Entering Link 1 = C:\G09W\l1.exe PID= 11288. 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 15-Dec-2017 ****************************************** %chk=H:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_TS_PM6. 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 -0.13838 -1.30909 1.58119 C 0.50217 -2.04597 0.54339 C 1.00762 -1.35414 -0.53603 C 1.42811 0.06315 -0.39074 C 0.74888 0.82619 0.68985 C -0.2205 0.06004 1.50094 H 0.44884 -3.12966 0.54495 H -0.65879 -1.85687 2.36731 H -0.79547 0.63022 2.23139 C 2.37467 0.57897 -1.18767 C 1.00045 2.11873 0.94826 H 2.73089 1.59674 -1.11004 H 2.8591 0.0201 -1.97538 H 1.70938 2.71349 0.39161 H 0.50659 2.6746 1.7317 S -1.62783 0.04992 -0.44311 O -0.76539 -0.80926 -1.23683 O -2.02152 1.40895 -0.58107 H 1.3219 -1.87206 -1.44372 Add virtual bond connecting atoms O17 and C3 Dist= 3.75D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4249 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3739 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3781 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.085 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4855 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.9828 calculate D2E/DX2 analytically ! ! R8 R(3,19) 1.0913 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.487 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.3406 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.478 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.3419 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0905 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0811 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0805 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0801 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4533 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.4216 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9776 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.6766 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.945 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4069 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 119.5627 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 121.3695 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4094 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 94.9809 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 121.2547 calculate D2E/DX2 analytically ! ! A10 A(4,3,17) 91.4612 calculate D2E/DX2 analytically ! ! A11 A(4,3,19) 116.9134 calculate D2E/DX2 analytically ! ! A12 A(17,3,19) 95.3917 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.5535 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.5866 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 123.8531 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.6178 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 123.2679 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 121.1026 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.6241 calculate D2E/DX2 analytically ! ! A20 A(1,6,9) 120.8909 calculate D2E/DX2 analytically ! ! A21 A(5,6,9) 116.2534 calculate D2E/DX2 analytically ! ! A22 A(4,10,12) 123.5181 calculate D2E/DX2 analytically ! ! A23 A(4,10,13) 123.4307 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 113.0512 calculate D2E/DX2 analytically ! ! A25 A(5,11,14) 123.6627 calculate D2E/DX2 analytically ! ! A26 A(5,11,15) 123.3438 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 112.9916 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 132.572 calculate D2E/DX2 analytically ! ! A29 A(3,17,16) 120.0054 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.0793 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -171.8925 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 171.7245 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) 0.9113 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -23.9962 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,9) 173.6085 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 163.366 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,9) 0.9708 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 26.616 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -68.0204 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,19) -167.4147 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -162.7444 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,17) 102.6192 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,19) 3.2249 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -26.3149 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 152.7739 calculate D2E/DX2 analytically ! ! D17 D(17,3,4,5) 70.3278 calculate D2E/DX2 analytically ! ! D18 D(17,3,4,10) -110.5833 calculate D2E/DX2 analytically ! ! D19 D(19,3,4,5) 167.1253 calculate D2E/DX2 analytically ! ! D20 D(19,3,4,10) -13.7859 calculate D2E/DX2 analytically ! ! D21 D(2,3,17,16) 62.9697 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,16) -57.7263 calculate D2E/DX2 analytically ! ! D23 D(19,3,17,16) -174.9336 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 1.8908 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) -179.3389 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -177.1647 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 1.6056 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,12) -178.6902 calculate D2E/DX2 analytically ! ! D29 D(3,4,10,13) 1.4199 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,12) 0.3199 calculate D2E/DX2 analytically ! ! D31 D(5,4,10,13) -179.5699 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,1) 22.5836 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,9) -174.2383 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,1) -156.2156 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,9) 6.9625 calculate D2E/DX2 analytically ! ! D36 D(4,5,11,14) 0.4297 calculate D2E/DX2 analytically ! ! D37 D(4,5,11,15) 179.8903 calculate D2E/DX2 analytically ! ! D38 D(6,5,11,14) 179.1347 calculate D2E/DX2 analytically ! ! D39 D(6,5,11,15) -1.4047 calculate D2E/DX2 analytically ! ! D40 D(18,16,17,3) 108.8753 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138376 -1.309090 1.581190 2 6 0 0.502170 -2.045969 0.543386 3 6 0 1.007618 -1.354136 -0.536032 4 6 0 1.428108 0.063146 -0.390741 5 6 0 0.748877 0.826187 0.689853 6 6 0 -0.220495 0.060040 1.500936 7 1 0 0.448844 -3.129664 0.544951 8 1 0 -0.658787 -1.856870 2.367310 9 1 0 -0.795468 0.630224 2.231393 10 6 0 2.374672 0.578967 -1.187674 11 6 0 1.000446 2.118728 0.948262 12 1 0 2.730893 1.596743 -1.110041 13 1 0 2.859099 0.020104 -1.975382 14 1 0 1.709377 2.713493 0.391608 15 1 0 0.506591 2.674596 1.731697 16 16 0 -1.627831 0.049916 -0.443107 17 8 0 -0.765392 -0.809259 -1.236831 18 8 0 -2.021515 1.408951 -0.581069 19 1 0 1.321899 -1.872057 -1.443717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424895 0.000000 3 C 2.407895 1.378134 0.000000 4 C 2.867999 2.485623 1.485466 0.000000 5 C 2.478126 2.886451 2.514667 1.487034 0.000000 6 C 1.373936 2.423720 2.767200 2.509252 1.478012 7 H 2.175571 1.085007 2.152499 3.468215 3.969858 8 H 1.090356 2.170318 3.385121 3.955811 3.463261 9 H 2.148365 3.419831 3.853238 3.484459 2.190833 10 C 4.188887 3.659661 2.455679 1.340581 2.495884 11 C 3.667076 4.213894 3.776766 2.490229 1.341911 12 H 4.890736 4.579343 3.465090 2.136951 2.785994 13 H 4.837439 4.020941 2.718133 2.135574 3.493749 14 H 4.583718 4.912521 4.230672 2.777683 2.138559 15 H 4.038365 4.867837 4.650194 3.489070 2.135593 16 S 2.857123 3.146873 2.987572 3.056416 2.744984 17 O 2.929884 2.511043 1.982820 2.507668 2.946151 18 O 3.950864 4.423783 4.100284 3.707737 3.103213 19 H 3.405789 2.156567 1.091287 2.205686 3.487262 6 7 8 9 10 6 C 0.000000 7 H 3.396488 0.000000 8 H 2.148778 2.483514 0.000000 9 H 1.090537 4.304551 2.494552 0.000000 10 C 3.772638 4.523798 5.270018 4.662878 0.000000 11 C 2.456490 5.292688 4.535651 2.662213 2.970115 12 H 4.229580 5.503242 5.958972 4.953238 1.081105 13 H 4.644382 4.699196 5.895551 5.605806 1.080500 14 H 3.463499 5.979544 5.513603 3.741533 2.737325 15 H 2.723565 5.924621 4.721895 2.474775 4.050199 16 S 2.400000 3.924101 3.531759 2.860513 4.105400 17 O 2.923690 3.167554 3.754822 3.755209 3.433597 18 O 3.065612 5.288631 4.606034 3.165367 4.514787 19 H 3.844861 2.509701 4.295029 4.924539 2.679815 11 12 13 14 15 11 C 0.000000 12 H 2.739257 0.000000 13 H 4.050495 1.803065 0.000000 14 H 1.079904 2.132035 3.765481 0.000000 15 H 1.080117 3.766266 5.130600 1.801123 0.000000 16 S 3.622669 4.672895 4.741445 4.350672 4.021750 17 O 4.057822 4.246049 3.790809 4.602834 4.750510 18 O 3.460475 4.785442 5.262452 4.070318 3.652679 19 H 4.663825 3.758880 2.495180 4.954374 5.605358 16 17 18 19 16 S 0.000000 17 O 1.453265 0.000000 18 O 1.421618 2.632171 0.000000 19 H 3.660069 2.351409 4.763149 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138376 1.309090 1.581190 2 6 0 -0.502170 2.045969 0.543386 3 6 0 -1.007618 1.354136 -0.536032 4 6 0 -1.428108 -0.063146 -0.390741 5 6 0 -0.748877 -0.826187 0.689853 6 6 0 0.220495 -0.060040 1.500936 7 1 0 -0.448844 3.129664 0.544951 8 1 0 0.658787 1.856870 2.367310 9 1 0 0.795468 -0.630224 2.231393 10 6 0 -2.374672 -0.578967 -1.187674 11 6 0 -1.000446 -2.118728 0.948262 12 1 0 -2.730893 -1.596743 -1.110041 13 1 0 -2.859099 -0.020104 -1.975382 14 1 0 -1.709377 -2.713493 0.391608 15 1 0 -0.506591 -2.674596 1.731697 16 16 0 1.627831 -0.049916 -0.443107 17 8 0 0.765392 0.809259 -1.236831 18 8 0 2.021515 -1.408951 -0.581069 19 1 0 -1.321899 1.872057 -1.443717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2928437 1.0856858 0.9278428 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.261493265317 2.473821542971 2.988016343222 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.948963149796 3.866321133322 1.026851003608 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 -1.904121538475 2.558946302497 -1.012953399299 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 -2.698732673200 -0.119328473278 -0.738393199726 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 -1.415172206200 -1.561267083988 1.303633521114 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 0.416675499077 -0.113459208536 2.836358262153 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 -0.848191466378 5.914207887633 1.029808425006 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 1.244927606495 3.508975653136 4.473567850806 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 1.503216925191 -1.190950892230 4.216721944002 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 -4.487479470731 -1.094088767898 -2.244378315985 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 -1.890568895836 -4.003815555238 1.791955761386 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 -5.160639742188 -3.017406623986 -2.097673207110 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 -5.402913755960 -0.037990686091 -3.732930708668 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 -3.230254413987 -5.127758422070 0.740032150611 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 H15 Shell 15 S 6 bf 39 - 39 -0.957318272218 -5.054253908561 3.272433354304 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 S16 Shell 16 SPD 6 bf 40 - 48 3.076155117407 -0.094327812919 -0.837350598400 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 49 - 52 1.446381718152 1.529277754812 -2.337271583499 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 O18 Shell 18 SP 6 bf 53 - 56 3.820109875134 -2.662531821566 -1.098060995146 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 H19 Shell 19 S 6 bf 57 - 57 -2.498026486677 3.537675193789 -2.728229464227 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 348.7828837106 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) = 0.855540329786E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.19D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.95D-05 Max=9.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.26D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.22D-06 Max=2.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=5.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=1.39D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.39D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.96D-09 Max=4.41D-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 -- -1.17214 -1.10834 -1.07836 -1.01386 -0.99021 Alpha occ. eigenvalues -- -0.90007 -0.84501 -0.77046 -0.74460 -0.71698 Alpha occ. eigenvalues -- -0.63216 -0.60621 -0.59874 -0.58368 -0.54521 Alpha occ. eigenvalues -- -0.53901 -0.52558 -0.52137 -0.50945 -0.48977 Alpha occ. eigenvalues -- -0.47354 -0.45285 -0.44223 -0.43365 -0.42672 Alpha occ. eigenvalues -- -0.40164 -0.37181 -0.34797 -0.31019 Alpha virt. eigenvalues -- -0.03005 -0.01426 0.02201 0.02988 0.04420 Alpha virt. eigenvalues -- 0.08673 0.10494 0.13652 0.13909 0.15293 Alpha virt. eigenvalues -- 0.16653 0.17817 0.19093 0.19720 0.20835 Alpha virt. eigenvalues -- 0.21247 0.21352 0.21600 0.22019 0.22409 Alpha virt. eigenvalues -- 0.22752 0.22833 0.23844 0.28436 0.29390 Alpha virt. eigenvalues -- 0.29871 0.30666 0.33516 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17214 -1.10834 -1.07836 -1.01386 -0.99021 1 1 C 1S 0.08183 -0.26055 -0.20671 0.39207 -0.12246 2 1PX -0.00156 0.03356 0.03354 -0.01856 -0.03646 3 1PY -0.02964 0.04713 0.04677 0.00160 0.12310 4 1PZ -0.03144 0.07861 0.04527 -0.06170 -0.05181 5 2 C 1S 0.06409 -0.26008 -0.19008 0.33770 0.18934 6 1PX 0.00925 -0.00996 0.00883 0.04790 -0.06342 7 1PY -0.03658 0.10432 0.07287 -0.06071 -0.01920 8 1PZ -0.00349 0.01740 -0.00106 0.04958 -0.11714 9 3 C 1S 0.06896 -0.27802 -0.20473 0.08467 0.38292 10 1PX 0.02314 -0.03856 0.02000 0.08055 -0.03552 11 1PY -0.02584 0.04576 0.03524 0.12180 -0.02052 12 1PZ 0.02250 -0.07263 -0.06422 0.10304 0.00204 13 4 C 1S 0.08068 -0.26984 -0.27085 -0.33593 0.27327 14 1PX 0.03383 -0.04486 -0.01011 0.08898 -0.08881 15 1PY 0.00449 -0.03438 0.00064 0.14218 0.12715 16 1PZ 0.01591 -0.03328 -0.03470 0.04964 -0.14718 17 5 C 1S 0.10500 -0.24402 -0.28229 -0.27710 -0.34109 18 1PX 0.02884 -0.00319 0.00588 0.10201 -0.07899 19 1PY 0.02674 -0.06670 -0.02947 0.12744 0.11898 20 1PZ -0.01133 0.01622 0.00654 0.07550 -0.13963 21 6 C 1S 0.11456 -0.23837 -0.23003 0.16485 -0.34528 22 1PX 0.00003 0.05605 0.05663 0.03509 0.03882 23 1PY 0.00880 -0.06259 -0.02199 0.17770 0.05577 24 1PZ -0.04794 0.05195 0.03555 0.03128 0.00385 25 7 H 1S 0.01490 -0.07451 -0.05485 0.12661 0.07626 26 8 H 1S 0.02151 -0.07641 -0.06266 0.15315 -0.05272 27 9 H 1S 0.03821 -0.06567 -0.07900 0.04722 -0.16298 28 10 C 1S 0.02272 -0.11505 -0.14766 -0.36118 0.28087 29 1PX 0.01553 -0.05048 -0.05217 -0.08305 0.05679 30 1PY 0.00528 -0.02897 -0.02560 -0.01627 0.08417 31 1PZ 0.01048 -0.04189 -0.05047 -0.07951 0.02568 32 11 C 1S 0.03636 -0.09624 -0.15248 -0.30012 -0.34797 33 1PX 0.01050 -0.00819 -0.01193 0.00776 -0.05105 34 1PY 0.02487 -0.06126 -0.07778 -0.08935 -0.10745 35 1PZ -0.00660 0.01360 0.01725 0.04886 -0.01283 36 12 H 1S 0.00775 -0.03817 -0.05489 -0.15516 0.07860 37 13 H 1S 0.00635 -0.03883 -0.04901 -0.12603 0.13113 38 14 H 1S 0.01064 -0.03364 -0.05555 -0.13667 -0.11000 39 15 H 1S 0.01271 -0.02993 -0.05166 -0.09830 -0.15153 40 16 S 1S 0.61939 0.06634 0.10357 0.00340 -0.01133 41 1PX -0.08821 0.18295 -0.14612 0.01928 0.02811 42 1PY -0.13176 -0.29211 0.26783 -0.01853 -0.02651 43 1PZ -0.13856 0.01645 -0.15483 0.04492 -0.03567 44 1D 0 -0.03970 -0.02347 0.01298 -0.00213 -0.00842 45 1D+1 0.02606 -0.01647 0.03782 -0.00776 0.00160 46 1D-1 -0.02218 0.02342 -0.04043 0.00739 0.00516 47 1D+2 -0.05066 -0.04258 0.02036 -0.00391 -0.00610 48 1D-2 -0.07100 -0.00593 -0.02165 0.00027 -0.00557 49 17 O 1S 0.39513 -0.34267 0.53828 -0.07667 0.02001 50 1PX 0.11564 -0.00700 0.13703 -0.02096 -0.05212 51 1PY -0.15893 0.03011 -0.10282 0.03088 0.01748 52 1PZ 0.12091 -0.09224 0.08105 0.01090 0.00291 53 18 O 1S 0.46803 0.45961 -0.31550 0.04428 0.08114 54 1PX -0.09391 -0.03070 0.01568 0.00112 0.00300 55 1PY 0.24876 0.15362 -0.07128 0.01102 0.01727 56 1PZ 0.00724 0.01741 -0.03370 0.00837 -0.00932 57 19 H 1S 0.01634 -0.08684 -0.06449 0.01114 0.17540 6 7 8 9 10 O O O O O Eigenvalues -- -0.90007 -0.84501 -0.77046 -0.74460 -0.71698 1 1 C 1S 0.29064 0.27390 -0.06093 -0.14092 0.20800 2 1PX 0.08115 -0.01648 0.08310 -0.01128 0.10907 3 1PY -0.14062 0.24227 -0.19052 -0.00815 -0.01126 4 1PZ 0.09994 -0.02023 0.09451 -0.07716 0.13422 5 2 C 1S -0.26261 0.31261 -0.10146 0.10785 -0.23737 6 1PX 0.09428 0.09952 -0.08213 -0.04807 0.02482 7 1PY -0.02041 0.08812 0.00477 0.04967 -0.13099 8 1PZ 0.19158 0.16270 -0.18863 -0.07663 0.06823 9 3 C 1S -0.32422 -0.18720 0.25895 0.02116 0.13862 10 1PX -0.05808 0.04774 -0.03858 -0.02528 -0.11788 11 1PY -0.13615 0.14378 0.12442 0.11147 -0.21355 12 1PZ -0.06771 0.06168 -0.16135 0.07037 -0.11133 13 4 C 1S 0.12394 -0.15380 -0.23054 -0.09545 0.18774 14 1PX -0.14624 -0.16453 -0.11541 -0.04445 0.03674 15 1PY -0.10897 -0.15237 0.17721 -0.00785 0.18137 16 1PZ -0.11573 -0.09338 -0.21876 -0.02837 -0.05840 17 5 C 1S -0.14263 -0.13741 -0.22032 -0.01903 -0.20229 18 1PX 0.03293 -0.11371 0.15234 0.08591 -0.12498 19 1PY 0.16622 -0.25059 -0.13687 -0.00849 -0.07918 20 1PZ -0.02109 -0.00215 0.22960 0.04640 -0.11216 21 6 C 1S 0.26977 -0.24430 0.27575 0.04326 -0.13542 22 1PX 0.05917 0.04517 0.12324 0.05007 0.10760 23 1PY 0.16368 0.11579 -0.05554 -0.10124 0.23417 24 1PZ 0.06918 0.06471 0.16302 -0.06225 0.08453 25 7 H 1S -0.12705 0.19429 -0.04585 0.07666 -0.18791 26 8 H 1S 0.15214 0.18138 -0.02058 -0.10402 0.18405 27 9 H 1S 0.11553 -0.10410 0.24641 0.04362 -0.06737 28 10 C 1S 0.37217 0.26466 0.17283 0.10562 -0.22850 29 1PX 0.01858 -0.05782 -0.11010 -0.06364 0.14695 30 1PY 0.01279 -0.07480 0.04089 -0.02424 0.13500 31 1PZ 0.01379 -0.02406 -0.14320 -0.05234 0.09170 32 11 C 1S -0.32038 0.32084 0.18302 -0.02210 0.24415 33 1PX -0.01610 -0.05101 0.04818 0.03020 -0.07710 34 1PY -0.03450 -0.07734 -0.13374 -0.00394 -0.20910 35 1PZ -0.00065 -0.01876 0.11003 0.01764 -0.00171 36 12 H 1S 0.15636 0.17896 0.08075 0.07256 -0.19916 37 13 H 1S 0.16430 0.12511 0.18386 0.08221 -0.14934 38 14 H 1S -0.12514 0.20308 0.08451 -0.02208 0.20599 39 15 H 1S -0.14148 0.14973 0.18575 0.00568 0.16099 40 16 S 1S 0.03811 -0.00648 -0.06406 0.48745 0.16756 41 1PX -0.00632 0.04269 0.00365 0.00107 0.01905 42 1PY 0.01907 0.02103 -0.01185 0.05257 0.01398 43 1PZ 0.02509 -0.05701 0.03614 0.06488 -0.00283 44 1D 0 0.00713 -0.00077 -0.00007 0.00741 0.00067 45 1D+1 -0.00042 0.00686 -0.00360 -0.00341 0.00205 46 1D-1 -0.00254 -0.00533 0.00236 -0.00355 0.00528 47 1D+2 0.00248 -0.00920 -0.00245 0.00853 0.00413 48 1D-2 0.00142 -0.00748 -0.00029 0.00916 -0.00010 49 17 O 1S -0.04118 0.03908 0.11940 -0.47324 -0.15982 50 1PX 0.05488 0.07430 -0.08160 0.18880 0.02456 51 1PY -0.03279 0.00477 0.06777 -0.14963 -0.07473 52 1PZ -0.00720 -0.02017 -0.02790 0.16599 0.05123 53 18 O 1S -0.04566 0.03217 0.06962 -0.47536 -0.15531 54 1PX 0.00067 0.01528 0.00879 -0.07103 -0.01700 55 1PY 0.00341 0.00440 -0.02956 0.23275 0.09757 56 1PZ 0.00584 -0.01617 0.01396 0.04281 0.00083 57 19 H 1S -0.14016 -0.07934 0.24201 0.00756 0.07675 11 12 13 14 15 O O O O O Eigenvalues -- -0.63216 -0.60621 -0.59874 -0.58368 -0.54521 1 1 C 1S 0.02753 0.01965 0.16971 0.05615 0.01088 2 1PX 0.14204 -0.16126 0.08771 -0.13178 -0.10871 3 1PY 0.22127 0.23172 0.12345 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0.86226 27 9 H 1S 0.83448 28 10 C 1S 1.12350 29 1PX 1.03023 30 1PY 1.12527 31 1PZ 1.05029 32 11 C 1S 1.12249 33 1PX 1.09173 34 1PY 1.03441 35 1PZ 1.10410 36 12 H 1S 0.83991 37 13 H 1S 0.84284 38 14 H 1S 0.84077 39 15 H 1S 0.83955 40 16 S 1S 1.88795 41 1PX 0.79618 42 1PY 0.79812 43 1PZ 0.86873 44 1D 0 0.06723 45 1D+1 0.03838 46 1D-1 0.09283 47 1D+2 0.11120 48 1D-2 0.17640 49 17 O 1S 1.88589 50 1PX 1.51681 51 1PY 1.55724 52 1PZ 1.64487 53 18 O 1S 1.87377 54 1PX 1.57406 55 1PY 1.47333 56 1PZ 1.68191 57 19 H 1S 0.85520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.024885 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.315425 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.920591 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.004979 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.941935 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.313937 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 0.836337 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862257 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834476 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.329297 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.352726 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839911 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 0.842835 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840773 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839545 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.837018 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.604801 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.603074 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 H 0.000000 16 S 0.000000 17 O 0.000000 18 O 0.000000 19 H 0.855197 Mulliken charges: 1 1 C -0.024885 2 C -0.315425 3 C 0.079409 4 C -0.004979 5 C 0.058065 6 C -0.313937 7 H 0.163663 8 H 0.137743 9 H 0.165524 10 C -0.329297 11 C -0.352726 12 H 0.160089 13 H 0.157165 14 H 0.159227 15 H 0.160455 16 S 1.162982 17 O -0.604801 18 O -0.603074 19 H 0.144803 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.112859 2 C -0.151762 3 C 0.224212 4 C -0.004979 5 C 0.058065 6 C -0.148413 10 C -0.012043 11 C -0.033044 16 S 1.162982 17 O -0.604801 18 O -0.603074 APT charges: 1 1 C -0.024885 2 C -0.315425 3 C 0.079409 4 C -0.004979 5 C 0.058065 6 C -0.313937 7 H 0.163663 8 H 0.137743 9 H 0.165524 10 C -0.329297 11 C -0.352726 12 H 0.160089 13 H 0.157165 14 H 0.159227 15 H 0.160455 16 S 1.162982 17 O -0.604801 18 O -0.603074 19 H 0.144803 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.112859 2 C -0.151762 3 C 0.224212 4 C -0.004979 5 C 0.058065 6 C -0.148413 10 C -0.012043 11 C -0.033044 16 S 1.162982 17 O -0.604801 18 O -0.603074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5155 Y= 0.9108 Z= 1.4339 Tot= 1.7752 N-N= 3.487828837106D+02 E-N=-6.258992466166D+02 KE=-3.454581324467D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172142 -0.922268 2 O -1.108335 -1.006989 3 O -1.078365 -0.962346 4 O -1.013864 -1.023714 5 O -0.990210 -1.005009 6 O -0.900068 -0.911366 7 O -0.845014 -0.861308 8 O -0.770461 -0.774790 9 O -0.744596 -0.631935 10 O -0.716980 -0.719484 11 O -0.632160 -0.629266 12 O -0.606207 -0.580949 13 O -0.598741 -0.608215 14 O -0.583680 -0.488721 15 O -0.545208 -0.397032 16 O -0.539010 -0.444185 17 O -0.525582 -0.514071 18 O -0.521367 -0.454275 19 O -0.509448 -0.530363 20 O -0.489766 -0.484947 21 O -0.473535 -0.390173 22 O -0.452847 -0.436280 23 O -0.442234 -0.381752 24 O -0.433651 -0.352382 25 O -0.426717 -0.387809 26 O -0.401639 -0.393885 27 O -0.371808 -0.361905 28 O -0.347970 -0.273497 29 O -0.310192 -0.343990 30 V -0.030050 -0.286112 31 V -0.014259 -0.170579 32 V 0.022007 -0.112488 33 V 0.029884 -0.270256 34 V 0.044201 -0.251578 35 V 0.086730 -0.223962 36 V 0.104939 -0.050387 37 V 0.136519 -0.221277 38 V 0.139089 -0.223812 39 V 0.152932 -0.240557 40 V 0.166532 -0.186386 41 V 0.178166 -0.211039 42 V 0.190925 -0.243269 43 V 0.197201 -0.215457 44 V 0.208354 -0.197954 45 V 0.212470 -0.246305 46 V 0.213517 -0.218609 47 V 0.216002 -0.229744 48 V 0.220191 -0.234175 49 V 0.224086 -0.241818 50 V 0.227525 -0.237894 51 V 0.228329 -0.240107 52 V 0.238437 -0.250638 53 V 0.284357 -0.064616 54 V 0.293903 -0.127035 55 V 0.298710 -0.104070 56 V 0.306656 -0.108202 57 V 0.335156 -0.047026 Total kinetic energy from orbitals=-3.454581324467D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.633 -17.671 122.210 22.259 -5.149 71.919 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 -0.000001470 -0.000073333 -0.000003397 2 6 -0.000067112 -0.000068229 0.000057463 3 6 0.008148152 -0.002505981 0.003224418 4 6 0.000024924 0.000078280 0.000041057 5 6 0.000039431 0.000063040 -0.000051049 6 6 0.002566282 0.000004472 0.003566759 7 1 0.000011823 0.000024507 0.000008948 8 1 0.000000562 -0.000001114 0.000000264 9 1 -0.000022511 0.000018764 0.000035492 10 6 0.000012781 0.000040116 -0.000002264 11 6 0.000017107 0.000004581 -0.000053004 12 1 -0.000001206 -0.000006584 0.000006520 13 1 0.000006461 -0.000003101 -0.000005252 14 1 0.000006349 -0.000009905 0.000009141 15 1 0.000003351 -0.000000601 0.000017127 16 16 -0.002575330 0.000019529 -0.003586111 17 8 -0.008144539 0.002457017 -0.003230268 18 8 -0.000004878 -0.000032521 0.000016263 19 1 -0.000020176 -0.000008937 -0.000052107 ------------------------------------------------------------------- Cartesian Forces: Max 0.008148152 RMS 0.001895157 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012664939 RMS 0.002239385 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03249 0.00187 0.00823 0.01057 0.01185 Eigenvalues --- 0.01685 0.01830 0.01934 0.01980 0.02080 Eigenvalues --- 0.02391 0.02885 0.03762 0.04169 0.04445 Eigenvalues --- 0.04569 0.06685 0.07816 0.08032 0.08537 Eigenvalues --- 0.08596 0.10175 0.10449 0.10679 0.10801 Eigenvalues --- 0.10921 0.13778 0.14626 0.14856 0.15739 Eigenvalues --- 0.17951 0.19419 0.26015 0.26372 0.26846 Eigenvalues --- 0.26904 0.27254 0.27933 0.27994 0.28053 Eigenvalues --- 0.29566 0.36887 0.37400 0.39194 0.45659 Eigenvalues --- 0.50310 0.57067 0.60966 0.72580 0.75638 Eigenvalues --- 0.77246 Eigenvectors required to have negative eigenvalues: R7 D32 D5 D9 D7 1 -0.76906 0.21313 -0.20840 0.19064 -0.18095 D34 D15 D12 R18 D16 1 0.17100 -0.17024 0.15746 0.15612 -0.13587 RFO step: Lambda0=3.511093861D-03 Lambda=-1.13144073D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04173172 RMS(Int)= 0.00134060 Iteration 2 RMS(Cart)= 0.00169665 RMS(Int)= 0.00049304 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00049304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69266 0.00059 0.00000 -0.03199 -0.03196 2.66071 R2 2.59636 -0.00001 0.00000 0.02670 0.02673 2.62309 R3 2.06047 0.00000 0.00000 0.00039 0.00039 2.06086 R4 2.60430 0.00080 0.00000 0.03137 0.03137 2.63567 R5 2.05037 -0.00003 0.00000 -0.00146 -0.00146 2.04891 R6 2.80712 0.00056 0.00000 0.00638 0.00638 2.81351 R7 3.74699 0.01266 0.00000 -0.18019 -0.18019 3.56680 R8 2.06223 0.00004 0.00000 0.00068 0.00068 2.06291 R9 2.81009 0.00079 0.00000 -0.00018 -0.00022 2.80987 R10 2.53333 0.00003 0.00000 -0.00149 -0.00149 2.53184 R11 2.79304 0.00042 0.00000 0.00244 0.00241 2.79545 R12 2.53584 -0.00001 0.00000 -0.00113 -0.00113 2.53472 R13 2.06082 0.00005 0.00000 -0.00058 -0.00058 2.06024 R14 2.04299 -0.00001 0.00000 0.00102 0.00102 2.04401 R15 2.04185 0.00001 0.00000 0.00023 0.00023 2.04208 R16 2.04072 -0.00001 0.00000 -0.00074 -0.00074 2.03998 R17 2.04113 0.00001 0.00000 -0.00024 -0.00024 2.04089 R18 2.74627 -0.00043 0.00000 0.03728 0.03728 2.78355 R19 2.68647 -0.00003 0.00000 0.00945 0.00945 2.69592 A1 2.09400 0.00020 0.00000 -0.00512 -0.00616 2.08785 A2 2.07130 -0.00009 0.00000 0.01338 0.01389 2.08518 A3 2.11089 -0.00001 0.00000 -0.00904 -0.00855 2.10234 A4 2.06659 0.00113 0.00000 -0.00981 -0.01088 2.05571 A5 2.08676 -0.00024 0.00000 0.01713 0.01761 2.10437 A6 2.11830 -0.00071 0.00000 -0.00867 -0.00814 2.11015 A7 2.10154 -0.00170 0.00000 -0.02052 -0.02254 2.07900 A8 1.65773 0.00309 0.00000 0.02268 0.02324 1.68097 A9 2.11629 0.00051 0.00000 -0.00409 -0.00460 2.11170 A10 1.59630 0.00262 0.00000 0.04857 0.04901 1.64531 A11 2.04052 0.00083 0.00000 0.00683 0.00603 2.04656 A12 1.66490 -0.00430 0.00000 0.00373 0.00349 1.66839 A13 2.01679 0.00069 0.00000 -0.00796 -0.00896 2.00783 A14 2.10463 -0.00028 0.00000 0.00210 0.00260 2.10723 A15 2.16164 -0.00042 0.00000 0.00591 0.00641 2.16805 A16 2.01791 0.00041 0.00000 -0.00805 -0.00909 2.00883 A17 2.15143 -0.00025 0.00000 0.00163 0.00214 2.15357 A18 2.11364 -0.00017 0.00000 0.00651 0.00703 2.12067 A19 2.10529 -0.00057 0.00000 -0.01919 -0.02157 2.08372 A20 2.10994 0.00036 0.00000 -0.00745 -0.00844 2.10150 A21 2.02901 0.00032 0.00000 0.00080 -0.00034 2.02867 A22 2.15580 -0.00001 0.00000 -0.00219 -0.00219 2.15361 A23 2.15427 0.00001 0.00000 0.00169 0.00169 2.15596 A24 1.97311 0.00000 0.00000 0.00050 0.00050 1.97361 A25 2.15832 0.00000 0.00000 0.00057 0.00057 2.15889 A26 2.15276 0.00000 0.00000 -0.00103 -0.00103 2.15173 A27 1.97208 0.00000 0.00000 0.00046 0.00046 1.97253 A28 2.31382 0.00005 0.00000 -0.03510 -0.03510 2.27872 A29 2.09449 0.01197 0.00000 0.01046 0.01046 2.10495 D1 -0.01884 -0.00061 0.00000 -0.00918 -0.00910 -0.02794 D2 -3.00009 -0.00172 0.00000 0.00102 0.00120 -2.99889 D3 2.99716 0.00029 0.00000 -0.01682 -0.01686 2.98030 D4 0.01591 -0.00082 0.00000 -0.00663 -0.00656 0.00935 D5 -0.41881 0.00090 0.00000 -0.09091 -0.09058 -0.50939 D6 3.03004 0.00040 0.00000 0.00828 0.00803 3.03807 D7 2.85127 -0.00001 0.00000 -0.08473 -0.08439 2.76689 D8 0.01694 -0.00051 0.00000 0.01446 0.01422 0.03116 D9 0.46454 0.00011 0.00000 0.09445 0.09410 0.55864 D10 -1.18718 -0.00456 0.00000 0.02700 0.02714 -1.16004 D11 -2.92194 -0.00151 0.00000 0.00908 0.00930 -2.91264 D12 -2.84043 0.00129 0.00000 0.08653 0.08624 -2.75419 D13 1.79104 -0.00338 0.00000 0.01908 0.01927 1.81032 D14 0.05629 -0.00032 0.00000 0.00116 0.00144 0.05772 D15 -0.45928 -0.00015 0.00000 -0.07800 -0.07755 -0.53683 D16 2.66641 -0.00097 0.00000 -0.07448 -0.07414 2.59227 D17 1.22745 0.00484 0.00000 -0.02471 -0.02491 1.20254 D18 -1.93004 0.00402 0.00000 -0.02118 -0.02150 -1.95155 D19 2.91689 0.00142 0.00000 0.00505 0.00538 2.92227 D20 -0.24061 0.00060 0.00000 0.00858 0.00879 -0.23182 D21 1.09903 -0.00017 0.00000 0.03329 0.03339 1.13242 D22 -1.00751 0.00098 0.00000 0.04645 0.04646 -0.96105 D23 -3.05317 0.00016 0.00000 0.03350 0.03339 -3.01977 D24 0.03300 0.00086 0.00000 -0.01717 -0.01718 0.01582 D25 -3.13005 0.00005 0.00000 -0.01195 -0.01207 3.14106 D26 -3.09211 0.00171 0.00000 -0.02078 -0.02067 -3.11278 D27 0.02802 0.00090 0.00000 -0.01556 -0.01557 0.01246 D28 -3.11873 0.00044 0.00000 -0.00254 -0.00248 -3.12122 D29 0.02478 0.00044 0.00000 -0.00312 -0.00306 0.02172 D30 0.00558 -0.00044 0.00000 0.00116 0.00110 0.00669 D31 -3.13409 -0.00044 0.00000 0.00058 0.00053 -3.13356 D32 0.39416 -0.00100 0.00000 0.10052 0.10020 0.49436 D33 -3.04103 -0.00051 0.00000 0.00454 0.00442 -3.03661 D34 -2.72648 -0.00021 0.00000 0.09548 0.09526 -2.63122 D35 0.12152 0.00029 0.00000 -0.00050 -0.00052 0.12100 D36 0.00750 0.00041 0.00000 0.00004 0.00009 0.00759 D37 3.13968 0.00044 0.00000 -0.00073 -0.00068 3.13900 D38 3.12649 -0.00044 0.00000 0.00537 0.00532 3.13181 D39 -0.02452 -0.00041 0.00000 0.00460 0.00455 -0.01997 D40 1.90023 0.00001 0.00000 -0.07527 -0.07527 1.82496 Item Value Threshold Converged? Maximum Force 0.012665 0.000450 NO RMS Force 0.002239 0.000300 NO Maximum Displacement 0.130105 0.001800 NO RMS Displacement 0.042127 0.001200 NO Predicted change in Energy= 1.348375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130157 -1.307509 1.575638 2 6 0 0.512745 -2.036209 0.556768 3 6 0 0.955293 -1.334401 -0.564349 4 6 0 1.408228 0.074858 -0.404680 5 6 0 0.732803 0.833816 0.681003 6 6 0 -0.271328 0.067752 1.451172 7 1 0 0.516142 -3.120330 0.572211 8 1 0 -0.620251 -1.842023 2.390149 9 1 0 -0.849942 0.631564 2.183239 10 6 0 2.367627 0.579142 -1.192267 11 6 0 1.011602 2.113399 0.970938 12 1 0 2.741827 1.589968 -1.101917 13 1 0 2.846149 0.019387 -1.983113 14 1 0 1.742967 2.702460 0.438534 15 1 0 0.518284 2.663744 1.758427 16 16 0 -1.626049 0.036415 -0.420500 17 8 0 -0.756917 -0.860332 -1.201629 18 8 0 -1.952666 1.411678 -0.613408 19 1 0 1.264374 -1.859328 -1.470224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407985 0.000000 3 C 2.399681 1.394735 0.000000 4 C 2.863429 2.486539 1.488843 0.000000 5 C 2.475953 2.881129 2.510292 1.486918 0.000000 6 C 1.388079 2.416895 2.744623 2.503027 1.479288 7 H 2.170458 1.084236 2.161982 3.458231 3.961572 8 H 1.090562 2.163949 3.386602 3.949713 3.451383 9 H 2.155754 3.408715 3.830552 3.479451 2.191506 10 C 4.178477 3.652365 2.459799 1.339791 2.499329 11 C 3.656759 4.199957 3.774599 2.491041 1.341314 12 H 4.879853 4.568283 3.468806 2.135459 2.790475 13 H 4.825325 4.015127 2.724146 2.135918 3.496718 14 H 4.569623 4.897184 4.233491 2.779812 2.138003 15 H 4.027994 4.851142 4.644505 3.489035 2.134361 16 S 2.833441 3.134527 2.926286 3.034562 2.722745 17 O 2.882014 2.467121 1.887467 2.489490 2.938317 18 O 3.937949 4.397214 3.999948 3.623019 3.036638 19 H 3.395069 2.169085 1.091645 2.212951 3.487602 6 7 8 9 10 6 C 0.000000 7 H 3.399493 0.000000 8 H 2.156540 2.496069 0.000000 9 H 1.090230 4.305614 2.492830 0.000000 10 C 3.770062 4.497496 5.255773 4.663640 0.000000 11 C 2.461951 5.272227 4.508044 2.670366 2.978624 12 H 4.232554 5.472046 5.939415 4.961008 1.081646 13 H 4.638460 4.670807 5.882703 5.603065 1.080623 14 H 3.467637 5.952131 5.481417 3.749105 2.749216 15 H 2.730763 5.904458 4.690124 2.486416 4.058599 16 S 2.310716 3.942017 3.527025 2.781367 4.103611 17 O 2.852103 3.142416 3.726025 3.700235 3.440196 18 O 2.982538 5.295263 4.624203 3.105771 4.437694 19 H 3.821854 2.514263 4.295881 4.901292 2.690829 11 12 13 14 15 11 C 0.000000 12 H 2.750343 0.000000 13 H 4.059171 1.803916 0.000000 14 H 1.079511 2.146707 3.778924 0.000000 15 H 1.079991 3.778718 5.139134 1.800963 0.000000 16 S 3.634166 4.685744 4.737362 4.381325 4.030974 17 O 4.085435 4.272602 3.790344 4.651134 4.775687 18 O 3.433577 4.723209 5.181042 4.053444 3.646762 19 H 4.669659 3.770432 2.508911 4.968130 5.607050 16 17 18 19 16 S 0.000000 17 O 1.472993 0.000000 18 O 1.426619 2.633980 0.000000 19 H 3.612520 2.270628 4.667222 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225170 1.277319 1.587211 2 6 0 -0.379797 2.055265 0.581608 3 6 0 -0.875198 1.394116 -0.542112 4 6 0 -1.413990 0.014326 -0.391989 5 6 0 -0.777872 -0.796540 0.679819 6 6 0 0.278932 -0.102712 1.447974 7 1 0 -0.315232 3.137263 0.607688 8 1 0 0.754866 1.771713 2.402270 9 1 0 0.827540 -0.709116 2.169018 10 6 0 -2.409927 -0.420861 -1.175419 11 6 0 -1.133620 -2.059141 0.959829 12 1 0 -2.845824 -1.407219 -1.091450 13 1 0 -2.859411 0.175850 -1.956218 14 1 0 -1.905045 -2.595822 0.428585 15 1 0 -0.668811 -2.647351 1.737223 16 16 0 1.616493 -0.136687 -0.435954 17 8 0 0.798346 0.820640 -1.200068 18 8 0 1.854732 -1.527596 -0.645371 19 1 0 -1.158768 1.946676 -1.439862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2974821 1.1074383 0.9398476 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 349.9254325772 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:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 -0.006787 -0.004552 0.031392 Ang= -3.72 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) = 0.944415857180E-02 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0003 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 0.000697380 -0.003925878 -0.000903548 2 6 -0.002251044 -0.001056511 0.003500591 3 6 -0.001472049 0.002262531 -0.003102631 4 6 0.000653925 0.000463153 -0.000262758 5 6 0.000682101 0.000427539 0.000118069 6 6 -0.001867096 0.002932273 -0.001541049 7 1 0.000249508 -0.000044579 0.000206178 8 1 0.000273856 0.000007259 0.000118838 9 1 0.000092898 0.000078987 0.000330057 10 6 -0.000097584 -0.000015908 0.000116178 11 6 0.000014611 -0.000118985 -0.000076761 12 1 -0.000025599 0.000012203 -0.000018949 13 1 0.000002358 -0.000001764 0.000008276 14 1 -0.000041388 0.000019255 -0.000039601 15 1 0.000008312 -0.000009876 0.000006318 16 16 -0.001032972 0.001327862 0.003349551 17 8 0.003873894 -0.002708621 -0.001660909 18 8 -0.000095386 0.000565541 -0.000031521 19 1 0.000334277 -0.000214482 -0.000116328 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925878 RMS 0.001375978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004774532 RMS 0.000983393 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05519 0.00197 0.00897 0.01075 0.01256 Eigenvalues --- 0.01691 0.01829 0.01934 0.01980 0.02079 Eigenvalues --- 0.02389 0.02882 0.03774 0.04280 0.04445 Eigenvalues --- 0.04609 0.06681 0.07816 0.08057 0.08536 Eigenvalues --- 0.08596 0.10159 0.10427 0.10679 0.10798 Eigenvalues --- 0.10904 0.13757 0.14623 0.14855 0.15727 Eigenvalues --- 0.17948 0.19394 0.26013 0.26371 0.26846 Eigenvalues --- 0.26903 0.27250 0.27933 0.27988 0.28051 Eigenvalues --- 0.29424 0.36862 0.37376 0.39191 0.45653 Eigenvalues --- 0.50310 0.57026 0.60916 0.72576 0.75638 Eigenvalues --- 0.77246 Eigenvectors required to have negative eigenvalues: R7 D32 D5 R18 D7 1 0.76035 -0.20902 0.20128 -0.18545 0.17985 D9 D34 D15 D12 R1 1 -0.17634 -0.16672 0.15319 -0.15221 0.14549 RFO step: Lambda0=4.764116594D-04 Lambda=-2.47992875D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01239213 RMS(Int)= 0.00013685 Iteration 2 RMS(Cart)= 0.00018644 RMS(Int)= 0.00003769 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66071 -0.00162 0.00000 0.00499 0.00500 2.66570 R2 2.62309 0.00335 0.00000 -0.00262 -0.00261 2.62048 R3 2.06086 -0.00004 0.00000 -0.00030 -0.00030 2.06057 R4 2.63567 0.00316 0.00000 -0.00464 -0.00465 2.63102 R5 2.04891 0.00005 0.00000 0.00041 0.00041 2.04932 R6 2.81351 0.00049 0.00000 -0.00232 -0.00233 2.81117 R7 3.56680 -0.00325 0.00000 0.06898 0.06898 3.63578 R8 2.06291 0.00029 0.00000 0.00025 0.00025 2.06316 R9 2.80987 -0.00007 0.00000 0.00016 0.00016 2.81003 R10 2.53184 -0.00015 0.00000 0.00038 0.00038 2.53222 R11 2.79545 0.00063 0.00000 0.00015 0.00016 2.79561 R12 2.53472 -0.00013 0.00000 0.00014 0.00014 2.53486 R13 2.06024 0.00021 0.00000 0.00042 0.00042 2.06066 R14 2.04401 0.00000 0.00000 -0.00021 -0.00021 2.04380 R15 2.04208 0.00000 0.00000 -0.00002 -0.00002 2.04207 R16 2.03998 0.00000 0.00000 0.00021 0.00021 2.04019 R17 2.04089 0.00000 0.00000 0.00010 0.00010 2.04098 R18 2.78355 0.00358 0.00000 -0.00420 -0.00420 2.77936 R19 2.69592 0.00057 0.00000 -0.00087 -0.00087 2.69505 A1 2.08785 -0.00003 0.00000 0.00190 0.00181 2.08966 A2 2.08518 -0.00001 0.00000 -0.00207 -0.00204 2.08314 A3 2.10234 0.00004 0.00000 0.00097 0.00100 2.10334 A4 2.05571 -0.00058 0.00000 0.00357 0.00346 2.05917 A5 2.10437 0.00013 0.00000 -0.00327 -0.00324 2.10113 A6 2.11015 0.00043 0.00000 0.00144 0.00147 2.11162 A7 2.07900 0.00058 0.00000 0.00848 0.00829 2.08729 A8 1.68097 -0.00130 0.00000 -0.00790 -0.00783 1.67313 A9 2.11170 -0.00007 0.00000 -0.00026 -0.00030 2.11139 A10 1.64531 -0.00039 0.00000 -0.01489 -0.01484 1.63047 A11 2.04656 -0.00042 0.00000 -0.00112 -0.00117 2.04538 A12 1.66839 0.00140 0.00000 0.00062 0.00059 1.66898 A13 2.00783 -0.00013 0.00000 0.00260 0.00250 2.01033 A14 2.10723 0.00013 0.00000 -0.00056 -0.00051 2.10672 A15 2.16805 0.00000 0.00000 -0.00205 -0.00200 2.16606 A16 2.00883 0.00000 0.00000 0.00323 0.00315 2.01198 A17 2.15357 -0.00008 0.00000 -0.00097 -0.00093 2.15264 A18 2.12067 0.00008 0.00000 -0.00227 -0.00223 2.11844 A19 2.08372 0.00006 0.00000 0.00496 0.00483 2.08855 A20 2.10150 -0.00013 0.00000 0.00106 0.00105 2.10255 A21 2.02867 -0.00006 0.00000 0.00041 0.00039 2.02906 A22 2.15361 0.00000 0.00000 0.00048 0.00048 2.15409 A23 2.15596 0.00000 0.00000 -0.00043 -0.00043 2.15553 A24 1.97361 0.00000 0.00000 -0.00006 -0.00006 1.97356 A25 2.15889 0.00000 0.00000 -0.00010 -0.00010 2.15879 A26 2.15173 -0.00001 0.00000 0.00025 0.00025 2.15197 A27 1.97253 0.00000 0.00000 -0.00015 -0.00015 1.97239 A28 2.27872 0.00004 0.00000 0.00313 0.00313 2.28185 A29 2.10495 -0.00477 0.00000 -0.01107 -0.01107 2.09389 D1 -0.02794 0.00018 0.00000 0.00575 0.00573 -0.02221 D2 -2.99889 0.00026 0.00000 -0.00580 -0.00580 -3.00469 D3 2.98030 0.00017 0.00000 0.01255 0.01254 2.99284 D4 0.00935 0.00025 0.00000 0.00100 0.00100 0.01035 D5 -0.50939 -0.00026 0.00000 0.02111 0.02112 -0.48827 D6 3.03807 0.00012 0.00000 0.00302 0.00302 3.04109 D7 2.76689 -0.00024 0.00000 0.01447 0.01447 2.78136 D8 0.03116 0.00014 0.00000 -0.00362 -0.00363 0.02754 D9 0.55864 0.00000 0.00000 -0.03016 -0.03021 0.52843 D10 -1.16004 0.00110 0.00000 -0.00995 -0.00994 -1.16998 D11 -2.91264 0.00027 0.00000 -0.00564 -0.00565 -2.91828 D12 -2.75419 -0.00011 0.00000 -0.01905 -0.01909 -2.77328 D13 1.81032 0.00098 0.00000 0.00116 0.00118 1.81150 D14 0.05772 0.00015 0.00000 0.00547 0.00548 0.06320 D15 -0.53683 0.00002 0.00000 0.02811 0.02816 -0.50868 D16 2.59227 0.00025 0.00000 0.02769 0.02773 2.62000 D17 1.20254 -0.00161 0.00000 0.01181 0.01179 1.21433 D18 -1.95155 -0.00138 0.00000 0.01139 0.01136 -1.94018 D19 2.92227 -0.00029 0.00000 0.00442 0.00443 2.92670 D20 -0.23182 -0.00006 0.00000 0.00400 0.00400 -0.22782 D21 1.13242 -0.00031 0.00000 -0.01663 -0.01661 1.11581 D22 -0.96105 -0.00064 0.00000 -0.02152 -0.02153 -0.98258 D23 -3.01977 -0.00034 0.00000 -0.01823 -0.01824 -3.03801 D24 0.01582 -0.00038 0.00000 -0.00295 -0.00294 0.01288 D25 3.14106 -0.00006 0.00000 -0.00339 -0.00339 3.13767 D26 -3.11278 -0.00063 0.00000 -0.00252 -0.00251 -3.11529 D27 0.01246 -0.00030 0.00000 -0.00297 -0.00296 0.00949 D28 -3.12122 -0.00016 0.00000 -0.00059 -0.00059 -3.12180 D29 0.02172 -0.00013 0.00000 0.00036 0.00036 0.02208 D30 0.00669 0.00010 0.00000 -0.00102 -0.00102 0.00567 D31 -3.13356 0.00012 0.00000 -0.00007 -0.00007 -3.13363 D32 0.49436 0.00043 0.00000 -0.02126 -0.02127 0.47309 D33 -3.03661 0.00005 0.00000 -0.00382 -0.00382 -3.04043 D34 -2.63122 0.00011 0.00000 -0.02083 -0.02084 -2.65206 D35 0.12100 -0.00027 0.00000 -0.00339 -0.00339 0.11761 D36 0.00759 -0.00012 0.00000 0.00016 0.00016 0.00776 D37 3.13900 -0.00016 0.00000 -0.00005 -0.00004 3.13895 D38 3.13181 0.00022 0.00000 -0.00026 -0.00027 3.13154 D39 -0.01997 0.00018 0.00000 -0.00047 -0.00047 -0.02044 D40 1.82496 -0.00012 0.00000 0.02273 0.02273 1.84769 Item Value Threshold Converged? Maximum Force 0.004775 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.045669 0.001800 NO RMS Displacement 0.012396 0.001200 NO Predicted change in Energy= 1.158040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136639 -1.308419 1.575020 2 6 0 0.506964 -2.039488 0.554634 3 6 0 0.973431 -1.340185 -0.555239 4 6 0 1.414682 0.072132 -0.401485 5 6 0 0.737985 0.831975 0.682905 6 6 0 -0.261959 0.067853 1.460576 7 1 0 0.500392 -3.123823 0.569045 8 1 0 -0.633122 -1.844125 2.384653 9 1 0 -0.837600 0.633509 2.193895 10 6 0 2.368157 0.581193 -1.193519 11 6 0 1.012740 2.113808 0.967050 12 1 0 2.734448 1.595261 -1.108601 13 1 0 2.848606 0.022079 -1.983639 14 1 0 1.740823 2.703365 0.430489 15 1 0 0.519172 2.665817 1.753286 16 16 0 -1.630851 0.035609 -0.424952 17 8 0 -0.763015 -0.846118 -1.220306 18 8 0 -1.972025 1.409377 -0.599011 19 1 0 1.288541 -1.865771 -1.458809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410629 0.000000 3 C 2.402347 1.392277 0.000000 4 C 2.866896 2.489388 1.487610 0.000000 5 C 2.478331 2.883595 2.511317 1.487004 0.000000 6 C 1.386697 2.419269 2.751776 2.505676 1.479372 7 H 2.171057 1.084451 2.160821 3.462945 3.964562 8 H 1.090405 2.164933 3.387910 3.953241 3.455054 9 H 2.155328 3.411736 3.838364 3.481942 2.192020 10 C 4.184429 3.658968 2.458527 1.339991 2.498263 11 C 3.660920 4.204255 3.774781 2.490559 1.341389 12 H 4.886340 4.575963 3.467597 2.135818 2.788900 13 H 4.831767 4.021962 2.722567 2.135850 3.495870 14 H 4.574847 4.902292 4.232120 2.778836 2.138106 15 H 4.031925 4.855596 4.645825 3.488865 2.134613 16 S 2.835308 3.136219 2.948231 3.045843 2.733666 17 O 2.901710 2.487447 1.923970 2.501204 2.948085 18 O 3.934650 4.401245 4.029605 3.646509 3.053007 19 H 3.397926 2.166794 1.091776 2.211180 3.488249 6 7 8 9 10 6 C 0.000000 7 H 3.400412 0.000000 8 H 2.155770 2.493775 0.000000 9 H 1.090453 4.306728 2.493366 0.000000 10 C 3.771637 4.508029 5.262429 4.664139 0.000000 11 C 2.460560 5.277659 4.514830 2.668369 2.975588 12 H 4.232269 5.484091 5.947498 4.958929 1.081534 13 H 4.641156 4.682628 5.889578 5.604798 1.080615 14 H 3.466718 5.959361 5.489448 3.747288 2.744916 15 H 2.728601 5.909545 4.697445 2.482991 4.055622 16 S 2.330262 3.938558 3.524591 2.800909 4.108579 17 O 2.876374 3.160050 3.742809 3.721778 3.441246 18 O 2.994313 5.294063 4.613045 3.112750 4.458308 19 H 3.829591 2.513179 4.297146 4.910105 2.687672 11 12 13 14 15 11 C 0.000000 12 H 2.746179 0.000000 13 H 4.056144 1.803781 0.000000 14 H 1.079621 2.141024 3.774187 0.000000 15 H 1.080042 3.774115 5.136169 1.801010 0.000000 16 S 3.639389 4.685694 4.742913 4.383707 4.035507 17 O 4.086440 4.266739 3.792130 4.646844 4.777023 18 O 3.443485 4.737628 5.203871 4.064420 3.649384 19 H 4.668823 3.767232 2.504641 4.964978 5.607565 16 17 18 19 16 S 0.000000 17 O 1.470771 0.000000 18 O 1.426161 2.633433 0.000000 19 H 3.634138 2.303359 4.700759 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216318 1.279207 1.587807 2 6 0 -0.395115 2.054459 0.580330 3 6 0 -0.906423 1.393005 -0.532988 4 6 0 -1.421010 0.004531 -0.390437 5 6 0 -0.777581 -0.801905 0.680470 6 6 0 0.267392 -0.100455 1.457993 7 1 0 -0.330765 3.136694 0.606009 8 1 0 0.746647 1.778969 2.398961 9 1 0 0.817609 -0.703811 2.180702 10 6 0 -2.406122 -0.444545 -1.180032 11 6 0 -1.117994 -2.070345 0.953422 12 1 0 -2.825188 -1.438591 -1.102758 13 1 0 -2.862057 0.147839 -1.960374 14 1 0 -1.880407 -2.614543 0.416620 15 1 0 -0.648610 -2.656291 1.729848 16 16 0 1.621893 -0.120492 -0.438068 17 8 0 0.796252 0.814662 -1.217152 18 8 0 1.888196 -1.508471 -0.629205 19 1 0 -1.199892 1.944362 -1.428452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956432 1.0997055 0.9354466 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 349.4706869832 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:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000392 0.000834 -0.004817 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953144006621E-02 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0003 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 -0.000096897 0.000462320 0.000195781 2 6 0.000290529 0.000159541 -0.000576788 3 6 0.000635044 -0.000372753 0.000570219 4 6 -0.000234158 -0.000116897 0.000044778 5 6 -0.000115170 -0.000041515 -0.000081189 6 6 0.000351587 -0.000390371 0.000325403 7 1 -0.000074455 0.000000604 -0.000053082 8 1 -0.000060305 -0.000022502 -0.000030535 9 1 -0.000034858 0.000001600 -0.000051360 10 6 0.000007682 0.000005788 -0.000039606 11 6 -0.000013907 0.000023971 -0.000006842 12 1 0.000006565 -0.000000029 0.000005607 13 1 -0.000000235 0.000000290 -0.000005528 14 1 0.000004956 -0.000001991 0.000006822 15 1 -0.000003171 0.000002769 -0.000002360 16 16 0.000163201 -0.000045637 -0.000480156 17 8 -0.000631122 0.000329844 0.000212423 18 8 -0.000058090 -0.000055285 -0.000045376 19 1 -0.000137197 0.000060253 0.000011789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635044 RMS 0.000225867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993485 RMS 0.000174712 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06756 0.00193 0.00976 0.01083 0.01299 Eigenvalues --- 0.01689 0.01828 0.01933 0.01981 0.02112 Eigenvalues --- 0.02414 0.02893 0.03799 0.04275 0.04444 Eigenvalues --- 0.04610 0.06701 0.07829 0.08078 0.08536 Eigenvalues --- 0.08596 0.10172 0.10435 0.10680 0.10800 Eigenvalues --- 0.10910 0.13768 0.14646 0.14856 0.15736 Eigenvalues --- 0.17950 0.19460 0.26016 0.26378 0.26846 Eigenvalues --- 0.26904 0.27257 0.27933 0.27995 0.28056 Eigenvalues --- 0.29718 0.36876 0.37386 0.39195 0.45656 Eigenvalues --- 0.50311 0.57045 0.60929 0.72560 0.75637 Eigenvalues --- 0.77244 Eigenvectors required to have negative eigenvalues: R7 D32 D5 R18 D9 1 0.75730 -0.20362 0.19595 -0.19128 -0.18044 D7 D34 D15 D12 R1 1 0.17450 -0.16338 0.15774 -0.15163 0.14931 RFO step: Lambda0=1.476677783D-05 Lambda=-7.23812957D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00259985 RMS(Int)= 0.00000639 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66570 0.00024 0.00000 -0.00116 -0.00116 2.66454 R2 2.62048 -0.00040 0.00000 0.00100 0.00100 2.62148 R3 2.06057 0.00002 0.00000 0.00003 0.00003 2.06060 R4 2.63102 -0.00045 0.00000 0.00112 0.00112 2.63214 R5 2.04932 0.00000 0.00000 -0.00003 -0.00003 2.04928 R6 2.81117 -0.00016 0.00000 0.00017 0.00017 2.81135 R7 3.63578 0.00064 0.00000 -0.01164 -0.01164 3.62414 R8 2.06316 -0.00008 0.00000 -0.00010 -0.00010 2.06306 R9 2.81003 0.00002 0.00000 -0.00004 -0.00004 2.80999 R10 2.53222 0.00004 0.00000 -0.00002 -0.00002 2.53219 R11 2.79561 -0.00004 0.00000 0.00008 0.00008 2.79569 R12 2.53486 0.00002 0.00000 -0.00002 -0.00002 2.53484 R13 2.06066 -0.00002 0.00000 -0.00003 -0.00003 2.06063 R14 2.04380 0.00000 0.00000 0.00005 0.00005 2.04386 R15 2.04207 0.00000 0.00000 0.00002 0.00002 2.04208 R16 2.04019 0.00000 0.00000 -0.00004 -0.00004 2.04015 R17 2.04098 0.00000 0.00000 -0.00002 -0.00002 2.04097 R18 2.77936 -0.00041 0.00000 0.00138 0.00138 2.78074 R19 2.69505 -0.00003 0.00000 0.00027 0.00027 2.69532 A1 2.08966 -0.00006 0.00000 -0.00036 -0.00036 2.08930 A2 2.08314 0.00002 0.00000 0.00042 0.00042 2.08356 A3 2.10334 0.00004 0.00000 -0.00021 -0.00021 2.10313 A4 2.05917 0.00014 0.00000 -0.00046 -0.00046 2.05871 A5 2.10113 -0.00004 0.00000 0.00064 0.00064 2.10177 A6 2.11162 -0.00009 0.00000 -0.00044 -0.00044 2.11118 A7 2.08729 -0.00004 0.00000 -0.00079 -0.00079 2.08651 A8 1.67313 0.00028 0.00000 0.00009 0.00009 1.67322 A9 2.11139 -0.00005 0.00000 -0.00008 -0.00008 2.11131 A10 1.63047 -0.00005 0.00000 0.00202 0.00202 1.63249 A11 2.04538 0.00010 0.00000 0.00038 0.00038 2.04576 A12 1.66898 -0.00027 0.00000 -0.00044 -0.00044 1.66854 A13 2.01033 0.00002 0.00000 -0.00029 -0.00029 2.01004 A14 2.10672 -0.00002 0.00000 0.00004 0.00004 2.10676 A15 2.16606 0.00001 0.00000 0.00026 0.00026 2.16631 A16 2.01198 0.00001 0.00000 -0.00053 -0.00053 2.01144 A17 2.15264 0.00000 0.00000 0.00012 0.00012 2.15276 A18 2.11844 -0.00001 0.00000 0.00042 0.00042 2.11886 A19 2.08855 0.00001 0.00000 -0.00062 -0.00062 2.08793 A20 2.10255 0.00002 0.00000 -0.00041 -0.00041 2.10214 A21 2.02906 0.00000 0.00000 -0.00007 -0.00007 2.02899 A22 2.15409 0.00000 0.00000 -0.00009 -0.00009 2.15400 A23 2.15553 0.00000 0.00000 0.00008 0.00008 2.15561 A24 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A25 2.15879 0.00000 0.00000 0.00004 0.00004 2.15883 A26 2.15197 0.00000 0.00000 -0.00003 -0.00003 2.15194 A27 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A28 2.28185 0.00000 0.00000 -0.00073 -0.00073 2.28112 A29 2.09389 0.00099 0.00000 0.00188 0.00188 2.09577 D1 -0.02221 0.00001 0.00000 -0.00016 -0.00016 -0.02236 D2 -3.00469 -0.00001 0.00000 0.00169 0.00169 -3.00301 D3 2.99284 -0.00001 0.00000 -0.00149 -0.00150 2.99134 D4 0.01035 -0.00003 0.00000 0.00035 0.00035 0.01070 D5 -0.48827 0.00008 0.00000 -0.00341 -0.00341 -0.49168 D6 3.04109 -0.00004 0.00000 -0.00017 -0.00017 3.04092 D7 2.78136 0.00011 0.00000 -0.00210 -0.00210 2.77926 D8 0.02754 -0.00002 0.00000 0.00114 0.00114 0.02868 D9 0.52843 -0.00007 0.00000 0.00338 0.00338 0.53181 D10 -1.16998 -0.00017 0.00000 0.00111 0.00111 -1.16887 D11 -2.91828 -0.00002 0.00000 0.00160 0.00160 -2.91669 D12 -2.77328 -0.00004 0.00000 0.00163 0.00163 -2.77165 D13 1.81150 -0.00015 0.00000 -0.00064 -0.00064 1.81086 D14 0.06320 0.00001 0.00000 -0.00015 -0.00015 0.06305 D15 -0.50868 0.00004 0.00000 -0.00304 -0.00304 -0.51172 D16 2.62000 0.00000 0.00000 -0.00232 -0.00232 2.61768 D17 1.21433 0.00033 0.00000 -0.00187 -0.00187 1.21246 D18 -1.94018 0.00029 0.00000 -0.00115 -0.00115 -1.94133 D19 2.92670 0.00002 0.00000 -0.00126 -0.00126 2.92544 D20 -0.22782 -0.00002 0.00000 -0.00053 -0.00053 -0.22835 D21 1.11581 0.00019 0.00000 0.00585 0.00585 1.12166 D22 -0.98258 0.00020 0.00000 0.00632 0.00632 -0.97626 D23 -3.03801 0.00014 0.00000 0.00570 0.00570 -3.03231 D24 0.01288 0.00008 0.00000 -0.00032 -0.00032 0.01256 D25 3.13767 0.00002 0.00000 0.00028 0.00028 3.13794 D26 -3.11529 0.00012 0.00000 -0.00107 -0.00107 -3.11636 D27 0.00949 0.00006 0.00000 -0.00048 -0.00048 0.00902 D28 -3.12180 0.00003 0.00000 -0.00039 -0.00039 -3.12219 D29 0.02208 0.00002 0.00000 -0.00056 -0.00056 0.02152 D30 0.00567 -0.00001 0.00000 0.00040 0.00040 0.00607 D31 -3.13363 -0.00002 0.00000 0.00023 0.00023 -3.13340 D32 0.47309 -0.00012 0.00000 0.00351 0.00351 0.47659 D33 -3.04043 0.00000 0.00000 0.00033 0.00033 -3.04011 D34 -2.65206 -0.00007 0.00000 0.00292 0.00292 -2.64913 D35 0.11761 0.00005 0.00000 -0.00025 -0.00025 0.11735 D36 0.00776 0.00002 0.00000 -0.00019 -0.00019 0.00756 D37 3.13895 0.00003 0.00000 -0.00012 -0.00012 3.13883 D38 3.13154 -0.00004 0.00000 0.00043 0.00043 3.13197 D39 -0.02044 -0.00003 0.00000 0.00050 0.00050 -0.01994 D40 1.84769 0.00017 0.00000 -0.00264 -0.00264 1.84505 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.011675 0.001800 NO RMS Displacement 0.002600 0.001200 NO Predicted change in Energy= 3.765955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135652 -1.309028 1.575486 2 6 0 0.507717 -2.039542 0.555402 3 6 0 0.971368 -1.339584 -0.555983 4 6 0 1.413690 0.072429 -0.401638 5 6 0 0.737277 0.831991 0.683096 6 6 0 -0.263391 0.067426 1.459477 7 1 0 0.502138 -3.123873 0.569364 8 1 0 -0.631385 -1.844518 2.385743 9 1 0 -0.839285 0.632635 2.192920 10 6 0 2.366991 0.581375 -1.193936 11 6 0 1.012378 2.113578 0.967962 12 1 0 2.733694 1.595302 -1.108750 13 1 0 2.846989 0.022361 -1.984412 14 1 0 1.740746 2.703202 0.431901 15 1 0 0.518844 2.665286 1.754420 16 16 0 -1.628128 0.037833 -0.423936 17 8 0 -0.761329 -0.849267 -1.215791 18 8 0 -1.966842 1.411428 -0.605189 19 1 0 1.284911 -1.864985 -1.460144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410016 0.000000 3 C 2.401996 1.392871 0.000000 4 C 2.866688 2.489404 1.487700 0.000000 5 C 2.478372 2.883524 2.511146 1.486982 0.000000 6 C 1.387228 2.418941 2.750706 2.505269 1.479414 7 H 2.170880 1.084435 2.161080 3.462675 3.964478 8 H 1.090421 2.164656 3.387850 3.953038 3.454844 9 H 2.155546 3.411218 3.837262 3.481588 2.191999 10 C 4.184082 3.658728 2.458624 1.339980 2.498404 11 C 3.660777 4.203961 3.774707 2.490611 1.341377 12 H 4.886042 4.575639 3.467694 2.135782 2.789093 13 H 4.831316 4.021727 2.722730 2.135891 3.495995 14 H 4.574566 4.901963 4.232255 2.778978 2.138102 15 H 4.031818 4.855221 4.645613 3.488874 2.134576 16 S 2.835350 3.136308 2.944842 3.042096 2.729716 17 O 2.897253 2.482812 1.917810 2.498615 2.945882 18 O 3.938207 4.402227 4.025365 3.641750 3.050849 19 H 3.397372 2.167239 1.091725 2.211468 3.488131 6 7 8 9 10 6 C 0.000000 7 H 3.400400 0.000000 8 H 2.156135 2.494164 0.000000 9 H 1.090437 4.306588 2.493329 0.000000 10 C 3.771426 4.507301 5.262064 4.664078 0.000000 11 C 2.460876 5.277320 4.514264 2.668776 2.975974 12 H 4.232342 5.483295 5.947067 4.959227 1.081562 13 H 4.640783 4.681761 5.889192 5.604565 1.080624 14 H 3.466958 5.958846 5.488740 3.747666 2.745483 15 H 2.729058 5.909229 4.696800 2.483640 4.055999 16 S 2.326076 3.939678 3.525768 2.797141 4.104791 17 O 2.871468 3.155465 3.738777 3.717717 3.440000 18 O 2.995151 5.295695 4.618474 3.115657 4.451709 19 H 3.828268 2.513252 4.296912 4.908685 2.688204 11 12 13 14 15 11 C 0.000000 12 H 2.746684 0.000000 13 H 4.056538 1.803819 0.000000 14 H 1.079602 2.141727 3.774818 0.000000 15 H 1.080034 3.774675 5.136553 1.800983 0.000000 16 S 3.635707 4.681899 4.739409 4.380179 4.032150 17 O 4.085739 4.266446 3.790841 4.647075 4.776303 18 O 3.441448 4.731006 5.196607 4.060843 3.649458 19 H 4.668933 3.767763 2.505397 4.965476 5.607462 16 17 18 19 16 S 0.000000 17 O 1.471503 0.000000 18 O 1.426303 2.633787 0.000000 19 H 3.630460 2.297497 4.694648 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216108 1.283776 1.585280 2 6 0 -0.395268 2.056080 0.576364 3 6 0 -0.903832 1.391227 -0.536929 4 6 0 -1.419325 0.003390 -0.390542 5 6 0 -0.776006 -0.800225 0.682518 6 6 0 0.269697 -0.096473 1.457053 7 1 0 -0.332015 3.138429 0.599106 8 1 0 0.745695 1.785273 2.395870 9 1 0 0.820302 -0.697680 2.181233 10 6 0 -2.404276 -0.447488 -1.179291 11 6 0 -1.116605 -2.067808 0.959140 12 1 0 -2.823645 -1.441232 -1.099425 13 1 0 -2.859884 0.142936 -1.961320 14 1 0 -1.879291 -2.613368 0.424152 15 1 0 -0.647123 -2.651619 1.737102 16 16 0 1.619783 -0.123192 -0.436933 17 8 0 0.795341 0.815369 -1.214570 18 8 0 1.883700 -1.511216 -0.632068 19 1 0 -1.195870 1.940230 -1.434243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2952384 1.1017177 0.9365465 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 349.5532978399 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:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000973 -0.000188 0.000104 Ang= 0.11 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) = 0.953548940169E-02 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 1.0003 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 -0.000005425 -0.000022042 -0.000002650 2 6 0.000009734 0.000007399 0.000011386 3 6 0.000006314 -0.000012468 -0.000008640 4 6 -0.000010415 -0.000010422 0.000007421 5 6 0.000012855 0.000004312 0.000001318 6 6 0.000001288 0.000047125 -0.000012487 7 1 -0.000004903 -0.000001513 -0.000002112 8 1 -0.000003249 -0.000001094 -0.000002085 9 1 -0.000000617 -0.000000940 0.000001773 10 6 -0.000000285 0.000000848 -0.000000794 11 6 -0.000002193 0.000001779 -0.000002820 12 1 0.000000128 0.000000474 0.000000074 13 1 0.000000079 -0.000000147 -0.000000414 14 1 -0.000000503 0.000000332 -0.000000221 15 1 0.000000639 -0.000000001 0.000000100 16 16 -0.000049614 -0.000029807 -0.000000157 17 8 0.000026208 0.000017092 -0.000015015 18 8 0.000024374 -0.000004008 0.000022604 19 1 -0.000004416 0.000003081 0.000002719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049614 RMS 0.000013038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062728 RMS 0.000015220 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06825 0.00168 0.01023 0.01092 0.01313 Eigenvalues --- 0.01681 0.01824 0.01930 0.01980 0.02124 Eigenvalues --- 0.02409 0.02898 0.03990 0.04299 0.04456 Eigenvalues --- 0.04601 0.06717 0.07833 0.08095 0.08537 Eigenvalues --- 0.08596 0.10183 0.10434 0.10681 0.10801 Eigenvalues --- 0.10909 0.13772 0.14663 0.14856 0.15748 Eigenvalues --- 0.17950 0.19692 0.26018 0.26380 0.26846 Eigenvalues --- 0.26904 0.27261 0.27933 0.28004 0.28061 Eigenvalues --- 0.29985 0.36891 0.37388 0.39204 0.45660 Eigenvalues --- 0.50310 0.57054 0.61017 0.72548 0.75637 Eigenvalues --- 0.77243 Eigenvectors required to have negative eigenvalues: R7 D32 D5 R18 D9 1 0.76178 -0.19848 0.19201 -0.18922 -0.18352 D7 D15 D34 R1 D12 1 0.16667 0.16245 -0.15786 0.14678 -0.14637 RFO step: Lambda0=4.500444219D-09 Lambda=-2.37829830D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090540 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66454 0.00001 0.00000 0.00004 0.00004 2.66458 R2 2.62148 0.00004 0.00000 0.00000 0.00000 2.62148 R3 2.06060 0.00000 0.00000 0.00001 0.00001 2.06060 R4 2.63214 0.00000 0.00000 -0.00004 -0.00004 2.63211 R5 2.04928 0.00000 0.00000 0.00000 0.00000 2.04929 R6 2.81135 0.00000 0.00000 -0.00002 -0.00002 2.81133 R7 3.62414 -0.00001 0.00000 0.00015 0.00015 3.62429 R8 2.06306 -0.00001 0.00000 -0.00002 -0.00002 2.06304 R9 2.80999 -0.00001 0.00000 -0.00002 -0.00002 2.80997 R10 2.53219 0.00000 0.00000 0.00000 0.00000 2.53220 R11 2.79569 -0.00001 0.00000 -0.00001 -0.00001 2.79567 R12 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R14 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78074 0.00001 0.00000 -0.00001 -0.00001 2.78072 R19 2.69532 -0.00001 0.00000 0.00000 0.00000 2.69533 A1 2.08930 0.00001 0.00000 0.00002 0.00002 2.08932 A2 2.08356 0.00000 0.00000 -0.00003 -0.00003 2.08353 A3 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A4 2.05871 -0.00001 0.00000 -0.00001 -0.00001 2.05870 A5 2.10177 0.00001 0.00000 -0.00003 -0.00003 2.10175 A6 2.11118 0.00001 0.00000 0.00001 0.00001 2.11119 A7 2.08651 0.00000 0.00000 -0.00010 -0.00010 2.08641 A8 1.67322 -0.00003 0.00000 0.00021 0.00021 1.67343 A9 2.11131 0.00002 0.00000 0.00009 0.00009 2.11140 A10 1.63249 0.00002 0.00000 -0.00003 -0.00003 1.63246 A11 2.04576 -0.00002 0.00000 0.00003 0.00003 2.04579 A12 1.66854 0.00001 0.00000 -0.00023 -0.00023 1.66830 A13 2.01004 0.00002 0.00000 0.00004 0.00004 2.01008 A14 2.10676 -0.00001 0.00000 -0.00003 -0.00003 2.10673 A15 2.16631 -0.00001 0.00000 -0.00001 -0.00001 2.16630 A16 2.01144 -0.00001 0.00000 -0.00002 -0.00002 2.01143 A17 2.15276 0.00001 0.00000 0.00001 0.00001 2.15277 A18 2.11886 0.00001 0.00000 0.00001 0.00001 2.11888 A19 2.08793 0.00000 0.00000 0.00008 0.00008 2.08801 A20 2.10214 0.00000 0.00000 0.00000 0.00000 2.10214 A21 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28112 0.00001 0.00000 0.00002 0.00002 2.28114 A29 2.09577 -0.00005 0.00000 0.00015 0.00015 2.09592 D1 -0.02236 -0.00001 0.00000 0.00004 0.00004 -0.02233 D2 -3.00301 -0.00001 0.00000 0.00025 0.00025 -3.00275 D3 2.99134 -0.00001 0.00000 -0.00005 -0.00005 2.99129 D4 0.01070 0.00000 0.00000 0.00017 0.00017 0.01087 D5 -0.49168 0.00000 0.00000 0.00020 0.00020 -0.49148 D6 3.04092 0.00000 0.00000 -0.00006 -0.00006 3.04087 D7 2.77926 0.00000 0.00000 0.00029 0.00029 2.77955 D8 0.02868 0.00000 0.00000 0.00003 0.00003 0.02871 D9 0.53181 0.00000 0.00000 0.00014 0.00014 0.53194 D10 -1.16887 0.00000 0.00000 0.00007 0.00007 -1.16880 D11 -2.91669 0.00000 0.00000 0.00020 0.00020 -2.91648 D12 -2.77165 -0.00001 0.00000 -0.00008 -0.00008 -2.77173 D13 1.81086 -0.00001 0.00000 -0.00015 -0.00015 1.81071 D14 0.06305 0.00000 0.00000 -0.00002 -0.00002 0.06303 D15 -0.51172 0.00000 0.00000 -0.00060 -0.00060 -0.51232 D16 2.61768 0.00000 0.00000 -0.00070 -0.00070 2.61698 D17 1.21246 -0.00002 0.00000 -0.00039 -0.00039 1.21206 D18 -1.94133 -0.00002 0.00000 -0.00049 -0.00049 -1.94182 D19 2.92544 -0.00001 0.00000 -0.00067 -0.00067 2.92476 D20 -0.22835 0.00000 0.00000 -0.00077 -0.00077 -0.22912 D21 1.12166 -0.00005 0.00000 -0.00157 -0.00157 1.12008 D22 -0.97626 -0.00005 0.00000 -0.00150 -0.00150 -0.97775 D23 -3.03231 -0.00004 0.00000 -0.00149 -0.00149 -3.03380 D24 0.01256 -0.00001 0.00000 0.00082 0.00082 0.01338 D25 3.13794 0.00000 0.00000 0.00096 0.00096 3.13891 D26 -3.11636 -0.00001 0.00000 0.00092 0.00092 -3.11545 D27 0.00902 -0.00001 0.00000 0.00106 0.00106 0.01008 D28 -3.12219 0.00000 0.00000 0.00013 0.00013 -3.12206 D29 0.02152 0.00000 0.00000 0.00011 0.00011 0.02163 D30 0.00607 0.00000 0.00000 0.00002 0.00002 0.00609 D31 -3.13340 0.00000 0.00000 0.00001 0.00001 -3.13340 D32 0.47659 0.00000 0.00000 -0.00066 -0.00066 0.47593 D33 -3.04011 0.00000 0.00000 -0.00041 -0.00041 -3.04051 D34 -2.64913 -0.00001 0.00000 -0.00080 -0.00080 -2.64994 D35 0.11735 0.00000 0.00000 -0.00055 -0.00055 0.11681 D36 0.00756 0.00000 0.00000 -0.00003 -0.00003 0.00753 D37 3.13883 0.00000 0.00000 -0.00006 -0.00006 3.13877 D38 3.13197 0.00000 0.00000 0.00013 0.00013 3.13210 D39 -0.01994 0.00000 0.00000 0.00009 0.00009 -0.01985 D40 1.84505 -0.00006 0.00000 -0.00041 -0.00041 1.84464 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004913 0.001800 NO RMS Displacement 0.000905 0.001200 YES Predicted change in Energy=-1.166648D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135564 -1.308991 1.575300 2 6 0 0.507628 -2.039507 0.555075 3 6 0 0.971284 -1.339500 -0.556250 4 6 0 1.413953 0.072362 -0.401603 5 6 0 0.737312 0.832091 0.682858 6 6 0 -0.263158 0.067490 1.459446 7 1 0 0.501701 -3.123840 0.568844 8 1 0 -0.631347 -1.844520 2.385504 9 1 0 -0.838963 0.632688 2.192974 10 6 0 2.367846 0.581019 -1.193379 11 6 0 1.011935 2.113893 0.967213 12 1 0 2.734912 1.594788 -1.107895 13 1 0 2.848017 0.021904 -1.983676 14 1 0 1.740068 2.703583 0.430902 15 1 0 0.518184 2.665730 1.753447 16 16 0 -1.628813 0.037126 -0.423459 17 8 0 -0.761292 -0.848531 -1.216125 18 8 0 -1.967495 1.411009 -0.602589 19 1 0 1.284522 -1.864744 -1.460594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410037 0.000000 3 C 2.401989 1.392850 0.000000 4 C 2.866581 2.489307 1.487692 0.000000 5 C 2.478426 2.883601 2.511163 1.486972 0.000000 6 C 1.387228 2.418973 2.750728 2.505240 1.479407 7 H 2.170883 1.084437 2.161068 3.462612 3.964581 8 H 1.090424 2.164660 3.387830 3.952930 3.454921 9 H 2.155554 3.411252 3.837285 3.481584 2.191998 10 C 4.183871 3.658505 2.458599 1.339982 2.498388 11 C 3.660965 4.204154 3.774721 2.490608 1.341377 12 H 4.885806 4.575408 3.467671 2.135781 2.789069 13 H 4.831081 4.021455 2.722700 2.135893 3.495981 14 H 4.574755 4.902165 4.232259 2.778982 2.138102 15 H 4.032063 4.855457 4.645630 3.488868 2.134575 16 S 2.834936 3.135971 2.945037 3.043048 2.730285 17 O 2.897518 2.483089 1.917892 2.498635 2.945579 18 O 3.936696 4.401418 4.025404 3.642329 3.050164 19 H 3.397374 2.167263 1.091712 2.211468 3.488085 6 7 8 9 10 6 C 0.000000 7 H 3.400407 0.000000 8 H 2.156138 2.494135 0.000000 9 H 1.090442 4.306586 2.493338 0.000000 10 C 3.771389 4.507095 5.261825 4.664084 0.000000 11 C 2.460878 5.277584 4.514528 2.668760 2.975963 12 H 4.232293 5.483077 5.946796 4.959229 1.081560 13 H 4.640752 4.681481 5.888909 5.604577 1.080622 14 H 3.466958 5.959147 5.489018 3.747652 2.745482 15 H 2.729063 5.909541 4.697156 2.483604 4.055990 16 S 2.326214 3.938967 3.525026 2.797192 4.106322 17 O 2.871570 3.155677 3.739066 3.717795 3.440296 18 O 2.993626 5.294718 4.616543 3.113606 4.453437 19 H 3.828247 2.513314 4.296910 4.908657 2.688261 11 12 13 14 15 11 C 0.000000 12 H 2.746670 0.000000 13 H 4.056521 1.803815 0.000000 14 H 1.079602 2.141738 3.774803 0.000000 15 H 1.080036 3.774663 5.136538 1.800988 0.000000 16 S 3.635998 4.683680 4.740940 4.380557 4.032130 17 O 4.085004 4.266727 3.791293 4.646182 4.775504 18 O 3.440252 4.733048 5.198670 4.060157 3.647442 19 H 4.668844 3.767809 2.505508 4.965368 5.607363 16 17 18 19 16 S 0.000000 17 O 1.471495 0.000000 18 O 1.426305 2.633794 0.000000 19 H 3.630465 2.297349 4.694928 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217004 1.282301 1.585858 2 6 0 -0.394820 2.055493 0.577865 3 6 0 -0.904159 1.391572 -0.535604 4 6 0 -1.419963 0.003803 -0.389760 5 6 0 -0.775763 -0.800940 0.681912 6 6 0 0.270292 -0.097861 1.456570 7 1 0 -0.331150 3.137806 0.601296 8 1 0 0.747202 1.783113 2.396476 9 1 0 0.821255 -0.699702 2.179957 10 6 0 -2.406028 -0.446033 -1.177716 11 6 0 -1.115784 -2.068978 0.957155 12 1 0 -2.825747 -1.439649 -1.098122 13 1 0 -2.862287 0.145191 -1.958757 14 1 0 -1.878620 -2.614116 0.421950 15 1 0 -0.645611 -2.653618 1.734080 16 16 0 1.620091 -0.122311 -0.437820 17 8 0 0.794382 0.815563 -1.214928 18 8 0 1.883779 -1.510487 -0.632197 19 1 0 -1.196465 1.941187 -1.432441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956292 1.1015903 0.9363540 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 349.5548477931 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:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000373 -0.000238 -0.000016 Ang= -0.05 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) = 0.953541574000E-02 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 1.0003 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 0.000003852 -0.000009716 -0.000000385 2 6 -0.000011819 0.000000910 0.000002869 3 6 0.000017910 0.000003001 0.000003173 4 6 -0.000002814 0.000002196 -0.000002901 5 6 -0.000002684 -0.000005231 -0.000000557 6 6 0.000000622 -0.000002372 0.000005613 7 1 0.000000638 -0.000000136 0.000001202 8 1 0.000000149 -0.000000545 0.000000356 9 1 0.000000753 0.000000892 0.000000769 10 6 -0.000001627 0.000000660 -0.000002028 11 6 -0.000000359 0.000000281 0.000000296 12 1 -0.000000078 0.000000032 -0.000000183 13 1 -0.000000062 0.000000092 -0.000000037 14 1 0.000000082 0.000000082 -0.000000012 15 1 -0.000000434 0.000000113 -0.000000137 16 16 0.000015552 0.000015215 0.000013807 17 8 -0.000008314 -0.000007334 -0.000012755 18 8 -0.000012527 0.000004230 -0.000010421 19 1 0.000001159 -0.000002370 0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017910 RMS 0.000005842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029706 RMS 0.000006306 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06577 -0.00110 0.00978 0.01089 0.01305 Eigenvalues --- 0.01672 0.01815 0.01927 0.01979 0.02131 Eigenvalues --- 0.02436 0.02896 0.04114 0.04410 0.04584 Eigenvalues --- 0.04830 0.06720 0.07837 0.08229 0.08537 Eigenvalues --- 0.08596 0.10194 0.10435 0.10681 0.10802 Eigenvalues --- 0.10909 0.13778 0.14674 0.14858 0.15757 Eigenvalues --- 0.17950 0.20049 0.26021 0.26382 0.26846 Eigenvalues --- 0.26904 0.27263 0.27933 0.28013 0.28066 Eigenvalues --- 0.30154 0.36902 0.37391 0.39216 0.45666 Eigenvalues --- 0.50308 0.57063 0.61107 0.72536 0.75636 Eigenvalues --- 0.77242 Eigenvectors required to have negative eigenvalues: R7 D32 D5 R18 D9 1 0.76747 -0.19756 0.19018 -0.18729 -0.18233 D7 D15 D34 R1 D12 1 0.16384 0.16027 -0.15850 0.14595 -0.14414 RFO step: Lambda0=1.704098480D-09 Lambda=-1.09573001D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15150814 RMS(Int)= 0.00990977 Iteration 2 RMS(Cart)= 0.01868391 RMS(Int)= 0.00118233 Iteration 3 RMS(Cart)= 0.00018597 RMS(Int)= 0.00117790 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00117790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66458 -0.00001 0.00000 -0.00556 -0.00431 2.66027 R2 2.62148 0.00000 0.00000 0.00230 0.00300 2.62449 R3 2.06060 0.00000 0.00000 0.00027 0.00027 2.06088 R4 2.63211 0.00001 0.00000 0.00404 0.00454 2.63664 R5 2.04929 0.00000 0.00000 -0.00015 -0.00015 2.04914 R6 2.81133 0.00000 0.00000 0.00089 0.00029 2.81162 R7 3.62429 0.00001 0.00000 -0.02756 -0.02756 3.59673 R8 2.06304 0.00000 0.00000 -0.00025 -0.00025 2.06279 R9 2.80997 0.00000 0.00000 0.00117 -0.00008 2.80989 R10 2.53220 0.00000 0.00000 -0.00153 -0.00153 2.53067 R11 2.79567 0.00000 0.00000 0.00073 0.00027 2.79595 R12 2.53484 0.00000 0.00000 0.00117 0.00117 2.53600 R13 2.06064 0.00000 0.00000 0.00045 0.00045 2.06108 R14 2.04385 0.00000 0.00000 -0.00057 -0.00057 2.04328 R15 2.04208 0.00000 0.00000 -0.00024 -0.00024 2.04184 R16 2.04015 0.00000 0.00000 0.00025 0.00025 2.04040 R17 2.04097 0.00000 0.00000 0.00059 0.00059 2.04156 R18 2.78072 0.00001 0.00000 0.00448 0.00448 2.78521 R19 2.69533 0.00001 0.00000 -0.00142 -0.00142 2.69391 A1 2.08932 -0.00001 0.00000 0.00154 0.00046 2.08978 A2 2.08353 0.00000 0.00000 0.00155 0.00214 2.08568 A3 2.10313 0.00000 0.00000 -0.00279 -0.00227 2.10086 A4 2.05870 0.00001 0.00000 0.00070 -0.00059 2.05810 A5 2.10175 0.00000 0.00000 0.00056 0.00122 2.10297 A6 2.11119 0.00000 0.00000 0.00025 0.00086 2.11205 A7 2.08641 0.00000 0.00000 -0.01921 -0.02185 2.06456 A8 1.67343 0.00001 0.00000 0.03258 0.03287 1.70630 A9 2.11140 -0.00001 0.00000 -0.00163 -0.00056 2.11085 A10 1.63246 -0.00001 0.00000 0.01372 0.01404 1.64650 A11 2.04579 0.00001 0.00000 0.01194 0.01301 2.05879 A12 1.66830 0.00000 0.00000 -0.01700 -0.01719 1.65111 A13 2.01008 -0.00001 0.00000 -0.00483 -0.01045 1.99963 A14 2.10673 0.00000 0.00000 0.00053 0.00298 2.10972 A15 2.16630 0.00000 0.00000 0.00385 0.00630 2.17260 A16 2.01143 0.00001 0.00000 0.00343 -0.00204 2.00939 A17 2.15277 0.00000 0.00000 -0.00469 -0.00217 2.15060 A18 2.11888 0.00000 0.00000 0.00171 0.00422 2.12310 A19 2.08801 0.00000 0.00000 0.01676 0.01379 2.10180 A20 2.10214 0.00000 0.00000 -0.00571 -0.00445 2.09769 A21 2.02899 0.00000 0.00000 -0.00365 -0.00220 2.02680 A22 2.15400 0.00000 0.00000 0.00066 0.00066 2.15466 A23 2.15561 0.00000 0.00000 -0.00008 -0.00008 2.15553 A24 1.97357 0.00000 0.00000 -0.00057 -0.00057 1.97299 A25 2.15883 0.00000 0.00000 0.00008 0.00008 2.15891 A26 2.15193 0.00000 0.00000 0.00046 0.00046 2.15239 A27 1.97238 0.00000 0.00000 -0.00056 -0.00056 1.97182 A28 2.28114 0.00000 0.00000 0.00903 0.00903 2.29017 A29 2.09592 0.00001 0.00000 0.00317 0.00317 2.09909 D1 -0.02233 0.00000 0.00000 0.03966 0.03969 0.01736 D2 -3.00275 0.00000 0.00000 0.02922 0.02894 -2.97381 D3 2.99129 0.00000 0.00000 0.04211 0.04251 3.03380 D4 0.01087 0.00000 0.00000 0.03167 0.03176 0.04263 D5 -0.49148 0.00000 0.00000 0.02439 0.02515 -0.46633 D6 3.04087 0.00000 0.00000 0.00352 0.00404 3.04491 D7 2.77955 0.00000 0.00000 0.02158 0.02198 2.80152 D8 0.02871 0.00000 0.00000 0.00072 0.00087 0.02957 D9 0.53194 0.00000 0.00000 0.02268 0.02182 0.55377 D10 -1.16880 0.00000 0.00000 -0.00893 -0.00899 -1.17779 D11 -2.91648 0.00000 0.00000 -0.00890 -0.00917 -2.92566 D12 -2.77173 0.00000 0.00000 0.03321 0.03266 -2.73907 D13 1.81071 0.00001 0.00000 0.00160 0.00185 1.81256 D14 0.06303 0.00000 0.00000 0.00164 0.00167 0.06469 D15 -0.51232 0.00000 0.00000 -0.15255 -0.15206 -0.66438 D16 2.61698 0.00000 0.00000 -0.19140 -0.19101 2.42597 D17 1.21206 0.00001 0.00000 -0.10966 -0.10971 1.10235 D18 -1.94182 0.00001 0.00000 -0.14852 -0.14866 -2.09048 D19 2.92476 0.00000 0.00000 -0.12005 -0.11988 2.80488 D20 -0.22912 0.00000 0.00000 -0.15890 -0.15883 -0.38795 D21 1.12008 0.00002 0.00000 -0.09729 -0.09820 1.02188 D22 -0.97775 0.00002 0.00000 -0.08422 -0.08330 -1.06105 D23 -3.03380 0.00001 0.00000 -0.09621 -0.09623 -3.13003 D24 0.01338 0.00000 0.00000 0.20888 0.20855 0.22193 D25 3.13891 0.00000 0.00000 0.24017 0.23991 -2.90437 D26 -3.11545 0.00000 0.00000 0.24926 0.24913 -2.86631 D27 0.01008 0.00000 0.00000 0.28055 0.28050 0.29057 D28 -3.12206 0.00000 0.00000 0.03885 0.03913 -3.08293 D29 0.02163 0.00000 0.00000 0.03697 0.03725 0.05889 D30 0.00609 0.00000 0.00000 -0.00369 -0.00397 0.00212 D31 -3.13340 0.00000 0.00000 -0.00556 -0.00585 -3.13924 D32 0.47593 0.00000 0.00000 -0.15511 -0.15516 0.32077 D33 -3.04051 0.00000 0.00000 -0.13579 -0.13556 3.10711 D34 -2.64994 0.00000 0.00000 -0.18567 -0.18592 -2.83585 D35 0.11681 0.00000 0.00000 -0.16635 -0.16631 -0.04951 D36 0.00753 0.00000 0.00000 -0.00447 -0.00453 0.00300 D37 3.13877 0.00000 0.00000 -0.00705 -0.00711 3.13166 D38 3.13210 0.00000 0.00000 0.02870 0.02876 -3.12233 D39 -0.01985 0.00000 0.00000 0.02612 0.02618 0.00633 D40 1.84464 0.00003 0.00000 0.20072 0.20072 2.04535 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.453945 0.001800 NO RMS Displacement 0.164504 0.001200 NO Predicted change in Energy=-3.085765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070430 -1.336118 1.567450 2 6 0 0.482166 -2.043532 0.483025 3 6 0 0.913580 -1.310841 -0.623218 4 6 0 1.445264 0.060250 -0.397140 5 6 0 0.729744 0.835919 0.650395 6 6 0 -0.188738 0.045997 1.499797 7 1 0 0.439791 -3.126664 0.453745 8 1 0 -0.507950 -1.886825 2.400899 9 1 0 -0.696904 0.592541 2.295182 10 6 0 2.522646 0.497785 -1.061368 11 6 0 0.879472 2.159156 0.816466 12 1 0 2.975130 1.465090 -0.891972 13 1 0 3.029352 -0.078851 -1.821769 14 1 0 1.526640 2.770164 0.205185 15 1 0 0.353747 2.725831 1.571215 16 16 0 -1.650219 0.087866 -0.317535 17 8 0 -0.792493 -0.708108 -1.213648 18 8 0 -2.141319 1.421642 -0.427403 19 1 0 1.161251 -1.807251 -1.563314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.401654 1.395252 0.000000 4 C 2.847242 2.475509 1.487847 0.000000 5 C 2.489782 2.894917 2.502891 1.486931 0.000000 6 C 1.388818 2.418691 2.750147 2.503705 1.479550 7 H 2.169498 1.084356 2.163686 3.448391 3.978041 8 H 1.090569 2.164053 3.390839 3.928762 3.465471 9 H 2.154480 3.409251 3.838434 3.481496 2.190863 10 C 4.122854 3.606522 2.460121 1.339174 2.501793 11 C 3.699085 4.234574 3.756957 2.489652 1.341996 12 H 4.813622 4.518397 3.468142 2.135164 2.795803 13 H 4.761950 3.957297 2.725952 2.135006 3.498085 14 H 4.611719 4.933537 4.209120 2.777239 2.138822 15 H 4.084038 4.893615 4.628570 3.488718 2.135661 16 S 2.841942 3.119426 2.936476 3.096630 2.675948 17 O 2.941136 2.507352 1.903308 2.502922 2.859350 18 O 3.984126 4.440606 4.103317 3.836389 3.122134 19 H 3.397159 2.168984 1.091580 2.219952 3.474631 6 7 8 9 10 6 C 0.000000 7 H 3.399272 0.000000 8 H 2.156313 2.495360 0.000000 9 H 1.090678 4.302958 2.488802 0.000000 10 C 3.757031 4.446401 5.182487 4.651979 0.000000 11 C 2.464438 5.316463 4.561287 2.669428 2.997738 12 H 4.212416 5.415081 5.848947 4.939952 1.081256 13 H 4.626499 4.601407 5.797603 5.593303 1.080495 14 H 3.469817 6.001300 5.536088 3.748904 2.785658 15 H 2.735123 5.958845 4.765238 2.485744 4.074163 16 S 2.332462 3.911038 3.548812 2.826623 4.258419 17 O 2.880274 3.185614 3.812518 3.743355 3.530937 18 O 3.069051 5.303361 4.648994 3.191584 4.796665 19 H 3.826180 2.515926 4.302041 4.909148 2.723700 11 12 13 14 15 11 C 0.000000 12 H 2.791464 0.000000 13 H 4.073198 1.803113 0.000000 14 H 1.079733 2.237207 3.805729 0.000000 15 H 1.080349 3.811615 5.151451 1.801023 0.000000 16 S 3.460570 4.860101 4.918222 4.190513 3.813413 17 O 3.890763 4.361336 3.920750 4.414730 4.567414 18 O 3.349077 5.137680 5.561616 3.958864 3.452642 19 H 4.634128 3.801194 2.558118 4.920755 5.570114 16 17 18 19 16 S 0.000000 17 O 1.473868 0.000000 18 O 1.425555 2.640709 0.000000 19 H 3.612174 2.268810 4.756365 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037632 1.341208 1.552287 2 6 0 -0.737019 1.972714 0.506423 3 6 0 -1.128495 1.192686 -0.582168 4 6 0 -1.462265 -0.237113 -0.341416 5 6 0 -0.594671 -0.914719 0.658131 6 6 0 0.257303 -0.013092 1.464529 7 1 0 -0.838954 3.052070 0.485725 8 1 0 0.368825 1.942406 2.366347 9 1 0 0.875724 -0.490172 2.225798 10 6 0 -2.507649 -0.810869 -0.950812 11 6 0 -0.559953 -2.246608 0.818812 12 1 0 -2.819172 -1.829812 -0.766899 13 1 0 -3.126657 -0.303865 -1.676928 14 1 0 -1.153812 -2.935815 0.237307 15 1 0 0.076263 -2.741218 1.538357 16 16 0 1.609690 0.142971 -0.429427 17 8 0 0.606979 0.821552 -1.269895 18 8 0 2.264954 -1.114195 -0.578992 19 1 0 -1.490429 1.654783 -1.502503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3509884 1.0781453 0.9061900 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 349.1409102894 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:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995691 0.006662 -0.011580 -0.091763 Ang= 10.64 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) = 0.105018648932E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 1.0003 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 -0.000646415 0.002645640 0.000849455 2 6 0.000219024 -0.000379529 -0.001927908 3 6 -0.000208732 -0.001169807 0.000064295 4 6 0.000662982 0.000299994 0.000307549 5 6 -0.000001858 0.000787256 0.000678803 6 6 0.000579819 -0.000306976 -0.000170803 7 1 0.000003655 0.000107111 -0.000123826 8 1 -0.000123582 0.000079978 -0.000152186 9 1 -0.000351380 -0.000149880 -0.000531697 10 6 -0.000890752 0.000554532 -0.000265836 11 6 0.000870993 -0.000542555 0.000203380 12 1 -0.000139528 0.000021103 0.000021545 13 1 0.000028504 -0.000067790 0.000051745 14 1 0.000063818 -0.000143757 0.000076552 15 1 0.000064430 -0.000004393 0.000011818 16 16 -0.002268158 -0.000337630 -0.003289343 17 8 -0.000588361 -0.000901228 0.002759095 18 8 0.002169820 -0.001105801 0.001510316 19 1 0.000555721 0.000613732 -0.000072955 ------------------------------------------------------------------- Cartesian Forces: Max 0.003289343 RMS 0.000957059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004269245 RMS 0.000907820 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06576 0.00226 0.01016 0.01103 0.01319 Eigenvalues --- 0.01672 0.01816 0.01927 0.01980 0.02130 Eigenvalues --- 0.02437 0.02896 0.04117 0.04410 0.04585 Eigenvalues --- 0.04879 0.06722 0.07826 0.08266 0.08538 Eigenvalues --- 0.08596 0.10196 0.10443 0.10681 0.10803 Eigenvalues --- 0.10915 0.13755 0.14653 0.14830 0.15710 Eigenvalues --- 0.17929 0.20168 0.26010 0.26389 0.26846 Eigenvalues --- 0.26904 0.27249 0.27933 0.28014 0.28066 Eigenvalues --- 0.30197 0.36897 0.37380 0.39158 0.45652 Eigenvalues --- 0.50306 0.57025 0.61121 0.72537 0.75625 Eigenvalues --- 0.77253 Eigenvectors required to have negative eigenvalues: R7 D32 D5 R18 D9 1 -0.76729 0.19731 -0.19236 0.18721 0.18020 D7 D15 D34 R1 D12 1 -0.16579 -0.16009 0.15835 -0.14619 0.14183 RFO step: Lambda0=9.799705097D-07 Lambda=-1.45980803D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10120489 RMS(Int)= 0.00242678 Iteration 2 RMS(Cart)= 0.00370239 RMS(Int)= 0.00045099 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00045098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00214 0.00000 0.00367 0.00415 2.66442 R2 2.62449 -0.00080 0.00000 -0.00339 -0.00310 2.62139 R3 2.06088 -0.00011 0.00000 -0.00016 -0.00016 2.06072 R4 2.63664 -0.00145 0.00000 -0.00370 -0.00353 2.63312 R5 2.04914 -0.00010 0.00000 -0.00026 -0.00026 2.04888 R6 2.81162 0.00125 0.00000 0.00114 0.00089 2.81251 R7 3.59673 -0.00043 0.00000 0.01566 0.01566 3.61239 R8 2.06279 -0.00009 0.00000 -0.00004 -0.00004 2.06274 R9 2.80989 -0.00044 0.00000 0.00063 0.00015 2.81005 R10 2.53067 -0.00054 0.00000 0.00075 0.00075 2.53142 R11 2.79595 -0.00081 0.00000 -0.00079 -0.00095 2.79500 R12 2.53600 -0.00053 0.00000 -0.00098 -0.00098 2.53502 R13 2.06108 -0.00030 0.00000 -0.00058 -0.00058 2.06050 R14 2.04328 -0.00004 0.00000 0.00041 0.00041 2.04369 R15 2.04184 0.00001 0.00000 0.00013 0.00013 2.04197 R16 2.04040 -0.00009 0.00000 -0.00022 -0.00022 2.04018 R17 2.04156 -0.00003 0.00000 -0.00039 -0.00039 2.04118 R18 2.78521 -0.00180 0.00000 -0.00403 -0.00403 2.78118 R19 2.69391 -0.00190 0.00000 0.00004 0.00004 2.69395 A1 2.08978 0.00094 0.00000 0.00203 0.00161 2.09139 A2 2.08568 -0.00045 0.00000 -0.00304 -0.00281 2.08287 A3 2.10086 -0.00044 0.00000 0.00084 0.00104 2.10190 A4 2.05810 -0.00086 0.00000 0.00025 -0.00028 2.05782 A5 2.10297 0.00066 0.00000 -0.00095 -0.00069 2.10228 A6 2.11205 0.00019 0.00000 -0.00038 -0.00012 2.11193 A7 2.06456 -0.00039 0.00000 0.01485 0.01381 2.07837 A8 1.70630 -0.00241 0.00000 -0.03044 -0.03033 1.67598 A9 2.11085 0.00129 0.00000 0.00296 0.00341 2.11425 A10 1.64650 0.00224 0.00000 -0.00045 -0.00024 1.64626 A11 2.05879 -0.00087 0.00000 -0.01162 -0.01122 2.04758 A12 1.65111 0.00010 0.00000 0.01217 0.01214 1.66325 A13 1.99963 0.00108 0.00000 0.01148 0.00932 2.00895 A14 2.10972 0.00000 0.00000 -0.00359 -0.00262 2.10710 A15 2.17260 -0.00108 0.00000 -0.00685 -0.00588 2.16672 A16 2.00939 -0.00039 0.00000 0.00408 0.00202 2.01141 A17 2.15060 -0.00045 0.00000 -0.00105 -0.00009 2.15051 A18 2.12310 0.00084 0.00000 -0.00279 -0.00183 2.12127 A19 2.10180 -0.00015 0.00000 -0.00602 -0.00707 2.09473 A20 2.09769 -0.00004 0.00000 0.00227 0.00275 2.10044 A21 2.02680 0.00020 0.00000 0.00094 0.00146 2.02826 A22 2.15466 -0.00013 0.00000 -0.00086 -0.00086 2.15380 A23 2.15553 0.00003 0.00000 0.00029 0.00029 2.15583 A24 1.97299 0.00010 0.00000 0.00056 0.00056 1.97355 A25 2.15891 -0.00014 0.00000 -0.00031 -0.00031 2.15860 A26 2.15239 0.00009 0.00000 -0.00025 -0.00025 2.15214 A27 1.97182 0.00005 0.00000 0.00057 0.00057 1.97240 A28 2.29017 0.00111 0.00000 -0.00282 -0.00282 2.28734 A29 2.09909 -0.00031 0.00000 0.00131 0.00131 2.10040 D1 0.01736 -0.00082 0.00000 -0.02644 -0.02640 -0.00903 D2 -2.97381 -0.00080 0.00000 -0.01839 -0.01845 -2.99226 D3 3.03380 -0.00040 0.00000 -0.02788 -0.02774 3.00606 D4 0.04263 -0.00038 0.00000 -0.01983 -0.01980 0.02283 D5 -0.46633 0.00019 0.00000 -0.01200 -0.01174 -0.47807 D6 3.04491 0.00015 0.00000 -0.00338 -0.00324 3.04167 D7 2.80152 -0.00023 0.00000 -0.01026 -0.01010 2.79142 D8 0.02957 -0.00027 0.00000 -0.00164 -0.00160 0.02798 D9 0.55377 -0.00006 0.00000 -0.01419 -0.01451 0.53925 D10 -1.17779 -0.00121 0.00000 0.00025 0.00027 -1.17752 D11 -2.92566 -0.00012 0.00000 0.00430 0.00424 -2.92142 D12 -2.73907 -0.00004 0.00000 -0.02234 -0.02256 -2.76163 D13 1.81256 -0.00119 0.00000 -0.00790 -0.00777 1.80479 D14 0.06469 -0.00010 0.00000 -0.00385 -0.00381 0.06089 D15 -0.66438 0.00053 0.00000 0.09468 0.09481 -0.56957 D16 2.42597 0.00057 0.00000 0.11616 0.11631 2.54228 D17 1.10235 -0.00104 0.00000 0.06214 0.06212 1.16447 D18 -2.09048 -0.00101 0.00000 0.08362 0.08362 -2.00686 D19 2.80488 0.00017 0.00000 0.07409 0.07414 2.87902 D20 -0.38795 0.00020 0.00000 0.09557 0.09564 -0.29231 D21 1.02188 -0.00144 0.00000 0.07314 0.07275 1.09463 D22 -1.06105 -0.00109 0.00000 0.06302 0.06344 -0.99761 D23 -3.13003 -0.00053 0.00000 0.07325 0.07322 -3.05681 D24 0.22193 -0.00104 0.00000 -0.12755 -0.12759 0.09434 D25 -2.90437 -0.00088 0.00000 -0.14577 -0.14585 -3.05023 D26 -2.86631 -0.00112 0.00000 -0.15005 -0.15005 -3.01637 D27 0.29057 -0.00095 0.00000 -0.16828 -0.16832 0.12226 D28 -3.08293 -0.00012 0.00000 -0.02337 -0.02323 -3.10616 D29 0.05889 -0.00012 0.00000 -0.02203 -0.02190 0.03699 D30 0.00212 -0.00001 0.00000 0.00090 0.00077 0.00289 D31 -3.13924 -0.00002 0.00000 0.00224 0.00210 -3.13714 D32 0.32077 0.00057 0.00000 0.09220 0.09207 0.41283 D33 3.10711 0.00056 0.00000 0.08426 0.08426 -3.09181 D34 -2.83585 0.00039 0.00000 0.11012 0.11001 -2.72584 D35 -0.04951 0.00038 0.00000 0.10219 0.10221 0.05270 D36 0.00300 -0.00020 0.00000 0.00214 0.00213 0.00513 D37 3.13166 -0.00005 0.00000 0.00419 0.00418 3.13584 D38 -3.12233 -0.00001 0.00000 -0.01730 -0.01729 -3.13962 D39 0.00633 0.00014 0.00000 -0.01526 -0.01524 -0.00891 D40 2.04535 -0.00427 0.00000 -0.16805 -0.16805 1.87731 Item Value Threshold Converged? Maximum Force 0.004269 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.270674 0.001800 NO RMS Displacement 0.101132 0.001200 NO Predicted change in Energy=-8.929688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113417 -1.318682 1.570187 2 6 0 0.495881 -2.042189 0.524596 3 6 0 0.948550 -1.329688 -0.583986 4 6 0 1.424947 0.068296 -0.400206 5 6 0 0.733819 0.834741 0.670360 6 6 0 -0.234916 0.059941 1.475854 7 1 0 0.473921 -3.126180 0.520901 8 1 0 -0.589470 -1.860413 2.388147 9 1 0 -0.786060 0.617525 2.233648 10 6 0 2.430578 0.551743 -1.141444 11 6 0 0.961447 2.135452 0.906787 12 1 0 2.831895 1.548940 -1.022590 13 1 0 2.923162 -0.013041 -1.919904 14 1 0 1.658602 2.733939 0.339904 15 1 0 0.456557 2.694903 1.680615 16 16 0 -1.645618 0.045882 -0.381817 17 8 0 -0.781779 -0.811222 -1.209561 18 8 0 -2.016450 1.415227 -0.521990 19 1 0 1.239079 -1.841122 -1.503510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409953 0.000000 3 C 2.401741 1.393385 0.000000 4 C 2.858797 2.484466 1.488317 0.000000 5 C 2.482887 2.890430 2.510826 1.487013 0.000000 6 C 1.387178 2.420311 2.752200 2.504959 1.479048 7 H 2.170949 1.084220 2.161812 3.457972 3.972251 8 H 1.090485 2.164221 3.388326 3.943692 3.459153 9 H 2.154420 3.411497 3.839215 3.482440 2.191137 10 C 4.162132 3.639674 2.459054 1.339570 2.498343 11 C 3.677835 4.220842 3.772236 2.489216 1.341477 12 H 4.860104 4.554883 3.467832 2.135221 2.788922 13 H 4.806896 3.998090 2.723477 2.135590 3.495916 14 H 4.591011 4.919088 4.227388 2.776330 2.138078 15 H 4.055358 4.876266 4.644116 3.488074 2.134876 16 S 2.831960 3.125323 2.943260 3.070702 2.718656 17 O 2.903658 2.480927 1.911594 2.509631 2.922385 18 O 3.933573 4.400100 4.040994 3.697603 3.053300 19 H 3.398500 2.169329 1.091557 2.213075 3.484428 6 7 8 9 10 6 C 0.000000 7 H 3.400846 0.000000 8 H 2.155399 2.493908 0.000000 9 H 1.090372 4.305390 2.490521 0.000000 10 C 3.767888 4.485423 5.234234 4.662868 0.000000 11 C 2.462289 5.298241 4.535053 2.668041 2.976866 12 H 4.226662 5.458860 5.912914 4.955826 1.081473 13 H 4.637883 4.652736 5.857531 5.604278 1.080564 14 H 3.467861 5.981407 5.509736 3.747245 2.748148 15 H 2.731865 5.935508 4.727122 2.483031 4.056343 16 S 2.332642 3.920373 3.524502 2.811810 4.177117 17 O 2.875664 3.151240 3.752505 3.727872 3.490208 18 O 3.000341 5.283365 4.608143 3.121495 4.572241 19 H 3.829271 2.516959 4.299879 4.910446 2.697510 11 12 13 14 15 11 C 0.000000 12 H 2.750466 0.000000 13 H 4.056418 1.803687 0.000000 14 H 1.079615 2.153422 3.775148 0.000000 15 H 1.080144 3.776610 5.136228 1.801095 0.000000 16 S 3.581004 4.766330 4.821093 4.320232 3.961070 17 O 4.025004 4.320181 3.855939 4.574327 4.709513 18 O 3.380533 4.875955 5.328591 3.998484 3.550325 19 H 4.658299 3.776356 2.520198 4.950288 5.597010 16 17 18 19 16 S 0.000000 17 O 1.471736 0.000000 18 O 1.425577 2.637090 0.000000 19 H 3.624977 2.287130 4.708042 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148031 1.289399 1.581767 2 6 0 -0.501159 2.028314 0.571557 3 6 0 -0.984979 1.334085 -0.535460 4 6 0 -1.444357 -0.071140 -0.363987 5 6 0 -0.712227 -0.852799 0.667616 6 6 0 0.276814 -0.086046 1.455949 7 1 0 -0.487582 3.112312 0.588790 8 1 0 0.646864 1.818818 2.394194 9 1 0 0.857059 -0.653883 2.183814 10 6 0 -2.470354 -0.548179 -1.081072 11 6 0 -0.921972 -2.159754 0.885413 12 1 0 -2.859902 -1.550808 -0.968953 13 1 0 -2.992815 0.027748 -1.831381 14 1 0 -1.633004 -2.752694 0.330054 15 1 0 -0.387406 -2.730158 1.630793 16 16 0 1.624865 -0.023712 -0.446705 17 8 0 0.727503 0.842372 -1.228145 18 8 0 2.001242 -1.386915 -0.626388 19 1 0 -1.309783 1.861125 -1.434475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3145527 1.0967507 0.9240309 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 349.4781673153 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:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998055 -0.009609 0.003764 0.061487 Ang= -7.15 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) = 0.962826792443E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0003 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 0.000178154 0.000127706 0.000243019 2 6 0.000167097 0.000067983 -0.000042141 3 6 -0.000044199 0.000141357 0.000145461 4 6 -0.000097015 -0.000203939 0.000273375 5 6 -0.000205004 -0.000184380 -0.000114356 6 6 0.000089648 -0.000243945 -0.000305903 7 1 0.000007820 -0.000020107 -0.000005666 8 1 -0.000058769 -0.000006017 -0.000008219 9 1 -0.000169484 0.000040429 -0.000146119 10 6 -0.000174204 0.000102122 -0.000385722 11 6 0.000274356 0.000011519 0.000357900 12 1 0.000021033 -0.000002790 -0.000017940 13 1 0.000010329 0.000003962 0.000004975 14 1 -0.000000396 0.000025717 0.000003830 15 1 -0.000016114 0.000003108 -0.000008006 16 16 0.000012088 -0.000081849 -0.000279236 17 8 -0.000130688 0.000079060 0.000277334 18 8 0.000060385 0.000146911 -0.000028090 19 1 0.000074964 -0.000006846 0.000035506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385722 RMS 0.000146852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390445 RMS 0.000127084 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05627 0.00220 0.01033 0.01116 0.01308 Eigenvalues --- 0.01668 0.01816 0.01927 0.01982 0.02132 Eigenvalues --- 0.02441 0.02897 0.04105 0.04409 0.04581 Eigenvalues --- 0.04876 0.06729 0.07836 0.08272 0.08538 Eigenvalues --- 0.08596 0.10197 0.10440 0.10681 0.10803 Eigenvalues --- 0.10913 0.13776 0.14687 0.14854 0.15764 Eigenvalues --- 0.17971 0.20302 0.26020 0.26393 0.26846 Eigenvalues --- 0.26904 0.27262 0.27933 0.28016 0.28068 Eigenvalues --- 0.30236 0.36922 0.37410 0.39238 0.45672 Eigenvalues --- 0.50312 0.57070 0.61185 0.72560 0.75635 Eigenvalues --- 0.77255 Eigenvectors required to have negative eigenvalues: R7 D32 D5 R18 D9 1 0.77428 -0.19957 0.19221 -0.18265 -0.17981 D7 D34 D15 R1 D12 1 0.16366 -0.16020 0.15729 0.14360 -0.14036 RFO step: Lambda0=7.809992503D-09 Lambda=-1.85447890D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06161126 RMS(Int)= 0.00077773 Iteration 2 RMS(Cart)= 0.00135774 RMS(Int)= 0.00016447 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00016447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66442 -0.00011 0.00000 0.00062 0.00078 2.66521 R2 2.62139 -0.00022 0.00000 -0.00065 -0.00059 2.62080 R3 2.06072 0.00002 0.00000 -0.00011 -0.00011 2.06061 R4 2.63312 -0.00010 0.00000 -0.00192 -0.00183 2.63129 R5 2.04888 0.00002 0.00000 0.00054 0.00054 2.04942 R6 2.81251 -0.00024 0.00000 -0.00173 -0.00179 2.81073 R7 3.61239 0.00010 0.00000 0.01728 0.01728 3.62967 R8 2.06274 -0.00001 0.00000 0.00030 0.00030 2.06305 R9 2.81005 -0.00003 0.00000 -0.00012 -0.00028 2.80977 R10 2.53142 0.00015 0.00000 0.00100 0.00100 2.53242 R11 2.79500 -0.00014 0.00000 0.00047 0.00038 2.79538 R12 2.53502 0.00015 0.00000 0.00008 0.00008 2.53511 R13 2.06050 0.00000 0.00000 0.00029 0.00029 2.06079 R14 2.04369 0.00000 0.00000 0.00006 0.00006 2.04375 R15 2.04197 0.00000 0.00000 0.00008 0.00008 2.04205 R16 2.04018 0.00001 0.00000 -0.00003 -0.00003 2.04015 R17 2.04118 0.00000 0.00000 -0.00018 -0.00018 2.04099 R18 2.78118 -0.00018 0.00000 -0.00192 -0.00192 2.77926 R19 2.69395 0.00013 0.00000 0.00159 0.00159 2.69554 A1 2.09139 -0.00013 0.00000 -0.00283 -0.00300 2.08839 A2 2.08287 0.00006 0.00000 0.00081 0.00091 2.08378 A3 2.10190 0.00005 0.00000 0.00166 0.00174 2.10364 A4 2.05782 0.00002 0.00000 0.00072 0.00058 2.05840 A5 2.10228 -0.00001 0.00000 -0.00064 -0.00056 2.10172 A6 2.11193 -0.00002 0.00000 -0.00061 -0.00054 2.11138 A7 2.07837 0.00008 0.00000 0.00773 0.00740 2.08577 A8 1.67598 0.00031 0.00000 0.00181 0.00188 1.67786 A9 2.11425 -0.00012 0.00000 -0.00317 -0.00306 2.11120 A10 1.64626 -0.00027 0.00000 -0.01610 -0.01610 1.63016 A11 2.04758 0.00002 0.00000 -0.00094 -0.00081 2.04677 A12 1.66325 -0.00002 0.00000 0.00235 0.00232 1.66557 A13 2.00895 -0.00011 0.00000 0.00121 0.00044 2.00939 A14 2.10710 -0.00008 0.00000 -0.00118 -0.00085 2.10624 A15 2.16672 0.00019 0.00000 0.00040 0.00073 2.16745 A16 2.01141 -0.00001 0.00000 0.00055 -0.00024 2.01117 A17 2.15051 0.00015 0.00000 0.00282 0.00317 2.15368 A18 2.12127 -0.00014 0.00000 -0.00341 -0.00306 2.11821 A19 2.09473 0.00008 0.00000 -0.00619 -0.00665 2.08808 A20 2.10044 -0.00004 0.00000 0.00154 0.00171 2.10215 A21 2.02826 -0.00005 0.00000 0.00062 0.00083 2.02909 A22 2.15380 0.00003 0.00000 0.00054 0.00054 2.15435 A23 2.15583 -0.00001 0.00000 -0.00032 -0.00032 2.15550 A24 1.97355 -0.00002 0.00000 -0.00022 -0.00022 1.97333 A25 2.15860 0.00003 0.00000 0.00046 0.00046 2.15907 A26 2.15214 -0.00002 0.00000 -0.00036 -0.00036 2.15178 A27 1.97240 -0.00001 0.00000 -0.00011 -0.00011 1.97229 A28 2.28734 -0.00018 0.00000 -0.00737 -0.00737 2.27997 A29 2.10040 0.00039 0.00000 -0.00287 -0.00287 2.09753 D1 -0.00903 0.00001 0.00000 -0.01330 -0.01329 -0.02233 D2 -2.99226 0.00009 0.00000 -0.00955 -0.00960 -3.00186 D3 3.00606 -0.00009 0.00000 -0.01638 -0.01629 2.98977 D4 0.02283 -0.00002 0.00000 -0.01262 -0.01260 0.01023 D5 -0.47807 -0.00012 0.00000 -0.01576 -0.01561 -0.49368 D6 3.04167 -0.00009 0.00000 -0.00362 -0.00352 3.03815 D7 2.79142 -0.00002 0.00000 -0.01258 -0.01251 2.77892 D8 0.02798 0.00002 0.00000 -0.00045 -0.00042 0.02756 D9 0.53925 0.00007 0.00000 -0.00341 -0.00352 0.53573 D10 -1.17752 0.00019 0.00000 0.01276 0.01271 -1.16481 D11 -2.92142 0.00005 0.00000 0.00950 0.00943 -2.91199 D12 -2.76163 0.00000 0.00000 -0.00719 -0.00724 -2.76886 D13 1.80479 0.00012 0.00000 0.00898 0.00899 1.81378 D14 0.06089 -0.00003 0.00000 0.00572 0.00571 0.06660 D15 -0.56957 0.00001 0.00000 0.05196 0.05200 -0.51757 D16 2.54228 0.00006 0.00000 0.06739 0.06743 2.60971 D17 1.16447 0.00023 0.00000 0.04608 0.04603 1.21051 D18 -2.00686 0.00028 0.00000 0.06151 0.06146 -1.94539 D19 2.87902 0.00006 0.00000 0.04002 0.04001 2.91903 D20 -0.29231 0.00011 0.00000 0.05545 0.05544 -0.23687 D21 1.09463 0.00026 0.00000 0.02220 0.02206 1.11669 D22 -0.99761 0.00017 0.00000 0.01674 0.01689 -0.98072 D23 -3.05681 0.00019 0.00000 0.01971 0.01970 -3.03711 D24 0.09434 -0.00011 0.00000 -0.07796 -0.07795 0.01639 D25 -3.05023 -0.00015 0.00000 -0.09202 -0.09203 3.14093 D26 -3.01637 -0.00015 0.00000 -0.09395 -0.09396 -3.11032 D27 0.12226 -0.00020 0.00000 -0.10801 -0.10804 0.01422 D28 -3.10616 -0.00002 0.00000 -0.01339 -0.01339 -3.11955 D29 0.03699 -0.00003 0.00000 -0.01310 -0.01309 0.02390 D30 0.00289 0.00003 0.00000 0.00350 0.00349 0.00638 D31 -3.13714 0.00002 0.00000 0.00380 0.00379 -3.13335 D32 0.41283 0.00019 0.00000 0.06371 0.06371 0.47655 D33 -3.09181 0.00016 0.00000 0.05233 0.05238 -3.03943 D34 -2.72584 0.00024 0.00000 0.07750 0.07747 -2.64837 D35 0.05270 0.00020 0.00000 0.06612 0.06614 0.11884 D36 0.00513 0.00003 0.00000 0.00385 0.00385 0.00898 D37 3.13584 0.00001 0.00000 0.00356 0.00356 3.13939 D38 -3.13962 -0.00002 0.00000 -0.01107 -0.01106 3.13250 D39 -0.00891 -0.00004 0.00000 -0.01136 -0.01135 -0.02026 D40 1.87731 -0.00015 0.00000 -0.02728 -0.02728 1.85003 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.171697 0.001800 NO RMS Displacement 0.061670 0.001200 NO Predicted change in Energy=-9.972004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132060 -1.309849 1.576617 2 6 0 0.510797 -2.039730 0.555274 3 6 0 0.970131 -1.339272 -0.557019 4 6 0 1.413903 0.071880 -0.402133 5 6 0 0.736319 0.831543 0.681639 6 6 0 -0.262497 0.065850 1.458984 7 1 0 0.506722 -3.124138 0.569386 8 1 0 -0.626144 -1.845771 2.387606 9 1 0 -0.840034 0.630778 2.191481 10 6 0 2.370898 0.578287 -1.191804 11 6 0 1.008852 2.113889 0.966235 12 1 0 2.741037 1.590785 -1.105198 13 1 0 2.850984 0.018138 -1.981399 14 1 0 1.735377 2.705308 0.429653 15 1 0 0.514151 2.664632 1.752654 16 16 0 -1.631122 0.042025 -0.423060 17 8 0 -0.763802 -0.841701 -1.216664 18 8 0 -1.971494 1.415493 -0.603049 19 1 0 1.278711 -1.864098 -1.463211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410367 0.000000 3 C 2.401685 1.392416 0.000000 4 C 2.866117 2.488197 1.487372 0.000000 5 C 2.478029 2.882888 2.510256 1.486866 0.000000 6 C 1.386867 2.418294 2.749183 2.504817 1.479251 7 H 2.171220 1.084507 2.160852 3.461410 3.963928 8 H 1.090429 2.165109 3.387543 3.952445 3.454655 9 H 2.155301 3.410797 3.835629 3.481297 2.191989 10 C 4.182584 3.655991 2.458075 1.340100 2.499155 11 C 3.660087 4.203511 3.774404 2.491244 1.341522 12 H 4.884721 4.572940 3.467253 2.136038 2.790722 13 H 4.829243 4.018209 2.721954 2.135924 3.496457 14 H 4.574312 4.902118 4.232936 2.780315 2.138366 15 H 4.030518 4.854354 4.644755 3.489272 2.134630 16 S 2.841384 3.143034 2.948295 3.045243 2.729189 17 O 2.901841 2.489908 1.920737 2.498097 2.941711 18 O 3.944864 4.409314 4.030386 3.647818 3.053469 19 H 3.396766 2.166753 1.091718 2.211826 3.487270 6 7 8 9 10 6 C 0.000000 7 H 3.399868 0.000000 8 H 2.156125 2.494701 0.000000 9 H 1.090525 4.306314 2.493494 0.000000 10 C 3.771476 4.503875 5.260275 4.664703 0.000000 11 C 2.460405 5.276983 4.513582 2.668188 2.978317 12 H 4.233400 5.479680 5.945377 4.961227 1.081506 13 H 4.640289 4.677175 5.886662 5.604629 1.080607 14 H 3.466664 5.959157 5.488413 3.747059 2.749040 15 H 2.728203 5.908471 4.695441 2.482528 4.058346 16 S 2.327185 3.947140 3.531799 2.794330 4.110317 17 O 2.869503 3.164447 3.744045 3.713416 3.441413 18 O 2.999031 5.303245 4.624914 3.115346 4.461380 19 H 3.826126 2.512990 4.296231 4.906145 2.689197 11 12 13 14 15 11 C 0.000000 12 H 2.750443 0.000000 13 H 4.058839 1.803618 0.000000 14 H 1.079599 2.146923 3.778708 0.000000 15 H 1.080047 3.778820 5.138859 1.800939 0.000000 16 S 3.632110 4.688256 4.745341 4.376472 4.026660 17 O 4.079567 4.267705 3.793524 4.640854 4.769107 18 O 3.439894 4.742450 5.206606 4.058447 3.645287 19 H 4.668984 3.768658 2.506666 4.966985 5.606757 16 17 18 19 16 S 0.000000 17 O 1.470722 0.000000 18 O 1.426416 2.632484 0.000000 19 H 3.630750 2.297376 4.696746 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190456 1.293332 1.583178 2 6 0 -0.432429 2.052487 0.570838 3 6 0 -0.925446 1.376067 -0.541913 4 6 0 -1.419923 -0.018636 -0.391676 5 6 0 -0.762980 -0.809204 0.682660 6 6 0 0.269101 -0.085523 1.456791 7 1 0 -0.388178 3.135902 0.591050 8 1 0 0.709918 1.805834 2.393447 9 1 0 0.830699 -0.675717 2.181721 10 6 0 -2.400720 -0.484682 -1.176982 11 6 0 -1.080632 -2.082280 0.962041 12 1 0 -2.807382 -1.483322 -1.093322 13 1 0 -2.865531 0.097477 -1.959767 14 1 0 -1.832417 -2.643286 0.427600 15 1 0 -0.600893 -2.655560 1.741594 16 16 0 1.623891 -0.101080 -0.435322 17 8 0 0.784051 0.818748 -1.217375 18 8 0 1.911949 -1.485085 -0.625626 19 1 0 -1.221029 1.917287 -1.442778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961305 1.0998716 0.9352077 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 349.4970441431 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:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999699 0.005131 0.008110 0.022568 Ang= 2.81 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) = 0.954187245316E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0003 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 -0.000200277 0.000044437 -0.000162713 2 6 -0.000278979 -0.000048566 -0.000255802 3 6 0.000388913 -0.000270643 0.000035030 4 6 0.000184362 0.000175748 -0.000139237 5 6 0.000137308 0.000299053 0.000042500 6 6 -0.000088192 0.000240033 0.000451898 7 1 -0.000039497 0.000031965 0.000004008 8 1 0.000031227 0.000003422 -0.000020004 9 1 0.000075320 -0.000009261 0.000061664 10 6 -0.000138632 0.000046155 0.000126660 11 6 -0.000016480 -0.000135016 -0.000159076 12 1 -0.000043919 0.000011016 0.000010704 13 1 0.000000819 -0.000013161 0.000007986 14 1 0.000015026 -0.000041597 0.000005964 15 1 0.000011498 -0.000002298 0.000000960 16 16 0.000008061 0.000119378 -0.000085282 17 8 -0.000171015 -0.000303594 -0.000082298 18 8 0.000049028 -0.000193527 0.000154064 19 1 0.000075429 0.000046457 0.000002973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451898 RMS 0.000146561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525232 RMS 0.000158045 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06295 0.00220 0.01024 0.01142 0.01317 Eigenvalues --- 0.01675 0.01818 0.01938 0.01973 0.02138 Eigenvalues --- 0.02405 0.02894 0.04076 0.04415 0.04582 Eigenvalues --- 0.04884 0.06729 0.07861 0.08321 0.08539 Eigenvalues --- 0.08595 0.10198 0.10434 0.10681 0.10802 Eigenvalues --- 0.10909 0.13788 0.14694 0.14858 0.15809 Eigenvalues --- 0.17972 0.20581 0.26021 0.26408 0.26846 Eigenvalues --- 0.26903 0.27268 0.27933 0.28019 0.28068 Eigenvalues --- 0.30155 0.36908 0.37444 0.39232 0.45663 Eigenvalues --- 0.50318 0.57083 0.61223 0.72582 0.75637 Eigenvalues --- 0.77258 Eigenvectors required to have negative eigenvalues: R7 D32 R18 D5 D9 1 0.78232 -0.18729 -0.18365 0.18027 -0.17479 D7 D15 D34 R1 D12 1 0.15793 0.15333 -0.14723 0.14449 -0.13740 RFO step: Lambda0=6.443818712D-07 Lambda=-1.37680354D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00412128 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00001067 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66521 0.00031 0.00000 -0.00059 -0.00059 2.66462 R2 2.62080 0.00019 0.00000 0.00069 0.00069 2.62149 R3 2.06061 -0.00003 0.00000 -0.00001 -0.00001 2.06060 R4 2.63129 -0.00006 0.00000 0.00081 0.00080 2.63209 R5 2.04942 -0.00003 0.00000 -0.00014 -0.00014 2.04928 R6 2.81073 0.00033 0.00000 0.00063 0.00062 2.81135 R7 3.62967 0.00001 0.00000 -0.00555 -0.00555 3.62411 R8 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06303 R9 2.80977 0.00007 0.00000 0.00021 0.00021 2.80998 R10 2.53242 -0.00020 0.00000 -0.00023 -0.00023 2.53219 R11 2.79538 0.00016 0.00000 0.00030 0.00030 2.79568 R12 2.53511 -0.00020 0.00000 -0.00028 -0.00028 2.53483 R13 2.06079 0.00000 0.00000 -0.00016 -0.00016 2.06063 R14 2.04375 0.00000 0.00000 0.00010 0.00010 2.04385 R15 2.04205 0.00000 0.00000 0.00003 0.00003 2.04208 R16 2.04015 -0.00002 0.00000 0.00001 0.00001 2.04015 R17 2.04099 -0.00001 0.00000 -0.00002 -0.00002 2.04097 R18 2.77926 -0.00004 0.00000 0.00139 0.00139 2.78065 R19 2.69554 -0.00022 0.00000 -0.00023 -0.00023 2.69531 A1 2.08839 0.00021 0.00000 0.00099 0.00099 2.08937 A2 2.08378 -0.00011 0.00000 -0.00028 -0.00028 2.08350 A3 2.10364 -0.00008 0.00000 -0.00053 -0.00053 2.10312 A4 2.05840 -0.00001 0.00000 0.00027 0.00027 2.05867 A5 2.10172 0.00002 0.00000 0.00002 0.00002 2.10174 A6 2.11138 0.00001 0.00000 -0.00017 -0.00016 2.11122 A7 2.08577 -0.00012 0.00000 0.00054 0.00054 2.08631 A8 1.67786 -0.00053 0.00000 -0.00461 -0.00461 1.67325 A9 2.11120 0.00020 0.00000 0.00033 0.00033 2.11153 A10 1.63016 0.00046 0.00000 0.00271 0.00271 1.63287 A11 2.04677 -0.00006 0.00000 -0.00100 -0.00100 2.04577 A12 1.66557 -0.00001 0.00000 0.00246 0.00246 1.66803 A13 2.00939 0.00021 0.00000 0.00072 0.00072 2.01011 A14 2.10624 0.00008 0.00000 0.00046 0.00046 2.10670 A15 2.16745 -0.00028 0.00000 -0.00116 -0.00115 2.16630 A16 2.01117 0.00001 0.00000 0.00025 0.00025 2.01142 A17 2.15368 -0.00019 0.00000 -0.00090 -0.00090 2.15277 A18 2.11821 0.00018 0.00000 0.00066 0.00066 2.11887 A19 2.08808 -0.00016 0.00000 -0.00012 -0.00012 2.08796 A20 2.10215 0.00009 0.00000 0.00004 0.00004 2.10219 A21 2.02909 0.00009 0.00000 -0.00006 -0.00006 2.02903 A22 2.15435 -0.00004 0.00000 -0.00034 -0.00034 2.15401 A23 2.15550 0.00001 0.00000 0.00011 0.00011 2.15562 A24 1.97333 0.00003 0.00000 0.00023 0.00023 1.97356 A25 2.15907 -0.00005 0.00000 -0.00024 -0.00024 2.15883 A26 2.15178 0.00003 0.00000 0.00015 0.00015 2.15193 A27 1.97229 0.00002 0.00000 0.00010 0.00010 1.97239 A28 2.27997 0.00028 0.00000 0.00130 0.00130 2.28127 A29 2.09753 -0.00044 0.00000 -0.00173 -0.00173 2.09580 D1 -0.02233 -0.00010 0.00000 -0.00022 -0.00022 -0.02255 D2 -3.00186 -0.00020 0.00000 -0.00109 -0.00109 -3.00294 D3 2.98977 0.00006 0.00000 0.00133 0.00133 2.99110 D4 0.01023 -0.00003 0.00000 0.00047 0.00047 0.01070 D5 -0.49368 0.00020 0.00000 0.00228 0.00228 -0.49140 D6 3.03815 0.00013 0.00000 0.00270 0.00270 3.04085 D7 2.77892 0.00004 0.00000 0.00069 0.00069 2.77961 D8 0.02756 -0.00004 0.00000 0.00111 0.00111 0.02867 D9 0.53573 -0.00015 0.00000 -0.00352 -0.00352 0.53221 D10 -1.16481 -0.00036 0.00000 -0.00407 -0.00407 -1.16888 D11 -2.91199 -0.00006 0.00000 -0.00416 -0.00416 -2.91616 D12 -2.76886 -0.00005 0.00000 -0.00263 -0.00263 -2.77149 D13 1.81378 -0.00026 0.00000 -0.00318 -0.00318 1.81060 D14 0.06660 0.00003 0.00000 -0.00327 -0.00327 0.06333 D15 -0.51757 0.00020 0.00000 0.00505 0.00505 -0.51252 D16 2.60971 0.00016 0.00000 0.00676 0.00676 2.61647 D17 1.21051 -0.00016 0.00000 0.00137 0.00137 1.21188 D18 -1.94539 -0.00019 0.00000 0.00307 0.00307 -1.94232 D19 2.91903 0.00007 0.00000 0.00546 0.00545 2.92448 D20 -0.23687 0.00004 0.00000 0.00716 0.00716 -0.22972 D21 1.11669 -0.00022 0.00000 0.00417 0.00417 1.12086 D22 -0.98072 -0.00011 0.00000 0.00380 0.00380 -0.97692 D23 -3.03711 -0.00011 0.00000 0.00414 0.00414 -3.03297 D24 0.01639 -0.00011 0.00000 -0.00295 -0.00295 0.01344 D25 3.14093 -0.00010 0.00000 -0.00224 -0.00224 3.13869 D26 -3.11032 -0.00008 0.00000 -0.00474 -0.00474 -3.11506 D27 0.01422 -0.00007 0.00000 -0.00402 -0.00402 0.01019 D28 -3.11955 -0.00001 0.00000 -0.00228 -0.00228 -3.12183 D29 0.02390 0.00001 0.00000 -0.00201 -0.00201 0.02189 D30 0.00638 -0.00004 0.00000 -0.00040 -0.00040 0.00598 D31 -3.13335 -0.00003 0.00000 -0.00013 -0.00013 -3.13349 D32 0.47655 -0.00014 0.00000 -0.00063 -0.00063 0.47592 D33 -3.03943 -0.00006 0.00000 -0.00101 -0.00101 -3.04043 D34 -2.64837 -0.00014 0.00000 -0.00131 -0.00131 -2.64968 D35 0.11884 -0.00007 0.00000 -0.00169 -0.00169 0.11715 D36 0.00898 -0.00003 0.00000 -0.00121 -0.00121 0.00776 D37 3.13939 0.00000 0.00000 -0.00046 -0.00046 3.13893 D38 3.13250 -0.00002 0.00000 -0.00046 -0.00046 3.13204 D39 -0.02026 0.00001 0.00000 0.00029 0.00029 -0.01998 D40 1.85003 -0.00015 0.00000 -0.00579 -0.00579 1.84424 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.014006 0.001800 NO RMS Displacement 0.004120 0.001200 NO Predicted change in Energy=-6.561833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135501 -1.308997 1.575171 2 6 0 0.507762 -2.039431 0.554907 3 6 0 0.971144 -1.339343 -0.556472 4 6 0 1.413797 0.072520 -0.401692 5 6 0 0.737186 0.832172 0.682847 6 6 0 -0.263213 0.067489 1.459454 7 1 0 0.502050 -3.123761 0.568720 8 1 0 -0.631235 -1.844630 2.385337 9 1 0 -0.839074 0.632605 2.192999 10 6 0 2.367925 0.581125 -1.193214 11 6 0 1.011988 2.113878 0.967449 12 1 0 2.735157 1.594816 -1.107513 13 1 0 2.848132 0.022050 -1.983518 14 1 0 1.740114 2.703608 0.431173 15 1 0 0.518360 2.665610 1.753833 16 16 0 -1.628843 0.037007 -0.423498 17 8 0 -0.761683 -0.849113 -1.215969 18 8 0 -1.967491 1.410837 -0.603016 19 1 0 1.284156 -1.864393 -1.461003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410057 0.000000 3 C 2.401976 1.392842 0.000000 4 C 2.866514 2.489241 1.487702 0.000000 5 C 2.478393 2.883592 2.511200 1.486976 0.000000 6 C 1.387232 2.419032 2.750777 2.505245 1.479411 7 H 2.170895 1.084433 2.161076 3.462542 3.964558 8 H 1.090424 2.164656 3.387798 3.952867 3.454898 9 H 2.155584 3.411317 3.837324 3.481601 2.192027 10 C 4.183737 3.658339 2.458584 1.339979 2.498387 11 C 3.660892 4.204095 3.774751 2.490611 1.341375 12 H 4.885653 4.575225 3.467662 2.135781 2.789068 13 H 4.830945 4.021273 2.722671 2.135893 3.495982 14 H 4.574676 4.902083 4.232282 2.778987 2.138101 15 H 4.031991 4.855403 4.645662 3.488870 2.134570 16 S 2.834868 3.135912 2.944818 3.042925 2.730271 17 O 2.897251 2.482810 1.917798 2.499033 2.945985 18 O 3.936773 4.401364 4.025076 3.642078 3.050177 19 H 3.397388 2.167330 1.091710 2.211466 3.488084 6 7 8 9 10 6 C 0.000000 7 H 3.400457 0.000000 8 H 2.156131 2.494114 0.000000 9 H 1.090440 4.306643 2.493368 0.000000 10 C 3.771386 4.506892 5.261680 4.664111 0.000000 11 C 2.460877 5.277489 4.514464 2.668816 2.975964 12 H 4.232289 5.482836 5.946628 4.959270 1.081561 13 H 4.640753 4.681255 5.888751 5.604602 1.080623 14 H 3.466959 5.959022 5.488946 3.747706 2.745489 15 H 2.729056 5.909448 4.697088 2.483667 4.055990 16 S 2.326237 3.938991 3.524958 2.797236 4.106419 17 O 2.871675 3.155338 3.738646 3.717868 3.441009 18 O 2.993815 5.294730 4.616697 3.113947 4.453380 19 H 3.828262 2.513458 4.296911 4.908649 2.688276 11 12 13 14 15 11 C 0.000000 12 H 2.746671 0.000000 13 H 4.056523 1.803814 0.000000 14 H 1.079602 2.141747 3.774810 0.000000 15 H 1.080035 3.774664 5.136540 1.800988 0.000000 16 S 3.636223 4.683924 4.741011 4.380764 4.032468 17 O 4.085651 4.267604 3.791941 4.646922 4.776140 18 O 3.440629 4.733209 5.198533 4.060436 3.648102 19 H 4.668844 3.767823 2.505536 4.965366 5.607365 16 17 18 19 16 S 0.000000 17 O 1.471457 0.000000 18 O 1.426295 2.633830 0.000000 19 H 3.630055 2.297018 4.694303 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217321 1.281786 1.586099 2 6 0 -0.393917 2.055483 0.578111 3 6 0 -0.903148 1.392013 -0.535666 4 6 0 -1.419780 0.004511 -0.390103 5 6 0 -0.776299 -0.800769 0.681602 6 6 0 0.269944 -0.098391 1.456651 7 1 0 -0.329830 3.137761 0.601840 8 1 0 0.747603 1.782214 2.396899 9 1 0 0.820465 -0.700636 2.180036 10 6 0 -2.406177 -0.444509 -1.178105 11 6 0 -1.117293 -2.068565 0.956744 12 1 0 -2.826656 -1.437812 -1.098598 13 1 0 -2.861965 0.147119 -1.959116 14 1 0 -1.880335 -2.613177 0.421295 15 1 0 -0.647739 -2.653543 1.733788 16 16 0 1.620098 -0.123094 -0.437512 17 8 0 0.795487 0.815878 -1.214386 18 8 0 1.882977 -1.511323 -0.632529 19 1 0 -1.194732 1.941794 -1.432633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956254 1.1015726 0.9363310 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 349.5536210822 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:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.002020 -0.000535 0.008127 Ang= -0.96 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) = 0.953545417678E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0003 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 0.000016123 -0.000017813 0.000002638 2 6 -0.000021837 0.000001409 0.000030184 3 6 0.000007611 0.000010214 -0.000014336 4 6 -0.000003936 -0.000001455 -0.000000223 5 6 0.000005873 -0.000014209 0.000011548 6 6 0.000000361 -0.000008668 -0.000018399 7 1 -0.000002970 -0.000001045 -0.000001055 8 1 0.000001119 -0.000000674 0.000001213 9 1 0.000003281 -0.000001445 -0.000001036 10 6 -0.000006590 0.000004097 -0.000008319 11 6 -0.000006789 0.000005605 -0.000007071 12 1 -0.000001147 0.000000595 -0.000000884 13 1 0.000000854 -0.000000339 0.000000565 14 1 0.000000472 -0.000000153 0.000000789 15 1 -0.000000209 0.000000168 -0.000000005 16 16 -0.000024770 0.000021033 0.000033090 17 8 0.000025880 0.000006336 -0.000027844 18 8 -0.000006634 0.000007738 -0.000010469 19 1 0.000013309 -0.000011394 0.000009617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033090 RMS 0.000011609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048016 RMS 0.000011616 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06371 0.00171 0.00987 0.01087 0.01268 Eigenvalues --- 0.01664 0.01799 0.01930 0.01978 0.02092 Eigenvalues --- 0.02422 0.02897 0.04081 0.04416 0.04583 Eigenvalues --- 0.05044 0.06750 0.07868 0.08378 0.08540 Eigenvalues --- 0.08596 0.10196 0.10434 0.10681 0.10803 Eigenvalues --- 0.10910 0.13803 0.14711 0.14860 0.15859 Eigenvalues --- 0.17972 0.21051 0.26021 0.26410 0.26846 Eigenvalues --- 0.26903 0.27268 0.27933 0.28026 0.28079 Eigenvalues --- 0.30056 0.36912 0.37455 0.39242 0.45666 Eigenvalues --- 0.50336 0.57108 0.61398 0.72640 0.75638 Eigenvalues --- 0.77261 Eigenvectors required to have negative eigenvalues: R7 R18 D32 D5 D9 1 0.78230 -0.19026 -0.18879 0.18513 -0.16663 D7 D15 R1 R4 D34 1 0.16108 0.14838 0.14757 -0.13852 -0.13812 RFO step: Lambda0=1.195227112D-10 Lambda=-1.15073722D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065806 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66462 -0.00003 0.00000 -0.00009 -0.00009 2.66453 R2 2.62149 0.00000 0.00000 0.00003 0.00003 2.62152 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.63209 0.00003 0.00000 0.00005 0.00005 2.63214 R5 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R6 2.81135 -0.00001 0.00000 -0.00003 -0.00003 2.81132 R7 3.62411 0.00002 0.00000 0.00013 0.00013 3.62425 R8 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R9 2.80998 -0.00001 0.00000 0.00000 0.00000 2.80997 R10 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R11 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R12 2.53483 0.00000 0.00000 0.00001 0.00001 2.53484 R13 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 R14 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78065 0.00005 0.00000 0.00014 0.00014 2.78079 R19 2.69531 0.00001 0.00000 0.00004 0.00004 2.69534 A1 2.08937 -0.00001 0.00000 -0.00008 -0.00008 2.08929 A2 2.08350 0.00001 0.00000 0.00007 0.00007 2.08356 A3 2.10312 0.00001 0.00000 0.00002 0.00002 2.10313 A4 2.05867 0.00000 0.00000 0.00006 0.00006 2.05873 A5 2.10174 0.00000 0.00000 0.00001 0.00001 2.10175 A6 2.11122 0.00000 0.00000 -0.00006 -0.00006 2.11116 A7 2.08631 0.00001 0.00000 0.00018 0.00018 2.08650 A8 1.67325 0.00003 0.00000 0.00014 0.00014 1.67339 A9 2.11153 -0.00001 0.00000 -0.00021 -0.00021 2.11132 A10 1.63287 -0.00004 0.00000 -0.00056 -0.00056 1.63230 A11 2.04577 0.00001 0.00000 0.00002 0.00002 2.04579 A12 1.66803 0.00001 0.00000 0.00044 0.00044 1.66847 A13 2.01011 -0.00001 0.00000 -0.00004 -0.00004 2.01007 A14 2.10670 0.00001 0.00000 0.00005 0.00005 2.10675 A15 2.16630 0.00001 0.00000 0.00000 0.00000 2.16630 A16 2.01142 0.00000 0.00000 0.00001 0.00001 2.01144 A17 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A18 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11886 A19 2.08796 0.00001 0.00000 0.00001 0.00001 2.08797 A20 2.10219 -0.00001 0.00000 -0.00006 -0.00006 2.10213 A21 2.02903 -0.00001 0.00000 -0.00005 -0.00005 2.02899 A22 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15193 0.00000 0.00000 0.00001 0.00001 2.15194 A27 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28127 -0.00001 0.00000 -0.00021 -0.00021 2.28106 A29 2.09580 0.00003 0.00000 0.00002 0.00002 2.09581 D1 -0.02255 0.00001 0.00000 0.00017 0.00017 -0.02238 D2 -3.00294 0.00001 0.00000 0.00008 0.00008 -3.00286 D3 2.99110 0.00000 0.00000 0.00017 0.00017 2.99126 D4 0.01070 0.00000 0.00000 0.00008 0.00008 0.01078 D5 -0.49140 -0.00001 0.00000 -0.00018 -0.00018 -0.49157 D6 3.04085 0.00000 0.00000 0.00013 0.00013 3.04098 D7 2.77961 0.00000 0.00000 -0.00018 -0.00018 2.77943 D8 0.02867 0.00000 0.00000 0.00013 0.00013 0.02880 D9 0.53221 -0.00001 0.00000 -0.00044 -0.00044 0.53178 D10 -1.16888 0.00002 0.00000 0.00010 0.00010 -1.16878 D11 -2.91616 -0.00001 0.00000 -0.00047 -0.00047 -2.91663 D12 -2.77149 -0.00001 0.00000 -0.00034 -0.00034 -2.77183 D13 1.81060 0.00002 0.00000 0.00019 0.00019 1.81080 D14 0.06333 -0.00001 0.00000 -0.00038 -0.00038 0.06295 D15 -0.51252 0.00000 0.00000 0.00076 0.00076 -0.51176 D16 2.61647 0.00001 0.00000 0.00128 0.00128 2.61775 D17 1.21188 0.00001 0.00000 0.00063 0.00063 1.21250 D18 -1.94232 0.00002 0.00000 0.00115 0.00115 -1.94117 D19 2.92448 0.00000 0.00000 0.00083 0.00083 2.92532 D20 -0.22972 0.00001 0.00000 0.00136 0.00136 -0.22836 D21 1.12086 0.00001 0.00000 -0.00036 -0.00036 1.12050 D22 -0.97692 0.00000 0.00000 -0.00048 -0.00048 -0.97740 D23 -3.03297 0.00000 0.00000 -0.00047 -0.00047 -3.03344 D24 0.01344 0.00001 0.00000 -0.00074 -0.00074 0.01270 D25 3.13869 0.00001 0.00000 -0.00048 -0.00048 3.13822 D26 -3.11506 0.00000 0.00000 -0.00129 -0.00129 -3.11635 D27 0.01019 0.00001 0.00000 -0.00102 -0.00102 0.00917 D28 -3.12183 0.00000 0.00000 -0.00043 -0.00043 -3.12226 D29 0.02189 0.00000 0.00000 -0.00044 -0.00044 0.02145 D30 0.00598 0.00000 0.00000 0.00014 0.00014 0.00613 D31 -3.13349 0.00000 0.00000 0.00013 0.00014 -3.13335 D32 0.47592 0.00000 0.00000 0.00050 0.00050 0.47642 D33 -3.04043 0.00000 0.00000 0.00021 0.00021 -3.04023 D34 -2.64968 0.00000 0.00000 0.00024 0.00024 -2.64944 D35 0.11715 0.00000 0.00000 -0.00005 -0.00005 0.11710 D36 0.00776 0.00000 0.00000 -0.00028 -0.00028 0.00748 D37 3.13893 0.00000 0.00000 -0.00018 -0.00018 3.13875 D38 3.13204 0.00000 0.00000 0.00000 0.00000 3.13204 D39 -0.01998 0.00000 0.00000 0.00010 0.00010 -0.01988 D40 1.84424 0.00002 0.00000 0.00062 0.00062 1.84487 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002303 0.001800 NO RMS Displacement 0.000658 0.001200 YES Predicted change in Energy=-5.747708D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135750 -1.309085 1.575286 2 6 0 0.507684 -2.039544 0.555212 3 6 0 0.971507 -1.339539 -0.556070 4 6 0 1.413867 0.072430 -0.401570 5 6 0 0.737337 0.831993 0.683079 6 6 0 -0.263376 0.067409 1.459380 7 1 0 0.501901 -3.123881 0.569022 8 1 0 -0.631667 -1.844616 2.385406 9 1 0 -0.839275 0.632596 2.192842 10 6 0 2.367239 0.581403 -1.193773 11 6 0 1.012253 2.113641 0.967850 12 1 0 2.733939 1.595326 -1.108517 13 1 0 2.847304 0.022418 -1.984228 14 1 0 1.740600 2.703305 0.431803 15 1 0 0.518569 2.665362 1.754205 16 16 0 -1.628399 0.037329 -0.423813 17 8 0 -0.760991 -0.848740 -1.216210 18 8 0 -1.967071 1.411129 -0.603666 19 1 0 1.285061 -1.864885 -1.460247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410010 0.000000 3 C 2.402004 1.392870 0.000000 4 C 2.866680 2.489385 1.487686 0.000000 5 C 2.478412 2.883542 2.511151 1.486974 0.000000 6 C 1.387248 2.418947 2.750723 2.505255 1.479411 7 H 2.170864 1.084440 2.161073 3.462677 3.964514 8 H 1.090423 2.164654 3.387853 3.953038 3.454898 9 H 2.155562 3.411226 3.837287 3.481581 2.191996 10 C 4.184088 3.658724 2.458608 1.339984 2.498390 11 C 3.660866 4.204022 3.774711 2.490611 1.341378 12 H 4.886053 4.575640 3.467679 2.135784 2.789070 13 H 4.831319 4.021724 2.722715 2.135895 3.495983 14 H 4.574660 4.902033 4.232255 2.778986 2.138103 15 H 4.031919 4.855290 4.645617 3.488871 2.134576 16 S 2.835000 3.136039 2.944957 3.042550 2.730093 17 O 2.897464 2.483040 1.917869 2.498440 2.945700 18 O 3.937148 4.401654 4.025380 3.641936 3.050399 19 H 3.397363 2.167232 1.091715 2.211466 3.488123 6 7 8 9 10 6 C 0.000000 7 H 3.400399 0.000000 8 H 2.156155 2.494142 0.000000 9 H 1.090442 4.306584 2.493344 0.000000 10 C 3.771412 4.507334 5.262084 4.664067 0.000000 11 C 2.460872 5.277419 4.514392 2.668755 2.975962 12 H 4.232318 5.483342 5.947100 4.959201 1.081562 13 H 4.640774 4.681793 5.889206 5.604560 1.080623 14 H 3.466955 5.958967 5.488880 3.747646 2.745476 15 H 2.729051 5.909337 4.696952 2.483602 4.055988 16 S 2.326072 3.939181 3.525181 2.797131 4.105360 17 O 2.871539 3.155665 3.739002 3.717812 3.439715 18 O 2.994048 5.295029 4.617113 3.114241 4.452294 19 H 3.828269 2.513233 4.296894 4.908694 2.688205 11 12 13 14 15 11 C 0.000000 12 H 2.746662 0.000000 13 H 4.056524 1.803819 0.000000 14 H 1.079602 2.141710 3.774805 0.000000 15 H 1.080035 3.774655 5.136540 1.800985 0.000000 16 S 3.636047 4.682538 4.739940 4.380600 4.032344 17 O 4.085365 4.266098 3.790588 4.646603 4.775935 18 O 3.440866 4.731627 5.197373 4.060633 3.648433 19 H 4.668913 3.767761 2.505408 4.965453 5.607438 16 17 18 19 16 S 0.000000 17 O 1.471532 0.000000 18 O 1.426315 2.633790 0.000000 19 H 3.630546 2.297485 4.694930 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217169 1.282836 1.585617 2 6 0 -0.394412 2.055825 0.577359 3 6 0 -0.903766 1.391697 -0.536004 4 6 0 -1.419665 0.003983 -0.390027 5 6 0 -0.776077 -0.800420 0.682271 6 6 0 0.270172 -0.097394 1.456721 7 1 0 -0.330616 3.138140 0.600513 8 1 0 0.747395 1.783761 2.396145 9 1 0 0.820869 -0.699144 2.180388 10 6 0 -2.405118 -0.446187 -1.178561 11 6 0 -1.116782 -2.068119 0.958231 12 1 0 -2.824757 -1.439842 -1.099010 13 1 0 -2.860903 0.144778 -1.960076 14 1 0 -1.879815 -2.613195 0.423241 15 1 0 -0.647042 -2.652519 1.735596 16 16 0 1.619862 -0.123024 -0.437558 17 8 0 0.794752 0.815221 -1.214924 18 8 0 1.883240 -1.511239 -0.632149 19 1 0 -1.195983 1.941225 -1.432926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954144 1.1016812 0.9365035 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 349.5557609919 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:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000269 -0.000013 -0.000140 Ang= 0.03 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) = 0.953540257240E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.0003 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 -0.000001939 -0.000000530 -0.000000377 2 6 -0.000001257 -0.000001155 -0.000002116 3 6 0.000004042 -0.000003124 0.000002092 4 6 -0.000000675 0.000001151 -0.000000688 5 6 0.000000800 0.000001678 -0.000000615 6 6 0.000000935 0.000004255 0.000000222 7 1 0.000000744 -0.000000070 0.000000344 8 1 0.000000321 -0.000000024 0.000000050 9 1 -0.000001081 -0.000000043 -0.000000308 10 6 0.000000992 -0.000000222 0.000001690 11 6 0.000000003 -0.000000406 -0.000000323 12 1 0.000000291 -0.000000247 0.000000178 13 1 -0.000000214 0.000000063 -0.000000169 14 1 -0.000000230 0.000000054 -0.000000141 15 1 0.000000083 -0.000000013 0.000000062 16 16 -0.000000925 -0.000001795 0.000000478 17 8 -0.000000712 0.000000918 -0.000000470 18 8 0.000001161 -0.000001701 0.000001579 19 1 -0.000002339 0.000001211 -0.000001485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004255 RMS 0.000001294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006779 RMS 0.000001752 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06909 0.00186 0.01026 0.01083 0.01284 Eigenvalues --- 0.01658 0.01786 0.01930 0.01969 0.02090 Eigenvalues --- 0.02436 0.02897 0.04066 0.04417 0.04580 Eigenvalues --- 0.05110 0.06746 0.07865 0.08473 0.08548 Eigenvalues --- 0.08596 0.10196 0.10434 0.10681 0.10803 Eigenvalues --- 0.10910 0.13806 0.14722 0.14861 0.15866 Eigenvalues --- 0.17975 0.21270 0.26021 0.26416 0.26846 Eigenvalues --- 0.26903 0.27269 0.27933 0.28028 0.28085 Eigenvalues --- 0.30136 0.36915 0.37452 0.39248 0.45665 Eigenvalues --- 0.50337 0.57118 0.61424 0.72633 0.75638 Eigenvalues --- 0.77262 Eigenvectors required to have negative eigenvalues: R7 R18 D32 D5 D9 1 0.77880 -0.19679 -0.19227 0.18585 -0.16813 D7 R1 D15 R4 D34 1 0.16112 0.15182 0.14720 -0.14279 -0.14120 RFO step: Lambda0=9.846658211D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022465 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 2.66453 0.00000 0.00000 0.00000 0.00000 2.66454 R2 2.62152 0.00000 0.00000 0.00000 0.00000 2.62152 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R5 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R6 2.81132 0.00000 0.00000 0.00001 0.00001 2.81133 R7 3.62425 0.00000 0.00000 -0.00002 -0.00002 3.62422 R8 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R9 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R10 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R11 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R12 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R14 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78079 0.00000 0.00000 0.00000 0.00000 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A3 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A4 2.05873 0.00000 0.00000 -0.00001 -0.00001 2.05872 A5 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A6 2.11116 0.00000 0.00000 0.00001 0.00001 2.11117 A7 2.08650 0.00000 0.00000 -0.00003 -0.00003 2.08646 A8 1.67339 -0.00001 0.00000 0.00001 0.00001 1.67340 A9 2.11132 0.00000 0.00000 0.00002 0.00002 2.11134 A10 1.63230 0.00000 0.00000 0.00005 0.00005 1.63236 A11 2.04579 0.00000 0.00000 0.00001 0.00001 2.04579 A12 1.66847 0.00000 0.00000 -0.00006 -0.00006 1.66841 A13 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A14 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A15 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A16 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A17 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A18 2.11886 0.00000 0.00000 0.00001 0.00001 2.11887 A19 2.08797 0.00000 0.00000 0.00002 0.00002 2.08798 A20 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A21 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28106 0.00000 0.00000 0.00003 0.00003 2.28109 A29 2.09581 -0.00001 0.00000 0.00002 0.00002 2.09583 D1 -0.02238 0.00000 0.00000 0.00004 0.00004 -0.02234 D2 -3.00286 0.00000 0.00000 0.00003 0.00003 -3.00283 D3 2.99126 0.00000 0.00000 0.00003 0.00003 2.99130 D4 0.01078 0.00000 0.00000 0.00003 0.00003 0.01081 D5 -0.49157 0.00000 0.00000 0.00002 0.00002 -0.49155 D6 3.04098 0.00000 0.00000 -0.00003 -0.00003 3.04095 D7 2.77943 0.00000 0.00000 0.00003 0.00003 2.77946 D8 0.02880 0.00000 0.00000 -0.00003 -0.00003 0.02877 D9 0.53178 0.00000 0.00000 0.00005 0.00005 0.53182 D10 -1.16878 0.00000 0.00000 -0.00001 -0.00001 -1.16879 D11 -2.91663 0.00000 0.00000 0.00005 0.00005 -2.91658 D12 -2.77183 0.00000 0.00000 0.00006 0.00006 -2.77178 D13 1.81080 0.00000 0.00000 -0.00001 -0.00001 1.81079 D14 0.06295 0.00000 0.00000 0.00005 0.00005 0.06300 D15 -0.51176 0.00000 0.00000 -0.00021 -0.00021 -0.51197 D16 2.61775 0.00000 0.00000 -0.00029 -0.00029 2.61746 D17 1.21250 0.00000 0.00000 -0.00017 -0.00017 1.21233 D18 -1.94117 0.00000 0.00000 -0.00025 -0.00025 -1.94143 D19 2.92532 0.00000 0.00000 -0.00021 -0.00021 2.92510 D20 -0.22836 0.00000 0.00000 -0.00029 -0.00029 -0.22865 D21 1.12050 0.00000 0.00000 -0.00013 -0.00013 1.12037 D22 -0.97740 0.00000 0.00000 -0.00011 -0.00011 -0.97750 D23 -3.03344 0.00000 0.00000 -0.00011 -0.00011 -3.03355 D24 0.01270 0.00000 0.00000 0.00026 0.00026 0.01296 D25 3.13822 0.00000 0.00000 0.00028 0.00028 3.13850 D26 -3.11635 0.00000 0.00000 0.00035 0.00035 -3.11600 D27 0.00917 0.00000 0.00000 0.00036 0.00036 0.00954 D28 -3.12226 0.00000 0.00000 0.00008 0.00008 -3.12218 D29 0.02145 0.00000 0.00000 0.00008 0.00008 0.02153 D30 0.00613 0.00000 0.00000 -0.00001 -0.00001 0.00612 D31 -3.13335 0.00000 0.00000 -0.00001 -0.00001 -3.13336 D32 0.47642 0.00000 0.00000 -0.00018 -0.00018 0.47624 D33 -3.04023 0.00000 0.00000 -0.00013 -0.00013 -3.04036 D34 -2.64944 0.00000 0.00000 -0.00020 -0.00020 -2.64964 D35 0.11710 0.00000 0.00000 -0.00015 -0.00015 0.11695 D36 0.00748 0.00000 0.00000 0.00001 0.00001 0.00750 D37 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D38 3.13204 0.00000 0.00000 0.00003 0.00003 3.13208 D39 -0.01988 0.00000 0.00000 0.00002 0.00002 -0.01985 D40 1.84487 0.00000 0.00000 0.00009 0.00009 1.84496 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000715 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-1.574165D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3872 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0844 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4877 -DE/DX = 0.0 ! ! R7 R(3,17) 1.9179 -DE/DX = 0.0 ! ! R8 R(3,19) 1.0917 -DE/DX = 0.0 ! ! R9 R(4,5) 1.487 -DE/DX = 0.0 ! ! R10 R(4,10) 1.34 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4794 -DE/DX = 0.0 ! ! R12 R(5,11) 1.3414 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0904 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0816 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0806 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0796 -DE/DX = 0.0 ! ! R17 R(11,15) 1.08 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4715 -DE/DX = 0.0 ! ! R19 R(16,18) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7076 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.3795 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.5007 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9564 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4215 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.9607 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5474 -DE/DX = 0.0 ! ! A8 A(2,3,17) 95.8784 -DE/DX = 0.0 ! ! A9 A(2,3,19) 120.9696 -DE/DX = 0.0 ! ! A10 A(4,3,17) 93.5242 -DE/DX = 0.0 ! ! A11 A(4,3,19) 117.215 -DE/DX = 0.0 ! ! A12 A(17,3,19) 95.5965 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1685 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.7079 -DE/DX = 0.0 ! ! A15 A(5,4,10) 124.1196 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.2469 -DE/DX = 0.0 ! ! A17 A(4,5,11) 123.3447 -DE/DX = 0.0 ! ! A18 A(6,5,11) 121.4018 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.6316 -DE/DX = 0.0 ! ! A20 A(1,6,9) 120.443 -DE/DX = 0.0 ! ! A21 A(5,6,9) 116.2523 -DE/DX = 0.0 ! ! A22 A(4,10,12) 123.4152 -DE/DX = 0.0 ! ! A23 A(4,10,13) 123.5075 -DE/DX = 0.0 ! ! A24 A(12,10,13) 113.0772 -DE/DX = 0.0 ! ! A25 A(5,11,14) 123.6917 -DE/DX = 0.0 ! ! A26 A(5,11,15) 123.2969 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.0091 -DE/DX = 0.0 ! ! A28 A(17,16,18) 130.6951 -DE/DX = 0.0 ! ! A29 A(3,17,16) 120.0813 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.2821 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -172.0514 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 171.3868 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 0.6176 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -28.1651 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 174.2354 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 159.2495 -DE/DX = 0.0 ! ! D8 D(8,1,6,9) 1.6499 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 30.4686 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -66.9661 -DE/DX = 0.0 ! ! D11 D(1,2,3,19) -167.1103 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -158.8143 -DE/DX = 0.0 ! ! D13 D(7,2,3,17) 103.751 -DE/DX = 0.0 ! ! D14 D(7,2,3,19) 3.6068 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -29.3216 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 149.9862 -DE/DX = 0.0 ! ! D17 D(17,3,4,5) 69.4712 -DE/DX = 0.0 ! ! D18 D(17,3,4,10) -111.221 -DE/DX = 0.0 ! ! D19 D(19,3,4,5) 167.6082 -DE/DX = 0.0 ! ! D20 D(19,3,4,10) -13.084 -DE/DX = 0.0 ! ! D21 D(2,3,17,16) 64.1999 -DE/DX = 0.0 ! ! D22 D(4,3,17,16) -56.0008 -DE/DX = 0.0 ! ! D23 D(19,3,17,16) -173.8034 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 0.7274 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.8066 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -178.5536 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 0.5256 -DE/DX = 0.0 ! ! D28 D(3,4,10,12) -178.892 -DE/DX = 0.0 ! ! D29 D(3,4,10,13) 1.2291 -DE/DX = 0.0 ! ! D30 D(5,4,10,12) 0.3511 -DE/DX = 0.0 ! ! D31 D(5,4,10,13) -179.5278 -DE/DX = 0.0 ! ! D32 D(4,5,6,1) 27.297 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) -174.1921 -DE/DX = 0.0 ! ! D34 D(11,5,6,1) -151.8018 -DE/DX = 0.0 ! ! D35 D(11,5,6,9) 6.7091 -DE/DX = 0.0 ! ! D36 D(4,5,11,14) 0.4287 -DE/DX = 0.0 ! ! D37 D(4,5,11,15) 179.8369 -DE/DX = 0.0 ! ! D38 D(6,5,11,14) 179.4529 -DE/DX = 0.0 ! ! D39 D(6,5,11,15) -1.1389 -DE/DX = 0.0 ! ! D40 D(18,16,17,3) 105.703 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135750 -1.309085 1.575286 2 6 0 0.507684 -2.039544 0.555212 3 6 0 0.971507 -1.339539 -0.556070 4 6 0 1.413867 0.072430 -0.401570 5 6 0 0.737337 0.831993 0.683079 6 6 0 -0.263376 0.067409 1.459380 7 1 0 0.501901 -3.123881 0.569022 8 1 0 -0.631667 -1.844616 2.385406 9 1 0 -0.839275 0.632596 2.192842 10 6 0 2.367239 0.581403 -1.193773 11 6 0 1.012253 2.113641 0.967850 12 1 0 2.733939 1.595326 -1.108517 13 1 0 2.847304 0.022418 -1.984228 14 1 0 1.740600 2.703305 0.431803 15 1 0 0.518569 2.665362 1.754205 16 16 0 -1.628399 0.037329 -0.423813 17 8 0 -0.760991 -0.848740 -1.216210 18 8 0 -1.967071 1.411129 -0.603666 19 1 0 1.285061 -1.864885 -1.460247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410010 0.000000 3 C 2.402004 1.392870 0.000000 4 C 2.866680 2.489385 1.487686 0.000000 5 C 2.478412 2.883542 2.511151 1.486974 0.000000 6 C 1.387248 2.418947 2.750723 2.505255 1.479411 7 H 2.170864 1.084440 2.161073 3.462677 3.964514 8 H 1.090423 2.164654 3.387853 3.953038 3.454898 9 H 2.155562 3.411226 3.837287 3.481581 2.191996 10 C 4.184088 3.658724 2.458608 1.339984 2.498390 11 C 3.660866 4.204022 3.774711 2.490611 1.341378 12 H 4.886053 4.575640 3.467679 2.135784 2.789070 13 H 4.831319 4.021724 2.722715 2.135895 3.495983 14 H 4.574660 4.902033 4.232255 2.778986 2.138103 15 H 4.031919 4.855290 4.645617 3.488871 2.134576 16 S 2.835000 3.136039 2.944957 3.042550 2.730093 17 O 2.897464 2.483040 1.917869 2.498440 2.945700 18 O 3.937148 4.401654 4.025380 3.641936 3.050399 19 H 3.397363 2.167232 1.091715 2.211466 3.488123 6 7 8 9 10 6 C 0.000000 7 H 3.400399 0.000000 8 H 2.156155 2.494142 0.000000 9 H 1.090442 4.306584 2.493344 0.000000 10 C 3.771412 4.507334 5.262084 4.664067 0.000000 11 C 2.460872 5.277419 4.514392 2.668755 2.975962 12 H 4.232318 5.483342 5.947100 4.959201 1.081562 13 H 4.640774 4.681793 5.889206 5.604560 1.080623 14 H 3.466955 5.958967 5.488880 3.747646 2.745476 15 H 2.729051 5.909337 4.696952 2.483602 4.055988 16 S 2.326072 3.939181 3.525181 2.797131 4.105360 17 O 2.871539 3.155665 3.739002 3.717812 3.439715 18 O 2.994048 5.295029 4.617113 3.114241 4.452294 19 H 3.828269 2.513233 4.296894 4.908694 2.688205 11 12 13 14 15 11 C 0.000000 12 H 2.746662 0.000000 13 H 4.056524 1.803819 0.000000 14 H 1.079602 2.141710 3.774805 0.000000 15 H 1.080035 3.774655 5.136540 1.800985 0.000000 16 S 3.636047 4.682538 4.739940 4.380600 4.032344 17 O 4.085365 4.266098 3.790588 4.646603 4.775935 18 O 3.440866 4.731627 5.197373 4.060633 3.648433 19 H 4.668913 3.767761 2.505408 4.965453 5.607438 16 17 18 19 16 S 0.000000 17 O 1.471532 0.000000 18 O 1.426315 2.633790 0.000000 19 H 3.630546 2.297485 4.694930 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217169 1.282836 1.585617 2 6 0 -0.394412 2.055825 0.577359 3 6 0 -0.903766 1.391697 -0.536004 4 6 0 -1.419665 0.003983 -0.390027 5 6 0 -0.776077 -0.800420 0.682271 6 6 0 0.270172 -0.097394 1.456721 7 1 0 -0.330616 3.138140 0.600513 8 1 0 0.747395 1.783761 2.396145 9 1 0 0.820869 -0.699144 2.180388 10 6 0 -2.405118 -0.446187 -1.178561 11 6 0 -1.116782 -2.068119 0.958231 12 1 0 -2.824757 -1.439842 -1.099010 13 1 0 -2.860903 0.144778 -1.960076 14 1 0 -1.879815 -2.613195 0.423241 15 1 0 -0.647042 -2.652519 1.735596 16 16 0 1.619862 -0.123024 -0.437558 17 8 0 0.794752 0.815221 -1.214924 18 8 0 1.883240 -1.511239 -0.632149 19 1 0 -1.195983 1.941225 -1.432926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954144 1.1016812 0.9365035 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29770 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.09749 -0.28306 -0.16292 0.39603 -0.11293 2 1PX -0.00429 0.03996 0.03123 -0.01927 -0.03163 3 1PY -0.03262 0.04338 0.03445 0.00730 0.12226 4 1PZ -0.03771 0.08730 0.03375 -0.06431 -0.04834 5 2 C 1S 0.07804 -0.28543 -0.14942 0.33856 0.18682 6 1PX 0.00906 -0.00758 0.01284 0.05064 -0.06063 7 1PY -0.04381 0.11364 0.05611 -0.06452 -0.01345 8 1PZ -0.00471 0.01953 -0.00359 0.05452 -0.11476 9 3 C 1S 0.08535 -0.30690 -0.16302 0.07350 0.37938 10 1PX 0.02478 -0.03349 0.03790 0.08471 -0.03942 11 1PY -0.03189 0.05140 0.02827 0.11765 -0.01501 12 1PZ 0.02667 -0.07936 -0.05411 0.10505 0.00061 13 4 C 1S 0.09645 -0.29672 -0.24427 -0.34325 0.25807 14 1PX 0.03862 -0.04826 0.00091 0.09984 -0.08176 15 1PY 0.00441 -0.03579 0.00904 0.13127 0.13769 16 1PZ 0.01846 -0.03499 -0.02842 0.05447 -0.14815 17 5 C 1S 0.12208 -0.26234 -0.25374 -0.26368 -0.35630 18 1PX 0.03358 -0.00493 0.00987 0.11116 -0.06792 19 1PY 0.03009 -0.07158 -0.01764 0.11334 0.12599 20 1PZ -0.01255 0.01808 0.00648 0.07667 -0.13455 21 6 C 1S 0.13613 -0.25193 -0.18784 0.16745 -0.33900 22 1PX -0.00151 0.06305 0.05363 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1PY 0.15823 0.10307 -0.05338 -0.10342 0.22551 24 1PZ 0.07081 0.06083 0.16307 -0.06813 0.08528 25 7 H 1S -0.11858 0.19702 -0.04710 0.08135 -0.18727 26 8 H 1S 0.15837 0.17143 -0.00711 -0.11079 0.18938 27 9 H 1S 0.11424 -0.11201 0.24349 0.04735 -0.06642 28 10 C 1S 0.37685 0.25398 0.17505 0.10572 -0.22437 29 1PX 0.01631 -0.06091 -0.11024 -0.06738 0.15778 30 1PY 0.00807 -0.06977 0.04452 -0.01533 0.12660 31 1PZ 0.01200 -0.02090 -0.14255 -0.05518 0.09120 32 11 C 1S -0.31330 0.32632 0.18664 -0.00417 0.24493 33 1PX -0.01843 -0.05540 0.03900 0.02796 -0.09312 34 1PY -0.03381 -0.06700 -0.13312 -0.01891 -0.20259 35 1PZ 0.00026 -0.01790 0.10707 0.02075 0.00351 36 12 H 1S 0.16067 0.17273 0.08385 0.07089 -0.19840 37 13 H 1S 0.16671 0.11900 0.18435 0.08557 -0.14790 38 14 H 1S -0.12193 0.20297 0.08704 -0.00997 0.20651 39 15 H 1S -0.13801 0.15016 0.18450 0.01922 0.16159 40 16 S 1S 0.04862 -0.00909 -0.07792 0.48627 0.16512 41 1PX -0.00663 0.04609 0.00324 -0.00171 0.02102 42 1PY 0.02471 0.02004 -0.01871 0.05945 0.01557 43 1PZ 0.02892 -0.06763 0.04456 0.06961 -0.00787 44 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 45 1D+1 -0.00058 0.00780 -0.00486 -0.00259 0.00358 46 1D-1 -0.00380 -0.00578 0.00430 -0.00638 0.00474 47 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 48 1D-2 0.00062 -0.00757 0.00102 0.00606 -0.00179 49 17 O 1S -0.05034 0.05064 0.13597 -0.46264 -0.15589 50 1PX 0.06763 0.08123 -0.09720 0.18361 0.01977 51 1PY -0.04202 0.00061 0.08559 -0.16089 -0.08155 52 1PZ -0.00739 -0.02127 -0.03069 0.16085 0.04601 53 18 O 1S -0.05659 0.04160 0.08322 -0.46898 -0.14907 54 1PX 0.00089 0.01636 0.00747 -0.04835 -0.00598 55 1PY 0.00395 0.00394 -0.03588 0.22339 0.09510 56 1PZ 0.00642 -0.01891 0.01488 0.05225 0.00176 57 19 H 1S -0.14881 -0.07830 0.24036 0.01710 0.07499 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 1 1 C 1S 0.02568 -0.00256 0.16631 0.06191 0.01402 2 1PX 0.13848 -0.17868 0.07025 -0.10988 -0.13509 3 1PY 0.20485 0.20128 0.15755 -0.16876 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 S 0.000000 17 O 0.000000 18 O 0.000000 19 H 0.856829 Mulliken charges: 1 1 C -0.005665 2 C -0.339779 3 C 0.122745 4 C -0.021855 5 C 0.069573 6 C -0.345800 7 H 0.166724 8 H 0.136607 9 H 0.167764 10 C -0.319865 11 C -0.358014 12 H 0.161126 13 H 0.156597 14 H 0.158951 15 H 0.161015 16 S 1.169953 17 O -0.610831 18 O -0.612419 19 H 0.143171 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130943 2 C -0.173055 3 C 0.265917 4 C -0.021855 5 C 0.069573 6 C -0.178036 10 C -0.002142 11 C -0.038048 16 S 1.169953 17 O -0.610831 18 O -0.612419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6155 Y= 1.0777 Z= 1.4842 Tot= 1.9347 N-N= 3.495557609919D+02 E-N=-6.274453793399D+02 KE=-3.453929069247D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168410 -0.927402 2 O -1.107195 -1.027396 3 O -1.071307 -0.931016 4 O -1.014353 -1.021958 5 O -0.990057 -1.003304 6 O -0.899025 -0.909160 7 O -0.848099 -0.862475 8 O -0.772123 -0.773505 9 O -0.748550 -0.638210 10 O -0.716586 -0.719274 11 O -0.633577 -0.629359 12 O -0.607320 -0.580557 13 O -0.601198 -0.604286 14 O -0.586708 -0.497754 15 O -0.546543 -0.405672 16 O -0.539328 -0.464974 17 O -0.525065 -0.511756 18 O -0.518666 -0.434577 19 O -0.510341 -0.528877 20 O -0.490992 -0.485153 21 O -0.471884 -0.380349 22 O -0.454004 -0.435143 23 O -0.443486 -0.394779 24 O -0.433309 -0.382262 25 O -0.426180 -0.355305 26 O -0.402673 -0.386097 27 O -0.369117 -0.361200 28 O -0.350110 -0.281335 29 O -0.307684 -0.336512 30 V -0.030768 -0.281996 31 V -0.015050 -0.177745 32 V 0.022354 -0.140852 33 V 0.028396 -0.244976 34 V 0.044691 -0.247389 35 V 0.084179 -0.212001 36 V 0.101583 -0.068034 37 V 0.133937 -0.221186 38 V 0.138734 -0.224531 39 V 0.152073 -0.239699 40 V 0.166334 -0.180797 41 V 0.173052 -0.214221 42 V 0.188410 -0.249073 43 V 0.195936 -0.212922 44 V 0.208030 -0.210114 45 V 0.209867 -0.233967 46 V 0.211691 -0.217185 47 V 0.214690 -0.225429 48 V 0.219738 -0.241872 49 V 0.222779 -0.243511 50 V 0.227005 -0.244668 51 V 0.228416 -0.232245 52 V 0.238944 -0.253143 53 V 0.275039 -0.067955 54 V 0.285024 -0.126672 55 V 0.290424 -0.107165 56 V 0.297705 -0.108781 57 V 0.326587 -0.045360 Total kinetic energy from orbitals=-3.453929069247D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|WM1415|15-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.1357501737 ,-1.3090848001,1.5752858791|C,0.5076835723,-2.0395438871,0.555212096|C ,0.9715072426,-1.3395392928,-0.5560697991|C,1.4138669593,0.0724304696, -0.4015699624|C,0.7373365872,0.8319927574,0.6830792549|C,-0.2633756051 ,0.0674089818,1.4593801665|H,0.5019013129,-3.123880693,0.569022024|H,- 0.631666864,-1.8446164131,2.3854058722|H,-0.8392751263,0.632596141,2.1 928421659|C,2.3672393377,0.5814034878,-1.1937729265|C,1.0122526213,2.1 136405681,0.967849834|H,2.7339385945,1.5953260573,-1.108516892|H,2.847 3040174,0.0224176102,-1.984227503|H,1.7405997132,2.7033045273,0.431802 6242|H,0.5185686603,2.6653620346,1.7542053484|S,-1.6283990702,0.037328 5449,-0.4238129737|O,-0.7609913321,-0.8487397811,-1.2162104324|O,-1.96 70714228,1.4111290655,-0.60366582|H,1.2850609756,-1.8648853782,-1.4602 469561||Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=8.555e-00 9|RMSF=1.294e-006|Dipole=0.2693389,-0.4155116,0.5781104|PG=C01 [X(C8H8 O2S1)]||@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 19:11:03 2017. 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:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1357501737,-1.3090848001,1.5752858791 C,0,0.5076835723,-2.0395438871,0.555212096 C,0,0.9715072426,-1.3395392928,-0.5560697991 C,0,1.4138669593,0.0724304696,-0.4015699624 C,0,0.7373365872,0.8319927574,0.6830792549 C,0,-0.2633756051,0.0674089818,1.4593801665 H,0,0.5019013129,-3.123880693,0.569022024 H,0,-0.631666864,-1.8446164131,2.3854058722 H,0,-0.8392751263,0.632596141,2.1928421659 C,0,2.3672393377,0.5814034878,-1.1937729265 C,0,1.0122526213,2.1136405681,0.967849834 H,0,2.7339385945,1.5953260573,-1.108516892 H,0,2.8473040174,0.0224176102,-1.984227503 H,0,1.7405997132,2.7033045273,0.4318026242 H,0,0.5185686603,2.6653620346,1.7542053484 S,0,-1.6283990702,0.0373285449,-0.4238129737 O,0,-0.7609913321,-0.8487397811,-1.2162104324 O,0,-1.9670714228,1.4111290655,-0.60366582 H,0,1.2850609756,-1.8648853782,-1.4602469561 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3872 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0844 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4877 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.9179 calculate D2E/DX2 analytically ! ! R8 R(3,19) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.487 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.34 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4794 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0816 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0806 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.08 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7076 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.3795 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.5007 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9564 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4215 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 120.9607 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5474 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 95.8784 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 120.9696 calculate D2E/DX2 analytically ! ! A10 A(4,3,17) 93.5242 calculate D2E/DX2 analytically ! ! A11 A(4,3,19) 117.215 calculate D2E/DX2 analytically ! ! A12 A(17,3,19) 95.5965 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.1685 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.7079 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 124.1196 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.2469 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 123.3447 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 121.4018 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.6316 calculate D2E/DX2 analytically ! ! A20 A(1,6,9) 120.443 calculate D2E/DX2 analytically ! ! A21 A(5,6,9) 116.2523 calculate D2E/DX2 analytically ! ! A22 A(4,10,12) 123.4152 calculate D2E/DX2 analytically ! ! A23 A(4,10,13) 123.5075 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 113.0772 calculate D2E/DX2 analytically ! ! A25 A(5,11,14) 123.6917 calculate D2E/DX2 analytically ! ! A26 A(5,11,15) 123.2969 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.0091 calculate D2E/DX2 analytically ! ! A28 A(17,16,18) 130.6951 calculate D2E/DX2 analytically ! ! A29 A(3,17,16) 120.0813 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.2821 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -172.0514 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 171.3868 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) 0.6176 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -28.1651 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,9) 174.2354 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 159.2495 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,9) 1.6499 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 30.4686 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -66.9661 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,19) -167.1103 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -158.8143 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,17) 103.751 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,19) 3.6068 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -29.3216 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 149.9862 calculate D2E/DX2 analytically ! ! D17 D(17,3,4,5) 69.4712 calculate D2E/DX2 analytically ! ! D18 D(17,3,4,10) -111.221 calculate D2E/DX2 analytically ! ! D19 D(19,3,4,5) 167.6082 calculate D2E/DX2 analytically ! ! D20 D(19,3,4,10) -13.084 calculate D2E/DX2 analytically ! ! D21 D(2,3,17,16) 64.1999 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,16) -56.0008 calculate D2E/DX2 analytically ! ! D23 D(19,3,17,16) -173.8034 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 0.7274 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) 179.8066 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -178.5536 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 0.5256 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,12) -178.892 calculate D2E/DX2 analytically ! ! D29 D(3,4,10,13) 1.2291 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,12) 0.3511 calculate D2E/DX2 analytically ! ! D31 D(5,4,10,13) -179.5278 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,1) 27.297 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,9) -174.1921 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,1) -151.8018 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,9) 6.7091 calculate D2E/DX2 analytically ! ! D36 D(4,5,11,14) 0.4287 calculate D2E/DX2 analytically ! ! D37 D(4,5,11,15) 179.8369 calculate D2E/DX2 analytically ! ! D38 D(6,5,11,14) 179.4529 calculate D2E/DX2 analytically ! ! D39 D(6,5,11,15) -1.1389 calculate D2E/DX2 analytically ! ! D40 D(18,16,17,3) 105.703 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135750 -1.309085 1.575286 2 6 0 0.507684 -2.039544 0.555212 3 6 0 0.971507 -1.339539 -0.556070 4 6 0 1.413867 0.072430 -0.401570 5 6 0 0.737337 0.831993 0.683079 6 6 0 -0.263376 0.067409 1.459380 7 1 0 0.501901 -3.123881 0.569022 8 1 0 -0.631667 -1.844616 2.385406 9 1 0 -0.839275 0.632596 2.192842 10 6 0 2.367239 0.581403 -1.193773 11 6 0 1.012253 2.113641 0.967850 12 1 0 2.733939 1.595326 -1.108517 13 1 0 2.847304 0.022418 -1.984228 14 1 0 1.740600 2.703305 0.431803 15 1 0 0.518569 2.665362 1.754205 16 16 0 -1.628399 0.037329 -0.423813 17 8 0 -0.760991 -0.848740 -1.216210 18 8 0 -1.967071 1.411129 -0.603666 19 1 0 1.285061 -1.864885 -1.460247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410010 0.000000 3 C 2.402004 1.392870 0.000000 4 C 2.866680 2.489385 1.487686 0.000000 5 C 2.478412 2.883542 2.511151 1.486974 0.000000 6 C 1.387248 2.418947 2.750723 2.505255 1.479411 7 H 2.170864 1.084440 2.161073 3.462677 3.964514 8 H 1.090423 2.164654 3.387853 3.953038 3.454898 9 H 2.155562 3.411226 3.837287 3.481581 2.191996 10 C 4.184088 3.658724 2.458608 1.339984 2.498390 11 C 3.660866 4.204022 3.774711 2.490611 1.341378 12 H 4.886053 4.575640 3.467679 2.135784 2.789070 13 H 4.831319 4.021724 2.722715 2.135895 3.495983 14 H 4.574660 4.902033 4.232255 2.778986 2.138103 15 H 4.031919 4.855290 4.645617 3.488871 2.134576 16 S 2.835000 3.136039 2.944957 3.042550 2.730093 17 O 2.897464 2.483040 1.917869 2.498440 2.945700 18 O 3.937148 4.401654 4.025380 3.641936 3.050399 19 H 3.397363 2.167232 1.091715 2.211466 3.488123 6 7 8 9 10 6 C 0.000000 7 H 3.400399 0.000000 8 H 2.156155 2.494142 0.000000 9 H 1.090442 4.306584 2.493344 0.000000 10 C 3.771412 4.507334 5.262084 4.664067 0.000000 11 C 2.460872 5.277419 4.514392 2.668755 2.975962 12 H 4.232318 5.483342 5.947100 4.959201 1.081562 13 H 4.640774 4.681793 5.889206 5.604560 1.080623 14 H 3.466955 5.958967 5.488880 3.747646 2.745476 15 H 2.729051 5.909337 4.696952 2.483602 4.055988 16 S 2.326072 3.939181 3.525181 2.797131 4.105360 17 O 2.871539 3.155665 3.739002 3.717812 3.439715 18 O 2.994048 5.295029 4.617113 3.114241 4.452294 19 H 3.828269 2.513233 4.296894 4.908694 2.688205 11 12 13 14 15 11 C 0.000000 12 H 2.746662 0.000000 13 H 4.056524 1.803819 0.000000 14 H 1.079602 2.141710 3.774805 0.000000 15 H 1.080035 3.774655 5.136540 1.800985 0.000000 16 S 3.636047 4.682538 4.739940 4.380600 4.032344 17 O 4.085365 4.266098 3.790588 4.646603 4.775935 18 O 3.440866 4.731627 5.197373 4.060633 3.648433 19 H 4.668913 3.767761 2.505408 4.965453 5.607438 16 17 18 19 16 S 0.000000 17 O 1.471532 0.000000 18 O 1.426315 2.633790 0.000000 19 H 3.630546 2.297485 4.694930 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217169 1.282836 1.585617 2 6 0 -0.394412 2.055825 0.577359 3 6 0 -0.903766 1.391697 -0.536004 4 6 0 -1.419665 0.003983 -0.390027 5 6 0 -0.776077 -0.800420 0.682271 6 6 0 0.270172 -0.097394 1.456721 7 1 0 -0.330616 3.138140 0.600513 8 1 0 0.747395 1.783761 2.396145 9 1 0 0.820869 -0.699144 2.180388 10 6 0 -2.405118 -0.446187 -1.178561 11 6 0 -1.116782 -2.068119 0.958231 12 1 0 -2.824757 -1.439842 -1.099010 13 1 0 -2.860903 0.144778 -1.960076 14 1 0 -1.879815 -2.613195 0.423241 15 1 0 -0.647042 -2.652519 1.735596 16 16 0 1.619862 -0.123024 -0.437558 17 8 0 0.794752 0.815221 -1.214924 18 8 0 1.883240 -1.511239 -0.632149 19 1 0 -1.195983 1.941225 -1.432926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954144 1.1016812 0.9365035 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.410389928564 2.424208277391 2.996381838258 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.745329808503 3.884946975395 1.091050284622 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 -1.707870653753 2.629926456314 -1.012901366754 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 -2.682777263413 0.007526890549 -0.737043816844 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 -1.466573763971 -1.512574591958 1.289306093852 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 0.510551875043 -0.184047799826 2.752803458513 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 -0.624773458331 5.930224767214 1.134805701637 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 1.412371799406 3.370819553894 4.528058584829 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 1.551217317533 -1.321189803329 4.120336134953 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 -4.545014793989 -0.843170999103 -2.227157375148 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 -2.110412088244 -3.908178830875 1.810793291434 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 -5.338017703045 -2.720907192079 -2.076828301379 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 -5.406323661309 0.273590424899 -3.704007655669 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 -3.552334930581 -4.938222278788 0.799810200149 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 H15 Shell 15 S 6 bf 39 - 39 -1.222732374017 -5.012534800433 3.279800444024 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 S16 Shell 16 SPD 6 bf 40 - 48 3.061094801616 -0.232481996961 -0.826864849334 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 49 - 52 1.501863535418 1.540543655730 -2.295873601673 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 O18 Shell 18 SP 6 bf 53 - 56 3.558808363327 -2.855827550627 -1.194588092304 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 H19 Shell 19 S 6 bf 57 - 57 -2.260079595878 3.668384171865 -2.707838414985 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 349.5557609919 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:\Transition States\Exercise 3\Second fragment\Endo_DA\second_endo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540256910E-02 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29770 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.09749 -0.28306 -0.16292 0.39603 -0.11293 2 1PX -0.00429 0.03996 0.03123 -0.01927 -0.03163 3 1PY -0.03262 0.04338 0.03445 0.00730 0.12226 4 1PZ -0.03771 0.08730 0.03375 -0.06431 -0.04834 5 2 C 1S 0.07804 -0.28543 -0.14942 0.33856 0.18682 6 1PX 0.00906 -0.00758 0.01284 0.05064 -0.06063 7 1PY -0.04381 0.11364 0.05611 -0.06452 -0.01345 8 1PZ -0.00471 0.01953 -0.00359 0.05452 -0.11476 9 3 C 1S 0.08535 -0.30690 -0.16302 0.07350 0.37938 10 1PX 0.02478 -0.03349 0.03790 0.08471 -0.03942 11 1PY -0.03189 0.05140 0.02827 0.11765 -0.01501 12 1PZ 0.02667 -0.07936 -0.05411 0.10505 0.00061 13 4 C 1S 0.09645 -0.29672 -0.24427 -0.34325 0.25807 14 1PX 0.03862 -0.04826 0.00091 0.09984 -0.08176 15 1PY 0.00441 -0.03579 0.00904 0.13127 0.13769 16 1PZ 0.01846 -0.03499 -0.02842 0.05447 -0.14815 17 5 C 1S 0.12208 -0.26234 -0.25374 -0.26368 -0.35630 18 1PX 0.03358 -0.00493 0.00987 0.11116 -0.06792 19 1PY 0.03009 -0.07158 -0.01764 0.11334 0.12599 20 1PZ -0.01255 0.01808 0.00648 0.07667 -0.13455 21 6 C 1S 0.13613 -0.25193 -0.18784 0.16745 -0.33900 22 1PX -0.00151 0.06305 0.05363 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1PY 0.15823 0.10307 -0.05338 -0.10342 0.22551 24 1PZ 0.07081 0.06083 0.16307 -0.06813 0.08528 25 7 H 1S -0.11858 0.19702 -0.04710 0.08135 -0.18727 26 8 H 1S 0.15837 0.17143 -0.00711 -0.11079 0.18938 27 9 H 1S 0.11424 -0.11201 0.24349 0.04735 -0.06642 28 10 C 1S 0.37685 0.25398 0.17505 0.10572 -0.22437 29 1PX 0.01631 -0.06091 -0.11024 -0.06738 0.15778 30 1PY 0.00807 -0.06977 0.04452 -0.01533 0.12660 31 1PZ 0.01200 -0.02090 -0.14255 -0.05518 0.09120 32 11 C 1S -0.31330 0.32632 0.18664 -0.00417 0.24493 33 1PX -0.01843 -0.05540 0.03900 0.02796 -0.09312 34 1PY -0.03381 -0.06700 -0.13312 -0.01891 -0.20259 35 1PZ 0.00026 -0.01790 0.10707 0.02075 0.00351 36 12 H 1S 0.16067 0.17273 0.08385 0.07089 -0.19840 37 13 H 1S 0.16671 0.11900 0.18435 0.08557 -0.14790 38 14 H 1S -0.12193 0.20297 0.08704 -0.00997 0.20651 39 15 H 1S -0.13801 0.15016 0.18450 0.01922 0.16159 40 16 S 1S 0.04862 -0.00909 -0.07792 0.48627 0.16512 41 1PX -0.00663 0.04609 0.00324 -0.00171 0.02102 42 1PY 0.02471 0.02004 -0.01871 0.05945 0.01557 43 1PZ 0.02892 -0.06763 0.04456 0.06961 -0.00787 44 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 45 1D+1 -0.00058 0.00780 -0.00486 -0.00259 0.00358 46 1D-1 -0.00380 -0.00578 0.00430 -0.00638 0.00474 47 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 48 1D-2 0.00062 -0.00757 0.00102 0.00606 -0.00179 49 17 O 1S -0.05034 0.05064 0.13597 -0.46264 -0.15589 50 1PX 0.06763 0.08123 -0.09720 0.18361 0.01977 51 1PY -0.04202 0.00061 0.08559 -0.16089 -0.08155 52 1PZ -0.00739 -0.02127 -0.03069 0.16085 0.04601 53 18 O 1S -0.05659 0.04160 0.08322 -0.46898 -0.14907 54 1PX 0.00089 0.01636 0.00747 -0.04835 -0.00598 55 1PY 0.00395 0.00394 -0.03588 0.22339 0.09510 56 1PZ 0.00642 -0.01891 0.01488 0.05225 0.00176 57 19 H 1S -0.14881 -0.07830 0.24036 0.01710 0.07499 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 1 1 C 1S 0.02568 -0.00256 0.16631 0.06191 0.01402 2 1PX 0.13848 -0.17868 0.07025 -0.10988 -0.13509 3 1PY 0.20485 0.20128 0.15755 -0.16876 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0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 S 0.000000 17 O 0.000000 18 O 0.000000 19 H 0.856829 Mulliken charges: 1 1 C -0.005664 2 C -0.339779 3 C 0.122745 4 C -0.021855 5 C 0.069573 6 C -0.345800 7 H 0.166724 8 H 0.136607 9 H 0.167764 10 C -0.319865 11 C -0.358014 12 H 0.161126 13 H 0.156597 14 H 0.158951 15 H 0.161015 16 S 1.169953 17 O -0.610831 18 O -0.612419 19 H 0.143171 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130943 2 C -0.173055 3 C 0.265917 4 C -0.021855 5 C 0.069573 6 C -0.178036 10 C -0.002142 11 C -0.038048 16 S 1.169953 17 O -0.610831 18 O -0.612419 APT charges: 1 1 C 0.316013 2 C -0.749234 3 C 0.317520 4 C -0.021304 5 C 0.124524 6 C -0.604778 7 H 0.217132 8 H 0.156109 9 H 0.180115 10 C -0.384196 11 C -0.441883 12 H 0.162698 13 H 0.211953 14 H 0.158399 15 H 0.213618 16 S 1.197289 17 O -0.518524 18 O -0.678060 19 H 0.142615 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472122 2 C -0.532103 3 C 0.460135 4 C -0.021304 5 C 0.124524 6 C -0.424663 10 C -0.009545 11 C -0.069867 16 S 1.197289 17 O -0.518524 18 O -0.678060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6155 Y= 1.0777 Z= 1.4842 Tot= 1.9347 N-N= 3.495557609919D+02 E-N=-6.274453793393D+02 KE=-3.453929069060D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168410 -0.927402 2 O -1.107195 -1.027396 3 O -1.071307 -0.931016 4 O -1.014353 -1.021958 5 O -0.990057 -1.003304 6 O -0.899025 -0.909160 7 O -0.848099 -0.862475 8 O -0.772123 -0.773505 9 O -0.748550 -0.638210 10 O -0.716586 -0.719274 11 O -0.633577 -0.629359 12 O -0.607320 -0.580557 13 O -0.601198 -0.604286 14 O -0.586708 -0.497754 15 O -0.546543 -0.405672 16 O -0.539328 -0.464974 17 O -0.525065 -0.511756 18 O -0.518666 -0.434577 19 O -0.510341 -0.528877 20 O -0.490992 -0.485153 21 O -0.471884 -0.380349 22 O -0.454004 -0.435143 23 O -0.443486 -0.394779 24 O -0.433309 -0.382262 25 O -0.426180 -0.355305 26 O -0.402673 -0.386097 27 O -0.369117 -0.361200 28 O -0.350110 -0.281335 29 O -0.307684 -0.336512 30 V -0.030768 -0.281996 31 V -0.015050 -0.177745 32 V 0.022354 -0.140852 33 V 0.028396 -0.244976 34 V 0.044691 -0.247389 35 V 0.084179 -0.212001 36 V 0.101583 -0.068034 37 V 0.133937 -0.221186 38 V 0.138734 -0.224531 39 V 0.152073 -0.239699 40 V 0.166334 -0.180797 41 V 0.173052 -0.214221 42 V 0.188410 -0.249073 43 V 0.195936 -0.212922 44 V 0.208030 -0.210114 45 V 0.209867 -0.233966 46 V 0.211691 -0.217185 47 V 0.214690 -0.225429 48 V 0.219738 -0.241872 49 V 0.222779 -0.243511 50 V 0.227005 -0.244668 51 V 0.228416 -0.232245 52 V 0.238944 -0.253143 53 V 0.275039 -0.067955 54 V 0.285024 -0.126672 55 V 0.290424 -0.107165 56 V 0.297705 -0.108781 57 V 0.326587 -0.045360 Total kinetic energy from orbitals=-3.453929069060D+01 Exact polarizability: 93.840 -11.199 130.085 19.077 -6.226 92.219 Approx polarizability: 69.742 -17.908 123.303 17.780 -5.511 75.226 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 --- -482.8227 -1.3223 -0.9910 -0.0431 0.0675 0.4967 Low frequencies --- 2.0305 53.3907 97.6074 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9068878 14.0334822 46.6088905 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 -- -482.8227 53.3907 97.6074 Red. masses -- 9.3134 4.0845 6.4755 Frc consts -- 1.2792 0.0069 0.0363 IR Inten -- 36.8254 0.2382 1.9944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.05 0.04 -0.01 0.03 -0.07 0.11 0.02 2 6 0.07 -0.02 0.07 -0.02 -0.01 0.07 -0.05 0.06 -0.03 3 6 0.45 -0.19 -0.24 -0.02 0.00 0.06 0.02 0.01 -0.03 4 6 0.02 -0.04 -0.02 0.07 -0.04 -0.02 0.06 0.00 0.00 5 6 0.01 -0.02 0.00 -0.01 0.01 0.07 0.11 0.02 -0.01 6 6 0.24 -0.05 -0.29 0.05 -0.01 0.01 -0.02 0.11 0.07 7 1 -0.28 -0.01 0.07 -0.07 -0.01 0.10 -0.07 0.07 -0.07 8 1 -0.22 -0.06 0.16 0.07 -0.02 0.01 -0.13 0.16 0.03 9 1 0.11 0.02 -0.13 0.08 -0.02 -0.03 -0.04 0.16 0.13 10 6 -0.02 0.02 0.01 0.25 -0.14 -0.19 0.07 -0.05 0.02 11 6 -0.01 0.00 0.02 -0.15 0.08 0.21 0.32 -0.06 -0.14 12 1 -0.11 0.06 0.09 0.35 -0.19 -0.28 0.10 -0.06 0.04 13 1 0.03 0.00 -0.03 0.32 -0.17 -0.25 0.04 -0.07 0.01 14 1 -0.05 0.01 0.06 -0.21 0.10 0.28 0.45 -0.16 -0.24 15 1 0.01 -0.01 0.00 -0.21 0.12 0.28 0.38 -0.05 -0.17 16 16 -0.07 0.02 0.13 -0.02 0.01 -0.04 -0.03 -0.06 0.05 17 8 -0.36 0.13 0.14 0.00 0.09 0.02 0.10 0.09 0.08 18 8 -0.04 0.01 -0.01 -0.13 0.00 -0.14 -0.41 -0.12 -0.07 19 1 0.31 -0.08 -0.14 -0.06 0.03 0.08 0.03 -0.03 -0.06 4 5 6 A A A Frequencies -- 146.6854 181.2479 222.1673 Red. masses -- 6.8151 10.3124 5.5515 Frc consts -- 0.0864 0.1996 0.1614 IR Inten -- 5.2133 0.3194 14.9297 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 0.04 -0.12 0.16 0.09 -0.03 -0.02 0.09 2 6 0.08 0.05 0.10 -0.03 0.12 0.01 0.22 -0.05 -0.09 3 6 -0.04 0.09 0.12 0.04 0.06 0.00 0.22 -0.10 -0.07 4 6 0.01 0.07 0.03 0.01 0.07 0.04 0.08 -0.05 0.04 5 6 0.04 0.04 -0.01 -0.02 0.10 0.08 -0.06 -0.05 0.12 6 6 0.06 0.01 0.00 -0.11 0.14 0.15 -0.22 -0.03 0.28 7 1 0.10 0.04 0.13 -0.04 0.12 -0.03 0.38 -0.06 -0.21 8 1 0.18 -0.04 0.03 -0.20 0.18 0.12 -0.07 0.00 0.10 9 1 0.07 -0.03 -0.04 -0.18 0.20 0.24 -0.30 -0.02 0.34 10 6 0.20 0.00 -0.17 0.11 0.03 -0.06 0.06 0.00 0.04 11 6 0.14 -0.02 -0.13 0.12 0.04 -0.03 -0.03 -0.10 -0.01 12 1 0.32 -0.06 -0.32 0.13 0.02 -0.09 -0.07 0.06 0.13 13 1 0.24 0.01 -0.18 0.18 0.00 -0.12 0.17 -0.02 -0.03 14 1 0.16 -0.01 -0.17 0.23 -0.02 -0.13 0.11 -0.12 -0.20 15 1 0.21 -0.07 -0.21 0.11 0.05 -0.02 -0.15 -0.11 0.04 16 16 -0.14 -0.01 -0.08 -0.14 -0.21 0.03 -0.05 0.10 -0.05 17 8 -0.25 -0.14 -0.13 -0.14 -0.14 0.12 -0.04 0.03 -0.16 18 8 0.00 -0.03 0.33 0.39 -0.03 -0.39 -0.05 0.11 -0.04 19 1 -0.12 0.16 0.19 0.07 0.04 -0.02 0.19 -0.12 -0.08 7 8 9 A A A Frequencies -- 252.8185 296.5790 327.8723 Red. masses -- 4.6260 11.4281 3.0708 Frc consts -- 0.1742 0.5922 0.1945 IR Inten -- 13.9025 40.5975 16.2795 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.16 -0.13 0.01 0.11 0.02 -0.04 -0.03 2 6 0.18 0.01 -0.12 -0.07 0.00 0.07 0.02 -0.03 -0.03 3 6 -0.13 0.00 0.03 -0.01 0.00 0.05 -0.03 -0.03 0.01 4 6 -0.13 0.01 0.05 -0.03 0.01 0.02 -0.01 -0.05 -0.02 5 6 -0.10 0.01 0.03 0.02 0.02 -0.01 -0.02 -0.06 -0.02 6 6 -0.02 -0.02 -0.03 0.03 0.02 -0.01 -0.01 -0.03 -0.04 7 1 0.38 0.01 -0.24 -0.13 0.00 0.10 0.06 -0.03 -0.04 8 1 0.47 -0.01 -0.30 -0.29 0.01 0.22 0.05 -0.05 -0.04 9 1 -0.10 -0.04 0.03 0.02 0.02 0.00 0.00 -0.03 -0.04 10 6 0.00 -0.11 -0.05 0.00 0.15 -0.10 -0.04 0.19 -0.12 11 6 0.00 -0.04 -0.10 0.04 0.03 0.06 0.16 -0.06 0.20 12 1 0.11 -0.16 -0.08 -0.05 0.16 -0.27 -0.21 0.25 -0.31 13 1 0.02 -0.18 -0.11 0.11 0.27 -0.07 0.10 0.40 -0.06 14 1 -0.01 -0.02 -0.12 0.01 0.01 0.12 0.20 -0.27 0.37 15 1 0.07 -0.11 -0.20 0.10 0.06 0.04 0.32 0.15 0.26 16 16 -0.01 0.05 0.17 0.27 0.12 0.13 -0.09 0.00 0.06 17 8 -0.04 -0.03 0.08 -0.21 -0.50 -0.21 0.08 0.03 -0.07 18 8 -0.02 0.07 -0.10 -0.20 0.04 -0.21 0.02 0.03 -0.01 19 1 -0.21 -0.01 0.05 0.11 0.00 0.01 -0.04 -0.03 0.02 10 11 12 A A A Frequencies -- 335.0023 401.4638 427.4509 Red. masses -- 7.2768 2.5834 3.0204 Frc consts -- 0.4812 0.2453 0.3252 IR Inten -- 72.0599 0.0324 2.6781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.06 -0.08 -0.06 0.12 -0.06 0.00 0.01 2 6 0.01 -0.02 0.03 0.16 -0.02 0.00 -0.05 0.01 0.03 3 6 -0.01 0.09 -0.01 0.02 0.06 0.00 0.05 -0.02 -0.01 4 6 0.15 0.04 -0.07 -0.11 0.08 -0.06 -0.14 0.07 0.18 5 6 0.16 0.00 -0.11 -0.06 0.07 -0.11 -0.17 0.04 0.16 6 6 0.15 -0.03 -0.06 -0.04 -0.03 -0.05 0.05 0.00 -0.10 7 1 0.00 -0.02 0.12 0.40 -0.03 -0.05 -0.10 0.02 0.05 8 1 -0.19 -0.05 0.16 -0.27 -0.14 0.28 -0.11 -0.02 0.05 9 1 0.15 -0.05 -0.07 -0.09 -0.11 -0.07 0.17 0.00 -0.19 10 6 0.03 -0.11 0.16 -0.06 -0.13 -0.02 0.06 -0.02 -0.01 11 6 -0.08 0.08 -0.06 0.10 0.07 0.07 0.01 -0.05 -0.04 12 1 0.21 -0.19 0.31 0.15 -0.21 0.11 -0.09 0.05 0.14 13 1 -0.26 -0.23 0.25 -0.21 -0.30 -0.05 0.38 -0.19 -0.32 14 1 -0.17 0.21 -0.08 0.07 -0.10 0.30 -0.17 0.05 0.12 15 1 -0.24 0.02 -0.02 0.32 0.24 0.07 0.36 -0.24 -0.39 16 16 -0.21 0.01 0.19 0.02 0.00 -0.02 0.00 -0.01 0.00 17 8 0.16 -0.08 -0.30 -0.01 0.01 0.02 0.12 0.02 -0.12 18 8 0.01 0.08 -0.07 0.00 -0.01 0.01 0.02 -0.01 0.00 19 1 0.01 0.11 0.01 0.07 0.12 0.03 0.16 -0.08 -0.08 13 14 15 A A A Frequencies -- 455.3164 490.9818 550.0955 Red. masses -- 2.7439 3.6161 3.3719 Frc consts -- 0.3351 0.5136 0.6012 IR Inten -- 7.1858 3.2499 3.2700 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.02 0.00 0.05 0.15 0.04 0.17 0.09 2 6 -0.11 -0.10 0.12 0.06 -0.17 -0.05 0.06 0.12 0.10 3 6 0.08 -0.04 -0.03 -0.07 -0.17 0.01 0.08 -0.10 0.17 4 6 -0.02 0.00 -0.13 -0.12 -0.12 0.01 -0.07 -0.10 -0.01 5 6 -0.09 0.13 0.01 0.12 0.11 0.04 -0.06 -0.06 -0.01 6 6 -0.05 0.00 0.08 0.16 0.06 0.09 -0.06 0.14 -0.14 7 1 -0.42 -0.08 0.26 0.19 -0.16 -0.26 0.00 0.13 -0.07 8 1 0.42 0.03 -0.17 -0.21 0.17 0.21 0.08 0.03 0.13 9 1 -0.08 -0.10 0.02 0.16 0.03 0.05 -0.02 0.13 -0.17 10 6 -0.08 -0.06 -0.03 -0.10 0.01 -0.12 -0.07 -0.06 -0.04 11 6 0.07 0.09 -0.01 -0.01 0.14 -0.08 -0.05 -0.07 -0.02 12 1 -0.22 0.02 0.24 -0.23 0.06 -0.32 0.15 -0.18 -0.31 13 1 0.01 -0.21 -0.20 0.06 0.19 -0.08 -0.31 0.09 0.21 14 1 0.26 -0.07 -0.12 -0.18 0.39 -0.10 0.23 -0.20 -0.29 15 1 0.04 0.21 0.10 -0.04 -0.09 -0.24 -0.34 0.04 0.24 16 16 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.00 17 8 0.02 -0.01 -0.05 0.03 0.03 0.01 0.06 0.02 -0.08 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 19 1 0.16 0.07 0.01 -0.09 -0.14 0.03 0.10 -0.10 0.16 16 17 18 A A A Frequencies -- 596.8201 603.7286 720.9605 Red. masses -- 1.1845 1.4057 3.5493 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4540 5.3299 5.5900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 -0.01 -0.05 -0.03 -0.02 0.02 0.07 2 6 0.02 -0.02 -0.02 -0.04 -0.05 -0.02 0.04 -0.05 -0.02 3 6 -0.05 0.02 0.00 0.02 0.00 -0.07 -0.07 0.03 -0.02 4 6 0.00 0.01 0.01 -0.05 0.06 0.07 0.24 -0.09 -0.20 5 6 -0.02 0.02 0.04 -0.04 0.05 0.06 -0.22 0.08 0.20 6 6 0.06 -0.02 -0.04 0.03 -0.05 0.03 0.02 0.03 -0.07 7 1 0.13 -0.02 -0.04 -0.03 -0.05 0.02 0.10 -0.05 -0.05 8 1 -0.11 -0.02 0.05 0.01 0.00 -0.07 -0.06 0.02 0.09 9 1 0.15 -0.03 -0.12 0.08 -0.05 -0.02 0.27 -0.03 -0.31 10 6 0.01 0.01 0.01 0.02 0.01 0.00 0.00 0.03 0.03 11 6 0.01 0.00 0.00 0.02 0.02 0.00 0.01 -0.03 -0.01 12 1 -0.20 0.12 0.20 0.48 -0.21 -0.43 0.06 0.00 0.00 13 1 0.24 -0.09 -0.20 -0.37 0.21 0.38 -0.30 0.16 0.31 14 1 0.43 -0.19 -0.42 0.21 -0.07 -0.19 -0.03 -0.02 0.03 15 1 -0.39 0.18 0.36 -0.12 0.09 0.13 0.30 -0.17 -0.30 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.08 0.02 0.01 0.13 -0.04 -0.13 -0.32 0.15 0.14 19 20 21 A A A Frequencies -- 779.3092 823.6061 840.7437 Red. masses -- 1.4030 5.1094 2.8436 Frc consts -- 0.5020 2.0420 1.1843 IR Inten -- 112.2541 0.7735 1.6252 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 -0.14 -0.15 -0.23 0.04 0.03 0.01 2 6 0.06 -0.01 -0.02 0.00 0.30 0.04 0.06 0.05 -0.02 3 6 -0.03 0.00 -0.01 0.08 -0.03 0.18 0.01 0.15 -0.07 4 6 -0.01 0.00 0.02 0.02 -0.14 -0.10 -0.09 0.04 -0.10 5 6 -0.01 0.02 0.01 0.00 0.12 0.12 0.04 -0.10 0.09 6 6 0.00 -0.02 0.00 0.09 -0.17 0.09 0.12 0.01 0.11 7 1 -0.44 0.01 0.22 0.25 0.26 0.07 -0.30 0.07 0.31 8 1 -0.35 -0.04 0.23 -0.13 -0.26 -0.14 -0.22 0.12 0.13 9 1 -0.37 0.03 0.33 -0.05 -0.03 0.30 0.28 0.10 0.06 10 6 0.00 0.00 0.01 -0.10 -0.08 -0.06 -0.12 -0.01 -0.12 11 6 0.00 0.01 0.00 0.06 0.12 0.00 0.00 -0.15 0.07 12 1 0.03 -0.01 -0.05 -0.27 0.00 -0.16 0.01 -0.07 0.04 13 1 0.01 0.02 0.01 -0.07 0.08 0.03 -0.29 -0.25 -0.18 14 1 0.05 -0.02 -0.03 0.07 0.26 -0.17 -0.05 0.04 -0.09 15 1 0.00 0.02 0.01 0.03 -0.04 -0.11 -0.21 -0.39 -0.01 16 16 0.03 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 17 8 -0.02 0.07 -0.08 0.00 0.01 -0.03 0.03 -0.04 0.03 18 8 0.02 -0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 19 1 -0.49 0.12 0.21 0.19 -0.15 0.06 0.17 0.21 -0.08 22 23 24 A A A Frequencies -- 856.1166 916.8070 947.1541 Red. masses -- 2.6355 1.4187 1.5576 Frc consts -- 1.1381 0.7026 0.8233 IR Inten -- 6.6276 2.7891 7.9034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.04 -0.07 -0.02 0.03 -0.02 0.00 -0.04 2 6 -0.09 -0.02 0.07 0.08 0.04 -0.05 -0.02 0.01 -0.02 3 6 -0.02 0.06 -0.04 0.03 0.00 -0.01 0.03 -0.12 0.07 4 6 -0.01 0.03 -0.05 -0.02 -0.01 0.02 0.00 0.04 0.00 5 6 0.03 -0.04 0.03 0.03 0.00 -0.03 0.00 0.00 -0.01 6 6 0.03 0.00 0.05 -0.07 -0.01 0.06 0.03 -0.02 0.05 7 1 0.68 -0.04 -0.28 -0.35 0.05 0.21 -0.06 0.01 -0.19 8 1 0.38 0.10 -0.27 0.28 -0.01 -0.21 -0.06 0.08 -0.06 9 1 0.03 0.06 0.10 0.56 -0.07 -0.47 0.18 0.02 -0.04 10 6 -0.03 0.01 -0.03 -0.01 -0.03 0.01 0.01 0.13 -0.06 11 6 0.00 -0.05 0.03 0.01 0.02 -0.01 -0.02 0.00 -0.03 12 1 0.02 -0.01 0.08 -0.09 0.00 -0.12 0.42 -0.06 0.45 13 1 -0.09 -0.11 -0.08 0.09 0.07 0.01 -0.36 -0.39 -0.17 14 1 -0.05 0.04 -0.01 -0.05 0.03 0.06 0.01 -0.14 0.09 15 1 -0.06 -0.15 -0.02 0.01 0.07 0.02 0.08 0.14 0.03 16 16 0.05 -0.01 0.05 0.01 0.00 0.02 0.00 0.00 0.00 17 8 -0.10 0.14 -0.13 -0.02 0.03 -0.02 0.01 -0.01 0.00 18 8 0.04 -0.14 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 19 1 -0.06 0.17 0.04 -0.26 0.04 0.10 -0.29 -0.09 0.18 25 26 27 A A A Frequencies -- 949.8976 980.5278 989.3792 Red. masses -- 1.5538 1.5751 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4798 2.6670 47.8369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.01 -0.12 0.00 0.07 0.05 0.00 -0.05 2 6 0.02 -0.03 0.00 0.03 0.00 -0.01 -0.10 0.01 0.05 3 6 0.01 -0.03 0.00 0.04 0.02 -0.03 0.12 0.01 -0.06 4 6 -0.01 0.01 0.01 -0.02 0.00 0.00 -0.03 0.01 0.01 5 6 0.03 0.02 0.02 -0.01 -0.01 0.01 0.01 0.00 -0.01 6 6 -0.08 0.01 -0.10 0.11 0.00 -0.03 -0.03 0.00 0.02 7 1 -0.06 -0.03 0.04 -0.05 0.00 0.08 0.39 -0.01 -0.15 8 1 0.23 -0.15 -0.10 0.52 0.09 -0.39 -0.24 -0.01 0.14 9 1 -0.19 -0.03 -0.02 -0.31 0.12 0.39 0.16 -0.01 -0.14 10 6 0.01 0.05 -0.01 -0.02 -0.02 0.00 -0.02 -0.04 0.02 11 6 0.11 0.03 0.10 -0.04 -0.01 -0.02 0.01 -0.01 0.00 12 1 0.15 -0.02 0.13 -0.03 -0.02 -0.11 -0.07 -0.02 -0.20 13 1 -0.10 -0.12 -0.06 0.03 0.03 0.00 0.11 0.08 0.01 14 1 -0.05 0.56 -0.33 0.07 -0.21 0.04 -0.03 0.05 0.00 15 1 -0.30 -0.45 -0.08 0.11 0.11 -0.01 -0.07 -0.02 0.03 16 16 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 17 8 0.01 -0.02 0.01 0.04 -0.04 0.03 0.04 -0.04 0.02 18 8 0.00 0.02 0.00 -0.01 0.05 0.01 -0.01 0.05 0.00 19 1 -0.16 0.02 0.09 -0.31 0.15 0.18 -0.63 0.27 0.35 28 29 30 A A A Frequencies -- 1028.5597 1039.6151 1138.6252 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0519 102.9182 7.8796 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.11 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 0.02 3 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 4 6 -0.02 0.01 0.02 0.04 -0.02 -0.03 -0.01 0.02 -0.01 5 6 0.04 -0.02 -0.04 0.01 0.00 -0.01 0.03 0.00 0.04 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 -0.04 7 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.08 -0.12 0.23 8 1 -0.03 -0.01 0.02 -0.02 0.00 0.01 -0.11 0.05 -0.10 9 1 0.06 -0.01 -0.06 0.03 -0.01 -0.03 0.27 0.59 0.16 10 6 0.04 -0.02 -0.04 -0.11 0.06 0.11 0.00 0.00 0.00 11 6 -0.11 0.05 0.11 -0.04 0.02 0.04 -0.01 0.01 -0.02 12 1 -0.16 0.08 0.14 0.45 -0.22 -0.42 0.00 0.00 0.01 13 1 -0.14 0.08 0.14 0.44 -0.23 -0.43 0.02 0.03 0.01 14 1 0.45 -0.20 -0.43 0.15 -0.07 -0.15 0.00 -0.02 0.02 15 1 0.44 -0.22 -0.43 0.16 -0.07 -0.15 0.06 0.09 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 19 1 -0.04 0.01 0.02 0.06 -0.01 -0.02 0.33 0.47 0.25 31 32 33 A A A Frequencies -- 1146.1866 1168.0555 1182.6703 Red. masses -- 1.4811 9.6147 1.0941 Frc consts -- 1.1464 7.7288 0.9017 IR Inten -- 31.9933 180.9306 7.8166 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 2 6 0.00 0.02 0.03 -0.03 -0.02 0.00 0.01 -0.02 0.00 3 6 -0.02 0.04 -0.08 0.09 0.00 -0.03 0.02 0.00 0.03 4 6 0.00 -0.09 0.04 -0.01 -0.04 0.03 0.00 -0.03 0.01 5 6 0.06 0.00 0.06 0.01 0.00 0.02 -0.04 0.00 -0.04 6 6 -0.05 0.04 -0.03 -0.01 0.05 -0.04 0.01 0.02 0.00 7 1 0.28 -0.01 0.47 0.31 -0.05 0.52 0.28 -0.05 0.56 8 1 0.14 -0.44 0.20 -0.02 -0.03 0.00 -0.21 0.62 -0.26 9 1 0.07 0.23 0.05 -0.02 0.24 0.15 -0.09 -0.17 -0.09 10 6 -0.02 0.04 -0.04 -0.01 0.01 -0.02 0.00 0.01 0.00 11 6 -0.03 0.03 -0.04 0.00 0.01 -0.03 0.01 0.00 0.01 12 1 0.07 -0.02 0.07 0.01 -0.01 0.00 0.03 0.00 0.03 13 1 -0.15 -0.16 -0.08 -0.09 -0.07 -0.02 0.00 -0.01 0.00 14 1 0.01 -0.08 0.05 -0.03 0.00 0.03 -0.01 0.04 -0.03 15 1 0.12 0.18 0.02 0.00 0.10 0.06 -0.03 -0.05 -0.01 16 16 0.01 -0.03 0.00 -0.12 0.32 -0.03 0.01 -0.01 0.00 17 8 0.00 0.01 -0.01 0.12 -0.15 0.13 -0.01 0.01 -0.01 18 8 -0.01 0.04 0.01 0.10 -0.49 -0.07 0.00 0.02 0.00 19 1 -0.20 -0.34 -0.24 -0.24 -0.10 0.03 -0.07 -0.20 -0.07 34 35 36 A A A Frequencies -- 1243.9596 1305.8677 1328.8563 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3425 1.3014 IR Inten -- 0.6714 15.7655 19.1440 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.02 -0.04 0.02 -0.02 -0.01 -0.03 2 6 0.00 -0.02 0.01 0.02 -0.01 0.05 0.01 -0.04 0.01 3 6 0.01 -0.02 0.04 0.02 0.09 0.00 0.01 -0.01 0.04 4 6 0.01 0.11 -0.06 0.02 -0.04 0.04 0.02 0.08 -0.02 5 6 -0.08 0.00 -0.08 0.03 -0.02 0.04 0.06 0.03 0.05 6 6 0.03 -0.01 0.02 -0.05 -0.05 -0.05 -0.02 0.03 -0.02 7 1 -0.02 -0.02 -0.02 -0.19 0.01 -0.40 -0.02 -0.03 -0.02 8 1 0.02 -0.04 0.02 -0.13 0.39 -0.15 -0.02 -0.01 -0.03 9 1 0.30 0.56 0.27 0.05 0.17 0.06 -0.09 -0.11 -0.08 10 6 0.01 -0.03 0.03 0.00 0.01 0.00 0.02 0.00 0.02 11 6 0.02 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.03 -0.02 12 1 -0.07 0.02 -0.08 -0.19 0.07 -0.23 -0.32 0.12 -0.40 13 1 0.11 0.11 0.05 -0.24 -0.30 -0.09 -0.25 -0.34 -0.09 14 1 -0.01 0.08 -0.06 -0.06 0.26 -0.19 0.10 -0.41 0.31 15 1 -0.08 -0.13 -0.02 0.24 0.31 0.09 -0.25 -0.32 -0.11 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.25 -0.55 -0.21 -0.07 -0.14 -0.10 -0.06 -0.16 -0.04 37 38 39 A A A Frequencies -- 1344.5246 1371.1364 1433.9790 Red. masses -- 1.3759 2.4257 4.2649 Frc consts -- 1.4655 2.6869 5.1671 IR Inten -- 4.7650 26.3451 10.1659 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 -0.02 0.00 -0.04 -0.11 -0.02 -0.18 2 6 0.02 0.00 0.05 0.01 -0.05 0.02 0.04 -0.21 0.04 3 6 0.02 0.08 -0.01 0.01 -0.03 0.06 0.12 0.23 0.12 4 6 -0.03 -0.06 0.00 -0.02 0.19 -0.12 0.00 -0.12 0.05 5 6 0.05 0.03 0.04 0.15 -0.03 0.17 -0.09 0.00 -0.09 6 6 -0.05 -0.03 -0.04 -0.04 0.04 -0.04 0.11 0.25 0.11 7 1 -0.13 0.02 -0.27 0.00 -0.04 0.03 -0.19 -0.15 -0.34 8 1 -0.09 0.26 -0.11 -0.03 0.00 -0.04 0.05 -0.47 0.03 9 1 0.05 0.13 0.04 -0.22 -0.33 -0.18 -0.17 -0.31 -0.20 10 6 -0.04 -0.01 -0.04 -0.05 -0.06 -0.02 -0.02 0.00 -0.02 11 6 0.01 0.05 -0.02 -0.04 -0.07 -0.01 -0.01 -0.03 0.01 12 1 0.28 -0.12 0.36 0.08 -0.07 0.12 0.06 -0.04 0.10 13 1 0.23 0.33 0.07 0.26 0.36 0.07 0.00 0.01 0.00 14 1 0.10 -0.34 0.27 -0.07 0.15 -0.14 -0.04 0.07 -0.08 15 1 -0.24 -0.27 -0.11 0.31 0.36 0.13 0.01 0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.08 -0.13 -0.09 -0.17 -0.35 -0.10 -0.09 -0.31 -0.10 40 41 42 A A A Frequencies -- 1491.2279 1600.3761 1761.1617 Red. masses -- 9.7042 8.6316 9.9171 Frc consts -- 12.7144 13.0252 18.1231 IR Inten -- 233.3263 50.8440 3.2537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.41 -0.25 -0.02 0.46 0.01 0.00 -0.02 0.01 2 6 0.26 -0.06 0.51 -0.13 -0.21 -0.28 -0.01 0.00 -0.02 3 6 -0.21 -0.11 -0.22 0.16 0.22 0.26 0.01 -0.02 0.01 4 6 0.03 0.01 0.01 0.01 -0.03 0.02 0.17 0.01 0.17 5 6 -0.02 0.02 -0.07 0.02 -0.01 0.03 0.15 0.63 -0.15 6 6 0.00 -0.22 0.10 -0.05 -0.43 -0.05 -0.04 -0.05 -0.03 7 1 0.07 0.00 -0.07 0.13 -0.15 0.28 0.01 -0.01 0.00 8 1 0.06 0.01 -0.09 0.18 -0.20 0.21 0.00 0.00 -0.03 9 1 0.07 -0.28 -0.12 0.13 -0.02 0.12 0.06 0.12 0.03 10 6 0.02 0.02 0.02 -0.04 -0.02 -0.03 -0.12 -0.05 -0.10 11 6 0.01 -0.01 0.02 0.02 0.06 -0.01 -0.13 -0.49 0.11 12 1 -0.02 0.03 -0.03 -0.01 -0.04 0.03 -0.03 -0.08 0.01 13 1 0.00 -0.02 -0.01 0.00 0.02 -0.02 -0.06 0.02 -0.07 14 1 -0.01 0.07 -0.01 0.05 0.00 0.04 -0.19 -0.14 -0.14 15 1 -0.01 -0.05 -0.01 -0.03 0.00 -0.03 0.11 -0.15 0.19 16 16 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.09 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.09 -0.15 -0.24 -0.01 -0.16 0.07 0.04 0.02 0.04 43 44 45 A A A Frequencies -- 1767.6316 2723.0407 2728.1414 Red. masses -- 9.8019 1.0945 1.0950 Frc consts -- 18.0445 4.7818 4.8015 IR Inten -- 3.6771 37.0345 40.8693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.06 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 4 6 0.48 0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.10 -0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 7 1 0.01 -0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.03 9 1 -0.04 -0.01 -0.03 0.01 -0.01 0.01 0.06 -0.07 0.08 10 6 -0.39 -0.18 -0.31 0.00 -0.08 0.04 0.00 0.01 0.00 11 6 0.05 0.17 -0.03 0.01 0.00 0.01 0.06 0.00 0.06 12 1 -0.09 -0.27 0.03 0.31 0.65 -0.02 -0.03 -0.07 0.00 13 1 -0.11 0.17 -0.20 -0.30 0.32 -0.48 0.03 -0.04 0.05 14 1 0.07 0.05 0.05 -0.05 -0.04 -0.04 -0.50 -0.40 -0.33 15 1 -0.07 0.02 -0.08 -0.03 0.04 -0.05 -0.26 0.40 -0.47 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.07 0.09 0.03 0.04 -0.08 0.13 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1228 2743.3521 2753.0345 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1800 23.7551 127.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.03 -0.04 -0.02 -0.01 -0.03 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.02 -0.03 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.02 -0.03 0.02 -0.03 0.03 -0.04 7 1 -0.01 -0.14 0.00 -0.01 -0.10 0.00 -0.01 -0.23 -0.01 8 1 0.02 0.02 0.02 0.39 0.37 0.61 0.25 0.25 0.40 9 1 -0.05 0.06 -0.07 -0.28 0.30 -0.36 0.41 -0.45 0.53 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 12 1 0.06 0.12 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 13 1 -0.04 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.01 -0.05 -0.04 -0.03 0.07 0.05 0.05 15 1 -0.01 0.01 -0.02 -0.02 0.04 -0.04 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.26 0.49 -0.80 0.03 -0.05 0.09 -0.01 0.02 -0.03 49 50 51 A A A Frequencies -- 2771.0394 2779.5107 2788.2657 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3858 220.5116 122.7568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.94 0.03 -0.01 -0.13 0.00 0.00 -0.08 0.00 8 1 0.10 0.10 0.16 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 9 1 0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 0.04 -0.05 10 6 -0.01 0.00 -0.01 -0.04 -0.02 -0.04 -0.02 -0.01 -0.02 11 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 -0.05 0.01 12 1 0.04 0.11 -0.01 0.23 0.54 -0.04 0.12 0.28 -0.02 13 1 0.05 -0.07 0.09 0.28 -0.35 0.47 0.14 -0.18 0.24 14 1 0.02 0.02 0.01 -0.22 -0.16 -0.16 0.43 0.30 0.30 15 1 -0.01 0.01 -0.01 0.15 -0.18 0.24 -0.28 0.35 -0.47 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.04 0.07 -0.11 0.01 -0.02 0.04 0.01 -0.02 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 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 -- 1393.176771638.170161927.10559 X 0.99025 0.11593 0.07726 Y -0.11441 0.99315 -0.02381 Z -0.07949 0.01473 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04495 Rotational constants (GHZ): 1.29541 1.10168 0.93650 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.2 (Joules/Mol) 82.37002 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.82 140.44 211.05 260.77 319.65 (Kelvin) 363.75 426.71 471.73 481.99 577.62 615.01 655.10 706.41 791.46 858.69 868.63 1037.30 1121.25 1184.98 1209.64 1231.76 1319.08 1362.74 1366.69 1410.76 1423.49 1479.87 1495.77 1638.23 1649.10 1680.57 1701.60 1789.78 1878.85 1911.93 1934.47 1972.76 2063.17 2145.54 2302.58 2533.92 2543.22 3917.84 3925.18 3936.67 3947.07 3961.00 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115950D-43 -43.935729 -101.165755 Total V=0 0.276596D+17 16.441846 37.858749 Vib (Bot) 0.180416D-57 -57.743725 -132.959841 Vib (Bot) 1 0.387058D+01 0.587776 1.353404 Vib (Bot) 2 0.210355D+01 0.322952 0.743624 Vib (Bot) 3 0.138365D+01 0.141026 0.324724 Vib (Bot) 4 0.110768D+01 0.044413 0.102265 Vib (Bot) 5 0.889525D+00 -0.050842 -0.117068 Vib (Bot) 6 0.770948D+00 -0.112975 -0.260135 Vib (Bot) 7 0.642464D+00 -0.192151 -0.442444 Vib (Bot) 8 0.570619D+00 -0.243654 -0.561033 Vib (Bot) 9 0.556022D+00 -0.254908 -0.586948 Vib (Bot) 10 0.443490D+00 -0.353116 -0.813080 Vib (Bot) 11 0.408432D+00 -0.388880 -0.895429 Vib (Bot) 12 0.375004D+00 -0.425965 -0.980820 Vib (Bot) 13 0.337414D+00 -0.471838 -1.086446 Vib (Bot) 14 0.285256D+00 -0.544765 -1.254368 Vib (Bot) 15 0.251010D+00 -0.600309 -1.382262 Vib (Bot) 16 0.246380D+00 -0.608394 -1.400879 Vib (V=0) 0.430378D+03 2.633850 6.064663 Vib (V=0) 1 0.440274D+01 0.643723 1.482227 Vib (V=0) 2 0.266215D+01 0.425233 0.979135 Vib (V=0) 3 0.197122D+01 0.294735 0.678652 Vib (V=0) 4 0.171530D+01 0.234339 0.539586 Vib (V=0) 5 0.152042D+01 0.181963 0.418986 Vib (V=0) 6 0.141889D+01 0.151949 0.349876 Vib (V=0) 7 0.131410D+01 0.118629 0.273153 Vib (V=0) 8 0.125869D+01 0.099918 0.230069 Vib (V=0) 9 0.124777D+01 0.096135 0.221358 Vib (V=0) 10 0.116834D+01 0.067571 0.155587 Vib (V=0) 11 0.114561D+01 0.059038 0.135940 Vib (V=0) 12 0.112500D+01 0.051153 0.117785 Vib (V=0) 13 0.110320D+01 0.042653 0.098213 Vib (V=0) 14 0.107565D+01 0.031670 0.072924 Vib (V=0) 15 0.105947D+01 0.025088 0.057768 Vib (V=0) 16 0.105741D+01 0.024242 0.055820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750727D+06 5.875482 13.528797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001940 -0.000000528 -0.000000377 2 6 -0.000001256 -0.000001156 -0.000002117 3 6 0.000004043 -0.000003125 0.000002094 4 6 -0.000000675 0.000001151 -0.000000687 5 6 0.000000800 0.000001678 -0.000000614 6 6 0.000000936 0.000004254 0.000000223 7 1 0.000000744 -0.000000070 0.000000344 8 1 0.000000321 -0.000000024 0.000000050 9 1 -0.000001081 -0.000000043 -0.000000309 10 6 0.000000990 -0.000000221 0.000001688 11 6 0.000000004 -0.000000406 -0.000000324 12 1 0.000000291 -0.000000247 0.000000178 13 1 -0.000000214 0.000000062 -0.000000170 14 1 -0.000000230 0.000000054 -0.000000141 15 1 0.000000083 -0.000000013 0.000000062 16 16 -0.000000926 -0.000001795 0.000000475 17 8 -0.000000715 0.000000918 -0.000000473 18 8 0.000001164 -0.000001701 0.000001583 19 1 -0.000002339 0.000001211 -0.000001486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004254 RMS 0.000001294 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006789 RMS 0.000001752 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 --- -0.07496 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05446 0.07220 0.07904 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14736 0.15125 0.16088 Eigenvalues --- 0.18493 0.22372 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28527 0.36633 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53859 0.62495 0.75610 0.76644 Eigenvalues --- 0.81657 Eigenvectors required to have negative eigenvalues: R7 R18 D32 D5 R1 1 0.76460 -0.23252 -0.18915 0.18349 0.16937 D7 R4 R2 D9 D34 1 0.16462 -0.16225 -0.15558 -0.15018 -0.14114 Angle between quadratic step and forces= 78.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021609 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 2.66453 0.00000 0.00000 0.00000 0.00000 2.66454 R2 2.62152 0.00000 0.00000 0.00001 0.00001 2.62153 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R5 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R6 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R7 3.62425 0.00000 0.00000 0.00000 0.00000 3.62425 R8 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R9 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R10 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R11 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R12 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R13 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R14 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78079 0.00000 0.00000 0.00000 0.00000 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A3 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A4 2.05873 0.00000 0.00000 -0.00001 -0.00001 2.05872 A5 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A6 2.11116 0.00000 0.00000 0.00001 0.00001 2.11117 A7 2.08650 0.00000 0.00000 -0.00003 -0.00003 2.08647 A8 1.67339 -0.00001 0.00000 0.00000 0.00000 1.67340 A9 2.11132 0.00000 0.00000 0.00003 0.00003 2.11134 A10 1.63230 0.00000 0.00000 0.00005 0.00005 1.63235 A11 2.04579 0.00000 0.00000 0.00001 0.00001 2.04579 A12 1.66847 0.00000 0.00000 -0.00007 -0.00007 1.66841 A13 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A14 2.10675 0.00000 0.00000 -0.00001 -0.00001 2.10675 A15 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A16 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A17 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A18 2.11886 0.00000 0.00000 0.00000 0.00000 2.11887 A19 2.08797 0.00000 0.00000 0.00001 0.00001 2.08798 A20 2.10213 0.00000 0.00000 0.00000 0.00000 2.10212 A21 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28106 0.00000 0.00000 0.00002 0.00002 2.28108 A29 2.09581 -0.00001 0.00000 0.00001 0.00001 2.09583 D1 -0.02238 0.00000 0.00000 0.00005 0.00005 -0.02233 D2 -3.00286 0.00000 0.00000 0.00002 0.00002 -3.00284 D3 2.99126 0.00000 0.00000 0.00005 0.00005 2.99131 D4 0.01078 0.00000 0.00000 0.00002 0.00002 0.01080 D5 -0.49157 0.00000 0.00000 0.00001 0.00001 -0.49156 D6 3.04098 0.00000 0.00000 -0.00003 -0.00003 3.04095 D7 2.77943 0.00000 0.00000 0.00002 0.00002 2.77944 D8 0.02880 0.00000 0.00000 -0.00003 -0.00003 0.02877 D9 0.53178 0.00000 0.00000 0.00004 0.00004 0.53181 D10 -1.16878 0.00000 0.00000 -0.00002 -0.00002 -1.16880 D11 -2.91663 0.00000 0.00000 0.00005 0.00005 -2.91657 D12 -2.77183 0.00000 0.00000 0.00006 0.00006 -2.77177 D13 1.81080 0.00000 0.00000 0.00001 0.00001 1.81080 D14 0.06295 0.00000 0.00000 0.00008 0.00008 0.06303 D15 -0.51176 0.00000 0.00000 -0.00019 -0.00019 -0.51195 D16 2.61775 0.00000 0.00000 -0.00027 -0.00027 2.61748 D17 1.21250 0.00000 0.00000 -0.00017 -0.00017 1.21234 D18 -1.94117 0.00000 0.00000 -0.00025 -0.00025 -1.94142 D19 2.92532 0.00000 0.00000 -0.00021 -0.00021 2.92510 D20 -0.22836 0.00000 0.00000 -0.00029 -0.00029 -0.22865 D21 1.12050 0.00000 0.00000 -0.00013 -0.00013 1.12037 D22 -0.97740 0.00000 0.00000 -0.00011 -0.00011 -0.97750 D23 -3.03344 0.00000 0.00000 -0.00011 -0.00011 -3.03355 D24 0.01270 0.00000 0.00000 0.00025 0.00025 0.01294 D25 3.13822 0.00000 0.00000 0.00026 0.00026 3.13848 D26 -3.11635 0.00000 0.00000 0.00033 0.00033 -3.11602 D27 0.00917 0.00000 0.00000 0.00035 0.00035 0.00952 D28 -3.12226 0.00000 0.00000 0.00008 0.00008 -3.12218 D29 0.02145 0.00000 0.00000 0.00008 0.00008 0.02153 D30 0.00613 0.00000 0.00000 -0.00001 -0.00001 0.00612 D31 -3.13335 0.00000 0.00000 -0.00001 -0.00001 -3.13336 D32 0.47642 0.00000 0.00000 -0.00017 -0.00017 0.47625 D33 -3.04023 0.00000 0.00000 -0.00013 -0.00013 -3.04035 D34 -2.64944 0.00000 0.00000 -0.00019 -0.00019 -2.64963 D35 0.11710 0.00000 0.00000 -0.00015 -0.00015 0.11695 D36 0.00748 0.00000 0.00000 0.00002 0.00002 0.00750 D37 3.13875 0.00000 0.00000 0.00001 0.00001 3.13875 D38 3.13204 0.00000 0.00000 0.00004 0.00004 3.13208 D39 -0.01988 0.00000 0.00000 0.00003 0.00003 -0.01985 D40 1.84487 0.00000 0.00000 0.00008 0.00008 1.84495 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.606356D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3872 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0844 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4877 -DE/DX = 0.0 ! ! R7 R(3,17) 1.9179 -DE/DX = 0.0 ! ! R8 R(3,19) 1.0917 -DE/DX = 0.0 ! ! R9 R(4,5) 1.487 -DE/DX = 0.0 ! ! R10 R(4,10) 1.34 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4794 -DE/DX = 0.0 ! ! R12 R(5,11) 1.3414 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0904 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0816 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0806 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0796 -DE/DX = 0.0 ! ! R17 R(11,15) 1.08 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4715 -DE/DX = 0.0 ! ! R19 R(16,18) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7076 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.3795 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.5007 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9564 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4215 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.9607 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5474 -DE/DX = 0.0 ! ! A8 A(2,3,17) 95.8784 -DE/DX = 0.0 ! ! A9 A(2,3,19) 120.9696 -DE/DX = 0.0 ! ! A10 A(4,3,17) 93.5242 -DE/DX = 0.0 ! ! A11 A(4,3,19) 117.215 -DE/DX = 0.0 ! ! A12 A(17,3,19) 95.5965 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1685 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.7079 -DE/DX = 0.0 ! ! A15 A(5,4,10) 124.1196 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.2469 -DE/DX = 0.0 ! ! A17 A(4,5,11) 123.3447 -DE/DX = 0.0 ! ! A18 A(6,5,11) 121.4018 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.6316 -DE/DX = 0.0 ! ! A20 A(1,6,9) 120.443 -DE/DX = 0.0 ! ! A21 A(5,6,9) 116.2523 -DE/DX = 0.0 ! ! A22 A(4,10,12) 123.4152 -DE/DX = 0.0 ! ! A23 A(4,10,13) 123.5075 -DE/DX = 0.0 ! ! A24 A(12,10,13) 113.0772 -DE/DX = 0.0 ! ! A25 A(5,11,14) 123.6917 -DE/DX = 0.0 ! ! A26 A(5,11,15) 123.2969 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.0091 -DE/DX = 0.0 ! ! A28 A(17,16,18) 130.6951 -DE/DX = 0.0 ! ! A29 A(3,17,16) 120.0813 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.2821 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -172.0514 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 171.3868 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 0.6176 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -28.1651 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 174.2354 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 159.2495 -DE/DX = 0.0 ! ! D8 D(8,1,6,9) 1.6499 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 30.4686 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -66.9661 -DE/DX = 0.0 ! ! D11 D(1,2,3,19) -167.1103 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -158.8143 -DE/DX = 0.0 ! ! D13 D(7,2,3,17) 103.751 -DE/DX = 0.0 ! ! D14 D(7,2,3,19) 3.6068 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -29.3216 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 149.9862 -DE/DX = 0.0 ! ! D17 D(17,3,4,5) 69.4712 -DE/DX = 0.0 ! ! D18 D(17,3,4,10) -111.221 -DE/DX = 0.0 ! ! D19 D(19,3,4,5) 167.6082 -DE/DX = 0.0 ! ! D20 D(19,3,4,10) -13.084 -DE/DX = 0.0 ! ! D21 D(2,3,17,16) 64.1999 -DE/DX = 0.0 ! ! D22 D(4,3,17,16) -56.0008 -DE/DX = 0.0 ! ! D23 D(19,3,17,16) -173.8034 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 0.7274 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.8066 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -178.5536 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 0.5256 -DE/DX = 0.0 ! ! D28 D(3,4,10,12) -178.892 -DE/DX = 0.0 ! ! D29 D(3,4,10,13) 1.2291 -DE/DX = 0.0 ! ! D30 D(5,4,10,12) 0.3511 -DE/DX = 0.0 ! ! D31 D(5,4,10,13) -179.5278 -DE/DX = 0.0 ! ! D32 D(4,5,6,1) 27.297 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) -174.1921 -DE/DX = 0.0 ! ! D34 D(11,5,6,1) -151.8018 -DE/DX = 0.0 ! ! D35 D(11,5,6,9) 6.7091 -DE/DX = 0.0 ! ! D36 D(4,5,11,14) 0.4287 -DE/DX = 0.0 ! ! D37 D(4,5,11,15) 179.8369 -DE/DX = 0.0 ! ! D38 D(6,5,11,14) 179.4529 -DE/DX = 0.0 ! ! D39 D(6,5,11,15) -1.1389 -DE/DX = 0.0 ! ! D40 D(18,16,17,3) 105.703 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8O2S1|WM1415|15-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.1357501737,-1.3090848001,1.5752858791|C,0 .5076835723,-2.0395438871,0.555212096|C,0.9715072426,-1.3395392928,-0. 5560697991|C,1.4138669593,0.0724304696,-0.4015699624|C,0.7373365872,0. 8319927574,0.6830792549|C,-0.2633756051,0.0674089818,1.4593801665|H,0. 5019013129,-3.123880693,0.569022024|H,-0.631666864,-1.8446164131,2.385 4058722|H,-0.8392751263,0.632596141,2.1928421659|C,2.3672393377,0.5814 034878,-1.1937729265|C,1.0122526213,2.1136405681,0.967849834|H,2.73393 85945,1.5953260573,-1.108516892|H,2.8473040174,0.0224176102,-1.9842275 03|H,1.7405997132,2.7033045273,0.4318026242|H,0.5185686603,2.665362034 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 19:11:07 2017.