Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11936. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_wor k\cheletropic_extra_transitionstate_notfrozen_attempt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.24254 0.1645 -0.74402 C -0.03667 0.77131 -1.36089 C -0.03186 0.74914 1.36918 C -1.241 0.15412 0.74673 C 0.63116 1.78146 -0.70579 H 1.29323 2.46749 -1.23106 C 0.6334 1.77032 0.72829 H 1.29689 2.44813 1.26228 H 0.12009 0.55566 2.43164 H 0.11257 0.59424 -2.42653 S 1.11363 -0.76549 -0.00531 O 2.50559 -0.42867 -0.00519 O 0.58811 -2.09251 -0.01172 C -2.24172 -0.32974 1.4944 H -2.23109 -0.33546 2.57458 H -3.14371 -0.7568 1.07865 C -2.24358 -0.31204 -1.49604 H -3.14325 -0.74765 -1.08417 H -2.23547 -0.30273 -2.57621 Add virtual bond connecting atoms S11 and C2 Dist= 4.44D+00. Add virtual bond connecting atoms S11 and C3 Dist= 4.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4842 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4908 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3397 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3768 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.35 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.377 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.3442 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.3396 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.4341 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4321 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.4273 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0811 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6843 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 121.28 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 124.0304 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.7557 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 116.8048 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 83.7181 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 121.1787 calculate D2E/DX2 analytically ! ! A8 A(5,2,11) 88.161 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 112.9867 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.7109 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 116.8011 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 83.8677 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 121.1771 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 88.2918 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 112.8616 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.6683 calculate D2E/DX2 analytically ! ! A17 A(1,4,14) 124.0457 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 121.2807 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 121.8588 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 118.0902 calculate D2E/DX2 analytically ! ! A21 A(6,5,7) 119.1094 calculate D2E/DX2 analytically ! ! A22 A(3,7,5) 118.0613 calculate D2E/DX2 analytically ! ! A23 A(3,7,8) 121.8676 calculate D2E/DX2 analytically ! ! A24 A(5,7,8) 119.1231 calculate D2E/DX2 analytically ! ! A25 A(2,11,3) 71.1261 calculate D2E/DX2 analytically ! ! A26 A(2,11,12) 108.784 calculate D2E/DX2 analytically ! ! A27 A(2,11,13) 115.1628 calculate D2E/DX2 analytically ! ! A28 A(3,11,12) 108.8399 calculate D2E/DX2 analytically ! ! A29 A(3,11,13) 115.0514 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 125.2067 calculate D2E/DX2 analytically ! ! A31 A(4,14,15) 123.549 calculate D2E/DX2 analytically ! ! A32 A(4,14,16) 123.4558 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 112.9951 calculate D2E/DX2 analytically ! ! A34 A(1,17,18) 123.4557 calculate D2E/DX2 analytically ! ! A35 A(1,17,19) 123.5487 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 112.9956 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -30.6723 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 166.1979 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,11) 53.5817 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,5) 148.5332 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,10) -14.5966 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,11) -127.2129 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.1581 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,14) 179.0085 calculate D2E/DX2 analytically ! ! D9 D(17,1,4,3) -179.3387 calculate D2E/DX2 analytically ! ! D10 D(17,1,4,14) -0.1721 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,18) -179.0842 calculate D2E/DX2 analytically ! ! D12 D(2,1,17,19) 1.0232 calculate D2E/DX2 analytically ! ! D13 D(4,1,17,18) 0.0446 calculate D2E/DX2 analytically ! ! D14 D(4,1,17,19) -179.8479 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) -159.4479 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) 31.76 calculate D2E/DX2 analytically ! ! D17 D(10,2,5,6) 2.9292 calculate D2E/DX2 analytically ! ! D18 D(10,2,5,7) -165.863 calculate D2E/DX2 analytically ! ! D19 D(11,2,5,6) 118.858 calculate D2E/DX2 analytically ! ! D20 D(11,2,5,7) -49.9341 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,3) -64.0255 calculate D2E/DX2 analytically ! ! D22 D(1,2,11,12) -168.16 calculate D2E/DX2 analytically ! ! D23 D(1,2,11,13) 45.4746 calculate D2E/DX2 analytically ! ! D24 D(5,2,11,3) 56.1793 calculate D2E/DX2 analytically ! ! D25 D(5,2,11,12) -47.9552 calculate D2E/DX2 analytically ! ! D26 D(5,2,11,13) 165.6795 calculate D2E/DX2 analytically ! ! D27 D(10,2,11,3) 179.48 calculate D2E/DX2 analytically ! ! D28 D(10,2,11,12) 75.3456 calculate D2E/DX2 analytically ! ! D29 D(10,2,11,13) -71.0198 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,1) 30.9444 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,14) -148.2476 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,1) -166.107 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,14) 14.7011 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) -53.5567 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,14) 127.2514 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,5) -31.9088 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,8) 159.336 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) 165.9042 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) -2.851 calculate D2E/DX2 analytically ! ! D40 D(11,3,7,5) 50.0395 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,8) -118.7157 calculate D2E/DX2 analytically ! ! D42 D(4,3,11,2) 63.9597 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,12) 168.0183 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,13) -45.6873 calculate D2E/DX2 analytically ! ! D45 D(7,3,11,2) -56.1662 calculate D2E/DX2 analytically ! ! D46 D(7,3,11,12) 47.8925 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,13) -165.8132 calculate D2E/DX2 analytically ! ! D48 D(9,3,11,2) -179.4985 calculate D2E/DX2 analytically ! ! D49 D(9,3,11,12) -75.4398 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,13) 70.8545 calculate D2E/DX2 analytically ! ! D51 D(1,4,14,15) 179.8423 calculate D2E/DX2 analytically ! ! D52 D(1,4,14,16) -0.0544 calculate D2E/DX2 analytically ! ! D53 D(3,4,14,15) -1.0439 calculate D2E/DX2 analytically ! ! D54 D(3,4,14,16) 179.0594 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,3) 0.0464 calculate D2E/DX2 analytically ! ! D56 D(2,5,7,8) 169.1184 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,3) -169.0618 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,8) 0.0102 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 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 -1.242542 0.164497 -0.744019 2 6 0 -0.036668 0.771305 -1.360889 3 6 0 -0.031856 0.749137 1.369183 4 6 0 -1.241003 0.154120 0.746725 5 6 0 0.631156 1.781461 -0.705789 6 1 0 1.293230 2.467491 -1.231058 7 6 0 0.633398 1.770324 0.728290 8 1 0 1.296894 2.448129 1.262284 9 1 0 0.120094 0.555659 2.431637 10 1 0 0.112574 0.594244 -2.426533 11 16 0 1.113627 -0.765490 -0.005312 12 8 0 2.505591 -0.428668 -0.005193 13 8 0 0.588106 -2.092512 -0.011722 14 6 0 -2.241719 -0.329743 1.494397 15 1 0 -2.231088 -0.335461 2.574577 16 1 0 -3.143709 -0.756798 1.078647 17 6 0 -2.243577 -0.312036 -1.496040 18 1 0 -3.143251 -0.747650 -1.084167 19 1 0 -2.235473 -0.302729 -2.576214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484209 0.000000 3 C 2.504633 2.730166 0.000000 4 C 1.490781 2.504671 1.484431 0.000000 5 C 2.475233 1.376793 2.410557 2.874546 0.000000 6 H 3.459932 2.159290 3.386716 3.960511 1.088525 7 C 2.874983 2.410746 1.377000 2.475042 1.434124 8 H 3.960929 3.386911 2.159532 3.459653 2.181963 9 H 3.477726 3.801885 1.090565 2.202895 3.406937 10 H 2.202697 1.090514 3.801620 3.477851 2.153920 11 S 2.638578 2.350001 2.344240 2.637333 2.685220 12 O 3.866033 3.121046 3.116853 3.865487 2.981445 13 O 2.996935 3.226770 3.219662 2.994701 3.935892 14 C 2.500627 3.771898 2.462347 1.339615 4.189440 15 H 3.498608 4.639860 2.732389 2.135650 4.840930 16 H 2.790221 4.235580 3.469277 2.135470 4.886366 17 C 1.339661 2.462182 3.771909 2.500490 3.642982 18 H 2.135511 3.469100 4.235573 2.789965 4.559136 19 H 2.135685 2.732271 4.639882 3.498515 4.007480 6 7 8 9 10 6 H 0.000000 7 C 2.181849 0.000000 8 H 2.493420 1.088483 0.000000 9 H 4.294960 2.154132 2.516682 0.000000 10 H 2.516379 3.406953 4.294982 4.858329 0.000000 11 S 3.462207 2.683122 3.459441 2.944701 2.951829 12 O 3.370505 2.979710 3.367998 3.549315 3.554682 13 O 4.772589 3.933341 4.768951 3.633435 3.643638 14 C 5.267683 3.641909 4.504690 2.690821 4.665848 15 H 5.895779 4.006044 4.681575 2.518449 5.600732 16 H 5.951236 4.558029 5.479437 3.769023 4.971416 17 C 4.506106 4.190567 5.268946 4.665456 2.690466 18 H 5.480974 4.887563 5.952623 4.970806 3.768690 19 H 4.683515 4.842284 5.897364 5.600366 2.517993 11 12 13 14 15 11 S 0.000000 12 O 1.432136 0.000000 13 O 1.427305 2.538734 0.000000 14 C 3.700993 4.979509 3.658368 0.000000 15 H 4.245924 5.394444 4.209991 1.080247 0.000000 16 H 4.393171 5.761681 4.110898 1.081115 1.802279 17 C 3.701177 4.979039 3.659470 2.990490 4.070704 18 H 4.391498 5.759805 4.108749 2.763403 3.793198 19 H 4.247370 5.394784 4.213376 4.070705 5.150897 16 17 18 19 16 H 0.000000 17 C 2.763524 0.000000 18 H 2.162833 1.081116 0.000000 19 H 3.793294 1.080244 1.802282 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 -1.242542 0.164497 -0.744019 2 6 0 -0.036668 0.771305 -1.360889 3 6 0 -0.031856 0.749137 1.369183 4 6 0 -1.241003 0.154120 0.746725 5 6 0 0.631155 1.781461 -0.705789 6 1 0 1.293229 2.467491 -1.231058 7 6 0 0.633397 1.770324 0.728290 8 1 0 1.296893 2.448129 1.262284 9 1 0 0.120094 0.555659 2.431637 10 1 0 0.112574 0.594244 -2.426533 11 16 0 1.113627 -0.765490 -0.005312 12 8 0 2.505591 -0.428667 -0.005193 13 8 0 0.588106 -2.092512 -0.011722 14 6 0 -2.241719 -0.329743 1.494397 15 1 0 -2.231088 -0.335461 2.574577 16 1 0 -3.143709 -0.756799 1.078647 17 6 0 -2.243577 -0.312036 -1.496040 18 1 0 -3.143251 -0.747651 -1.084167 19 1 0 -2.235473 -0.302729 -2.576214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4347466 1.0071612 0.9283049 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.348064433449 0.310853890952 -1.405992340931 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 -0.069293064957 1.457555307656 -2.571707700524 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 -0.060199693955 1.415663860663 2.587380702535 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 -2.345156140788 0.291244203486 1.411105553312 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 1.192710996694 3.366473765784 -1.333748110871 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 2.443849262493 4.662882849068 -2.326362666965 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 C7 Shell 7 SP 6 bf 22 - 25 1.196947767131 3.345427886737 1.376268452052 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 H8 Shell 8 S 6 bf 26 - 26 2.450773226774 4.626293973146 2.385370868656 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 0.226944269185 1.050043488593 4.595127791324 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 H10 Shell 10 S 6 bf 28 - 28 0.212733513260 1.122958568428 -4.585483015677 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 S11 Shell 11 SPD 6 bf 29 - 37 2.104450070654 -1.446565905463 -0.010038418485 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 O12 Shell 12 SP 6 bf 38 - 41 4.734880683010 -0.810064014174 -0.009813541076 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 O13 Shell 13 SP 6 bf 42 - 45 1.111359833403 -3.954274267598 -0.022151562997 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 C14 Shell 14 SP 6 bf 46 - 49 -4.236235124397 -0.623124751898 2.824000870538 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 H15 Shell 15 S 6 bf 50 - 50 -4.216145443595 -0.633930201681 4.865245244759 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 H16 Shell 16 S 6 bf 51 - 51 -5.940749028491 -1.430142105708 2.038347230791 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 C17 Shell 17 SP 6 bf 52 - 55 -4.239746242621 -0.589663372005 -2.827106077110 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 H18 Shell 18 S 6 bf 56 - 56 -5.939883537575 -1.412854890861 -2.048778905580 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -4.224431905756 -0.572075687651 -4.868339112973 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 346.8506875998 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) = 0.161633676774E-01 A.U. after 22 cycles NFock= 21 Conv=0.22D-08 -V/T= 1.0005 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=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=9.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.57D-03 Max=2.99D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.11D-04 Max=5.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.82D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.74D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.51D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.08D-09 Max=3.16D-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 -- -1.18260 -1.11804 -1.08870 -1.02252 -1.00132 Alpha occ. eigenvalues -- -0.91073 -0.85941 -0.77881 -0.73549 -0.73131 Alpha occ. eigenvalues -- -0.64391 -0.61598 -0.61407 -0.57036 -0.55309 Alpha occ. eigenvalues -- -0.54771 -0.54081 -0.53266 -0.52023 -0.50373 Alpha occ. eigenvalues -- -0.47082 -0.46506 -0.44299 -0.43393 -0.43261 Alpha occ. eigenvalues -- -0.40933 -0.40216 -0.33630 -0.33213 Alpha virt. eigenvalues -- -0.04744 -0.01602 0.01081 0.02954 0.04815 Alpha virt. eigenvalues -- 0.06917 0.09615 0.12204 0.12667 0.13871 Alpha virt. eigenvalues -- 0.14859 0.16262 0.17650 0.18631 0.19669 Alpha virt. eigenvalues -- 0.19849 0.20302 0.20530 0.20745 0.20893 Alpha virt. eigenvalues -- 0.21578 0.21724 0.22881 0.28430 0.28839 Alpha virt. eigenvalues -- 0.29605 0.29630 0.33375 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18260 -1.11804 -1.08870 -1.02252 -1.00132 1 1 C 1S 0.08643 0.34807 -0.10972 0.32641 0.30939 2 1PX 0.03678 0.05884 0.01029 -0.15240 0.00005 3 1PY 0.00355 0.03679 0.02099 -0.08036 0.00401 4 1PZ 0.01651 0.04623 -0.01521 0.01368 -0.20596 5 2 C 1S 0.10593 0.34177 -0.00461 -0.10021 0.36961 6 1PX 0.01311 -0.02059 0.04367 -0.12612 -0.05378 7 1PY -0.01230 0.03286 0.03050 -0.11221 -0.00465 8 1PZ 0.04460 0.11734 0.00186 -0.04602 -0.00826 9 3 C 1S 0.10661 0.34199 -0.00477 -0.10096 -0.36908 10 1PX 0.01317 -0.02107 0.04384 -0.12583 0.05410 11 1PY -0.01183 0.03488 0.03067 -0.11274 0.00484 12 1PZ -0.04491 -0.11672 -0.00152 0.04462 -0.00860 13 4 C 1S 0.08664 0.34819 -0.10993 0.32575 -0.30968 14 1PX 0.03690 0.05880 0.01027 -0.15258 -0.00013 15 1PY 0.00376 0.03741 0.02077 -0.07989 -0.00097 16 1PZ -0.01641 -0.04576 0.01535 -0.01491 -0.20602 17 5 C 1S 0.09297 0.34061 0.06353 -0.33065 0.16279 18 1PX -0.01186 -0.06539 0.01477 -0.00156 -0.04739 19 1PY -0.04268 -0.09767 -0.00952 0.02673 -0.06606 20 1PZ 0.01861 0.06021 0.01572 -0.06742 -0.11299 21 6 H 1S 0.02467 0.09750 0.02623 -0.12614 0.06654 22 7 C 1S 0.09319 0.34067 0.06358 -0.33085 -0.16173 23 1PX -0.01192 -0.06557 0.01477 -0.00130 0.04696 24 1PY -0.04259 -0.09680 -0.00930 0.02585 0.06777 25 1PZ -0.01909 -0.06149 -0.01589 0.06770 -0.11225 26 8 H 1S 0.02475 0.09752 0.02627 -0.12620 -0.06615 27 9 H 1S 0.03289 0.10221 -0.00329 -0.02094 -0.17101 28 10 H 1S 0.03258 0.10214 -0.00321 -0.02059 0.17114 29 11 S 1S 0.62948 -0.07290 0.00915 -0.00564 -0.00007 30 1PX 0.12672 -0.09576 0.35982 0.08687 0.00008 31 1PY -0.14917 0.16416 0.30227 0.02266 -0.00003 32 1PZ -0.00072 0.00125 0.00117 -0.00020 -0.06616 33 1D 0 -0.06336 0.01759 -0.00080 -0.00243 -0.00012 34 1D+1 0.00018 -0.00015 -0.00016 -0.00002 0.00533 35 1D-1 0.00049 -0.00009 -0.00045 -0.00017 -0.00597 36 1D+2 0.00724 0.00158 0.08894 0.02907 -0.00008 37 1D-2 0.06387 -0.02851 -0.01130 0.00126 0.00003 38 12 O 1S 0.41583 -0.11379 0.57751 0.17206 0.00005 39 1PX -0.24091 0.03972 -0.18685 -0.03874 0.00000 40 1PY -0.08116 0.04503 -0.01617 -0.01918 0.00002 41 1PZ -0.00009 0.00024 0.00015 -0.00011 -0.01519 42 13 O 1S 0.42521 -0.19153 -0.55978 -0.11514 0.00062 43 1PX 0.11603 -0.05506 -0.03626 -0.00549 0.00011 44 1PY 0.22908 -0.05945 -0.17392 -0.03021 0.00017 45 1PZ 0.00113 -0.00020 -0.00089 -0.00020 -0.01612 46 14 C 1S 0.02378 0.14735 -0.07202 0.34071 -0.31509 47 1PX 0.01710 0.06797 -0.02418 0.06459 -0.10060 48 1PY 0.00552 0.03478 -0.00746 0.03043 -0.04890 49 1PZ -0.01054 -0.05255 0.02397 -0.08872 0.01384 50 15 H 1S 0.00774 0.04810 -0.02281 0.11593 -0.14077 51 16 H 1S 0.00683 0.04989 -0.02829 0.14829 -0.09439 52 17 C 1S 0.02370 0.14726 -0.07190 0.34136 0.31454 53 1PX 0.01705 0.06795 -0.02414 0.06490 0.10044 54 1PY 0.00539 0.03421 -0.00718 0.02956 0.04897 55 1PZ 0.01058 0.05286 -0.02401 0.08901 0.01415 56 18 H 1S 0.00682 0.04987 -0.02826 0.14848 0.09413 57 19 H 1S 0.00770 0.04806 -0.02276 0.11623 0.14058 6 7 8 9 10 O O O O O Eigenvalues -- -0.91073 -0.85941 -0.77881 -0.73549 -0.73131 1 1 C 1S -0.13604 -0.13282 -0.22723 -0.06302 -0.18971 2 1PX 0.15117 -0.23199 0.02957 -0.00667 -0.15560 3 1PY 0.07982 -0.08840 0.00903 -0.06587 -0.05717 4 1PZ 0.09312 -0.07766 -0.30823 0.01495 0.10323 5 2 C 1S 0.29860 -0.20153 0.27534 -0.08076 -0.13941 6 1PX 0.12706 0.10117 0.06015 0.07912 0.20202 7 1PY 0.12400 0.11933 0.00539 -0.06094 0.20882 8 1PZ 0.00523 -0.01246 -0.20719 0.05325 0.02294 9 3 C 1S -0.29877 -0.20102 0.27531 -0.07657 0.14173 10 1PX -0.12701 0.10141 0.06072 0.07293 -0.20424 11 1PY -0.12359 0.11955 0.00201 -0.06782 -0.20705 12 1PZ 0.00361 0.01403 0.20711 -0.05403 0.02205 13 4 C 1S 0.13611 -0.13292 -0.22725 -0.05728 0.19160 14 1PX -0.15164 -0.23181 0.03027 -0.00183 0.15609 15 1PY -0.08057 -0.08882 0.00462 -0.06400 0.05680 16 1PZ 0.09240 0.07687 0.30824 -0.01276 0.10378 17 5 C 1S 0.28096 0.30591 -0.08288 -0.00996 0.25734 18 1PX -0.03168 0.11217 -0.04623 0.05547 0.06306 19 1PY -0.07071 0.14016 -0.09994 -0.02556 0.05435 20 1PZ -0.18628 0.12806 -0.19561 0.04720 -0.16008 21 6 H 1S 0.13965 0.19151 -0.03568 -0.00892 0.20817 22 7 C 1S -0.28027 0.30664 -0.08312 -0.01908 -0.25688 23 1PX 0.03101 0.11166 -0.04559 0.05343 -0.06520 24 1PY 0.07392 0.14204 -0.10305 -0.02659 -0.05089 25 1PZ -0.18535 -0.12571 0.19398 -0.05349 -0.15909 26 8 H 1S -0.13930 0.19189 -0.03585 -0.01616 -0.20771 27 9 H 1S -0.12912 -0.08398 0.25084 -0.05379 0.08302 28 10 H 1S 0.12899 -0.08418 0.25082 -0.05623 -0.08130 29 11 S 1S -0.00038 -0.08893 0.01921 0.50734 -0.00817 30 1PX 0.00032 0.06266 0.00393 -0.06823 0.00086 31 1PY -0.00013 -0.06722 0.00637 0.08516 -0.00151 32 1PZ -0.05525 -0.00063 0.00059 0.00157 0.05313 33 1D 0 -0.00013 -0.00626 0.00692 0.01154 -0.00015 34 1D+1 0.00225 0.00010 -0.00001 -0.00012 -0.00624 35 1D-1 -0.00705 0.00008 -0.00001 -0.00006 0.00038 36 1D+2 -0.00001 -0.00971 -0.00581 -0.00244 0.00011 37 1D-2 0.00005 0.01280 -0.00166 -0.00791 0.00013 38 12 O 1S 0.00054 0.03934 -0.03689 -0.49793 0.00831 39 1PX 0.00003 0.01869 -0.00813 -0.27600 0.00467 40 1PY -0.00003 -0.00704 -0.00152 -0.03566 0.00056 41 1PZ -0.01709 -0.00010 0.00022 0.00048 0.01640 42 13 O 1S 0.00042 0.11441 -0.00354 -0.48496 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C 1S 1.11166 23 1PX 1.02927 24 1PY 1.00287 25 1PZ 0.99428 26 8 H 1S 0.83965 27 9 H 1S 0.83813 28 10 H 1S 0.83819 29 11 S 1S 1.81378 30 1PX 0.81145 31 1PY 0.82612 32 1PZ 0.75788 33 1D 0 0.06612 34 1D+1 0.05407 35 1D-1 0.04708 36 1D+2 0.11190 37 1D-2 0.19288 38 12 O 1S 1.87736 39 1PX 1.45055 40 1PY 1.69589 41 1PZ 1.63691 42 13 O 1S 1.87537 43 1PX 1.64574 44 1PY 1.50030 45 1PZ 1.62482 46 14 C 1S 1.12230 47 1PX 1.06967 48 1PY 1.03468 49 1PZ 1.11621 50 15 H 1S 0.84019 51 16 H 1S 0.83615 52 17 C 1S 1.12232 53 1PX 1.06929 54 1PY 1.03543 55 1PZ 1.11574 56 18 H 1S 0.83615 57 19 H 1S 0.84022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.961141 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.209728 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.210075 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.960902 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137895 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839675 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.138085 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839651 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838127 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.838192 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.681262 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.660712 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.646224 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.342852 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840192 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836146 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.342773 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836151 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.840216 Mulliken charges: 1 1 C 0.038859 2 C -0.209728 3 C -0.210075 4 C 0.039098 5 C -0.137895 6 H 0.160325 7 C -0.138085 8 H 0.160349 9 H 0.161873 10 H 0.161808 11 S 1.318738 12 O -0.660712 13 O -0.646224 14 C -0.342852 15 H 0.159808 16 H 0.163854 17 C -0.342773 18 H 0.163849 19 H 0.159784 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038859 2 C -0.047920 3 C -0.048203 4 C 0.039098 5 C 0.022430 7 C 0.022264 11 S 1.318738 12 O -0.660712 13 O -0.646224 14 C -0.019189 17 C -0.019140 APT charges: 1 1 C 0.038859 2 C -0.209728 3 C -0.210075 4 C 0.039098 5 C -0.137895 6 H 0.160325 7 C -0.138085 8 H 0.160349 9 H 0.161873 10 H 0.161808 11 S 1.318738 12 O -0.660712 13 O -0.646224 14 C -0.342852 15 H 0.159808 16 H 0.163854 17 C -0.342773 18 H 0.163849 19 H 0.159784 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038859 2 C -0.047920 3 C -0.048203 4 C 0.039098 5 C 0.022430 7 C 0.022264 11 S 1.318738 12 O -0.660712 13 O -0.646224 14 C -0.019189 17 C -0.019140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0473 Y= 2.0341 Z= 0.0198 Tot= 2.8860 N-N= 3.468506875998D+02 E-N=-6.215760864739D+02 KE=-3.449936848129D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.182603 -0.931545 2 O -1.118041 -1.094843 3 O -1.088697 -0.880275 4 O -1.022516 -1.011213 5 O -1.001321 -1.004769 6 O -0.910731 -0.910800 7 O -0.859411 -0.860979 8 O -0.778810 -0.775725 9 O -0.735487 -0.621236 10 O -0.731307 -0.734862 11 O -0.643908 -0.627669 12 O -0.615985 -0.578438 13 O -0.614071 -0.618049 14 O -0.570357 -0.486034 15 O -0.553089 -0.408849 16 O -0.547708 -0.447528 17 O -0.540811 -0.526221 18 O -0.532663 -0.431133 19 O -0.520225 -0.528296 20 O -0.503733 -0.484026 21 O -0.470818 -0.401330 22 O -0.465055 -0.451831 23 O -0.442989 -0.433221 24 O -0.433931 -0.317704 25 O -0.432605 -0.272731 26 O -0.409329 -0.369233 27 O -0.402160 -0.403578 28 O -0.336298 -0.278823 29 O -0.332135 -0.358745 30 V -0.047437 -0.293565 31 V -0.016018 -0.165596 32 V 0.010810 -0.278206 33 V 0.029537 -0.248753 34 V 0.048154 -0.091528 35 V 0.069171 -0.246045 36 V 0.096145 -0.050840 37 V 0.122042 -0.218513 38 V 0.126670 -0.223277 39 V 0.138715 -0.238218 40 V 0.148590 -0.189187 41 V 0.162615 -0.206856 42 V 0.176504 -0.234646 43 V 0.186308 -0.241176 44 V 0.196686 -0.184776 45 V 0.198486 -0.218787 46 V 0.203017 -0.244334 47 V 0.205302 -0.243253 48 V 0.207449 -0.225772 49 V 0.208933 -0.228114 50 V 0.215778 -0.223023 51 V 0.217238 -0.265036 52 V 0.228807 -0.250546 53 V 0.284305 -0.082408 54 V 0.288393 -0.130003 55 V 0.296054 -0.114575 56 V 0.296304 -0.097548 57 V 0.333755 -0.039719 Total kinetic energy from orbitals=-3.449936848129D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.913 35.300 85.986 0.249 -0.006 79.337 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 0.000001004 0.000001708 -0.000001526 2 6 -0.006439427 0.008557921 0.000034332 3 6 -0.006566537 0.008717350 0.000222791 4 6 0.000002541 0.000006412 -0.000000677 5 6 -0.000002874 0.000001673 -0.000007029 6 1 0.000001473 -0.000000299 -0.000000534 7 6 -0.000000190 0.000002569 0.000005030 8 1 0.000001819 -0.000000709 0.000000778 9 1 0.000000403 -0.000000379 0.000001330 10 1 -0.000000668 -0.000000155 -0.000000833 11 16 0.013009192 -0.017286518 -0.000255369 12 8 -0.000005100 0.000001069 0.000000433 13 8 0.000000650 0.000002456 0.000000746 14 6 -0.000000611 -0.000001181 0.000002412 15 1 -0.000000123 -0.000000134 -0.000000088 16 1 -0.000000396 -0.000000307 -0.000000200 17 6 -0.000001145 -0.000001567 -0.000001482 18 1 0.000000068 0.000000040 -0.000000144 19 1 -0.000000079 0.000000051 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.017286518 RMS 0.003509373 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010831485 RMS 0.001671393 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01913 0.00197 0.00423 0.00996 0.01153 Eigenvalues --- 0.01389 0.01434 0.01527 0.01663 0.01776 Eigenvalues --- 0.01806 0.01933 0.02111 0.02416 0.02789 Eigenvalues --- 0.04218 0.04240 0.04444 0.04460 0.04828 Eigenvalues --- 0.05325 0.07219 0.08499 0.08568 0.09516 Eigenvalues --- 0.10147 0.10333 0.10668 0.10729 0.11328 Eigenvalues --- 0.13657 0.14506 0.16441 0.25875 0.26008 Eigenvalues --- 0.26698 0.26826 0.26896 0.27364 0.27929 Eigenvalues --- 0.28024 0.33297 0.33364 0.36177 0.39372 Eigenvalues --- 0.48990 0.51086 0.52391 0.58950 0.75910 Eigenvalues --- 0.76526 Eigenvectors required to have negative eigenvalues: R6 R10 D36 D16 D30 1 -0.51116 -0.51029 -0.21923 0.21878 0.21216 D1 D37 D15 D31 D4 1 -0.21180 -0.17995 0.17961 0.16587 -0.16562 RFO step: Lambda0=5.811002649D-03 Lambda=-2.31199968D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.05574826 RMS(Int)= 0.00233844 Iteration 2 RMS(Cart)= 0.00301064 RMS(Int)= 0.00120665 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00120664 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80475 -0.00061 0.00000 0.00174 0.00219 2.80693 R2 2.81717 -0.00147 0.00000 -0.00359 -0.00248 2.81469 R3 2.53159 0.00000 0.00000 -0.00286 -0.00286 2.52873 R4 2.60176 -0.00084 0.00000 0.03504 0.03567 2.63743 R5 2.06077 0.00000 0.00000 0.00021 0.00021 2.06098 R6 4.44086 0.01066 0.00000 -0.17369 -0.17517 4.26569 R7 2.80517 -0.00062 0.00000 0.00156 0.00198 2.80715 R8 2.60215 -0.00084 0.00000 0.03489 0.03550 2.63765 R9 2.06087 0.00000 0.00000 0.00021 0.00021 2.06108 R10 4.42997 0.01083 0.00000 -0.16531 -0.16678 4.26320 R11 2.53151 0.00000 0.00000 -0.00283 -0.00283 2.52868 R12 2.05701 0.00000 0.00000 -0.00297 -0.00297 2.05405 R13 2.71010 -0.00177 0.00000 -0.04352 -0.04213 2.66797 R14 2.05694 0.00000 0.00000 -0.00297 -0.00297 2.05397 R15 2.70634 0.00000 0.00000 0.00279 0.00279 2.70914 R16 2.69722 0.00000 0.00000 0.00327 0.00327 2.70049 R17 2.04137 0.00000 0.00000 -0.00002 -0.00002 2.04135 R18 2.04301 0.00000 0.00000 -0.00016 -0.00016 2.04285 R19 2.04301 0.00000 0.00000 -0.00018 -0.00018 2.04284 R20 2.04137 0.00000 0.00000 -0.00002 -0.00002 2.04135 A1 2.00162 -0.00046 0.00000 -0.02671 -0.02887 1.97275 A2 2.11674 0.00023 0.00000 0.01456 0.01563 2.13237 A3 2.16474 0.00022 0.00000 0.01225 0.01331 2.17805 A4 2.09013 0.00084 0.00000 -0.01791 -0.02436 2.06577 A5 2.03863 -0.00052 0.00000 0.00108 0.00149 2.04012 A6 1.46116 0.00117 0.00000 0.06645 0.06798 1.52914 A7 2.11497 -0.00051 0.00000 -0.01222 -0.01180 2.10316 A8 1.53870 0.00148 0.00000 0.05809 0.05974 1.59844 A9 1.97199 -0.00181 0.00000 -0.03155 -0.03319 1.93880 A10 2.08935 0.00084 0.00000 -0.01770 -0.02397 2.06538 A11 2.03856 -0.00051 0.00000 0.00099 0.00137 2.03993 A12 1.46377 0.00115 0.00000 0.06476 0.06623 1.52999 A13 2.11494 -0.00051 0.00000 -0.01231 -0.01190 2.10304 A14 1.54098 0.00145 0.00000 0.05650 0.05810 1.59908 A15 1.96981 -0.00178 0.00000 -0.02920 -0.03082 1.93899 A16 2.00134 -0.00045 0.00000 -0.02659 -0.02877 1.97257 A17 2.16501 0.00021 0.00000 0.01213 0.01320 2.17820 A18 2.11675 0.00023 0.00000 0.01456 0.01564 2.13239 A19 2.12684 0.00017 0.00000 -0.00423 -0.00325 2.12358 A20 2.06106 -0.00038 0.00000 -0.02785 -0.02995 2.03111 A21 2.07885 0.00031 0.00000 0.02978 0.03093 2.10978 A22 2.06056 -0.00038 0.00000 -0.02767 -0.02978 2.03078 A23 2.12699 0.00017 0.00000 -0.00427 -0.00327 2.12372 A24 2.07909 0.00031 0.00000 0.02971 0.03087 2.10996 A25 1.24138 -0.00465 0.00000 0.01638 0.01450 1.25588 A26 1.89864 0.00084 0.00000 0.02594 0.02589 1.92453 A27 2.00997 0.00118 0.00000 -0.00463 -0.00419 2.00579 A28 1.89962 0.00084 0.00000 0.02541 0.02535 1.92496 A29 2.00803 0.00119 0.00000 -0.00254 -0.00207 2.00596 A30 2.18527 -0.00087 0.00000 -0.03397 -0.03412 2.15114 A31 2.15634 0.00000 0.00000 -0.00012 -0.00012 2.15621 A32 2.15471 0.00000 0.00000 -0.00126 -0.00126 2.15345 A33 1.97214 0.00000 0.00000 0.00139 0.00139 1.97352 A34 2.15471 0.00000 0.00000 -0.00125 -0.00125 2.15346 A35 2.15633 0.00000 0.00000 -0.00013 -0.00013 2.15620 A36 1.97214 0.00000 0.00000 0.00138 0.00138 1.97353 D1 -0.53533 -0.00012 0.00000 -0.14525 -0.14364 -0.67897 D2 2.90070 0.00065 0.00000 -0.03774 -0.03655 2.86415 D3 0.93518 0.00215 0.00000 -0.03570 -0.03441 0.90076 D4 2.59239 -0.00062 0.00000 -0.13711 -0.13631 2.45609 D5 -0.25476 0.00014 0.00000 -0.02960 -0.02922 -0.28398 D6 -2.22028 0.00164 0.00000 -0.02756 -0.02708 -2.24736 D7 -0.00276 0.00001 0.00000 0.00158 0.00158 -0.00118 D8 3.12429 -0.00051 0.00000 0.00987 0.00903 3.13332 D9 -3.13005 0.00053 0.00000 -0.00682 -0.00599 -3.13604 D10 -0.00300 0.00001 0.00000 0.00147 0.00147 -0.00154 D11 -3.12561 0.00028 0.00000 -0.00604 -0.00568 -3.13129 D12 0.01786 0.00028 0.00000 -0.00993 -0.00956 0.00829 D13 0.00078 -0.00028 0.00000 0.00257 0.00220 0.00298 D14 -3.13894 -0.00028 0.00000 -0.00132 -0.00168 -3.14062 D15 -2.78289 0.00076 0.00000 0.13869 0.13794 -2.64495 D16 0.55432 0.00013 0.00000 0.14900 0.14732 0.70164 D17 0.05112 -0.00003 0.00000 0.02860 0.02903 0.08015 D18 -2.89486 -0.00066 0.00000 0.03891 0.03841 -2.85645 D19 2.07446 -0.00136 0.00000 0.02585 0.02540 2.09987 D20 -0.87152 -0.00199 0.00000 0.03616 0.03478 -0.83673 D21 -1.11746 -0.00023 0.00000 0.01769 0.01749 -1.09997 D22 -2.93495 0.00032 0.00000 -0.00740 -0.00768 -2.94263 D23 0.79368 -0.00088 0.00000 0.02192 0.02142 0.81511 D24 0.98051 0.00029 0.00000 -0.01563 -0.01535 0.96516 D25 -0.83698 0.00083 0.00000 -0.04073 -0.04052 -0.87750 D26 2.89165 -0.00037 0.00000 -0.01140 -0.01141 2.88024 D27 3.13252 0.00000 0.00000 -0.00855 -0.00835 3.12416 D28 1.31503 0.00055 0.00000 -0.03365 -0.03353 1.28150 D29 -1.23953 -0.00065 0.00000 -0.00432 -0.00442 -1.24395 D30 0.54008 0.00011 0.00000 0.14254 0.14094 0.68102 D31 -2.58741 0.00061 0.00000 0.13450 0.13372 -2.45369 D32 -2.89911 -0.00064 0.00000 0.03635 0.03517 -2.86394 D33 0.25658 -0.00014 0.00000 0.02832 0.02795 0.28453 D34 -0.93474 -0.00211 0.00000 0.03616 0.03482 -0.89992 D35 2.22096 -0.00161 0.00000 0.02812 0.02760 2.24856 D36 -0.55691 -0.00012 0.00000 -0.14744 -0.14579 -0.70270 D37 2.78094 -0.00075 0.00000 -0.13768 -0.13696 2.64398 D38 2.89557 0.00065 0.00000 -0.03876 -0.03827 2.85731 D39 -0.04976 0.00002 0.00000 -0.02899 -0.02944 -0.07919 D40 0.87335 0.00196 0.00000 -0.03777 -0.03637 0.83698 D41 -2.07198 0.00133 0.00000 -0.02801 -0.02754 -2.09952 D42 1.11631 0.00024 0.00000 -0.01683 -0.01673 1.09958 D43 2.93247 -0.00031 0.00000 0.00902 0.00919 2.94167 D44 -0.79739 0.00089 0.00000 -0.01827 -0.01788 -0.81527 D45 -0.98029 -0.00030 0.00000 0.01532 0.01513 -0.96515 D46 0.83588 -0.00084 0.00000 0.04117 0.04105 0.87694 D47 -2.89399 0.00036 0.00000 0.01388 0.01398 -2.88000 D48 -3.13284 0.00000 0.00000 0.00866 0.00847 -3.12437 D49 -1.31667 -0.00055 0.00000 0.03450 0.03439 -1.28228 D50 1.23664 0.00065 0.00000 0.00722 0.00732 1.24396 D51 3.13884 0.00028 0.00000 0.00152 0.00189 3.14073 D52 -0.00095 0.00028 0.00000 -0.00231 -0.00194 -0.00289 D53 -0.01822 -0.00028 0.00000 0.01002 0.00965 -0.00857 D54 3.12518 -0.00028 0.00000 0.00619 0.00582 3.13099 D55 0.00081 0.00000 0.00000 -0.00047 -0.00049 0.00032 D56 2.95167 0.00059 0.00000 -0.01367 -0.01312 2.93856 D57 -2.95069 -0.00060 0.00000 0.01324 0.01267 -2.93801 D58 0.00018 -0.00001 0.00000 0.00005 0.00004 0.00022 Item Value Threshold Converged? Maximum Force 0.010831 0.000450 NO RMS Force 0.001671 0.000300 NO Maximum Displacement 0.190348 0.001800 NO RMS Displacement 0.056715 0.001200 NO Predicted change in Energy= 2.351176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245288 0.143967 -0.743046 2 6 0 0.006797 0.695300 -1.321513 3 6 0 0.009900 0.676026 1.329883 4 6 0 -1.244016 0.133923 0.746388 5 6 0 0.600145 1.791895 -0.694366 6 1 0 1.198404 2.511085 -1.247828 7 6 0 0.601687 1.781879 0.717429 8 1 0 1.200922 2.493183 1.279873 9 1 0 0.197959 0.459601 2.382198 10 1 0 0.193197 0.493516 -2.376974 11 16 0 1.138645 -0.748632 -0.006440 12 8 0 2.536194 -0.429090 -0.005998 13 8 0 0.641160 -2.088248 -0.015485 14 6 0 -2.253786 -0.302893 1.508042 15 1 0 -2.230715 -0.301558 2.588032 16 1 0 -3.178072 -0.692069 1.104486 17 6 0 -2.255830 -0.284159 -1.508649 18 1 0 -3.178801 -0.680070 -1.108666 19 1 0 -2.234718 -0.268375 -2.588563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485365 0.000000 3 C 2.481053 2.651468 0.000000 4 C 1.489469 2.481107 1.485479 0.000000 5 C 2.474603 1.395670 2.385610 2.868026 0.000000 6 H 3.439431 2.173116 3.380026 3.948824 1.086954 7 C 2.868285 2.385756 1.395787 2.474513 1.411831 8 H 3.949046 3.380167 2.173268 3.439249 2.179532 9 H 3.456840 3.716123 1.090676 2.204820 3.376686 10 H 2.204801 1.090624 3.715871 3.456918 2.163923 11 S 2.649992 2.257307 2.255986 2.650043 2.686540 12 O 3.895028 3.064748 3.063988 3.895261 3.025709 13 O 3.011779 3.139469 3.138426 3.012040 3.939298 14 C 2.506821 3.756728 2.472711 1.338118 4.169371 15 H 3.502234 4.613538 2.749358 2.134214 4.813569 16 H 2.801426 4.237176 3.476443 2.133324 4.866299 17 C 1.338145 2.472618 3.756694 2.506741 3.623485 18 H 2.133351 3.476346 4.237138 2.801286 4.534610 19 H 2.134228 2.749268 4.613504 3.502175 3.983609 6 7 8 9 10 6 H 0.000000 7 C 2.179461 0.000000 8 H 2.527766 1.086913 0.000000 9 H 4.287956 2.163995 2.521212 0.000000 10 H 2.521110 3.376695 4.287973 4.759296 0.000000 11 S 3.488606 2.686223 3.488243 2.837306 2.838351 12 O 3.460702 3.025566 3.460650 3.458410 3.458665 13 O 4.794065 3.939112 4.793829 3.526591 3.527437 14 C 5.237453 3.622853 4.450293 2.712305 4.659973 15 H 5.863757 3.982759 4.614975 2.553466 5.582005 16 H 5.911609 4.533962 5.417766 3.788994 4.989152 17 C 4.451196 4.170052 5.238188 4.659716 2.712287 18 H 5.418742 4.867022 5.912413 4.988736 3.788969 19 H 4.616199 4.814386 5.864693 5.581785 2.553433 11 12 13 14 15 11 S 0.000000 12 O 1.433615 0.000000 13 O 1.429037 2.518740 0.000000 14 C 3.741781 5.025152 3.726840 0.000000 15 H 4.275950 5.428507 4.268282 1.080237 0.000000 16 H 4.457735 5.827107 4.217841 1.081028 1.803024 17 C 3.740966 5.024187 3.725161 3.016750 4.096795 18 H 4.456450 5.825808 4.215461 2.800907 3.835064 19 H 4.275229 5.427437 4.266537 4.096795 5.176703 16 17 18 19 16 H 0.000000 17 C 2.800963 0.000000 18 H 2.213184 1.081022 0.000000 19 H 3.835106 1.080235 1.803020 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 -1.258460 0.106469 -0.745036 2 6 0 -0.021255 0.686958 -1.326987 3 6 0 -0.020751 0.690260 1.324478 4 6 0 -1.258669 0.109095 0.744431 5 6 0 0.541111 1.804668 -0.708633 6 1 0 1.120110 2.535253 -1.267628 7 6 0 0.541262 1.806670 0.703197 8 1 0 1.120137 2.538861 1.260136 9 1 0 0.171920 0.487997 2.378774 10 1 0 0.171843 0.481412 -2.380517 11 16 0 1.148145 -0.714234 0.001395 12 8 0 2.536422 -0.356549 0.000440 13 8 0 0.687530 -2.067000 0.003277 14 6 0 -2.257000 -0.348735 1.508818 15 1 0 -2.235248 -0.337611 2.588779 16 1 0 -3.169809 -0.766485 1.107713 17 6 0 -2.255999 -0.355646 -1.507924 18 1 0 -3.168258 -0.773277 -1.105460 19 1 0 -2.234054 -0.348447 -2.587912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4600906 0.9989006 0.9243539 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.2032966513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_extra_transitionstate_notfrozen_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.004086 0.000448 -0.016018 Ang= 1.90 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) = 0.177569281499E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0005 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 -0.000728821 -0.000363656 -0.000156874 2 6 -0.000558814 -0.005159034 -0.001128208 3 6 -0.000615088 -0.005087295 0.001113866 4 6 -0.000678438 -0.000353822 0.000137634 5 6 0.003326961 0.002879591 0.005377362 6 1 -0.000531806 0.000338215 0.000103805 7 6 0.003288590 0.002887277 -0.005348652 8 1 -0.000526185 0.000336956 -0.000096555 9 1 -0.000378573 0.000401892 0.000234574 10 1 -0.000400603 0.000422620 -0.000250118 11 16 -0.001357293 0.002860037 -0.000018877 12 8 -0.000914304 0.000109702 0.000012703 13 8 -0.000097958 0.000723493 0.000017056 14 6 0.000044428 0.000031883 -0.000254420 15 1 0.000017493 0.000026686 -0.000023305 16 1 0.000023541 -0.000059763 0.000003913 17 6 0.000046650 0.000039518 0.000257314 18 1 0.000023063 -0.000061273 -0.000004042 19 1 0.000017157 0.000026972 0.000022825 ------------------------------------------------------------------- Cartesian Forces: Max 0.005377362 RMS 0.001707317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004599578 RMS 0.000791883 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.03499 0.00197 0.00423 0.00996 0.01262 Eigenvalues --- 0.01388 0.01436 0.01526 0.01672 0.01776 Eigenvalues --- 0.01805 0.01933 0.02125 0.02413 0.02786 Eigenvalues --- 0.04205 0.04288 0.04444 0.04458 0.04864 Eigenvalues --- 0.05348 0.07291 0.08498 0.08570 0.09609 Eigenvalues --- 0.10149 0.10329 0.10668 0.10728 0.11267 Eigenvalues --- 0.13635 0.14504 0.16440 0.25874 0.26004 Eigenvalues --- 0.26694 0.26826 0.26896 0.27359 0.27929 Eigenvalues --- 0.28024 0.33271 0.33326 0.36050 0.39308 Eigenvalues --- 0.48989 0.51028 0.52383 0.58766 0.75910 Eigenvalues --- 0.76523 Eigenvectors required to have negative eigenvalues: R6 R10 D16 D36 D1 1 0.53342 0.53112 -0.19702 0.19693 0.19038 D30 D15 D37 D4 D31 1 -0.18996 -0.17676 0.17663 0.14869 -0.14818 RFO step: Lambda0=3.719714831D-04 Lambda=-3.40812649D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01484466 RMS(Int)= 0.00015999 Iteration 2 RMS(Cart)= 0.00018319 RMS(Int)= 0.00008481 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80693 0.00070 0.00000 -0.00157 -0.00154 2.80539 R2 2.81469 -0.00003 0.00000 -0.00070 -0.00064 2.81405 R3 2.52873 -0.00023 0.00000 0.00054 0.00054 2.52927 R4 2.63743 0.00460 0.00000 -0.00004 0.00001 2.63744 R5 2.06098 0.00010 0.00000 0.00020 0.00020 2.06118 R6 4.26569 -0.00217 0.00000 0.03992 0.03982 4.30551 R7 2.80715 0.00068 0.00000 -0.00174 -0.00172 2.80543 R8 2.63765 0.00456 0.00000 -0.00020 -0.00015 2.63751 R9 2.06108 0.00008 0.00000 0.00012 0.00012 2.06120 R10 4.26320 -0.00215 0.00000 0.04204 0.04194 4.30514 R11 2.52868 -0.00022 0.00000 0.00059 0.00059 2.52927 R12 2.05405 -0.00012 0.00000 -0.00012 -0.00012 2.05393 R13 2.66797 -0.00353 0.00000 -0.00180 -0.00169 2.66628 R14 2.05397 -0.00012 0.00000 -0.00005 -0.00005 2.05392 R15 2.70914 -0.00087 0.00000 -0.00262 -0.00262 2.70652 R16 2.70049 -0.00064 0.00000 -0.00218 -0.00218 2.69831 R17 2.04135 -0.00002 0.00000 -0.00005 -0.00005 2.04130 R18 2.04285 0.00000 0.00000 0.00000 0.00000 2.04284 R19 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 R20 2.04135 -0.00002 0.00000 -0.00005 -0.00005 2.04130 A1 1.97275 -0.00005 0.00000 0.00582 0.00565 1.97840 A2 2.13237 0.00022 0.00000 -0.00251 -0.00242 2.12994 A3 2.17805 -0.00017 0.00000 -0.00332 -0.00324 2.17481 A4 2.06577 0.00026 0.00000 0.01132 0.01097 2.07674 A5 2.04012 -0.00014 0.00000 -0.00267 -0.00257 2.03755 A6 1.52914 -0.00006 0.00000 -0.01231 -0.01213 1.51700 A7 2.10316 -0.00012 0.00000 -0.00301 -0.00288 2.10028 A8 1.59844 -0.00051 0.00000 -0.01697 -0.01684 1.58161 A9 1.93880 0.00061 0.00000 0.01729 0.01715 1.95595 A10 2.06538 0.00026 0.00000 0.01176 0.01139 2.07677 A11 2.03993 -0.00013 0.00000 -0.00249 -0.00240 2.03753 A12 1.52999 -0.00007 0.00000 -0.01317 -0.01299 1.51701 A13 2.10304 -0.00011 0.00000 -0.00295 -0.00283 2.10021 A14 1.59908 -0.00051 0.00000 -0.01755 -0.01740 1.58168 A15 1.93899 0.00060 0.00000 0.01718 0.01704 1.95603 A16 1.97257 -0.00003 0.00000 0.00596 0.00578 1.97835 A17 2.17820 -0.00018 0.00000 -0.00346 -0.00337 2.17484 A18 2.13239 0.00021 0.00000 -0.00251 -0.00242 2.12997 A19 2.12358 0.00020 0.00000 -0.00108 -0.00107 2.12251 A20 2.03111 -0.00006 0.00000 0.00626 0.00605 2.03716 A21 2.10978 -0.00007 0.00000 -0.00141 -0.00140 2.10839 A22 2.03078 -0.00004 0.00000 0.00658 0.00637 2.03715 A23 2.12372 0.00019 0.00000 -0.00122 -0.00122 2.12250 A24 2.10996 -0.00008 0.00000 -0.00157 -0.00155 2.10841 A25 1.25588 0.00082 0.00000 -0.00572 -0.00587 1.25001 A26 1.92453 -0.00015 0.00000 -0.00297 -0.00297 1.92156 A27 2.00579 -0.00044 0.00000 -0.00409 -0.00407 2.00171 A28 1.92496 -0.00016 0.00000 -0.00370 -0.00369 1.92127 A29 2.00596 -0.00044 0.00000 -0.00407 -0.00405 2.00191 A30 2.15114 0.00045 0.00000 0.01188 0.01187 2.16302 A31 2.15621 -0.00004 0.00000 -0.00016 -0.00016 2.15605 A32 2.15345 0.00002 0.00000 0.00030 0.00030 2.15375 A33 1.97352 0.00002 0.00000 -0.00014 -0.00014 1.97338 A34 2.15346 0.00002 0.00000 0.00029 0.00029 2.15375 A35 2.15620 -0.00004 0.00000 -0.00015 -0.00015 2.15605 A36 1.97353 0.00002 0.00000 -0.00014 -0.00014 1.97339 D1 -0.67897 0.00020 0.00000 0.03380 0.03391 -0.64506 D2 2.86415 0.00021 0.00000 0.02005 0.02011 2.88425 D3 0.90076 -0.00042 0.00000 0.00745 0.00751 0.90828 D4 2.45609 0.00022 0.00000 0.03225 0.03231 2.48840 D5 -0.28398 0.00024 0.00000 0.01850 0.01851 -0.26547 D6 -2.24736 -0.00040 0.00000 0.00590 0.00592 -2.24144 D7 -0.00118 0.00001 0.00000 0.00133 0.00133 0.00015 D8 3.13332 0.00003 0.00000 0.00009 0.00005 3.13337 D9 -3.13604 -0.00002 0.00000 0.00292 0.00297 -3.13307 D10 -0.00154 0.00000 0.00000 0.00168 0.00169 0.00015 D11 -3.13129 -0.00007 0.00000 -0.00081 -0.00079 -3.13207 D12 0.00829 -0.00003 0.00000 0.00086 0.00088 0.00917 D13 0.00298 -0.00004 0.00000 -0.00251 -0.00253 0.00045 D14 -3.14062 0.00000 0.00000 -0.00085 -0.00087 -3.14149 D15 -2.64495 0.00012 0.00000 -0.01520 -0.01526 -2.66020 D16 0.70164 -0.00022 0.00000 -0.03545 -0.03558 0.66606 D17 0.08015 0.00011 0.00000 -0.00069 -0.00071 0.07944 D18 -2.85645 -0.00023 0.00000 -0.02094 -0.02103 -2.87748 D19 2.09987 0.00046 0.00000 0.00782 0.00783 2.10769 D20 -0.83673 0.00012 0.00000 -0.01243 -0.01249 -0.84923 D21 -1.09997 0.00003 0.00000 -0.00329 -0.00331 -1.10328 D22 -2.94263 -0.00008 0.00000 0.00171 0.00172 -2.94091 D23 0.81511 -0.00008 0.00000 -0.00926 -0.00927 0.80583 D24 0.96516 0.00030 0.00000 0.00847 0.00847 0.97363 D25 -0.87750 0.00020 0.00000 0.01348 0.01349 -0.86400 D26 2.88024 0.00020 0.00000 0.00251 0.00250 2.88274 D27 3.12416 0.00011 0.00000 0.00197 0.00195 3.12611 D28 1.28150 0.00000 0.00000 0.00698 0.00697 1.28848 D29 -1.24395 0.00000 0.00000 -0.00400 -0.00402 -1.24796 D30 0.68102 -0.00021 0.00000 -0.03607 -0.03618 0.64484 D31 -2.45369 -0.00023 0.00000 -0.03486 -0.03493 -2.48862 D32 -2.86394 -0.00020 0.00000 -0.02066 -0.02071 -2.88465 D33 0.28453 -0.00022 0.00000 -0.01945 -0.01946 0.26507 D34 -0.89992 0.00042 0.00000 -0.00861 -0.00867 -0.90859 D35 2.24856 0.00039 0.00000 -0.00740 -0.00742 2.24114 D36 -0.70270 0.00023 0.00000 0.03649 0.03663 -0.66608 D37 2.64398 -0.00011 0.00000 0.01611 0.01617 2.66015 D38 2.85731 0.00022 0.00000 0.02023 0.02032 2.87763 D39 -0.07919 -0.00012 0.00000 -0.00015 -0.00013 -0.07933 D40 0.83698 -0.00013 0.00000 0.01221 0.01227 0.84925 D41 -2.09952 -0.00047 0.00000 -0.00817 -0.00818 -2.10770 D42 1.09958 -0.00003 0.00000 0.00373 0.00376 1.10333 D43 2.94167 0.00009 0.00000 -0.00032 -0.00031 2.94136 D44 -0.81527 0.00007 0.00000 0.00973 0.00975 -0.80552 D45 -0.96515 -0.00031 0.00000 -0.00845 -0.00845 -0.97360 D46 0.87694 -0.00019 0.00000 -0.01250 -0.01252 0.86442 D47 -2.88000 -0.00021 0.00000 -0.00245 -0.00246 -2.88246 D48 -3.12437 -0.00011 0.00000 -0.00171 -0.00169 -3.12606 D49 -1.28228 0.00001 0.00000 -0.00576 -0.00575 -1.28804 D50 1.24396 -0.00001 0.00000 0.00429 0.00431 1.24827 D51 3.14073 0.00000 0.00000 0.00077 0.00079 3.14152 D52 -0.00289 0.00004 0.00000 0.00247 0.00249 -0.00040 D53 -0.00857 0.00003 0.00000 -0.00054 -0.00057 -0.00914 D54 3.13099 0.00007 0.00000 0.00115 0.00113 3.13212 D55 0.00032 0.00000 0.00000 -0.00027 -0.00026 0.00006 D56 2.93856 0.00037 0.00000 0.01998 0.02004 2.95860 D57 -2.93801 -0.00037 0.00000 -0.02038 -0.02044 -2.95845 D58 0.00022 0.00000 0.00000 -0.00013 -0.00013 0.00009 Item Value Threshold Converged? Maximum Force 0.004600 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.057818 0.001800 NO RMS Displacement 0.014803 0.001200 NO Predicted change in Energy= 1.627549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245192 0.147193 -0.742826 2 6 0 -0.002447 0.709622 -1.328614 3 6 0 -0.000062 0.691593 1.337374 4 6 0 -1.243838 0.137006 0.746271 5 6 0 0.616607 1.787747 -0.694323 6 1 0 1.219138 2.504183 -1.246600 7 6 0 0.617847 1.778242 0.716580 8 1 0 1.221281 2.487217 1.277418 9 1 0 0.172770 0.490197 2.395337 10 1 0 0.168577 0.522361 -2.389449 11 16 0 1.137154 -0.754562 -0.006310 12 8 0 2.532802 -0.432929 -0.005013 13 8 0 0.626512 -2.087986 -0.015041 14 6 0 -2.251711 -0.311251 1.504331 15 1 0 -2.232129 -0.310537 2.584364 16 1 0 -3.169953 -0.711303 1.097627 17 6 0 -2.254536 -0.290520 -1.505084 18 1 0 -3.172111 -0.695924 -1.102199 19 1 0 -2.236926 -0.275070 -2.585041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484550 0.000000 3 C 2.484744 2.666050 0.000000 4 C 1.489132 2.484771 1.484571 0.000000 5 C 2.481948 1.395674 2.389483 2.874285 0.000000 6 H 3.447044 2.172428 3.383615 3.954909 1.086891 7 C 2.874213 2.389462 1.395708 2.482017 1.410936 8 H 3.954819 3.383601 2.172450 3.447089 2.177764 9 H 3.460683 3.734522 1.090741 2.202485 3.380329 10 H 2.202467 1.090728 3.734473 3.460658 2.162263 11 S 2.651640 2.278380 2.278182 2.651489 2.684710 12 O 3.892833 3.079745 3.079278 3.892591 3.013031 13 O 3.004825 3.153993 3.153995 3.004729 3.934823 14 C 2.504588 3.758583 2.470526 1.338431 4.179369 15 H 3.500536 4.617749 2.746156 2.134385 4.823680 16 H 2.798032 4.235418 3.474738 2.133775 4.877947 17 C 1.338434 2.470492 3.758559 2.504573 3.635930 18 H 2.133779 3.474708 4.235401 2.798009 4.548557 19 H 2.134385 2.746111 4.617720 3.500524 3.996583 6 7 8 9 10 6 H 0.000000 7 C 2.177755 0.000000 8 H 2.524076 1.086885 0.000000 9 H 4.291238 2.162262 2.517381 0.000000 10 H 2.517419 3.380310 4.291242 4.784895 0.000000 11 S 3.487758 2.684650 3.487717 2.871823 2.871937 12 O 3.448750 3.012810 3.448474 3.490500 3.491084 13 O 4.791237 3.934852 4.791314 3.558487 3.558289 14 C 5.247959 3.636055 4.465937 2.704500 4.659852 15 H 5.874536 3.996746 4.632665 2.541741 5.585331 16 H 5.924429 4.548676 5.435604 3.781725 4.982710 17 C 4.465824 4.179252 5.247804 4.659894 2.704506 18 H 5.435494 4.877831 5.924261 4.982757 3.781723 19 H 4.632499 4.823538 5.874353 5.585376 2.541771 11 12 13 14 15 11 S 0.000000 12 O 1.432230 0.000000 13 O 1.427883 2.524530 0.000000 14 C 3.736706 5.018415 3.708025 0.000000 15 H 4.273268 5.424428 4.253006 1.080211 0.000000 16 H 4.446540 5.815042 4.188846 1.081026 1.802918 17 C 3.737007 5.018874 3.708308 3.009487 4.089558 18 H 4.446817 5.815412 4.189187 2.790897 3.823982 19 H 4.273662 5.425105 4.253333 4.089558 5.169529 16 17 18 19 16 H 0.000000 17 C 2.790904 0.000000 18 H 2.199881 1.081024 0.000000 19 H 3.823987 1.080211 1.802916 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 -1.257039 0.121712 -0.744364 2 6 0 -0.025093 0.704936 -1.332624 3 6 0 -0.024687 0.703135 1.333425 4 6 0 -1.256788 0.120590 0.744767 5 6 0 0.572063 1.798870 -0.704437 6 1 0 1.160858 2.523665 -1.260607 7 6 0 0.572255 1.797952 0.706498 8 1 0 1.161126 2.522062 1.263468 9 1 0 0.151149 0.511605 2.392724 10 1 0 0.150513 0.514644 -2.392170 11 16 0 1.141951 -0.728476 -0.000575 12 8 0 2.530995 -0.379424 -0.000180 13 8 0 0.657663 -2.071724 -0.001579 14 6 0 -2.256306 -0.342816 1.504778 15 1 0 -2.237687 -0.335163 2.584802 16 1 0 -3.166138 -0.763331 1.099822 17 6 0 -2.256903 -0.340408 -1.504708 18 1 0 -3.166673 -0.761347 -1.100058 19 1 0 -2.238655 -0.331167 -2.584725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4554398 0.9996308 0.9238809 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0699849111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_extra_transitionstate_notfrozen_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001181 -0.000087 0.004730 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) = 0.177601477740E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0005 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 0.000122957 0.000061941 0.000060697 2 6 -0.000263149 0.000529774 -0.000116603 3 6 -0.000270396 0.000547326 0.000123980 4 6 0.000136244 0.000082105 -0.000059457 5 6 -0.000255089 -0.000006575 -0.000674576 6 1 0.000142366 -0.000057438 -0.000009871 7 6 -0.000273709 -0.000032881 0.000684836 8 1 0.000144321 -0.000058395 0.000009383 9 1 0.000065174 -0.000086875 -0.000049710 10 1 0.000063455 -0.000083629 0.000042046 11 16 0.000273040 -0.000684049 -0.000005263 12 8 0.000075247 0.000022399 -0.000004407 13 8 0.000071114 -0.000104269 -0.000000185 14 6 -0.000009977 -0.000064384 0.000049578 15 1 -0.000005323 -0.000004405 0.000000285 16 1 -0.000000347 0.000003614 0.000003093 17 6 -0.000009483 -0.000062970 -0.000050504 18 1 -0.000000807 0.000002913 -0.000002564 19 1 -0.000005636 -0.000004200 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684836 RMS 0.000210317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547811 RMS 0.000093538 Search for a saddle point. Step number 3 out of a maximum of 114 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 --- -0.04171 0.00197 0.00423 0.00996 0.01283 Eigenvalues --- 0.01389 0.01453 0.01527 0.01669 0.01781 Eigenvalues --- 0.01805 0.01933 0.02330 0.02414 0.02787 Eigenvalues --- 0.04210 0.04295 0.04444 0.04461 0.04869 Eigenvalues --- 0.05446 0.07366 0.08498 0.08570 0.09679 Eigenvalues --- 0.10149 0.10333 0.10668 0.10728 0.11291 Eigenvalues --- 0.13644 0.14505 0.16442 0.25874 0.26006 Eigenvalues --- 0.26695 0.26826 0.26896 0.27362 0.27929 Eigenvalues --- 0.28024 0.33281 0.33339 0.36104 0.39342 Eigenvalues --- 0.48989 0.51051 0.52385 0.58778 0.75910 Eigenvalues --- 0.76524 Eigenvectors required to have negative eigenvalues: R10 R6 D36 D16 D30 1 0.53332 0.53297 0.19776 -0.19701 -0.19081 D1 D37 D15 D31 D4 1 0.18942 0.17327 -0.17258 -0.15400 0.15229 RFO step: Lambda0=1.062359431D-05 Lambda=-6.13884152D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191874 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80539 -0.00007 0.00000 0.00009 0.00009 2.80548 R2 2.81405 0.00004 0.00000 0.00006 0.00006 2.81411 R3 2.52927 0.00006 0.00000 -0.00003 -0.00003 2.52924 R4 2.63744 -0.00017 0.00000 0.00124 0.00124 2.63868 R5 2.06118 -0.00002 0.00000 -0.00008 -0.00008 2.06110 R6 4.30551 0.00045 0.00000 -0.00732 -0.00732 4.29819 R7 2.80543 -0.00009 0.00000 0.00006 0.00006 2.80549 R8 2.63751 -0.00019 0.00000 0.00120 0.00120 2.63870 R9 2.06120 -0.00002 0.00000 -0.00010 -0.00010 2.06110 R10 4.30514 0.00045 0.00000 -0.00709 -0.00709 4.29805 R11 2.52927 0.00006 0.00000 -0.00003 -0.00003 2.52924 R12 2.05393 0.00005 0.00000 -0.00001 -0.00001 2.05392 R13 2.66628 0.00055 0.00000 -0.00030 -0.00030 2.66599 R14 2.05392 0.00005 0.00000 0.00000 0.00000 2.05392 R15 2.70652 0.00008 0.00000 0.00042 0.00042 2.70694 R16 2.69831 0.00007 0.00000 0.00029 0.00029 2.69859 R17 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R18 2.04284 0.00000 0.00000 -0.00001 -0.00001 2.04283 R19 2.04284 0.00000 0.00000 -0.00001 -0.00001 2.04283 R20 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A1 1.97840 0.00003 0.00000 -0.00091 -0.00091 1.97749 A2 2.12994 -0.00004 0.00000 0.00049 0.00050 2.13044 A3 2.17481 0.00001 0.00000 0.00043 0.00043 2.17524 A4 2.07674 0.00002 0.00000 -0.00105 -0.00106 2.07568 A5 2.03755 0.00003 0.00000 0.00040 0.00040 2.03795 A6 1.51700 -0.00006 0.00000 0.00167 0.00167 1.51868 A7 2.10028 -0.00002 0.00000 -0.00002 -0.00002 2.10026 A8 1.58161 0.00011 0.00000 0.00237 0.00237 1.58398 A9 1.95595 -0.00010 0.00000 -0.00251 -0.00251 1.95344 A10 2.07677 0.00002 0.00000 -0.00110 -0.00111 2.07566 A11 2.03753 0.00003 0.00000 0.00041 0.00041 2.03795 A12 1.51701 -0.00006 0.00000 0.00172 0.00173 1.51873 A13 2.10021 -0.00002 0.00000 0.00004 0.00005 2.10025 A14 1.58168 0.00011 0.00000 0.00232 0.00232 1.58400 A15 1.95603 -0.00010 0.00000 -0.00258 -0.00258 1.95345 A16 1.97835 0.00004 0.00000 -0.00087 -0.00087 1.97748 A17 2.17484 0.00000 0.00000 0.00041 0.00041 2.17525 A18 2.12997 -0.00004 0.00000 0.00047 0.00047 2.13044 A19 2.12251 0.00002 0.00000 0.00001 0.00001 2.12252 A20 2.03716 -0.00005 0.00000 -0.00111 -0.00112 2.03605 A21 2.10839 0.00002 0.00000 0.00053 0.00053 2.10891 A22 2.03715 -0.00004 0.00000 -0.00111 -0.00112 2.03603 A23 2.12250 0.00001 0.00000 0.00002 0.00002 2.12252 A24 2.10841 0.00002 0.00000 0.00051 0.00051 2.10892 A25 1.25001 -0.00010 0.00000 0.00114 0.00114 1.25115 A26 1.92156 0.00000 0.00000 -0.00090 -0.00090 1.92066 A27 2.00171 0.00008 0.00000 0.00228 0.00228 2.00399 A28 1.92127 0.00000 0.00000 -0.00049 -0.00049 1.92077 A29 2.00191 0.00008 0.00000 0.00196 0.00196 2.00387 A30 2.16302 -0.00006 0.00000 -0.00232 -0.00232 2.16070 A31 2.15605 0.00001 0.00000 0.00001 0.00001 2.15607 A32 2.15375 0.00000 0.00000 -0.00002 -0.00002 2.15373 A33 1.97338 -0.00001 0.00000 0.00000 0.00000 1.97339 A34 2.15375 0.00000 0.00000 -0.00002 -0.00002 2.15373 A35 2.15605 0.00001 0.00000 0.00002 0.00002 2.15607 A36 1.97339 -0.00001 0.00000 0.00000 0.00000 1.97339 D1 -0.64506 -0.00001 0.00000 -0.00479 -0.00478 -0.64985 D2 2.88425 -0.00006 0.00000 -0.00297 -0.00297 2.88128 D3 0.90828 0.00008 0.00000 -0.00108 -0.00107 0.90720 D4 2.48840 0.00001 0.00000 -0.00307 -0.00307 2.48534 D5 -0.26547 -0.00004 0.00000 -0.00125 -0.00125 -0.26672 D6 -2.24144 0.00010 0.00000 0.00064 0.00064 -2.24080 D7 0.00015 0.00000 0.00000 -0.00023 -0.00023 -0.00008 D8 3.13337 0.00002 0.00000 0.00153 0.00153 3.13490 D9 -3.13307 -0.00002 0.00000 -0.00200 -0.00200 -3.13507 D10 0.00015 0.00000 0.00000 -0.00024 -0.00024 -0.00009 D11 -3.13207 -0.00001 0.00000 -0.00097 -0.00097 -3.13304 D12 0.00917 -0.00001 0.00000 -0.00138 -0.00138 0.00779 D13 0.00045 0.00001 0.00000 0.00094 0.00094 0.00139 D14 -3.14149 0.00001 0.00000 0.00053 0.00053 -3.14096 D15 -2.66020 -0.00009 0.00000 0.00162 0.00162 -2.65859 D16 0.66606 -0.00002 0.00000 0.00503 0.00503 0.67109 D17 0.07944 -0.00002 0.00000 -0.00018 -0.00018 0.07926 D18 -2.87748 0.00004 0.00000 0.00323 0.00323 -2.87425 D19 2.10769 -0.00008 0.00000 -0.00163 -0.00163 2.10606 D20 -0.84923 -0.00001 0.00000 0.00178 0.00178 -0.84745 D21 -1.10328 -0.00002 0.00000 0.00033 0.00033 -1.10295 D22 -2.94091 0.00001 0.00000 0.00033 0.00033 -2.94059 D23 0.80583 0.00002 0.00000 0.00251 0.00251 0.80835 D24 0.97363 -0.00001 0.00000 -0.00088 -0.00088 0.97275 D25 -0.86400 0.00002 0.00000 -0.00089 -0.00089 -0.86489 D26 2.88274 0.00003 0.00000 0.00130 0.00130 2.88404 D27 3.12611 -0.00001 0.00000 -0.00044 -0.00044 3.12567 D28 1.28848 0.00002 0.00000 -0.00045 -0.00045 1.28803 D29 -1.24796 0.00003 0.00000 0.00174 0.00174 -1.24622 D30 0.64484 0.00001 0.00000 0.00513 0.00512 0.64997 D31 -2.48862 -0.00001 0.00000 0.00341 0.00341 -2.48521 D32 -2.88465 0.00006 0.00000 0.00340 0.00339 -2.88125 D33 0.26507 0.00004 0.00000 0.00168 0.00168 0.26676 D34 -0.90859 -0.00008 0.00000 0.00144 0.00144 -0.90714 D35 2.24114 -0.00010 0.00000 -0.00027 -0.00027 2.24087 D36 -0.66608 0.00002 0.00000 -0.00504 -0.00504 -0.67112 D37 2.66015 0.00009 0.00000 -0.00160 -0.00160 2.65855 D38 2.87763 -0.00005 0.00000 -0.00332 -0.00332 2.87431 D39 -0.07933 0.00002 0.00000 0.00012 0.00012 -0.07921 D40 0.84925 0.00001 0.00000 -0.00177 -0.00176 0.84749 D41 -2.10770 0.00008 0.00000 0.00168 0.00168 -2.10603 D42 1.10333 0.00002 0.00000 -0.00041 -0.00041 1.10292 D43 2.94136 -0.00001 0.00000 -0.00094 -0.00094 2.94041 D44 -0.80552 -0.00002 0.00000 -0.00301 -0.00301 -0.80853 D45 -0.97360 0.00001 0.00000 0.00085 0.00085 -0.97275 D46 0.86442 -0.00003 0.00000 0.00032 0.00032 0.86474 D47 -2.88246 -0.00003 0.00000 -0.00175 -0.00175 -2.88421 D48 -3.12606 0.00001 0.00000 0.00038 0.00038 -3.12568 D49 -1.28804 -0.00002 0.00000 -0.00015 -0.00015 -1.28819 D50 1.24827 -0.00003 0.00000 -0.00221 -0.00221 1.24605 D51 3.14152 -0.00001 0.00000 -0.00056 -0.00056 3.14096 D52 -0.00040 -0.00001 0.00000 -0.00099 -0.00099 -0.00140 D53 -0.00914 0.00001 0.00000 0.00134 0.00134 -0.00780 D54 3.13212 0.00001 0.00000 0.00091 0.00091 3.13303 D55 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D56 2.95860 -0.00007 0.00000 -0.00353 -0.00353 2.95507 D57 -2.95845 0.00007 0.00000 0.00338 0.00338 -2.95508 D58 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.008225 0.001800 NO RMS Displacement 0.001920 0.001200 NO Predicted change in Energy= 2.243794D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245750 0.147515 -0.742825 2 6 0 -0.001427 0.707834 -1.327400 3 6 0 0.000963 0.689690 1.336222 4 6 0 -1.244445 0.137423 0.746304 5 6 0 0.615146 1.788825 -0.694125 6 1 0 1.217863 2.504745 -1.246859 7 6 0 0.616418 1.779222 0.716621 8 1 0 1.220135 2.487553 1.277970 9 1 0 0.176184 0.485845 2.393268 10 1 0 0.171931 0.518371 -2.387422 11 16 0 1.135778 -0.753394 -0.006437 12 8 0 2.531425 -0.430760 -0.005606 13 8 0 0.629087 -2.088487 -0.014921 14 6 0 -2.252187 -0.310339 1.504804 15 1 0 -2.232042 -0.309854 2.584826 16 1 0 -3.171043 -0.709368 1.098501 17 6 0 -2.254795 -0.290026 -1.505548 18 1 0 -3.172904 -0.694614 -1.103073 19 1 0 -2.236553 -0.274902 -2.585498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484596 0.000000 3 C 2.484086 2.663685 0.000000 4 C 1.489164 2.484092 1.484602 0.000000 5 C 2.481774 1.396331 2.389064 2.874029 0.000000 6 H 3.446733 2.173026 3.383427 3.954728 1.086888 7 C 2.874042 2.389064 1.396342 2.481773 1.410779 8 H 3.954741 3.383425 2.173036 3.446728 2.177933 9 H 3.459977 3.731514 1.090689 2.202742 3.379710 10 H 2.202736 1.090685 3.731501 3.459983 2.162810 11 S 2.650581 2.274504 2.274430 2.650592 2.684558 12 O 3.891650 3.075528 3.075573 3.891708 3.012099 13 O 3.007418 3.152707 3.152522 3.007368 3.936377 14 C 2.504872 3.758188 2.470862 1.338416 4.178920 15 H 3.500746 4.617017 2.746709 2.134378 4.823116 16 H 2.798480 4.235555 3.474981 2.133747 4.877469 17 C 1.338417 2.470856 3.758183 2.504867 3.635463 18 H 2.133749 3.474975 4.235550 2.798470 4.547970 19 H 2.134378 2.746702 4.617012 3.500742 3.996054 6 7 8 9 10 6 H 0.000000 7 C 2.177928 0.000000 8 H 2.524888 1.086886 0.000000 9 H 4.290871 2.162817 2.518047 0.000000 10 H 2.518043 3.379703 4.290863 4.780802 0.000000 11 S 3.487242 2.684528 3.487199 2.866203 2.866266 12 O 3.447222 3.012122 3.447260 3.484526 3.484409 13 O 4.791880 3.936304 4.791769 3.554107 3.554359 14 C 5.247628 3.635436 4.465050 2.705598 4.659671 15 H 5.874149 3.996017 4.631510 2.543498 5.584648 16 H 5.923996 4.547942 5.434607 3.782708 4.983420 17 C 4.465089 4.178957 5.247671 4.659657 2.705587 18 H 5.434649 4.877511 5.924048 4.983400 3.782698 19 H 4.631564 4.823158 5.874201 5.584635 2.543484 11 12 13 14 15 11 S 0.000000 12 O 1.432453 0.000000 13 O 1.428034 2.523298 0.000000 14 C 3.736102 5.017846 3.711215 0.000000 15 H 4.272422 5.423613 4.255383 1.080210 0.000000 16 H 4.446520 5.815051 4.193169 1.081019 1.802913 17 C 3.736045 5.017722 3.711228 3.010422 4.090486 18 H 4.446438 5.814930 4.193101 2.792205 3.825423 19 H 4.272368 5.423444 4.255449 4.090486 5.170444 16 17 18 19 16 H 0.000000 17 C 2.792209 0.000000 18 H 2.201625 1.081019 0.000000 19 H 3.825426 1.080210 1.802913 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 -1.257200 0.121012 -0.744600 2 6 0 -0.023629 0.701978 -1.331803 3 6 0 -0.023638 0.701727 1.331882 4 6 0 -1.257237 0.120922 0.744564 5 6 0 0.570727 1.799206 -0.705248 6 1 0 1.159700 2.523223 -1.262235 7 6 0 0.570729 1.799080 0.705531 8 1 0 1.159698 2.522993 1.262654 9 1 0 0.154497 0.508483 2.390431 10 1 0 0.154549 0.508895 -2.390371 11 16 0 1.140963 -0.727521 -0.000028 12 8 0 2.529935 -0.377264 -0.000106 13 8 0 0.660858 -2.072430 0.000000 14 6 0 -2.256686 -0.341653 1.505145 15 1 0 -2.237673 -0.333533 2.585157 16 1 0 -3.167026 -0.761544 1.100703 17 6 0 -2.256579 -0.341560 -1.505277 18 1 0 -3.166900 -0.761578 -1.100922 19 1 0 -2.237523 -0.333313 -2.585287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558432 0.9999566 0.9241428 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0979959237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_extra_transitionstate_notfrozen_attempt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000312 0.000061 -0.000206 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.177621873608E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0005 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 -0.000016136 0.000015737 -0.000001483 2 6 -0.000023897 -0.000115053 -0.000032021 3 6 -0.000021948 -0.000106822 0.000030945 4 6 -0.000011963 0.000015857 0.000001029 5 6 0.000046892 0.000072509 0.000077288 6 1 0.000003841 0.000000474 0.000000157 7 6 0.000041816 0.000068673 -0.000073910 8 1 0.000003865 0.000000561 -0.000000211 9 1 -0.000008119 0.000004401 0.000001668 10 1 -0.000008704 0.000005564 -0.000003418 11 16 0.000010140 0.000045141 -0.000000257 12 8 -0.000008095 -0.000001436 0.000001129 13 8 -0.000012032 0.000013665 -0.000000793 14 6 0.000002033 -0.000009035 -0.000002209 15 1 -0.000000185 0.000000431 -0.000000139 16 1 0.000000296 -0.000001087 0.000000437 17 6 0.000002297 -0.000008792 0.000002104 18 1 0.000000188 -0.000001237 -0.000000351 19 1 -0.000000290 0.000000449 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115053 RMS 0.000031597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096266 RMS 0.000014245 Search for a saddle point. Step number 4 out of a maximum of 114 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 --- -0.04394 0.00197 0.00423 0.00996 0.01271 Eigenvalues --- 0.01389 0.01490 0.01526 0.01667 0.01778 Eigenvalues --- 0.01805 0.01933 0.02414 0.02432 0.02787 Eigenvalues --- 0.04209 0.04293 0.04444 0.04461 0.04856 Eigenvalues --- 0.05570 0.07411 0.08498 0.08571 0.09723 Eigenvalues --- 0.10141 0.10333 0.10668 0.10728 0.11287 Eigenvalues --- 0.13643 0.14505 0.16444 0.25874 0.26007 Eigenvalues --- 0.26695 0.26826 0.26896 0.27361 0.27929 Eigenvalues --- 0.28024 0.33280 0.33331 0.36172 0.39400 Eigenvalues --- 0.48990 0.51047 0.52388 0.58699 0.75910 Eigenvalues --- 0.76523 Eigenvectors required to have negative eigenvalues: R10 R6 D36 D16 D30 1 0.53362 0.53338 0.19942 -0.19834 -0.19324 D1 D37 D15 D31 D4 1 0.19060 0.16421 -0.16351 -0.15159 0.14843 RFO step: Lambda0=6.950221223D-08 Lambda=-1.07395229D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025171 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80548 0.00001 0.00000 -0.00003 -0.00003 2.80544 R2 2.81411 0.00000 0.00000 -0.00002 -0.00002 2.81410 R3 2.52924 0.00000 0.00000 0.00001 0.00001 2.52926 R4 2.63868 0.00010 0.00000 0.00007 0.00007 2.63876 R5 2.06110 0.00000 0.00000 -0.00001 -0.00001 2.06109 R6 4.29819 -0.00003 0.00000 0.00044 0.00044 4.29863 R7 2.80549 0.00001 0.00000 -0.00004 -0.00004 2.80545 R8 2.63870 0.00009 0.00000 0.00006 0.00006 2.63876 R9 2.06110 0.00000 0.00000 -0.00001 -0.00001 2.06109 R10 4.29805 -0.00002 0.00000 0.00057 0.00057 4.29862 R11 2.52924 0.00000 0.00000 0.00002 0.00002 2.52926 R12 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R13 2.66599 -0.00004 0.00000 0.00001 0.00001 2.66599 R14 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R15 2.70694 -0.00001 0.00000 -0.00004 -0.00004 2.70690 R16 2.69859 -0.00001 0.00000 -0.00003 -0.00003 2.69856 R17 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R18 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R19 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R20 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A1 1.97749 0.00000 0.00000 0.00006 0.00006 1.97755 A2 2.13044 0.00000 0.00000 -0.00002 -0.00002 2.13042 A3 2.17524 0.00000 0.00000 -0.00004 -0.00004 2.17520 A4 2.07568 0.00000 0.00000 0.00009 0.00009 2.07577 A5 2.03795 0.00000 0.00000 -0.00003 -0.00003 2.03792 A6 1.51868 0.00000 0.00000 0.00002 0.00002 1.51870 A7 2.10026 0.00000 0.00000 -0.00002 -0.00002 2.10025 A8 1.58398 -0.00001 0.00000 -0.00024 -0.00024 1.58374 A9 1.95344 0.00001 0.00000 0.00014 0.00014 1.95358 A10 2.07566 0.00000 0.00000 0.00011 0.00011 2.07577 A11 2.03795 0.00000 0.00000 -0.00003 -0.00003 2.03792 A12 1.51873 0.00000 0.00000 -0.00003 -0.00003 1.51870 A13 2.10025 0.00000 0.00000 -0.00001 -0.00001 2.10024 A14 1.58400 -0.00001 0.00000 -0.00026 -0.00026 1.58374 A15 1.95345 0.00001 0.00000 0.00014 0.00014 1.95358 A16 1.97748 0.00000 0.00000 0.00007 0.00007 1.97755 A17 2.17525 0.00000 0.00000 -0.00005 -0.00005 2.17520 A18 2.13044 0.00000 0.00000 -0.00003 -0.00003 2.13042 A19 2.12252 0.00000 0.00000 -0.00003 -0.00003 2.12249 A20 2.03605 -0.00001 0.00000 0.00004 0.00004 2.03609 A21 2.10891 0.00000 0.00000 -0.00002 -0.00002 2.10889 A22 2.03603 0.00000 0.00000 0.00005 0.00005 2.03609 A23 2.12252 0.00000 0.00000 -0.00003 -0.00003 2.12249 A24 2.10892 0.00000 0.00000 -0.00003 -0.00003 2.10889 A25 1.25115 0.00001 0.00000 -0.00008 -0.00008 1.25106 A26 1.92066 0.00001 0.00000 0.00023 0.00023 1.92089 A27 2.00399 -0.00002 0.00000 -0.00041 -0.00041 2.00359 A28 1.92077 0.00001 0.00000 0.00009 0.00009 1.92086 A29 2.00387 -0.00002 0.00000 -0.00022 -0.00022 2.00365 A30 2.16070 0.00001 0.00000 0.00024 0.00024 2.16093 A31 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A32 2.15373 0.00000 0.00000 0.00000 0.00000 2.15374 A33 1.97339 0.00000 0.00000 -0.00001 -0.00001 1.97338 A34 2.15373 0.00000 0.00000 0.00000 0.00000 2.15374 A35 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A36 1.97339 0.00000 0.00000 -0.00001 -0.00001 1.97338 D1 -0.64985 0.00000 0.00000 0.00027 0.00027 -0.64958 D2 2.88128 0.00000 0.00000 0.00016 0.00016 2.88144 D3 0.90720 -0.00001 0.00000 0.00000 0.00000 0.90720 D4 2.48534 0.00000 0.00000 0.00054 0.00054 2.48587 D5 -0.26672 0.00001 0.00000 0.00043 0.00043 -0.26629 D6 -2.24080 0.00000 0.00000 0.00027 0.00027 -2.24053 D7 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00001 D8 3.13490 0.00001 0.00000 0.00037 0.00037 3.13527 D9 -3.13507 -0.00001 0.00000 -0.00019 -0.00019 -3.13526 D10 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D11 -3.13304 0.00000 0.00000 -0.00014 -0.00014 -3.13318 D12 0.00779 0.00000 0.00000 -0.00017 -0.00017 0.00762 D13 0.00139 0.00000 0.00000 0.00016 0.00016 0.00156 D14 -3.14096 0.00000 0.00000 0.00013 0.00013 -3.14083 D15 -2.65859 0.00000 0.00000 -0.00040 -0.00040 -2.65899 D16 0.67109 0.00000 0.00000 -0.00034 -0.00034 0.67075 D17 0.07926 0.00000 0.00000 -0.00029 -0.00029 0.07897 D18 -2.87425 0.00000 0.00000 -0.00022 -0.00022 -2.87447 D19 2.10606 0.00000 0.00000 -0.00029 -0.00029 2.10577 D20 -0.84745 0.00000 0.00000 -0.00023 -0.00023 -0.84767 D21 -1.10295 0.00001 0.00000 0.00008 0.00008 -1.10287 D22 -2.94059 0.00000 0.00000 0.00007 0.00007 -2.94052 D23 0.80835 0.00000 0.00000 -0.00012 -0.00012 0.80823 D24 0.97275 0.00001 0.00000 0.00018 0.00018 0.97293 D25 -0.86489 0.00000 0.00000 0.00017 0.00017 -0.86472 D26 2.88404 0.00000 0.00000 -0.00002 -0.00002 2.88402 D27 3.12567 0.00001 0.00000 0.00008 0.00008 3.12576 D28 1.28803 0.00000 0.00000 0.00007 0.00007 1.28810 D29 -1.24622 0.00000 0.00000 -0.00012 -0.00012 -1.24634 D30 0.64997 0.00000 0.00000 -0.00039 -0.00039 0.64957 D31 -2.48521 0.00000 0.00000 -0.00067 -0.00067 -2.48588 D32 -2.88125 0.00000 0.00000 -0.00020 -0.00020 -2.88146 D33 0.26676 -0.00001 0.00000 -0.00048 -0.00048 0.26628 D34 -0.90714 0.00001 0.00000 -0.00007 -0.00007 -0.90721 D35 2.24087 0.00000 0.00000 -0.00034 -0.00034 2.24053 D36 -0.67112 0.00000 0.00000 0.00036 0.00036 -0.67076 D37 2.65855 0.00000 0.00000 0.00044 0.00044 2.65899 D38 2.87431 0.00000 0.00000 0.00017 0.00017 2.87447 D39 -0.07921 0.00000 0.00000 0.00024 0.00024 -0.07897 D40 0.84749 0.00000 0.00000 0.00018 0.00018 0.84767 D41 -2.10603 0.00000 0.00000 0.00025 0.00025 -2.10577 D42 1.10292 -0.00001 0.00000 -0.00006 -0.00006 1.10287 D43 2.94041 0.00000 0.00000 0.00015 0.00015 2.94057 D44 -0.80853 0.00000 0.00000 0.00039 0.00039 -0.80815 D45 -0.97275 -0.00001 0.00000 -0.00018 -0.00018 -0.97293 D46 0.86474 0.00000 0.00000 0.00003 0.00003 0.86477 D47 -2.88421 0.00000 0.00000 0.00026 0.00026 -2.88394 D48 -3.12568 -0.00001 0.00000 -0.00008 -0.00008 -3.12575 D49 -1.28819 0.00000 0.00000 0.00013 0.00013 -1.28805 D50 1.24605 0.00000 0.00000 0.00037 0.00037 1.24642 D51 3.14096 0.00000 0.00000 -0.00013 -0.00013 3.14083 D52 -0.00140 0.00000 0.00000 -0.00016 -0.00016 -0.00156 D53 -0.00780 0.00000 0.00000 0.00018 0.00018 -0.00762 D54 3.13303 0.00000 0.00000 0.00015 0.00015 3.13318 D55 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D56 2.95507 0.00000 0.00000 -0.00007 -0.00007 2.95501 D57 -2.95508 0.00000 0.00000 0.00008 0.00008 -2.95500 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000891 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.894643D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4846 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4892 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3384 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3963 -DE/DX = 0.0001 ! ! R5 R(2,10) 1.0907 -DE/DX = 0.0 ! ! R6 R(2,11) 2.2745 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4846 -DE/DX = 0.0 ! ! R8 R(3,7) 1.3963 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.0907 -DE/DX = 0.0 ! ! R10 R(3,11) 2.2744 -DE/DX = 0.0 ! ! R11 R(4,14) 1.3384 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0869 -DE/DX = 0.0 ! ! R13 R(5,7) 1.4108 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0869 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4325 -DE/DX = 0.0 ! ! R16 R(11,13) 1.428 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0802 -DE/DX = 0.0 ! ! R18 R(14,16) 1.081 -DE/DX = 0.0 ! ! R19 R(17,18) 1.081 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.3018 -DE/DX = 0.0 ! ! A2 A(2,1,17) 122.0652 -DE/DX = 0.0 ! ! A3 A(4,1,17) 124.6318 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.9278 -DE/DX = 0.0 ! ! A5 A(1,2,10) 116.766 -DE/DX = 0.0 ! ! A6 A(1,2,11) 87.0139 -DE/DX = 0.0 ! ! A7 A(5,2,10) 120.3362 -DE/DX = 0.0 ! ! A8 A(5,2,11) 90.7554 -DE/DX = 0.0 ! ! A9 A(10,2,11) 111.924 -DE/DX = 0.0 ! ! A10 A(4,3,7) 118.9266 -DE/DX = 0.0 ! ! A11 A(4,3,9) 116.7658 -DE/DX = 0.0 ! ! A12 A(4,3,11) 87.017 -DE/DX = 0.0 ! ! A13 A(7,3,9) 120.3357 -DE/DX = 0.0 ! ! A14 A(7,3,11) 90.7567 -DE/DX = 0.0 ! ! A15 A(9,3,11) 111.9242 -DE/DX = 0.0 ! ! A16 A(1,4,3) 113.301 -DE/DX = 0.0 ! ! A17 A(1,4,14) 124.6324 -DE/DX = 0.0 ! ! A18 A(3,4,14) 122.0654 -DE/DX = 0.0 ! ! A19 A(2,5,6) 121.6115 -DE/DX = 0.0 ! ! A20 A(2,5,7) 116.6568 -DE/DX = 0.0 ! ! A21 A(6,5,7) 120.8318 -DE/DX = 0.0 ! ! A22 A(3,7,5) 116.6562 -DE/DX = 0.0 ! ! A23 A(3,7,8) 121.6117 -DE/DX = 0.0 ! ! A24 A(5,7,8) 120.8323 -DE/DX = 0.0 ! ! A25 A(2,11,3) 71.6855 -DE/DX = 0.0 ! ! A26 A(2,11,12) 110.0458 -DE/DX = 0.0 ! ! A27 A(2,11,13) 114.8204 -DE/DX = 0.0 ! ! A28 A(3,11,12) 110.0523 -DE/DX = 0.0 ! ! A29 A(3,11,13) 114.8131 -DE/DX = 0.0 ! ! A30 A(12,11,13) 123.7987 -DE/DX = 0.0 ! ! A31 A(4,14,15) 123.5335 -DE/DX = 0.0 ! ! A32 A(4,14,16) 123.3997 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.0668 -DE/DX = 0.0 ! ! A34 A(1,17,18) 123.3998 -DE/DX = 0.0 ! ! A35 A(1,17,19) 123.5334 -DE/DX = 0.0 ! ! A36 A(18,17,19) 113.0668 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -37.2334 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 165.0854 -DE/DX = 0.0 ! ! D3 D(4,1,2,11) 51.979 -DE/DX = 0.0 ! ! D4 D(17,1,2,5) 142.3992 -DE/DX = 0.0 ! ! D5 D(17,1,2,10) -15.2819 -DE/DX = 0.0 ! ! D6 D(17,1,2,11) -128.3884 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0044 -DE/DX = 0.0 ! ! D8 D(2,1,4,14) 179.6168 -DE/DX = 0.0 ! ! D9 D(17,1,4,3) -179.6261 -DE/DX = 0.0 ! ! D10 D(17,1,4,14) -0.0049 -DE/DX = 0.0 ! ! D11 D(2,1,17,18) -179.5101 -DE/DX = 0.0 ! ! D12 D(2,1,17,19) 0.4462 -DE/DX = 0.0 ! ! D13 D(4,1,17,18) 0.0799 -DE/DX = 0.0 ! ! D14 D(4,1,17,19) -179.9638 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) -152.3259 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 38.4506 -DE/DX = 0.0 ! ! D17 D(10,2,5,6) 4.5414 -DE/DX = 0.0 ! ! D18 D(10,2,5,7) -164.6822 -DE/DX = 0.0 ! ! D19 D(11,2,5,6) 120.6685 -DE/DX = 0.0 ! ! D20 D(11,2,5,7) -48.555 -DE/DX = 0.0 ! ! D21 D(1,2,11,3) -63.1942 -DE/DX = 0.0 ! ! D22 D(1,2,11,12) -168.4832 -DE/DX = 0.0 ! ! D23 D(1,2,11,13) 46.3148 -DE/DX = 0.0 ! ! D24 D(5,2,11,3) 55.7344 -DE/DX = 0.0 ! ! D25 D(5,2,11,12) -49.5547 -DE/DX = 0.0 ! ! D26 D(5,2,11,13) 165.2434 -DE/DX = 0.0 ! ! D27 D(10,2,11,3) 179.0878 -DE/DX = 0.0 ! ! D28 D(10,2,11,12) 73.7987 -DE/DX = 0.0 ! ! D29 D(10,2,11,13) -71.4032 -DE/DX = 0.0 ! ! D30 D(7,3,4,1) 37.2403 -DE/DX = 0.0 ! ! D31 D(7,3,4,14) -142.3919 -DE/DX = 0.0 ! ! D32 D(9,3,4,1) -165.0837 -DE/DX = 0.0 ! ! D33 D(9,3,4,14) 15.2841 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) -51.9754 -DE/DX = 0.0 ! ! D35 D(11,3,4,14) 128.3924 -DE/DX = 0.0 ! ! D36 D(4,3,7,5) -38.4524 -DE/DX = 0.0 ! ! D37 D(4,3,7,8) 152.3237 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) 164.6856 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) -4.5383 -DE/DX = 0.0 ! ! D40 D(11,3,7,5) 48.5575 -DE/DX = 0.0 ! ! D41 D(11,3,7,8) -120.6664 -DE/DX = 0.0 ! ! D42 D(4,3,11,2) 63.1928 -DE/DX = 0.0 ! ! D43 D(4,3,11,12) 168.4733 -DE/DX = 0.0 ! ! D44 D(4,3,11,13) -46.3256 -DE/DX = 0.0 ! ! D45 D(7,3,11,2) -55.7345 -DE/DX = 0.0 ! ! D46 D(7,3,11,12) 49.546 -DE/DX = 0.0 ! ! D47 D(7,3,11,13) -165.2529 -DE/DX = 0.0 ! ! D48 D(9,3,11,2) -179.0881 -DE/DX = 0.0 ! ! D49 D(9,3,11,12) -73.8076 -DE/DX = 0.0 ! ! D50 D(9,3,11,13) 71.3936 -DE/DX = 0.0 ! ! D51 D(1,4,14,15) 179.9638 -DE/DX = 0.0 ! ! D52 D(1,4,14,16) -0.08 -DE/DX = 0.0 ! ! D53 D(3,4,14,15) -0.4468 -DE/DX = 0.0 ! ! D54 D(3,4,14,16) 179.5095 -DE/DX = 0.0 ! ! D55 D(2,5,7,3) -0.0003 -DE/DX = 0.0 ! ! D56 D(2,5,7,8) 169.3132 -DE/DX = 0.0 ! ! D57 D(6,5,7,3) -169.3133 -DE/DX = 0.0 ! ! D58 D(6,5,7,8) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245750 0.147515 -0.742825 2 6 0 -0.001427 0.707834 -1.327400 3 6 0 0.000963 0.689690 1.336222 4 6 0 -1.244445 0.137423 0.746304 5 6 0 0.615146 1.788825 -0.694125 6 1 0 1.217863 2.504745 -1.246859 7 6 0 0.616418 1.779222 0.716621 8 1 0 1.220135 2.487553 1.277970 9 1 0 0.176184 0.485845 2.393268 10 1 0 0.171931 0.518371 -2.387422 11 16 0 1.135778 -0.753394 -0.006437 12 8 0 2.531425 -0.430760 -0.005606 13 8 0 0.629087 -2.088487 -0.014921 14 6 0 -2.252187 -0.310339 1.504804 15 1 0 -2.232042 -0.309854 2.584826 16 1 0 -3.171043 -0.709368 1.098501 17 6 0 -2.254795 -0.290026 -1.505548 18 1 0 -3.172904 -0.694614 -1.103073 19 1 0 -2.236553 -0.274902 -2.585498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484596 0.000000 3 C 2.484086 2.663685 0.000000 4 C 1.489164 2.484092 1.484602 0.000000 5 C 2.481774 1.396331 2.389064 2.874029 0.000000 6 H 3.446733 2.173026 3.383427 3.954728 1.086888 7 C 2.874042 2.389064 1.396342 2.481773 1.410779 8 H 3.954741 3.383425 2.173036 3.446728 2.177933 9 H 3.459977 3.731514 1.090689 2.202742 3.379710 10 H 2.202736 1.090685 3.731501 3.459983 2.162810 11 S 2.650581 2.274504 2.274430 2.650592 2.684558 12 O 3.891650 3.075528 3.075573 3.891708 3.012099 13 O 3.007418 3.152707 3.152522 3.007368 3.936377 14 C 2.504872 3.758188 2.470862 1.338416 4.178920 15 H 3.500746 4.617017 2.746709 2.134378 4.823116 16 H 2.798480 4.235555 3.474981 2.133747 4.877469 17 C 1.338417 2.470856 3.758183 2.504867 3.635463 18 H 2.133749 3.474975 4.235550 2.798470 4.547970 19 H 2.134378 2.746702 4.617012 3.500742 3.996054 6 7 8 9 10 6 H 0.000000 7 C 2.177928 0.000000 8 H 2.524888 1.086886 0.000000 9 H 4.290871 2.162817 2.518047 0.000000 10 H 2.518043 3.379703 4.290863 4.780802 0.000000 11 S 3.487242 2.684528 3.487199 2.866203 2.866266 12 O 3.447222 3.012122 3.447260 3.484526 3.484409 13 O 4.791880 3.936304 4.791769 3.554107 3.554359 14 C 5.247628 3.635436 4.465050 2.705598 4.659671 15 H 5.874149 3.996017 4.631510 2.543498 5.584648 16 H 5.923996 4.547942 5.434607 3.782708 4.983420 17 C 4.465089 4.178957 5.247671 4.659657 2.705587 18 H 5.434649 4.877511 5.924048 4.983400 3.782698 19 H 4.631564 4.823158 5.874201 5.584635 2.543484 11 12 13 14 15 11 S 0.000000 12 O 1.432453 0.000000 13 O 1.428034 2.523298 0.000000 14 C 3.736102 5.017846 3.711215 0.000000 15 H 4.272422 5.423613 4.255383 1.080210 0.000000 16 H 4.446520 5.815051 4.193169 1.081019 1.802913 17 C 3.736045 5.017722 3.711228 3.010422 4.090486 18 H 4.446438 5.814930 4.193101 2.792205 3.825423 19 H 4.272368 5.423444 4.255449 4.090486 5.170444 16 17 18 19 16 H 0.000000 17 C 2.792209 0.000000 18 H 2.201625 1.081019 0.000000 19 H 3.825426 1.080210 1.802913 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 -1.257200 0.121012 -0.744600 2 6 0 -0.023629 0.701978 -1.331803 3 6 0 -0.023638 0.701727 1.331882 4 6 0 -1.257237 0.120922 0.744564 5 6 0 0.570727 1.799206 -0.705248 6 1 0 1.159700 2.523223 -1.262235 7 6 0 0.570729 1.799080 0.705531 8 1 0 1.159698 2.522993 1.262654 9 1 0 0.154497 0.508483 2.390431 10 1 0 0.154549 0.508895 -2.390371 11 16 0 1.140963 -0.727521 -0.000028 12 8 0 2.529935 -0.377264 -0.000106 13 8 0 0.660858 -2.072430 0.000000 14 6 0 -2.256686 -0.341653 1.505145 15 1 0 -2.237673 -0.333533 2.585157 16 1 0 -3.167026 -0.761544 1.100703 17 6 0 -2.256579 -0.341560 -1.505277 18 1 0 -3.166900 -0.761578 -1.100922 19 1 0 -2.237523 -0.333313 -2.585287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558432 0.9999566 0.9241428 ********************************************************************** 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 -- -1.18649 -1.12001 -1.08963 -1.02231 -0.99770 Alpha occ. eigenvalues -- -0.90486 -0.86411 -0.77738 -0.73793 -0.72958 Alpha occ. eigenvalues -- -0.64406 -0.61735 -0.61376 -0.57276 -0.55437 Alpha occ. eigenvalues -- -0.55150 -0.53567 -0.53545 -0.52059 -0.50464 Alpha occ. eigenvalues -- -0.47124 -0.46590 -0.44390 -0.43753 -0.43595 Alpha occ. eigenvalues -- -0.41190 -0.39882 -0.34018 -0.33089 Alpha virt. eigenvalues -- -0.05050 -0.01419 0.00734 0.03212 0.05602 Alpha virt. eigenvalues -- 0.06688 0.09501 0.12219 0.12741 0.14146 Alpha virt. eigenvalues -- 0.15097 0.15808 0.17687 0.18753 0.19671 Alpha virt. eigenvalues -- 0.19894 0.20378 0.20620 0.20846 0.20961 Alpha virt. eigenvalues -- 0.21633 0.21795 0.22898 0.27937 0.28031 Alpha virt. eigenvalues -- 0.28697 0.29229 0.32703 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18649 -1.12001 -1.08963 -1.02231 -0.99770 1 1 C 1S 0.09116 0.34474 -0.10464 0.33242 0.31576 2 1PX 0.03979 0.06123 0.00825 -0.14932 -0.00494 3 1PY 0.00505 0.03743 0.01994 -0.07835 -0.00088 4 1PZ 0.01791 0.04870 -0.01476 0.01427 -0.20993 5 2 C 1S 0.11684 0.33790 -0.00262 -0.09210 0.35440 6 1PX 0.01461 -0.02889 0.04352 -0.12150 -0.06298 7 1PY -0.01352 0.03853 0.03315 -0.11488 -0.00749 8 1PZ 0.04911 0.11537 0.00238 -0.04386 -0.01568 9 3 C 1S 0.11685 0.33789 -0.00264 -0.09212 -0.35439 10 1PX 0.01461 -0.02889 0.04352 -0.12150 0.06299 11 1PY -0.01352 0.03855 0.03315 -0.11488 0.00749 12 1PZ -0.04911 -0.11537 -0.00237 0.04383 -0.01568 13 4 C 1S 0.09116 0.34474 -0.10465 0.33241 -0.31577 14 1PX 0.03980 0.06124 0.00824 -0.14933 0.00496 15 1PY 0.00505 0.03743 0.01993 -0.07834 0.00090 16 1PZ -0.01790 -0.04869 0.01476 -0.01430 -0.20993 17 5 C 1S 0.09862 0.33994 0.06656 -0.33019 0.14768 18 1PX -0.01035 -0.05764 0.01456 -0.00664 -0.03956 19 1PY -0.04602 -0.10025 -0.00975 0.02539 -0.06488 20 1PZ 0.02171 0.06850 0.01721 -0.07587 -0.10457 21 6 H 1S 0.02551 0.09627 0.02631 -0.12444 0.06229 22 7 C 1S 0.09863 0.33994 0.06655 -0.33019 -0.14767 23 1PX -0.01035 -0.05764 0.01456 -0.00664 0.03956 24 1PY -0.04602 -0.10023 -0.00974 0.02538 0.06490 25 1PZ -0.02171 -0.06852 -0.01722 0.07587 -0.10456 26 8 H 1S 0.02551 0.09627 0.02630 -0.12444 -0.06228 27 9 H 1S 0.03630 0.10009 -0.00233 -0.01845 -0.16691 28 10 H 1S 0.03630 0.10010 -0.00232 -0.01844 0.16691 29 11 S 1S 0.62808 -0.07743 0.00832 -0.00780 0.00000 30 1PX 0.12452 -0.11193 0.34997 0.08605 -0.00001 31 1PY -0.14036 0.16604 0.30981 0.01999 -0.00001 32 1PZ 0.00000 0.00001 -0.00002 -0.00001 -0.06988 33 1D 0 -0.06161 0.01901 -0.00065 -0.00264 0.00000 34 1D+1 -0.00001 0.00000 -0.00001 0.00000 0.00625 35 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00639 36 1D+2 0.00408 0.00178 0.09212 0.02939 0.00000 37 1D-2 0.05945 -0.02986 -0.00800 0.00294 0.00000 38 12 O 1S 0.41204 -0.13337 0.57729 0.17159 -0.00001 39 1PX -0.24159 0.04702 -0.18962 -0.03854 0.00000 40 1PY -0.08234 0.04802 -0.01699 -0.01958 0.00000 41 1PZ 0.00001 0.00000 0.00001 0.00000 -0.01570 42 13 O 1S 0.42081 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0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839879 Mulliken charges: 1 1 C 0.039078 2 C -0.241765 3 C -0.241768 4 C 0.039086 5 C -0.143974 6 H 0.160487 7 C -0.143988 8 H 0.160488 9 H 0.162073 10 H 0.162072 11 S 1.452025 12 O -0.686523 13 O -0.675517 14 C -0.344885 15 H 0.160122 16 H 0.163878 17 C -0.344886 18 H 0.163878 19 H 0.160121 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039078 2 C -0.079693 3 C -0.079695 4 C 0.039086 5 C 0.016513 7 C 0.016499 11 S 1.452025 12 O -0.686523 13 O -0.675517 14 C -0.020886 17 C -0.020887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0482 Y= 1.8337 Z= 0.0002 Tot= 2.7491 N-N= 3.470979959237D+02 E-N=-6.220169704057D+02 KE=-3.451057133449D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186492 -0.936751 2 O -1.120007 -1.094105 3 O -1.089632 -0.877668 4 O -1.022311 -1.011779 5 O -0.997698 -1.002556 6 O -0.904858 -0.908452 7 O -0.864110 -0.863570 8 O -0.777380 -0.774015 9 O -0.737928 -0.626081 10 O -0.729580 -0.733712 11 O -0.644064 -0.627469 12 O -0.617355 -0.617734 13 O -0.613765 -0.577958 14 O -0.572761 -0.484912 15 O -0.554374 -0.415090 16 O -0.551497 -0.451052 17 O -0.535670 -0.520514 18 O -0.535452 -0.432079 19 O -0.520590 -0.528230 20 O -0.504639 -0.478500 21 O -0.471244 -0.405217 22 O -0.465898 -0.452448 23 O -0.443898 -0.422651 24 O -0.437535 -0.272594 25 O -0.435945 -0.314777 26 O -0.411895 -0.377105 27 O -0.398817 -0.399576 28 O -0.340181 -0.293660 29 O -0.330889 -0.355032 30 V -0.050500 -0.282217 31 V -0.014186 -0.177902 32 V 0.007343 -0.278236 33 V 0.032117 -0.242885 34 V 0.056024 -0.093513 35 V 0.066877 -0.244235 36 V 0.095013 -0.055754 37 V 0.122188 -0.216883 38 V 0.127408 -0.223677 39 V 0.141461 -0.235526 40 V 0.150971 -0.183141 41 V 0.158084 -0.210087 42 V 0.176868 -0.241713 43 V 0.187530 -0.242376 44 V 0.196706 -0.182538 45 V 0.198939 -0.214048 46 V 0.203780 -0.241554 47 V 0.206202 -0.247313 48 V 0.208460 -0.229847 49 V 0.209606 -0.229040 50 V 0.216333 -0.222804 51 V 0.217946 -0.265253 52 V 0.228981 -0.250594 53 V 0.279371 -0.094806 54 V 0.280314 -0.129484 55 V 0.286970 -0.115145 56 V 0.292292 -0.087321 57 V 0.327033 -0.036822 Total kinetic energy from orbitals=-3.451057133449D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|FD915|13-Mar-2018 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne pop=full gfprint||Title Card Required||0,1|C,-1.2457495011,0.147515 4582,-0.7428252483|C,-0.0014266051,0.7078339625,-1.3274001587|C,0.0009 626221,0.6896900785,1.3362219421|C,-1.2444447736,0.1374226447,0.746304 3665|C,0.6151456593,1.7888251153,-0.6941245304|H,1.217863385,2.5047449 536,-1.2468586896|C,0.6164180812,1.7792218515,0.7166207209|H,1.2201348 449,2.4875532471,1.277970071|H,0.1761839473,0.4858446606,2.3932680196| H,0.171930525,0.5183713822,-2.3874216375|S,1.1357784368,-0.7533942236, -0.0064366914|O,2.531424621,-0.430759878,-0.0056063561|O,0.6290871617, -2.0884871885,-0.0149206993|C,-2.2521869268,-0.3103388972,1.5048043672 |H,-2.232042391,-0.3098537003,2.5848262299|H,-3.1710431604,-0.70936763 1,1.0985012887|C,-2.2547949584,-0.2900256707,-1.5055481567|H,-3.172903 9342,-0.6946137339,-1.1030730411|H,-2.2365530337,-0.2749024311,-2.5854 977968||Version=EM64W-G09RevD.01|State=1-A|HF=0.0177622|RMSD=3.114e-00 9|RMSF=3.160e-005|Dipole=-0.7913657,0.7372669,0.0057402|PG=C01 [X(C8H8 O2S1)]||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 18:56:03 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_extra_transitionstate_notfrozen_attempt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2457495011,0.1475154582,-0.7428252483 C,0,-0.0014266051,0.7078339625,-1.3274001587 C,0,0.0009626221,0.6896900785,1.3362219421 C,0,-1.2444447736,0.1374226447,0.7463043665 C,0,0.6151456593,1.7888251153,-0.6941245304 H,0,1.217863385,2.5047449536,-1.2468586896 C,0,0.6164180812,1.7792218515,0.7166207209 H,0,1.2201348449,2.4875532471,1.277970071 H,0,0.1761839473,0.4858446606,2.3932680196 H,0,0.171930525,0.5183713822,-2.3874216375 S,0,1.1357784368,-0.7533942236,-0.0064366914 O,0,2.531424621,-0.430759878,-0.0056063561 O,0,0.6290871617,-2.0884871885,-0.0149206993 C,0,-2.2521869268,-0.3103388972,1.5048043672 H,0,-2.232042391,-0.3098537003,2.5848262299 H,0,-3.1710431604,-0.709367631,1.0985012887 C,0,-2.2547949584,-0.2900256707,-1.5055481567 H,0,-3.1729039342,-0.6946137339,-1.1030730411 H,0,-2.2365530337,-0.2749024311,-2.5854977968 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4846 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4892 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3384 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.3963 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0907 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.2745 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4846 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.3963 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0907 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.2744 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.3384 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.4108 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4325 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.428 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.081 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.081 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.3018 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 122.0652 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 124.6318 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 118.9278 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 116.766 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 87.0139 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 120.3362 calculate D2E/DX2 analytically ! ! A8 A(5,2,11) 90.7554 calculate D2E/DX2 analytically ! ! A9 A(10,2,11) 111.924 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 118.9266 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 116.7658 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 87.017 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 120.3357 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 90.7567 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 111.9242 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 113.301 calculate D2E/DX2 analytically ! ! A17 A(1,4,14) 124.6324 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 122.0654 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 121.6115 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 116.6568 calculate D2E/DX2 analytically ! ! A21 A(6,5,7) 120.8318 calculate D2E/DX2 analytically ! ! A22 A(3,7,5) 116.6562 calculate D2E/DX2 analytically ! ! A23 A(3,7,8) 121.6117 calculate D2E/DX2 analytically ! ! A24 A(5,7,8) 120.8323 calculate D2E/DX2 analytically ! ! A25 A(2,11,3) 71.6855 calculate D2E/DX2 analytically ! ! A26 A(2,11,12) 110.0458 calculate D2E/DX2 analytically ! ! A27 A(2,11,13) 114.8204 calculate D2E/DX2 analytically ! ! A28 A(3,11,12) 110.0523 calculate D2E/DX2 analytically ! ! A29 A(3,11,13) 114.8131 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 123.7987 calculate D2E/DX2 analytically ! ! A31 A(4,14,15) 123.5335 calculate D2E/DX2 analytically ! ! A32 A(4,14,16) 123.3997 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.0668 calculate D2E/DX2 analytically ! ! A34 A(1,17,18) 123.3998 calculate D2E/DX2 analytically ! ! A35 A(1,17,19) 123.5334 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 113.0668 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -37.2334 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 165.0854 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,11) 51.979 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,5) 142.3992 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,10) -15.2819 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,11) -128.3884 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0044 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,14) 179.6168 calculate D2E/DX2 analytically ! ! D9 D(17,1,4,3) -179.6261 calculate D2E/DX2 analytically ! ! D10 D(17,1,4,14) -0.0049 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,18) -179.5101 calculate D2E/DX2 analytically ! ! D12 D(2,1,17,19) 0.4462 calculate D2E/DX2 analytically ! ! D13 D(4,1,17,18) 0.0799 calculate D2E/DX2 analytically ! ! D14 D(4,1,17,19) -179.9638 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) -152.3259 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) 38.4506 calculate D2E/DX2 analytically ! ! D17 D(10,2,5,6) 4.5414 calculate D2E/DX2 analytically ! ! D18 D(10,2,5,7) -164.6822 calculate D2E/DX2 analytically ! ! D19 D(11,2,5,6) 120.6685 calculate D2E/DX2 analytically ! ! D20 D(11,2,5,7) -48.555 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,3) -63.1942 calculate D2E/DX2 analytically ! ! D22 D(1,2,11,12) -168.4832 calculate D2E/DX2 analytically ! ! D23 D(1,2,11,13) 46.3148 calculate D2E/DX2 analytically ! ! D24 D(5,2,11,3) 55.7344 calculate D2E/DX2 analytically ! ! D25 D(5,2,11,12) -49.5547 calculate D2E/DX2 analytically ! ! D26 D(5,2,11,13) 165.2434 calculate D2E/DX2 analytically ! ! D27 D(10,2,11,3) 179.0878 calculate D2E/DX2 analytically ! ! D28 D(10,2,11,12) 73.7987 calculate D2E/DX2 analytically ! ! D29 D(10,2,11,13) -71.4032 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,1) 37.2403 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,14) -142.3919 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,1) -165.0837 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,14) 15.2841 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) -51.9754 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,14) 128.3924 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,5) -38.4524 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,8) 152.3237 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) 164.6856 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) -4.5383 calculate D2E/DX2 analytically ! ! D40 D(11,3,7,5) 48.5575 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,8) -120.6664 calculate D2E/DX2 analytically ! ! D42 D(4,3,11,2) 63.1928 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,12) 168.4733 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,13) -46.3256 calculate D2E/DX2 analytically ! ! D45 D(7,3,11,2) -55.7345 calculate D2E/DX2 analytically ! ! D46 D(7,3,11,12) 49.546 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,13) -165.2529 calculate D2E/DX2 analytically ! ! D48 D(9,3,11,2) -179.0881 calculate D2E/DX2 analytically ! ! D49 D(9,3,11,12) -73.8076 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,13) 71.3936 calculate D2E/DX2 analytically ! ! D51 D(1,4,14,15) 179.9638 calculate D2E/DX2 analytically ! ! D52 D(1,4,14,16) -0.08 calculate D2E/DX2 analytically ! ! D53 D(3,4,14,15) -0.4468 calculate D2E/DX2 analytically ! ! D54 D(3,4,14,16) 179.5095 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,3) -0.0003 calculate D2E/DX2 analytically ! ! D56 D(2,5,7,8) 169.3132 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,3) -169.3133 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,8) 0.0001 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 -1.245750 0.147515 -0.742825 2 6 0 -0.001427 0.707834 -1.327400 3 6 0 0.000963 0.689690 1.336222 4 6 0 -1.244445 0.137423 0.746304 5 6 0 0.615146 1.788825 -0.694125 6 1 0 1.217863 2.504745 -1.246859 7 6 0 0.616418 1.779222 0.716621 8 1 0 1.220135 2.487553 1.277970 9 1 0 0.176184 0.485845 2.393268 10 1 0 0.171931 0.518371 -2.387422 11 16 0 1.135778 -0.753394 -0.006437 12 8 0 2.531425 -0.430760 -0.005606 13 8 0 0.629087 -2.088487 -0.014921 14 6 0 -2.252187 -0.310339 1.504804 15 1 0 -2.232042 -0.309854 2.584826 16 1 0 -3.171043 -0.709368 1.098501 17 6 0 -2.254795 -0.290026 -1.505548 18 1 0 -3.172904 -0.694614 -1.103073 19 1 0 -2.236553 -0.274902 -2.585498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484596 0.000000 3 C 2.484086 2.663685 0.000000 4 C 1.489164 2.484092 1.484602 0.000000 5 C 2.481774 1.396331 2.389064 2.874029 0.000000 6 H 3.446733 2.173026 3.383427 3.954728 1.086888 7 C 2.874042 2.389064 1.396342 2.481773 1.410779 8 H 3.954741 3.383425 2.173036 3.446728 2.177933 9 H 3.459977 3.731514 1.090689 2.202742 3.379710 10 H 2.202736 1.090685 3.731501 3.459983 2.162810 11 S 2.650581 2.274504 2.274430 2.650592 2.684558 12 O 3.891650 3.075528 3.075573 3.891708 3.012099 13 O 3.007418 3.152707 3.152522 3.007368 3.936377 14 C 2.504872 3.758188 2.470862 1.338416 4.178920 15 H 3.500746 4.617017 2.746709 2.134378 4.823116 16 H 2.798480 4.235555 3.474981 2.133747 4.877469 17 C 1.338417 2.470856 3.758183 2.504867 3.635463 18 H 2.133749 3.474975 4.235550 2.798470 4.547970 19 H 2.134378 2.746702 4.617012 3.500742 3.996054 6 7 8 9 10 6 H 0.000000 7 C 2.177928 0.000000 8 H 2.524888 1.086886 0.000000 9 H 4.290871 2.162817 2.518047 0.000000 10 H 2.518043 3.379703 4.290863 4.780802 0.000000 11 S 3.487242 2.684528 3.487199 2.866203 2.866266 12 O 3.447222 3.012122 3.447260 3.484526 3.484409 13 O 4.791880 3.936304 4.791769 3.554107 3.554359 14 C 5.247628 3.635436 4.465050 2.705598 4.659671 15 H 5.874149 3.996017 4.631510 2.543498 5.584648 16 H 5.923996 4.547942 5.434607 3.782708 4.983420 17 C 4.465089 4.178957 5.247671 4.659657 2.705587 18 H 5.434649 4.877511 5.924048 4.983400 3.782698 19 H 4.631564 4.823158 5.874201 5.584635 2.543484 11 12 13 14 15 11 S 0.000000 12 O 1.432453 0.000000 13 O 1.428034 2.523298 0.000000 14 C 3.736102 5.017846 3.711215 0.000000 15 H 4.272422 5.423613 4.255383 1.080210 0.000000 16 H 4.446520 5.815051 4.193169 1.081019 1.802913 17 C 3.736045 5.017722 3.711228 3.010422 4.090486 18 H 4.446438 5.814930 4.193101 2.792205 3.825423 19 H 4.272368 5.423444 4.255449 4.090486 5.170444 16 17 18 19 16 H 0.000000 17 C 2.792209 0.000000 18 H 2.201625 1.081019 0.000000 19 H 3.825426 1.080210 1.802913 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 -1.257200 0.121012 -0.744600 2 6 0 -0.023629 0.701978 -1.331803 3 6 0 -0.023638 0.701727 1.331882 4 6 0 -1.257237 0.120922 0.744564 5 6 0 0.570727 1.799206 -0.705248 6 1 0 1.159700 2.523223 -1.262235 7 6 0 0.570729 1.799080 0.705531 8 1 0 1.159698 2.522993 1.262654 9 1 0 0.154497 0.508483 2.390431 10 1 0 0.154549 0.508895 -2.390371 11 16 0 1.140963 -0.727521 -0.000028 12 8 0 2.529935 -0.377264 -0.000106 13 8 0 0.660858 -2.072430 0.000000 14 6 0 -2.256686 -0.341653 1.505145 15 1 0 -2.237673 -0.333533 2.585157 16 1 0 -3.167026 -0.761544 1.100703 17 6 0 -2.256579 -0.341560 -1.505277 18 1 0 -3.166900 -0.761578 -1.100922 19 1 0 -2.237523 -0.333313 -2.585287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558432 0.9999566 0.9241428 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.375763178248 0.228679636843 -1.407090842299 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 -0.044652877106 1.326545390767 -2.516743326539 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 -0.044670282843 1.326072451179 2.516891743623 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 -2.375833377668 0.228509937111 1.407022013380 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 1.078518435576 3.400005969385 -1.332724790428 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 2.191515979682 4.768200722481 -2.385277639643 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 C7 Shell 7 SP 6 bf 22 - 25 1.078522214675 3.399767757207 1.333260217967 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 H8 Shell 8 S 6 bf 26 - 26 2.191511939578 4.767765439471 2.386069765177 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 0.291956150060 0.960894275273 4.517259960287 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 H10 Shell 10 S 6 bf 28 - 28 0.292054530708 0.961672502986 -4.517146859393 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 S11 Shell 11 SPD 6 bf 29 - 37 2.156107724369 -1.374815826964 -0.000052725534 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 O12 Shell 12 SP 6 bf 38 - 41 4.780883587389 -0.712926282668 -0.000199702483 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 O13 Shell 13 SP 6 bf 42 - 45 1.248841050761 -3.916325770398 -0.000000248749 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 C14 Shell 14 SP 6 bf 46 - 49 -4.264517653761 -0.645629714007 2.844312254329 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 H15 Shell 15 S 6 bf 50 - 50 -4.228588795381 -0.630286568922 4.885239097952 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 H16 Shell 16 S 6 bf 51 - 51 -5.984812398938 -1.439110035403 2.080027151868 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 C17 Shell 17 SP 6 bf 52 - 55 -4.264316555697 -0.645455432878 -2.844561218312 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 H18 Shell 18 S 6 bf 56 - 56 -5.984573525353 -1.439173284558 -2.080440292238 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -4.228304925027 -0.629869369012 -4.885484275940 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0979959237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 3\cheltropic_extra_work\cheletropic_extra_transitionstate_notfrozen_attempt2.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) = 0.177621873647E-01 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -V/T= 1.0005 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.63D-01 Max=4.77D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.22D-02 Max=8.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.57D-02 Max=1.56D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.80D-03 Max=6.81D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.28D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.11D-04 Max=7.96D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.06D-05 Max=2.60D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.07D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.79D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=9.22D-08 Max=8.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=2.00D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=3.03D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 105.96 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 -- -1.18649 -1.12001 -1.08963 -1.02231 -0.99770 Alpha occ. eigenvalues -- -0.90486 -0.86411 -0.77738 -0.73793 -0.72958 Alpha occ. eigenvalues -- -0.64406 -0.61735 -0.61376 -0.57276 -0.55437 Alpha occ. eigenvalues -- -0.55150 -0.53567 -0.53545 -0.52059 -0.50464 Alpha occ. eigenvalues -- -0.47124 -0.46590 -0.44390 -0.43753 -0.43595 Alpha occ. eigenvalues -- -0.41190 -0.39882 -0.34018 -0.33089 Alpha virt. eigenvalues -- -0.05050 -0.01419 0.00734 0.03212 0.05602 Alpha virt. eigenvalues -- 0.06688 0.09501 0.12219 0.12741 0.14146 Alpha virt. eigenvalues -- 0.15097 0.15808 0.17687 0.18753 0.19671 Alpha virt. eigenvalues -- 0.19894 0.20378 0.20620 0.20846 0.20961 Alpha virt. eigenvalues -- 0.21633 0.21795 0.22898 0.27937 0.28031 Alpha virt. eigenvalues -- 0.28697 0.29229 0.32703 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18649 -1.12001 -1.08963 -1.02231 -0.99770 1 1 C 1S 0.09116 0.34474 -0.10464 0.33242 0.31576 2 1PX 0.03979 0.06123 0.00825 -0.14932 -0.00494 3 1PY 0.00505 0.03743 0.01994 -0.07835 -0.00088 4 1PZ 0.01791 0.04870 -0.01476 0.01427 -0.20993 5 2 C 1S 0.11684 0.33790 -0.00262 -0.09210 0.35440 6 1PX 0.01461 -0.02889 0.04352 -0.12150 -0.06298 7 1PY -0.01352 0.03853 0.03315 -0.11488 -0.00749 8 1PZ 0.04911 0.11537 0.00238 -0.04386 -0.01568 9 3 C 1S 0.11685 0.33789 -0.00264 -0.09212 -0.35439 10 1PX 0.01461 -0.02889 0.04352 -0.12150 0.06299 11 1PY -0.01352 0.03855 0.03315 -0.11488 0.00749 12 1PZ -0.04911 -0.11537 -0.00237 0.04383 -0.01568 13 4 C 1S 0.09116 0.34474 -0.10465 0.33241 -0.31577 14 1PX 0.03980 0.06124 0.00824 -0.14933 0.00496 15 1PY 0.00505 0.03743 0.01993 -0.07834 0.00090 16 1PZ -0.01790 -0.04869 0.01476 -0.01430 -0.20993 17 5 C 1S 0.09862 0.33994 0.06656 -0.33019 0.14768 18 1PX -0.01035 -0.05764 0.01456 -0.00664 -0.03956 19 1PY -0.04602 -0.10025 -0.00975 0.02539 -0.06488 20 1PZ 0.02171 0.06850 0.01721 -0.07587 -0.10457 21 6 H 1S 0.02551 0.09627 0.02631 -0.12444 0.06229 22 7 C 1S 0.09863 0.33994 0.06655 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0.09760 0.02872 0.06326 0.05930 24 1PY 0.07673 0.14636 0.10968 -0.00855 0.05441 25 1PZ -0.18828 -0.12965 -0.18140 -0.07160 0.16929 26 8 H 1S -0.14212 0.18727 0.03303 -0.00969 0.21561 27 9 H 1S -0.14250 -0.08509 -0.24368 -0.08278 -0.08068 28 10 H 1S 0.14249 -0.08509 -0.24368 -0.08278 0.08066 29 11 S 1S -0.00001 -0.10146 -0.06803 0.49694 0.00004 30 1PX 0.00000 0.07324 0.01263 -0.07369 0.00000 31 1PY -0.00001 -0.07597 -0.02621 0.08698 0.00001 32 1PZ -0.06804 0.00000 -0.00001 0.00001 -0.06084 33 1D 0 0.00000 -0.00778 -0.00960 0.01132 0.00000 34 1D+1 0.00366 0.00000 0.00000 0.00000 0.00732 35 1D-1 -0.00852 0.00000 0.00000 0.00000 -0.00035 36 1D+2 0.00000 -0.01079 0.00666 -0.00194 0.00000 37 1D-2 0.00000 0.01379 0.00376 -0.00754 0.00000 38 12 O 1S 0.00000 0.05037 0.08260 -0.48597 -0.00004 39 1PX 0.00000 0.02128 0.02895 -0.27166 -0.00002 40 1PY 0.00000 -0.01004 -0.00181 -0.03524 0.00000 41 1PZ -0.02024 0.00000 0.00000 0.00002 -0.01961 42 13 O 1S 0.00002 0.12844 0.04495 -0.47460 -0.00003 43 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1.73620 30 1PX 0.79629 31 1PY 0.80539 32 1PZ 0.75342 33 1D 0 0.05669 34 1D+1 0.05551 35 1D-1 0.05251 36 1D+2 0.11211 37 1D-2 0.17985 38 12 O 1S 1.87715 39 1PX 1.43364 40 1PY 1.70842 41 1PZ 1.66732 42 13 O 1S 1.87528 43 1PX 1.67137 44 1PY 1.47151 45 1PZ 1.65736 46 14 C 1S 1.12151 47 1PX 1.07047 48 1PY 1.03789 49 1PZ 1.11501 50 15 H 1S 0.83988 51 16 H 1S 0.83612 52 17 C 1S 1.12151 53 1PX 1.07047 54 1PY 1.03790 55 1PZ 1.11500 56 18 H 1S 0.83612 57 19 H 1S 0.83988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.960922 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.241765 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.241768 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.960914 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143974 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839513 7 C 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 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0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.675517 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.344885 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839878 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836122 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.344886 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836122 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839879 Mulliken charges: 1 1 C 0.039078 2 C -0.241765 3 C -0.241768 4 C 0.039086 5 C -0.143974 6 H 0.160487 7 C -0.143988 8 H 0.160488 9 H 0.162073 10 H 0.162072 11 S 1.452025 12 O -0.686523 13 O -0.675517 14 C -0.344885 15 H 0.160122 16 H 0.163878 17 C -0.344886 18 H 0.163878 19 H 0.160121 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039078 2 C -0.079693 3 C -0.079695 4 C 0.039086 5 C 0.016513 7 C 0.016499 11 S 1.452025 12 O -0.686523 13 O -0.675517 14 C -0.020886 17 C -0.020887 APT charges: 1 1 C 0.035851 2 C -0.093679 3 C -0.093664 4 C 0.035847 5 C -0.224622 6 H 0.179879 7 C -0.224664 8 H 0.179880 9 H 0.170189 10 H 0.170184 11 S 1.735111 12 O -0.917117 13 O -0.875095 14 C -0.425145 15 H 0.214586 16 H 0.171522 17 C -0.425147 18 H 0.171523 19 H 0.214586 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035851 2 C 0.076506 3 C 0.076524 4 C 0.035847 5 C -0.044743 7 C -0.044784 11 S 1.735111 12 O -0.917117 13 O -0.875095 14 C -0.039037 17 C -0.039038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0482 Y= 1.8337 Z= 0.0002 Tot= 2.7491 N-N= 3.470979959237D+02 E-N=-6.220169704027D+02 KE=-3.451057133609D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186492 -0.936751 2 O -1.120007 -1.094105 3 O -1.089632 -0.877668 4 O -1.022311 -1.011779 5 O -0.997698 -1.002556 6 O -0.904858 -0.908452 7 O -0.864110 -0.863570 8 O -0.777380 -0.774015 9 O -0.737928 -0.626081 10 O -0.729580 -0.733712 11 O -0.644064 -0.627469 12 O -0.617355 -0.617734 13 O -0.613765 -0.577958 14 O -0.572761 -0.484912 15 O -0.554374 -0.415090 16 O -0.551497 -0.451052 17 O -0.535670 -0.520514 18 O -0.535452 -0.432079 19 O -0.520590 -0.528230 20 O -0.504639 -0.478500 21 O -0.471244 -0.405217 22 O -0.465898 -0.452448 23 O -0.443898 -0.422651 24 O -0.437535 -0.272594 25 O -0.435945 -0.314777 26 O -0.411895 -0.377105 27 O -0.398817 -0.399576 28 O -0.340181 -0.293660 29 O -0.330889 -0.355032 30 V -0.050500 -0.282217 31 V -0.014186 -0.177902 32 V 0.007343 -0.278236 33 V 0.032117 -0.242885 34 V 0.056024 -0.093513 35 V 0.066877 -0.244235 36 V 0.095013 -0.055754 37 V 0.122188 -0.216883 38 V 0.127408 -0.223677 39 V 0.141461 -0.235526 40 V 0.150971 -0.183141 41 V 0.158084 -0.210087 42 V 0.176868 -0.241713 43 V 0.187530 -0.242376 44 V 0.196706 -0.182538 45 V 0.198939 -0.214048 46 V 0.203780 -0.241554 47 V 0.206202 -0.247313 48 V 0.208460 -0.229847 49 V 0.209606 -0.229040 50 V 0.216333 -0.222804 51 V 0.217946 -0.265253 52 V 0.228981 -0.250594 53 V 0.279371 -0.094806 54 V 0.280314 -0.129484 55 V 0.286970 -0.115145 56 V 0.292292 -0.087321 57 V 0.327033 -0.036822 Total kinetic energy from orbitals=-3.451057133609D+01 Exact polarizability: 109.691 19.553 98.912 0.001 -0.001 109.272 Approx polarizability: 85.456 25.496 89.813 0.000 0.000 83.432 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 --- -538.1006 -2.2991 -1.8982 -0.0054 0.0556 0.2746 Low frequencies --- 1.8686 69.6164 90.0661 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 26.0849925 22.9820088 50.4245664 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 -- -538.1006 69.6164 90.0661 Red. masses -- 7.5312 3.6383 11.0307 Frc consts -- 1.2848 0.0104 0.0527 IR Inten -- 4.4377 0.4502 0.0111 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.03 0.04 -0.02 -0.02 -0.04 0.05 2 6 -0.23 0.35 -0.17 0.02 -0.07 -0.03 -0.01 -0.12 -0.01 3 6 -0.23 0.35 0.17 -0.02 0.07 -0.03 0.01 0.12 -0.01 4 6 0.02 0.00 0.00 0.03 -0.04 -0.02 0.02 0.04 0.05 5 6 -0.02 -0.04 -0.09 0.02 -0.04 -0.08 0.00 -0.06 -0.12 6 1 0.30 -0.16 0.09 0.05 -0.08 -0.11 -0.02 -0.10 -0.18 7 6 -0.02 -0.04 0.09 -0.02 0.04 -0.08 0.00 0.06 -0.12 8 1 0.30 -0.16 -0.09 -0.05 0.08 -0.11 0.02 0.10 -0.18 9 1 -0.22 0.23 0.14 -0.04 0.14 -0.01 0.04 0.21 0.00 10 1 -0.22 0.23 -0.14 0.04 -0.14 -0.01 -0.04 -0.21 0.00 11 16 0.14 -0.18 0.00 0.00 0.00 0.04 0.00 0.00 0.00 12 8 0.06 0.02 0.00 0.00 0.00 0.06 0.00 0.00 0.52 13 8 -0.02 -0.08 0.00 0.00 0.00 0.10 0.00 0.00 -0.57 14 6 0.01 -0.02 -0.01 0.13 -0.27 -0.02 0.06 0.04 0.11 15 1 -0.02 0.01 -0.01 0.17 -0.34 -0.02 0.09 0.11 0.11 16 1 0.04 -0.08 -0.02 0.19 -0.40 -0.01 0.07 -0.03 0.16 17 6 0.01 -0.02 0.01 -0.13 0.27 -0.02 -0.06 -0.04 0.11 18 1 0.04 -0.08 0.02 -0.19 0.40 -0.01 -0.07 0.03 0.16 19 1 -0.02 0.01 0.01 -0.17 0.34 -0.02 -0.09 -0.11 0.11 4 5 6 A A A Frequencies -- 119.2065 165.2835 195.2308 Red. masses -- 6.0399 5.3068 8.0349 Frc consts -- 0.0506 0.0854 0.1804 IR Inten -- 2.9428 10.7139 5.0926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 -0.06 0.05 -0.07 -0.02 -0.10 0.00 2 6 -0.03 -0.10 0.00 -0.18 0.22 -0.13 -0.03 -0.07 0.00 3 6 -0.03 -0.10 0.00 0.18 -0.22 -0.13 -0.03 -0.07 0.00 4 6 -0.07 0.00 0.00 0.06 -0.05 -0.07 -0.02 -0.10 0.00 5 6 0.01 -0.12 0.00 -0.09 0.10 -0.04 -0.20 0.02 0.00 6 1 0.05 -0.15 0.00 -0.15 0.18 0.00 -0.32 0.11 0.00 7 6 0.01 -0.12 0.00 0.09 -0.10 -0.04 -0.20 0.02 0.00 8 1 0.05 -0.15 0.00 0.15 -0.18 0.00 -0.32 0.11 0.00 9 1 -0.04 -0.12 0.00 0.25 -0.33 -0.16 0.01 -0.10 -0.02 10 1 -0.04 -0.12 0.00 -0.25 0.33 -0.16 0.01 -0.10 0.02 11 16 0.06 -0.05 0.00 0.00 0.00 -0.02 0.23 0.05 0.00 12 8 0.00 0.21 0.00 0.00 0.00 0.26 0.31 -0.29 0.00 13 8 0.33 -0.14 0.00 0.00 0.00 0.16 -0.11 0.18 0.00 14 6 -0.17 0.20 -0.01 0.07 0.03 -0.01 -0.13 0.12 0.00 15 1 -0.20 0.25 -0.01 0.18 -0.05 -0.01 -0.17 0.21 0.00 16 1 -0.23 0.34 -0.01 -0.02 0.17 0.06 -0.17 0.21 -0.01 17 6 -0.17 0.20 0.01 -0.07 -0.03 -0.01 -0.13 0.12 0.00 18 1 -0.23 0.34 0.01 0.02 -0.17 0.06 -0.17 0.21 0.01 19 1 -0.20 0.25 0.01 -0.18 0.05 -0.01 -0.17 0.21 0.00 7 8 9 A A A Frequencies -- 262.0778 280.3233 317.2038 Red. masses -- 4.9310 18.4084 3.3651 Frc consts -- 0.1995 0.8523 0.1995 IR Inten -- 4.5371 99.3399 12.2859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.00 -0.05 0.03 -0.12 0.00 -0.09 0.00 2 6 -0.05 -0.05 -0.02 -0.15 0.15 -0.12 -0.01 -0.04 -0.01 3 6 -0.05 -0.05 0.02 0.15 -0.15 -0.12 -0.01 -0.04 0.01 4 6 -0.07 0.01 0.00 0.05 -0.03 -0.12 0.00 -0.09 0.00 5 6 0.19 -0.19 0.00 -0.02 0.00 -0.06 -0.02 -0.06 -0.01 6 1 0.37 -0.32 0.00 0.05 -0.02 -0.04 0.01 -0.07 0.01 7 6 0.19 -0.19 0.00 0.02 0.00 -0.06 -0.02 -0.06 0.01 8 1 0.37 -0.32 0.00 -0.05 0.02 -0.04 0.01 -0.07 -0.01 9 1 -0.13 -0.03 0.04 0.11 -0.12 -0.10 -0.01 -0.04 0.01 10 1 -0.13 -0.03 -0.04 -0.11 0.12 -0.10 -0.01 -0.04 -0.01 11 16 0.06 0.11 0.00 0.00 0.00 0.62 0.03 -0.02 0.00 12 8 0.06 0.12 0.00 0.00 0.00 -0.34 -0.03 0.15 0.00 13 8 -0.15 0.20 0.00 0.00 0.00 -0.35 -0.15 0.05 0.00 14 6 -0.09 -0.08 -0.08 0.09 0.02 -0.05 0.09 0.07 0.22 15 1 -0.15 -0.17 -0.08 0.18 -0.05 -0.05 0.29 0.24 0.22 16 1 -0.06 -0.07 -0.16 0.00 0.14 0.01 0.00 0.05 0.45 17 6 -0.09 -0.08 0.08 -0.09 -0.02 -0.05 0.09 0.07 -0.22 18 1 -0.06 -0.07 0.16 0.00 -0.14 0.01 0.00 0.05 -0.45 19 1 -0.15 -0.17 0.08 -0.18 0.05 -0.05 0.29 0.24 -0.22 10 11 12 A A A Frequencies -- 333.8048 399.1980 437.3504 Red. masses -- 4.8741 2.4731 3.4109 Frc consts -- 0.3200 0.2322 0.3844 IR Inten -- 19.2075 0.0271 56.0930 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.12 0.00 0.00 -0.03 0.13 -0.09 0.20 0.00 2 6 0.10 -0.03 -0.05 -0.07 -0.03 0.03 0.04 -0.06 0.04 3 6 0.10 -0.03 0.05 0.07 0.03 0.03 0.04 -0.06 -0.04 4 6 0.19 -0.12 0.00 0.00 0.03 0.13 -0.09 0.20 0.00 5 6 -0.07 0.02 -0.01 -0.13 0.05 -0.08 -0.06 0.03 0.00 6 1 -0.15 0.12 0.02 -0.35 0.16 -0.16 -0.12 0.06 -0.01 7 6 -0.07 0.02 0.01 0.13 -0.05 -0.08 -0.06 0.03 0.00 8 1 -0.15 0.12 -0.02 0.35 -0.16 -0.16 -0.12 0.06 0.01 9 1 0.14 -0.02 0.04 0.14 0.06 0.02 0.12 -0.17 -0.08 10 1 0.14 -0.02 -0.04 -0.14 -0.06 0.02 0.12 -0.17 0.08 11 16 0.01 -0.08 0.00 0.00 0.00 0.02 0.10 -0.11 0.00 12 8 -0.09 0.22 0.00 0.00 0.00 0.00 0.04 0.11 0.00 13 8 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.10 -0.03 0.00 14 6 -0.02 0.06 -0.17 -0.10 -0.06 -0.06 0.02 -0.05 -0.01 15 1 -0.29 0.16 -0.17 -0.35 -0.13 -0.06 0.21 -0.51 -0.01 16 1 0.04 0.10 -0.37 0.00 -0.07 -0.30 -0.09 0.19 -0.02 17 6 -0.02 0.06 0.17 0.10 0.06 -0.06 0.02 -0.05 0.01 18 1 0.04 0.10 0.37 0.00 0.07 -0.30 -0.09 0.19 0.03 19 1 -0.29 0.16 0.17 0.35 0.13 -0.06 0.21 -0.51 0.01 13 14 15 A A A Frequencies -- 453.0582 500.9323 542.7131 Red. masses -- 3.0396 3.3349 2.7149 Frc consts -- 0.3676 0.4931 0.4711 IR Inten -- 1.0281 2.9195 32.3490 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 0.12 0.16 0.02 -0.01 0.07 0.04 -0.01 2 6 -0.04 0.08 -0.05 0.15 0.05 -0.08 0.00 -0.03 -0.17 3 6 0.04 -0.08 -0.05 -0.15 -0.05 -0.08 0.00 -0.03 0.17 4 6 -0.02 -0.10 0.12 -0.16 -0.02 -0.01 0.07 0.04 0.01 5 6 0.16 -0.03 -0.10 -0.02 0.14 -0.08 -0.09 -0.12 -0.02 6 1 0.43 -0.20 -0.03 -0.21 0.34 0.00 -0.07 -0.04 0.09 7 6 -0.16 0.03 -0.10 0.02 -0.14 -0.08 -0.09 -0.12 0.02 8 1 -0.43 0.20 -0.03 0.21 -0.34 0.00 -0.07 -0.04 -0.09 9 1 0.16 0.01 -0.05 -0.15 -0.03 -0.07 -0.03 0.00 0.17 10 1 -0.16 -0.01 -0.05 0.15 0.03 -0.07 -0.03 0.00 -0.17 11 16 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.06 0.00 12 8 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.05 0.00 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.03 0.00 14 6 -0.12 -0.04 0.05 -0.07 -0.04 0.12 0.07 0.03 -0.02 15 1 -0.15 -0.23 0.05 0.08 0.14 0.12 0.24 -0.37 -0.02 16 1 -0.19 0.21 -0.05 -0.08 -0.21 0.33 -0.11 0.42 -0.03 17 6 0.12 0.04 0.05 0.07 0.04 0.12 0.07 0.03 0.02 18 1 0.19 -0.21 -0.05 0.08 0.21 0.33 -0.11 0.42 0.03 19 1 0.15 0.23 0.05 -0.08 -0.14 0.12 0.24 -0.37 0.02 16 17 18 A A A Frequencies -- 593.1731 612.2363 708.3604 Red. masses -- 1.1508 1.6223 3.2791 Frc consts -- 0.2386 0.3583 0.9694 IR Inten -- 1.3775 2.1747 0.0072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.11 0.00 -0.15 0.25 -0.01 2 6 0.04 -0.04 0.02 -0.01 0.04 0.07 0.03 -0.01 0.07 3 6 -0.04 0.04 0.02 -0.01 0.04 -0.07 -0.03 0.01 0.07 4 6 0.01 -0.03 -0.01 0.01 -0.11 0.00 0.15 -0.25 -0.01 5 6 -0.03 0.02 -0.01 0.06 0.06 0.00 0.01 0.08 -0.05 6 1 -0.10 0.07 -0.03 0.04 0.03 -0.05 -0.02 0.10 -0.04 7 6 0.03 -0.02 -0.01 0.06 0.06 0.00 -0.01 -0.08 -0.05 8 1 0.10 -0.07 -0.03 0.04 0.03 0.05 0.02 -0.10 -0.04 9 1 -0.10 0.11 0.05 -0.07 0.14 -0.04 -0.19 0.28 0.15 10 1 0.10 -0.11 0.05 -0.07 0.14 0.04 0.19 -0.28 0.15 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.00 -0.04 -0.01 0.01 0.02 0.04 -0.02 15 1 0.22 -0.39 0.00 0.13 -0.38 0.01 -0.17 0.45 -0.02 16 1 -0.21 0.45 0.02 -0.26 0.46 0.02 0.07 -0.08 -0.02 17 6 -0.01 -0.01 0.00 -0.04 -0.01 -0.01 -0.02 -0.04 -0.02 18 1 0.21 -0.45 0.02 -0.26 0.46 -0.02 -0.07 0.08 -0.02 19 1 -0.22 0.39 0.00 0.13 -0.38 -0.01 0.17 -0.45 -0.02 19 20 21 A A A Frequencies -- 788.8582 817.9131 847.5766 Red. masses -- 1.1416 4.7576 2.8293 Frc consts -- 0.4186 1.8752 1.1975 IR Inten -- 37.4977 2.1436 2.0545 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.02 -0.20 0.01 -0.03 -0.01 -0.15 2 6 0.01 0.02 0.01 0.00 0.10 0.16 0.09 0.04 -0.13 3 6 0.01 0.02 -0.01 0.00 -0.10 0.16 0.09 0.04 0.13 4 6 0.01 -0.02 0.01 0.02 0.20 0.01 -0.03 -0.01 0.15 5 6 -0.06 0.04 -0.02 0.14 0.21 -0.14 0.05 0.02 -0.01 6 1 0.43 -0.28 0.07 0.30 0.16 0.01 -0.12 0.22 0.07 7 6 -0.06 0.04 0.02 -0.14 -0.21 -0.14 0.05 0.02 0.01 8 1 0.43 -0.28 -0.07 -0.30 -0.16 0.01 -0.12 0.22 -0.07 9 1 0.32 -0.32 -0.12 -0.15 0.18 0.23 0.31 0.01 0.08 10 1 0.32 -0.32 0.12 0.15 -0.18 0.23 0.31 0.01 -0.08 11 16 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.10 0.04 -0.03 -0.09 -0.04 0.14 15 1 -0.01 -0.02 0.01 0.02 -0.14 -0.04 -0.42 -0.20 0.14 16 1 -0.02 0.05 -0.01 0.20 -0.02 -0.21 -0.01 -0.02 -0.12 17 6 0.00 0.00 0.00 -0.10 -0.04 -0.03 -0.09 -0.04 -0.14 18 1 -0.02 0.05 0.01 -0.20 0.02 -0.21 -0.01 -0.02 0.12 19 1 -0.01 -0.02 -0.01 -0.02 0.14 -0.04 -0.42 -0.20 -0.14 22 23 24 A A A Frequencies -- 924.4578 930.0528 942.1453 Red. masses -- 1.4335 1.3007 1.5601 Frc consts -- 0.7218 0.6629 0.8159 IR Inten -- 0.3106 0.0722 2.4996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.01 -0.02 0.03 -0.02 -0.01 0.02 2 6 0.06 -0.03 0.02 -0.02 0.04 -0.04 0.03 0.02 -0.11 3 6 -0.06 0.03 0.02 -0.02 0.04 0.04 -0.03 -0.02 -0.11 4 6 0.03 -0.01 0.00 -0.01 -0.02 -0.03 0.02 0.01 0.02 5 6 0.11 -0.02 -0.02 0.06 -0.01 -0.02 0.01 -0.02 0.04 6 1 -0.32 0.30 -0.03 -0.25 0.23 -0.03 -0.06 0.13 0.15 7 6 -0.11 0.02 -0.02 0.06 -0.01 0.02 -0.01 0.02 0.04 8 1 0.32 -0.30 -0.03 -0.25 0.23 0.03 0.06 -0.13 0.15 9 1 0.35 -0.36 -0.12 0.28 -0.36 -0.10 -0.28 0.15 -0.02 10 1 -0.35 0.36 -0.12 0.28 -0.36 0.10 0.28 -0.15 -0.02 11 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 14 6 0.03 0.01 0.00 -0.03 -0.02 -0.05 0.06 0.03 0.07 15 1 -0.05 0.00 0.00 0.24 0.12 -0.04 -0.35 -0.16 0.05 16 1 0.05 0.07 -0.10 -0.14 -0.02 0.24 0.19 0.09 -0.37 17 6 -0.03 -0.01 0.00 -0.03 -0.02 0.05 -0.06 -0.03 0.07 18 1 -0.05 -0.07 -0.10 -0.14 -0.02 -0.24 -0.19 -0.09 -0.37 19 1 0.05 0.00 0.00 0.24 0.12 0.04 0.35 0.16 0.05 25 26 27 A A A Frequencies -- 963.2582 983.4104 1000.3406 Red. masses -- 1.6433 1.5663 10.5862 Frc consts -- 0.8984 0.8925 6.2415 IR Inten -- 8.7841 2.0755 205.8195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.01 -0.02 0.01 0.02 -0.02 0.02 2 6 0.09 -0.02 -0.06 -0.08 0.05 -0.01 -0.09 0.03 0.00 3 6 0.09 -0.02 0.06 0.08 -0.05 -0.01 -0.09 0.03 0.00 4 6 -0.02 0.00 0.01 -0.01 0.02 0.01 0.02 -0.02 -0.02 5 6 -0.03 0.04 0.01 0.09 -0.07 0.02 0.03 -0.01 0.00 6 1 0.23 -0.07 0.12 -0.40 0.25 -0.06 -0.13 0.06 -0.08 7 6 -0.03 0.04 -0.01 -0.09 0.07 0.02 0.03 -0.01 0.00 8 1 0.23 -0.07 -0.12 0.40 -0.25 -0.06 -0.13 0.06 0.08 9 1 -0.06 0.32 0.15 -0.22 0.35 0.12 0.10 -0.33 -0.09 10 1 -0.06 0.32 -0.15 0.22 -0.35 0.12 0.10 -0.33 0.09 11 16 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.16 0.16 0.00 12 8 0.05 0.02 0.00 0.00 0.00 0.00 0.50 0.15 0.00 13 8 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.19 -0.46 0.00 14 6 -0.08 -0.03 -0.05 -0.03 0.00 -0.03 0.05 0.02 0.01 15 1 0.29 0.11 -0.03 0.15 0.02 -0.02 -0.08 -0.06 0.00 16 1 -0.17 -0.14 0.36 -0.05 -0.09 0.15 0.09 0.07 -0.17 17 6 -0.08 -0.03 0.05 0.03 0.00 -0.03 0.05 0.02 -0.01 18 1 -0.17 -0.14 -0.36 0.05 0.09 0.15 0.09 0.07 0.17 19 1 0.29 0.11 0.03 -0.15 -0.02 -0.02 -0.08 -0.06 0.00 28 29 30 A A A Frequencies -- 1029.5193 1036.2827 1139.4006 Red. masses -- 1.3833 1.3542 1.3963 Frc consts -- 0.8638 0.8568 1.0680 IR Inten -- 0.0509 139.7608 16.4563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 -0.01 0.03 0.00 -0.05 -0.02 0.07 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 -0.07 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 -0.07 4 6 0.02 -0.04 0.00 -0.01 0.03 0.00 0.05 0.02 0.07 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 6 1 0.01 -0.01 0.01 0.01 0.00 0.01 0.16 0.24 0.47 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 8 1 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.16 -0.24 0.46 9 1 0.04 -0.03 -0.02 -0.03 0.03 0.02 0.25 0.25 -0.06 10 1 -0.04 0.03 -0.02 -0.03 0.03 -0.02 -0.25 -0.25 -0.06 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.05 0.11 0.00 0.05 -0.11 0.00 -0.01 0.00 -0.05 15 1 0.19 -0.45 0.00 -0.20 0.45 0.00 0.19 0.09 -0.04 16 1 0.21 -0.44 -0.01 -0.21 0.44 0.01 -0.04 -0.01 0.09 17 6 0.05 -0.11 0.00 0.05 -0.11 0.00 0.01 0.00 -0.05 18 1 -0.21 0.44 -0.01 -0.21 0.44 -0.01 0.04 0.01 0.09 19 1 -0.19 0.45 0.00 -0.20 0.45 0.00 -0.19 -0.09 -0.04 31 32 33 A A A Frequencies -- 1143.1898 1168.3622 1203.3229 Red. masses -- 1.5121 1.0858 18.6888 Frc consts -- 1.1643 0.8733 15.9439 IR Inten -- 5.0106 1.9270 228.5289 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 -0.02 -0.01 0.04 0.00 0.01 -0.01 2 6 -0.04 0.02 0.06 0.01 0.01 0.02 -0.03 0.00 0.00 3 6 -0.04 0.02 -0.06 0.01 0.01 -0.02 -0.03 0.00 0.00 4 6 0.02 0.01 0.03 -0.02 -0.01 -0.04 0.00 0.01 0.01 5 6 -0.02 -0.08 0.09 0.00 -0.02 0.02 0.00 -0.03 0.04 6 1 -0.06 0.00 0.14 0.13 0.31 0.59 0.00 -0.06 0.01 7 6 -0.02 -0.08 -0.09 0.00 -0.02 -0.02 0.00 -0.03 -0.04 8 1 -0.06 0.00 -0.14 0.13 0.31 -0.59 0.00 -0.06 -0.01 9 1 0.52 0.41 -0.08 -0.12 -0.10 -0.03 0.17 0.11 -0.02 10 1 0.52 0.41 0.08 -0.12 -0.10 0.03 0.17 0.11 0.02 11 16 -0.01 -0.01 0.00 0.00 0.00 0.00 0.37 0.35 0.00 12 8 0.02 0.01 0.00 0.00 0.00 0.00 -0.53 -0.13 0.00 13 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 -0.55 0.00 14 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 15 1 0.07 0.03 -0.01 -0.03 -0.02 0.00 0.01 0.04 0.00 16 1 0.00 0.01 0.00 0.02 0.01 -0.05 -0.01 0.03 -0.01 17 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.00 0.01 0.00 0.02 0.01 0.05 -0.01 0.03 0.01 19 1 0.07 0.03 0.01 -0.03 -0.02 0.00 0.01 0.04 0.00 34 35 36 A A A Frequencies -- 1234.2651 1296.4875 1325.8025 Red. masses -- 1.4290 1.4063 1.3863 Frc consts -- 1.2827 1.3927 1.4357 IR Inten -- 0.8288 7.0906 12.3709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.10 0.02 0.01 -0.06 0.08 0.03 -0.07 2 6 0.02 -0.01 -0.04 -0.08 -0.05 0.04 -0.01 0.02 0.05 3 6 -0.02 0.01 -0.04 0.08 0.05 0.04 -0.01 0.02 -0.05 4 6 0.07 0.02 0.10 -0.02 -0.01 -0.06 0.08 0.03 0.07 5 6 0.00 0.00 -0.02 0.00 -0.02 -0.05 -0.01 -0.02 0.03 6 1 0.01 0.00 -0.02 0.10 0.23 0.39 -0.02 -0.02 0.03 7 6 0.00 0.00 -0.02 0.00 0.02 -0.05 -0.01 -0.02 -0.03 8 1 -0.01 0.00 -0.02 -0.10 -0.23 0.39 -0.02 -0.02 -0.03 9 1 -0.50 -0.44 -0.03 -0.15 -0.17 0.03 -0.16 -0.13 -0.04 10 1 0.50 0.44 -0.03 0.15 0.17 0.03 -0.16 -0.13 0.04 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 -0.04 0.00 0.00 0.01 0.01 0.01 -0.03 15 1 0.16 0.07 -0.03 -0.34 -0.15 0.01 -0.35 -0.17 -0.01 16 1 -0.04 -0.02 0.09 -0.10 -0.04 0.26 -0.17 -0.08 0.50 17 6 0.01 0.00 -0.04 0.00 0.00 0.01 0.01 0.01 0.03 18 1 0.04 0.02 0.09 0.10 0.04 0.26 -0.17 -0.08 -0.50 19 1 -0.16 -0.07 -0.03 0.34 0.15 0.01 -0.35 -0.17 0.01 37 38 39 A A A Frequencies -- 1338.2880 1356.8070 1417.4065 Red. masses -- 1.3169 2.1596 5.8096 Frc consts -- 1.3896 2.3424 6.8768 IR Inten -- 4.9521 49.2925 31.0366 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.02 -0.08 -0.03 0.18 -0.04 -0.01 0.02 2 6 -0.05 -0.03 0.03 0.04 0.01 -0.04 0.26 0.24 0.14 3 6 0.05 0.03 0.03 0.04 0.01 0.04 0.26 0.24 -0.14 4 6 -0.06 -0.03 -0.02 -0.08 -0.03 -0.18 -0.04 -0.01 -0.02 5 6 -0.01 -0.03 -0.04 0.00 0.00 -0.04 -0.12 -0.22 -0.07 6 1 0.05 0.12 0.21 -0.01 -0.02 -0.07 -0.25 -0.22 -0.22 7 6 0.01 0.03 -0.04 0.00 0.00 0.04 -0.12 -0.22 0.07 8 1 -0.05 -0.12 0.21 -0.01 -0.02 0.07 -0.25 -0.22 0.22 9 1 -0.10 -0.09 0.03 0.27 0.21 0.02 -0.24 -0.13 -0.11 10 1 0.10 0.09 0.03 0.27 0.21 -0.02 -0.24 -0.13 0.11 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 -0.04 -0.02 0.04 0.07 0.03 -0.01 -0.05 -0.03 0.02 15 1 0.38 0.17 0.03 -0.47 -0.20 -0.03 0.12 0.07 0.02 16 1 0.14 0.06 -0.46 -0.05 -0.03 0.25 0.00 0.00 -0.14 17 6 0.04 0.02 0.04 0.07 0.03 0.01 -0.05 -0.03 -0.02 18 1 -0.14 -0.06 -0.46 -0.05 -0.03 -0.25 0.00 0.00 0.14 19 1 -0.38 -0.17 0.03 -0.47 -0.20 0.03 0.12 0.07 -0.02 40 41 42 A A A Frequencies -- 1443.2607 1568.8332 1775.2917 Red. masses -- 5.5186 8.4533 9.8099 Frc consts -- 6.7728 12.2583 18.2160 IR Inten -- 44.2041 0.1513 0.0054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.09 -0.02 -0.01 0.03 0.39 0.18 0.24 2 6 0.05 0.07 -0.11 0.23 0.30 0.15 -0.05 -0.03 -0.01 3 6 0.05 0.07 0.11 -0.23 -0.30 0.15 0.05 0.03 -0.01 4 6 -0.04 -0.03 -0.09 0.02 0.01 0.03 -0.39 -0.18 0.24 5 6 0.00 0.03 0.41 -0.18 -0.32 -0.18 0.00 0.00 0.00 6 1 -0.06 -0.28 -0.15 -0.03 0.07 0.34 0.00 -0.01 0.01 7 6 0.00 0.03 -0.41 0.18 0.32 -0.18 0.00 0.00 0.00 8 1 -0.06 -0.28 0.14 0.03 -0.07 0.34 0.00 0.01 0.01 9 1 -0.23 -0.36 0.02 0.10 0.05 0.14 -0.07 -0.03 -0.01 10 1 -0.23 -0.36 -0.02 -0.10 -0.05 0.14 0.07 0.03 -0.01 11 16 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.02 0.05 0.02 -0.03 0.30 0.14 -0.22 15 1 -0.02 -0.03 0.00 -0.03 -0.01 -0.02 -0.03 -0.01 -0.21 16 1 0.02 0.02 -0.07 0.03 0.00 0.05 0.18 0.09 0.08 17 6 0.00 0.00 -0.02 -0.05 -0.02 -0.03 -0.30 -0.14 -0.22 18 1 0.02 0.02 0.07 -0.03 0.00 0.05 -0.18 -0.09 0.08 19 1 -0.02 -0.03 0.00 0.03 0.01 -0.02 0.03 0.01 -0.22 43 44 45 A A A Frequencies -- 1779.0292 2724.7786 2726.7856 Red. masses -- 10.0000 1.0939 1.0953 Frc consts -- 18.6472 4.7853 4.7985 IR Inten -- 0.9589 34.0355 44.2559 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.16 0.33 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.03 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 -0.04 -0.03 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.35 0.16 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.02 0.01 0.01 -0.01 0.01 0.01 -0.01 7 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.01 9 1 0.07 0.05 -0.03 0.02 -0.02 0.11 -0.01 0.02 -0.09 10 1 0.07 0.05 0.03 -0.02 0.02 0.11 -0.01 0.02 0.09 11 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.28 -0.13 0.22 0.03 0.02 0.05 -0.03 -0.02 -0.05 15 1 -0.03 -0.01 0.20 0.02 0.01 -0.46 -0.02 -0.01 0.48 16 1 -0.17 -0.08 -0.08 -0.45 -0.21 -0.16 0.44 0.20 0.16 17 6 -0.28 -0.13 -0.22 -0.03 -0.02 0.05 -0.03 -0.02 0.05 18 1 -0.16 -0.08 0.08 0.45 0.21 -0.16 0.44 0.20 -0.16 19 1 -0.03 -0.01 -0.20 -0.02 -0.01 -0.46 -0.02 -0.01 -0.48 46 47 48 A A A Frequencies -- 2739.5622 2743.1521 2751.8540 Red. masses -- 1.0718 1.0715 1.0712 Frc consts -- 4.7392 4.7506 4.7793 IR Inten -- 164.5750 16.7614 122.3508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 -0.05 -0.01 0.01 0.05 0.00 0.00 -0.02 3 6 -0.01 0.01 -0.05 -0.01 0.01 -0.05 0.00 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 0.01 0.01 0.01 0.00 0.03 0.03 -0.03 6 1 0.12 0.15 -0.12 -0.13 -0.16 0.12 -0.35 -0.45 0.34 7 6 0.01 0.01 0.01 0.01 0.01 0.00 -0.03 -0.03 -0.03 8 1 -0.12 -0.15 -0.12 -0.13 -0.16 -0.12 0.35 0.45 0.34 9 1 0.11 -0.12 0.64 0.11 -0.12 0.64 0.04 -0.04 0.22 10 1 -0.11 0.12 0.64 0.11 -0.12 -0.64 -0.04 0.04 0.22 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 16 1 0.08 0.04 0.03 0.07 0.03 0.03 0.03 0.01 0.01 17 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.08 -0.04 0.03 0.07 0.03 -0.03 -0.03 -0.01 0.01 19 1 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 49 50 51 A A A Frequencies -- 2762.4053 2780.6660 2788.4364 Red. masses -- 1.0788 1.0548 1.0545 Frc consts -- 4.8502 4.8054 4.8307 IR Inten -- 228.5480 238.7153 134.9621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 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 -0.03 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.35 0.45 -0.34 -0.01 -0.01 0.01 -0.03 -0.04 0.03 7 6 -0.03 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.35 0.45 0.34 0.01 0.01 0.01 -0.03 -0.04 -0.03 9 1 0.04 -0.04 0.22 0.00 0.00 0.02 -0.01 0.01 -0.05 10 1 0.04 -0.04 -0.22 0.00 0.00 0.02 -0.01 0.01 0.05 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.03 0.02 -0.03 -0.03 -0.02 0.03 15 1 0.00 0.00 -0.04 0.01 0.00 0.52 -0.01 0.00 -0.51 16 1 0.05 0.02 0.02 -0.40 -0.18 -0.18 0.40 0.19 0.18 17 6 0.00 0.00 0.00 -0.03 -0.02 -0.03 -0.03 -0.02 -0.03 18 1 0.05 0.02 -0.02 0.40 0.18 -0.18 0.40 0.19 -0.18 19 1 0.00 0.00 0.04 -0.01 0.00 0.52 -0.01 0.00 0.51 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1239.653601804.819481952.88133 X 0.99710 0.07611 0.00000 Y -0.07611 0.99710 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06987 0.04799 0.04435 Rotational constants (GHZ): 1.45584 0.99996 0.92414 1 imaginary frequencies ignored. Zero-point vibrational energy 344231.6 (Joules/Mol) 82.27334 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.16 129.58 171.51 237.81 280.89 (Kelvin) 377.07 403.32 456.38 480.27 574.36 629.25 651.85 720.73 780.84 853.44 880.87 1019.17 1134.99 1176.79 1219.47 1330.09 1338.14 1355.54 1385.91 1414.91 1439.27 1481.25 1490.98 1639.34 1644.79 1681.01 1731.31 1775.83 1865.35 1907.53 1925.50 1952.14 2039.33 2076.53 2257.20 2554.25 2559.62 3920.34 3923.23 3941.61 3946.78 3959.30 3974.48 4000.75 4011.93 Zero-point correction= 0.131111 (Hartree/Particle) Thermal correction to Energy= 0.141460 Thermal correction to Enthalpy= 0.142404 Thermal correction to Gibbs Free Energy= 0.095247 Sum of electronic and zero-point Energies= 0.148873 Sum of electronic and thermal Energies= 0.159222 Sum of electronic and thermal Enthalpies= 0.160166 Sum of electronic and thermal Free Energies= 0.113009 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.767 38.806 99.251 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.859 Vibrational 86.990 32.845 28.127 Vibration 1 0.598 1.969 4.164 Vibration 2 0.602 1.956 3.659 Vibration 3 0.609 1.933 3.113 Vibration 4 0.624 1.885 2.488 Vibration 5 0.636 1.847 2.178 Vibration 6 0.669 1.742 1.648 Vibration 7 0.680 1.710 1.532 Vibration 8 0.704 1.641 1.324 Vibration 9 0.715 1.608 1.242 Vibration 10 0.765 1.472 0.966 Vibration 11 0.798 1.389 0.835 Vibration 12 0.812 1.354 0.787 Vibration 13 0.856 1.248 0.656 Vibration 14 0.898 1.156 0.559 Vibration 15 0.951 1.046 0.462 Vibration 16 0.971 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.154762D-43 -43.810337 -100.877028 Total V=0 0.313593D+17 16.496366 37.984287 Vib (Bot) 0.241600D-57 -57.616902 -132.667820 Vib (Bot) 1 0.296271D+01 0.471690 1.086106 Vib (Bot) 2 0.228280D+01 0.358468 0.825402 Vib (Bot) 3 0.171463D+01 0.234170 0.539197 Vib (Bot) 4 0.122113D+01 0.086761 0.199774 Vib (Bot) 5 0.102317D+01 0.009949 0.022909 Vib (Bot) 6 0.740363D+00 -0.130555 -0.300615 Vib (Bot) 7 0.685740D+00 -0.163840 -0.377256 Vib (Bot) 8 0.593611D+00 -0.226498 -0.521531 Vib (Bot) 9 0.558432D+00 -0.253030 -0.582622 Vib (Bot) 10 0.446748D+00 -0.349937 -0.805760 Vib (Bot) 11 0.396102D+00 -0.402194 -0.926085 Vib (Bot) 12 0.377570D+00 -0.423003 -0.974000 Vib (Bot) 13 0.327823D+00 -0.484361 -1.115282 Vib (Bot) 14 0.291182D+00 -0.535836 -1.233808 Vib (Bot) 15 0.253496D+00 -0.596028 -1.372406 Vib (Bot) 16 0.240818D+00 -0.618311 -1.423713 Vib (V=0) 0.489554D+03 2.689801 6.193496 Vib (V=0) 1 0.350461D+01 0.544640 1.254079 Vib (V=0) 2 0.283691D+01 0.452846 1.042717 Vib (V=0) 3 0.228604D+01 0.359085 0.826823 Vib (V=0) 4 0.181953D+01 0.259958 0.598577 Vib (V=0) 5 0.163881D+01 0.214528 0.493969 Vib (V=0) 6 0.139339D+01 0.144071 0.331736 Vib (V=0) 7 0.134867D+01 0.129906 0.299119 Vib (V=0) 8 0.127613D+01 0.105894 0.243830 Vib (V=0) 9 0.124956D+01 0.096759 0.222795 Vib (V=0) 10 0.117051D+01 0.068375 0.157440 Vib (V=0) 11 0.113788D+01 0.056098 0.129171 Vib (V=0) 12 0.112655D+01 0.051749 0.119156 Vib (V=0) 13 0.109789D+01 0.040557 0.093387 Vib (V=0) 14 0.107861D+01 0.032864 0.075671 Vib (V=0) 15 0.106059D+01 0.025547 0.058825 Vib (V=0) 16 0.105497D+01 0.023241 0.053514 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.748258D+06 5.874051 13.525503 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016136 0.000015738 -0.000001482 2 6 -0.000023897 -0.000115053 -0.000032021 3 6 -0.000021948 -0.000106823 0.000030945 4 6 -0.000011964 0.000015857 0.000001028 5 6 0.000046893 0.000072509 0.000077288 6 1 0.000003841 0.000000474 0.000000157 7 6 0.000041817 0.000068673 -0.000073911 8 1 0.000003865 0.000000561 -0.000000211 9 1 -0.000008119 0.000004401 0.000001668 10 1 -0.000008704 0.000005564 -0.000003418 11 16 0.000010139 0.000045141 -0.000000257 12 8 -0.000008094 -0.000001435 0.000001129 13 8 -0.000012031 0.000013664 -0.000000793 14 6 0.000002033 -0.000009035 -0.000002209 15 1 -0.000000184 0.000000431 -0.000000139 16 1 0.000000296 -0.000001087 0.000000437 17 6 0.000002297 -0.000008792 0.000002104 18 1 0.000000188 -0.000001237 -0.000000351 19 1 -0.000000290 0.000000449 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115053 RMS 0.000031597 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096266 RMS 0.000014245 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 --- -0.05054 0.00252 0.00614 0.01060 0.01143 Eigenvalues --- 0.01325 0.01535 0.01748 0.01785 0.01890 Eigenvalues --- 0.01947 0.02152 0.02324 0.02529 0.02954 Eigenvalues --- 0.04211 0.04365 0.04451 0.04475 0.05172 Eigenvalues --- 0.06065 0.07650 0.08481 0.08565 0.09365 Eigenvalues --- 0.10084 0.10167 0.10662 0.10670 0.11171 Eigenvalues --- 0.14029 0.14192 0.15965 0.25762 0.26231 Eigenvalues --- 0.26634 0.26838 0.26903 0.27368 0.27939 Eigenvalues --- 0.28042 0.32932 0.33708 0.35943 0.40342 Eigenvalues --- 0.46383 0.48856 0.52008 0.56300 0.76220 Eigenvalues --- 0.76807 Eigenvectors required to have negative eigenvalues: R10 R6 D36 D16 D30 1 0.54912 0.54911 0.17873 -0.17873 -0.17270 D1 D37 D15 R13 R8 1 0.17270 0.16018 -0.16018 0.13652 -0.13059 Angle between quadratic step and forces= 83.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027898 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80548 0.00001 0.00000 -0.00004 -0.00004 2.80544 R2 2.81411 0.00000 0.00000 -0.00002 -0.00002 2.81410 R3 2.52924 0.00000 0.00000 0.00001 0.00001 2.52926 R4 2.63868 0.00010 0.00000 0.00009 0.00009 2.63877 R5 2.06110 0.00000 0.00000 -0.00001 -0.00001 2.06109 R6 4.29819 -0.00003 0.00000 0.00045 0.00045 4.29864 R7 2.80549 0.00001 0.00000 -0.00005 -0.00005 2.80544 R8 2.63870 0.00009 0.00000 0.00007 0.00007 2.63877 R9 2.06110 0.00000 0.00000 -0.00001 -0.00001 2.06109 R10 4.29805 -0.00002 0.00000 0.00059 0.00059 4.29864 R11 2.52924 0.00000 0.00000 0.00002 0.00002 2.52926 R12 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R13 2.66599 -0.00004 0.00000 -0.00001 -0.00001 2.66598 R14 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R15 2.70694 -0.00001 0.00000 -0.00004 -0.00004 2.70690 R16 2.69859 -0.00001 0.00000 -0.00003 -0.00003 2.69856 R17 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R18 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R19 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R20 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A1 1.97749 0.00000 0.00000 0.00007 0.00007 1.97756 A2 2.13044 0.00000 0.00000 -0.00002 -0.00002 2.13042 A3 2.17524 0.00000 0.00000 -0.00004 -0.00004 2.17519 A4 2.07568 0.00000 0.00000 0.00011 0.00011 2.07579 A5 2.03795 0.00000 0.00000 -0.00004 -0.00004 2.03791 A6 1.51868 0.00000 0.00000 -0.00002 -0.00002 1.51866 A7 2.10026 0.00000 0.00000 -0.00003 -0.00003 2.10023 A8 1.58398 -0.00001 0.00000 -0.00026 -0.00026 1.58372 A9 1.95344 0.00001 0.00000 0.00020 0.00020 1.95364 A10 2.07566 0.00000 0.00000 0.00013 0.00013 2.07579 A11 2.03795 0.00000 0.00000 -0.00004 -0.00004 2.03791 A12 1.51873 0.00000 0.00000 -0.00007 -0.00007 1.51866 A13 2.10025 0.00000 0.00000 -0.00002 -0.00002 2.10023 A14 1.58400 -0.00001 0.00000 -0.00028 -0.00028 1.58372 A15 1.95345 0.00001 0.00000 0.00020 0.00020 1.95364 A16 1.97748 0.00000 0.00000 0.00008 0.00008 1.97756 A17 2.17525 0.00000 0.00000 -0.00005 -0.00005 2.17519 A18 2.13044 0.00000 0.00000 -0.00003 -0.00003 2.13042 A19 2.12252 0.00000 0.00000 -0.00004 -0.00004 2.12248 A20 2.03605 -0.00001 0.00000 0.00005 0.00005 2.03610 A21 2.10891 0.00000 0.00000 -0.00002 -0.00002 2.10889 A22 2.03603 0.00000 0.00000 0.00006 0.00006 2.03610 A23 2.12252 0.00000 0.00000 -0.00004 -0.00004 2.12248 A24 2.10892 0.00000 0.00000 -0.00003 -0.00003 2.10889 A25 1.25115 0.00001 0.00000 -0.00008 -0.00008 1.25107 A26 1.92066 0.00001 0.00000 0.00018 0.00018 1.92084 A27 2.00399 -0.00002 0.00000 -0.00033 -0.00033 2.00366 A28 1.92077 0.00001 0.00000 0.00007 0.00007 1.92084 A29 2.00387 -0.00002 0.00000 -0.00021 -0.00021 2.00366 A30 2.16070 0.00001 0.00000 0.00023 0.00023 2.16092 A31 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A32 2.15373 0.00000 0.00000 0.00001 0.00001 2.15374 A33 1.97339 0.00000 0.00000 -0.00001 -0.00001 1.97338 A34 2.15373 0.00000 0.00000 0.00000 0.00000 2.15374 A35 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A36 1.97339 0.00000 0.00000 -0.00001 -0.00001 1.97338 D1 -0.64985 0.00000 0.00000 0.00033 0.00033 -0.64952 D2 2.88128 0.00000 0.00000 0.00023 0.00023 2.88151 D3 0.90720 -0.00001 0.00000 0.00001 0.00001 0.90722 D4 2.48534 0.00000 0.00000 0.00062 0.00062 2.48595 D5 -0.26672 0.00001 0.00000 0.00052 0.00052 -0.26620 D6 -2.24080 0.00000 0.00000 0.00030 0.00030 -2.24050 D7 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D8 3.13490 0.00001 0.00000 0.00038 0.00038 3.13529 D9 -3.13507 -0.00001 0.00000 -0.00022 -0.00022 -3.13529 D10 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D11 -3.13304 0.00000 0.00000 -0.00014 -0.00014 -3.13318 D12 0.00779 0.00000 0.00000 -0.00018 -0.00018 0.00761 D13 0.00139 0.00000 0.00000 0.00018 0.00018 0.00158 D14 -3.14096 0.00000 0.00000 0.00015 0.00015 -3.14082 D15 -2.65859 0.00000 0.00000 -0.00043 -0.00043 -2.65902 D16 0.67109 0.00000 0.00000 -0.00039 -0.00039 0.67070 D17 0.07926 0.00000 0.00000 -0.00033 -0.00033 0.07893 D18 -2.87425 0.00000 0.00000 -0.00029 -0.00029 -2.87453 D19 2.10606 0.00000 0.00000 -0.00027 -0.00027 2.10579 D20 -0.84745 0.00000 0.00000 -0.00023 -0.00023 -0.84767 D21 -1.10295 0.00001 0.00000 0.00006 0.00006 -1.10288 D22 -2.94059 0.00000 0.00000 0.00005 0.00005 -2.94053 D23 0.80835 0.00000 0.00000 -0.00014 -0.00014 0.80821 D24 0.97275 0.00001 0.00000 0.00019 0.00019 0.97293 D25 -0.86489 0.00000 0.00000 0.00018 0.00018 -0.86471 D26 2.88404 0.00000 0.00000 -0.00001 -0.00001 2.88403 D27 3.12567 0.00001 0.00000 0.00008 0.00008 3.12575 D28 1.28803 0.00000 0.00000 0.00007 0.00007 1.28810 D29 -1.24622 0.00000 0.00000 -0.00012 -0.00012 -1.24634 D30 0.64997 0.00000 0.00000 -0.00045 -0.00045 0.64952 D31 -2.48521 0.00000 0.00000 -0.00075 -0.00075 -2.48595 D32 -2.88125 0.00000 0.00000 -0.00026 -0.00026 -2.88151 D33 0.26676 -0.00001 0.00000 -0.00055 -0.00055 0.26620 D34 -0.90714 0.00001 0.00000 -0.00008 -0.00008 -0.90722 D35 2.24087 0.00000 0.00000 -0.00037 -0.00037 2.24050 D36 -0.67112 0.00000 0.00000 0.00042 0.00042 -0.67070 D37 2.65855 0.00000 0.00000 0.00047 0.00047 2.65902 D38 2.87431 0.00000 0.00000 0.00023 0.00023 2.87453 D39 -0.07921 0.00000 0.00000 0.00027 0.00027 -0.07893 D40 0.84749 0.00000 0.00000 0.00019 0.00019 0.84767 D41 -2.10603 0.00000 0.00000 0.00023 0.00023 -2.10579 D42 1.10292 -0.00001 0.00000 -0.00004 -0.00004 1.10288 D43 2.94041 0.00000 0.00000 0.00012 0.00012 2.94053 D44 -0.80853 0.00000 0.00000 0.00033 0.00033 -0.80821 D45 -0.97275 -0.00001 0.00000 -0.00018 -0.00018 -0.97293 D46 0.86474 0.00000 0.00000 -0.00003 -0.00003 0.86471 D47 -2.88421 0.00000 0.00000 0.00018 0.00018 -2.88403 D48 -3.12568 -0.00001 0.00000 -0.00008 -0.00008 -3.12575 D49 -1.28819 0.00000 0.00000 0.00008 0.00008 -1.28810 D50 1.24605 0.00000 0.00000 0.00029 0.00029 1.24634 D51 3.14096 0.00000 0.00000 -0.00015 -0.00015 3.14082 D52 -0.00140 0.00000 0.00000 -0.00018 -0.00018 -0.00158 D53 -0.00780 0.00000 0.00000 0.00019 0.00019 -0.00761 D54 3.13303 0.00000 0.00000 0.00015 0.00015 3.13318 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 2.95507 0.00000 0.00000 -0.00004 -0.00004 2.95503 D57 -2.95508 0.00000 0.00000 0.00005 0.00005 -2.95503 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000988 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-2.055805D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4846 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4892 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3384 -DE/DX = 0.0 ! ! R4 R(2,5) 1.3963 -DE/DX = 0.0001 ! ! R5 R(2,10) 1.0907 -DE/DX = 0.0 ! ! R6 R(2,11) 2.2745 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4846 -DE/DX = 0.0 ! ! R8 R(3,7) 1.3963 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.0907 -DE/DX = 0.0 ! ! R10 R(3,11) 2.2744 -DE/DX = 0.0 ! ! R11 R(4,14) 1.3384 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0869 -DE/DX = 0.0 ! ! R13 R(5,7) 1.4108 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0869 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4325 -DE/DX = 0.0 ! ! R16 R(11,13) 1.428 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0802 -DE/DX = 0.0 ! ! R18 R(14,16) 1.081 -DE/DX = 0.0 ! ! R19 R(17,18) 1.081 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.3018 -DE/DX = 0.0 ! ! A2 A(2,1,17) 122.0652 -DE/DX = 0.0 ! ! A3 A(4,1,17) 124.6318 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.9278 -DE/DX = 0.0 ! ! A5 A(1,2,10) 116.766 -DE/DX = 0.0 ! ! A6 A(1,2,11) 87.0139 -DE/DX = 0.0 ! ! A7 A(5,2,10) 120.3362 -DE/DX = 0.0 ! ! A8 A(5,2,11) 90.7554 -DE/DX = 0.0 ! ! A9 A(10,2,11) 111.924 -DE/DX = 0.0 ! ! A10 A(4,3,7) 118.9266 -DE/DX = 0.0 ! ! A11 A(4,3,9) 116.7658 -DE/DX = 0.0 ! ! A12 A(4,3,11) 87.017 -DE/DX = 0.0 ! ! A13 A(7,3,9) 120.3357 -DE/DX = 0.0 ! ! A14 A(7,3,11) 90.7567 -DE/DX = 0.0 ! ! A15 A(9,3,11) 111.9242 -DE/DX = 0.0 ! ! A16 A(1,4,3) 113.301 -DE/DX = 0.0 ! ! A17 A(1,4,14) 124.6324 -DE/DX = 0.0 ! ! A18 A(3,4,14) 122.0654 -DE/DX = 0.0 ! ! A19 A(2,5,6) 121.6115 -DE/DX = 0.0 ! ! A20 A(2,5,7) 116.6568 -DE/DX = 0.0 ! ! A21 A(6,5,7) 120.8318 -DE/DX = 0.0 ! ! A22 A(3,7,5) 116.6562 -DE/DX = 0.0 ! ! A23 A(3,7,8) 121.6117 -DE/DX = 0.0 ! ! A24 A(5,7,8) 120.8323 -DE/DX = 0.0 ! ! A25 A(2,11,3) 71.6855 -DE/DX = 0.0 ! ! A26 A(2,11,12) 110.0458 -DE/DX = 0.0 ! ! A27 A(2,11,13) 114.8204 -DE/DX = 0.0 ! ! A28 A(3,11,12) 110.0523 -DE/DX = 0.0 ! ! A29 A(3,11,13) 114.8131 -DE/DX = 0.0 ! ! A30 A(12,11,13) 123.7987 -DE/DX = 0.0 ! ! A31 A(4,14,15) 123.5335 -DE/DX = 0.0 ! ! A32 A(4,14,16) 123.3997 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.0668 -DE/DX = 0.0 ! ! A34 A(1,17,18) 123.3998 -DE/DX = 0.0 ! ! A35 A(1,17,19) 123.5334 -DE/DX = 0.0 ! ! A36 A(18,17,19) 113.0668 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -37.2334 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 165.0854 -DE/DX = 0.0 ! ! D3 D(4,1,2,11) 51.979 -DE/DX = 0.0 ! ! D4 D(17,1,2,5) 142.3992 -DE/DX = 0.0 ! ! D5 D(17,1,2,10) -15.2819 -DE/DX = 0.0 ! ! D6 D(17,1,2,11) -128.3884 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0044 -DE/DX = 0.0 ! ! D8 D(2,1,4,14) 179.6168 -DE/DX = 0.0 ! ! D9 D(17,1,4,3) -179.6261 -DE/DX = 0.0 ! ! D10 D(17,1,4,14) -0.0049 -DE/DX = 0.0 ! ! D11 D(2,1,17,18) -179.5101 -DE/DX = 0.0 ! ! D12 D(2,1,17,19) 0.4462 -DE/DX = 0.0 ! ! D13 D(4,1,17,18) 0.0799 -DE/DX = 0.0 ! ! D14 D(4,1,17,19) -179.9638 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) -152.3259 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 38.4506 -DE/DX = 0.0 ! ! D17 D(10,2,5,6) 4.5414 -DE/DX = 0.0 ! ! D18 D(10,2,5,7) -164.6822 -DE/DX = 0.0 ! ! D19 D(11,2,5,6) 120.6685 -DE/DX = 0.0 ! ! D20 D(11,2,5,7) -48.555 -DE/DX = 0.0 ! ! D21 D(1,2,11,3) -63.1942 -DE/DX = 0.0 ! ! D22 D(1,2,11,12) -168.4832 -DE/DX = 0.0 ! ! D23 D(1,2,11,13) 46.3148 -DE/DX = 0.0 ! ! D24 D(5,2,11,3) 55.7344 -DE/DX = 0.0 ! ! D25 D(5,2,11,12) -49.5547 -DE/DX = 0.0 ! ! D26 D(5,2,11,13) 165.2434 -DE/DX = 0.0 ! ! D27 D(10,2,11,3) 179.0878 -DE/DX = 0.0 ! ! D28 D(10,2,11,12) 73.7987 -DE/DX = 0.0 ! ! D29 D(10,2,11,13) -71.4032 -DE/DX = 0.0 ! ! D30 D(7,3,4,1) 37.2403 -DE/DX = 0.0 ! ! D31 D(7,3,4,14) -142.3919 -DE/DX = 0.0 ! ! D32 D(9,3,4,1) -165.0837 -DE/DX = 0.0 ! ! D33 D(9,3,4,14) 15.2841 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) -51.9754 -DE/DX = 0.0 ! ! D35 D(11,3,4,14) 128.3924 -DE/DX = 0.0 ! ! D36 D(4,3,7,5) -38.4524 -DE/DX = 0.0 ! ! D37 D(4,3,7,8) 152.3237 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) 164.6856 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) -4.5383 -DE/DX = 0.0 ! ! D40 D(11,3,7,5) 48.5575 -DE/DX = 0.0 ! ! D41 D(11,3,7,8) -120.6664 -DE/DX = 0.0 ! ! D42 D(4,3,11,2) 63.1928 -DE/DX = 0.0 ! ! D43 D(4,3,11,12) 168.4733 -DE/DX = 0.0 ! ! D44 D(4,3,11,13) -46.3256 -DE/DX = 0.0 ! ! D45 D(7,3,11,2) -55.7345 -DE/DX = 0.0 ! ! D46 D(7,3,11,12) 49.546 -DE/DX = 0.0 ! ! D47 D(7,3,11,13) -165.2529 -DE/DX = 0.0 ! ! D48 D(9,3,11,2) -179.0881 -DE/DX = 0.0 ! ! D49 D(9,3,11,12) -73.8076 -DE/DX = 0.0 ! ! D50 D(9,3,11,13) 71.3936 -DE/DX = 0.0 ! ! D51 D(1,4,14,15) 179.9638 -DE/DX = 0.0 ! ! D52 D(1,4,14,16) -0.08 -DE/DX = 0.0 ! ! D53 D(3,4,14,15) -0.4468 -DE/DX = 0.0 ! ! D54 D(3,4,14,16) 179.5095 -DE/DX = 0.0 ! ! D55 D(2,5,7,3) -0.0003 -DE/DX = 0.0 ! ! D56 D(2,5,7,8) 169.3132 -DE/DX = 0.0 ! ! D57 D(6,5,7,3) -169.3133 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 18:56:07 2018.