.01517 -0.00011 0.00000 0.02001 0.02001 0.00484 D17 2.85443 -0.00068 0.00000 0.03033 0.03026 2.88469 D18 -1.90425 -0.00106 0.00000 -0.02240 -0.02234 -1.92659 D19 -0.11058 -0.00017 0.00000 0.01251 0.01250 -0.09808 D20 -0.44076 -0.00086 0.00000 0.04477 0.04471 -0.39605 D21 1.08374 -0.00124 0.00000 -0.00796 -0.00789 1.07585 D22 2.87741 -0.00034 0.00000 0.02694 0.02695 2.90436 D23 0.00089 -0.00001 0.00000 -0.01431 -0.01432 -0.01343 D24 -3.12027 -0.00010 0.00000 -0.01456 -0.01456 -3.13483 D25 -3.00743 0.00027 0.00000 -0.02675 -0.02676 -3.03419 D26 0.15460 0.00019 0.00000 -0.02700 -0.02700 0.12760 D27 -3.03126 -0.00034 0.00000 -0.01586 -0.01585 -3.04711 D28 0.53271 0.00094 0.00000 -0.03756 -0.03757 0.49513 D29 -0.02843 -0.00050 0.00000 -0.00300 -0.00299 -0.03142 D30 -2.74765 0.00079 0.00000 -0.02470 -0.02471 -2.77236 D31 0.01981 0.00009 0.00000 0.00029 0.00029 0.02010 D32 -3.12204 -0.00003 0.00000 -0.00005 -0.00005 -3.12209 D33 3.14008 0.00017 0.00000 0.00054 0.00054 3.14062 D34 -0.00177 0.00005 0.00000 0.00020 0.00020 -0.00158 D35 -1.00596 -0.00112 0.00000 0.00126 0.00123 -1.00473 D36 3.11974 -0.00052 0.00000 -0.00438 -0.00445 3.11529 D37 -1.27758 -0.00102 0.00000 -0.03444 -0.03451 -1.31209 D38 -1.76332 -0.00108 0.00000 -0.03198 -0.03191 -1.79523 Item Value Threshold Converged? Maximum Force 0.004715 0.000450 NO RMS Force 0.001042 0.000300 NO Maximum Displacement 0.075586 0.001800 NO RMS Displacement 0.023719 0.001200 NO Predicted change in Energy= 1.524986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016393 0.192956 -0.625440 2 6 0 -2.164918 1.155361 -0.198379 3 6 0 -0.917058 0.827571 0.482362 4 6 0 -0.583540 -0.581154 0.668638 5 6 0 -1.533771 -1.571611 0.167384 6 6 0 -2.690173 -1.204898 -0.434331 7 1 0 0.809326 1.682582 1.483399 8 1 0 -3.955288 0.434265 -1.118663 9 1 0 -2.388470 2.213410 -0.339919 10 6 0 -0.013454 1.810879 0.789754 11 6 0 0.635595 -0.972726 1.160053 12 1 0 -1.279751 -2.620271 0.316558 13 1 0 -3.406504 -1.944879 -0.791727 14 1 0 0.919417 -2.015702 1.219182 15 8 0 1.427630 1.208195 -0.583163 16 8 0 3.268563 -0.551201 -0.072475 17 16 0 1.994899 -0.130093 -0.562093 18 1 0 -0.145099 2.836710 0.465638 19 1 0 1.227249 -0.358695 1.830931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354110 0.000000 3 C 2.457065 1.458770 0.000000 4 C 2.862282 2.503590 1.459603 0.000000 5 C 2.437300 2.822855 2.497123 1.461233 0.000000 6 C 1.448081 2.429484 2.848718 2.458353 1.354180 7 H 4.615442 3.457234 2.171064 2.780003 4.220400 8 H 1.087669 2.138299 3.456705 3.948950 3.397234 9 H 2.134958 1.090631 2.182144 3.476284 3.913343 10 C 3.692978 2.456605 1.370359 2.462010 3.760313 11 C 4.228925 3.770539 2.472056 1.371534 2.459717 12 H 3.437663 3.912043 3.470829 2.183270 1.089250 13 H 2.179490 3.391914 3.937908 3.458545 2.136902 14 H 4.875592 4.645239 3.464064 2.149396 2.705851 15 O 4.558710 3.613483 2.603417 2.968768 4.130441 16 O 6.352969 5.696572 4.441653 3.922862 4.915403 17 S 5.022093 4.369068 3.238440 2.892490 3.880931 18 H 4.052680 2.710632 2.152403 3.451845 4.631486 19 H 4.934224 4.232879 2.797126 2.163185 3.444095 6 7 8 9 10 6 C 0.000000 7 H 4.925619 0.000000 8 H 2.180752 5.570508 0.000000 9 H 3.432896 3.719162 2.495339 0.000000 10 C 4.214039 1.083776 4.590770 2.660619 0.000000 11 C 3.695497 2.680559 5.314919 4.641804 2.882159 12 H 2.134573 4.923445 4.306802 5.002469 4.632765 13 H 1.090152 6.008984 2.463407 4.304868 5.302790 14 H 4.052240 3.709344 5.935537 5.590912 3.961992 15 O 4.775089 2.208624 5.464571 3.953764 2.079628 16 O 6.005398 3.668566 7.365438 6.302113 4.134550 17 S 4.808474 2.979163 6.002748 4.975469 3.102958 18 H 4.860242 1.810738 4.774861 2.463766 1.083840 19 H 4.603658 2.112404 6.015611 4.939811 2.707479 11 12 13 14 15 11 C 0.000000 12 H 2.663539 0.000000 13 H 4.592721 2.491490 0.000000 14 H 1.082520 2.452871 4.770991 0.000000 15 O 2.902161 4.774575 5.775312 3.728302 0.000000 16 O 2.937572 5.011942 6.856835 3.054771 2.597174 17 S 2.350218 4.206703 5.702747 2.808046 1.453703 18 H 3.950126 5.575689 5.922949 5.024631 2.495099 19 H 1.084973 3.700419 5.555716 1.792950 2.884986 16 17 18 19 16 O 0.000000 17 S 1.428034 0.000000 18 H 4.839483 3.799703 0.000000 19 H 2.797674 2.523512 3.736037 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 -3.014519 0.272668 -0.585432 2 6 0 -2.134589 1.197690 -0.134133 3 6 0 -0.886013 0.814768 0.515819 4 6 0 -0.583951 -0.607518 0.643497 5 6 0 -1.564261 -1.555392 0.118399 6 6 0 -2.719428 -1.138773 -0.452408 7 1 0 0.873553 1.589899 1.524095 8 1 0 -3.953829 0.554734 -1.055708 9 1 0 -2.334547 2.265354 -0.232043 10 6 0 0.044937 1.764049 0.847606 11 6 0 0.631862 -1.046203 1.102256 12 1 0 -1.333519 -2.614686 0.223862 13 1 0 -3.458001 -1.847446 -0.827541 14 1 0 0.891334 -2.097055 1.117542 15 8 0 1.452758 1.180940 -0.567625 16 8 0 3.257565 -0.639517 -0.150589 17 16 0 1.987975 -0.170114 -0.605653 18 1 0 -0.066349 2.804391 0.564737 19 1 0 1.246951 -0.472478 1.787582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0164504 0.6900117 0.5915237 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 337.3236692228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA_exo_PM6_transitionstate_second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005571 0.001777 -0.002433 Ang= 0.73 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) = -0.372073533072E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 -0.000012350 -0.000013574 0.000008828 2 6 -0.000016373 0.000013532 -0.000011229 3 6 0.000152866 -0.000053102 -0.000223091 4 6 -0.000186464 0.000053307 0.000002682 5 6 0.000024906 0.000012793 0.000051470 6 6 -0.000021704 0.000020630 -0.000010810 7 1 0.000089671 0.000003930 -0.000010772 8 1 -0.000003336 0.000000603 -0.000002001 9 1 0.000004895 0.000004778 -0.000011489 10 6 -0.000260127 0.000091966 0.000238144 11 6 0.000166982 -0.000116526 -0.000075503 12 1 0.000004263 -0.000002957 -0.000009733 13 1 -0.000002580 -0.000003447 -0.000004134 14 1 -0.000039326 -0.000051829 0.000104501 15 8 0.000127946 0.000173591 0.000030110 16 8 0.000102839 0.000002628 -0.000143467 17 16 -0.000178606 -0.000090628 0.000138528 18 1 0.000018187 -0.000078298 -0.000087549 19 1 0.000028311 0.000032602 0.000015514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260127 RMS 0.000091460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207716 RMS 0.000062459 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04264 0.00434 0.00604 0.00823 0.01021 Eigenvalues --- 0.01241 0.01813 0.02014 0.02247 0.02302 Eigenvalues --- 0.02366 0.02610 0.02848 0.03054 0.03111 Eigenvalues --- 0.03641 0.05760 0.07332 0.08156 0.08494 Eigenvalues --- 0.09177 0.10366 0.10689 0.10938 0.11144 Eigenvalues --- 0.11204 0.12725 0.14705 0.14851 0.16317 Eigenvalues --- 0.17331 0.20928 0.25592 0.26219 0.26402 Eigenvalues --- 0.26557 0.27322 0.27443 0.27674 0.28014 Eigenvalues --- 0.34700 0.39567 0.40150 0.43875 0.45912 Eigenvalues --- 0.49813 0.63230 0.65042 0.69791 0.71449 Eigenvalues --- 0.86534 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D17 D30 1 0.70581 0.31808 -0.31345 0.25500 -0.25298 R14 A29 R19 D14 R9 1 0.17014 0.13341 -0.12921 0.11026 -0.09306 RFO step: Lambda0=6.604931480D-09 Lambda=-2.23527919D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01169220 RMS(Int)= 0.00012657 Iteration 2 RMS(Cart)= 0.00015191 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55890 0.00000 0.00000 0.00009 0.00009 2.55899 R2 2.73648 -0.00003 0.00000 -0.00015 -0.00015 2.73633 R3 2.05540 0.00000 0.00000 0.00002 0.00002 2.05541 R4 2.75668 0.00004 0.00000 -0.00003 -0.00003 2.75665 R5 2.06099 0.00001 0.00000 0.00003 0.00003 2.06103 R6 2.75825 0.00008 0.00000 -0.00026 -0.00026 2.75799 R7 2.58960 0.00005 0.00000 0.00014 0.00014 2.58974 R8 2.76133 -0.00001 0.00000 -0.00022 -0.00022 2.76111 R9 2.59182 0.00019 0.00000 0.00066 0.00066 2.59249 R10 2.55903 0.00002 0.00000 0.00015 0.00015 2.55918 R11 2.05838 0.00000 0.00000 0.00003 0.00003 2.05841 R12 2.06009 0.00001 0.00000 0.00002 0.00002 2.06010 R13 2.04804 0.00009 0.00000 0.00043 0.00044 2.04848 R14 4.17369 0.00002 0.00000 -0.00138 -0.00138 4.17231 R15 3.92993 -0.00004 0.00000 -0.00085 -0.00085 3.92908 R16 2.04816 -0.00005 0.00000 -0.00024 -0.00024 2.04792 R17 2.04567 0.00005 0.00000 0.00013 0.00013 2.04580 R18 2.05030 0.00004 0.00000 0.00026 0.00026 2.05056 R19 2.74710 0.00005 0.00000 0.00024 0.00024 2.74734 R20 2.69859 0.00004 0.00000 -0.00060 -0.00060 2.69800 A1 2.09763 -0.00001 0.00000 -0.00006 -0.00006 2.09757 A2 2.12720 0.00000 0.00000 -0.00002 -0.00001 2.12718 A3 2.05836 0.00000 0.00000 0.00008 0.00008 2.05844 A4 2.12394 0.00002 0.00000 0.00000 0.00000 2.12394 A5 2.11727 -0.00001 0.00000 -0.00002 -0.00002 2.11725 A6 2.04192 -0.00001 0.00000 0.00002 0.00002 2.04194 A7 2.06223 -0.00003 0.00000 -0.00004 -0.00005 2.06218 A8 2.10307 -0.00013 0.00000 0.00006 0.00006 2.10313 A9 2.10976 0.00017 0.00000 0.00064 0.00064 2.11040 A10 2.05085 -0.00002 0.00000 0.00006 0.00006 2.05091 A11 2.12279 0.00013 0.00000 0.00020 0.00020 2.12299 A12 2.10299 -0.00010 0.00000 -0.00032 -0.00031 2.10268 A13 2.12256 0.00003 0.00000 0.00003 0.00002 2.12258 A14 2.04197 -0.00001 0.00000 0.00009 0.00009 2.04206 A15 2.11848 -0.00002 0.00000 -0.00009 -0.00009 2.11838 A16 2.10880 0.00000 0.00000 -0.00005 -0.00005 2.10875 A17 2.05324 0.00000 0.00000 0.00008 0.00008 2.05332 A18 2.12114 0.00000 0.00000 -0.00003 -0.00003 2.12111 A19 2.16424 0.00007 0.00000 0.00037 0.00036 2.16460 A20 1.67186 0.00003 0.00000 -0.00057 -0.00057 1.67129 A21 2.13173 -0.00004 0.00000 -0.00016 -0.00017 2.13157 A22 1.97757 -0.00001 0.00000 0.00041 0.00040 1.97798 A23 1.73254 -0.00012 0.00000 -0.00307 -0.00307 1.72947 A24 2.12668 -0.00002 0.00000 -0.00045 -0.00045 2.12623 A25 2.14682 -0.00001 0.00000 -0.00033 -0.00033 2.14649 A26 1.94821 0.00000 0.00000 0.00006 0.00006 1.94827 A27 1.86860 0.00008 0.00000 0.00871 0.00874 1.87733 A28 2.12661 0.00006 0.00000 0.00148 0.00147 2.12807 A29 2.24527 0.00003 0.00000 0.00303 0.00303 2.24830 D1 -0.01989 0.00001 0.00000 -0.00088 -0.00088 -0.02078 D2 3.13300 0.00002 0.00000 -0.00049 -0.00049 3.13251 D3 3.12367 0.00000 0.00000 -0.00068 -0.00068 3.12299 D4 -0.00662 0.00001 0.00000 -0.00028 -0.00028 -0.00691 D5 -0.00330 0.00000 0.00000 -0.00208 -0.00208 -0.00539 D6 3.13887 -0.00001 0.00000 -0.00152 -0.00152 3.13735 D7 3.13640 0.00001 0.00000 -0.00228 -0.00228 3.13412 D8 -0.00462 0.00000 0.00000 -0.00172 -0.00172 -0.00633 D9 0.02558 -0.00001 0.00000 0.00556 0.00556 0.03114 D10 3.03173 0.00007 0.00000 0.01109 0.01109 3.04283 D11 -3.12685 -0.00001 0.00000 0.00518 0.00518 -3.12167 D12 -0.12070 0.00006 0.00000 0.01071 0.01071 -0.10998 D13 -0.00885 0.00000 0.00000 -0.00717 -0.00717 -0.01601 D14 3.01046 0.00002 0.00000 -0.00768 -0.00768 3.00277 D15 -3.01446 -0.00006 0.00000 -0.01267 -0.01267 -3.02714 D16 0.00484 -0.00004 0.00000 -0.01319 -0.01319 -0.00835 D17 2.88469 0.00005 0.00000 0.00149 0.00149 2.88618 D18 -1.92659 0.00008 0.00000 0.00061 0.00061 -1.92598 D19 -0.09808 -0.00006 0.00000 -0.00354 -0.00354 -0.10162 D20 -0.39605 0.00011 0.00000 0.00711 0.00712 -0.38894 D21 1.07585 0.00015 0.00000 0.00624 0.00624 1.08209 D22 2.90436 0.00001 0.00000 0.00209 0.00209 2.90645 D23 -0.01343 0.00002 0.00000 0.00452 0.00452 -0.00890 D24 -3.13483 0.00001 0.00000 0.00333 0.00333 -3.13150 D25 -3.03419 -0.00002 0.00000 0.00500 0.00500 -3.02919 D26 0.12760 -0.00003 0.00000 0.00380 0.00380 0.13140 D27 -3.04711 -0.00011 0.00000 -0.00287 -0.00287 -3.04999 D28 0.49513 -0.00003 0.00000 -0.00063 -0.00063 0.49450 D29 -0.03142 -0.00009 0.00000 -0.00338 -0.00338 -0.03480 D30 -2.77236 0.00000 0.00000 -0.00113 -0.00113 -2.77349 D31 0.02010 -0.00001 0.00000 0.00014 0.00014 0.02024 D32 -3.12209 -0.00001 0.00000 -0.00044 -0.00044 -3.12253 D33 3.14062 0.00000 0.00000 0.00139 0.00139 -3.14117 D34 -0.00158 0.00000 0.00000 0.00081 0.00081 -0.00077 D35 -1.00473 0.00002 0.00000 0.01873 0.01873 -0.98600 D36 3.11529 0.00009 0.00000 0.01977 0.01977 3.13505 D37 -1.31209 -0.00015 0.00000 -0.03446 -0.03449 -1.34658 D38 -1.79523 -0.00021 0.00000 -0.04059 -0.04056 -1.83579 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.072414 0.001800 NO RMS Displacement 0.011733 0.001200 NO Predicted change in Energy=-1.122748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012639 0.191534 -0.631533 2 6 0 -2.160721 1.154320 -0.206066 3 6 0 -0.916596 0.827368 0.481844 4 6 0 -0.583847 -0.581016 0.670961 5 6 0 -1.535324 -1.571959 0.173387 6 6 0 -2.689961 -1.205926 -0.432301 7 1 0 0.801637 1.683166 1.497148 8 1 0 -3.949124 0.432346 -1.129577 9 1 0 -2.381361 2.212116 -0.354058 10 6 0 -0.017835 1.812005 0.799341 11 6 0 0.636130 -0.972683 1.161191 12 1 0 -1.283398 -2.620423 0.327511 13 1 0 -3.407091 -1.946279 -0.787338 14 1 0 0.917630 -2.016113 1.224544 15 8 0 1.432732 1.218870 -0.567054 16 8 0 3.268957 -0.562801 -0.110795 17 16 0 1.988022 -0.124732 -0.564312 18 1 0 -0.148641 2.837951 0.475683 19 1 0 1.229689 -0.357045 1.829132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354158 0.000000 3 C 2.457090 1.458754 0.000000 4 C 2.862229 2.503417 1.459463 0.000000 5 C 2.437266 2.822712 2.496946 1.461115 0.000000 6 C 1.448001 2.429411 2.848643 2.458336 1.354262 7 H 4.615729 3.457771 2.171534 2.780049 4.220138 8 H 1.087677 2.138342 3.456724 3.948915 3.397261 9 H 2.135007 1.090650 2.182155 3.476106 3.913209 10 C 3.693532 2.456695 1.370433 2.462397 3.761091 11 C 4.228803 3.770399 2.472378 1.371886 2.459695 12 H 3.437607 3.911916 3.470681 2.183234 1.089265 13 H 2.179475 3.391907 3.937830 3.458510 2.136965 14 H 4.875012 4.644839 3.464300 2.149509 2.705399 15 O 4.562993 3.612116 2.602461 2.973023 4.140814 16 O 6.348121 5.695523 4.450016 3.931357 4.917344 17 S 5.011103 4.356189 3.230749 2.889395 3.879772 18 H 4.053633 2.710694 2.152264 3.452083 4.632665 19 H 4.934891 4.233335 2.797241 2.163431 3.444242 6 7 8 9 10 6 C 0.000000 7 H 4.925534 0.000000 8 H 2.180738 5.570814 0.000000 9 H 3.432837 3.719978 2.495374 0.000000 10 C 4.214867 1.084006 4.591211 2.660202 0.000000 11 C 3.695470 2.682125 5.314722 4.641571 2.883244 12 H 2.134605 4.923038 4.306808 5.002349 4.633648 13 H 1.090161 6.008756 2.463490 4.304893 5.303707 14 H 4.051697 3.711122 5.934823 5.590461 3.963632 15 O 4.784809 2.207891 5.468037 3.947052 2.079180 16 O 6.002140 3.703716 7.357236 6.299638 4.155846 17 S 4.803117 2.987578 5.989955 4.959494 3.103862 18 H 4.861655 1.811063 4.775716 2.462759 1.083711 19 H 4.604165 2.110900 6.016410 4.940303 2.705839 11 12 13 14 15 11 C 0.000000 12 H 2.663579 0.000000 13 H 4.592634 2.491472 0.000000 14 H 1.082590 2.452424 4.770299 0.000000 15 O 2.902467 4.787252 5.787105 3.733668 0.000000 16 O 2.952580 5.014963 6.851375 3.069851 2.598894 17 S 2.350318 4.210227 5.698686 2.814795 1.453830 18 H 3.950535 5.577049 5.924659 5.025900 2.491880 19 H 1.085112 3.700453 5.556195 1.793158 2.875142 16 17 18 19 16 O 0.000000 17 S 1.427718 0.000000 18 H 4.856856 3.797948 0.000000 19 H 2.822103 2.521430 3.733580 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 -3.008766 0.271233 -0.597439 2 6 0 -2.128696 1.197310 -0.148436 3 6 0 -0.885511 0.815988 0.512661 4 6 0 -0.585570 -0.605895 0.648003 5 6 0 -1.566653 -1.555121 0.127134 6 6 0 -2.718511 -1.139851 -0.451484 7 1 0 0.864421 1.593164 1.537012 8 1 0 -3.944455 0.552272 -1.075500 9 1 0 -2.324772 2.264745 -0.256383 10 6 0 0.040733 1.766597 0.853982 11 6 0 0.629697 -1.044257 1.109561 12 1 0 -1.339005 -2.614210 0.241166 13 1 0 -3.457573 -1.849478 -0.823862 14 1 0 0.886031 -2.095807 1.132711 15 8 0 1.461056 1.187376 -0.549648 16 8 0 3.257653 -0.653457 -0.178404 17 16 0 1.983000 -0.168562 -0.600914 18 1 0 -0.068265 2.806277 0.568299 19 1 0 1.245606 -0.467354 1.791696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0087480 0.6906752 0.5918692 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 337.2666799248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA_exo_PM6_transitionstate_second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000277 0.000249 0.000368 Ang= 0.06 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) = -0.372393914063E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 0.000023675 0.000070977 -0.000003278 2 6 -0.000050651 0.000011130 -0.000015900 3 6 0.000045187 0.000170836 0.000248455 4 6 0.000221775 -0.000152244 0.000049823 5 6 -0.000066728 -0.000036163 -0.000082276 6 6 0.000059235 -0.000063582 0.000020636 7 1 -0.000078552 -0.000001236 -0.000019173 8 1 0.000003246 -0.000000133 0.000000014 9 1 -0.000002347 -0.000002724 0.000005190 10 6 -0.000064372 -0.000098738 -0.000051387 11 6 -0.000206588 0.000150814 0.000142797 12 1 -0.000008219 0.000001656 0.000012158 13 1 -0.000000712 0.000001736 0.000007556 14 1 0.000047649 0.000039115 -0.000082490 15 8 0.000163032 -0.000282387 0.000007419 16 8 -0.000229959 -0.000017545 0.000173945 17 16 0.000161765 0.000232532 -0.000366636 18 1 -0.000019498 0.000005963 -0.000008467 19 1 0.000002064 -0.000030007 -0.000038384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366636 RMS 0.000112704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264523 RMS 0.000085880 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04097 0.00535 0.00625 0.00822 0.01027 Eigenvalues --- 0.01242 0.01813 0.02030 0.02248 0.02307 Eigenvalues --- 0.02390 0.02636 0.02852 0.03055 0.03169 Eigenvalues --- 0.03766 0.05759 0.07361 0.08182 0.08531 Eigenvalues --- 0.09185 0.10366 0.10690 0.10938 0.11144 Eigenvalues --- 0.11204 0.12724 0.14705 0.14852 0.16317 Eigenvalues --- 0.17328 0.20958 0.25606 0.26219 0.26402 Eigenvalues --- 0.26558 0.27323 0.27444 0.27675 0.28015 Eigenvalues --- 0.34814 0.39568 0.40171 0.43915 0.45935 Eigenvalues --- 0.49812 0.63224 0.65042 0.69796 0.71448 Eigenvalues --- 0.86561 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D30 D17 1 0.70888 0.31573 -0.31047 -0.24843 0.24667 R14 A29 R19 D14 D35 1 0.15798 0.13451 -0.12464 0.11265 0.10346 RFO step: Lambda0=1.678435002D-06 Lambda=-9.30034129D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00435614 RMS(Int)= 0.00001832 Iteration 2 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55899 -0.00002 0.00000 0.00005 0.00005 2.55903 R2 2.73633 0.00009 0.00000 -0.00002 -0.00002 2.73630 R3 2.05541 0.00000 0.00000 -0.00001 -0.00001 2.05540 R4 2.75665 0.00000 0.00000 -0.00010 -0.00010 2.75655 R5 2.06103 0.00000 0.00000 -0.00002 -0.00002 2.06101 R6 2.75799 0.00001 0.00000 -0.00020 -0.00020 2.75778 R7 2.58974 -0.00022 0.00000 0.00025 0.00025 2.58999 R8 2.76111 0.00005 0.00000 -0.00006 -0.00006 2.76104 R9 2.59249 -0.00018 0.00000 0.00001 0.00001 2.59250 R10 2.55918 -0.00003 0.00000 0.00001 0.00001 2.55920 R11 2.05841 0.00000 0.00000 -0.00002 -0.00002 2.05839 R12 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04848 -0.00013 0.00000 -0.00015 -0.00015 2.04832 R14 4.17231 0.00004 0.00000 -0.00252 -0.00252 4.16979 R15 3.92908 0.00020 0.00000 -0.00280 -0.00280 3.92628 R16 2.04792 0.00001 0.00000 0.00012 0.00012 2.04804 R17 2.04580 -0.00003 0.00000 0.00001 0.00001 2.04581 R18 2.05056 -0.00004 0.00000 -0.00005 -0.00005 2.05052 R19 2.74734 -0.00023 0.00000 0.00029 0.00029 2.74763 R20 2.69800 -0.00015 0.00000 0.00029 0.00029 2.69828 A1 2.09757 0.00002 0.00000 0.00003 0.00003 2.09759 A2 2.12718 -0.00001 0.00000 -0.00002 -0.00002 2.12716 A3 2.05844 -0.00001 0.00000 0.00000 0.00000 2.05843 A4 2.12394 -0.00005 0.00000 -0.00009 -0.00009 2.12385 A5 2.11725 0.00003 0.00000 0.00000 0.00000 2.11725 A6 2.04194 0.00003 0.00000 0.00010 0.00010 2.04204 A7 2.06218 0.00005 0.00000 0.00009 0.00009 2.06226 A8 2.10313 0.00014 0.00000 -0.00013 -0.00013 2.10300 A9 2.11040 -0.00019 0.00000 -0.00024 -0.00024 2.11016 A10 2.05091 0.00000 0.00000 0.00010 0.00010 2.05101 A11 2.12299 -0.00016 0.00000 -0.00054 -0.00054 2.12245 A12 2.10268 0.00016 0.00000 0.00039 0.00039 2.10307 A13 2.12258 -0.00004 0.00000 -0.00012 -0.00012 2.12246 A14 2.04206 0.00002 0.00000 0.00004 0.00004 2.04210 A15 2.11838 0.00002 0.00000 0.00007 0.00007 2.11845 A16 2.10875 0.00002 0.00000 0.00003 0.00003 2.10878 A17 2.05332 -0.00001 0.00000 -0.00001 -0.00001 2.05332 A18 2.12111 -0.00001 0.00000 -0.00003 -0.00003 2.12109 A19 2.16460 -0.00012 0.00000 -0.00024 -0.00024 2.16437 A20 1.67129 0.00010 0.00000 0.00185 0.00185 1.67314 A21 2.13157 0.00010 0.00000 -0.00033 -0.00033 2.13124 A22 1.97798 0.00001 0.00000 0.00024 0.00024 1.97822 A23 1.72947 -0.00004 0.00000 0.00025 0.00025 1.72971 A24 2.12623 0.00003 0.00000 0.00013 0.00013 2.12636 A25 2.14649 0.00003 0.00000 0.00005 0.00005 2.14654 A26 1.94827 -0.00002 0.00000 -0.00028 -0.00028 1.94799 A27 1.87733 0.00003 0.00000 -0.00082 -0.00082 1.87651 A28 2.12807 -0.00005 0.00000 0.00024 0.00024 2.12831 A29 2.24830 0.00007 0.00000 -0.00128 -0.00128 2.24702 D1 -0.02078 0.00000 0.00000 0.00027 0.00027 -0.02051 D2 3.13251 -0.00002 0.00000 0.00014 0.00014 3.13266 D3 3.12299 0.00000 0.00000 0.00017 0.00017 3.12316 D4 -0.00691 -0.00001 0.00000 0.00005 0.00005 -0.00686 D5 -0.00539 0.00001 0.00000 0.00073 0.00073 -0.00466 D6 3.13735 0.00000 0.00000 0.00050 0.00050 3.13785 D7 3.13412 0.00000 0.00000 0.00082 0.00082 3.13494 D8 -0.00633 -0.00001 0.00000 0.00059 0.00059 -0.00575 D9 0.03114 -0.00001 0.00000 -0.00193 -0.00193 0.02921 D10 3.04283 -0.00006 0.00000 -0.00439 -0.00439 3.03843 D11 -3.12167 0.00000 0.00000 -0.00181 -0.00181 -3.12348 D12 -0.10998 -0.00004 0.00000 -0.00427 -0.00427 -0.11426 D13 -0.01601 0.00002 0.00000 0.00255 0.00255 -0.01346 D14 3.00277 0.00002 0.00000 0.00219 0.00219 3.00496 D15 -3.02714 0.00004 0.00000 0.00502 0.00502 -3.02212 D16 -0.00835 0.00005 0.00000 0.00466 0.00466 -0.00370 D17 2.88618 0.00000 0.00000 -0.00241 -0.00241 2.88378 D18 -1.92598 0.00001 0.00000 -0.00118 -0.00118 -1.92716 D19 -0.10162 0.00005 0.00000 0.00028 0.00028 -0.10134 D20 -0.38894 -0.00003 0.00000 -0.00492 -0.00492 -0.39385 D21 1.08209 -0.00002 0.00000 -0.00369 -0.00369 1.07840 D22 2.90645 0.00002 0.00000 -0.00223 -0.00223 2.90422 D23 -0.00890 -0.00002 0.00000 -0.00167 -0.00167 -0.01057 D24 -3.13150 0.00000 0.00000 -0.00116 -0.00116 -3.13266 D25 -3.02919 0.00000 0.00000 -0.00124 -0.00124 -3.03043 D26 0.13140 0.00001 0.00000 -0.00074 -0.00074 0.13066 D27 -3.04999 0.00009 0.00000 0.00131 0.00131 -3.04867 D28 0.49450 -0.00002 0.00000 0.00167 0.00167 0.49617 D29 -0.03480 0.00008 0.00000 0.00092 0.00092 -0.03387 D30 -2.77349 -0.00002 0.00000 0.00127 0.00127 -2.77222 D31 0.02024 0.00001 0.00000 0.00001 0.00001 0.02026 D32 -3.12253 0.00001 0.00000 0.00025 0.00025 -3.12228 D33 -3.14117 -0.00001 0.00000 -0.00051 -0.00051 3.14150 D34 -0.00077 -0.00001 0.00000 -0.00027 -0.00027 -0.00104 D35 -0.98600 0.00026 0.00000 -0.00174 -0.00174 -0.98774 D36 3.13505 0.00014 0.00000 -0.00194 -0.00194 3.13311 D37 -1.34658 0.00026 0.00000 0.01439 0.01439 -1.33218 D38 -1.83579 0.00026 0.00000 0.01474 0.01474 -1.82106 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.028607 0.001800 NO RMS Displacement 0.004354 0.001200 NO Predicted change in Energy=-3.810920D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.014070 0.191863 -0.629118 2 6 0 -2.162374 1.154635 -0.203097 3 6 0 -0.916853 0.827389 0.482027 4 6 0 -0.583627 -0.580943 0.669862 5 6 0 -1.534415 -1.571864 0.171029 6 6 0 -2.689875 -1.205674 -0.433008 7 1 0 0.803655 1.683637 1.492908 8 1 0 -3.951539 0.432787 -1.125239 9 1 0 -2.384251 2.212498 -0.348659 10 6 0 -0.016135 1.811721 0.795461 11 6 0 0.636692 -0.971914 1.159804 12 1 0 -1.281531 -2.620366 0.323244 13 1 0 -3.406665 -1.945991 -0.788812 14 1 0 0.919683 -2.015055 1.221357 15 8 0 1.432398 1.216587 -0.569967 16 8 0 3.265823 -0.562496 -0.095656 17 16 0 1.989447 -0.126445 -0.564206 18 1 0 -0.147174 2.837267 0.470423 19 1 0 1.229072 -0.356935 1.829356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354183 0.000000 3 C 2.457002 1.458701 0.000000 4 C 2.862103 2.503344 1.459356 0.000000 5 C 2.437283 2.822783 2.496901 1.461081 0.000000 6 C 1.447990 2.429440 2.848551 2.458229 1.354269 7 H 4.615561 3.457398 2.171448 2.780338 4.220453 8 H 1.087671 2.138346 3.456636 3.948780 3.397267 9 H 2.135016 1.090638 2.182160 3.476052 3.913271 10 C 3.693370 2.456669 1.370563 2.462247 3.760816 11 C 4.228792 3.770210 2.471917 1.371890 2.459944 12 H 3.437632 3.911975 3.470621 2.183222 1.089254 13 H 2.179462 3.391933 3.937744 3.458414 2.136957 14 H 4.875363 4.644899 3.463952 2.149597 2.705957 15 O 4.563401 3.613975 2.603295 2.971976 4.138419 16 O 6.347495 5.694331 4.445253 3.924873 4.912457 17 S 5.014052 4.359952 3.232798 2.889672 3.879100 18 H 4.052930 2.710334 2.152244 3.451728 4.631902 19 H 4.934524 4.232920 2.796947 2.163442 3.444265 6 7 8 9 10 6 C 0.000000 7 H 4.925649 0.000000 8 H 2.180719 5.570564 0.000000 9 H 3.432845 3.719382 2.495364 0.000000 10 C 4.214581 1.083924 4.591073 2.660377 0.000000 11 C 3.695638 2.681564 5.314741 4.641340 2.882282 12 H 2.134643 4.923470 4.306830 5.002401 4.633315 13 H 1.090162 6.008930 2.463464 4.304892 5.303396 14 H 4.052275 3.710462 5.935255 5.590450 3.962494 15 O 4.783225 2.206559 5.468952 3.950648 2.077697 16 O 5.999818 3.692008 7.358052 6.299836 4.147558 17 S 4.803957 2.985669 5.993564 4.964509 3.102828 18 H 4.860750 1.811191 4.775024 2.462873 1.083774 19 H 4.603997 2.111425 6.015980 4.939821 2.706021 11 12 13 14 15 11 C 0.000000 12 H 2.663983 0.000000 13 H 4.592893 2.491514 0.000000 14 H 1.082597 2.453233 4.771041 0.000000 15 O 2.900826 4.783873 5.785008 3.730312 0.000000 16 O 2.942131 5.008866 6.849570 3.057585 2.598375 17 S 2.348825 4.207910 5.699054 2.810601 1.453985 18 H 3.949627 5.576216 5.923640 5.024651 2.490796 19 H 1.085086 3.700624 5.556074 1.792971 2.876467 16 17 18 19 16 O 0.000000 17 S 1.427870 0.000000 18 H 4.850503 3.797262 0.000000 19 H 2.810032 2.521991 3.734124 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 -3.010833 0.270840 -0.592705 2 6 0 -2.130970 1.197049 -0.143497 3 6 0 -0.885619 0.815713 0.513384 4 6 0 -0.584435 -0.606017 0.646384 5 6 0 -1.564911 -1.555361 0.124685 6 6 0 -2.718315 -1.140191 -0.450933 7 1 0 0.867176 1.593695 1.532031 8 1 0 -3.948070 0.551774 -1.067775 9 1 0 -2.328843 2.264460 -0.248232 10 6 0 0.042420 1.766358 0.850227 11 6 0 0.631834 -1.043373 1.106267 12 1 0 -1.335735 -2.614399 0.236004 13 1 0 -3.457080 -1.849900 -0.823750 14 1 0 0.890147 -2.094501 1.126795 15 8 0 1.459581 1.186559 -0.554162 16 8 0 3.254858 -0.651648 -0.167477 17 16 0 1.983905 -0.168692 -0.603649 18 1 0 -0.067589 2.805797 0.563820 19 1 0 1.246961 -0.467245 1.789720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112905 0.6908687 0.5919301 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 337.3148577933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA_exo_PM6_transitionstate_second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 -0.000143 -0.000137 Ang= 0.02 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) = -0.372772642953E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-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 0.000001470 0.000011553 0.000000742 2 6 -0.000004681 -0.000003674 -0.000011089 3 6 0.000014162 0.000044488 0.000013339 4 6 0.000041207 -0.000013530 0.000019306 5 6 -0.000011594 -0.000004303 -0.000004166 6 6 0.000008961 -0.000007984 0.000000742 7 1 -0.000009888 0.000007363 0.000013759 8 1 0.000000067 0.000000239 -0.000000005 9 1 -0.000001109 0.000000079 0.000001386 10 6 -0.000013917 -0.000031008 0.000007020 11 6 -0.000034443 -0.000005079 -0.000011055 12 1 -0.000002143 -0.000000198 0.000004081 13 1 -0.000000476 -0.000000410 0.000000666 14 1 0.000001726 0.000001719 -0.000002830 15 8 0.000009585 -0.000030867 -0.000017429 16 8 0.000002656 0.000004664 -0.000000033 17 16 -0.000012013 0.000036151 0.000008337 18 1 0.000007302 -0.000006102 -0.000013404 19 1 0.000003127 -0.000003102 -0.000009367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044488 RMS 0.000014152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041252 RMS 0.000011151 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03828 0.00540 0.00673 0.00821 0.01038 Eigenvalues --- 0.01258 0.01813 0.02030 0.02249 0.02310 Eigenvalues --- 0.02415 0.02687 0.02872 0.03055 0.03227 Eigenvalues --- 0.03853 0.05786 0.07404 0.08202 0.08565 Eigenvalues --- 0.09193 0.10367 0.10691 0.10938 0.11144 Eigenvalues --- 0.11205 0.12735 0.14705 0.14854 0.16317 Eigenvalues --- 0.17334 0.21003 0.25625 0.26219 0.26402 Eigenvalues --- 0.26561 0.27323 0.27444 0.27677 0.28015 Eigenvalues --- 0.34910 0.39569 0.40187 0.43946 0.45953 Eigenvalues --- 0.49808 0.63219 0.65042 0.69800 0.71448 Eigenvalues --- 0.86632 Eigenvectors required to have negative eigenvalues: R15 D20 D28 D17 D30 1 0.70460 0.32231 -0.31261 0.24893 -0.24792 R14 A29 D14 R19 D22 1 0.15599 0.13299 0.12406 -0.12112 0.10525 RFO step: Lambda0=3.534351666D-10 Lambda=-1.03157902D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043226 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55903 -0.00001 0.00000 -0.00002 -0.00002 2.55902 R2 2.73630 0.00000 0.00000 0.00003 0.00003 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75655 0.00001 0.00000 0.00002 0.00002 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75778 0.00003 0.00000 0.00007 0.00007 2.75785 R7 2.58999 -0.00003 0.00000 -0.00006 -0.00006 2.58993 R8 2.76104 0.00001 0.00000 0.00005 0.00005 2.76109 R9 2.59250 -0.00003 0.00000 -0.00008 -0.00008 2.59241 R10 2.55920 -0.00001 0.00000 -0.00002 -0.00002 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04832 0.00000 0.00000 -0.00002 -0.00002 2.04830 R14 4.16979 0.00000 0.00000 0.00160 0.00160 4.17140 R15 3.92628 0.00000 0.00000 0.00012 0.00012 3.92640 R16 2.04804 0.00000 0.00000 0.00001 0.00001 2.04804 R17 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 R18 2.05052 -0.00001 0.00000 -0.00003 -0.00003 2.05049 R19 2.74763 -0.00004 0.00000 -0.00010 -0.00010 2.74753 R20 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A3 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A4 2.12385 0.00001 0.00000 0.00002 0.00002 2.12386 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04204 0.00000 0.00000 -0.00002 -0.00002 2.04202 A7 2.06226 -0.00001 0.00000 -0.00001 -0.00001 2.06225 A8 2.10300 -0.00002 0.00000 0.00001 0.00001 2.10301 A9 2.11016 0.00003 0.00000 -0.00001 -0.00001 2.11015 A10 2.05101 0.00000 0.00000 -0.00003 -0.00003 2.05097 A11 2.12245 0.00002 0.00000 0.00008 0.00008 2.12253 A12 2.10307 -0.00002 0.00000 -0.00005 -0.00005 2.10302 A13 2.12246 0.00000 0.00000 0.00002 0.00002 2.12249 A14 2.04210 0.00000 0.00000 -0.00002 -0.00002 2.04208 A15 2.11845 0.00000 0.00000 0.00000 0.00000 2.11845 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A18 2.12109 0.00000 0.00000 0.00001 0.00001 2.12109 A19 2.16437 0.00001 0.00000 0.00001 0.00001 2.16438 A20 1.67314 0.00003 0.00000 -0.00021 -0.00021 1.67294 A21 2.13124 -0.00001 0.00000 0.00000 0.00000 2.13124 A22 1.97822 0.00000 0.00000 -0.00002 -0.00002 1.97820 A23 1.72971 -0.00002 0.00000 -0.00052 -0.00052 1.72920 A24 2.12636 0.00000 0.00000 0.00003 0.00003 2.12639 A25 2.14654 0.00001 0.00000 0.00009 0.00009 2.14664 A26 1.94799 0.00000 0.00000 -0.00001 -0.00001 1.94798 A27 1.87651 0.00000 0.00000 -0.00060 -0.00059 1.87592 A28 2.12831 0.00000 0.00000 -0.00026 -0.00026 2.12805 A29 2.24702 -0.00001 0.00000 -0.00007 -0.00007 2.24695 D1 -0.02051 0.00000 0.00000 0.00006 0.00006 -0.02045 D2 3.13266 0.00000 0.00000 0.00014 0.00014 3.13280 D3 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 D4 -0.00686 0.00000 0.00000 0.00008 0.00008 -0.00678 D5 -0.00466 0.00000 0.00000 -0.00006 -0.00006 -0.00472 D6 3.13785 0.00000 0.00000 -0.00010 -0.00010 3.13774 D7 3.13494 0.00000 0.00000 0.00000 0.00000 3.13494 D8 -0.00575 0.00000 0.00000 -0.00004 -0.00004 -0.00579 D9 0.02921 0.00000 0.00000 0.00010 0.00011 0.02932 D10 3.03843 0.00001 0.00000 -0.00003 -0.00003 3.03840 D11 -3.12348 0.00000 0.00000 0.00003 0.00003 -3.12345 D12 -0.11426 0.00000 0.00000 -0.00011 -0.00011 -0.11436 D13 -0.01346 -0.00001 0.00000 -0.00027 -0.00027 -0.01373 D14 3.00496 -0.00001 0.00000 -0.00032 -0.00032 3.00464 D15 -3.02212 0.00000 0.00000 -0.00013 -0.00013 -3.02225 D16 -0.00370 -0.00001 0.00000 -0.00019 -0.00019 -0.00388 D17 2.88378 -0.00001 0.00000 -0.00022 -0.00022 2.88355 D18 -1.92716 0.00001 0.00000 0.00059 0.00059 -1.92657 D19 -0.10134 -0.00001 0.00000 -0.00018 -0.00018 -0.10152 D20 -0.39385 -0.00001 0.00000 -0.00036 -0.00036 -0.39422 D21 1.07840 0.00001 0.00000 0.00045 0.00045 1.07885 D22 2.90422 -0.00001 0.00000 -0.00032 -0.00032 2.90390 D23 -0.01057 0.00001 0.00000 0.00028 0.00028 -0.01029 D24 -3.13266 0.00000 0.00000 0.00027 0.00027 -3.13240 D25 -3.03043 0.00001 0.00000 0.00032 0.00032 -3.03011 D26 0.13066 0.00001 0.00000 0.00031 0.00031 0.13097 D27 -3.04867 0.00001 0.00000 0.00023 0.00023 -3.04845 D28 0.49617 0.00000 0.00000 -0.00013 -0.00013 0.49604 D29 -0.03387 0.00000 0.00000 0.00017 0.00017 -0.03370 D30 -2.77222 -0.00001 0.00000 -0.00018 -0.00018 -2.77240 D31 0.02026 0.00000 0.00000 -0.00011 -0.00011 0.02014 D32 -3.12228 0.00000 0.00000 -0.00007 -0.00007 -3.12235 D33 3.14150 0.00000 0.00000 -0.00010 -0.00010 3.14140 D34 -0.00104 0.00000 0.00000 -0.00006 -0.00006 -0.00110 D35 -0.98774 -0.00002 0.00000 -0.00120 -0.00120 -0.98894 D36 3.13311 -0.00001 0.00000 -0.00103 -0.00103 3.13209 D37 -1.33218 0.00000 0.00000 0.00041 0.00041 -1.33178 D38 -1.82106 0.00000 0.00000 0.00091 0.00091 -1.82014 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002379 0.001800 NO RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-5.140215D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.013971 0.191921 -0.629238 2 6 0 -2.162235 1.154626 -0.203178 3 6 0 -0.916815 0.827321 0.482127 4 6 0 -0.583669 -0.581064 0.669985 5 6 0 -1.534636 -1.571913 0.171273 6 6 0 -2.689974 -1.205649 -0.432925 7 1 0 0.803524 1.683541 1.493255 8 1 0 -3.951356 0.432900 -1.125488 9 1 0 -2.384022 2.212504 -0.348771 10 6 0 -0.016051 1.811565 0.795560 11 6 0 0.636629 -0.972205 1.159721 12 1 0 -1.281949 -2.620428 0.323724 13 1 0 -3.406844 -1.945908 -0.788685 14 1 0 0.919567 -2.015368 1.221072 15 8 0 1.431868 1.216529 -0.570656 16 8 0 3.266141 -0.561237 -0.095217 17 16 0 1.989586 -0.126162 -0.564185 18 1 0 -0.146865 2.837064 0.470270 19 1 0 1.229333 -0.357337 1.829064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354172 0.000000 3 C 2.457016 1.458712 0.000000 4 C 2.862141 2.503379 1.459393 0.000000 5 C 2.437285 2.822784 2.496930 1.461107 0.000000 6 C 1.448003 2.429442 2.848575 2.458259 1.354256 7 H 4.615536 3.457363 2.171419 2.780380 4.220499 8 H 1.087670 2.138340 3.456650 3.948818 3.397264 9 H 2.135007 1.090639 2.182159 3.476084 3.913275 10 C 3.693348 2.456654 1.370530 2.462242 3.760819 11 C 4.228763 3.770218 2.471967 1.371845 2.459892 12 H 3.437636 3.911977 3.470647 2.183231 1.089255 13 H 2.179469 3.391929 3.937767 3.458444 2.136950 14 H 4.875294 4.644874 3.463989 2.149568 2.705891 15 O 4.562755 3.613371 2.603103 2.972022 4.138358 16 O 6.347616 5.694130 4.445058 3.925170 4.913242 17 S 5.014079 4.359859 3.232811 2.889940 3.879592 18 H 4.052900 2.710322 2.152215 3.451707 4.631888 19 H 4.934629 4.233057 2.797071 2.163445 3.444269 6 7 8 9 10 6 C 0.000000 7 H 4.925659 0.000000 8 H 2.180727 5.570530 0.000000 9 H 3.432850 3.719316 2.495359 0.000000 10 C 4.214572 1.083916 4.591053 2.660363 0.000000 11 C 3.695579 2.681807 5.314707 4.641364 2.882357 12 H 2.134632 4.923530 4.306828 5.002405 4.633324 13 H 1.090162 6.008939 2.463464 4.304891 5.303387 14 H 4.052177 3.710724 5.935171 5.590439 3.962557 15 O 4.782833 2.207407 5.468182 3.949964 2.077759 16 O 6.000385 3.691443 7.358127 6.299387 4.146862 17 S 4.804248 2.985771 5.993530 4.964294 3.102624 18 H 4.860729 1.811174 4.774998 2.462880 1.083777 19 H 4.604041 2.111697 6.016094 4.939978 2.706151 11 12 13 14 15 11 C 0.000000 12 H 2.663920 0.000000 13 H 4.592827 2.491508 0.000000 14 H 1.082592 2.453162 4.770931 0.000000 15 O 2.901236 4.784031 5.784607 3.730669 0.000000 16 O 2.942465 5.010080 6.850325 3.058353 2.598279 17 S 2.349071 4.208645 5.699416 2.810904 1.453929 18 H 3.949650 5.576209 5.923618 5.024646 2.490392 19 H 1.085072 3.700563 5.556106 1.792951 2.876931 16 17 18 19 16 O 0.000000 17 S 1.427870 0.000000 18 H 4.849415 3.796739 0.000000 19 H 2.809452 2.521719 3.734225 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 -3.010703 0.271452 -0.592715 2 6 0 -2.130648 1.197315 -0.143201 3 6 0 -0.885451 0.815519 0.513729 4 6 0 -0.584573 -0.606353 0.646318 5 6 0 -1.565383 -1.555309 0.124468 6 6 0 -2.718605 -1.139703 -0.451170 7 1 0 0.867314 1.592878 1.532841 8 1 0 -3.947817 0.552738 -1.067818 9 1 0 -2.328262 2.264804 -0.247643 10 6 0 0.042787 1.765824 0.850845 11 6 0 0.631602 -1.044204 1.105844 12 1 0 -1.336570 -2.614435 0.235703 13 1 0 -3.457567 -1.849123 -0.824146 14 1 0 0.889692 -2.095391 1.125848 15 8 0 1.459219 1.186365 -0.554512 16 8 0 3.255101 -0.650993 -0.167240 17 16 0 1.984012 -0.168657 -0.603701 18 1 0 -0.066837 2.805323 0.564497 19 1 0 1.247148 -0.468492 1.789247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114015 0.6908300 0.5919284 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 337.3140776378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA_exo_PM6_transitionstate_second.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000142 -0.000001 0.000040 Ang= -0.02 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) = -0.372777296997E-02 A.U. after 12 cycles NFock= 11 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 0.000000303 0.000004339 0.000001894 2 6 -0.000003264 -0.000000498 -0.000004612 3 6 0.000009546 0.000010055 0.000008426 4 6 0.000008796 -0.000006302 0.000005309 5 6 -0.000003203 -0.000001252 -0.000002093 6 6 0.000003729 -0.000002886 -0.000000493 7 1 0.000001951 -0.000000822 -0.000005531 8 1 0.000000337 0.000000032 -0.000000717 9 1 0.000000729 0.000000051 -0.000001289 10 6 -0.000013696 -0.000004598 0.000003680 11 6 -0.000007825 0.000003437 -0.000001863 12 1 -0.000001269 0.000000013 0.000002304 13 1 -0.000000454 -0.000000051 0.000000838 14 1 0.000000314 0.000000112 -0.000001437 15 8 0.000004472 -0.000008410 0.000011096 16 8 -0.000002495 0.000000004 0.000002141 17 16 0.000003022 0.000009140 -0.000016862 18 1 0.000000392 -0.000001517 -0.000004102 19 1 -0.000001385 -0.000000845 0.000003313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016862 RMS 0.000005101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018481 RMS 0.000004810 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03753 0.00542 0.00687 0.00812 0.01044 Eigenvalues --- 0.01381 0.01813 0.02022 0.02249 0.02315 Eigenvalues --- 0.02426 0.02704 0.02881 0.03055 0.03222 Eigenvalues --- 0.03856 0.05801 0.07429 0.08205 0.08581 Eigenvalues --- 0.09198 0.10367 0.10691 0.10938 0.11144 Eigenvalues --- 0.11205 0.12756 0.14705 0.14854 0.16319 Eigenvalues --- 0.17350 0.21058 0.25636 0.26219 0.26402 Eigenvalues --- 0.26565 0.27323 0.27444 0.27675 0.28015 Eigenvalues --- 0.34808 0.39571 0.40202 0.43943 0.45901 Eigenvalues --- 0.49806 0.63204 0.65042 0.69804 0.71446 Eigenvalues --- 0.86670 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D30 D17 1 0.70766 -0.31553 0.31151 -0.25110 0.24083 R14 A29 D14 R19 D22 1 0.19493 0.13014 0.12347 -0.12119 0.09820 RFO step: Lambda0=2.438571262D-09 Lambda=-1.31890319D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015756 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75785 0.00001 0.00000 0.00000 0.00000 2.75785 R7 2.58993 -0.00001 0.00000 0.00000 0.00000 2.58993 R8 2.76109 0.00000 0.00000 0.00000 0.00000 2.76109 R9 2.59241 -0.00001 0.00000 0.00000 0.00000 2.59241 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04830 0.00000 0.00000 0.00000 0.00000 2.04831 R14 4.17140 0.00000 0.00000 -0.00017 -0.00017 4.17123 R15 3.92640 0.00001 0.00000 -0.00015 -0.00015 3.92624 R16 2.04804 0.00000 0.00000 0.00000 0.00000 2.04804 R17 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R18 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R19 2.74753 -0.00001 0.00000 0.00001 0.00001 2.74753 R20 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12386 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10301 0.00000 0.00000 -0.00001 -0.00001 2.10300 A9 2.11015 0.00001 0.00000 0.00001 0.00001 2.11015 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A12 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A13 2.12249 0.00000 0.00000 0.00000 0.00000 2.12248 A14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A15 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A20 1.67294 0.00002 0.00000 0.00001 0.00001 1.67295 A21 2.13124 0.00000 0.00000 -0.00001 -0.00001 2.13123 A22 1.97820 0.00000 0.00000 0.00002 0.00002 1.97821 A23 1.72920 -0.00002 0.00000 -0.00003 -0.00003 1.72916 A24 2.12639 0.00000 0.00000 0.00000 0.00000 2.12639 A25 2.14664 0.00000 0.00000 -0.00001 -0.00001 2.14663 A26 1.94798 0.00000 0.00000 0.00000 0.00000 1.94798 A27 1.87592 0.00002 0.00000 0.00020 0.00020 1.87612 A28 2.12805 0.00002 0.00000 0.00016 0.00016 2.12821 A29 2.24695 0.00000 0.00000 0.00001 0.00001 2.24695 D1 -0.02045 0.00000 0.00000 0.00003 0.00003 -0.02042 D2 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D3 3.12316 0.00000 0.00000 0.00003 0.00003 3.12320 D4 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00677 D5 -0.00472 0.00000 0.00000 -0.00009 -0.00009 -0.00481 D6 3.13774 0.00000 0.00000 -0.00011 -0.00011 3.13763 D7 3.13494 0.00000 0.00000 -0.00009 -0.00009 3.13484 D8 -0.00579 0.00000 0.00000 -0.00012 -0.00012 -0.00590 D9 0.02932 0.00000 0.00000 0.00013 0.00013 0.02945 D10 3.03840 0.00000 0.00000 0.00008 0.00008 3.03848 D11 -3.12345 0.00000 0.00000 0.00015 0.00015 -3.12330 D12 -0.11436 0.00000 0.00000 0.00010 0.00010 -0.11426 D13 -0.01373 0.00000 0.00000 -0.00022 -0.00022 -0.01395 D14 3.00464 0.00000 0.00000 -0.00022 -0.00022 3.00442 D15 -3.02225 0.00000 0.00000 -0.00017 -0.00017 -3.02242 D16 -0.00388 0.00000 0.00000 -0.00017 -0.00017 -0.00405 D17 2.88355 0.00000 0.00000 0.00011 0.00011 2.88366 D18 -1.92657 0.00001 0.00000 0.00009 0.00009 -1.92648 D19 -0.10152 0.00000 0.00000 0.00006 0.00006 -0.10146 D20 -0.39422 0.00000 0.00000 0.00005 0.00005 -0.39416 D21 1.07885 0.00001 0.00000 0.00004 0.00004 1.07889 D22 2.90390 0.00000 0.00000 0.00000 0.00000 2.90390 D23 -0.01029 0.00000 0.00000 0.00017 0.00017 -0.01013 D24 -3.13240 0.00000 0.00000 0.00020 0.00020 -3.13219 D25 -3.03011 0.00000 0.00000 0.00017 0.00017 -3.02994 D26 0.13097 0.00000 0.00000 0.00020 0.00020 0.13118 D27 -3.04845 0.00000 0.00000 0.00007 0.00007 -3.04837 D28 0.49604 0.00000 0.00000 0.00010 0.00010 0.49614 D29 -0.03370 0.00000 0.00000 0.00007 0.00007 -0.03363 D30 -2.77240 0.00000 0.00000 0.00010 0.00010 -2.77230 D31 0.02014 0.00000 0.00000 -0.00002 -0.00002 0.02013 D32 -3.12235 0.00000 0.00000 0.00001 0.00001 -3.12234 D33 3.14140 0.00000 0.00000 -0.00005 -0.00005 3.14135 D34 -0.00110 0.00000 0.00000 -0.00002 -0.00002 -0.00113 D35 -0.98894 0.00000 0.00000 0.00020 0.00020 -0.98874 D36 3.13209 0.00000 0.00000 0.00021 0.00021 3.13230 D37 -1.33178 0.00000 0.00000 0.00007 0.00007 -1.33171 D38 -1.82014 0.00000 0.00000 -0.00003 -0.00003 -1.82017 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000549 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-5.375226D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(7,15) 2.2074 -DE/DX = 0.0 ! ! R15 R(10,15) 2.0778 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0851 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1832 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8776 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9391 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6885 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3093 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.999 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1584 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4935 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9024 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5121 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6123 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4941 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6095 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0024 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3784 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6459 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5296 -DE/DX = 0.0 ! ! A19 A(3,10,7) 124.01 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.8523 -DE/DX = 0.0 ! ! A21 A(3,10,18) 122.1109 -DE/DX = 0.0 ! ! A22 A(7,10,18) 113.3423 -DE/DX = 0.0 ! ! A23 A(15,10,18) 99.0756 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.8332 -DE/DX = 0.0 ! ! A25 A(4,11,19) 122.9933 -DE/DX = 0.0 ! ! A26 A(14,11,19) 111.6111 -DE/DX = 0.0 ! ! A27 A(7,15,17) 107.4821 -DE/DX = 0.0 ! ! A28 A(10,15,17) 121.9284 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.7405 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1715 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.4961 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.944 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3884 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2704 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7793 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6186 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3316 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6797 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.0876 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.9605 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5525 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7867 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1531 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1622 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2224 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.2153 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -110.3843 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -5.8164 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -22.5869 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 61.8135 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 166.3814 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5899 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.4731 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.6125 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.5043 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -174.6631 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 28.4211 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.9311 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -158.8469 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1542 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.8975 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9887 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.063 -DE/DX = 0.0 ! ! D35 D(3,10,15,17) -56.6622 -DE/DX = 0.0 ! ! D36 D(18,10,15,17) 179.4553 -DE/DX = 0.0 ! ! D37 D(7,15,17,16) -76.3054 -DE/DX = 0.0 ! ! D38 D(10,15,17,16) -104.2865 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.013971 0.191921 -0.629238 2 6 0 -2.162235 1.154626 -0.203178 3 6 0 -0.916815 0.827321 0.482127 4 6 0 -0.583669 -0.581064 0.669985 5 6 0 -1.534636 -1.571913 0.171273 6 6 0 -2.689974 -1.205649 -0.432925 7 1 0 0.803524 1.683541 1.493255 8 1 0 -3.951356 0.432900 -1.125488 9 1 0 -2.384022 2.212504 -0.348771 10 6 0 -0.016051 1.811565 0.795560 11 6 0 0.636629 -0.972205 1.159721 12 1 0 -1.281949 -2.620428 0.323724 13 1 0 -3.406844 -1.945908 -0.788685 14 1 0 0.919567 -2.015368 1.221072 15 8 0 1.431868 1.216529 -0.570656 16 8 0 3.266141 -0.561237 -0.095217 17 16 0 1.989586 -0.126162 -0.564185 18 1 0 -0.146865 2.837064 0.470270 19 1 0 1.229333 -0.357337 1.829064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354172 0.000000 3 C 2.457016 1.458712 0.000000 4 C 2.862141 2.503379 1.459393 0.000000 5 C 2.437285 2.822784 2.496930 1.461107 0.000000 6 C 1.448003 2.429442 2.848575 2.458259 1.354256 7 H 4.615536 3.457363 2.171419 2.780380 4.220499 8 H 1.087670 2.138340 3.456650 3.948818 3.397264 9 H 2.135007 1.090639 2.182159 3.476084 3.913275 10 C 3.693348 2.456654 1.370530 2.462242 3.760819 11 C 4.228763 3.770218 2.471967 1.371845 2.459892 12 H 3.437636 3.911977 3.470647 2.183231 1.089255 13 H 2.179469 3.391929 3.937767 3.458444 2.136950 14 H 4.875294 4.644874 3.463989 2.149568 2.705891 15 O 4.562755 3.613371 2.603103 2.972022 4.138358 16 O 6.347616 5.694130 4.445058 3.925170 4.913242 17 S 5.014079 4.359859 3.232811 2.889940 3.879592 18 H 4.052900 2.710322 2.152215 3.451707 4.631888 19 H 4.934629 4.233057 2.797071 2.163445 3.444269 6 7 8 9 10 6 C 0.000000 7 H 4.925659 0.000000 8 H 2.180727 5.570530 0.000000 9 H 3.432850 3.719316 2.495359 0.000000 10 C 4.214572 1.083916 4.591053 2.660363 0.000000 11 C 3.695579 2.681807 5.314707 4.641364 2.882357 12 H 2.134632 4.923530 4.306828 5.002405 4.633324 13 H 1.090162 6.008939 2.463464 4.304891 5.303387 14 H 4.052177 3.710724 5.935171 5.590439 3.962557 15 O 4.782833 2.207407 5.468182 3.949964 2.077759 16 O 6.000385 3.691443 7.358127 6.299387 4.146862 17 S 4.804248 2.985771 5.993530 4.964294 3.102624 18 H 4.860729 1.811174 4.774998 2.462880 1.083777 19 H 4.604041 2.111697 6.016094 4.939978 2.706151 11 12 13 14 15 11 C 0.000000 12 H 2.663920 0.000000 13 H 4.592827 2.491508 0.000000 14 H 1.082592 2.453162 4.770931 0.000000 15 O 2.901236 4.784031 5.784607 3.730669 0.000000 16 O 2.942465 5.010080 6.850325 3.058353 2.598279 17 S 2.349071 4.208645 5.699416 2.810904 1.453929 18 H 3.949650 5.576209 5.923618 5.024646 2.490392 19 H 1.085072 3.700563 5.556106 1.792951 2.876931 16 17 18 19 16 O 0.000000 17 S 1.427870 0.000000 18 H 4.849415 3.796739 0.000000 19 H 2.809452 2.521719 3.734225 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 -3.010703 0.271452 -0.592715 2 6 0 -2.130648 1.197315 -0.143201 3 6 0 -0.885451 0.815519 0.513729 4 6 0 -0.584573 -0.606353 0.646318 5 6 0 -1.565383 -1.555309 0.124468 6 6 0 -2.718605 -1.139703 -0.451170 7 1 0 0.867314 1.592878 1.532841 8 1 0 -3.947817 0.552738 -1.067818 9 1 0 -2.328262 2.264804 -0.247643 10 6 0 0.042787 1.765824 0.850845 11 6 0 0.631602 -1.044204 1.105844 12 1 0 -1.336570 -2.614435 0.235703 13 1 0 -3.457567 -1.849123 -0.824146 14 1 0 0.889692 -2.095391 1.125848 15 8 0 1.459219 1.186365 -0.554512 16 8 0 3.255101 -0.650993 -0.167240 17 16 0 1.984012 -0.168657 -0.603701 18 1 0 -0.066837 2.805323 0.564497 19 1 0 1.247148 -0.468492 1.789247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114015 0.6908300 0.5919284 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -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 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02283 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99244 1 1 C 1S 0.00692 0.28451 -0.16335 0.35600 0.19449 2 1PX 0.00475 0.10054 -0.04687 0.03779 0.05231 3 1PY -0.00079 -0.01982 0.01452 -0.06049 0.13278 4 1PZ 0.00206 0.05060 -0.02432 0.01930 0.02719 5 2 C 1S 0.01234 0.31334 -0.14632 0.12579 0.39193 6 1PX 0.00714 0.03506 0.00818 -0.14047 0.02510 7 1PY -0.00487 -0.10197 0.05333 -0.09072 0.00509 8 1PZ 0.00258 0.01686 0.00183 -0.06990 0.01299 9 3 C 1S 0.04703 0.38665 -0.09376 -0.29618 0.27749 10 1PX 0.02075 -0.01404 0.05369 -0.17129 -0.05060 11 1PY -0.01160 -0.05884 0.02783 -0.02850 0.20611 12 1PZ 0.00198 -0.02345 0.01596 -0.07351 -0.03550 13 4 C 1S 0.06749 0.38696 -0.10596 -0.27096 -0.31977 14 1PX 0.02935 -0.04240 0.05033 -0.15111 -0.04395 15 1PY 0.00787 0.04434 0.00588 -0.07189 0.19087 16 1PZ -0.00164 -0.03435 0.01764 -0.06426 -0.00616 17 5 C 1S 0.02044 0.31356 -0.15225 0.15298 -0.36897 18 1PX 0.01010 -0.00937 0.02581 -0.16207 -0.04614 19 1PY 0.00878 0.11234 -0.04609 0.01498 -0.01341 20 1PZ 0.00328 -0.00475 0.01081 -0.07968 -0.02224 21 6 C 1S 0.00815 0.29043 -0.16785 0.37550 -0.14895 22 1PX 0.00532 0.08267 -0.03731 0.01593 -0.09564 23 1PY 0.00230 0.06405 -0.03370 0.06207 0.10132 24 1PZ 0.00229 0.04144 -0.01940 0.00852 -0.04708 25 7 H 1S 0.03051 0.07830 0.01718 -0.15475 0.09023 26 8 H 1S 0.00115 0.08087 -0.05036 0.13530 0.07826 27 9 H 1S 0.00348 0.09744 -0.04400 0.02716 0.18068 28 10 C 1S 0.03903 0.20249 0.00422 -0.35192 0.29785 29 1PX 0.00704 -0.05693 0.03668 0.04904 -0.08987 30 1PY -0.02376 -0.08028 0.00042 0.08844 -0.01654 31 1PZ -0.00396 -0.02785 -0.00590 0.00471 -0.03657 32 11 C 1S 0.09247 0.17712 -0.02935 -0.29957 -0.30791 33 1PX 0.01508 -0.09345 0.01912 0.07320 0.10420 34 1PY 0.02790 0.04497 0.00930 -0.06394 0.01431 35 1PZ -0.02721 -0.03526 0.00458 0.01838 0.03990 36 12 H 1S 0.00777 0.09561 -0.04688 0.04017 -0.16974 37 13 H 1S 0.00148 0.08377 -0.05252 0.14489 -0.06087 38 14 H 1S 0.03372 0.05444 -0.01882 -0.10070 -0.13832 39 15 O 1S 0.40301 0.17219 0.59209 0.15133 0.03337 40 1PX 0.10525 -0.01915 0.04837 0.06492 -0.01663 41 1PY -0.21445 -0.04575 -0.17579 -0.05215 0.01445 42 1PZ 0.01643 0.01605 -0.00715 -0.04661 0.01549 43 16 O 1S 0.47652 -0.24398 -0.49704 -0.03435 0.04952 44 1PX -0.23623 0.07412 0.13658 0.01028 -0.00386 45 1PY 0.11703 -0.02567 -0.02511 0.01212 0.00986 46 1PZ -0.06836 0.03243 0.05105 -0.00948 -0.00913 47 17 S 1S 0.62414 -0.03483 0.04120 0.03669 -0.00784 48 1PX 0.15321 -0.15556 -0.28721 0.00748 0.03909 49 1PY 0.12476 0.09532 0.32008 0.08972 0.01915 50 1PZ 0.11725 -0.01008 -0.05785 -0.04707 -0.01498 51 1D 0 -0.05504 0.00333 -0.01129 -0.01131 -0.00327 52 1D+1 0.02969 -0.01633 -0.02716 0.00321 0.00484 53 1D-1 -0.01118 0.00663 0.01357 0.00004 0.00207 54 1D+2 0.00547 -0.02478 -0.07263 -0.01773 0.00298 55 1D-2 -0.07478 0.00615 -0.00820 -0.01074 -0.00621 56 18 H 1S 0.00919 0.06774 0.00091 -0.12343 0.14049 57 19 H 1S 0.05520 0.06382 -0.00560 -0.13608 -0.09487 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 1 1 C 1S -0.25341 0.30965 0.09794 -0.16778 0.18872 2 1PX -0.03504 -0.12678 -0.06209 0.05790 -0.07497 3 1PY -0.20857 -0.13700 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0.17029 -0.11658 0.12764 24 1PZ 0.04251 -0.09415 -0.07203 -0.00371 0.02524 25 7 H 1S 0.16103 0.18875 -0.07484 -0.11667 0.17105 26 8 H 1S -0.12191 0.19837 0.04969 -0.12429 0.15276 27 9 H 1S -0.12272 -0.06709 -0.24895 0.04952 -0.06185 28 10 C 1S 0.37823 0.26303 -0.15398 -0.11650 0.20958 29 1PX -0.01657 0.09877 -0.03089 -0.14310 0.11434 30 1PY 0.00055 0.04045 -0.18317 -0.06421 0.09307 31 1PZ -0.00078 0.05376 0.00328 -0.01971 0.09781 32 11 C 1S -0.32731 0.32715 -0.16773 0.10091 -0.24095 33 1PX 0.03948 0.09166 -0.07837 0.16432 -0.11442 34 1PY 0.00042 0.01059 0.15467 0.00909 0.03071 35 1PZ 0.01143 0.05289 -0.03181 0.01548 -0.11703 36 12 H 1S 0.11189 -0.08052 -0.25494 -0.02151 0.06550 37 13 H 1S 0.15551 0.17757 0.05643 0.11268 -0.16630 38 14 H 1S -0.14470 0.15786 -0.17707 0.06742 -0.15043 39 15 O 1S 0.05046 -0.04620 -0.03658 -0.41143 -0.30350 40 1PX -0.03121 -0.04676 0.00919 0.08625 0.05602 41 1PY 0.03598 0.02005 -0.03582 -0.24656 -0.16211 42 1PZ 0.03220 0.06663 -0.02037 -0.03949 0.01670 43 16 O 1S 0.06759 -0.04546 0.00991 -0.41212 -0.29644 44 1PX 0.00663 -0.01564 0.00524 -0.19169 -0.15648 45 1PY 0.00847 -0.01253 0.00730 0.05155 0.06846 46 1PZ -0.00957 0.02528 -0.01153 -0.04640 -0.07753 47 17 S 1S -0.03710 0.01421 0.00785 0.41392 0.31699 48 1PX 0.04397 -0.04526 0.00500 -0.07477 -0.00702 49 1PY 0.01867 -0.04689 0.01636 -0.03756 -0.00534 50 1PZ -0.01789 0.06678 -0.02189 0.00018 -0.04346 51 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 52 1D+1 0.00511 -0.00717 0.00103 -0.00661 -0.00163 53 1D-1 0.00400 0.00233 0.00041 -0.00336 0.00608 54 1D+2 0.00529 0.00476 0.00184 -0.00833 0.00241 55 1D-2 -0.00601 0.00887 -0.00420 0.00764 0.00220 56 18 H 1S 0.17366 0.12868 -0.17567 -0.08347 0.13065 57 19 H 1S -0.12882 0.21034 -0.07593 0.10790 -0.17718 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 -0.04182 -0.02306 0.19245 0.01164 -0.01727 2 1PX 0.32495 0.00221 -0.13983 0.00294 -0.14047 3 1PY -0.04229 0.31659 0.03664 0.02913 0.02777 4 1PZ 0.16624 0.00456 -0.07112 0.09381 -0.02217 5 2 C 1S -0.00207 0.07564 -0.17456 -0.00563 0.01402 6 1PX -0.00475 -0.25136 0.03367 -0.08448 0.05738 7 1PY -0.27970 0.06208 -0.22373 -0.04692 0.00841 8 1PZ -0.00075 -0.12398 0.01620 0.08629 0.08608 9 3 C 1S -0.09592 -0.01553 0.21243 0.01724 0.06745 10 1PX -0.11848 0.18834 0.11586 -0.07678 -0.14030 11 1PY -0.14140 -0.20249 0.13186 0.00397 -0.14859 12 1PZ -0.05574 0.10832 0.04893 0.23941 0.02314 13 4 C 1S -0.10299 -0.02734 -0.21073 -0.00375 0.03516 14 1PX -0.15027 0.07586 -0.14921 -0.06068 -0.17251 15 1PY 0.07301 0.27015 0.03602 0.01861 0.08689 16 1PZ -0.06406 0.05653 -0.06083 0.23568 0.05450 17 5 C 1S -0.00751 0.07970 0.17719 0.00430 0.00150 18 1PX -0.12531 -0.20473 0.06600 -0.09704 0.06564 19 1PY 0.25009 -0.18301 -0.20866 -0.02387 -0.07542 20 1PZ -0.05735 -0.09882 0.03363 0.08256 0.11033 21 6 C 1S -0.03270 -0.03112 -0.18268 -0.00432 -0.02842 22 1PX 0.27512 0.12703 0.10995 0.00965 -0.16900 23 1PY 0.18984 -0.27659 0.12772 -0.00346 -0.10032 24 1PZ 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0.14956 5 2 C 1S 0.02201 -0.06570 -0.00338 -0.07175 0.04171 6 1PX 0.15984 -0.05992 -0.04452 0.07658 0.06101 7 1PY 0.09062 0.44765 -0.00644 -0.10639 0.13163 8 1PZ 0.11885 -0.02120 -0.03984 -0.00669 0.19126 9 3 C 1S 0.02510 -0.03891 -0.03186 -0.00671 -0.05850 10 1PX -0.20679 0.13898 0.14166 -0.08181 -0.13454 11 1PY -0.06159 0.03764 0.26098 -0.05180 0.17105 12 1PZ -0.04428 0.09125 0.04448 -0.11527 0.11272 13 4 C 1S 0.02189 0.05035 -0.03270 0.02936 -0.03623 14 1PX -0.19951 -0.19945 0.21616 0.09592 -0.00938 15 1PY -0.03156 -0.01136 -0.16548 0.11223 -0.15910 16 1PZ -0.06470 -0.05144 0.09523 0.05434 0.16809 17 5 C 1S 0.02208 0.06662 0.00119 0.05273 0.06196 18 1PX 0.19069 -0.11519 -0.05732 -0.08156 0.08321 19 1PY -0.00749 0.43538 -0.00571 -0.11332 -0.10039 20 1PZ 0.12515 -0.02571 -0.03857 -0.04610 0.21001 21 6 C 1S -0.02334 0.02696 0.03762 -0.05882 0.00800 22 1PX -0.20301 0.22860 0.12246 0.10161 -0.11276 23 1PY 0.01512 0.07476 0.17684 -0.02853 0.30329 24 1PZ -0.07563 0.13374 0.05229 0.03697 0.10515 25 7 H 1S 0.11015 -0.09509 -0.11409 -0.27053 0.09144 26 8 H 1S 0.09392 0.19809 -0.12677 0.12683 -0.08604 27 9 H 1S 0.04864 0.29749 -0.00165 -0.11610 0.09891 28 10 C 1S -0.02899 -0.02075 -0.01277 -0.02967 -0.03301 29 1PX 0.12104 -0.11886 -0.16009 -0.17499 0.02607 30 1PY 0.07119 -0.04017 -0.19321 0.42929 -0.11923 31 1PZ 0.10513 -0.05697 -0.09979 -0.26516 0.13872 32 11 C 1S -0.04928 0.01752 0.00554 0.03641 -0.03574 33 1PX 0.14356 0.15047 -0.23125 0.02178 -0.04190 34 1PY 0.00278 0.00558 0.08249 0.42870 0.35494 35 1PZ 0.06625 0.12162 -0.08420 0.12036 0.14586 36 12 H 1S 0.05584 -0.28769 -0.01039 0.08339 0.13063 37 13 H 1S 0.10239 -0.16876 -0.14375 -0.08176 -0.11743 38 14 H 1S -0.00233 0.02402 -0.09949 -0.26708 -0.26887 39 15 O 1S -0.16465 0.02508 0.01458 -0.00376 0.05782 40 1PX 0.19838 0.01103 0.20882 0.02423 -0.17637 41 1PY -0.20180 0.03680 0.17325 0.03481 -0.02630 42 1PZ 0.33161 -0.03085 0.28033 -0.05417 -0.05893 43 16 O 1S 0.08900 -0.02419 -0.14029 -0.00533 0.01100 44 1PX 0.13386 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.821422 Mulliken charges: 1 1 C -0.221109 2 C -0.069810 3 C -0.142445 4 C 0.204464 5 C -0.259775 6 C -0.055117 7 H 0.147596 8 H 0.154486 9 H 0.143328 10 C -0.089272 11 C -0.543399 12 H 0.160584 13 H 0.141276 14 H 0.176691 15 O -0.638795 16 O -0.633181 17 S 1.198132 18 H 0.147767 19 H 0.178578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066623 2 C 0.073518 3 C -0.142445 4 C 0.204464 5 C -0.099191 6 C 0.086159 10 C 0.206091 11 C -0.188130 15 O -0.638795 16 O -0.633181 17 S 1.198132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8208 Y= 0.5572 Z= -0.3797 Tot= 2.9003 N-N= 3.373140776378D+02 E-N=-6.031449330101D+02 KE=-3.430466195484D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168739 -0.903631 2 O -1.101676 -1.079857 3 O -1.080563 -0.893046 4 O -1.018454 -1.014056 5 O -0.992436 -1.003332 6 O -0.905684 -0.908852 7 O -0.848909 -0.859792 8 O -0.775897 -0.777238 9 O -0.747665 -0.660448 10 O -0.716784 -0.679371 11 O -0.636860 -0.621378 12 O -0.613537 -0.578998 13 O -0.593761 -0.609627 14 O -0.561397 -0.453671 15 O -0.544891 -0.420790 16 O -0.540171 -0.425713 17 O -0.531523 -0.525538 18 O -0.518631 -0.427105 19 O -0.513117 -0.530809 20 O -0.496816 -0.469511 21 O -0.481661 -0.445777 22 O -0.457806 -0.442654 23 O -0.443661 -0.332483 24 O -0.436216 -0.436633 25 O -0.427614 -0.277530 26 O -0.401421 -0.384041 27 O -0.380400 -0.366199 28 O -0.343878 -0.288708 29 O -0.312840 -0.335544 30 V -0.038830 -0.289061 31 V -0.013117 -0.177987 32 V 0.022826 -0.163571 33 V 0.030632 -0.238955 34 V 0.040726 -0.195681 35 V 0.088661 -0.205897 36 V 0.100918 -0.068855 37 V 0.138638 -0.214491 38 V 0.140110 -0.210254 39 V 0.156058 -0.225800 40 V 0.165485 -0.197081 41 V 0.179582 -0.216200 42 V 0.185501 -0.207826 43 V 0.189860 -0.214366 44 V 0.203145 -0.217398 45 V 0.205689 -0.239001 46 V 0.209841 -0.244533 47 V 0.210880 -0.255924 48 V 0.212357 -0.238431 49 V 0.219692 -0.221974 50 V 0.221224 -0.212586 51 V 0.222682 -0.224489 52 V 0.234447 -0.256048 53 V 0.279224 -0.063809 54 V 0.288625 -0.119637 55 V 0.294520 -0.095715 56 V 0.299862 -0.102750 57 V 0.331070 -0.035811 Total kinetic energy from orbitals=-3.430466195484D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RPM6|ZDO|C8H8O2S1|FD915|07-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.0139708925, 0.1919205889,-0.6292376357|C,-2.1622351598,1.1546263102,-0.2031776807| C,-0.9168153387,0.8273214493,0.4821265344|C,-0.5836686917,-0.581064178 1,0.6699850465|C,-1.5346360027,-1.5719131016,0.1712725116|C,-2.6899737 76,-1.2056486484,-0.4329254046|H,0.8035236843,1.6835408154,1.493255289 1|H,-3.9513560642,0.4328999886,-1.1254882829|H,-2.3840221873,2.2125044 212,-0.3487705895|C,-0.0160514143,1.8115653996,0.7955596049|C,0.636628 5603,-0.9722053221,1.1597214769|H,-1.2819489803,-2.6204284838,0.323723 8762|H,-3.4068443143,-1.9459079573,-0.7886853018|H,0.9195671875,-2.015 3675201,1.2210720444|O,1.4318676122,1.2165287396,-0.5706560606|O,3.266 1411878,-0.5612368826,-0.0952166141|S,1.9895862427,-0.1261621934,-0.56 41846973|H,-0.1468645176,2.8370635607,0.4702696656|H,1.2293328647,-0.3 573369858,1.8290642175||Version=EM64W-G09RevD.01|State=1-A|HF=-0.00372 78|RMSD=6.074e-009|RMSF=5.101e-006|Dipole=-1.1127072,0.1865059,-0.1705 953|PG=C01 [X(C8H8O2S1)]||@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 14:03:36 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA_exo_PM6_transitionstate_second.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0139708925,0.1919205889,-0.6292376357 C,0,-2.1622351598,1.1546263102,-0.2031776807 C,0,-0.9168153387,0.8273214493,0.4821265344 C,0,-0.5836686917,-0.5810641781,0.6699850465 C,0,-1.5346360027,-1.5719131016,0.1712725116 C,0,-2.689973776,-1.2056486484,-0.4329254046 H,0,0.8035236843,1.6835408154,1.4932552891 H,0,-3.9513560642,0.4328999886,-1.1254882829 H,0,-2.3840221873,2.2125044212,-0.3487705895 C,0,-0.0160514143,1.8115653996,0.7955596049 C,0,0.6366285603,-0.9722053221,1.1597214769 H,0,-1.2819489803,-2.6204284838,0.3237238762 H,0,-3.4068443143,-1.9459079573,-0.7886853018 H,0,0.9195671875,-2.0153675201,1.2210720444 O,0,1.4318676122,1.2165287396,-0.5706560606 O,0,3.2661411878,-0.5612368826,-0.0952166141 S,0,1.9895862427,-0.1261621934,-0.5641846973 H,0,-0.1468645176,2.8370635607,0.4702696656 H,0,1.2293328647,-0.3573369858,1.8290642175 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.2074 calculate D2E/DX2 analytically ! ! R15 R(10,15) 2.0778 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1832 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8776 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9391 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6885 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3093 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.999 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1584 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4935 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9024 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5121 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6123 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4941 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6095 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0024 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3784 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6459 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5296 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 124.01 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 95.8523 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 122.1109 calculate D2E/DX2 analytically ! ! A22 A(7,10,18) 113.3423 calculate D2E/DX2 analytically ! ! A23 A(15,10,18) 99.0756 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.8332 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 122.9933 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 111.6111 calculate D2E/DX2 analytically ! ! A27 A(7,15,17) 107.4821 calculate D2E/DX2 analytically ! ! A28 A(10,15,17) 121.9284 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 128.7405 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1715 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.4961 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.944 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3884 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2704 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7793 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6186 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3316 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6797 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.0876 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.9605 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.5525 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7867 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.1531 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -173.1622 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2224 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 165.2153 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -110.3843 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -5.8164 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -22.5869 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 61.8135 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 166.3814 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5899 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.4731 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.6125 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.5043 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -174.6631 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 28.4211 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.9311 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -158.8469 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1542 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8975 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.9887 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.063 calculate D2E/DX2 analytically ! ! D35 D(3,10,15,17) -56.6622 calculate D2E/DX2 analytically ! ! D36 D(18,10,15,17) 179.4553 calculate D2E/DX2 analytically ! ! D37 D(7,15,17,16) -76.3054 calculate D2E/DX2 analytically ! ! D38 D(10,15,17,16) -104.2865 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 -3.013971 0.191921 -0.629238 2 6 0 -2.162235 1.154626 -0.203178 3 6 0 -0.916815 0.827321 0.482127 4 6 0 -0.583669 -0.581064 0.669985 5 6 0 -1.534636 -1.571913 0.171273 6 6 0 -2.689974 -1.205649 -0.432925 7 1 0 0.803524 1.683541 1.493255 8 1 0 -3.951356 0.432900 -1.125488 9 1 0 -2.384022 2.212504 -0.348771 10 6 0 -0.016051 1.811565 0.795560 11 6 0 0.636629 -0.972205 1.159721 12 1 0 -1.281949 -2.620428 0.323724 13 1 0 -3.406844 -1.945908 -0.788685 14 1 0 0.919567 -2.015368 1.221072 15 8 0 1.431868 1.216529 -0.570656 16 8 0 3.266141 -0.561237 -0.095217 17 16 0 1.989586 -0.126162 -0.564185 18 1 0 -0.146865 2.837064 0.470270 19 1 0 1.229333 -0.357337 1.829064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354172 0.000000 3 C 2.457016 1.458712 0.000000 4 C 2.862141 2.503379 1.459393 0.000000 5 C 2.437285 2.822784 2.496930 1.461107 0.000000 6 C 1.448003 2.429442 2.848575 2.458259 1.354256 7 H 4.615536 3.457363 2.171419 2.780380 4.220499 8 H 1.087670 2.138340 3.456650 3.948818 3.397264 9 H 2.135007 1.090639 2.182159 3.476084 3.913275 10 C 3.693348 2.456654 1.370530 2.462242 3.760819 11 C 4.228763 3.770218 2.471967 1.371845 2.459892 12 H 3.437636 3.911977 3.470647 2.183231 1.089255 13 H 2.179469 3.391929 3.937767 3.458444 2.136950 14 H 4.875294 4.644874 3.463989 2.149568 2.705891 15 O 4.562755 3.613371 2.603103 2.972022 4.138358 16 O 6.347616 5.694130 4.445058 3.925170 4.913242 17 S 5.014079 4.359859 3.232811 2.889940 3.879592 18 H 4.052900 2.710322 2.152215 3.451707 4.631888 19 H 4.934629 4.233057 2.797071 2.163445 3.444269 6 7 8 9 10 6 C 0.000000 7 H 4.925659 0.000000 8 H 2.180727 5.570530 0.000000 9 H 3.432850 3.719316 2.495359 0.000000 10 C 4.214572 1.083916 4.591053 2.660363 0.000000 11 C 3.695579 2.681807 5.314707 4.641364 2.882357 12 H 2.134632 4.923530 4.306828 5.002405 4.633324 13 H 1.090162 6.008939 2.463464 4.304891 5.303387 14 H 4.052177 3.710724 5.935171 5.590439 3.962557 15 O 4.782833 2.207407 5.468182 3.949964 2.077759 16 O 6.000385 3.691443 7.358127 6.299387 4.146862 17 S 4.804248 2.985771 5.993530 4.964294 3.102624 18 H 4.860729 1.811174 4.774998 2.462880 1.083777 19 H 4.604041 2.111697 6.016094 4.939978 2.706151 11 12 13 14 15 11 C 0.000000 12 H 2.663920 0.000000 13 H 4.592827 2.491508 0.000000 14 H 1.082592 2.453162 4.770931 0.000000 15 O 2.901236 4.784031 5.784607 3.730669 0.000000 16 O 2.942465 5.010080 6.850325 3.058353 2.598279 17 S 2.349071 4.208645 5.699416 2.810904 1.453929 18 H 3.949650 5.576209 5.923618 5.024646 2.490392 19 H 1.085072 3.700563 5.556106 1.792951 2.876931 16 17 18 19 16 O 0.000000 17 S 1.427870 0.000000 18 H 4.849415 3.796739 0.000000 19 H 2.809452 2.521719 3.734225 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 -3.010703 0.271452 -0.592715 2 6 0 -2.130648 1.197315 -0.143201 3 6 0 -0.885451 0.815519 0.513729 4 6 0 -0.584573 -0.606353 0.646318 5 6 0 -1.565383 -1.555309 0.124468 6 6 0 -2.718605 -1.139703 -0.451170 7 1 0 0.867314 1.592878 1.532841 8 1 0 -3.947817 0.552738 -1.067818 9 1 0 -2.328262 2.264804 -0.247643 10 6 0 0.042787 1.765824 0.850845 11 6 0 0.631602 -1.044204 1.105844 12 1 0 -1.336570 -2.614435 0.235703 13 1 0 -3.457567 -1.849123 -0.824146 14 1 0 0.889692 -2.095391 1.125848 15 8 0 1.459219 1.186365 -0.554512 16 8 0 3.255101 -0.650993 -0.167240 17 16 0 1.984012 -0.168657 -0.603701 18 1 0 -0.066837 2.805323 0.564497 19 1 0 1.247148 -0.468492 1.789247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114015 0.6908300 0.5919284 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.689404546438 0.512969091916 -1.120069803179 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 -4.026341710500 2.262597110687 -0.270609762852 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 -1.673259843038 1.541107610233 0.970807322312 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 -1.104682592571 -1.145841114812 1.221364496178 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.958145117533 -2.939108672728 0.235209852956 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 -5.137419770223 -2.153725957498 -0.852588448858 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 1.638985762252 3.010102480296 2.896648889529 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.460293268092 1.044523083241 -2.017883086906 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.399777455342 4.279859687561 -0.467976569950 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.080855498548 3.336923517920 1.607864411756 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.193555022169 -1.973259685988 2.089741379613 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -2.525750580005 -4.940566758173 0.445413536514 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.533854521712 -3.494336104894 -1.557410925361 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 1.681274263641 -3.959715992243 2.127544110966 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 2.757525018176 2.241904372919 -1.047876180561 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 O16 Shell 16 SP 6 bf 43 - 46 6.151248908839 -1.230198448434 -0.316037643907 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 S17 Shell 17 SPD 6 bf 47 - 55 3.749238569277 -0.318716021601 -1.140829512204 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 H18 Shell 18 S 6 bf 56 - 56 -0.126302858505 5.301292900454 1.066743851608 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 2.356768490726 -0.885321744880 3.381186297051 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 337.3140776378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA_exo_PM6_transitionstate_second.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) = -0.372777296656E-02 A.U. after 2 cycles NFock= 1 Conv=0.98D-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=4.96D-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=3.79D-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=1.55D-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 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -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 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02283 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99244 1 1 C 1S 0.00692 0.28451 -0.16335 0.35600 0.19449 2 1PX 0.00475 0.10054 -0.04687 0.03779 0.05231 3 1PY -0.00079 -0.01982 0.01452 -0.06049 0.13278 4 1PZ 0.00206 0.05060 -0.02432 0.01930 0.02719 5 2 C 1S 0.01234 0.31334 -0.14632 0.12579 0.39193 6 1PX 0.00714 0.03506 0.00818 -0.14047 0.02510 7 1PY -0.00487 -0.10197 0.05333 -0.09072 0.00509 8 1PZ 0.00258 0.01686 0.00183 -0.06990 0.01299 9 3 C 1S 0.04703 0.38665 -0.09376 -0.29618 0.27749 10 1PX 0.02075 -0.01404 0.05369 -0.17129 -0.05060 11 1PY -0.01160 -0.05884 0.02783 -0.02850 0.20611 12 1PZ 0.00198 -0.02345 0.01596 -0.07351 -0.03550 13 4 C 1S 0.06749 0.38696 -0.10596 -0.27096 -0.31977 14 1PX 0.02935 -0.04240 0.05033 -0.15111 -0.04395 15 1PY 0.00787 0.04434 0.00588 -0.07189 0.19087 16 1PZ -0.00164 -0.03435 0.01764 -0.06426 -0.00616 17 5 C 1S 0.02044 0.31356 -0.15225 0.15298 -0.36897 18 1PX 0.01010 -0.00937 0.02581 -0.16207 -0.04614 19 1PY 0.00878 0.11234 -0.04609 0.01498 -0.01341 20 1PZ 0.00328 -0.00475 0.01081 -0.07968 -0.02224 21 6 C 1S 0.00815 0.29043 -0.16785 0.37550 -0.14895 22 1PX 0.00532 0.08267 -0.03731 0.01593 -0.09564 23 1PY 0.00230 0.06405 -0.03370 0.06207 0.10132 24 1PZ 0.00229 0.04144 -0.01940 0.00852 -0.04708 25 7 H 1S 0.03051 0.07830 0.01718 -0.15475 0.09023 26 8 H 1S 0.00115 0.08087 -0.05036 0.13530 0.07826 27 9 H 1S 0.00348 0.09744 -0.04400 0.02716 0.18068 28 10 C 1S 0.03903 0.20249 0.00422 -0.35192 0.29785 29 1PX 0.00704 -0.05693 0.03668 0.04904 -0.08987 30 1PY -0.02376 -0.08028 0.00042 0.08844 -0.01654 31 1PZ -0.00396 -0.02785 -0.00590 0.00471 -0.03657 32 11 C 1S 0.09247 0.17712 -0.02935 -0.29957 -0.30791 33 1PX 0.01508 -0.09345 0.01912 0.07320 0.10420 34 1PY 0.02790 0.04497 0.00930 -0.06394 0.01431 35 1PZ -0.02721 -0.03526 0.00458 0.01838 0.03990 36 12 H 1S 0.00777 0.09561 -0.04688 0.04017 -0.16974 37 13 H 1S 0.00148 0.08377 -0.05252 0.14489 -0.06087 38 14 H 1S 0.03372 0.05444 -0.01882 -0.10070 -0.13832 39 15 O 1S 0.40301 0.17219 0.59209 0.15133 0.03337 40 1PX 0.10525 -0.01915 0.04837 0.06492 -0.01663 41 1PY -0.21445 -0.04575 -0.17579 -0.05215 0.01445 42 1PZ 0.01643 0.01605 -0.00715 -0.04661 0.01549 43 16 O 1S 0.47652 -0.24398 -0.49704 -0.03435 0.04952 44 1PX -0.23623 0.07412 0.13658 0.01028 -0.00386 45 1PY 0.11703 -0.02567 -0.02511 0.01212 0.00986 46 1PZ -0.06836 0.03243 0.05105 -0.00948 -0.00913 47 17 S 1S 0.62414 -0.03483 0.04120 0.03669 -0.00784 48 1PX 0.15321 -0.15556 -0.28721 0.00748 0.03909 49 1PY 0.12476 0.09532 0.32008 0.08972 0.01915 50 1PZ 0.11725 -0.01008 -0.05785 -0.04707 -0.01498 51 1D 0 -0.05504 0.00333 -0.01129 -0.01131 -0.00327 52 1D+1 0.02969 -0.01633 -0.02716 0.00321 0.00484 53 1D-1 -0.01118 0.00663 0.01357 0.00004 0.00207 54 1D+2 0.00547 -0.02478 -0.07263 -0.01773 0.00298 55 1D-2 -0.07478 0.00615 -0.00820 -0.01074 -0.00621 56 18 H 1S 0.00919 0.06774 0.00091 -0.12343 0.14049 57 19 H 1S 0.05520 0.06382 -0.00560 -0.13608 -0.09487 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 1 1 C 1S -0.25341 0.30965 0.09794 -0.16778 0.18872 2 1PX -0.03504 -0.12678 -0.06209 0.05790 -0.07497 3 1PY -0.20857 -0.13700 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0.17029 -0.11658 0.12764 24 1PZ 0.04251 -0.09415 -0.07203 -0.00371 0.02524 25 7 H 1S 0.16103 0.18875 -0.07484 -0.11667 0.17105 26 8 H 1S -0.12191 0.19837 0.04969 -0.12429 0.15276 27 9 H 1S -0.12272 -0.06709 -0.24895 0.04952 -0.06185 28 10 C 1S 0.37823 0.26303 -0.15398 -0.11650 0.20958 29 1PX -0.01657 0.09877 -0.03089 -0.14310 0.11434 30 1PY 0.00055 0.04045 -0.18317 -0.06421 0.09307 31 1PZ -0.00078 0.05376 0.00328 -0.01971 0.09781 32 11 C 1S -0.32731 0.32715 -0.16773 0.10091 -0.24095 33 1PX 0.03948 0.09166 -0.07837 0.16432 -0.11442 34 1PY 0.00042 0.01059 0.15467 0.00909 0.03071 35 1PZ 0.01143 0.05289 -0.03181 0.01548 -0.11703 36 12 H 1S 0.11189 -0.08052 -0.25494 -0.02151 0.06550 37 13 H 1S 0.15551 0.17757 0.05643 0.11268 -0.16630 38 14 H 1S -0.14470 0.15786 -0.17707 0.06742 -0.15043 39 15 O 1S 0.05046 -0.04620 -0.03658 -0.41143 -0.30350 40 1PX -0.03121 -0.04676 0.00919 0.08625 0.05602 41 1PY 0.03598 0.02005 -0.03582 -0.24656 -0.16211 42 1PZ 0.03220 0.06663 -0.02037 -0.03949 0.01670 43 16 O 1S 0.06759 -0.04546 0.00991 -0.41212 -0.29644 44 1PX 0.00663 -0.01564 0.00524 -0.19169 -0.15648 45 1PY 0.00847 -0.01253 0.00730 0.05155 0.06846 46 1PZ -0.00957 0.02528 -0.01153 -0.04640 -0.07753 47 17 S 1S -0.03710 0.01421 0.00785 0.41392 0.31699 48 1PX 0.04397 -0.04526 0.00500 -0.07477 -0.00702 49 1PY 0.01867 -0.04689 0.01636 -0.03756 -0.00534 50 1PZ -0.01789 0.06678 -0.02189 0.00018 -0.04346 51 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 52 1D+1 0.00511 -0.00717 0.00103 -0.00661 -0.00163 53 1D-1 0.00400 0.00233 0.00041 -0.00336 0.00608 54 1D+2 0.00529 0.00476 0.00184 -0.00833 0.00241 55 1D-2 -0.00601 0.00887 -0.00420 0.00764 0.00220 56 18 H 1S 0.17366 0.12868 -0.17567 -0.08347 0.13065 57 19 H 1S -0.12882 0.21034 -0.07593 0.10790 -0.17718 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 -0.04182 -0.02306 0.19245 0.01164 -0.01727 2 1PX 0.32495 0.00221 -0.13983 0.00294 -0.14047 3 1PY -0.04229 0.31659 0.03664 0.02913 0.02777 4 1PZ 0.16624 0.00456 -0.07112 0.09381 -0.02217 5 2 C 1S -0.00207 0.07564 -0.17456 -0.00563 0.01402 6 1PX -0.00475 -0.25136 0.03367 -0.08448 0.05738 7 1PY -0.27970 0.06208 -0.22373 -0.04692 0.00841 8 1PZ -0.00075 -0.12398 0.01620 0.08629 0.08608 9 3 C 1S -0.09592 -0.01553 0.21243 0.01724 0.06745 10 1PX -0.11848 0.18834 0.11586 -0.07678 -0.14030 11 1PY -0.14140 -0.20249 0.13186 0.00397 -0.14859 12 1PZ -0.05574 0.10832 0.04893 0.23941 0.02314 13 4 C 1S -0.10299 -0.02734 -0.21073 -0.00375 0.03516 14 1PX -0.15027 0.07586 -0.14921 -0.06068 -0.17251 15 1PY 0.07301 0.27015 0.03602 0.01861 0.08689 16 1PZ -0.06406 0.05653 -0.06083 0.23568 0.05450 17 5 C 1S -0.00751 0.07970 0.17719 0.00430 0.00150 18 1PX -0.12531 -0.20473 0.06600 -0.09704 0.06564 19 1PY 0.25009 -0.18301 -0.20866 -0.02387 -0.07542 20 1PZ -0.05735 -0.09882 0.03363 0.08256 0.11033 21 6 C 1S -0.03270 -0.03112 -0.18268 -0.00432 -0.02842 22 1PX 0.27512 0.12703 0.10995 0.00965 -0.16900 23 1PY 0.18984 -0.27659 0.12772 -0.00346 -0.10032 24 1PZ 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0.14956 5 2 C 1S 0.02201 -0.06570 -0.00338 -0.07175 0.04171 6 1PX 0.15984 -0.05992 -0.04452 0.07658 0.06101 7 1PY 0.09062 0.44765 -0.00644 -0.10639 0.13163 8 1PZ 0.11885 -0.02120 -0.03984 -0.00669 0.19126 9 3 C 1S 0.02510 -0.03891 -0.03186 -0.00671 -0.05850 10 1PX -0.20679 0.13898 0.14166 -0.08181 -0.13454 11 1PY -0.06159 0.03764 0.26098 -0.05180 0.17105 12 1PZ -0.04428 0.09125 0.04448 -0.11527 0.11272 13 4 C 1S 0.02189 0.05035 -0.03270 0.02936 -0.03623 14 1PX -0.19951 -0.19945 0.21616 0.09592 -0.00938 15 1PY -0.03156 -0.01136 -0.16548 0.11223 -0.15910 16 1PZ -0.06470 -0.05144 0.09523 0.05434 0.16809 17 5 C 1S 0.02208 0.06662 0.00119 0.05273 0.06196 18 1PX 0.19069 -0.11519 -0.05732 -0.08156 0.08321 19 1PY -0.00749 0.43538 -0.00571 -0.11332 -0.10039 20 1PZ 0.12515 -0.02571 -0.03857 -0.04610 0.21001 21 6 C 1S -0.02334 0.02696 0.03762 -0.05882 0.00800 22 1PX -0.20301 0.22860 0.12246 0.10161 -0.11276 23 1PY 0.01512 0.07476 0.17684 -0.02853 0.30329 24 1PZ -0.07563 0.13374 0.05229 0.03697 0.10515 25 7 H 1S 0.11015 -0.09509 -0.11409 -0.27053 0.09144 26 8 H 1S 0.09392 0.19809 -0.12677 0.12683 -0.08604 27 9 H 1S 0.04864 0.29749 -0.00165 -0.11610 0.09891 28 10 C 1S -0.02899 -0.02075 -0.01277 -0.02967 -0.03301 29 1PX 0.12104 -0.11886 -0.16009 -0.17499 0.02607 30 1PY 0.07119 -0.04017 -0.19321 0.42929 -0.11923 31 1PZ 0.10513 -0.05697 -0.09979 -0.26516 0.13872 32 11 C 1S -0.04928 0.01752 0.00554 0.03641 -0.03574 33 1PX 0.14356 0.15047 -0.23125 0.02178 -0.04190 34 1PY 0.00278 0.00558 0.08249 0.42870 0.35494 35 1PZ 0.06625 0.12162 -0.08420 0.12036 0.14586 36 12 H 1S 0.05584 -0.28769 -0.01039 0.08339 0.13063 37 13 H 1S 0.10239 -0.16876 -0.14375 -0.08176 -0.11743 38 14 H 1S -0.00233 0.02402 -0.09949 -0.26708 -0.26887 39 15 O 1S -0.16465 0.02508 0.01458 -0.00376 0.05782 40 1PX 0.19838 0.01103 0.20882 0.02423 -0.17637 41 1PY -0.20180 0.03680 0.17325 0.03481 -0.02630 42 1PZ 0.33161 -0.03085 0.28033 -0.05417 -0.05893 43 16 O 1S 0.08900 -0.02419 -0.14029 -0.00533 0.01100 44 1PX 0.13386 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.821422 Mulliken charges: 1 1 C -0.221109 2 C -0.069810 3 C -0.142445 4 C 0.204464 5 C -0.259775 6 C -0.055117 7 H 0.147596 8 H 0.154486 9 H 0.143328 10 C -0.089272 11 C -0.543399 12 H 0.160584 13 H 0.141276 14 H 0.176691 15 O -0.638795 16 O -0.633181 17 S 1.198132 18 H 0.147767 19 H 0.178578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066623 2 C 0.073518 3 C -0.142445 4 C 0.204464 5 C -0.099191 6 C 0.086159 10 C 0.206091 11 C -0.188130 15 O -0.638795 16 O -0.633181 17 S 1.198132 APT charges: 1 1 C -0.438903 2 C 0.039081 3 C -0.429922 4 C 0.488760 5 C -0.407750 6 C 0.118541 7 H 0.129416 8 H 0.201002 9 H 0.161268 10 C 0.039123 11 C -0.885473 12 H 0.183920 13 H 0.172903 14 H 0.227737 15 O -0.536235 16 O -0.835864 17 S 1.399795 18 H 0.185766 19 H 0.186817 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237901 2 C 0.200349 3 C -0.429922 4 C 0.488760 5 C -0.223830 6 C 0.291444 10 C 0.354304 11 C -0.470918 15 O -0.536235 16 O -0.835864 17 S 1.399795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8208 Y= 0.5572 Z= -0.3797 Tot= 2.9003 N-N= 3.373140776378D+02 E-N=-6.031449330164D+02 KE=-3.430466195721D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168739 -0.903631 2 O -1.101676 -1.079857 3 O -1.080563 -0.893046 4 O -1.018454 -1.014056 5 O -0.992436 -1.003332 6 O -0.905684 -0.908852 7 O -0.848909 -0.859792 8 O -0.775897 -0.777238 9 O -0.747665 -0.660448 10 O -0.716784 -0.679371 11 O -0.636860 -0.621378 12 O -0.613537 -0.578998 13 O -0.593761 -0.609627 14 O -0.561397 -0.453671 15 O -0.544891 -0.420790 16 O -0.540171 -0.425713 17 O -0.531523 -0.525538 18 O -0.518631 -0.427105 19 O -0.513117 -0.530809 20 O -0.496816 -0.469511 21 O -0.481661 -0.445777 22 O -0.457806 -0.442654 23 O -0.443661 -0.332483 24 O -0.436216 -0.436633 25 O -0.427614 -0.277530 26 O -0.401421 -0.384041 27 O -0.380400 -0.366199 28 O -0.343878 -0.288708 29 O -0.312840 -0.335544 30 V -0.038830 -0.289061 31 V -0.013117 -0.177987 32 V 0.022826 -0.163571 33 V 0.030632 -0.238955 34 V 0.040726 -0.195681 35 V 0.088661 -0.205897 36 V 0.100918 -0.068855 37 V 0.138638 -0.214491 38 V 0.140110 -0.210254 39 V 0.156058 -0.225800 40 V 0.165485 -0.197081 41 V 0.179582 -0.216200 42 V 0.185501 -0.207826 43 V 0.189860 -0.214366 44 V 0.203145 -0.217398 45 V 0.205689 -0.239001 46 V 0.209841 -0.244533 47 V 0.210880 -0.255924 48 V 0.212357 -0.238431 49 V 0.219692 -0.221974 50 V 0.221224 -0.212586 51 V 0.222682 -0.224489 52 V 0.234447 -0.256048 53 V 0.279224 -0.063809 54 V 0.288625 -0.119637 55 V 0.294520 -0.095715 56 V 0.299862 -0.102750 57 V 0.331070 -0.035811 Total kinetic energy from orbitals=-3.430466195721D+01 Exact polarizability: 159.966 -11.125 117.257 17.467 0.061 47.185 Approx polarizability: 127.258 -14.939 106.589 18.825 -1.840 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 --- -351.3815 -1.5694 -0.6857 -0.2593 0.0912 0.4928 Low frequencies --- 1.5175 66.1041 95.9940 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2481856 37.4453189 41.2743872 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 -- -351.3815 66.1041 95.9940 Red. masses -- 7.2521 7.5108 5.8499 Frc consts -- 0.5276 0.0193 0.0318 IR Inten -- 33.3376 3.0390 0.9202 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.16 0.06 0.21 0.11 0.02 -0.03 2 6 0.05 -0.01 0.01 -0.10 0.03 0.16 -0.01 0.03 0.17 3 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 0.02 0.04 0.13 4 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 0.06 0.05 0.09 5 6 0.02 0.02 0.02 -0.04 0.01 -0.14 0.18 0.04 -0.12 6 6 -0.01 0.02 0.01 -0.11 0.05 0.03 0.22 0.02 -0.22 7 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 0.12 0.07 -0.06 8 1 0.00 0.03 0.05 -0.23 0.09 0.38 0.11 0.00 -0.04 9 1 0.05 -0.01 0.02 -0.12 0.04 0.27 -0.11 0.03 0.33 10 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 0.04 0.05 0.03 11 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 0.04 0.07 0.15 12 1 0.00 0.02 0.03 0.00 0.01 -0.29 0.24 0.04 -0.21 13 1 0.00 0.00 0.03 -0.14 0.08 0.04 0.34 0.01 -0.43 14 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 0.06 0.07 0.18 15 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 -0.18 -0.11 -0.17 16 8 -0.02 0.05 0.02 0.12 0.22 0.34 -0.09 0.04 0.03 17 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 -0.13 -0.10 0.00 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 -- 107.7524 158.3152 218.2627 Red. masses -- 4.9988 13.1349 5.5488 Frc consts -- 0.0342 0.1940 0.1557 IR Inten -- 3.9425 6.9547 38.7897 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.16 0.09 -0.05 0.04 -0.03 0.02 0.10 2 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 0.06 -0.03 0.03 3 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 0.09 -0.09 -0.07 4 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 -0.05 -0.10 0.06 5 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 -0.03 -0.05 -0.09 6 6 -0.04 0.05 0.04 0.05 -0.05 0.08 -0.02 0.01 -0.06 7 1 0.06 -0.16 0.12 0.11 -0.06 0.00 0.12 -0.06 -0.13 8 1 0.24 0.12 -0.33 0.08 -0.04 0.04 -0.08 0.08 0.25 9 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 0.09 -0.02 0.07 10 6 0.07 -0.10 0.12 0.07 -0.03 0.05 0.18 -0.11 -0.22 11 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 -0.18 -0.13 0.32 12 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 -0.03 -0.06 -0.21 13 1 -0.11 0.09 0.08 0.00 -0.05 0.16 -0.01 0.05 -0.16 14 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 -0.18 -0.13 0.37 15 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 0.04 0.13 -0.09 16 8 0.03 0.25 0.04 -0.47 -0.23 0.49 -0.04 0.00 -0.08 17 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 -0.01 0.13 0.06 18 1 0.11 -0.09 0.17 0.04 -0.01 0.13 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 -- 239.2755 291.8118 304.0054 Red. masses -- 3.7023 10.5359 10.9051 Frc consts -- 0.1249 0.5286 0.5938 IR Inten -- 8.2729 42.1140 109.5970 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 2 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 3 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 4 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 5 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 6 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 7 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 8 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 9 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 10 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 11 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 12 1 -0.22 0.00 0.38 0.04 0.00 -0.05 -0.10 -0.03 0.16 13 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 14 1 0.00 0.00 -0.16 -0.11 0.08 0.44 -0.03 -0.15 -0.34 15 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 16 8 0.02 -0.06 0.03 0.00 0.31 0.11 0.01 0.22 -0.09 17 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 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 -- 348.0543 419.6507 436.5387 Red. masses -- 2.7376 2.6536 2.5803 Frc consts -- 0.1954 0.2753 0.2897 IR Inten -- 15.5877 4.4493 8.3181 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.03 -0.10 0.08 -0.07 0.05 0.13 2 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 3 6 0.06 0.02 0.02 0.00 0.15 -0.06 0.08 -0.07 -0.15 4 6 0.05 0.01 0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 5 6 0.03 0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 6 6 0.03 0.01 0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 7 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 -0.11 0.08 0.06 8 1 0.01 0.01 0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 9 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 10 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 -0.09 0.02 0.03 11 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 12 1 0.04 0.03 -0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 13 1 0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 14 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 15 8 -0.05 -0.04 0.09 -0.01 0.00 -0.03 -0.02 -0.01 0.00 16 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 17 16 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 0.01 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 -- 448.2495 489.3909 558.2135 Red. masses -- 2.8239 4.8018 6.7802 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6013 0.5163 1.3805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.08 -0.17 0.08 -0.11 0.24 0.08 0.12 2 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 -0.03 0.35 -0.02 3 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 -0.16 -0.02 -0.06 4 6 -0.09 -0.02 0.22 0.18 0.02 0.08 -0.15 -0.05 -0.05 5 6 0.02 0.02 -0.06 0.13 0.14 0.06 0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 0.12 0.16 0.08 0.25 0.04 0.13 7 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 -0.14 -0.10 -0.08 8 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 0.18 -0.17 0.07 9 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 -0.01 0.33 -0.05 10 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 -0.12 -0.08 -0.09 11 6 0.05 0.04 -0.07 0.14 -0.15 0.09 -0.15 0.00 -0.09 12 1 0.16 0.01 -0.39 0.03 0.11 0.03 0.13 -0.31 0.00 13 1 0.11 0.02 -0.24 0.18 0.03 0.17 0.10 0.22 0.05 14 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 -0.13 0.00 -0.11 15 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 -0.01 0.01 16 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 17 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 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 -- 707.4798 712.6572 747.4733 Red. masses -- 1.4132 1.7393 1.1259 Frc consts -- 0.4167 0.5205 0.3706 IR Inten -- 21.3714 0.6510 7.5502 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 2 6 0.01 0.00 0.01 -0.02 0.00 0.03 -0.01 0.00 0.01 3 6 0.05 -0.01 -0.11 0.07 0.00 -0.14 -0.02 0.01 0.05 4 6 -0.04 -0.01 0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 5 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 6 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 7 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 8 1 -0.03 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 9 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 10 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 11 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 12 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 13 1 -0.09 0.01 0.14 0.05 0.01 -0.12 0.05 0.00 -0.09 14 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.29 -0.09 0.62 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 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 -- 813.7931 822.3717 855.4696 Red. masses -- 1.2849 5.2392 2.8851 Frc consts -- 0.5014 2.0876 1.2440 IR Inten -- 51.7705 5.3562 28.5137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 2 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 4 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 5 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 6 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 7 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 8 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 10 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 11 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 12 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 13 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 14 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 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 -- 893.4039 897.8506 945.4762 Red. masses -- 4.4353 1.6033 1.5383 Frc consts -- 2.0858 0.7615 0.8102 IR Inten -- 84.1854 16.6224 6.3033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.04 0.00 -0.06 0.04 -0.02 0.00 2 6 -0.06 0.09 -0.07 0.04 0.00 -0.07 0.03 -0.04 0.05 3 6 -0.04 0.06 0.05 -0.03 0.00 0.06 -0.02 0.00 -0.01 4 6 0.02 -0.05 0.00 0.04 0.01 -0.08 -0.03 -0.02 0.02 5 6 -0.06 -0.12 0.03 -0.04 0.04 0.11 0.02 0.10 0.03 6 6 -0.04 -0.01 0.00 -0.03 0.00 0.07 0.03 0.02 -0.01 7 1 -0.05 0.10 0.16 0.08 0.04 -0.08 -0.17 -0.38 0.02 8 1 -0.21 -0.10 0.26 -0.16 -0.01 0.32 0.01 0.03 0.11 9 1 -0.25 0.07 0.10 -0.22 0.00 0.42 0.10 -0.04 -0.12 10 6 0.06 0.11 0.02 0.00 -0.03 0.00 -0.06 0.04 -0.06 11 6 0.10 -0.07 0.04 -0.02 -0.01 0.00 -0.05 -0.11 -0.05 12 1 0.03 -0.13 -0.33 0.31 0.04 -0.53 0.08 0.09 -0.02 13 1 -0.08 0.06 -0.08 0.20 -0.03 -0.33 0.02 -0.06 0.18 14 1 0.03 -0.09 0.35 0.10 0.02 -0.02 0.42 0.05 0.18 15 8 -0.10 0.29 -0.03 0.02 -0.05 0.01 -0.01 0.02 0.00 16 8 0.19 -0.09 0.06 -0.04 0.02 -0.01 0.01 -0.01 0.00 17 16 -0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 -0.01 0.00 18 1 -0.05 0.17 0.29 -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 -- 955.6377 962.5833 985.6932 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0082 1.4732 3.7736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 0.06 0.00 -0.12 2 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 -0.04 0.01 0.07 3 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 0.01 0.00 -0.02 4 6 -0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 0.02 5 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 0.05 0.01 -0.09 6 6 0.00 -0.02 0.01 -0.03 0.02 0.07 -0.07 0.00 0.14 7 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 0.01 0.05 0.02 8 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 -0.23 -0.02 0.43 9 1 -0.21 0.06 0.17 -0.23 -0.03 0.55 0.13 0.01 -0.28 10 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 0.01 -0.01 0.01 11 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 12 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 -0.18 0.01 0.38 13 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 0.30 -0.01 -0.57 14 1 0.30 0.04 0.12 -0.04 -0.01 0.00 0.06 0.01 -0.02 15 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 16 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 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 -- 1040.5458 1058.0082 1106.3713 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5258 19.8327 4.0099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.13 -0.05 2 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 -0.03 0.01 4 6 -0.02 0.00 0.04 0.00 0.00 -0.01 0.01 0.04 0.01 5 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 0.01 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 -0.07 0.02 0.10 -0.43 0.16 0.56 -0.02 -0.05 -0.01 8 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 -0.04 0.34 -0.02 9 1 -0.04 0.01 0.01 -0.03 0.01 0.02 0.49 0.18 0.27 10 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 -0.01 0.01 -0.01 11 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 -0.02 -0.01 12 1 -0.07 -0.02 0.07 0.01 0.00 0.01 0.53 0.07 0.28 13 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 -0.29 0.03 14 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 0.05 0.00 0.05 15 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 0.01 0.00 0.00 17 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 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 -- 1166.9199 1178.5468 1194.4479 Red. masses -- 1.3699 11.5617 1.0587 Frc consts -- 1.0991 9.4616 0.8899 IR Inten -- 11.9720 266.7291 1.8178 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 0.01 0.01 3 6 -0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 0.03 -0.01 4 6 0.02 0.08 0.02 0.01 0.02 0.01 -0.01 -0.04 -0.01 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.02 0.05 -0.01 -0.19 0.09 0.24 0.00 0.04 0.01 8 1 0.13 0.53 0.07 0.05 0.21 0.02 0.14 0.63 0.08 9 1 -0.28 -0.13 -0.15 -0.18 -0.07 -0.10 -0.27 -0.05 -0.14 10 6 0.00 -0.05 0.01 0.04 -0.05 -0.06 0.01 0.00 0.00 11 6 0.01 -0.05 0.00 0.01 0.00 -0.04 0.00 0.01 0.00 12 1 0.29 0.02 0.15 0.11 0.02 0.06 -0.24 -0.08 -0.12 13 1 -0.34 0.45 -0.17 -0.13 0.19 -0.07 0.36 -0.48 0.18 14 1 0.18 0.01 0.07 0.03 0.01 0.25 -0.02 -0.01 0.00 15 8 0.00 0.01 0.00 0.11 -0.30 -0.01 0.00 0.00 0.00 16 8 -0.02 0.01 -0.01 0.47 -0.18 0.16 0.00 0.00 0.00 17 16 0.01 -0.01 0.00 -0.29 0.24 -0.07 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 -- 1271.4445 1301.9258 1322.5938 Red. masses -- 1.3234 1.1476 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0049 27.1009 23.0314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 2 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 3 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 5 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 6 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 7 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 8 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 9 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 10 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 11 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 12 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 13 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 14 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 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 -- 1359.6780 1382.1799 1448.1057 Red. masses -- 1.9047 1.9547 6.5219 Frc consts -- 2.0747 2.2001 8.0579 IR Inten -- 7.2010 14.5226 16.7660 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 -0.04 0.14 -0.02 -0.07 0.18 -0.03 2 6 0.10 -0.06 0.05 0.05 0.02 0.03 0.22 -0.06 0.12 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 -0.25 0.28 -0.12 4 6 0.04 0.09 0.03 0.04 0.09 0.02 -0.11 -0.35 -0.06 5 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 0.18 0.15 0.09 6 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 0.02 0.12 0.02 8 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 -0.15 -0.39 -0.08 9 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 -0.02 -0.05 -0.02 10 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 0.05 -0.01 0.02 11 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 0.05 0.02 0.03 12 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 -0.07 0.02 -0.04 13 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 -0.29 0.25 -0.14 14 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 -0.22 -0.09 -0.10 15 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 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 -- 1572.7458 1651.0912 1658.8219 Red. masses -- 8.3366 9.6259 9.8553 Frc consts -- 12.1495 15.4609 15.9778 IR Inten -- 140.3120 98.3876 18.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 2 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 5 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 6 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 7 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 8 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 9 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 10 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 11 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 12 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 13 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 14 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.00 -0.03 0.01 -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 -- 1734.2718 2707.7506 2709.9322 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0371 4.7355 4.7332 IR Inten -- 48.6523 34.8086 63.6050 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.25 -0.17 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 0.00 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 8 1 0.09 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 11 6 0.02 -0.01 0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 12 1 -0.04 -0.18 -0.02 0.00 0.01 0.00 0.01 -0.05 0.01 13 1 0.02 -0.27 0.01 0.00 0.00 0.00 0.01 0.01 0.01 14 1 0.00 -0.02 0.00 0.02 -0.07 0.00 -0.16 0.52 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 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 -- 2743.8977 2746.8373 2756.4933 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5728 50.2104 71.8565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 0.01 -0.05 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 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 6 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 8 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 9 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 13 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 14 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 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 -- 2761.2274 2765.5639 2776.0071 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7895 IR Inten -- 225.1902 209.4652 111.9582 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 2 6 0.00 0.00 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 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 7 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 8 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 9 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 10 6 0.03 0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 11 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 12 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 13 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 14 1 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 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 -0.21 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 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 897.255582612.424453048.91787 X 0.99981 0.00227 0.01922 Y -0.00237 0.99998 0.00495 Z -0.01921 -0.00500 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) 0.09653 0.03315 0.02841 Rotational constants (GHZ): 2.01140 0.69083 0.59193 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.5 (Joules/Mol) 82.76780 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.11 155.03 227.78 314.03 (Kelvin) 344.26 419.85 437.40 500.77 603.78 628.08 644.93 704.12 803.14 1017.90 1025.35 1075.45 1170.87 1183.21 1230.83 1285.41 1291.81 1360.33 1374.95 1384.94 1418.19 1497.11 1522.24 1591.82 1678.94 1695.66 1718.54 1829.32 1873.18 1902.92 1956.27 1988.65 2083.50 2262.83 2375.55 2386.67 2495.23 3895.84 3898.98 3947.85 3952.08 3965.97 3972.79 3979.02 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 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 0.857348D-44 -44.066843 -101.467656 Total V=0 0.400222D+17 16.602301 38.228210 Vib (Bot) 0.104651D-57 -57.980256 -133.504474 Vib (Bot) 1 0.312158D+01 0.494374 1.138338 Vib (Bot) 2 0.213955D+01 0.330322 0.760594 Vib (Bot) 3 0.190166D+01 0.279133 0.642728 Vib (Bot) 4 0.127764D+01 0.106408 0.245014 Vib (Bot) 5 0.906922D+00 -0.042430 -0.097699 Vib (Bot) 6 0.819747D+00 -0.086320 -0.198759 Vib (Bot) 7 0.654682D+00 -0.183970 -0.423606 Vib (Bot) 8 0.624153D+00 -0.204709 -0.471360 Vib (Bot) 9 0.530757D+00 -0.275105 -0.633452 Vib (Bot) 10 0.418530D+00 -0.378274 -0.871008 Vib (Bot) 11 0.397093D+00 -0.401108 -0.923585 Vib (Bot) 12 0.383114D+00 -0.416672 -0.959422 Vib (Bot) 13 0.338981D+00 -0.469825 -1.081812 Vib (Bot) 14 0.278913D+00 -0.554532 -1.276857 Vib (V=0) 0.488525D+03 2.688887 6.191392 Vib (V=0) 1 0.366137D+01 0.563643 1.297836 Vib (V=0) 2 0.269719D+01 0.430912 0.992212 Vib (V=0) 3 0.246629D+01 0.392045 0.902717 Vib (V=0) 4 0.187199D+01 0.272304 0.627003 Vib (V=0) 5 0.153562D+01 0.186284 0.428934 Vib (V=0) 6 0.146020D+01 0.164413 0.378574 Vib (V=0) 7 0.132378D+01 0.121815 0.280489 Vib (V=0) 8 0.129973D+01 0.113853 0.262156 Vib (V=0) 9 0.122918D+01 0.089615 0.206347 Vib (V=0) 10 0.115205D+01 0.061471 0.141542 Vib (V=0) 11 0.113850D+01 0.056333 0.129712 Vib (V=0) 12 0.112990D+01 0.053041 0.122131 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956972D+06 5.980899 13.771529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000302 0.000004336 0.000001894 2 6 -0.000003261 -0.000000497 -0.000004611 3 6 0.000009542 0.000010050 0.000008425 4 6 0.000008791 -0.000006299 0.000005307 5 6 -0.000003201 -0.000001251 -0.000002092 6 6 0.000003727 -0.000002884 -0.000000495 7 1 0.000001951 -0.000000822 -0.000005531 8 1 0.000000337 0.000000032 -0.000000717 9 1 0.000000729 0.000000051 -0.000001289 10 6 -0.000013692 -0.000004596 0.000003678 11 6 -0.000007820 0.000003437 -0.000001865 12 1 -0.000001269 0.000000013 0.000002304 13 1 -0.000000454 -0.000000051 0.000000838 14 1 0.000000314 0.000000112 -0.000001437 15 8 0.000004469 -0.000008408 0.000011097 16 8 -0.000002496 0.000000004 0.000002141 17 16 0.000003022 0.000009138 -0.000016859 18 1 0.000000392 -0.000001517 -0.000004103 19 1 -0.000001385 -0.000000845 0.000003314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016859 RMS 0.000005100 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018476 RMS 0.000004809 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 --- -0.04652 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01726 0.01966 0.02277 0.02299 Eigenvalues --- 0.02520 0.02690 0.02820 0.03043 0.03252 Eigenvalues --- 0.03491 0.06192 0.07603 0.07986 0.08865 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13813 0.14800 0.14982 0.16397 Eigenvalues --- 0.19366 0.22338 0.25542 0.26235 0.26445 Eigenvalues --- 0.26658 0.27211 0.27428 0.27737 0.28039 Eigenvalues --- 0.30883 0.40265 0.41083 0.43441 0.45176 Eigenvalues --- 0.49210 0.62198 0.64062 0.67295 0.70976 Eigenvalues --- 0.92283 Eigenvectors required to have negative eigenvalues: R15 D28 D20 D30 D17 1 0.69506 -0.31199 0.28439 -0.25506 0.24062 R14 R19 A29 R9 R7 1 0.16533 -0.16022 0.14718 -0.12453 -0.11180 Angle between quadratic step and forces= 74.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026715 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75785 0.00001 0.00000 0.00000 0.00000 2.75785 R7 2.58993 -0.00001 0.00000 0.00000 0.00000 2.58993 R8 2.76109 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59241 -0.00001 0.00000 -0.00001 -0.00001 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R14 4.17140 0.00000 0.00000 -0.00028 -0.00028 4.17112 R15 3.92640 0.00001 0.00000 -0.00037 -0.00037 3.92602 R16 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R17 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R18 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R19 2.74753 -0.00001 0.00000 0.00000 0.00000 2.74753 R20 2.69828 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10301 0.00000 0.00000 -0.00002 -0.00002 2.10299 A9 2.11015 0.00001 0.00000 0.00001 0.00001 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A12 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A13 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A20 1.67294 0.00002 0.00000 0.00011 0.00011 1.67305 A21 2.13124 0.00000 0.00000 -0.00002 -0.00002 2.13122 A22 1.97820 0.00000 0.00000 0.00003 0.00003 1.97823 A23 1.72920 -0.00002 0.00000 -0.00017 -0.00017 1.72903 A24 2.12639 0.00000 0.00000 -0.00001 -0.00001 2.12638 A25 2.14664 0.00000 0.00000 0.00000 0.00000 2.14664 A26 1.94798 0.00000 0.00000 -0.00001 -0.00001 1.94797 A27 1.87592 0.00002 0.00000 0.00033 0.00033 1.87624 A28 2.12805 0.00002 0.00000 0.00018 0.00018 2.12823 A29 2.24695 0.00000 0.00000 0.00002 0.00002 2.24697 D1 -0.02045 0.00000 0.00000 0.00002 0.00002 -0.02043 D2 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D3 3.12316 0.00000 0.00000 0.00002 0.00002 3.12319 D4 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00677 D5 -0.00472 0.00000 0.00000 -0.00012 -0.00012 -0.00484 D6 3.13774 0.00000 0.00000 -0.00015 -0.00015 3.13759 D7 3.13494 0.00000 0.00000 -0.00013 -0.00013 3.13481 D8 -0.00579 0.00000 0.00000 -0.00016 -0.00016 -0.00595 D9 0.02932 0.00000 0.00000 0.00022 0.00022 0.02953 D10 3.03840 0.00000 0.00000 0.00012 0.00012 3.03852 D11 -3.12345 0.00000 0.00000 0.00023 0.00023 -3.12322 D12 -0.11436 0.00000 0.00000 0.00013 0.00013 -0.11423 D13 -0.01373 0.00000 0.00000 -0.00034 -0.00034 -0.01407 D14 3.00464 0.00000 0.00000 -0.00037 -0.00037 3.00427 D15 -3.02225 0.00000 0.00000 -0.00024 -0.00024 -3.02249 D16 -0.00388 0.00000 0.00000 -0.00027 -0.00027 -0.00415 D17 2.88355 0.00000 0.00000 0.00004 0.00004 2.88359 D18 -1.92657 0.00001 0.00000 0.00014 0.00014 -1.92643 D19 -0.10152 0.00000 0.00000 0.00000 0.00000 -0.10151 D20 -0.39422 0.00000 0.00000 -0.00007 -0.00007 -0.39428 D21 1.07885 0.00001 0.00000 0.00004 0.00004 1.07889 D22 2.90390 0.00000 0.00000 -0.00010 -0.00010 2.90380 D23 -0.01029 0.00000 0.00000 0.00025 0.00025 -0.01004 D24 -3.13240 0.00000 0.00000 0.00029 0.00029 -3.13211 D25 -3.03011 0.00000 0.00000 0.00028 0.00028 -3.02983 D26 0.13097 0.00000 0.00000 0.00032 0.00032 0.13130 D27 -3.04845 0.00000 0.00000 0.00015 0.00015 -3.04830 D28 0.49604 0.00000 0.00000 0.00018 0.00018 0.49622 D29 -0.03370 0.00000 0.00000 0.00012 0.00012 -0.03359 D30 -2.77240 0.00000 0.00000 0.00015 0.00015 -2.77225 D31 0.02014 0.00000 0.00000 -0.00002 -0.00002 0.02013 D32 -3.12235 0.00000 0.00000 0.00001 0.00001 -3.12234 D33 3.14140 0.00000 0.00000 -0.00006 -0.00006 3.14134 D34 -0.00110 0.00000 0.00000 -0.00003 -0.00003 -0.00113 D35 -0.98894 0.00000 0.00000 0.00049 0.00049 -0.98845 D36 3.13209 0.00000 0.00000 0.00052 0.00052 3.13261 D37 -1.33178 0.00000 0.00000 -0.00007 -0.00007 -1.33185 D38 -1.82014 0.00000 0.00000 -0.00027 -0.00027 -1.82042 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000854 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-8.334717D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0839 -DE/DX = 0.0 ! ! R14 R(7,15) 2.2074 -DE/DX = 0.0 ! ! R15 R(10,15) 2.0778 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0838 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0851 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1832 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8776 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9391 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6885 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3093 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.999 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1584 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4935 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9024 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5121 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6123 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4941 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6095 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0024 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3784 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6459 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5296 -DE/DX = 0.0 ! ! A19 A(3,10,7) 124.01 -DE/DX = 0.0 ! ! A20 A(3,10,15) 95.8523 -DE/DX = 0.0 ! ! A21 A(3,10,18) 122.1109 -DE/DX = 0.0 ! ! A22 A(7,10,18) 113.3423 -DE/DX = 0.0 ! ! A23 A(15,10,18) 99.0756 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.8332 -DE/DX = 0.0 ! ! A25 A(4,11,19) 122.9933 -DE/DX = 0.0 ! ! A26 A(14,11,19) 111.6111 -DE/DX = 0.0 ! ! A27 A(7,15,17) 107.4821 -DE/DX = 0.0 ! ! A28 A(10,15,17) 121.9284 -DE/DX = 0.0 ! ! A29 A(15,17,16) 128.7405 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1715 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.4961 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.944 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3884 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2704 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7793 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6186 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3316 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6797 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.0876 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.9605 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.5525 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7867 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 172.1531 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -173.1622 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2224 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 165.2153 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -110.3843 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -5.8164 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -22.5869 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 61.8135 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 166.3814 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5899 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.4731 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.6125 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 7.5043 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -174.6631 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 28.4211 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.9311 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -158.8469 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1542 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.8975 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.9887 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.063 -DE/DX = 0.0 ! ! D35 D(3,10,15,17) -56.6622 -DE/DX = 0.0 ! ! D36 D(18,10,15,17) 179.4553 -DE/DX = 0.0 ! ! D37 D(7,15,17,16) -76.3054 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 14:03:40 2018.