Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6188. 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 08-Feb-2018 ****************************************** %chk=H:\3rd year\Transition States\Ex 3\Alt DA-endo\opt-ts-alt-da-endo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.09253 -1.63413 1.15948 C -0.71274 -1.56394 0.04801 C -1.55557 -0.36465 -0.19753 C -1.05375 0.90878 0.38618 C 0.14646 0.79173 1.23692 C 0.53576 -0.4159 1.75889 H 0.51046 -2.57662 1.4997 H -0.92068 -2.4459 -0.56047 H 0.5606 1.7233 1.62568 H 1.275 -0.46812 2.56064 S 1.41355 0.36378 -0.78968 O 0.68284 -0.8281 -1.18118 O 2.76339 0.5322 -0.37047 C -1.64423 2.09578 0.17738 H -2.52775 2.22602 -0.42889 H -1.29051 3.0197 0.60883 C -2.70285 -0.4679 -0.88319 H -3.36832 0.36427 -1.06408 H -3.05905 -1.39457 -1.31014 Add virtual bond connecting atoms O12 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4282 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0857 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4863 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.0 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.3405 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4758 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.3421 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.372 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0918 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4518 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.4234 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0794 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5353 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5556 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.3069 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4705 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4142 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 96.1411 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 116.8648 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 89.8445 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 95.0261 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.7539 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 120.5094 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 123.7234 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.6285 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 123.195 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 121.1736 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.3241 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 116.5112 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 120.5479 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.2022 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 118.5238 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.9039 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 130.8315 calculate D2E/DX2 analytically ! ! A23 A(2,12,11) 119.1773 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 123.6565 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 123.4172 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.9227 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.5916 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 123.3807 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0275 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -25.1876 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.9875 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,12) 68.26 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 163.7737 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -3.0512 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,12) -102.7786 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.7623 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -172.3178 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 172.0068 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -1.0733 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 27.0293 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,17) -151.6914 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -165.5653 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,17) 15.714 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,4) -70.0084 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,17) 111.2709 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,11) -52.9349 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,11) 67.711 calculate D2E/DX2 analytically ! ! D19 D(8,2,12,11) -175.3274 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -5.4729 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) 175.1406 calculate D2E/DX2 analytically ! ! D22 D(17,3,4,5) 173.2019 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,14) -6.1846 calculate D2E/DX2 analytically ! ! D24 D(2,3,17,18) 178.0359 calculate D2E/DX2 analytically ! ! D25 D(2,3,17,19) -1.7826 calculate D2E/DX2 analytically ! ! D26 D(4,3,17,18) -0.5787 calculate D2E/DX2 analytically ! ! D27 D(4,3,17,19) 179.6028 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -17.8309 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) 176.5931 calculate D2E/DX2 analytically ! ! D30 D(14,4,5,6) 161.569 calculate D2E/DX2 analytically ! ! D31 D(14,4,5,9) -4.007 calculate D2E/DX2 analytically ! ! D32 D(3,4,14,15) -0.0444 calculate D2E/DX2 analytically ! ! D33 D(3,4,14,16) 179.2139 calculate D2E/DX2 analytically ! ! D34 D(5,4,14,15) -179.3978 calculate D2E/DX2 analytically ! ! D35 D(5,4,14,16) -0.1396 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 21.2251 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -165.8617 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -173.7754 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -0.8622 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,2) 108.1224 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092530 -1.634128 1.159475 2 6 0 -0.712738 -1.563943 0.048007 3 6 0 -1.555574 -0.364647 -0.197528 4 6 0 -1.053751 0.908775 0.386181 5 6 0 0.146460 0.791734 1.236919 6 6 0 0.535756 -0.415898 1.758893 7 1 0 0.510462 -2.576622 1.499695 8 1 0 -0.920682 -2.445903 -0.560474 9 1 0 0.560599 1.723299 1.625675 10 1 0 1.275004 -0.468120 2.560638 11 16 0 1.413550 0.363779 -0.789676 12 8 0 0.682835 -0.828098 -1.181183 13 8 0 2.763393 0.532196 -0.370471 14 6 0 -1.644226 2.095781 0.177380 15 1 0 -2.527748 2.226018 -0.428891 16 1 0 -1.290511 3.019703 0.608829 17 6 0 -2.702853 -0.467895 -0.883193 18 1 0 -3.368319 0.364272 -1.064085 19 1 0 -3.059047 -1.394568 -1.310142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374316 0.000000 3 C 2.483805 1.486261 0.000000 4 C 2.894529 2.518926 1.488001 0.000000 5 C 2.427697 2.775058 2.508341 1.475791 0.000000 6 C 1.428228 2.409123 2.864240 2.483069 1.372000 7 H 1.085685 2.151542 3.470145 3.979280 3.398142 8 H 2.154948 1.091487 2.206002 3.488227 3.853791 9 H 3.421805 3.862173 3.487374 2.192241 1.091080 10 H 2.172804 3.386039 3.953525 3.470908 2.147807 11 S 3.088028 2.989804 3.113991 2.786976 2.428117 12 O 2.544961 2.000000 2.488542 2.913604 2.959522 13 O 3.763935 4.080736 4.414489 3.909594 3.082110 14 C 4.230018 3.778622 2.490406 1.342104 2.455548 15 H 4.928437 4.229125 2.776724 2.138256 3.461717 16 H 4.886119 4.653832 3.489168 2.135801 2.724560 17 C 3.653322 2.455405 1.340539 2.495209 3.768305 18 H 4.573325 3.465093 2.137355 2.785136 4.222679 19 H 4.011089 2.716325 2.135200 3.493439 4.641413 6 7 8 9 10 6 C 0.000000 7 H 2.176362 0.000000 8 H 3.409046 2.511883 0.000000 9 H 2.143485 4.302058 4.935148 0.000000 10 H 1.091792 2.481110 4.298139 2.487337 0.000000 11 S 2.805998 3.834416 3.659984 2.899955 3.454831 12 O 2.972472 3.205332 2.360898 3.795131 3.805453 13 O 3.224196 4.270593 4.741053 3.202441 3.436180 14 C 3.682667 5.312490 4.657772 2.664124 4.558005 15 H 4.599041 6.001293 4.942350 3.743241 5.536839 16 H 4.057247 5.946091 5.601508 2.478154 4.749351 17 C 4.179941 4.522198 2.681939 4.663247 5.261494 18 H 4.880540 5.501524 3.760536 4.951582 5.949113 19 H 4.826943 4.694021 2.497982 5.607312 5.884322 11 12 13 14 15 11 S 0.000000 12 O 1.451824 0.000000 13 O 1.423437 2.614646 0.000000 14 C 3.644862 3.976176 4.708720 0.000000 15 H 4.374006 4.494598 5.555953 1.079415 0.000000 16 H 4.040012 4.680151 4.856012 1.079303 1.799320 17 C 4.200619 3.417810 5.580583 2.969502 2.737557 18 H 4.789736 4.224607 6.173102 2.740776 2.139189 19 H 4.833921 3.786714 6.204531 4.049318 3.763977 16 17 18 19 16 H 0.000000 17 C 4.047738 0.000000 18 H 3.763940 1.080772 0.000000 19 H 5.127958 1.080686 1.802696 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092530 -1.634128 1.159475 2 6 0 -0.712738 -1.563943 0.048007 3 6 0 -1.555574 -0.364647 -0.197528 4 6 0 -1.053751 0.908775 0.386181 5 6 0 0.146460 0.791734 1.236919 6 6 0 0.535756 -0.415898 1.758893 7 1 0 0.510462 -2.576622 1.499695 8 1 0 -0.920682 -2.445903 -0.560474 9 1 0 0.560599 1.723299 1.625675 10 1 0 1.275004 -0.468120 2.560638 11 16 0 1.413550 0.363779 -0.789676 12 8 0 0.682835 -0.828098 -1.181183 13 8 0 2.763393 0.532196 -0.370471 14 6 0 -1.644226 2.095781 0.177380 15 1 0 -2.527748 2.226018 -0.428891 16 1 0 -1.290511 3.019703 0.608829 17 6 0 -2.702853 -0.467895 -0.883193 18 1 0 -3.368319 0.364272 -1.064085 19 1 0 -3.059047 -1.394568 -1.310142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5208529 0.9343547 0.8595884 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.174856120051 -3.088054413793 2.191090186453 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 -1.346879858793 -2.955423930862 0.090720060987 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 -2.939608992868 -0.689082881769 -0.373273845051 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.991300869826 1.717335915987 0.729776306250 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 0.276769213960 1.496160398745 2.337438137089 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.012431957164 -0.785933376812 3.323826045575 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.964633078673 -4.869109983860 2.834012811384 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.739837129236 -4.622086777001 -1.059142386077 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.059378567717 3.256563095804 3.072080509605 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 2.409408217926 -0.884618704767 4.838904523986 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 2.671222270823 0.687442566113 -1.492271395187 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 1.290370959270 -1.564878498704 -2.232112404294 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 5.222055874571 1.005704481223 -0.700088751650 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 -3.107136828108 3.960452213892 0.335199599977 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 -4.776751431707 4.206564535831 -0.810486552334 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 -2.438712286720 5.706411738191 1.150520050284 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 -5.107652107841 -0.884193248183 -1.668992913956 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 -6.365200542479 0.688374523511 -2.010829253586 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 -5.780761280498 -2.635351408906 -2.475809596665 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 346.8416401180 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=1902639. 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) = 0.546174287450E-02 A.U. after 20 cycles NFock= 19 Conv=0.65D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.66D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.86D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.34D-05 Max=8.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.49D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.67D-06 Max=8.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.86D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.83D-07 Max=4.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.00D-07 Max=9.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.20D-08 Max=2.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.92D-09 Max=4.18D-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 -- -1.17568 -1.11024 -1.07954 -1.01687 -0.99371 Alpha occ. eigenvalues -- -0.90284 -0.84626 -0.77270 -0.74583 -0.71975 Alpha occ. eigenvalues -- -0.63401 -0.60971 -0.60082 -0.58252 -0.54728 Alpha occ. eigenvalues -- -0.54330 -0.52768 -0.52394 -0.51299 -0.49251 Alpha occ. eigenvalues -- -0.47654 -0.45516 -0.44339 -0.43627 -0.42868 Alpha occ. eigenvalues -- -0.40372 -0.37709 -0.34968 -0.31569 Alpha virt. eigenvalues -- -0.03103 -0.01585 0.01452 0.02749 0.04638 Alpha virt. eigenvalues -- 0.08295 0.10046 0.13437 0.13618 0.15007 Alpha virt. eigenvalues -- 0.16436 0.17594 0.18865 0.19537 0.20471 Alpha virt. eigenvalues -- 0.21023 0.21184 0.21361 0.21785 0.22159 Alpha virt. eigenvalues -- 0.22300 0.22790 0.23466 0.27904 0.28896 Alpha virt. eigenvalues -- 0.29383 0.30038 0.33099 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17568 -1.11024 -1.07954 -1.01687 -0.99371 1 1 C 1S 0.07761 -0.24869 -0.19122 0.34960 0.17002 2 1PX 0.00228 0.03337 0.02834 0.02217 -0.07774 3 1PY 0.03776 -0.08561 -0.06391 0.08409 -0.04647 4 1PZ -0.01832 0.05242 0.01836 0.00783 -0.10200 5 2 C 1S 0.06707 -0.28130 -0.19437 0.11398 0.37579 6 1PX 0.02333 -0.01983 0.01953 0.12388 -0.04683 7 1PY 0.03109 -0.08415 -0.04493 -0.04440 0.01367 8 1PZ 0.01323 -0.04061 -0.05360 0.11735 -0.00388 9 3 C 1S 0.05808 -0.29906 -0.24625 -0.31486 0.29578 10 1PX 0.02965 -0.05690 -0.01010 0.13391 -0.06906 11 1PY 0.00387 -0.00395 -0.01156 -0.09617 -0.18690 12 1PZ 0.01167 -0.03178 -0.02992 0.06992 -0.07677 13 4 C 1S 0.07373 -0.28662 -0.25294 -0.29708 -0.32518 14 1PX 0.02886 -0.02325 -0.00263 0.13759 -0.06135 15 1PY -0.02106 0.06101 0.03038 -0.07070 -0.17747 16 1PZ 0.00235 -0.00002 -0.01123 0.09246 -0.07361 17 5 C 1S 0.10896 -0.24735 -0.22654 0.14570 -0.35292 18 1PX 0.01304 0.04986 0.03546 0.09550 0.04811 19 1PY -0.03616 0.07954 0.05455 -0.14104 -0.03149 20 1PZ -0.02980 0.03067 0.01045 0.08289 0.01643 21 6 C 1S 0.10043 -0.24390 -0.21604 0.38507 -0.14033 22 1PX -0.00749 0.05976 0.04584 -0.02433 0.00386 23 1PY 0.01285 -0.00626 -0.01665 -0.03544 -0.13513 24 1PZ -0.04463 0.07814 0.05233 -0.05434 0.00225 25 7 H 1S 0.02029 -0.06914 -0.05564 0.12985 0.06766 26 8 H 1S 0.01567 -0.08780 -0.06045 0.02363 0.17274 27 9 H 1S 0.03533 -0.06971 -0.07756 0.03746 -0.16423 28 10 H 1S 0.02969 -0.06746 -0.06734 0.14771 -0.05862 29 11 S 1S 0.61902 0.06400 0.08633 -0.03417 -0.01806 30 1PX 0.13059 0.29834 -0.23645 -0.00318 0.04325 31 1PY -0.16837 0.12981 -0.22447 0.00828 -0.01508 32 1PZ 0.04265 0.05186 -0.14621 0.03916 -0.02010 33 1D 0 -0.04816 -0.00855 -0.01074 0.00632 -0.00550 34 1D+1 0.04649 0.02246 -0.00020 -0.00624 0.00499 35 1D-1 0.02670 -0.00504 0.02292 -0.00577 -0.00369 36 1D+2 0.03551 0.04846 -0.05188 -0.00165 0.00629 37 1D-2 0.05962 -0.01078 0.03638 -0.00576 0.00289 38 12 O 1S 0.40203 -0.31986 0.54828 -0.05349 0.02698 39 1PX 0.13189 0.01249 0.10465 -0.01524 -0.03598 40 1PY 0.17496 -0.06982 0.15544 -0.03033 -0.03016 41 1PZ 0.08425 -0.06137 0.02153 0.02353 0.02127 42 13 O 1S 0.46534 0.44043 -0.35192 -0.02440 0.06368 43 1PX -0.24817 -0.14215 0.09174 0.00795 -0.00643 44 1PY -0.05983 -0.00846 -0.01384 0.00139 -0.00607 45 1PZ -0.07460 -0.05284 0.01507 0.01311 -0.01138 46 14 C 1S 0.02030 -0.12386 -0.13383 -0.32225 -0.32905 47 1PX 0.01068 -0.03195 -0.02785 -0.01973 -0.08081 48 1PY -0.01422 0.06966 0.06479 0.10569 0.07140 49 1PZ 0.00239 -0.00870 -0.01173 0.00626 -0.04369 50 15 H 1S 0.00528 -0.04358 -0.04873 -0.14376 -0.10093 51 16 H 1S 0.00725 -0.03948 -0.04543 -0.10831 -0.14583 52 17 C 1S 0.01255 -0.13222 -0.13457 -0.34378 0.30758 53 1PX 0.01133 -0.06903 -0.05698 -0.08617 0.08978 54 1PY 0.00146 -0.00717 -0.00894 -0.04193 -0.04640 55 1PZ 0.00574 -0.04087 -0.03961 -0.05599 0.04295 56 18 H 1S 0.00380 -0.04537 -0.04974 -0.15075 0.09053 57 19 H 1S 0.00350 -0.04380 -0.04494 -0.11790 0.14045 6 7 8 9 10 O O O O O Eigenvalues -- -0.90284 -0.84626 -0.77270 -0.74583 -0.71975 1 1 C 1S -0.26940 0.30865 -0.10559 0.10556 -0.23743 2 1PX 0.09803 0.13788 -0.09572 -0.03425 -0.01303 3 1PY 0.11437 0.01342 -0.09700 -0.08374 0.14957 4 1PZ 0.15139 0.15907 -0.15668 -0.04642 0.01528 5 2 C 1S -0.32645 -0.18960 0.26153 0.01750 0.13142 6 1PX -0.10692 0.09851 -0.01551 0.02456 -0.18671 7 1PY 0.08022 -0.09090 -0.17748 -0.07908 0.12050 8 1PZ -0.09635 0.09331 -0.10090 0.10622 -0.14747 9 3 C 1S 0.12333 -0.15780 -0.22647 -0.09717 0.19066 10 1PX -0.18309 -0.21403 -0.06946 -0.04877 0.08952 11 1PY 0.01476 0.05335 -0.27479 -0.01223 -0.16677 12 1PZ -0.10510 -0.10394 -0.11502 -0.01691 -0.00438 13 4 C 1S -0.13762 -0.14442 -0.22105 -0.01290 -0.20300 14 1PX 0.07951 -0.17787 0.12388 0.08691 -0.14456 15 1PY -0.14978 0.19262 0.24736 0.04520 -0.01100 16 1PZ 0.04016 -0.07364 0.13277 0.02700 -0.11807 17 5 C 1S 0.27589 -0.23629 0.27710 0.04453 -0.13422 18 1PX 0.11132 0.08983 0.11037 0.00254 0.18595 19 1PY -0.10381 -0.06891 0.14439 0.08067 -0.15091 20 1PZ 0.10584 0.09302 0.10807 -0.10017 0.13217 21 6 C 1S 0.28751 0.28031 -0.06400 -0.14073 0.20435 22 1PX 0.03409 0.06297 0.02114 -0.02009 0.10470 23 1PY 0.18855 -0.22116 0.22923 -0.02341 0.09083 24 1PZ 0.03012 0.06077 0.01104 -0.07246 0.09083 25 7 H 1S -0.12891 0.19078 -0.04894 0.07394 -0.18714 26 8 H 1S -0.14060 -0.08064 0.24161 0.00480 0.07032 27 9 H 1S 0.11775 -0.09929 0.24661 0.04177 -0.06757 28 10 H 1S 0.14728 0.18198 -0.02216 -0.10374 0.17407 29 11 S 1S 0.02760 -0.02287 -0.06782 0.48624 0.17147 30 1PX -0.02611 0.03213 0.00679 -0.06317 -0.00542 31 1PY 0.00290 -0.04127 0.01074 0.04630 0.01029 32 1PZ 0.01713 -0.04052 0.03643 0.00572 -0.00201 33 1D 0 0.00637 -0.00150 0.00243 0.00791 0.00247 34 1D+1 -0.00209 0.00501 -0.00183 -0.00824 0.00121 35 1D-1 0.00394 0.00393 -0.00170 -0.00050 -0.00412 36 1D+2 -0.00537 -0.00840 0.00025 -0.01026 0.00241 37 1D-2 -0.00069 0.00285 -0.00270 -0.00539 0.00075 38 12 O 1S -0.02852 0.03459 0.11432 -0.47436 -0.16091 39 1PX 0.03264 0.06703 -0.05740 0.15137 0.00508 40 1PY 0.04034 0.00424 -0.08861 0.23938 0.08592 41 1PZ -0.02890 -0.03076 0.00971 0.07224 0.03270 42 13 O 1S -0.05875 -0.00208 0.05415 -0.47287 -0.17400 43 1PX -0.00380 0.00948 0.02117 -0.23895 -0.10344 44 1PY 0.00167 -0.01113 0.00841 -0.01821 -0.01357 45 1PZ 0.00955 -0.00928 0.02171 -0.06422 -0.02929 46 14 C 1S -0.32254 0.31959 0.18289 -0.03286 0.24127 47 1PX -0.02454 -0.07414 0.01489 0.03430 -0.13458 48 1PY 0.02465 0.05346 0.17852 0.01234 0.16905 49 1PZ -0.00962 -0.03740 0.04294 0.01155 -0.07192 50 15 H 1S -0.12719 0.20413 0.08443 -0.03074 0.20744 51 16 H 1S -0.14330 0.15178 0.18857 -0.00059 0.16085 52 17 C 1S 0.36599 0.26826 0.16961 0.10943 -0.22731 53 1PX 0.02261 -0.08356 -0.10367 -0.07698 0.19470 54 1PY -0.00043 0.04135 -0.12208 -0.01526 -0.04234 55 1PZ 0.01319 -0.03670 -0.09239 -0.04243 0.09444 56 18 H 1S 0.15404 0.18176 0.07811 0.07568 -0.19865 57 19 H 1S 0.16105 0.12764 0.18246 0.08463 -0.15001 11 12 13 14 15 O O O O O Eigenvalues -- -0.63401 -0.60971 -0.60082 -0.58252 -0.54728 1 1 C 1S -0.04849 -0.05208 0.18204 0.03953 -0.02433 2 1PX -0.13221 -0.07795 -0.05046 0.25605 -0.02359 3 1PY 0.30168 -0.16817 -0.17299 -0.03125 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26 8 H 1S 0.85337 27 9 H 1S 0.83216 28 10 H 1S 0.85336 29 11 S 1S 1.88498 30 1PX 0.79236 31 1PY 0.86449 32 1PZ 0.79955 33 1D 0 0.06131 34 1D+1 0.09442 35 1D-1 0.04356 36 1D+2 0.10783 37 1D-2 0.17487 38 12 O 1S 1.88467 39 1PX 1.55910 40 1PY 1.58056 41 1PZ 1.58711 42 13 O 1S 1.87411 43 1PX 1.46377 44 1PY 1.65690 45 1PZ 1.61676 46 14 C 1S 1.12140 47 1PX 1.10957 48 1PY 1.06318 49 1PZ 1.10211 50 15 H 1S 0.83846 51 16 H 1S 0.83953 52 17 C 1S 1.12354 53 1PX 1.03974 54 1PY 1.14788 55 1PZ 1.02422 56 18 H 1S 0.84070 57 19 H 1S 0.84168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.326169 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.924216 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993777 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.910126 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.314330 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.022557 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 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C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.831600 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853371 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832165 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853359 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.823357 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.611428 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 6.611536 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.396261 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838460 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839530 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.335373 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840704 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 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 0.841680 Mulliken charges: 1 1 C -0.326169 2 C 0.075784 3 C 0.006223 4 C 0.089874 5 C -0.314330 6 C -0.022557 7 H 0.168400 8 H 0.146629 9 H 0.167835 10 H 0.146641 11 S 1.176643 12 O -0.611428 13 O -0.611536 14 C -0.396261 15 H 0.161540 16 H 0.160470 17 C -0.335373 18 H 0.159296 19 H 0.158320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.157768 2 C 0.222413 3 C 0.006223 4 C 0.089874 5 C -0.146495 6 C 0.124084 11 S 1.176643 12 O -0.611428 13 O -0.611536 14 C -0.074250 17 C -0.017758 APT charges: 1 1 C -0.326169 2 C 0.075784 3 C 0.006223 4 C 0.089874 5 C -0.314330 6 C -0.022557 7 H 0.168400 8 H 0.146629 9 H 0.167835 10 H 0.146641 11 S 1.176643 12 O -0.611428 13 O -0.611536 14 C -0.396261 15 H 0.161540 16 H 0.160470 17 C -0.335373 18 H 0.159296 19 H 0.158320 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.157768 2 C 0.222413 3 C 0.006223 4 C 0.089874 5 C -0.146495 6 C 0.124084 11 S 1.176643 12 O -0.611428 13 O -0.611536 14 C -0.074250 17 C -0.017758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0718 Y= 0.4092 Z= -0.0531 Tot= 2.1125 N-N= 3.468416401180D+02 E-N=-6.219247428727D+02 KE=-3.449880295763D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.175679 -0.918896 2 O -1.110245 -1.016406 3 O -1.079540 -0.949969 4 O -1.016869 -1.024113 5 O -0.993714 -1.004973 6 O -0.902838 -0.911494 7 O -0.846255 -0.861054 8 O -0.772697 -0.774427 9 O -0.745834 -0.631592 10 O -0.719754 -0.717179 11 O -0.634007 -0.628088 12 O -0.609706 -0.580455 13 O -0.600821 -0.607216 14 O -0.582522 -0.485988 15 O -0.547276 -0.392211 16 O -0.543301 -0.447627 17 O -0.527680 -0.521325 18 O -0.523939 -0.450992 19 O -0.512991 -0.526752 20 O -0.492511 -0.479894 21 O -0.476538 -0.395151 22 O -0.455164 -0.438872 23 O -0.443388 -0.362876 24 O -0.436274 -0.375782 25 O -0.428679 -0.367355 26 O -0.403723 -0.397794 27 O -0.377088 -0.365603 28 O -0.349684 -0.267961 29 O -0.315689 -0.347358 30 V -0.031031 -0.304532 31 V -0.015852 -0.147345 32 V 0.014517 -0.141161 33 V 0.027492 -0.276792 34 V 0.046380 -0.216692 35 V 0.082950 -0.213882 36 V 0.100462 -0.063902 37 V 0.134369 -0.220728 38 V 0.136184 -0.222928 39 V 0.150066 -0.240045 40 V 0.164360 -0.189498 41 V 0.175938 -0.210718 42 V 0.188652 -0.233668 43 V 0.195370 -0.213128 44 V 0.204714 -0.189973 45 V 0.210227 -0.235693 46 V 0.211845 -0.246371 47 V 0.213613 -0.230606 48 V 0.217845 -0.233154 49 V 0.221594 -0.236643 50 V 0.222996 -0.238493 51 V 0.227905 -0.245015 52 V 0.234663 -0.246646 53 V 0.279038 -0.065993 54 V 0.288956 -0.126309 55 V 0.293829 -0.102717 56 V 0.300381 -0.108409 57 V 0.330991 -0.044119 Total kinetic energy from orbitals=-3.449880295763D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.044 13.022 97.600 27.504 3.613 63.364 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 0.000004671 0.000013582 -0.000003830 2 6 -0.007050190 -0.003755296 0.006221967 3 6 0.000016685 0.000015246 -0.000001562 4 6 -0.000003714 -0.000006008 -0.000007750 5 6 -0.001324070 0.000460031 0.002166052 6 6 -0.000008071 -0.000002600 -0.000012059 7 1 -0.000001962 -0.000003017 0.000002780 8 1 -0.000000277 0.000006199 0.000002941 9 1 -0.000001240 -0.000002325 -0.000009261 10 1 0.000001117 -0.000001582 0.000004452 11 16 0.001299595 -0.000486087 -0.002157793 12 8 0.007066714 0.003761249 -0.006199192 13 8 0.000015459 -0.000000628 0.000003646 14 6 0.000001035 0.000002538 0.000003565 15 1 -0.000002284 0.000000683 0.000001958 16 1 -0.000001308 0.000000512 -0.000000014 17 6 -0.000005889 -0.000000484 -0.000021177 18 1 -0.000002597 -0.000000159 0.000001264 19 1 -0.000003676 -0.000001856 0.000004014 ------------------------------------------------------------------- Cartesian Forces: Max 0.007066714 RMS 0.001956885 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012187381 RMS 0.001662588 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02576 0.00191 0.00801 0.01058 0.01152 Eigenvalues --- 0.01705 0.01835 0.01940 0.01974 0.02080 Eigenvalues --- 0.02376 0.02855 0.03916 0.04395 0.04471 Eigenvalues --- 0.04588 0.06583 0.07782 0.08417 0.08528 Eigenvalues --- 0.08610 0.10183 0.10514 0.10692 0.10804 Eigenvalues --- 0.10977 0.13769 0.13919 0.14853 0.15510 Eigenvalues --- 0.17835 0.18660 0.26002 0.26266 0.26852 Eigenvalues --- 0.26934 0.27199 0.27905 0.27946 0.28094 Eigenvalues --- 0.28861 0.36933 0.37872 0.38993 0.45728 Eigenvalues --- 0.49587 0.57025 0.59490 0.70756 0.75565 Eigenvalues --- 0.76997 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D11 1 0.76235 -0.21724 0.21397 0.19740 -0.18494 D37 D30 D4 D12 R14 1 -0.17662 0.17409 0.15623 -0.14717 -0.14706 RFO step: Lambda0=3.590127408D-03 Lambda=-1.05679450D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05617376 RMS(Int)= 0.00175298 Iteration 2 RMS(Cart)= 0.00243215 RMS(Int)= 0.00074029 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00074029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59708 0.00037 0.00000 0.03106 0.03104 2.62812 R2 2.69896 0.00042 0.00000 -0.03520 -0.03513 2.66383 R3 2.05165 0.00000 0.00000 -0.00103 -0.00103 2.05061 R4 2.80863 0.00030 0.00000 0.00707 0.00693 2.81555 R5 2.06261 -0.00001 0.00000 0.00021 0.00021 2.06282 R6 3.77945 0.01219 0.00000 -0.17498 -0.17498 3.60447 R7 2.81191 0.00040 0.00000 -0.00003 -0.00010 2.81182 R8 2.53325 0.00002 0.00000 -0.00184 -0.00184 2.53142 R9 2.78884 0.00017 0.00000 0.00333 0.00340 2.79225 R10 2.53621 0.00000 0.00000 -0.00152 -0.00152 2.53468 R11 2.59270 0.00006 0.00000 0.03200 0.03208 2.62479 R12 2.06184 -0.00001 0.00000 0.00061 0.00061 2.06246 R13 2.06319 0.00000 0.00000 0.00080 0.00080 2.06399 R14 2.74355 -0.00032 0.00000 0.04155 0.04155 2.78510 R15 2.68991 0.00002 0.00000 0.01298 0.01298 2.70288 R16 2.03980 0.00000 0.00000 -0.00039 -0.00039 2.03941 R17 2.03959 0.00000 0.00000 -0.00015 -0.00015 2.03944 R18 2.04236 0.00000 0.00000 0.00093 0.00093 2.04329 R19 2.04220 0.00000 0.00000 0.00027 0.00027 2.04247 A1 2.06883 0.00055 0.00000 -0.01144 -0.01318 2.05565 A2 2.12154 -0.00036 0.00000 -0.00836 -0.00754 2.11401 A3 2.08230 -0.00009 0.00000 0.01773 0.01852 2.10082 A4 2.10261 -0.00097 0.00000 -0.02087 -0.02338 2.07923 A5 2.11908 0.00042 0.00000 -0.00319 -0.00360 2.11548 A6 1.67798 0.00174 0.00000 0.03526 0.03569 1.71367 A7 2.03967 0.00036 0.00000 0.00734 0.00692 2.04660 A8 1.56808 0.00157 0.00000 0.02766 0.02822 1.59630 A9 1.65852 -0.00249 0.00000 0.01152 0.01129 1.66981 A10 2.02029 0.00051 0.00000 -0.01017 -0.01186 2.00843 A11 2.10329 -0.00024 0.00000 0.00290 0.00374 2.10703 A12 2.15938 -0.00028 0.00000 0.00736 0.00820 2.16758 A13 2.01810 0.00014 0.00000 -0.00963 -0.01117 2.00693 A14 2.15016 -0.00007 0.00000 0.00288 0.00364 2.15380 A15 2.11488 -0.00008 0.00000 0.00680 0.00756 2.12244 A16 2.11751 -0.00035 0.00000 -0.01973 -0.02348 2.09402 A17 2.03350 0.00019 0.00000 0.00130 -0.00080 2.03271 A18 2.10396 0.00022 0.00000 -0.01030 -0.01205 2.09191 A19 2.09792 0.00018 0.00000 -0.00753 -0.00920 2.08872 A20 2.06863 -0.00009 0.00000 0.01546 0.01616 2.08479 A21 2.11017 -0.00004 0.00000 -0.01029 -0.00955 2.10062 A22 2.28344 -0.00001 0.00000 -0.04437 -0.04437 2.23907 A23 2.08004 0.00697 0.00000 0.01003 0.01003 2.09006 A24 2.15821 0.00000 0.00000 0.00028 0.00028 2.15849 A25 2.15404 0.00000 0.00000 -0.00019 -0.00019 2.15384 A26 1.97087 0.00000 0.00000 -0.00010 -0.00010 1.97077 A27 2.15708 0.00000 0.00000 -0.00177 -0.00177 2.15531 A28 2.15340 0.00000 0.00000 0.00157 0.00157 2.15496 A29 1.97270 0.00000 0.00000 0.00021 0.00021 1.97291 D1 -0.43961 -0.00005 0.00000 -0.10808 -0.10762 -0.54723 D2 2.93193 0.00091 0.00000 -0.02219 -0.02233 2.90961 D3 1.19136 0.00268 0.00000 -0.05773 -0.05791 1.13345 D4 2.85839 -0.00075 0.00000 -0.09433 -0.09395 2.76444 D5 -0.05325 0.00021 0.00000 -0.00844 -0.00866 -0.06191 D6 -1.79383 0.00198 0.00000 -0.04398 -0.04424 -1.83806 D7 0.01330 0.00036 0.00000 -0.00387 -0.00394 0.00936 D8 -3.00751 -0.00017 0.00000 0.01875 0.01896 -2.98856 D9 3.00209 0.00102 0.00000 -0.01962 -0.01987 2.98222 D10 -0.01873 0.00049 0.00000 0.00300 0.00303 -0.01570 D11 0.47175 0.00010 0.00000 0.09841 0.09793 0.56968 D12 -2.64751 0.00057 0.00000 0.09367 0.09342 -2.55410 D13 -2.88966 -0.00081 0.00000 0.01516 0.01482 -2.87484 D14 0.27426 -0.00034 0.00000 0.01042 0.01031 0.28457 D15 -1.22188 -0.00279 0.00000 0.04250 0.04255 -1.17933 D16 1.94204 -0.00232 0.00000 0.03776 0.03803 1.98008 D17 -0.92389 0.00050 0.00000 0.03979 0.04025 -0.88364 D18 1.18178 -0.00018 0.00000 0.02431 0.02396 1.20574 D19 -3.06004 0.00023 0.00000 0.03486 0.03476 -3.02528 D20 -0.09552 -0.00048 0.00000 0.01671 0.01693 -0.07859 D21 3.05678 -0.00003 0.00000 0.01054 0.01091 3.06769 D22 3.02294 -0.00097 0.00000 0.02155 0.02154 3.04449 D23 -0.10794 -0.00051 0.00000 0.01538 0.01552 -0.09242 D24 3.10731 -0.00025 0.00000 0.00261 0.00249 3.10981 D25 -0.03111 -0.00024 0.00000 0.00347 0.00336 -0.02775 D26 -0.01010 0.00025 0.00000 -0.00229 -0.00218 -0.01228 D27 3.13466 0.00025 0.00000 -0.00142 -0.00131 3.13335 D28 -0.31121 0.00057 0.00000 -0.12607 -0.12547 -0.43668 D29 3.08213 0.00028 0.00000 0.00103 0.00134 3.08347 D30 2.81991 0.00012 0.00000 -0.12005 -0.11959 2.70032 D31 -0.06994 -0.00017 0.00000 0.00705 0.00722 -0.06271 D32 -0.00077 -0.00024 0.00000 0.00188 0.00183 0.00105 D33 3.12787 -0.00024 0.00000 0.00069 0.00064 3.12851 D34 -3.13108 0.00024 0.00000 -0.00453 -0.00447 -3.13555 D35 -0.00244 0.00024 0.00000 -0.00571 -0.00566 -0.00809 D36 0.37045 -0.00052 0.00000 0.12502 0.12454 0.49499 D37 -2.89483 0.00002 0.00000 0.10366 0.10323 -2.79160 D38 -3.03295 -0.00023 0.00000 -0.00558 -0.00505 -3.03800 D39 -0.01505 0.00031 0.00000 -0.02694 -0.02636 -0.04141 D40 1.88709 0.00000 0.00000 -0.03940 -0.03940 1.84769 Item Value Threshold Converged? Maximum Force 0.012187 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.189781 0.001800 NO RMS Displacement 0.056564 0.001200 NO Predicted change in Energy= 1.468811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084930 -1.620741 1.158313 2 6 0 -0.671482 -1.541231 -0.006025 3 6 0 -1.552256 -0.358613 -0.219415 4 6 0 -1.046092 0.916682 0.356272 5 6 0 0.200244 0.796162 1.140748 6 6 0 0.531910 -0.414648 1.735050 7 1 0 0.455645 -2.573396 1.522380 8 1 0 -0.864956 -2.425375 -0.616303 9 1 0 0.623605 1.725009 1.526979 10 1 0 1.244233 -0.446645 2.562403 11 16 0 1.424024 0.380176 -0.725322 12 8 0 0.668193 -0.811345 -1.150898 13 8 0 2.777869 0.454992 -0.270043 14 6 0 -1.662200 2.096775 0.192358 15 1 0 -2.575601 2.222086 -0.368614 16 1 0 -1.301447 3.019823 0.619633 17 6 0 -2.717444 -0.481352 -0.868808 18 1 0 -3.403543 0.339870 -1.023705 19 1 0 -3.070491 -1.412495 -1.288953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390743 0.000000 3 C 2.484247 1.489927 0.000000 4 C 2.891539 2.512553 1.487949 0.000000 5 C 2.419717 2.745615 2.500960 1.477593 0.000000 6 C 1.409637 2.397642 2.857765 2.482651 1.388978 7 H 1.085138 2.161436 3.459882 3.974376 3.400705 8 H 2.167714 1.091596 2.213912 3.485406 3.821018 9 H 3.408831 3.833494 3.482203 2.193590 1.091405 10 H 2.166553 3.385987 3.945454 3.459951 2.157680 11 S 3.056947 2.932633 3.108052 2.749392 2.269999 12 O 2.515507 1.907406 2.450106 2.862937 2.838079 13 O 3.687924 3.994074 4.406188 3.902321 2.958188 14 C 4.219652 3.775707 2.492102 1.341297 2.461653 15 H 4.917037 4.233165 2.780198 2.137507 3.466518 16 H 4.873095 4.646667 3.490091 2.134893 2.733368 17 C 3.641529 2.460426 1.339568 2.499747 3.766067 18 H 4.557921 3.469635 2.135890 2.791885 4.228515 19 H 3.998646 2.723549 2.135327 3.497144 4.634579 6 7 8 9 10 6 C 0.000000 7 H 2.170538 0.000000 8 H 3.394572 2.517909 0.000000 9 H 2.151705 4.301687 4.902567 0.000000 10 H 1.092218 2.495313 4.297467 2.484625 0.000000 11 S 2.735150 3.835819 3.622489 2.742646 3.394863 12 O 2.916271 3.208803 2.289417 3.688645 3.775371 13 O 3.133848 4.216235 4.656885 3.079462 3.344808 14 C 3.674407 5.297615 4.662550 2.672888 4.531385 15 H 4.586326 5.980046 4.958483 3.751703 5.504917 16 H 4.049808 5.931814 5.600736 2.491113 4.719241 17 C 4.164472 4.490315 2.697165 4.665880 5.241116 18 H 4.864958 5.464705 3.775842 4.964123 5.922887 19 H 4.808075 4.656708 2.518486 5.605332 5.863672 11 12 13 14 15 11 S 0.000000 12 O 1.473810 0.000000 13 O 1.430305 2.613474 0.000000 14 C 3.648784 3.961342 4.756415 0.000000 15 H 4.417790 4.509531 5.638437 1.079209 0.000000 16 H 4.025522 4.657479 4.900071 1.079225 1.799024 17 C 4.232561 3.413357 5.606579 2.980998 2.752979 18 H 4.836947 4.233262 6.228251 2.756410 2.158094 19 H 4.871551 3.789222 6.223263 4.061100 3.781814 16 17 18 19 16 H 0.000000 17 C 4.059401 0.000000 18 H 3.781735 1.081263 0.000000 19 H 5.139812 1.080828 1.803347 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126004 -1.587835 1.189872 2 6 0 -0.662180 -1.547438 0.044751 3 6 0 -1.559653 -0.379034 -0.177184 4 6 0 -1.050418 0.916205 0.349150 5 6 0 0.217664 0.828567 1.102521 6 6 0 0.576770 -0.362260 1.720771 7 1 0 0.515479 -2.526680 1.569878 8 1 0 -0.863527 -2.449898 -0.535428 9 1 0 0.642350 1.771502 1.451346 10 1 0 1.311363 -0.364932 2.529044 11 16 0 1.394733 0.371617 -0.783906 12 8 0 0.639168 -0.837909 -1.155773 13 8 0 2.759556 0.471017 -0.367793 14 6 0 -1.681980 2.085797 0.169537 15 1 0 -2.611297 2.187383 -0.369669 16 1 0 -1.318716 3.023527 0.561235 17 6 0 -2.740660 -0.530076 -0.791067 18 1 0 -3.438506 0.280432 -0.949870 19 1 0 -3.095951 -1.475630 -1.175626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5752050 0.9462243 0.8594430 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 348.2829001219 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\Transition States\Ex 3\Alt DA-endo\opt-ts-alt-da-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.012196 -0.007958 -0.002999 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.629010011039E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 1.0002 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 0.003673750 0.001811345 0.004055840 2 6 0.000355581 0.001515574 -0.005343666 3 6 -0.001017821 0.000206621 -0.000114761 4 6 -0.001353874 0.000364954 -0.000048961 5 6 0.001307073 0.003927947 -0.003528887 6 6 0.000568858 -0.006479492 0.001507829 7 1 -0.000264112 -0.000042353 0.000317367 8 1 -0.000175493 -0.000254548 -0.000035744 9 1 -0.000354582 0.000491701 0.000908232 10 1 -0.000340426 -0.000028654 0.000240797 11 16 0.000913051 0.003932456 0.001230505 12 8 -0.004361961 -0.005367743 0.000208548 13 8 0.000797201 0.000054608 0.000576954 14 6 0.000081286 -0.000270556 0.000022613 15 1 0.000017445 0.000008041 -0.000079301 16 1 0.000006798 0.000015393 0.000017485 17 6 0.000121424 0.000108512 0.000098298 18 1 0.000026905 0.000007496 -0.000051741 19 1 -0.000001104 -0.000001303 0.000018593 ------------------------------------------------------------------- Cartesian Forces: Max 0.006479492 RMS 0.001918822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005061418 RMS 0.001072685 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04717 0.00192 0.00831 0.01067 0.01297 Eigenvalues --- 0.01713 0.01830 0.01939 0.01981 0.02071 Eigenvalues --- 0.02372 0.02852 0.04158 0.04394 0.04470 Eigenvalues --- 0.04625 0.06587 0.07757 0.08415 0.08528 Eigenvalues --- 0.08609 0.10161 0.10485 0.10690 0.10802 Eigenvalues --- 0.10936 0.13738 0.13910 0.14851 0.15487 Eigenvalues --- 0.17827 0.18641 0.26001 0.26253 0.26852 Eigenvalues --- 0.26933 0.27189 0.27878 0.27945 0.28092 Eigenvalues --- 0.28644 0.36904 0.37833 0.38990 0.45724 Eigenvalues --- 0.49579 0.56980 0.59462 0.70531 0.75564 Eigenvalues --- 0.76987 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D37 R14 1 0.76398 -0.20901 0.20379 -0.17758 -0.17698 D1 D30 D11 D4 R2 1 0.17507 0.16714 -0.16418 0.14927 0.13651 RFO step: Lambda0=6.841619718D-04 Lambda=-3.05949481D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01897091 RMS(Int)= 0.00017220 Iteration 2 RMS(Cart)= 0.00025287 RMS(Int)= 0.00006992 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62812 0.00447 0.00000 -0.00541 -0.00542 2.62271 R2 2.66383 -0.00246 0.00000 0.00612 0.00612 2.66995 R3 2.05061 0.00005 0.00000 0.00063 0.00063 2.05124 R4 2.81555 0.00073 0.00000 -0.00278 -0.00280 2.81276 R5 2.06282 0.00026 0.00000 -0.00007 -0.00007 2.06274 R6 3.60447 -0.00360 0.00000 0.08097 0.08097 3.68545 R7 2.81182 0.00037 0.00000 0.00015 0.00014 2.81196 R8 2.53142 -0.00017 0.00000 0.00060 0.00060 2.53201 R9 2.79225 0.00145 0.00000 0.00030 0.00031 2.79256 R10 2.53468 -0.00026 0.00000 0.00028 0.00028 2.53497 R11 2.62479 0.00506 0.00000 -0.00360 -0.00359 2.62120 R12 2.06246 0.00060 0.00000 0.00053 0.00053 2.06299 R13 2.06399 -0.00004 0.00000 -0.00056 -0.00056 2.06344 R14 2.78510 0.00462 0.00000 -0.00634 -0.00634 2.77876 R15 2.70288 0.00094 0.00000 -0.00194 -0.00194 2.70095 R16 2.03941 0.00003 0.00000 0.00020 0.00020 2.03961 R17 2.03944 0.00002 0.00000 0.00013 0.00013 2.03957 R18 2.04329 0.00000 0.00000 -0.00023 -0.00023 2.04306 R19 2.04247 -0.00001 0.00000 -0.00001 -0.00001 2.04246 A1 2.05565 0.00013 0.00000 0.00630 0.00606 2.06171 A2 2.11401 0.00010 0.00000 0.00064 0.00071 2.11471 A3 2.10082 -0.00020 0.00000 -0.00458 -0.00452 2.09630 A4 2.07923 0.00012 0.00000 0.00929 0.00898 2.08820 A5 2.11548 -0.00020 0.00000 0.00036 0.00028 2.11576 A6 1.71367 -0.00018 0.00000 -0.01486 -0.01480 1.69887 A7 2.04660 0.00007 0.00000 -0.00100 -0.00106 2.04553 A8 1.59630 -0.00027 0.00000 -0.00931 -0.00922 1.58708 A9 1.66981 0.00048 0.00000 -0.00376 -0.00380 1.66602 A10 2.00843 -0.00010 0.00000 0.00478 0.00458 2.01300 A11 2.10703 0.00016 0.00000 -0.00153 -0.00143 2.10560 A12 2.16758 -0.00006 0.00000 -0.00327 -0.00316 2.16442 A13 2.00693 0.00033 0.00000 0.00507 0.00489 2.01182 A14 2.15380 -0.00024 0.00000 -0.00182 -0.00173 2.15207 A15 2.12244 -0.00009 0.00000 -0.00326 -0.00317 2.11927 A16 2.09402 -0.00040 0.00000 0.00558 0.00535 2.09937 A17 2.03271 0.00009 0.00000 0.00041 0.00040 2.03311 A18 2.09191 0.00004 0.00000 0.00152 0.00152 2.09343 A19 2.08872 -0.00025 0.00000 0.00331 0.00311 2.09184 A20 2.08479 0.00011 0.00000 -0.00280 -0.00274 2.08205 A21 2.10062 0.00016 0.00000 0.00099 0.00106 2.10167 A22 2.23907 0.00013 0.00000 0.00783 0.00783 2.24689 A23 2.09006 -0.00259 0.00000 -0.01140 -0.01140 2.07866 A24 2.15849 -0.00001 0.00000 0.00003 0.00003 2.15852 A25 2.15384 0.00000 0.00000 0.00006 0.00006 2.15390 A26 1.97077 0.00001 0.00000 -0.00007 -0.00008 1.97070 A27 2.15531 0.00001 0.00000 0.00061 0.00061 2.15591 A28 2.15496 -0.00001 0.00000 -0.00056 -0.00056 2.15440 A29 1.97291 0.00000 0.00000 -0.00004 -0.00004 1.97286 D1 -0.54723 -0.00002 0.00000 0.04118 0.04126 -0.50596 D2 2.90961 0.00000 0.00000 0.00964 0.00965 2.91926 D3 1.13345 -0.00041 0.00000 0.02370 0.02368 1.15714 D4 2.76444 -0.00022 0.00000 0.02597 0.02602 2.79047 D5 -0.06191 -0.00020 0.00000 -0.00557 -0.00559 -0.06749 D6 -1.83806 -0.00061 0.00000 0.00849 0.00844 -1.82962 D7 0.00936 -0.00032 0.00000 -0.00586 -0.00585 0.00351 D8 -2.98856 -0.00043 0.00000 -0.01772 -0.01770 -3.00626 D9 2.98222 -0.00009 0.00000 0.00975 0.00974 2.99196 D10 -0.01570 -0.00021 0.00000 -0.00211 -0.00211 -0.01781 D11 0.56968 0.00007 0.00000 -0.03870 -0.03876 0.53091 D12 -2.55410 0.00001 0.00000 -0.03803 -0.03808 -2.59217 D13 -2.87484 0.00000 0.00000 -0.00825 -0.00826 -2.88310 D14 0.28457 -0.00006 0.00000 -0.00757 -0.00757 0.27700 D15 -1.17933 0.00041 0.00000 -0.01745 -0.01743 -1.19676 D16 1.98008 0.00035 0.00000 -0.01677 -0.01674 1.96333 D17 -0.88364 -0.00048 0.00000 -0.01902 -0.01897 -0.90261 D18 1.20574 -0.00043 0.00000 -0.01291 -0.01294 1.19280 D19 -3.02528 -0.00035 0.00000 -0.01539 -0.01541 -3.04069 D20 -0.07859 0.00013 0.00000 0.00202 0.00202 -0.07657 D21 3.06769 0.00006 0.00000 0.00358 0.00359 3.07128 D22 3.04449 0.00020 0.00000 0.00134 0.00133 3.04581 D23 -0.09242 0.00012 0.00000 0.00290 0.00290 -0.08952 D24 3.10981 0.00008 0.00000 0.00086 0.00085 3.11066 D25 -0.02775 0.00005 0.00000 -0.00016 -0.00016 -0.02791 D26 -0.01228 0.00002 0.00000 0.00151 0.00152 -0.01075 D27 3.13335 -0.00002 0.00000 0.00050 0.00050 3.13386 D28 -0.43668 -0.00031 0.00000 0.03265 0.03268 -0.40399 D29 3.08347 0.00042 0.00000 0.01130 0.01131 3.09479 D30 2.70032 -0.00024 0.00000 0.03113 0.03115 2.73147 D31 -0.06271 0.00050 0.00000 0.00977 0.00978 -0.05294 D32 0.00105 -0.00002 0.00000 -0.00115 -0.00115 -0.00010 D33 3.12851 0.00004 0.00000 -0.00006 -0.00007 3.12845 D34 -3.13555 -0.00011 0.00000 0.00049 0.00049 -3.13506 D35 -0.00809 -0.00005 0.00000 0.00157 0.00158 -0.00652 D36 0.49499 0.00031 0.00000 -0.03273 -0.03275 0.46224 D37 -2.79160 0.00042 0.00000 -0.02107 -0.02108 -2.81268 D38 -3.03800 -0.00045 0.00000 -0.01085 -0.01085 -3.04885 D39 -0.04141 -0.00034 0.00000 0.00081 0.00083 -0.04058 D40 1.84769 -0.00061 0.00000 0.00700 0.00700 1.85469 Item Value Threshold Converged? Maximum Force 0.005061 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.064642 0.001800 NO RMS Displacement 0.019018 0.001200 NO Predicted change in Energy= 1.931938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091182 -1.624349 1.159597 2 6 0 -0.688204 -1.550340 0.013611 3 6 0 -1.553809 -0.360769 -0.212497 4 6 0 -1.047907 0.913893 0.365013 5 6 0 0.188595 0.796761 1.165711 6 6 0 0.537172 -0.416321 1.740964 7 1 0 0.471874 -2.574995 1.519580 8 1 0 -0.888643 -2.435723 -0.592539 9 1 0 0.602477 1.726320 1.561186 10 1 0 1.253497 -0.452178 2.564305 11 16 0 1.421224 0.377941 -0.752567 12 8 0 0.678730 -0.820481 -1.170571 13 8 0 2.771989 0.479387 -0.296513 14 6 0 -1.658741 2.095348 0.190310 15 1 0 -2.565296 2.221553 -0.381660 16 1 0 -1.299797 3.018941 0.618106 17 6 0 -2.712278 -0.475355 -0.875901 18 1 0 -3.389296 0.350964 -1.042375 19 1 0 -3.067629 -1.404862 -1.297710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387877 0.000000 3 C 2.487020 1.488447 0.000000 4 C 2.893364 2.515017 1.488025 0.000000 5 C 2.423076 2.757716 2.505056 1.477760 0.000000 6 C 1.412878 2.402352 2.862044 2.484992 1.387080 7 H 1.085469 2.159546 3.465007 3.976820 3.402089 8 H 2.165263 1.091557 2.211857 3.487434 3.834167 9 H 3.413162 3.846732 3.485894 2.194227 1.091686 10 H 2.167525 3.388540 3.949677 3.464028 2.156370 11 S 3.071571 2.958883 3.112586 2.762759 2.318313 12 O 2.533988 1.950255 2.472544 2.889177 2.883386 13 O 3.705764 4.023544 4.407432 3.901028 2.985423 14 C 4.223493 3.776798 2.491139 1.341446 2.459753 15 H 4.921718 4.231654 2.778509 2.137749 3.465301 16 H 4.877312 4.649494 3.489537 2.135119 2.730067 17 C 3.650045 2.458394 1.339883 2.498001 3.768491 18 H 4.567742 3.467846 2.136416 2.789217 4.227964 19 H 4.008069 2.720733 2.135291 3.495790 4.638813 6 7 8 9 10 6 C 0.000000 7 H 2.170979 0.000000 8 H 3.399437 2.516237 0.000000 9 H 2.151161 4.303499 4.917781 0.000000 10 H 1.091924 2.491734 4.299870 2.485142 0.000000 11 S 2.762263 3.844965 3.643872 2.800344 3.423284 12 O 2.942859 3.218388 2.323744 3.735573 3.796749 13 O 3.154047 4.232963 4.688894 3.116517 3.370150 14 C 3.679000 5.302696 4.662243 2.669942 4.539479 15 H 4.592301 5.987152 4.954378 3.748959 5.514593 16 H 4.054170 5.936632 5.602506 2.485742 4.728178 17 C 4.172577 4.503959 2.692394 4.666301 5.250041 18 H 4.873690 5.480281 3.771106 4.960280 5.933692 19 H 4.817192 4.672731 2.511558 5.607786 5.873236 11 12 13 14 15 11 S 0.000000 12 O 1.470455 0.000000 13 O 1.429281 2.614453 0.000000 14 C 3.650300 3.977163 4.741276 0.000000 15 H 4.407814 4.516643 5.615070 1.079315 0.000000 16 H 4.032070 4.674944 4.885214 1.079294 1.799124 17 C 4.222460 3.421240 5.596822 2.975779 2.745759 18 H 4.819317 4.235275 6.207595 2.749037 2.148168 19 H 4.860594 3.793795 6.217229 4.055938 3.773907 16 17 18 19 16 H 0.000000 17 C 4.054290 0.000000 18 H 3.773765 1.081142 0.000000 19 H 5.134746 1.080824 1.803216 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119069 -1.600079 1.185707 2 6 0 -0.681849 -1.554744 0.053153 3 6 0 -1.559590 -0.375696 -0.181136 4 6 0 -1.051822 0.913840 0.360610 5 6 0 0.200037 0.821220 1.140383 6 6 0 0.567464 -0.377469 1.733789 7 1 0 0.512833 -2.540625 1.557949 8 1 0 -0.887401 -2.453711 -0.530887 9 1 0 0.614796 1.761386 1.508949 10 1 0 1.299109 -0.391721 2.544214 11 16 0 1.399839 0.370896 -0.791523 12 8 0 0.657952 -0.840654 -1.170981 13 8 0 2.758077 0.490433 -0.362868 14 6 0 -1.673837 2.087477 0.173129 15 1 0 -2.591648 2.196012 -0.384332 16 1 0 -1.313367 3.021991 0.575150 17 6 0 -2.729311 -0.511405 -0.820372 18 1 0 -3.414918 0.306921 -0.991114 19 1 0 -3.086038 -1.451685 -1.216352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5543000 0.9412124 0.8589766 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 347.6315879034 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\Transition States\Ex 3\Alt DA-endo\opt-ts-alt-da-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003123 0.002255 0.000652 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.643472041236E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0002 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 -0.000694712 -0.000444322 -0.000837346 2 6 -0.000461447 -0.000392918 0.001333977 3 6 0.000360570 -0.000036938 -0.000020737 4 6 0.000228946 -0.000056210 -0.000009438 5 6 -0.000477469 -0.000598078 0.000526637 6 6 0.000020677 0.001114255 -0.000198078 7 1 0.000091705 0.000007047 -0.000086940 8 1 0.000082031 0.000088807 -0.000027670 9 1 0.000137328 -0.000097078 -0.000238633 10 1 0.000099884 -0.000012597 -0.000058487 11 16 -0.000179376 -0.000693089 0.000068909 12 8 0.000869536 0.001086578 -0.000183960 13 8 -0.000036972 0.000012400 -0.000196674 14 6 -0.000017684 0.000054469 -0.000034590 15 1 0.000003078 0.000002242 0.000012197 16 1 -0.000002011 -0.000004111 -0.000004777 17 6 -0.000013314 -0.000030982 -0.000049186 18 1 -0.000009420 0.000003026 0.000014600 19 1 -0.000001349 -0.000002501 -0.000009805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001333977 RMS 0.000386769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000922227 RMS 0.000207313 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05911 0.00190 0.00834 0.01069 0.01357 Eigenvalues --- 0.01707 0.01838 0.01938 0.01977 0.02080 Eigenvalues --- 0.02419 0.02854 0.04245 0.04408 0.04531 Eigenvalues --- 0.04622 0.06608 0.07786 0.08414 0.08528 Eigenvalues --- 0.08609 0.10174 0.10496 0.10691 0.10804 Eigenvalues --- 0.10948 0.13763 0.13913 0.14853 0.15506 Eigenvalues --- 0.17833 0.18647 0.26002 0.26267 0.26852 Eigenvalues --- 0.26934 0.27195 0.27899 0.27946 0.28094 Eigenvalues --- 0.28817 0.36919 0.37851 0.38991 0.45726 Eigenvalues --- 0.49583 0.57003 0.59474 0.70570 0.75564 Eigenvalues --- 0.76989 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R14 D1 1 0.76973 -0.20138 0.19430 -0.18325 0.17620 D37 D11 D30 D4 R2 1 -0.17238 -0.16687 0.16332 0.15085 0.14241 RFO step: Lambda0=2.428506044D-05 Lambda=-1.34616583D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00466990 RMS(Int)= 0.00001015 Iteration 2 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62271 -0.00092 0.00000 0.00129 0.00129 2.62399 R2 2.66995 0.00051 0.00000 -0.00156 -0.00156 2.66840 R3 2.05124 0.00000 0.00000 -0.00007 -0.00007 2.05117 R4 2.81276 -0.00021 0.00000 0.00020 0.00020 2.81296 R5 2.06274 -0.00007 0.00000 0.00000 0.00000 2.06275 R6 3.68545 0.00080 0.00000 -0.01231 -0.01231 3.67314 R7 2.81196 -0.00018 0.00000 -0.00012 -0.00012 2.81184 R8 2.53201 0.00005 0.00000 -0.00003 -0.00003 2.53199 R9 2.79256 -0.00034 0.00000 0.00011 0.00011 2.79267 R10 2.53497 0.00006 0.00000 -0.00009 -0.00009 2.53487 R11 2.62120 -0.00070 0.00000 0.00173 0.00173 2.62294 R12 2.06299 -0.00012 0.00000 0.00004 0.00004 2.06303 R13 2.06344 0.00002 0.00000 0.00008 0.00008 2.06352 R14 2.77876 -0.00070 0.00000 0.00203 0.00203 2.78078 R15 2.70095 -0.00010 0.00000 0.00077 0.00077 2.70172 R16 2.03961 -0.00001 0.00000 -0.00002 -0.00002 2.03959 R17 2.03957 -0.00001 0.00000 -0.00002 -0.00002 2.03955 R18 2.04306 0.00001 0.00000 0.00006 0.00006 2.04312 R19 2.04246 0.00001 0.00000 0.00002 0.00002 2.04248 A1 2.06171 -0.00016 0.00000 -0.00124 -0.00124 2.06047 A2 2.11471 0.00005 0.00000 -0.00021 -0.00021 2.11450 A3 2.09630 0.00010 0.00000 0.00102 0.00102 2.09731 A4 2.08820 0.00016 0.00000 -0.00033 -0.00034 2.08787 A5 2.11576 0.00002 0.00000 -0.00031 -0.00031 2.11545 A6 1.69887 -0.00018 0.00000 0.00109 0.00109 1.69996 A7 2.04553 -0.00014 0.00000 0.00008 0.00008 2.04562 A8 1.58708 -0.00004 0.00000 -0.00065 -0.00065 1.58643 A9 1.66602 0.00006 0.00000 0.00154 0.00154 1.66756 A10 2.01300 0.00007 0.00000 -0.00069 -0.00070 2.01230 A11 2.10560 -0.00007 0.00000 0.00019 0.00019 2.10579 A12 2.16442 0.00000 0.00000 0.00053 0.00053 2.16495 A13 2.01182 -0.00016 0.00000 -0.00109 -0.00110 2.01072 A14 2.15207 0.00008 0.00000 0.00050 0.00051 2.15258 A15 2.11927 0.00008 0.00000 0.00059 0.00060 2.11987 A16 2.09937 0.00017 0.00000 -0.00101 -0.00102 2.09836 A17 2.03311 -0.00004 0.00000 -0.00002 -0.00002 2.03309 A18 2.09343 -0.00005 0.00000 -0.00075 -0.00075 2.09268 A19 2.09184 0.00000 0.00000 -0.00087 -0.00088 2.09096 A20 2.08205 -0.00002 0.00000 0.00079 0.00080 2.08284 A21 2.10167 0.00001 0.00000 -0.00024 -0.00023 2.10144 A22 2.24689 -0.00001 0.00000 -0.00210 -0.00210 2.24479 A23 2.07866 0.00033 0.00000 0.00202 0.00202 2.08068 A24 2.15852 0.00001 0.00000 0.00000 0.00000 2.15853 A25 2.15390 0.00000 0.00000 0.00002 0.00002 2.15392 A26 1.97070 0.00000 0.00000 -0.00002 -0.00002 1.97067 A27 2.15591 -0.00001 0.00000 -0.00013 -0.00013 2.15578 A28 2.15440 0.00001 0.00000 0.00013 0.00013 2.15453 A29 1.97286 0.00000 0.00000 0.00001 0.00001 1.97287 D1 -0.50596 0.00007 0.00000 -0.00588 -0.00588 -0.51184 D2 2.91926 -0.00008 0.00000 -0.00359 -0.00359 2.91567 D3 1.15714 -0.00005 0.00000 -0.00606 -0.00606 1.15108 D4 2.79047 0.00016 0.00000 -0.00283 -0.00283 2.78764 D5 -0.06749 0.00001 0.00000 -0.00054 -0.00054 -0.06803 D6 -1.82962 0.00004 0.00000 -0.00300 -0.00300 -1.83262 D7 0.00351 0.00006 0.00000 0.00066 0.00066 0.00418 D8 -3.00626 0.00011 0.00000 0.00339 0.00339 -3.00287 D9 2.99196 -0.00003 0.00000 -0.00247 -0.00247 2.98949 D10 -0.01781 0.00002 0.00000 0.00026 0.00025 -0.01755 D11 0.53091 -0.00007 0.00000 0.00307 0.00307 0.53398 D12 -2.59217 -0.00009 0.00000 0.00165 0.00165 -2.59052 D13 -2.88310 0.00010 0.00000 0.00081 0.00081 -2.88228 D14 0.27700 0.00008 0.00000 -0.00060 -0.00061 0.27640 D15 -1.19676 0.00014 0.00000 0.00222 0.00222 -1.19455 D16 1.96333 0.00012 0.00000 0.00080 0.00080 1.96413 D17 -0.90261 0.00015 0.00000 0.00498 0.00498 -0.89762 D18 1.19280 0.00029 0.00000 0.00464 0.00464 1.19744 D19 -3.04069 0.00015 0.00000 0.00476 0.00476 -3.03594 D20 -0.07657 0.00005 0.00000 0.00459 0.00459 -0.07198 D21 3.07128 0.00000 0.00000 0.00343 0.00343 3.07471 D22 3.04581 0.00008 0.00000 0.00606 0.00606 3.05187 D23 -0.08952 0.00003 0.00000 0.00490 0.00490 -0.08462 D24 3.11066 0.00000 0.00000 0.00091 0.00091 3.11157 D25 -0.02791 0.00001 0.00000 0.00097 0.00097 -0.02695 D26 -0.01075 -0.00003 0.00000 -0.00063 -0.00063 -0.01138 D27 3.13386 -0.00002 0.00000 -0.00057 -0.00057 3.13329 D28 -0.40399 0.00007 0.00000 -0.00973 -0.00973 -0.41372 D29 3.09479 -0.00016 0.00000 -0.00426 -0.00426 3.09053 D30 2.73147 0.00012 0.00000 -0.00860 -0.00860 2.72288 D31 -0.05294 -0.00011 0.00000 -0.00312 -0.00312 -0.05606 D32 -0.00010 0.00003 0.00000 0.00068 0.00068 0.00058 D33 3.12845 0.00003 0.00000 0.00042 0.00042 3.12887 D34 -3.13506 -0.00002 0.00000 -0.00054 -0.00054 -3.13560 D35 -0.00652 -0.00003 0.00000 -0.00080 -0.00080 -0.00732 D36 0.46224 -0.00010 0.00000 0.00734 0.00733 0.46957 D37 -2.81268 -0.00016 0.00000 0.00466 0.00466 -2.80802 D38 -3.04885 0.00014 0.00000 0.00182 0.00182 -3.04703 D39 -0.04058 0.00009 0.00000 -0.00086 -0.00086 -0.04144 D40 1.85469 0.00037 0.00000 0.00256 0.00256 1.85725 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.019443 0.001800 NO RMS Displacement 0.004667 0.001200 NO Predicted change in Energy= 5.416751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089960 -1.623694 1.160818 2 6 0 -0.687331 -1.549359 0.012608 3 6 0 -1.554171 -0.360555 -0.213490 4 6 0 -1.048430 0.914154 0.363893 5 6 0 0.191917 0.796694 1.158678 6 6 0 0.537739 -0.415788 1.739051 7 1 0 0.469031 -2.574611 1.521683 8 1 0 -0.886592 -2.434849 -0.593779 9 1 0 0.608747 1.726338 1.550897 10 1 0 1.254864 -0.450049 2.561822 11 16 0 1.421187 0.378555 -0.744289 12 8 0 0.675085 -0.817958 -1.165103 13 8 0 2.774541 0.473388 -0.293229 14 6 0 -1.661307 2.095076 0.193168 15 1 0 -2.570333 2.220946 -0.374918 16 1 0 -1.301819 3.018516 0.620818 17 6 0 -2.712017 -0.475813 -0.877838 18 1 0 -3.389261 0.350246 -1.044888 19 1 0 -3.066670 -1.405502 -1.299853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388558 0.000000 3 C 2.487451 1.488552 0.000000 4 C 2.893388 2.514496 1.487961 0.000000 5 C 2.422535 2.755089 2.504175 1.477816 0.000000 6 C 1.412054 2.401330 2.862089 2.485103 1.387997 7 H 1.085431 2.160005 3.464999 3.976763 3.402096 8 H 2.165695 1.091560 2.212008 3.486997 3.831077 9 H 3.412333 3.844001 3.485169 2.194278 1.091706 10 H 2.167315 3.388081 3.949816 3.463683 2.157090 11 S 3.067669 2.955603 3.111396 2.759337 2.303742 12 O 2.530117 1.943741 2.466651 2.882455 2.870629 13 O 3.703914 4.021143 4.409032 3.903996 2.980353 14 C 4.222859 3.776657 2.491380 1.341396 2.460172 15 H 4.921067 4.232147 2.778991 2.137694 3.465608 16 H 4.876347 4.648978 3.489681 2.135077 2.730757 17 C 3.650319 2.458607 1.339869 2.498285 3.768223 18 H 4.567993 3.468029 2.136356 2.789650 4.228458 19 H 4.008344 2.721122 2.135357 3.496019 4.638149 6 7 8 9 10 6 C 0.000000 7 H 2.170826 0.000000 8 H 3.398150 2.516431 0.000000 9 H 2.151546 4.303317 4.914382 0.000000 10 H 1.091968 2.492626 4.299195 2.485176 0.000000 11 S 2.752896 3.842188 3.641941 2.782886 3.412421 12 O 2.935084 3.216692 2.319393 3.722163 3.789653 13 O 3.150250 4.230789 4.685303 3.108271 3.363550 14 C 3.678314 5.301817 4.662585 2.670681 4.537867 15 H 4.591442 5.986000 4.955735 3.749660 5.512784 16 H 4.053253 5.935531 5.602397 2.486973 4.725999 17 C 4.172844 4.503523 2.692710 4.666444 5.250530 18 H 4.874265 5.479826 3.771420 4.961431 5.934368 19 H 4.817285 4.672158 2.512138 5.607485 5.873762 11 12 13 14 15 11 S 0.000000 12 O 1.471528 0.000000 13 O 1.429691 2.614470 0.000000 14 C 3.650622 3.973587 4.747968 0.000000 15 H 4.411697 4.515757 5.623905 1.079302 0.000000 16 H 4.030840 4.670781 4.891817 1.079285 1.799093 17 C 4.222695 3.416437 5.598666 2.976662 2.746909 18 H 4.819914 4.230610 6.210685 2.750099 2.149191 19 H 4.861313 3.789999 6.217979 4.056872 3.775312 16 17 18 19 16 H 0.000000 17 C 4.055239 0.000000 18 H 3.775136 1.081175 0.000000 19 H 5.135719 1.080832 1.803254 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121757 -1.597959 1.186906 2 6 0 -0.679781 -1.554145 0.053896 3 6 0 -1.560096 -0.376730 -0.179616 4 6 0 -1.052107 0.913799 0.359375 5 6 0 0.205351 0.822472 1.130348 6 6 0 0.572320 -0.374609 1.729403 7 1 0 0.515427 -2.538083 1.560204 8 1 0 -0.884909 -2.454010 -0.528914 9 1 0 0.623208 1.763368 1.493575 10 1 0 1.306637 -0.385868 2.537515 11 16 0 1.397910 0.371781 -0.788481 12 8 0 0.652285 -0.838874 -1.167627 13 8 0 2.759595 0.486018 -0.368030 14 6 0 -1.677309 2.086343 0.176060 15 1 0 -2.598877 2.193362 -0.375442 16 1 0 -1.315997 3.021398 0.576037 17 6 0 -2.730601 -0.514637 -0.816914 18 1 0 -3.417396 0.302759 -0.987542 19 1 0 -3.086915 -1.455784 -1.211225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5592445 0.9421938 0.8589375 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 347.7683623549 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\Transition States\Ex 3\Alt DA-endo\opt-ts-alt-da-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000463 -0.000758 -0.000188 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644084846101E-02 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0002 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 -0.000007757 0.000032156 0.000039561 2 6 0.000015809 0.000015734 -0.000050041 3 6 0.000013697 -0.000016981 0.000021595 4 6 -0.000046788 0.000014452 -0.000023184 5 6 0.000055011 0.000097614 -0.000032599 6 6 0.000002972 -0.000146763 0.000070828 7 1 0.000004207 -0.000001759 -0.000002018 8 1 0.000014159 0.000014317 -0.000005397 9 1 -0.000015963 0.000022811 0.000035882 10 1 -0.000000961 -0.000002397 0.000003111 11 16 0.000020015 0.000042548 -0.000130619 12 8 -0.000052017 -0.000064462 0.000020857 13 8 -0.000003891 -0.000000849 0.000051175 14 6 0.000002790 -0.000008649 0.000000316 15 1 -0.000000269 0.000000058 -0.000001411 16 1 0.000000096 0.000001073 0.000000546 17 6 -0.000001098 0.000001392 0.000002060 18 1 0.000000087 -0.000000110 -0.000000287 19 1 -0.000000100 -0.000000186 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146763 RMS 0.000037826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125031 RMS 0.000035127 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06076 0.00170 0.00828 0.01069 0.01337 Eigenvalues --- 0.01694 0.01835 0.01935 0.01964 0.02081 Eigenvalues --- 0.02417 0.02853 0.04224 0.04416 0.04597 Eigenvalues --- 0.04794 0.06747 0.07799 0.08443 0.08528 Eigenvalues --- 0.08615 0.10177 0.10494 0.10692 0.10804 Eigenvalues --- 0.10945 0.13816 0.13964 0.14853 0.15542 Eigenvalues --- 0.17878 0.18747 0.26002 0.26274 0.26852 Eigenvalues --- 0.26934 0.27197 0.27907 0.27946 0.28096 Eigenvalues --- 0.28936 0.36921 0.37873 0.39003 0.45745 Eigenvalues --- 0.49606 0.57006 0.59465 0.70889 0.75566 Eigenvalues --- 0.77004 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 R14 1 0.77583 -0.19770 0.19205 0.18033 -0.18029 D11 D37 D30 D4 D12 1 -0.16946 -0.16575 0.16322 0.14799 -0.14252 RFO step: Lambda0=1.029080010D-08 Lambda=-6.13510715D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058252 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62399 0.00005 0.00000 -0.00010 -0.00010 2.62389 R2 2.66840 -0.00003 0.00000 0.00009 0.00009 2.66849 R3 2.05117 0.00000 0.00000 0.00002 0.00002 2.05119 R4 2.81296 -0.00001 0.00000 -0.00005 -0.00005 2.81291 R5 2.06275 -0.00001 0.00000 -0.00004 -0.00004 2.06271 R6 3.67314 0.00000 0.00000 0.00007 0.00007 3.67321 R7 2.81184 0.00003 0.00000 0.00002 0.00002 2.81186 R8 2.53199 0.00000 0.00000 0.00001 0.00001 2.53199 R9 2.79267 0.00007 0.00000 0.00003 0.00003 2.79270 R10 2.53487 -0.00001 0.00000 0.00000 0.00000 2.53487 R11 2.62294 0.00011 0.00000 -0.00001 -0.00001 2.62292 R12 2.06303 0.00003 0.00000 0.00001 0.00001 2.06304 R13 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06351 R14 2.78078 0.00002 0.00000 -0.00015 -0.00015 2.78063 R15 2.70172 0.00001 0.00000 -0.00005 -0.00005 2.70168 R16 2.03959 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.06047 0.00005 0.00000 0.00010 0.00010 2.06057 A2 2.11450 -0.00003 0.00000 -0.00003 -0.00003 2.11447 A3 2.09731 -0.00002 0.00000 -0.00010 -0.00010 2.09721 A4 2.08787 -0.00003 0.00000 -0.00016 -0.00016 2.08771 A5 2.11545 -0.00001 0.00000 0.00010 0.00010 2.11556 A6 1.69996 0.00010 0.00000 0.00046 0.00046 1.70042 A7 2.04562 0.00003 0.00000 0.00011 0.00011 2.04572 A8 1.58643 -0.00001 0.00000 0.00018 0.00018 1.58661 A9 1.66756 -0.00007 0.00000 -0.00082 -0.00082 1.66673 A10 2.01230 0.00001 0.00000 0.00009 0.00009 2.01239 A11 2.10579 0.00000 0.00000 -0.00003 -0.00003 2.10576 A12 2.16495 -0.00001 0.00000 -0.00006 -0.00006 2.16489 A13 2.01072 0.00001 0.00000 0.00004 0.00004 2.01076 A14 2.15258 -0.00001 0.00000 -0.00004 -0.00004 2.15254 A15 2.11987 0.00000 0.00000 0.00000 0.00000 2.11988 A16 2.09836 -0.00004 0.00000 -0.00004 -0.00004 2.09832 A17 2.03309 0.00001 0.00000 0.00003 0.00003 2.03311 A18 2.09268 0.00002 0.00000 0.00007 0.00007 2.09275 A19 2.09096 -0.00002 0.00000 0.00005 0.00005 2.09100 A20 2.08284 0.00001 0.00000 -0.00006 -0.00006 2.08279 A21 2.10144 0.00001 0.00000 0.00000 0.00000 2.10144 A22 2.24479 0.00001 0.00000 0.00018 0.00018 2.24497 A23 2.08068 0.00013 0.00000 0.00017 0.00017 2.08085 A24 2.15853 0.00000 0.00000 0.00001 0.00001 2.15854 A25 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15390 A26 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A27 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A28 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -0.51184 -0.00001 0.00000 -0.00002 -0.00002 -0.51187 D2 2.91567 0.00002 0.00000 -0.00024 -0.00024 2.91543 D3 1.15108 0.00004 0.00000 0.00042 0.00042 1.15150 D4 2.78764 -0.00002 0.00000 0.00020 0.00020 2.78784 D5 -0.06803 0.00000 0.00000 -0.00001 -0.00001 -0.06804 D6 -1.83262 0.00003 0.00000 0.00065 0.00065 -1.83197 D7 0.00418 -0.00001 0.00000 0.00004 0.00004 0.00422 D8 -3.00287 -0.00001 0.00000 0.00009 0.00009 -3.00278 D9 2.98949 0.00000 0.00000 -0.00018 -0.00018 2.98931 D10 -0.01755 0.00000 0.00000 -0.00013 -0.00013 -0.01768 D11 0.53398 0.00002 0.00000 0.00030 0.00030 0.53428 D12 -2.59052 0.00003 0.00000 0.00037 0.00037 -2.59015 D13 -2.88228 -0.00001 0.00000 0.00050 0.00050 -2.88178 D14 0.27640 0.00000 0.00000 0.00057 0.00057 0.27697 D15 -1.19455 -0.00009 0.00000 -0.00032 -0.00032 -1.19487 D16 1.96413 -0.00008 0.00000 -0.00025 -0.00025 1.96388 D17 -0.89762 -0.00005 0.00000 -0.00068 -0.00068 -0.89830 D18 1.19744 -0.00007 0.00000 -0.00077 -0.00077 1.19667 D19 -3.03594 -0.00004 0.00000 -0.00070 -0.00070 -3.03664 D20 -0.07198 -0.00002 0.00000 -0.00055 -0.00055 -0.07254 D21 3.07471 0.00000 0.00000 -0.00036 -0.00036 3.07435 D22 3.05187 -0.00003 0.00000 -0.00063 -0.00063 3.05124 D23 -0.08462 -0.00001 0.00000 -0.00044 -0.00044 -0.08506 D24 3.11157 -0.00001 0.00000 -0.00010 -0.00010 3.11147 D25 -0.02695 -0.00001 0.00000 -0.00006 -0.00006 -0.02701 D26 -0.01138 0.00001 0.00000 -0.00003 -0.00003 -0.01141 D27 3.13329 0.00001 0.00000 0.00002 0.00002 3.13331 D28 -0.41372 0.00001 0.00000 0.00058 0.00058 -0.41315 D29 3.09053 0.00003 0.00000 0.00040 0.00040 3.09092 D30 2.72288 -0.00001 0.00000 0.00039 0.00039 2.72327 D31 -0.05606 0.00001 0.00000 0.00021 0.00021 -0.05585 D32 0.00058 -0.00001 0.00000 -0.00014 -0.00014 0.00044 D33 3.12887 -0.00001 0.00000 -0.00011 -0.00011 3.12875 D34 -3.13560 0.00001 0.00000 0.00006 0.00006 -3.13554 D35 -0.00732 0.00001 0.00000 0.00009 0.00009 -0.00723 D36 0.46957 0.00000 0.00000 -0.00032 -0.00032 0.46925 D37 -2.80802 0.00001 0.00000 -0.00037 -0.00037 -2.80839 D38 -3.04703 -0.00002 0.00000 -0.00014 -0.00014 -3.04717 D39 -0.04144 -0.00002 0.00000 -0.00019 -0.00019 -0.04163 D40 1.85725 -0.00010 0.00000 -0.00192 -0.00192 1.85533 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003270 0.001800 NO RMS Displacement 0.000583 0.001200 YES Predicted change in Energy=-3.016100D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089863 -1.623723 1.160894 2 6 0 -0.687163 -1.549355 0.012572 3 6 0 -1.553981 -0.360540 -0.213384 4 6 0 -1.048251 0.914202 0.363964 5 6 0 0.191778 0.796738 1.159276 6 6 0 0.537510 -0.415861 1.739444 7 1 0 0.469096 -2.574640 1.521621 8 1 0 -0.886106 -2.434687 -0.594107 9 1 0 0.608391 1.726355 1.551805 10 1 0 1.254523 -0.450303 2.562299 11 16 0 1.420989 0.378461 -0.746019 12 8 0 0.675108 -0.818490 -1.165699 13 8 0 2.773657 0.473882 -0.293112 14 6 0 -1.661020 2.095134 0.192925 15 1 0 -2.569836 2.221005 -0.375493 16 1 0 -1.301624 3.018590 0.620617 17 6 0 -2.711931 -0.475797 -0.877559 18 1 0 -3.389237 0.350243 -1.044442 19 1 0 -3.066625 -1.405479 -1.299553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388504 0.000000 3 C 2.487266 1.488526 0.000000 4 C 2.893348 2.514552 1.487972 0.000000 5 C 2.422606 2.755289 2.504228 1.477833 0.000000 6 C 1.412104 2.401399 2.861980 2.485086 1.387992 7 H 1.085443 2.159948 3.464870 3.976749 3.402115 8 H 2.165689 1.091537 2.212035 3.487012 3.831226 9 H 3.412433 3.844213 3.485236 2.194316 1.091711 10 H 2.167322 3.388092 3.949704 3.463714 2.157084 11 S 3.068705 2.955713 3.111313 2.759751 2.305659 12 O 2.530602 1.943777 2.466873 2.883064 2.871946 13 O 3.703624 4.020474 4.408069 3.902898 2.979894 14 C 4.222849 3.776668 2.491360 1.341395 2.460188 15 H 4.921018 4.232100 2.778960 2.137698 3.465626 16 H 4.876393 4.649022 3.489665 2.135069 2.730757 17 C 3.650079 2.458565 1.339873 2.498261 3.768231 18 H 4.567733 3.467990 2.136360 2.789601 4.228404 19 H 4.008098 2.721068 2.135358 3.496004 4.638188 6 7 8 9 10 6 C 0.000000 7 H 2.170819 0.000000 8 H 3.398206 2.516439 0.000000 9 H 2.151586 4.303356 4.914543 0.000000 10 H 1.091963 2.492532 4.299183 2.485241 0.000000 11 S 2.754815 3.843059 3.641369 2.785162 3.414606 12 O 2.936136 3.216861 2.318664 3.723642 3.790680 13 O 3.150124 4.230573 4.684469 3.108180 3.363816 14 C 3.678363 5.301850 4.662531 2.670727 4.538014 15 H 4.591473 5.986014 4.955625 3.749705 5.512915 16 H 4.053350 5.935612 5.602361 2.486995 4.726229 17 C 4.172668 4.503348 2.692811 4.666457 5.250336 18 H 4.874042 5.479631 3.771512 4.961372 5.934135 19 H 4.817119 4.671968 2.512287 5.607528 5.873549 11 12 13 14 15 11 S 0.000000 12 O 1.471448 0.000000 13 O 1.429665 2.614487 0.000000 14 C 3.650666 3.973985 4.746689 0.000000 15 H 4.411229 4.515819 5.622468 1.079300 0.000000 16 H 4.031203 4.671357 4.890640 1.079286 1.799094 17 C 4.222332 3.416503 5.597781 2.976581 2.746817 18 H 4.819557 4.230785 6.209755 2.749992 2.149108 19 H 4.860815 3.789861 6.217220 4.056785 3.775192 16 17 18 19 16 H 0.000000 17 C 4.055150 0.000000 18 H 3.775000 1.081173 0.000000 19 H 5.135628 1.080831 1.803253 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121408 -1.598095 1.187106 2 6 0 -0.679554 -1.554122 0.053761 3 6 0 -1.559773 -0.376664 -0.179727 4 6 0 -1.051940 0.913836 0.359507 5 6 0 0.204996 0.822427 1.131353 6 6 0 0.571701 -0.374843 1.730181 7 1 0 0.515128 -2.538263 1.560273 8 1 0 -0.884213 -2.453771 -0.529504 9 1 0 0.622546 1.763259 1.495112 10 1 0 1.305684 -0.386371 2.538587 11 16 0 1.397980 0.371748 -0.789516 12 8 0 0.652702 -0.839276 -1.167860 13 8 0 2.758898 0.486556 -0.366827 14 6 0 -1.676986 2.086406 0.175828 15 1 0 -2.598196 2.193485 -0.376253 16 1 0 -1.315871 3.021434 0.576049 17 6 0 -2.730202 -0.514494 -0.817189 18 1 0 -3.417006 0.302907 -0.987751 19 1 0 -3.086453 -1.455590 -1.211678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584962 0.9421940 0.8590908 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 347.7598529986 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\Transition States\Ex 3\Alt DA-endo\opt-ts-alt-da-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 0.000072 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644065036829E-02 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0002 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 -0.000002639 -0.000012288 -0.000026393 2 6 -0.000021698 -0.000008199 0.000041110 3 6 0.000005616 0.000002381 -0.000004040 4 6 0.000008688 -0.000003650 0.000002935 5 6 -0.000023248 -0.000007061 0.000006586 6 6 0.000007618 0.000027457 -0.000022335 7 1 0.000001740 0.000000828 -0.000000866 8 1 -0.000004493 -0.000000226 0.000000563 9 1 0.000002248 -0.000005775 -0.000006015 10 1 0.000001272 -0.000000312 -0.000000605 11 16 -0.000019609 -0.000018031 0.000051245 12 8 0.000033881 0.000022314 -0.000020084 13 8 0.000009604 0.000001222 -0.000018041 14 6 0.000001548 0.000002443 -0.000005752 15 1 0.000000465 0.000000133 0.000000117 16 1 0.000000021 -0.000000335 -0.000000213 17 6 -0.000000949 -0.000001017 0.000001791 18 1 -0.000000125 0.000000151 0.000000282 19 1 0.000000061 -0.000000035 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051245 RMS 0.000013974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058254 RMS 0.000013193 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06019 -0.00450 0.00824 0.01068 0.01310 Eigenvalues --- 0.01677 0.01775 0.01923 0.01947 0.02082 Eigenvalues --- 0.02430 0.02866 0.04197 0.04417 0.04584 Eigenvalues --- 0.05132 0.06858 0.07807 0.08528 0.08576 Eigenvalues --- 0.08808 0.10179 0.10495 0.10696 0.10805 Eigenvalues --- 0.10946 0.13832 0.14389 0.14854 0.15582 Eigenvalues --- 0.17930 0.19777 0.26004 0.26279 0.26852 Eigenvalues --- 0.26934 0.27211 0.27923 0.27946 0.28099 Eigenvalues --- 0.29053 0.36956 0.37941 0.39061 0.45809 Eigenvalues --- 0.49698 0.57024 0.59478 0.71567 0.75571 Eigenvalues --- 0.77042 Eigenvectors required to have negative eigenvalues: R6 D28 D36 R14 D1 1 0.77816 0.19943 -0.19731 -0.17917 0.17769 D30 D37 D11 D4 R2 1 0.16775 -0.16646 -0.15885 0.14879 0.14116 RFO step: Lambda0=6.654784893D-09 Lambda=-4.50010817D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15503071 RMS(Int)= 0.00931309 Iteration 2 RMS(Cart)= 0.01880903 RMS(Int)= 0.00136250 Iteration 3 RMS(Cart)= 0.00017510 RMS(Int)= 0.00135926 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00135926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62389 -0.00003 0.00000 0.00276 0.00346 2.62735 R2 2.66849 0.00001 0.00000 -0.00378 -0.00243 2.66606 R3 2.05119 0.00000 0.00000 -0.00133 -0.00133 2.04986 R4 2.81291 0.00000 0.00000 0.00269 0.00208 2.81498 R5 2.06271 0.00000 0.00000 0.00129 0.00129 2.06399 R6 3.67321 0.00001 0.00000 -0.04135 -0.04135 3.63185 R7 2.81186 -0.00001 0.00000 -0.00347 -0.00478 2.80708 R8 2.53199 0.00000 0.00000 -0.00181 -0.00181 2.53018 R9 2.79270 -0.00002 0.00000 -0.00321 -0.00378 2.78892 R10 2.53487 0.00000 0.00000 0.00033 0.00033 2.53520 R11 2.62292 -0.00001 0.00000 0.00430 0.00490 2.62783 R12 2.06304 -0.00001 0.00000 -0.00072 -0.00072 2.06232 R13 2.06351 0.00000 0.00000 0.00145 0.00145 2.06496 R14 2.78063 -0.00001 0.00000 0.01310 0.01310 2.79374 R15 2.70168 0.00000 0.00000 0.00503 0.00503 2.70670 R16 2.03958 0.00000 0.00000 -0.00047 -0.00047 2.03911 R17 2.03955 0.00000 0.00000 -0.00017 -0.00017 2.03938 R18 2.04312 0.00000 0.00000 0.00043 0.00043 2.04356 R19 2.04248 0.00000 0.00000 0.00016 0.00016 2.04264 A1 2.06057 -0.00002 0.00000 -0.01403 -0.01526 2.04531 A2 2.11447 0.00001 0.00000 0.00626 0.00673 2.12120 A3 2.09721 0.00001 0.00000 0.00438 0.00496 2.10217 A4 2.08771 0.00001 0.00000 -0.01324 -0.01586 2.07185 A5 2.11556 0.00001 0.00000 0.01975 0.02069 2.13625 A6 1.70042 -0.00004 0.00000 -0.02071 -0.02008 1.68034 A7 2.04572 -0.00002 0.00000 -0.00828 -0.00658 2.03914 A8 1.58661 0.00001 0.00000 0.06024 0.06016 1.64676 A9 1.66673 0.00002 0.00000 -0.03235 -0.03223 1.63450 A10 2.01239 0.00000 0.00000 -0.00243 -0.00874 2.00365 A11 2.10576 0.00000 0.00000 0.00009 0.00301 2.10877 A12 2.16489 0.00000 0.00000 0.00186 0.00484 2.16973 A13 2.01076 -0.00001 0.00000 -0.00784 -0.01385 1.99691 A14 2.15254 0.00000 0.00000 -0.00166 0.00127 2.15380 A15 2.11988 0.00001 0.00000 0.00960 0.01252 2.13239 A16 2.09832 0.00001 0.00000 0.02158 0.01810 2.11641 A17 2.03311 0.00000 0.00000 -0.00415 -0.00238 2.03073 A18 2.09275 0.00000 0.00000 -0.00933 -0.00793 2.08482 A19 2.09100 0.00001 0.00000 0.00998 0.00874 2.09974 A20 2.08279 0.00000 0.00000 -0.00337 -0.00265 2.08014 A21 2.10144 0.00000 0.00000 -0.00716 -0.00657 2.09487 A22 2.24497 0.00000 0.00000 -0.01917 -0.01917 2.22580 A23 2.08085 -0.00006 0.00000 -0.01686 -0.01686 2.06399 A24 2.15854 0.00000 0.00000 -0.00034 -0.00034 2.15819 A25 2.15390 0.00000 0.00000 -0.00015 -0.00016 2.15375 A26 1.97068 0.00000 0.00000 0.00056 0.00055 1.97123 A27 2.15578 0.00000 0.00000 -0.00125 -0.00125 2.15453 A28 2.15453 0.00000 0.00000 0.00125 0.00124 2.15577 A29 1.97287 0.00000 0.00000 -0.00001 -0.00001 1.97286 D1 -0.51187 0.00001 0.00000 -0.02207 -0.02096 -0.53283 D2 2.91543 0.00000 0.00000 -0.01344 -0.01267 2.90276 D3 1.15150 -0.00001 0.00000 0.03360 0.03429 1.18580 D4 2.78784 0.00001 0.00000 0.00198 0.00242 2.79027 D5 -0.06804 0.00000 0.00000 0.01060 0.01071 -0.05733 D6 -1.83197 0.00000 0.00000 0.05764 0.05767 -1.77430 D7 0.00422 0.00000 0.00000 -0.03259 -0.03270 -0.02848 D8 -3.00278 0.00000 0.00000 -0.02744 -0.02819 -3.03097 D9 2.98931 0.00000 0.00000 -0.05619 -0.05562 2.93370 D10 -0.01768 0.00000 0.00000 -0.05104 -0.05111 -0.06879 D11 0.53428 -0.00001 0.00000 0.15834 0.15823 0.69251 D12 -2.59015 -0.00001 0.00000 0.18777 0.18776 -2.40239 D13 -2.88178 0.00001 0.00000 0.15464 0.15494 -2.72684 D14 0.27697 0.00000 0.00000 0.18407 0.18448 0.46144 D15 -1.19487 0.00004 0.00000 0.14885 0.14911 -1.04576 D16 1.96388 0.00003 0.00000 0.17827 0.17864 2.14252 D17 -0.89830 0.00002 0.00000 0.00916 0.01085 -0.88745 D18 1.19667 0.00003 0.00000 0.00343 0.00222 1.19890 D19 -3.03664 0.00001 0.00000 -0.00007 -0.00056 -3.03720 D20 -0.07254 0.00001 0.00000 -0.21936 -0.21846 -0.29100 D21 3.07435 0.00000 0.00000 -0.23802 -0.23749 2.83685 D22 3.05124 0.00001 0.00000 -0.24993 -0.24920 2.80205 D23 -0.08506 0.00000 0.00000 -0.26859 -0.26823 -0.35329 D24 3.11147 0.00000 0.00000 -0.03259 -0.03282 3.07864 D25 -0.02701 0.00000 0.00000 -0.02679 -0.02701 -0.05402 D26 -0.01141 0.00000 0.00000 -0.00044 -0.00022 -0.01162 D27 3.13331 0.00000 0.00000 0.00536 0.00559 3.13890 D28 -0.41315 0.00000 0.00000 0.17449 0.17432 -0.23883 D29 3.09092 -0.00001 0.00000 0.15278 0.15217 -3.04009 D30 2.72327 0.00001 0.00000 0.19273 0.19305 2.91632 D31 -0.05585 0.00000 0.00000 0.17102 0.17091 0.11506 D32 0.00044 0.00000 0.00000 -0.00950 -0.00917 -0.00873 D33 3.12875 0.00000 0.00000 -0.00338 -0.00305 3.12570 D34 -3.13554 0.00000 0.00000 -0.02924 -0.02957 3.11807 D35 -0.00723 0.00000 0.00000 -0.02312 -0.02345 -0.03068 D36 0.46925 -0.00001 0.00000 -0.04081 -0.04210 0.42715 D37 -2.80839 -0.00001 0.00000 -0.04570 -0.04633 -2.85472 D38 -3.04717 0.00000 0.00000 -0.01700 -0.01791 -3.06508 D39 -0.04163 0.00000 0.00000 -0.02188 -0.02214 -0.06377 D40 1.85533 0.00004 0.00000 -0.02474 -0.02474 1.83059 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.575159 0.001800 NO RMS Displacement 0.165714 0.001200 NO Predicted change in Energy=-1.270500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118602 -1.649271 1.068678 2 6 0 -0.649787 -1.521912 -0.083010 3 6 0 -1.578798 -0.363250 -0.198873 4 6 0 -1.042451 0.920021 0.322738 5 6 0 0.132487 0.776751 1.204256 6 6 0 0.496520 -0.459663 1.726265 7 1 0 0.555508 -2.599334 1.357033 8 1 0 -0.806902 -2.351088 -0.776351 9 1 0 0.492489 1.688656 1.683666 10 1 0 1.185662 -0.514478 2.572515 11 16 0 1.443045 0.453183 -0.620313 12 8 0 0.721729 -0.717732 -1.162784 13 8 0 2.774575 0.490638 -0.093831 14 6 0 -1.562016 2.117694 0.013792 15 1 0 -2.406654 2.251380 -0.644284 16 1 0 -1.181172 3.049023 0.403980 17 6 0 -2.814602 -0.521134 -0.689340 18 1 0 -3.542202 0.277274 -0.740081 19 1 0 -3.190893 -1.461025 -1.068009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390334 0.000000 3 C 2.478245 1.489625 0.000000 4 C 2.916459 2.506363 1.485440 0.000000 5 C 2.429847 2.748246 2.489351 1.475832 0.000000 6 C 1.410819 2.390789 2.832384 2.498369 1.390587 7 H 1.084738 2.165017 3.460661 4.001137 3.405912 8 H 2.180192 1.092218 2.209254 3.458849 3.819507 9 H 3.414639 3.838449 3.470519 2.190654 1.091333 10 H 2.165156 3.381658 3.917359 3.476172 2.156057 11 S 3.004522 2.927395 3.158435 2.699069 2.269649 12 O 2.492178 1.921893 2.519366 2.828664 2.860693 13 O 3.603447 3.971994 4.437569 3.863624 2.957620 14 C 4.257614 3.753434 2.490099 1.341572 2.467118 15 H 4.952396 4.199922 2.778494 2.137451 3.469707 16 H 4.919878 4.627416 3.487858 2.135063 2.743969 17 C 3.600972 2.460816 1.338916 2.498349 3.735712 18 H 4.514938 3.469132 2.134978 2.791319 4.187274 19 H 3.943808 2.726013 2.135265 3.495620 4.606048 6 7 8 9 10 6 C 0.000000 7 H 2.172097 0.000000 8 H 3.396982 2.543445 0.000000 9 H 2.148745 4.300875 4.905062 0.000000 10 H 1.092730 2.494217 4.307941 2.474740 0.000000 11 S 2.689912 3.743726 3.598687 2.781774 3.346157 12 O 2.909283 3.149212 2.270219 3.734372 3.769484 13 O 3.066815 4.071510 4.622577 3.130920 3.262561 14 C 3.716571 5.342149 4.600493 2.682078 4.585316 15 H 4.625762 6.025703 4.874357 3.760457 5.559001 16 H 4.107793 5.985675 5.540258 2.507854 4.796143 17 C 4.099080 4.456926 2.717933 4.631542 5.161574 18 H 4.789281 5.428074 3.793609 4.913785 5.826908 19 H 4.733678 4.605659 2.561384 5.573106 5.770927 11 12 13 14 15 11 S 0.000000 12 O 1.478382 0.000000 13 O 1.432326 2.610938 0.000000 14 C 3.493290 3.826155 4.633024 0.000000 15 H 4.249031 4.344104 5.499849 1.079050 0.000000 16 H 3.830676 4.501580 4.737203 1.079196 1.799138 17 C 4.368251 3.573294 5.711148 3.004460 2.802728 18 H 4.989787 4.398843 6.353332 2.806529 2.279417 19 H 5.033687 3.983726 6.351757 4.078083 3.817921 16 17 18 19 16 H 0.000000 17 C 4.075471 0.000000 18 H 3.816534 1.081403 0.000000 19 H 5.152307 1.080916 1.803507 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115231 -1.714206 0.953933 2 6 0 -0.706870 -1.515294 -0.149522 3 6 0 -1.607430 -0.328831 -0.166280 4 6 0 -1.009147 0.915328 0.382044 5 6 0 0.204613 0.702092 1.194077 6 6 0 0.559625 -0.565574 1.642096 7 1 0 0.539200 -2.687305 1.177504 8 1 0 -0.922460 -2.308115 -0.869170 9 1 0 0.614197 1.581867 1.693320 10 1 0 1.289119 -0.676257 2.448104 11 16 0 1.410929 0.426857 -0.708646 12 8 0 0.630107 -0.699349 -1.263254 13 8 0 2.768056 0.405982 -0.251120 14 6 0 -1.509679 2.138777 0.153014 15 1 0 -2.382597 2.323813 -0.453719 16 1 0 -1.083280 3.041416 0.563000 17 6 0 -2.870565 -0.432331 -0.598103 18 1 0 -3.576931 0.386201 -0.576065 19 1 0 -3.292076 -1.344156 -0.997206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6200513 0.9557219 0.8478364 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 348.6088376649 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\Transition States\Ex 3\Alt DA-endo\opt-ts-alt-da-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999082 -0.039944 -0.004126 0.014915 Ang= -4.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.746720729143E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0002 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 0.001185242 0.002295375 0.002374201 2 6 0.002081630 -0.000343792 -0.006065277 3 6 -0.000719825 -0.000565761 -0.001618558 4 6 -0.002886763 0.001030025 0.001691654 5 6 0.002636066 0.000881401 -0.001313359 6 6 -0.001021190 -0.004047112 0.003517658 7 1 -0.000949053 -0.000241173 0.000584698 8 1 -0.000332390 -0.001115832 0.001702231 9 1 0.000391148 0.000597034 -0.000043852 10 1 -0.000305563 0.000051900 0.000281285 11 16 0.003258787 0.002260909 -0.003071654 12 8 -0.003760942 -0.000622919 0.001760524 13 8 -0.000071898 0.000124890 -0.000069240 14 6 0.000012129 -0.000698585 0.000573317 15 1 -0.000138797 -0.000160128 0.000045995 16 1 -0.000011998 0.000055598 0.000009059 17 6 0.000463876 0.000438668 -0.000302985 18 1 0.000153802 0.000082544 -0.000120873 19 1 0.000015739 -0.000023039 0.000065178 ------------------------------------------------------------------- Cartesian Forces: Max 0.006065277 RMS 0.001670125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012554181 RMS 0.001846234 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06017 0.00204 0.00824 0.01070 0.01310 Eigenvalues --- 0.01681 0.01797 0.01925 0.01947 0.02090 Eigenvalues --- 0.02432 0.02867 0.04198 0.04416 0.04583 Eigenvalues --- 0.05143 0.06883 0.07807 0.08528 0.08576 Eigenvalues --- 0.08808 0.10182 0.10503 0.10695 0.10805 Eigenvalues --- 0.10960 0.13818 0.14359 0.14825 0.15565 Eigenvalues --- 0.17921 0.19867 0.25994 0.26280 0.26852 Eigenvalues --- 0.26934 0.27201 0.27935 0.27947 0.28098 Eigenvalues --- 0.29132 0.36943 0.37944 0.39004 0.45802 Eigenvalues --- 0.49768 0.57066 0.59515 0.71853 0.75563 Eigenvalues --- 0.77051 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R14 D1 1 -0.77943 0.19755 -0.19126 0.17957 -0.17662 D37 D11 D30 D4 R2 1 0.16662 0.16527 -0.15861 -0.14757 -0.14135 RFO step: Lambda0=2.714142012D-05 Lambda=-1.66538197D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09625002 RMS(Int)= 0.00190057 Iteration 2 RMS(Cart)= 0.00357548 RMS(Int)= 0.00045882 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00045882 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62735 0.00326 0.00000 -0.00290 -0.00265 2.62470 R2 2.66606 -0.00166 0.00000 0.00225 0.00269 2.66875 R3 2.04986 -0.00002 0.00000 0.00105 0.00105 2.05091 R4 2.81498 0.00036 0.00000 -0.00066 -0.00087 2.81411 R5 2.06399 -0.00019 0.00000 -0.00195 -0.00195 2.06204 R6 3.63185 0.00110 0.00000 0.03303 0.03303 3.66489 R7 2.80708 0.00114 0.00000 0.00547 0.00504 2.81211 R8 2.53018 -0.00051 0.00000 0.00071 0.00071 2.53089 R9 2.78892 0.00265 0.00000 0.00393 0.00375 2.79267 R10 2.53520 -0.00081 0.00000 -0.00061 -0.00061 2.53459 R11 2.62783 0.00218 0.00000 -0.00560 -0.00542 2.62241 R12 2.06232 0.00061 0.00000 0.00021 0.00021 2.06253 R13 2.06496 0.00002 0.00000 -0.00143 -0.00143 2.06353 R14 2.79374 0.00229 0.00000 -0.01234 -0.01234 2.78139 R15 2.70670 -0.00009 0.00000 -0.00625 -0.00625 2.70045 R16 2.03911 0.00006 0.00000 0.00046 0.00046 2.03957 R17 2.03938 0.00005 0.00000 0.00002 0.00002 2.03940 R18 2.04356 -0.00004 0.00000 -0.00039 -0.00039 2.04317 R19 2.04264 -0.00001 0.00000 -0.00025 -0.00025 2.04239 A1 2.04531 0.00219 0.00000 0.01492 0.01449 2.05980 A2 2.12120 -0.00111 0.00000 -0.00596 -0.00588 2.11532 A3 2.10217 -0.00094 0.00000 -0.00521 -0.00509 2.09708 A4 2.07185 -0.00160 0.00000 0.00649 0.00563 2.07748 A5 2.13625 -0.00072 0.00000 -0.01596 -0.01578 2.12047 A6 1.68034 0.00528 0.00000 0.02011 0.02037 1.70071 A7 2.03914 0.00174 0.00000 0.00801 0.00868 2.04782 A8 1.64676 -0.00150 0.00000 -0.04473 -0.04473 1.60203 A9 1.63450 -0.00190 0.00000 0.02783 0.02800 1.66251 A10 2.00365 -0.00026 0.00000 0.00896 0.00689 2.01055 A11 2.10877 0.00067 0.00000 -0.00232 -0.00131 2.10746 A12 2.16973 -0.00044 0.00000 -0.00628 -0.00526 2.16448 A13 1.99691 0.00059 0.00000 0.01341 0.01142 2.00833 A14 2.15380 -0.00063 0.00000 -0.00421 -0.00322 2.15058 A15 2.13239 0.00004 0.00000 -0.00915 -0.00816 2.12423 A16 2.11641 -0.00077 0.00000 -0.01003 -0.01109 2.10533 A17 2.03073 0.00012 0.00000 0.00079 0.00136 2.03209 A18 2.08482 0.00029 0.00000 0.00636 0.00683 2.09166 A19 2.09974 -0.00115 0.00000 -0.00598 -0.00639 2.09335 A20 2.08014 0.00057 0.00000 0.00132 0.00156 2.08170 A21 2.09487 0.00054 0.00000 0.00520 0.00540 2.10027 A22 2.22580 0.00032 0.00000 0.02127 0.02127 2.24707 A23 2.06399 0.01255 0.00000 0.02652 0.02652 2.09051 A24 2.15819 -0.00024 0.00000 -0.00058 -0.00058 2.15761 A25 2.15375 0.00015 0.00000 0.00067 0.00067 2.15441 A26 1.97123 0.00009 0.00000 -0.00013 -0.00014 1.97109 A27 2.15453 -0.00012 0.00000 0.00050 0.00049 2.15502 A28 2.15577 0.00002 0.00000 -0.00084 -0.00084 2.15493 A29 1.97286 0.00010 0.00000 0.00038 0.00037 1.97323 D1 -0.53283 -0.00069 0.00000 0.01335 0.01374 -0.51909 D2 2.90276 0.00132 0.00000 0.01774 0.01798 2.92074 D3 1.18580 0.00027 0.00000 -0.02566 -0.02534 1.16045 D4 2.79027 -0.00146 0.00000 -0.00937 -0.00923 2.78103 D5 -0.05733 0.00055 0.00000 -0.00498 -0.00500 -0.06233 D6 -1.77430 -0.00049 0.00000 -0.04838 -0.04832 -1.82261 D7 -0.02848 -0.00051 0.00000 0.01738 0.01729 -0.01118 D8 -3.03097 -0.00021 0.00000 0.01245 0.01217 -3.01880 D9 2.93370 0.00023 0.00000 0.03973 0.03990 2.97360 D10 -0.06879 0.00052 0.00000 0.03479 0.03478 -0.03401 D11 0.69251 0.00051 0.00000 -0.09234 -0.09222 0.60029 D12 -2.40239 0.00110 0.00000 -0.10037 -0.10025 -2.50264 D13 -2.72684 -0.00176 0.00000 -0.10052 -0.10037 -2.82722 D14 0.46144 -0.00117 0.00000 -0.10855 -0.10840 0.35304 D15 -1.04576 -0.00445 0.00000 -0.09119 -0.09109 -1.13685 D16 2.14252 -0.00386 0.00000 -0.09922 -0.09911 2.04341 D17 -0.88745 -0.00028 0.00000 -0.00165 -0.00084 -0.88829 D18 1.19890 -0.00136 0.00000 0.00038 -0.00003 1.19887 D19 -3.03720 0.00000 0.00000 0.00679 0.00638 -3.03082 D20 -0.29100 -0.00041 0.00000 0.12297 0.12330 -0.16769 D21 2.83685 -0.00008 0.00000 0.12703 0.12724 2.96409 D22 2.80205 -0.00099 0.00000 0.13146 0.13176 2.93381 D23 -0.35329 -0.00066 0.00000 0.13552 0.13570 -0.21759 D24 3.07864 -0.00016 0.00000 0.01539 0.01531 3.09396 D25 -0.05402 -0.00027 0.00000 0.00980 0.00972 -0.04430 D26 -0.01162 0.00047 0.00000 0.00613 0.00620 -0.00542 D27 3.13890 0.00037 0.00000 0.00053 0.00061 3.13951 D28 -0.23883 -0.00113 0.00000 -0.09889 -0.09884 -0.33767 D29 -3.04009 -0.00007 0.00000 -0.09103 -0.09119 -3.13128 D30 2.91632 -0.00145 0.00000 -0.10294 -0.10275 2.81357 D31 0.11506 -0.00039 0.00000 -0.09508 -0.09510 0.01996 D32 -0.00873 -0.00007 0.00000 0.01097 0.01107 0.00234 D33 3.12570 -0.00019 0.00000 0.00446 0.00457 3.13027 D34 3.11807 0.00029 0.00000 0.01552 0.01542 3.13349 D35 -0.03068 0.00017 0.00000 0.00901 0.00891 -0.02177 D36 0.42715 0.00135 0.00000 0.02488 0.02443 0.45159 D37 -2.85472 0.00106 0.00000 0.02954 0.02929 -2.82543 D38 -3.06508 0.00022 0.00000 0.01559 0.01533 -3.04975 D39 -0.06377 -0.00008 0.00000 0.02025 0.02019 -0.04358 D40 1.83059 0.00014 0.00000 0.01701 0.01701 1.84759 Item Value Threshold Converged? Maximum Force 0.012554 0.000450 NO RMS Force 0.001846 0.000300 NO Maximum Displacement 0.326019 0.001800 NO RMS Displacement 0.096548 0.001200 NO Predicted change in Energy=-9.689880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097839 -1.638733 1.126083 2 6 0 -0.668260 -1.543479 -0.028535 3 6 0 -1.560359 -0.364791 -0.208692 4 6 0 -1.043191 0.912769 0.352412 5 6 0 0.164677 0.783529 1.194014 6 6 0 0.513033 -0.440436 1.747476 7 1 0 0.493801 -2.592104 1.460992 8 1 0 -0.848742 -2.410487 -0.666039 9 1 0 0.557265 1.706087 1.625308 10 1 0 1.209991 -0.487875 2.586763 11 16 0 1.434216 0.423593 -0.716278 12 8 0 0.692721 -0.764312 -1.169502 13 8 0 2.782554 0.512782 -0.251387 14 6 0 -1.611506 2.103850 0.113050 15 1 0 -2.488691 2.234663 -0.502017 16 1 0 -1.245471 3.031202 0.526230 17 6 0 -2.756250 -0.494794 -0.797454 18 1 0 -3.456113 0.321245 -0.912603 19 1 0 -3.122373 -1.426973 -1.203771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388929 0.000000 3 C 2.480761 1.489162 0.000000 4 C 2.900117 2.513731 1.488105 0.000000 5 C 2.424136 2.757422 2.502393 1.477817 0.000000 6 C 1.412244 2.401327 2.851538 2.489819 1.387718 7 H 1.085295 2.160715 3.459529 3.984398 3.402131 8 H 2.168714 1.091186 2.213693 3.481247 3.832565 9 H 3.412935 3.846660 3.483737 2.193418 1.091446 10 H 2.166782 3.388496 3.937582 3.468567 2.156130 11 S 3.071381 2.960196 3.137940 2.742068 2.321744 12 O 2.527490 1.939374 2.481762 2.853456 2.874169 13 O 3.705960 4.023181 4.430898 3.893699 3.002627 14 C 4.237336 3.769982 2.490044 1.341249 2.463038 15 H 4.933968 4.220487 2.775788 2.137036 3.467373 16 H 4.896182 4.644205 3.488844 2.135156 2.736145 17 C 3.626901 2.459812 1.339289 2.497597 3.759237 18 H 4.541842 3.468558 2.135420 2.787894 4.214458 19 H 3.980305 2.723495 2.135018 3.495582 4.630377 6 7 8 9 10 6 C 0.000000 7 H 2.170741 0.000000 8 H 3.400086 2.521839 0.000000 9 H 2.150452 4.301799 4.916636 0.000000 10 H 1.091972 2.491599 4.302969 2.482724 0.000000 11 S 2.768610 3.836575 3.639564 2.810135 3.433821 12 O 2.940398 3.209344 2.310730 3.732584 3.801777 13 O 3.170931 4.220302 4.680144 3.146089 3.395492 14 C 3.695727 5.319891 4.644138 2.673706 4.560387 15 H 4.607246 6.003860 4.928869 3.752699 5.534710 16 H 4.078731 5.959900 5.584879 2.492741 4.760146 17 C 4.143408 4.479075 2.706609 4.657578 5.213831 18 H 4.838419 5.451914 3.784380 4.946310 5.888358 19 H 4.785320 4.640604 2.534926 5.599955 5.832618 11 12 13 14 15 11 S 0.000000 12 O 1.471851 0.000000 13 O 1.429019 2.615590 0.000000 14 C 3.575957 3.896249 4.687438 0.000000 15 H 4.326093 4.422756 5.551010 1.079293 0.000000 16 H 3.940073 4.586723 4.813742 1.079204 1.799267 17 C 4.290690 3.479433 5.656125 2.982013 2.758406 18 H 4.895337 4.296190 6.276532 2.762647 2.183038 19 H 4.942139 3.872368 6.287913 4.059981 3.781744 16 17 18 19 16 H 0.000000 17 C 4.057985 0.000000 18 H 3.781672 1.081197 0.000000 19 H 5.137216 1.080786 1.803449 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083292 -1.687951 1.057028 2 6 0 -0.708212 -1.539646 -0.074629 3 6 0 -1.580135 -0.338384 -0.194311 4 6 0 -1.023670 0.909577 0.395093 5 6 0 0.201173 0.728973 1.201991 6 6 0 0.537665 -0.519183 1.706611 7 1 0 0.467640 -2.659435 1.350900 8 1 0 -0.921614 -2.381441 -0.735332 9 1 0 0.622756 1.628922 1.653228 10 1 0 1.253465 -0.607948 2.526461 11 16 0 1.416854 0.407427 -0.749732 12 8 0 0.640594 -0.750105 -1.222898 13 8 0 2.777508 0.454765 -0.315598 14 6 0 -1.573138 2.118825 0.208670 15 1 0 -2.461989 2.287041 -0.379990 16 1 0 -1.178432 3.024683 0.642619 17 6 0 -2.792226 -0.425409 -0.757302 18 1 0 -3.477849 0.407555 -0.828562 19 1 0 -3.186954 -1.336314 -1.184549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5692178 0.9432703 0.8527472 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 347.6949921505 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\Transition States\Ex 3\Alt DA-endo\opt-ts-alt-da-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.009526 0.005036 -0.003296 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.657482405461E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 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 -0.000205796 -0.000331176 -0.000788175 2 6 -0.000082913 0.000211277 0.000830259 3 6 0.000081402 -0.000070301 0.000278753 4 6 0.000646682 -0.000364052 0.000098771 5 6 -0.000166333 -0.000402088 0.000075817 6 6 0.000052556 0.001143781 -0.000272659 7 1 -0.000079376 -0.000025068 0.000028463 8 1 0.000032307 -0.000001193 0.000053211 9 1 0.000224699 -0.000036847 -0.000314965 10 1 0.000040672 0.000015302 -0.000022588 11 16 -0.000680943 -0.000941440 0.000384163 12 8 0.000706624 0.000664296 -0.000248873 13 8 -0.000311297 -0.000017907 0.000057648 14 6 -0.000337499 0.000136662 0.000360021 15 1 0.000002049 0.000037343 0.000029592 16 1 0.000000288 -0.000004204 -0.000013881 17 6 0.000115743 -0.000001867 -0.000520845 18 1 -0.000025359 -0.000015942 -0.000008088 19 1 -0.000013505 0.000003424 -0.000006622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143781 RMS 0.000351951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002756773 RMS 0.000396369 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05079 0.00093 0.00818 0.01069 0.01266 Eigenvalues --- 0.01676 0.01801 0.01924 0.01946 0.02105 Eigenvalues --- 0.02454 0.02876 0.04139 0.04416 0.04565 Eigenvalues --- 0.05163 0.06925 0.07816 0.08528 0.08577 Eigenvalues --- 0.08809 0.10183 0.10501 0.10697 0.10805 Eigenvalues --- 0.10955 0.13837 0.14421 0.14848 0.15605 Eigenvalues --- 0.17934 0.19982 0.26003 0.26285 0.26852 Eigenvalues --- 0.26934 0.27213 0.27938 0.27947 0.28099 Eigenvalues --- 0.29193 0.36961 0.37958 0.39062 0.45831 Eigenvalues --- 0.49870 0.57173 0.59696 0.72403 0.75578 Eigenvalues --- 0.77072 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 R14 1 -0.78578 0.19358 -0.19144 -0.17804 0.17667 D11 D37 D30 D4 R2 1 0.16399 0.16030 -0.15728 -0.14217 -0.13712 RFO step: Lambda0=6.727441104D-10 Lambda=-5.63664387D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12575393 RMS(Int)= 0.00470079 Iteration 2 RMS(Cart)= 0.00811339 RMS(Int)= 0.00081279 Iteration 3 RMS(Cart)= 0.00004005 RMS(Int)= 0.00081248 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62470 -0.00065 0.00000 -0.00341 -0.00297 2.62173 R2 2.66875 0.00053 0.00000 0.00085 0.00163 2.67038 R3 2.05091 0.00000 0.00000 0.00042 0.00042 2.05133 R4 2.81411 -0.00021 0.00000 -0.00337 -0.00362 2.81049 R5 2.06204 -0.00004 0.00000 0.00143 0.00143 2.06348 R6 3.66489 -0.00043 0.00000 0.02615 0.02615 3.69104 R7 2.81211 0.00003 0.00000 -0.00057 -0.00135 2.81077 R8 2.53089 0.00017 0.00000 0.00234 0.00234 2.53323 R9 2.79267 -0.00045 0.00000 -0.00119 -0.00161 2.79106 R10 2.53459 0.00023 0.00000 0.00114 0.00114 2.53573 R11 2.62241 -0.00072 0.00000 0.00049 0.00080 2.62320 R12 2.06253 -0.00007 0.00000 0.00122 0.00122 2.06376 R13 2.06353 0.00001 0.00000 0.00033 0.00033 2.06386 R14 2.78139 -0.00114 0.00000 -0.00332 -0.00332 2.77808 R15 2.70045 -0.00028 0.00000 0.00355 0.00355 2.70401 R16 2.03957 -0.00001 0.00000 -0.00017 -0.00017 2.03939 R17 2.03940 -0.00001 0.00000 0.00032 0.00032 2.03972 R18 2.04317 0.00001 0.00000 -0.00006 -0.00006 2.04310 R19 2.04239 0.00000 0.00000 0.00026 0.00026 2.04265 A1 2.05980 -0.00018 0.00000 -0.00068 -0.00134 2.05846 A2 2.11532 0.00006 0.00000 -0.00053 -0.00020 2.11513 A3 2.09708 0.00010 0.00000 0.00102 0.00140 2.09847 A4 2.07748 0.00019 0.00000 0.02034 0.01873 2.09621 A5 2.12047 -0.00004 0.00000 -0.00807 -0.00753 2.11294 A6 1.70071 -0.00075 0.00000 -0.00358 -0.00329 1.69742 A7 2.04782 -0.00007 0.00000 -0.00402 -0.00342 2.04440 A8 1.60203 0.00004 0.00000 -0.02153 -0.02150 1.58053 A9 1.66251 0.00046 0.00000 -0.00337 -0.00353 1.65898 A10 2.01055 -0.00012 0.00000 0.00395 0.00016 2.01071 A11 2.10746 -0.00009 0.00000 -0.00480 -0.00322 2.10424 A12 2.16448 0.00022 0.00000 0.00217 0.00375 2.16823 A13 2.00833 0.00012 0.00000 0.00661 0.00272 2.01105 A14 2.15058 0.00005 0.00000 0.00327 0.00502 2.15560 A15 2.12423 -0.00017 0.00000 -0.00962 -0.00788 2.11636 A16 2.10533 -0.00002 0.00000 -0.01257 -0.01486 2.09047 A17 2.03209 0.00005 0.00000 0.00222 0.00325 2.03534 A18 2.09166 0.00001 0.00000 0.00082 0.00162 2.09327 A19 2.09335 0.00009 0.00000 -0.00407 -0.00491 2.08844 A20 2.08170 -0.00003 0.00000 0.00156 0.00204 2.08374 A21 2.10027 -0.00006 0.00000 0.00207 0.00246 2.10273 A22 2.24707 0.00007 0.00000 -0.00802 -0.00802 2.23904 A23 2.09051 -0.00276 0.00000 -0.03525 -0.03525 2.05526 A24 2.15761 0.00005 0.00000 0.00247 0.00247 2.16008 A25 2.15441 -0.00002 0.00000 -0.00126 -0.00126 2.15316 A26 1.97109 -0.00003 0.00000 -0.00120 -0.00120 1.96989 A27 2.15502 0.00003 0.00000 0.00177 0.00177 2.15680 A28 2.15493 0.00000 0.00000 -0.00072 -0.00072 2.15421 A29 1.97323 -0.00003 0.00000 -0.00105 -0.00105 1.97218 D1 -0.51909 0.00000 0.00000 0.00708 0.00771 -0.51138 D2 2.92074 -0.00030 0.00000 -0.02442 -0.02396 2.89678 D3 1.16045 -0.00035 0.00000 -0.01603 -0.01578 1.14467 D4 2.78103 0.00015 0.00000 0.00835 0.00861 2.78964 D5 -0.06233 -0.00015 0.00000 -0.02316 -0.02306 -0.08539 D6 -1.82261 -0.00020 0.00000 -0.01476 -0.01488 -1.83750 D7 -0.01118 0.00011 0.00000 0.02845 0.02837 0.01718 D8 -3.01880 0.00012 0.00000 0.03203 0.03158 -2.98722 D9 2.97360 -0.00004 0.00000 0.02705 0.02733 3.00093 D10 -0.03401 -0.00003 0.00000 0.03063 0.03054 -0.00347 D11 0.60029 -0.00026 0.00000 -0.11455 -0.11467 0.48562 D12 -2.50264 -0.00037 0.00000 -0.15096 -0.15107 -2.65371 D13 -2.82722 0.00003 0.00000 -0.08527 -0.08511 -2.91233 D14 0.35304 -0.00008 0.00000 -0.12167 -0.12152 0.23152 D15 -1.13685 0.00057 0.00000 -0.10074 -0.10054 -1.23739 D16 2.04341 0.00045 0.00000 -0.13714 -0.13694 1.90647 D17 -0.88829 -0.00006 0.00000 -0.01109 -0.01041 -0.89870 D18 1.19887 0.00005 0.00000 0.00553 0.00478 1.20365 D19 -3.03082 0.00002 0.00000 -0.00139 -0.00132 -3.03214 D20 -0.16769 0.00038 0.00000 0.17356 0.17348 0.00579 D21 2.96409 0.00031 0.00000 0.20352 0.20352 -3.11557 D22 2.93381 0.00050 0.00000 0.21113 0.21122 -3.13815 D23 -0.21759 0.00042 0.00000 0.24109 0.24126 0.02367 D24 3.09396 0.00005 0.00000 0.02828 0.02826 3.12222 D25 -0.04430 0.00006 0.00000 0.02807 0.02805 -0.01624 D26 -0.00542 -0.00007 0.00000 -0.01149 -0.01147 -0.01690 D27 3.13951 -0.00006 0.00000 -0.01170 -0.01168 3.12782 D28 -0.33767 -0.00021 0.00000 -0.14207 -0.14210 -0.47977 D29 -3.13128 -0.00032 0.00000 -0.11283 -0.11310 3.03880 D30 2.81357 -0.00014 0.00000 -0.17160 -0.17148 2.64209 D31 0.01996 -0.00024 0.00000 -0.14236 -0.14248 -0.12252 D32 0.00234 0.00005 0.00000 -0.00639 -0.00632 -0.00398 D33 3.13027 0.00005 0.00000 -0.00475 -0.00469 3.12559 D34 3.13349 -0.00002 0.00000 0.02560 0.02553 -3.12416 D35 -0.02177 -0.00003 0.00000 0.02724 0.02717 0.00540 D36 0.45159 -0.00004 0.00000 0.03714 0.03632 0.48791 D37 -2.82543 -0.00005 0.00000 0.03347 0.03303 -2.79239 D38 -3.04975 0.00008 0.00000 0.00706 0.00652 -3.04323 D39 -0.04358 0.00007 0.00000 0.00339 0.00324 -0.04035 D40 1.84759 -0.00032 0.00000 -0.00921 -0.00921 1.83838 Item Value Threshold Converged? Maximum Force 0.002757 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.451753 0.001800 NO RMS Displacement 0.130370 0.001200 NO Predicted change in Energy=-3.819016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083744 -1.606982 1.180401 2 6 0 -0.703121 -1.547937 0.039297 3 6 0 -1.552083 -0.354757 -0.220483 4 6 0 -1.053539 0.917435 0.367157 5 6 0 0.215153 0.810387 1.115751 6 6 0 0.559672 -0.390832 1.720160 7 1 0 0.449672 -2.554862 1.562462 8 1 0 -0.909820 -2.443982 -0.549533 9 1 0 0.653450 1.745104 1.471939 10 1 0 1.295815 -0.414062 2.526595 11 16 0 1.413095 0.335816 -0.750605 12 8 0 0.667530 -0.859723 -1.170132 13 8 0 2.758394 0.418483 -0.270180 14 6 0 -1.702359 2.087122 0.260261 15 1 0 -2.638454 2.208121 -0.262959 16 1 0 -1.345684 3.006168 0.699794 17 6 0 -2.680263 -0.463649 -0.936281 18 1 0 -3.341872 0.366916 -1.139625 19 1 0 -3.024191 -1.393031 -1.367970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387358 0.000000 3 C 2.491280 1.487246 0.000000 4 C 2.885734 2.511642 1.487393 0.000000 5 C 2.421801 2.750213 2.503239 1.476967 0.000000 6 C 1.413105 2.399758 2.868259 2.478837 1.388139 7 H 1.085519 2.159366 3.467907 3.968028 3.402859 8 H 2.163426 1.091944 2.210348 3.487134 3.824873 9 H 3.412629 3.838863 3.483976 2.195311 1.092094 10 H 2.168965 3.386454 3.957332 3.457676 2.158144 11 S 3.044737 2.941231 3.090341 2.769830 2.267944 12 O 2.534602 1.953213 2.466477 2.912667 2.866910 13 O 3.655194 3.993077 4.379564 3.896920 2.922750 14 C 4.205143 3.776368 2.493285 1.341850 2.457390 15 H 4.903943 4.236135 2.783945 2.138895 3.463752 16 H 4.853391 4.646398 3.490749 2.135135 2.725929 17 C 3.664327 2.456934 1.340528 2.500515 3.770602 18 H 4.584064 3.466919 2.137517 2.794626 4.235070 19 H 4.024827 2.718779 2.135847 3.497483 4.638671 6 7 8 9 10 6 C 0.000000 7 H 2.172554 0.000000 8 H 3.395046 2.514167 0.000000 9 H 2.152354 4.305743 4.906996 0.000000 10 H 1.092146 2.495703 4.295109 2.487354 0.000000 11 S 2.713121 3.825504 3.628173 2.739134 3.363943 12 O 2.930065 3.223046 2.320141 3.710237 3.776128 13 O 3.074218 4.186831 4.661280 3.037382 3.264080 14 C 3.659009 5.279676 4.670631 2.671138 4.514559 15 H 4.573328 5.962776 4.971153 3.749786 5.489620 16 H 4.026306 5.906992 5.608470 2.486570 4.691769 17 C 4.190365 4.518117 2.684355 4.668164 5.272871 18 H 4.896387 5.496715 3.763541 4.968126 5.963157 19 H 4.835806 4.690950 2.498980 5.606962 5.898175 11 12 13 14 15 11 S 0.000000 12 O 1.470096 0.000000 13 O 1.430898 2.610638 0.000000 14 C 3.714159 4.043055 4.792081 0.000000 15 H 4.489808 4.600453 5.685844 1.079201 0.000000 16 H 4.104303 4.742865 4.947769 1.079376 1.798618 17 C 4.174830 3.379243 5.549850 2.982355 2.755624 18 H 4.770956 4.192956 6.162129 2.758042 2.157168 19 H 4.802037 3.735286 6.158328 4.063230 3.786573 16 17 18 19 16 H 0.000000 17 C 4.061708 0.000000 18 H 3.786011 1.081163 0.000000 19 H 5.142566 1.080922 1.802908 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168868 -1.475190 1.314795 2 6 0 -0.648890 -1.549760 0.196549 3 6 0 -1.546067 -0.414898 -0.148507 4 6 0 -1.077888 0.922674 0.303209 5 6 0 0.212767 0.928356 1.021268 6 6 0 0.615200 -0.198633 1.724741 7 1 0 0.577948 -2.370337 1.772742 8 1 0 -0.838873 -2.503580 -0.299914 9 1 0 0.626728 1.906361 1.275854 10 1 0 1.372346 -0.121609 2.508055 11 16 0 1.378035 0.319779 -0.826800 12 8 0 0.664710 -0.933812 -1.111161 13 8 0 2.731549 0.491495 -0.395544 14 6 0 -1.770323 2.055135 0.106669 15 1 0 -2.723359 2.095490 -0.398077 16 1 0 -1.435191 3.022713 0.448038 17 6 0 -2.687840 -0.627737 -0.817886 18 1 0 -3.383526 0.157791 -1.078427 19 1 0 -3.009667 -1.604441 -1.150857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5653954 0.9449518 0.8643267 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 348.1574456331 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\Transition States\Ex 3\Alt DA-endo\opt-ts-alt-da-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997372 0.068781 -0.004043 -0.022411 Ang= 8.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.670859193298E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 1.0002 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 0.001057831 0.001489035 0.002029683 2 6 0.000221992 -0.001108742 -0.002510628 3 6 -0.000306016 0.000080338 -0.000661067 4 6 -0.002190108 0.001362949 -0.000360836 5 6 0.000384567 0.001208913 -0.000018227 6 6 -0.000546302 -0.003761763 0.001639318 7 1 0.000131044 0.000085135 -0.000003180 8 1 -0.000430854 -0.000211435 0.000302192 9 1 -0.000352037 0.000333767 0.000616285 10 1 -0.000098935 -0.000056281 0.000051133 11 16 0.002324676 0.002719164 -0.001863485 12 8 -0.002353188 -0.001822937 0.000987315 13 8 0.001390479 0.000059366 -0.000456020 14 6 0.000446687 -0.000680151 -0.000435532 15 1 -0.000019943 -0.000148603 -0.000041646 16 1 0.000024194 0.000014937 0.000016478 17 6 0.000157999 0.000413193 0.000642774 18 1 0.000126241 0.000046436 0.000013227 19 1 0.000031674 -0.000023320 0.000052216 ------------------------------------------------------------------- Cartesian Forces: Max 0.003761763 RMS 0.001122667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012198216 RMS 0.001646779 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04939 0.00163 0.00822 0.01070 0.01263 Eigenvalues --- 0.01674 0.01800 0.01925 0.01946 0.02102 Eigenvalues --- 0.02451 0.02870 0.04138 0.04416 0.04568 Eigenvalues --- 0.05175 0.06988 0.07857 0.08528 0.08577 Eigenvalues --- 0.08814 0.10181 0.10487 0.10696 0.10804 Eigenvalues --- 0.10936 0.13850 0.14419 0.14845 0.15584 Eigenvalues --- 0.17927 0.20007 0.26002 0.26292 0.26852 Eigenvalues --- 0.26934 0.27216 0.27942 0.27946 0.28099 Eigenvalues --- 0.29342 0.36955 0.37945 0.39067 0.45832 Eigenvalues --- 0.49911 0.57202 0.59838 0.72708 0.75581 Eigenvalues --- 0.77076 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 R14 1 0.78870 -0.18954 0.18656 0.17941 -0.17613 D11 D37 D30 D4 D12 1 -0.16726 -0.15591 0.15260 0.14269 -0.13768 RFO step: Lambda0=8.118979366D-06 Lambda=-5.93122427D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03572581 RMS(Int)= 0.00035561 Iteration 2 RMS(Cart)= 0.00056921 RMS(Int)= 0.00004923 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00004923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62173 0.00210 0.00000 0.00253 0.00257 2.62429 R2 2.67038 -0.00167 0.00000 -0.00259 -0.00255 2.66784 R3 2.05133 -0.00003 0.00000 -0.00006 -0.00006 2.05128 R4 2.81049 0.00076 0.00000 0.00241 0.00241 2.81290 R5 2.06348 0.00009 0.00000 -0.00067 -0.00067 2.06281 R6 3.69104 0.00212 0.00000 -0.02174 -0.02174 3.66930 R7 2.81077 -0.00003 0.00000 0.00152 0.00147 2.81224 R8 2.53323 -0.00068 0.00000 -0.00113 -0.00113 2.53210 R9 2.79106 0.00156 0.00000 0.00204 0.00201 2.79307 R10 2.53573 -0.00089 0.00000 -0.00101 -0.00101 2.53472 R11 2.62320 0.00248 0.00000 0.00010 0.00012 2.62332 R12 2.06376 0.00035 0.00000 -0.00065 -0.00065 2.06311 R13 2.06386 -0.00003 0.00000 -0.00056 -0.00056 2.06330 R14 2.77808 0.00348 0.00000 0.00220 0.00220 2.78028 R15 2.70401 0.00116 0.00000 -0.00228 -0.00228 2.70173 R16 2.03939 0.00002 0.00000 0.00018 0.00018 2.03957 R17 2.03972 0.00003 0.00000 -0.00014 -0.00014 2.03959 R18 2.04310 -0.00004 0.00000 -0.00006 -0.00006 2.04304 R19 2.04265 -0.00001 0.00000 -0.00016 -0.00016 2.04248 A1 2.05846 0.00090 0.00000 0.00360 0.00356 2.06202 A2 2.11513 -0.00037 0.00000 -0.00177 -0.00176 2.11337 A3 2.09847 -0.00043 0.00000 -0.00142 -0.00140 2.09707 A4 2.09621 -0.00083 0.00000 -0.00603 -0.00613 2.09008 A5 2.11294 0.00019 0.00000 0.00058 0.00056 2.11350 A6 1.69742 0.00320 0.00000 0.00590 0.00590 1.70332 A7 2.04440 0.00034 0.00000 0.00180 0.00180 2.04620 A8 1.58053 0.00000 0.00000 -0.00155 -0.00154 1.57900 A9 1.65898 -0.00214 0.00000 0.00952 0.00950 1.66848 A10 2.01071 0.00051 0.00000 0.00152 0.00132 2.01203 A11 2.10424 0.00038 0.00000 0.00193 0.00202 2.10626 A12 2.16823 -0.00089 0.00000 -0.00347 -0.00337 2.16486 A13 2.01105 -0.00016 0.00000 0.00116 0.00093 2.01197 A14 2.15560 -0.00042 0.00000 -0.00336 -0.00325 2.15235 A15 2.11636 0.00057 0.00000 0.00230 0.00241 2.11877 A16 2.09047 -0.00015 0.00000 0.00360 0.00345 2.09392 A17 2.03534 -0.00010 0.00000 -0.00219 -0.00212 2.03322 A18 2.09327 0.00016 0.00000 0.00054 0.00061 2.09388 A19 2.08844 -0.00034 0.00000 0.00137 0.00131 2.08975 A20 2.08374 0.00011 0.00000 -0.00027 -0.00024 2.08350 A21 2.10273 0.00024 0.00000 -0.00071 -0.00069 2.10204 A22 2.23904 -0.00032 0.00000 0.00609 0.00609 2.24513 A23 2.05526 0.01220 0.00000 0.03113 0.03113 2.08639 A24 2.16008 -0.00020 0.00000 -0.00140 -0.00140 2.15868 A25 2.15316 0.00008 0.00000 0.00066 0.00066 2.15381 A26 1.96989 0.00012 0.00000 0.00074 0.00074 1.97064 A27 2.15680 -0.00011 0.00000 -0.00084 -0.00084 2.15595 A28 2.15421 0.00000 0.00000 0.00011 0.00011 2.15432 A29 1.97218 0.00011 0.00000 0.00073 0.00073 1.97291 D1 -0.51138 0.00001 0.00000 0.00218 0.00221 -0.50917 D2 2.89678 0.00129 0.00000 0.01802 0.01804 2.91481 D3 1.14467 0.00176 0.00000 0.00279 0.00279 1.14746 D4 2.78964 -0.00070 0.00000 -0.00061 -0.00059 2.78905 D5 -0.08539 0.00058 0.00000 0.01524 0.01523 -0.07015 D6 -1.83750 0.00105 0.00000 0.00000 -0.00001 -1.83751 D7 0.01718 -0.00025 0.00000 -0.00867 -0.00868 0.00851 D8 -2.98722 -0.00038 0.00000 -0.01174 -0.01177 -2.99898 D9 3.00093 0.00047 0.00000 -0.00595 -0.00594 2.99499 D10 -0.00347 0.00033 0.00000 -0.00902 -0.00903 -0.01250 D11 0.48562 0.00047 0.00000 0.02402 0.02401 0.50963 D12 -2.65371 0.00092 0.00000 0.03050 0.03050 -2.62321 D13 -2.91233 -0.00077 0.00000 0.00867 0.00866 -2.90367 D14 0.23152 -0.00032 0.00000 0.01515 0.01515 0.24668 D15 -1.23739 -0.00316 0.00000 0.01869 0.01868 -1.21871 D16 1.90647 -0.00271 0.00000 0.02517 0.02517 1.93164 D17 -0.89870 0.00049 0.00000 -0.00130 -0.00124 -0.89994 D18 1.20365 -0.00008 0.00000 -0.00714 -0.00717 1.19648 D19 -3.03214 0.00014 0.00000 -0.00495 -0.00498 -3.03712 D20 0.00579 -0.00089 0.00000 -0.04198 -0.04199 -0.03620 D21 -3.11557 -0.00040 0.00000 -0.04774 -0.04774 3.11987 D22 -3.13815 -0.00135 0.00000 -0.04872 -0.04872 3.09631 D23 0.02367 -0.00086 0.00000 -0.05448 -0.05447 -0.03081 D24 3.12222 -0.00019 0.00000 -0.00361 -0.00361 3.11862 D25 -0.01624 -0.00022 0.00000 -0.00362 -0.00362 -0.01986 D26 -0.01690 0.00030 0.00000 0.00347 0.00347 -0.01343 D27 3.12782 0.00027 0.00000 0.00347 0.00346 3.13128 D28 -0.47977 0.00048 0.00000 0.03614 0.03613 -0.44364 D29 3.03880 0.00074 0.00000 0.03056 0.03054 3.06935 D30 2.64209 -0.00001 0.00000 0.04169 0.04169 2.68378 D31 -0.12252 0.00025 0.00000 0.03611 0.03611 -0.08642 D32 -0.00398 -0.00026 0.00000 0.00176 0.00176 -0.00222 D33 3.12559 -0.00026 0.00000 0.00117 0.00117 3.12675 D34 -3.12416 0.00027 0.00000 -0.00431 -0.00431 -3.12848 D35 0.00540 0.00026 0.00000 -0.00491 -0.00491 0.00049 D36 0.48791 0.00010 0.00000 -0.00954 -0.00959 0.47832 D37 -2.79239 0.00022 0.00000 -0.00640 -0.00642 -2.79882 D38 -3.04323 -0.00023 0.00000 -0.00434 -0.00437 -3.04760 D39 -0.04035 -0.00010 0.00000 -0.00119 -0.00121 -0.04155 D40 1.83838 0.00189 0.00000 0.03210 0.03210 1.87048 Item Value Threshold Converged? Maximum Force 0.012198 0.000450 NO RMS Force 0.001647 0.000300 NO Maximum Displacement 0.128480 0.001800 NO RMS Displacement 0.035678 0.001200 NO Predicted change in Energy=-2.988142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084170 -1.617012 1.176857 2 6 0 -0.693643 -1.551010 0.028300 3 6 0 -1.550339 -0.358529 -0.216155 4 6 0 -1.049622 0.914576 0.369626 5 6 0 0.200706 0.801637 1.149685 6 6 0 0.542227 -0.406820 1.741376 7 1 0 0.455057 -2.566960 1.548778 8 1 0 -0.898126 -2.443425 -0.566136 9 1 0 0.623606 1.733688 1.529629 10 1 0 1.262414 -0.437161 2.561464 11 16 0 1.419476 0.361292 -0.765272 12 8 0 0.665447 -0.838367 -1.161345 13 8 0 2.780328 0.459707 -0.338169 14 6 0 -1.680727 2.089555 0.227310 15 1 0 -2.600739 2.211986 -0.323566 16 1 0 -1.325861 3.011212 0.662644 17 6 0 -2.690920 -0.466948 -0.910945 18 1 0 -3.357476 0.363467 -1.097908 19 1 0 -3.040839 -1.395155 -1.340125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388716 0.000000 3 C 2.489152 1.488521 0.000000 4 C 2.888951 2.514426 1.488171 0.000000 5 C 2.421607 2.755415 2.505527 1.478029 0.000000 6 C 1.411759 2.402327 2.865849 2.482291 1.388202 7 H 1.085488 2.159519 3.466088 3.971845 3.401679 8 H 2.164691 1.091591 2.212387 3.489236 3.831697 9 H 3.412130 3.844265 3.485853 2.194595 1.091751 10 H 2.167359 3.388767 3.953850 3.460760 2.157537 11 S 3.077108 2.958365 3.104750 2.773187 2.312221 12 O 2.532066 1.941710 2.456285 2.891046 2.871664 13 O 3.725229 4.030602 4.408976 3.921275 2.997511 14 C 4.213684 3.777254 2.491341 1.341314 2.459532 15 H 4.911337 4.233316 2.778926 2.137698 3.465206 16 H 4.865496 4.649297 3.489675 2.134959 2.729439 17 C 3.658235 2.458960 1.339931 2.498466 3.770545 18 H 4.576219 3.468368 2.136472 2.789904 4.231351 19 H 4.018718 2.721434 2.135297 3.496148 4.640330 6 7 8 9 10 6 C 0.000000 7 H 2.170461 0.000000 8 H 3.398086 2.513807 0.000000 9 H 2.152495 4.303993 4.914893 0.000000 10 H 1.091849 2.492670 4.298245 2.487035 0.000000 11 S 2.764570 3.854814 3.643813 2.789883 3.424816 12 O 2.937211 3.221345 2.318457 3.722708 3.791654 13 O 3.175606 4.257718 4.691606 3.124603 3.393568 14 C 3.669578 5.290651 4.667968 2.670698 4.527101 15 H 4.582616 5.973432 4.962921 3.749601 5.501394 16 H 4.041826 5.922238 5.607666 2.486795 4.711259 17 C 4.182303 4.511924 2.690625 4.667471 5.261878 18 H 4.884932 5.488876 3.769593 4.962910 5.947722 19 H 4.828127 4.684034 2.507817 5.608325 5.887116 11 12 13 14 15 11 S 0.000000 12 O 1.471263 0.000000 13 O 1.429692 2.614447 0.000000 14 C 3.685563 4.000703 4.783009 0.000000 15 H 4.447731 4.546922 5.659203 1.079295 0.000000 16 H 4.074052 4.702287 4.936860 1.079304 1.799080 17 C 4.195541 3.386127 5.578649 2.975202 2.744055 18 H 4.788521 4.199088 6.185395 2.747193 2.142260 19 H 4.828040 3.752137 6.191156 4.055856 3.773401 16 17 18 19 16 H 0.000000 17 C 4.054278 0.000000 18 H 3.773269 1.081130 0.000000 19 H 5.135008 1.080836 1.803242 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122001 -1.561907 1.239263 2 6 0 -0.670351 -1.556359 0.098789 3 6 0 -1.550546 -0.389624 -0.183487 4 6 0 -1.065234 0.914785 0.343433 5 6 0 0.195997 0.855209 1.111753 6 6 0 0.565509 -0.321946 1.748047 7 1 0 0.513769 -2.489344 1.645049 8 1 0 -0.866238 -2.475790 -0.456051 9 1 0 0.607029 1.809121 1.447944 10 1 0 1.295748 -0.306346 2.559615 11 16 0 1.399570 0.357244 -0.798694 12 8 0 0.661960 -0.870286 -1.135914 13 8 0 2.763445 0.496179 -0.393033 14 6 0 -1.718377 2.072058 0.161095 15 1 0 -2.646825 2.156135 -0.382773 16 1 0 -1.374529 3.016710 0.553902 17 6 0 -2.697186 -0.545822 -0.858937 18 1 0 -3.380288 0.264792 -1.071347 19 1 0 -3.035901 -1.496681 -1.245390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5500759 0.9382512 0.8604326 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 347.5973172892 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\Transition States\Ex 3\Alt DA-endo\opt-ts-alt-da-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999596 -0.027083 0.005253 0.006847 Ang= -3.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.648279781166E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0002 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 -0.000181557 -0.000400508 -0.000246426 2 6 -0.000059423 0.000069114 0.000396212 3 6 0.000223507 0.000081968 -0.000020658 4 6 0.000072126 -0.000100580 0.000023662 5 6 0.000018162 -0.000269172 0.000263564 6 6 0.000285470 0.000740740 -0.000565124 7 1 0.000062187 0.000003691 -0.000025852 8 1 -0.000063203 0.000050193 -0.000053338 9 1 0.000041193 -0.000151013 -0.000135656 10 1 0.000034490 -0.000011990 -0.000049103 11 16 -0.000329962 -0.000189741 0.000553850 12 8 0.000490306 0.000074117 -0.000328087 13 8 -0.000584907 0.000024141 0.000259843 14 6 0.000139858 0.000129154 -0.000224796 15 1 -0.000011163 -0.000000670 0.000007465 16 1 -0.000000382 -0.000002165 -0.000004181 17 6 -0.000136547 -0.000055926 0.000151990 18 1 -0.000001768 0.000004265 -0.000004782 19 1 0.000001614 0.000004381 0.000001417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740740 RMS 0.000229111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003980931 RMS 0.000527168 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05417 -0.00634 0.00801 0.01068 0.01209 Eigenvalues --- 0.01672 0.01800 0.01923 0.01947 0.02092 Eigenvalues --- 0.02443 0.02871 0.04153 0.04416 0.04575 Eigenvalues --- 0.05324 0.07040 0.07900 0.08528 0.08577 Eigenvalues --- 0.08832 0.10190 0.10492 0.10696 0.10805 Eigenvalues --- 0.10940 0.13854 0.14422 0.14853 0.15598 Eigenvalues --- 0.17930 0.20067 0.26004 0.26318 0.26852 Eigenvalues --- 0.26935 0.27238 0.27945 0.27957 0.28100 Eigenvalues --- 0.29974 0.36968 0.37953 0.39099 0.45870 Eigenvalues --- 0.50046 0.57334 0.60352 0.73941 0.75616 Eigenvalues --- 0.77153 Eigenvectors required to have negative eigenvalues: R6 D36 D11 D1 R14 1 -0.78637 0.18339 0.18272 -0.17997 0.17662 D28 D12 D37 D4 R2 1 -0.16541 0.15770 0.15160 -0.14248 -0.13639 RFO step: Lambda0=3.553211159D-06 Lambda=-6.39858700D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15713834 RMS(Int)= 0.01252142 Iteration 2 RMS(Cart)= 0.02363384 RMS(Int)= 0.00117533 Iteration 3 RMS(Cart)= 0.00033045 RMS(Int)= 0.00116227 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00116227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62429 -0.00033 0.00000 -0.00739 -0.00668 2.61761 R2 2.66784 0.00026 0.00000 0.00921 0.01022 2.67806 R3 2.05128 0.00001 0.00000 -0.00054 -0.00054 2.05073 R4 2.81290 -0.00006 0.00000 0.00027 0.00007 2.81297 R5 2.06281 0.00000 0.00000 -0.00129 -0.00129 2.06152 R6 3.66930 -0.00063 0.00000 0.04983 0.04983 3.71913 R7 2.81224 -0.00006 0.00000 -0.00117 -0.00217 2.81006 R8 2.53210 0.00004 0.00000 -0.00073 -0.00073 2.53137 R9 2.79307 -0.00011 0.00000 -0.00120 -0.00188 2.79119 R10 2.53472 0.00007 0.00000 0.00051 0.00051 2.53523 R11 2.62332 -0.00052 0.00000 -0.00786 -0.00758 2.61574 R12 2.06311 -0.00016 0.00000 -0.00129 -0.00129 2.06182 R13 2.06330 -0.00001 0.00000 0.00089 0.00089 2.06418 R14 2.78028 -0.00038 0.00000 -0.00604 -0.00604 2.77425 R15 2.70173 -0.00048 0.00000 -0.00395 -0.00395 2.69778 R16 2.03957 0.00001 0.00000 0.00017 0.00017 2.03974 R17 2.03959 0.00000 0.00000 -0.00022 -0.00022 2.03937 R18 2.04304 0.00001 0.00000 0.00041 0.00041 2.04345 R19 2.04248 0.00000 0.00000 -0.00007 -0.00007 2.04241 A1 2.06202 -0.00028 0.00000 -0.00670 -0.00755 2.05446 A2 2.11337 0.00017 0.00000 0.00676 0.00720 2.12057 A3 2.09707 0.00008 0.00000 -0.00066 -0.00017 2.09690 A4 2.09008 0.00030 0.00000 -0.01154 -0.01346 2.07661 A5 2.11350 -0.00011 0.00000 0.01008 0.01086 2.12436 A6 1.70332 -0.00098 0.00000 -0.03273 -0.03225 1.67107 A7 2.04620 -0.00009 0.00000 -0.00650 -0.00586 2.04034 A8 1.57900 -0.00030 0.00000 0.04571 0.04549 1.62448 A9 1.66848 0.00091 0.00000 0.01704 0.01706 1.68554 A10 2.01203 -0.00010 0.00000 0.00593 0.00069 2.01272 A11 2.10626 0.00004 0.00000 -0.00202 0.00008 2.10635 A12 2.16486 0.00006 0.00000 -0.00428 -0.00212 2.16274 A13 2.01197 -0.00008 0.00000 -0.00601 -0.01155 2.00043 A14 2.15235 0.00007 0.00000 -0.00106 0.00111 2.15346 A15 2.11877 0.00001 0.00000 0.00773 0.00990 2.12867 A16 2.09392 0.00017 0.00000 0.02701 0.02336 2.11727 A17 2.03322 -0.00003 0.00000 -0.00293 -0.00157 2.03165 A18 2.09388 -0.00008 0.00000 -0.00604 -0.00516 2.08871 A19 2.08975 0.00009 0.00000 0.00929 0.00800 2.09775 A20 2.08350 -0.00005 0.00000 -0.00598 -0.00523 2.07827 A21 2.10204 -0.00005 0.00000 -0.00250 -0.00192 2.10012 A22 2.24513 0.00030 0.00000 0.01119 0.01119 2.25633 A23 2.08639 -0.00398 0.00000 -0.03895 -0.03895 2.04745 A24 2.15868 0.00000 0.00000 -0.00183 -0.00184 2.15684 A25 2.15381 0.00000 0.00000 0.00090 0.00090 2.15471 A26 1.97064 0.00000 0.00000 0.00089 0.00089 1.97152 A27 2.15595 0.00000 0.00000 -0.00159 -0.00159 2.15437 A28 2.15432 0.00000 0.00000 0.00118 0.00118 2.15550 A29 1.97291 0.00000 0.00000 0.00041 0.00041 1.97331 D1 -0.50917 0.00008 0.00000 -0.00266 -0.00180 -0.51096 D2 2.91481 -0.00034 0.00000 0.03134 0.03222 2.94703 D3 1.14746 -0.00078 0.00000 0.02938 0.03002 1.17748 D4 2.78905 0.00035 0.00000 0.00183 0.00200 2.79105 D5 -0.07015 -0.00008 0.00000 0.03583 0.03601 -0.03414 D6 -1.83751 -0.00051 0.00000 0.03387 0.03382 -1.80369 D7 0.00851 0.00002 0.00000 -0.02638 -0.02664 -0.01813 D8 -2.99898 0.00010 0.00000 -0.03303 -0.03395 -3.03293 D9 2.99499 -0.00023 0.00000 -0.03013 -0.02969 2.96531 D10 -0.01250 -0.00015 0.00000 -0.03678 -0.03699 -0.04949 D11 0.50963 -0.00013 0.00000 0.12737 0.12739 0.63702 D12 -2.62321 -0.00026 0.00000 0.17270 0.17281 -2.45040 D13 -2.90367 0.00028 0.00000 0.09735 0.09776 -2.80591 D14 0.24668 0.00015 0.00000 0.14268 0.14318 0.38985 D15 -1.21871 0.00114 0.00000 0.13984 0.14006 -1.07865 D16 1.93164 0.00101 0.00000 0.18517 0.18548 2.11712 D17 -0.89994 -0.00040 0.00000 -0.03272 -0.03159 -0.93153 D18 1.19648 -0.00023 0.00000 -0.03998 -0.04159 1.15488 D19 -3.03712 -0.00030 0.00000 -0.04026 -0.03977 -3.07689 D20 -0.03620 0.00012 0.00000 -0.20406 -0.20351 -0.23971 D21 3.11987 -0.00009 0.00000 -0.25555 -0.25524 2.86463 D22 3.09631 0.00026 0.00000 -0.25109 -0.25056 2.84575 D23 -0.03081 0.00004 0.00000 -0.30259 -0.30229 -0.33310 D24 3.11862 0.00007 0.00000 -0.03412 -0.03414 3.08448 D25 -0.01986 0.00007 0.00000 -0.03411 -0.03413 -0.05399 D26 -0.01343 -0.00007 0.00000 0.01530 0.01532 0.00190 D27 3.13128 -0.00007 0.00000 0.01531 0.01533 -3.13657 D28 -0.44364 0.00003 0.00000 0.18084 0.18047 -0.26317 D29 3.06935 -0.00016 0.00000 0.13077 0.12992 -3.08392 D30 2.68378 0.00024 0.00000 0.23117 0.23131 2.91509 D31 -0.08642 0.00005 0.00000 0.18110 0.18075 0.09433 D32 -0.00222 0.00012 0.00000 0.01857 0.01899 0.01677 D33 3.12675 0.00012 0.00000 0.01413 0.01454 3.14130 D34 -3.12848 -0.00010 0.00000 -0.03586 -0.03627 3.11844 D35 0.00049 -0.00011 0.00000 -0.04030 -0.04071 -0.04022 D36 0.47832 -0.00009 0.00000 -0.05923 -0.06073 0.41759 D37 -2.79882 -0.00017 0.00000 -0.05277 -0.05357 -2.85239 D38 -3.04760 0.00012 0.00000 -0.00643 -0.00751 -3.05511 D39 -0.04155 0.00003 0.00000 0.00004 -0.00036 -0.04191 D40 1.87048 -0.00087 0.00000 -0.03206 -0.03206 1.83842 Item Value Threshold Converged? Maximum Force 0.003981 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.561294 0.001800 NO RMS Displacement 0.173436 0.001200 NO Predicted change in Energy=-2.275746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112467 -1.658058 1.080646 2 6 0 -0.666339 -1.544563 -0.059226 3 6 0 -1.570055 -0.370291 -0.201307 4 6 0 -1.038858 0.909878 0.337420 5 6 0 0.147686 0.766930 1.205358 6 6 0 0.514098 -0.462084 1.726170 7 1 0 0.530792 -2.610726 1.389012 8 1 0 -0.863054 -2.400048 -0.706937 9 1 0 0.528219 1.682068 1.661585 10 1 0 1.211553 -0.519958 2.564840 11 16 0 1.404579 0.464601 -0.654490 12 8 0 0.736552 -0.733957 -1.176431 13 8 0 2.713133 0.600943 -0.100280 14 6 0 -1.556285 2.109849 0.033788 15 1 0 -2.409089 2.245688 -0.613778 16 1 0 -1.171883 3.039577 0.424282 17 6 0 -2.795458 -0.510054 -0.724020 18 1 0 -3.506506 0.301006 -0.800884 19 1 0 -3.176412 -1.445066 -1.109700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385182 0.000000 3 C 2.476414 1.488557 0.000000 4 C 2.910709 2.514036 1.487020 0.000000 5 C 2.428448 2.757682 2.494516 1.477036 0.000000 6 C 1.417167 2.398506 2.840297 2.494509 1.384188 7 H 1.085201 2.160375 3.458644 3.995535 3.404270 8 H 2.167405 1.090909 2.208037 3.475227 3.835130 9 H 3.415667 3.846987 3.476391 2.192127 1.091067 10 H 2.169353 3.385560 3.925724 3.474216 2.153157 11 S 3.030831 2.946147 3.122638 2.674424 2.264998 12 O 2.517507 1.968078 2.530524 2.854123 2.876168 13 O 3.641585 4.003213 4.393086 3.790048 2.883359 14 C 4.251796 3.762363 2.491295 1.341586 2.465670 15 H 4.946570 4.208409 2.778031 2.136984 3.468873 16 H 4.914076 4.637208 3.489570 2.135617 2.741582 17 C 3.609814 2.458720 1.339543 2.495697 3.743699 18 H 4.524937 3.467381 2.135410 2.784915 4.194665 19 H 3.957234 2.722840 2.135580 3.494146 4.615414 6 7 8 9 10 6 C 0.000000 7 H 2.174998 0.000000 8 H 3.401803 2.525905 0.000000 9 H 2.145171 4.301440 4.920286 0.000000 10 H 1.092319 2.493455 4.306189 2.476234 0.000000 11 S 2.705410 3.794343 3.653920 2.759426 3.372047 12 O 2.923781 3.185294 2.356909 3.732950 3.777371 13 O 3.049870 4.158777 4.707770 3.007799 3.257918 14 C 3.710186 5.336324 4.622598 2.679156 4.580725 15 H 4.620866 6.019869 4.897119 3.758021 5.555309 16 H 4.098668 5.979610 5.564581 2.502818 4.788846 17 C 4.118117 4.465609 2.703064 4.641480 5.183901 18 H 4.809737 5.438162 3.780524 4.924438 5.853389 19 H 4.756918 4.620139 2.534923 5.584199 5.797612 11 12 13 14 15 11 S 0.000000 12 O 1.468069 0.000000 13 O 1.427603 2.616665 0.000000 14 C 3.456484 3.848242 4.530199 0.000000 15 H 4.209275 4.369202 5.404260 1.079383 0.000000 16 H 3.799001 4.521501 4.616867 1.079188 1.799585 17 C 4.312203 3.567898 5.654020 2.995615 2.784879 18 H 4.915990 4.383575 6.266157 2.787822 2.240786 19 H 4.983927 3.977614 6.315997 4.070601 3.802156 16 17 18 19 16 H 0.000000 17 C 4.068719 0.000000 18 H 3.801482 1.081349 0.000000 19 H 5.146189 1.080797 1.803634 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076196 -1.746613 0.944495 2 6 0 -0.754500 -1.524563 -0.141492 3 6 0 -1.600035 -0.299672 -0.164216 4 6 0 -0.973087 0.916762 0.417552 5 6 0 0.248242 0.661362 1.207971 6 6 0 0.575062 -0.614085 1.635057 7 1 0 0.458415 -2.736235 1.173008 8 1 0 -1.030846 -2.327887 -0.825879 9 1 0 0.700976 1.526557 1.694689 10 1 0 1.311719 -0.758194 2.428612 11 16 0 1.387080 0.410044 -0.733704 12 8 0 0.628964 -0.719151 -1.286338 13 8 0 2.728513 0.446046 -0.246558 14 6 0 -1.440584 2.157625 0.213693 15 1 0 -2.317864 2.375634 -0.376154 16 1 0 -0.986679 3.041183 0.635526 17 6 0 -2.857074 -0.345206 -0.624819 18 1 0 -3.526567 0.503904 -0.614455 19 1 0 -3.307571 -1.234497 -1.042353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5921563 0.9675706 0.8576008 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 348.6988790668 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\Transition States\Ex 3\Alt DA-endo\opt-ts-alt-da-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997776 -0.060003 -0.009677 0.027374 Ang= -7.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.772275318377E-02 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0002 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 0.000916990 0.002444374 0.001787682 2 6 -0.001945811 -0.001434451 0.000642919 3 6 -0.000888269 -0.000145500 -0.000562779 4 6 -0.001293726 0.000407664 -0.000649662 5 6 -0.002103238 0.002564174 0.000413761 6 6 -0.001402458 -0.005616637 0.003119157 7 1 -0.000114380 0.000057389 0.000129687 8 1 0.001303155 0.000170038 -0.000662638 9 1 0.000165874 0.001074172 0.000642699 10 1 0.000171727 -0.000039986 0.000000101 11 16 0.003549456 0.001578910 -0.004650300 12 8 -0.002510415 -0.000587754 0.000029258 13 8 0.004378910 -0.000047427 -0.000824160 14 6 -0.000942951 -0.000764512 0.001236166 15 1 0.000076616 -0.000007256 -0.000056050 16 1 -0.000016510 0.000042058 0.000058057 17 6 0.000652767 0.000361110 -0.000672243 18 1 -0.000011770 -0.000054530 0.000118735 19 1 0.000014033 -0.000001835 -0.000100389 ------------------------------------------------------------------- Cartesian Forces: Max 0.005616637 RMS 0.001595877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029626560 RMS 0.004030226 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06542 0.00203 0.00780 0.01068 0.01141 Eigenvalues --- 0.01669 0.01775 0.01917 0.01951 0.02096 Eigenvalues --- 0.02478 0.02891 0.04159 0.04416 0.04577 Eigenvalues --- 0.05479 0.07083 0.07899 0.08528 0.08576 Eigenvalues --- 0.08809 0.10208 0.10510 0.10697 0.10806 Eigenvalues --- 0.10968 0.13865 0.14468 0.14822 0.15633 Eigenvalues --- 0.17941 0.20440 0.25999 0.26360 0.26853 Eigenvalues --- 0.26937 0.27256 0.27947 0.27964 0.28101 Eigenvalues --- 0.31649 0.36971 0.38019 0.39056 0.45910 Eigenvalues --- 0.50156 0.57389 0.61178 0.75305 0.76044 Eigenvalues --- 0.77641 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R14 D30 1 -0.77884 0.19591 -0.18642 0.18340 -0.17623 D1 D11 D37 R2 D3 1 -0.17096 0.16194 0.15351 -0.14092 -0.12814 RFO step: Lambda0=6.567204860D-04 Lambda=-2.84128270D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07254469 RMS(Int)= 0.00125242 Iteration 2 RMS(Cart)= 0.00201500 RMS(Int)= 0.00016514 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00016514 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61761 0.00196 0.00000 0.00833 0.00845 2.62606 R2 2.67806 -0.00141 0.00000 -0.01044 -0.01034 2.66772 R3 2.05073 -0.00006 0.00000 -0.00005 -0.00005 2.05068 R4 2.81297 0.00098 0.00000 0.00152 0.00156 2.81452 R5 2.06152 0.00003 0.00000 0.00064 0.00064 2.06216 R6 3.71913 0.00734 0.00000 -0.06617 -0.06617 3.65296 R7 2.81006 -0.00031 0.00000 0.00150 0.00139 2.81145 R8 2.53137 -0.00038 0.00000 -0.00044 -0.00044 2.53093 R9 2.79119 0.00123 0.00000 0.00143 0.00130 2.79249 R10 2.53523 -0.00059 0.00000 -0.00066 -0.00066 2.53457 R11 2.61574 0.00432 0.00000 0.00784 0.00783 2.62357 R12 2.06182 0.00123 0.00000 0.00084 0.00084 2.06266 R13 2.06418 0.00011 0.00000 -0.00053 -0.00053 2.06365 R14 2.77425 0.00291 0.00000 0.00884 0.00884 2.78309 R15 2.69778 0.00369 0.00000 0.00343 0.00343 2.70121 R16 2.03974 -0.00003 0.00000 -0.00023 -0.00023 2.03950 R17 2.03937 0.00005 0.00000 0.00006 0.00006 2.03943 R18 2.04345 -0.00004 0.00000 -0.00020 -0.00020 2.04325 R19 2.04241 0.00003 0.00000 0.00002 0.00002 2.04243 A1 2.05446 0.00147 0.00000 0.00385 0.00372 2.05819 A2 2.12057 -0.00091 0.00000 -0.00506 -0.00499 2.11558 A3 2.09690 -0.00028 0.00000 0.00118 0.00124 2.09815 A4 2.07661 -0.00233 0.00000 -0.00017 -0.00038 2.07624 A5 2.12436 0.00139 0.00000 -0.00348 -0.00332 2.12104 A6 1.67107 0.00592 0.00000 0.02685 0.02690 1.69797 A7 2.04034 0.00019 0.00000 0.00570 0.00571 2.04605 A8 1.62448 0.00450 0.00000 -0.01326 -0.01327 1.61121 A9 1.68554 -0.00802 0.00000 -0.02101 -0.02098 1.66456 A10 2.01272 0.00191 0.00000 -0.00094 -0.00155 2.01116 A11 2.10635 -0.00071 0.00000 0.00047 0.00073 2.10708 A12 2.16274 -0.00125 0.00000 0.00120 0.00146 2.16420 A13 2.00043 -0.00039 0.00000 0.00714 0.00635 2.00677 A14 2.15346 -0.00011 0.00000 -0.00263 -0.00234 2.15112 A15 2.12867 0.00055 0.00000 -0.00379 -0.00350 2.12518 A16 2.11727 -0.00097 0.00000 -0.01101 -0.01164 2.10564 A17 2.03165 0.00032 0.00000 0.00061 0.00078 2.03243 A18 2.08871 0.00046 0.00000 0.00214 0.00221 2.09092 A19 2.09775 -0.00014 0.00000 -0.00367 -0.00394 2.09381 A20 2.07827 0.00000 0.00000 0.00350 0.00365 2.08192 A21 2.10012 0.00025 0.00000 -0.00066 -0.00055 2.09957 A22 2.25633 -0.00235 0.00000 -0.01168 -0.01168 2.24465 A23 2.04745 0.02963 0.00000 0.04128 0.04128 2.08872 A24 2.15684 -0.00001 0.00000 0.00089 0.00089 2.15773 A25 2.15471 0.00001 0.00000 -0.00044 -0.00044 2.15427 A26 1.97152 0.00000 0.00000 -0.00043 -0.00043 1.97109 A27 2.15437 -0.00002 0.00000 0.00050 0.00050 2.15487 A28 2.15550 0.00002 0.00000 -0.00031 -0.00031 2.15519 A29 1.97331 0.00000 0.00000 -0.00019 -0.00019 1.97312 D1 -0.51096 -0.00046 0.00000 -0.01334 -0.01325 -0.52421 D2 2.94703 0.00229 0.00000 -0.02187 -0.02175 2.92528 D3 1.17748 0.00773 0.00000 -0.01339 -0.01331 1.16417 D4 2.79105 -0.00239 0.00000 -0.01321 -0.01324 2.77781 D5 -0.03414 0.00036 0.00000 -0.02175 -0.02174 -0.05589 D6 -1.80369 0.00579 0.00000 -0.01327 -0.01330 -1.81699 D7 -0.01813 0.00076 0.00000 0.00953 0.00943 -0.00870 D8 -3.03293 -0.00026 0.00000 0.01699 0.01682 -3.01612 D9 2.96531 0.00260 0.00000 0.00881 0.00882 2.97413 D10 -0.04949 0.00158 0.00000 0.01627 0.01620 -0.03329 D11 0.63702 0.00072 0.00000 -0.03140 -0.03137 0.60565 D12 -2.45040 0.00187 0.00000 -0.04573 -0.04569 -2.49610 D13 -2.80591 -0.00165 0.00000 -0.02487 -0.02480 -2.83071 D14 0.38985 -0.00050 0.00000 -0.03920 -0.03913 0.35072 D15 -1.07865 -0.00833 0.00000 -0.05476 -0.05475 -1.13339 D16 2.11712 -0.00718 0.00000 -0.06909 -0.06907 2.04805 D17 -0.93153 0.00354 0.00000 0.03316 0.03325 -0.89829 D18 1.15488 0.00255 0.00000 0.03425 0.03397 1.18885 D19 -3.07689 0.00248 0.00000 0.03539 0.03559 -3.04130 D20 -0.23971 -0.00077 0.00000 0.06999 0.07005 -0.16966 D21 2.86463 0.00057 0.00000 0.09154 0.09158 2.95622 D22 2.84575 -0.00193 0.00000 0.08481 0.08487 2.93062 D23 -0.33310 -0.00059 0.00000 0.10636 0.10641 -0.22669 D24 3.08448 -0.00068 0.00000 0.00872 0.00872 3.09320 D25 -0.05399 -0.00065 0.00000 0.00891 0.00891 -0.04508 D26 0.00190 0.00047 0.00000 -0.00681 -0.00681 -0.00492 D27 -3.13657 0.00049 0.00000 -0.00663 -0.00663 3.13999 D28 -0.26317 0.00013 0.00000 -0.07545 -0.07546 -0.33863 D29 -3.08392 0.00068 0.00000 -0.04778 -0.04791 -3.13183 D30 2.91509 -0.00118 0.00000 -0.09669 -0.09667 2.81842 D31 0.09433 -0.00063 0.00000 -0.06902 -0.06911 0.02522 D32 0.01677 -0.00078 0.00000 -0.01029 -0.01021 0.00656 D33 3.14130 -0.00075 0.00000 -0.00848 -0.00840 3.13290 D34 3.11844 0.00063 0.00000 0.01304 0.01296 3.13139 D35 -0.04022 0.00066 0.00000 0.01484 0.01476 -0.02546 D36 0.41759 -0.00018 0.00000 0.03531 0.03504 0.45264 D37 -2.85239 0.00083 0.00000 0.02806 0.02789 -2.82450 D38 -3.05511 -0.00078 0.00000 0.00637 0.00620 -3.04891 D39 -0.04191 0.00023 0.00000 -0.00088 -0.00096 -0.04287 D40 1.83842 0.00489 0.00000 0.01506 0.01506 1.85348 Item Value Threshold Converged? Maximum Force 0.029627 0.000450 NO RMS Force 0.004030 0.000300 NO Maximum Displacement 0.267121 0.001800 NO RMS Displacement 0.072910 0.001200 NO Predicted change in Energy=-1.194449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098856 -1.638678 1.123044 2 6 0 -0.665518 -1.541008 -0.033384 3 6 0 -1.560587 -0.363596 -0.208906 4 6 0 -1.045304 0.914074 0.352746 5 6 0 0.163507 0.783975 1.192694 6 6 0 0.513021 -0.440916 1.744914 7 1 0 0.494754 -2.592409 1.456609 8 1 0 -0.849633 -2.407571 -0.670558 9 1 0 0.556691 1.705903 1.624961 10 1 0 1.210504 -0.488082 2.583865 11 16 0 1.435162 0.421542 -0.711732 12 8 0 0.699366 -0.770944 -1.165121 13 8 0 2.781938 0.513399 -0.241635 14 6 0 -1.611595 2.105439 0.110100 15 1 0 -2.488335 2.236202 -0.505552 16 1 0 -1.244918 3.033036 0.522203 17 6 0 -2.758333 -0.495639 -0.793479 18 1 0 -3.460596 0.318954 -0.904600 19 1 0 -3.123838 -1.427946 -1.200118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389652 0.000000 3 C 2.480660 1.489382 0.000000 4 C 2.901552 2.514113 1.487753 0.000000 5 C 2.424516 2.756102 2.500780 1.477722 0.000000 6 C 1.411697 2.400313 2.850130 2.490483 1.388331 7 H 1.085174 2.161424 3.459187 3.985689 3.402843 8 H 2.169755 1.091247 2.212784 3.481202 3.831987 9 H 3.412881 3.845300 3.482636 2.193607 1.091513 10 H 2.166479 3.387935 3.936243 3.468804 2.156313 11 S 3.065391 2.953746 3.137481 2.743796 2.318470 12 O 2.519777 1.933064 2.487502 2.861308 2.874754 13 O 3.700367 4.018570 4.430317 3.893791 2.997781 14 C 4.239116 3.769911 2.490080 1.341235 2.463588 15 H 4.935643 4.220536 2.776268 2.137062 3.467747 16 H 4.898127 4.643949 3.488735 2.135078 2.737060 17 C 3.625345 2.459760 1.339312 2.497117 3.757585 18 H 4.540194 3.468564 2.135392 2.787243 4.212957 19 H 3.978347 2.723488 2.135204 3.495246 4.628691 6 7 8 9 10 6 C 0.000000 7 H 2.170801 0.000000 8 H 3.399863 2.523170 0.000000 9 H 2.150611 4.302053 4.916078 0.000000 10 H 1.092037 2.492226 4.303472 2.482043 0.000000 11 S 2.762116 3.830139 3.636738 2.807388 3.426200 12 O 2.934612 3.198917 2.307063 3.733589 3.794229 13 O 3.163080 4.214414 4.680208 3.139740 3.384645 14 C 3.697368 5.321613 4.642981 2.675051 4.561809 15 H 4.608654 6.005362 4.927189 3.753996 5.536030 16 H 4.080896 5.961979 5.583828 2.494624 4.762123 17 C 4.141037 4.476820 2.704390 4.656718 5.211350 18 H 4.836007 5.449416 3.782306 4.945796 5.885564 19 H 4.782696 4.637713 2.532213 5.598961 5.829956 11 12 13 14 15 11 S 0.000000 12 O 1.472745 0.000000 13 O 1.429417 2.615238 0.000000 14 C 3.576820 3.903883 4.686303 0.000000 15 H 4.327740 4.431636 5.550989 1.079259 0.000000 16 H 3.940219 4.593208 4.811193 1.079221 1.799253 17 C 4.293402 3.488494 5.658382 2.982796 2.760209 18 H 4.900629 4.308251 6.280649 2.764046 2.186406 19 H 4.944047 3.879402 6.290126 4.060586 3.783155 16 17 18 19 16 H 0.000000 17 C 4.058693 0.000000 18 H 3.783020 1.081241 0.000000 19 H 5.137810 1.080808 1.803440 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088168 -1.682114 1.060546 2 6 0 -0.703511 -1.538111 -0.072432 3 6 0 -1.580585 -0.340305 -0.191847 4 6 0 -1.027322 0.911529 0.391439 5 6 0 0.199888 0.736053 1.195694 6 6 0 0.540406 -0.510024 1.704421 7 1 0 0.474540 -2.651846 1.357094 8 1 0 -0.920009 -2.382893 -0.728399 9 1 0 0.621156 1.638192 1.642996 10 1 0 1.258070 -0.593389 2.523295 11 16 0 1.415518 0.404702 -0.750521 12 8 0 0.646210 -0.761084 -1.217517 13 8 0 2.775337 0.459017 -0.313281 14 6 0 -1.577234 2.119260 0.196775 15 1 0 -2.466803 2.283095 -0.391974 16 1 0 -1.182869 3.028110 0.624775 17 6 0 -2.795121 -0.434232 -0.748475 18 1 0 -3.484629 0.395672 -0.818625 19 1 0 -3.188263 -1.347965 -1.171176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5721060 0.9440259 0.8520791 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 347.7432896954 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\Transition States\Ex 3\Alt DA-endo\opt-ts-alt-da-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 0.020573 0.008380 -0.012593 Ang= 2.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.658711877458E-02 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 1.0002 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 0.000006030 -0.000008068 -0.000348540 2 6 0.000039300 0.000196637 0.000397281 3 6 -0.000150556 -0.000117240 0.000141953 4 6 0.001103588 -0.000334015 -0.000186290 5 6 0.000153766 -0.000275682 -0.000310106 6 6 -0.000050638 0.000655160 -0.000011973 7 1 -0.000130877 -0.000040565 0.000068395 8 1 0.000238120 -0.000055412 0.000013573 9 1 0.000143684 -0.000036243 -0.000281839 10 1 0.000003873 0.000016548 0.000003140 11 16 -0.000411342 -0.000504082 0.000618580 12 8 -0.000319358 0.000387866 -0.000119229 13 8 -0.000327809 0.000008306 0.000030182 14 6 -0.000432511 0.000088369 0.000543670 15 1 0.000015326 0.000034614 0.000001676 16 1 0.000003107 -0.000006680 -0.000014097 17 6 0.000149872 0.000003203 -0.000543647 18 1 -0.000029193 -0.000016260 0.000008479 19 1 -0.000004382 0.000003543 -0.000011208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103588 RMS 0.000282400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002863484 RMS 0.000424351 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06532 0.00133 0.00936 0.01064 0.01245 Eigenvalues --- 0.01677 0.01815 0.01922 0.01959 0.02075 Eigenvalues --- 0.02473 0.02890 0.04192 0.04416 0.04585 Eigenvalues --- 0.05444 0.07103 0.07905 0.08528 0.08578 Eigenvalues --- 0.08867 0.10202 0.10503 0.10697 0.10806 Eigenvalues --- 0.10956 0.13902 0.14511 0.14846 0.15692 Eigenvalues --- 0.17962 0.20675 0.26003 0.26372 0.26853 Eigenvalues --- 0.26938 0.27265 0.27947 0.27964 0.28102 Eigenvalues --- 0.32248 0.36975 0.38028 0.39092 0.45933 Eigenvalues --- 0.50214 0.57416 0.61445 0.75418 0.76387 Eigenvalues --- 0.78182 Eigenvectors required to have negative eigenvalues: R6 D28 D36 R14 D30 1 -0.79140 -0.20593 0.19031 0.18285 -0.18010 D1 D37 R2 D11 R1 1 -0.16479 0.14990 -0.14022 0.13220 0.12593 RFO step: Lambda0=1.779389816D-05 Lambda=-4.54297421D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10083826 RMS(Int)= 0.00233812 Iteration 2 RMS(Cart)= 0.00415162 RMS(Int)= 0.00046896 Iteration 3 RMS(Cart)= 0.00000569 RMS(Int)= 0.00046895 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62606 -0.00021 0.00000 -0.01002 -0.00984 2.61622 R2 2.66772 0.00017 0.00000 0.00767 0.00804 2.67576 R3 2.05068 0.00001 0.00000 0.00108 0.00108 2.05177 R4 2.81452 -0.00032 0.00000 -0.00404 -0.00431 2.81022 R5 2.06216 0.00000 0.00000 0.00043 0.00043 2.06259 R6 3.65296 -0.00110 0.00000 0.07621 0.07621 3.72918 R7 2.81145 0.00015 0.00000 0.00232 0.00196 2.81340 R8 2.53093 0.00014 0.00000 0.00147 0.00147 2.53240 R9 2.79249 -0.00042 0.00000 -0.00062 -0.00068 2.79181 R10 2.53457 0.00018 0.00000 0.00090 0.00090 2.53547 R11 2.62357 -0.00053 0.00000 -0.00717 -0.00698 2.61658 R12 2.06266 -0.00009 0.00000 0.00010 0.00010 2.06276 R13 2.06365 0.00000 0.00000 -0.00031 -0.00031 2.06334 R14 2.78309 -0.00057 0.00000 -0.01291 -0.01291 2.77017 R15 2.70121 -0.00030 0.00000 -0.00169 -0.00169 2.69951 R16 2.03950 -0.00001 0.00000 0.00010 0.00010 2.03960 R17 2.03943 -0.00001 0.00000 0.00013 0.00013 2.03956 R18 2.04325 0.00001 0.00000 -0.00042 -0.00042 2.04283 R19 2.04243 0.00000 0.00000 0.00002 0.00002 2.04245 A1 2.05819 -0.00007 0.00000 0.00628 0.00595 2.06414 A2 2.11558 0.00004 0.00000 -0.00084 -0.00071 2.11487 A3 2.09815 -0.00001 0.00000 -0.00433 -0.00411 2.09404 A4 2.07624 0.00030 0.00000 0.01930 0.01799 2.09423 A5 2.12104 -0.00022 0.00000 -0.00781 -0.00779 2.11325 A6 1.69797 -0.00028 0.00000 0.00438 0.00494 1.70291 A7 2.04605 0.00004 0.00000 0.00267 0.00267 2.04871 A8 1.61121 -0.00077 0.00000 -0.04689 -0.04691 1.56430 A9 1.66456 0.00064 0.00000 -0.00555 -0.00562 1.65893 A10 2.01116 -0.00043 0.00000 0.00161 -0.00059 2.01058 A11 2.10708 0.00005 0.00000 -0.00193 -0.00100 2.10607 A12 2.16420 0.00038 0.00000 0.00131 0.00225 2.16645 A13 2.00677 0.00031 0.00000 0.01106 0.00896 2.01573 A14 2.15112 -0.00004 0.00000 -0.00044 0.00024 2.15137 A15 2.12518 -0.00027 0.00000 -0.01006 -0.00937 2.11581 A16 2.10564 0.00000 0.00000 -0.00904 -0.01002 2.09562 A17 2.03243 -0.00001 0.00000 0.00081 0.00134 2.03377 A18 2.09092 0.00001 0.00000 0.00489 0.00528 2.09620 A19 2.09381 -0.00009 0.00000 -0.00378 -0.00412 2.08969 A20 2.08192 0.00006 0.00000 -0.00089 -0.00069 2.08123 A21 2.09957 0.00001 0.00000 0.00468 0.00486 2.10443 A22 2.24465 0.00013 0.00000 0.00750 0.00750 2.25215 A23 2.08872 -0.00286 0.00000 -0.01968 -0.01968 2.06904 A24 2.15773 0.00005 0.00000 0.00117 0.00116 2.15889 A25 2.15427 -0.00002 0.00000 -0.00038 -0.00038 2.15389 A26 1.97109 -0.00002 0.00000 -0.00072 -0.00073 1.97037 A27 2.15487 0.00003 0.00000 0.00176 0.00176 2.15663 A28 2.15519 -0.00001 0.00000 -0.00150 -0.00150 2.15369 A29 1.97312 -0.00002 0.00000 -0.00026 -0.00026 1.97286 D1 -0.52421 0.00004 0.00000 0.02674 0.02736 -0.49685 D2 2.92528 -0.00042 0.00000 -0.02711 -0.02652 2.89876 D3 1.16417 -0.00096 0.00000 -0.02137 -0.02104 1.14313 D4 2.77781 0.00024 0.00000 0.01925 0.01954 2.79734 D5 -0.05589 -0.00022 0.00000 -0.03460 -0.03434 -0.09023 D6 -1.81699 -0.00076 0.00000 -0.02886 -0.02887 -1.84586 D7 -0.00870 -0.00015 0.00000 0.01431 0.01445 0.00575 D8 -3.01612 0.00004 0.00000 0.01390 0.01368 -3.00244 D9 2.97413 -0.00034 0.00000 0.02205 0.02249 2.99662 D10 -0.03329 -0.00015 0.00000 0.02163 0.02171 -0.01157 D11 0.60565 -0.00020 0.00000 -0.10524 -0.10521 0.50044 D12 -2.49610 -0.00037 0.00000 -0.13188 -0.13194 -2.62803 D13 -2.83071 0.00019 0.00000 -0.05569 -0.05526 -2.88597 D14 0.35072 0.00002 0.00000 -0.08234 -0.08198 0.26874 D15 -1.13339 0.00052 0.00000 -0.08624 -0.08586 -1.21926 D16 2.04805 0.00035 0.00000 -0.11289 -0.11259 1.93546 D17 -0.89829 -0.00011 0.00000 0.01569 0.01604 -0.88225 D18 1.18885 0.00003 0.00000 0.02783 0.02722 1.21607 D19 -3.04130 0.00003 0.00000 0.02403 0.02429 -3.01702 D20 -0.16966 0.00027 0.00000 0.12978 0.12986 -0.03980 D21 2.95622 0.00031 0.00000 0.17052 0.17067 3.12688 D22 2.93062 0.00044 0.00000 0.15732 0.15754 3.08816 D23 -0.22669 0.00048 0.00000 0.19807 0.19835 -0.02834 D24 3.09320 0.00006 0.00000 0.02119 0.02122 3.11442 D25 -0.04508 0.00008 0.00000 0.02055 0.02058 -0.02450 D26 -0.00492 -0.00010 0.00000 -0.00789 -0.00792 -0.01283 D27 3.13999 -0.00009 0.00000 -0.00852 -0.00856 3.13143 D28 -0.33863 -0.00024 0.00000 -0.09089 -0.09101 -0.42964 D29 -3.13183 -0.00023 0.00000 -0.08163 -0.08187 3.06949 D30 2.81842 -0.00028 0.00000 -0.13106 -0.13100 2.68742 D31 0.02522 -0.00027 0.00000 -0.12180 -0.12186 -0.09664 D32 0.00656 -0.00003 0.00000 -0.01756 -0.01736 -0.01080 D33 3.13290 -0.00001 0.00000 -0.01185 -0.01166 3.12124 D34 3.13139 0.00001 0.00000 0.02607 0.02588 -3.12591 D35 -0.02546 0.00003 0.00000 0.03178 0.03158 0.00612 D36 0.45264 0.00013 0.00000 0.01447 0.01397 0.46661 D37 -2.82450 -0.00005 0.00000 0.01445 0.01432 -2.81019 D38 -3.04891 0.00012 0.00000 0.00397 0.00357 -3.04534 D39 -0.04287 -0.00006 0.00000 0.00395 0.00392 -0.03895 D40 1.85348 -0.00028 0.00000 -0.01665 -0.01665 1.83683 Item Value Threshold Converged? Maximum Force 0.002863 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.360381 0.001800 NO RMS Displacement 0.101036 0.001200 NO Predicted change in Energy=-2.708436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083398 -1.618660 1.172966 2 6 0 -0.701450 -1.554969 0.034262 3 6 0 -1.552339 -0.361359 -0.216257 4 6 0 -1.044794 0.912049 0.364539 5 6 0 0.201486 0.800480 1.149989 6 6 0 0.545749 -0.405180 1.737427 7 1 0 0.457436 -2.567472 1.545392 8 1 0 -0.896120 -2.445255 -0.566416 9 1 0 0.626560 1.733327 1.524983 10 1 0 1.270071 -0.438443 2.553783 11 16 0 1.416154 0.366770 -0.759926 12 8 0 0.666308 -0.819534 -1.183383 13 8 0 2.765122 0.461580 -0.299526 14 6 0 -1.674841 2.088140 0.222973 15 1 0 -2.593707 2.212501 -0.329418 16 1 0 -1.318653 3.009301 0.658239 17 6 0 -2.695620 -0.469697 -0.906918 18 1 0 -3.361122 0.361100 -1.095306 19 1 0 -3.048499 -1.398944 -1.331355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384445 0.000000 3 C 2.487244 1.487104 0.000000 4 C 2.886323 2.512598 1.488789 0.000000 5 C 2.422129 2.758311 2.508466 1.477361 0.000000 6 C 1.415952 2.403808 2.867189 2.479867 1.384635 7 H 1.085749 2.156778 3.465478 3.969657 3.400728 8 H 2.160593 1.091476 2.212659 3.487158 3.832177 9 H 3.413907 3.846914 3.488155 2.194209 1.091564 10 H 2.169738 3.388438 3.955384 3.460523 2.155792 11 S 3.074775 2.967838 3.104464 2.760075 2.304625 12 O 2.555536 1.973395 2.463261 2.884842 2.878390 13 O 3.699632 4.024303 4.395980 3.893504 2.964486 14 C 4.211206 3.775625 2.491581 1.341711 2.457241 15 H 4.909363 4.231634 2.778850 2.138196 3.463460 16 H 4.862994 4.647886 3.490086 2.135350 2.726083 17 C 3.656360 2.457712 1.340090 2.500211 3.773254 18 H 4.574846 3.467145 2.136906 2.792860 4.233979 19 H 4.016051 2.719906 2.135069 3.497367 4.642944 6 7 8 9 10 6 C 0.000000 7 H 2.172598 0.000000 8 H 3.398321 2.511331 0.000000 9 H 2.150552 4.304171 4.914575 0.000000 10 H 1.091873 2.491986 4.295966 2.487794 0.000000 11 S 2.755047 3.852714 3.645757 2.777002 3.413265 12 O 2.952516 3.247326 2.337691 3.722085 3.804756 13 O 3.134657 4.231347 4.682480 3.085388 3.344637 14 C 3.666229 5.288679 4.667035 2.667877 4.526456 15 H 4.580424 5.972648 4.963130 3.746802 5.501739 16 H 4.037241 5.919622 5.606290 2.482580 4.709725 17 C 4.183682 4.511790 2.693877 4.669511 5.263472 18 H 4.886225 5.489190 3.772477 4.964929 5.950048 19 H 4.829451 4.683237 2.512495 5.610333 5.887861 11 12 13 14 15 11 S 0.000000 12 O 1.465913 0.000000 13 O 1.428521 2.612944 0.000000 14 C 3.671982 3.989158 4.757308 0.000000 15 H 4.435205 4.533232 5.637701 1.079312 0.000000 16 H 4.058734 4.689521 4.907689 1.079289 1.798921 17 C 4.198567 3.391368 5.572783 2.976773 2.745557 18 H 4.789037 4.197838 6.178530 2.750285 2.145506 19 H 4.835018 3.762632 6.190671 4.057415 3.775347 16 17 18 19 16 H 0.000000 17 C 4.055759 0.000000 18 H 3.776184 1.081021 0.000000 19 H 5.136484 1.080818 1.803110 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123048 -1.568109 1.230371 2 6 0 -0.684151 -1.558405 0.105637 3 6 0 -1.554195 -0.385439 -0.174809 4 6 0 -1.051235 0.915630 0.345520 5 6 0 0.211107 0.849433 1.110181 6 6 0 0.581245 -0.328079 1.737618 7 1 0 0.515704 -2.497135 1.632342 8 1 0 -0.879378 -2.473877 -0.455717 9 1 0 0.631843 1.801162 1.439884 10 1 0 1.321398 -0.320796 2.540306 11 16 0 1.394240 0.354627 -0.804671 12 8 0 0.650986 -0.855978 -1.166485 13 8 0 2.750507 0.482983 -0.374858 14 6 0 -1.698197 2.077922 0.170285 15 1 0 -2.628908 2.169849 -0.368456 16 1 0 -1.345033 3.019564 0.562010 17 6 0 -2.709064 -0.534043 -0.838161 18 1 0 -3.388149 0.280992 -1.045930 19 1 0 -3.058614 -1.483298 -1.218815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5522169 0.9411696 0.8629533 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 347.7346743748 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\Transition States\Ex 3\Alt DA-endo\opt-ts-alt-da-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999221 0.037505 -0.001162 -0.012248 Ang= 4.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.645061002780E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0002 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 0.000023931 -0.000011734 -0.000018769 2 6 -0.001263421 -0.001051011 0.000880536 3 6 0.000747251 0.000301535 0.000105467 4 6 -0.002102777 0.000499319 0.000153666 5 6 -0.001127656 0.000350467 0.001359113 6 6 0.000027868 -0.000725088 0.000078676 7 1 0.000327516 0.000088615 -0.000137849 8 1 -0.000582013 0.000080029 0.000068019 9 1 0.000076473 0.000186710 0.000171005 10 1 0.000108269 -0.000075942 -0.000087643 11 16 0.000827520 0.000268980 -0.001513014 12 8 0.001581775 0.000096811 -0.000505662 13 8 0.000918000 -0.000006797 -0.000261535 14 6 0.000403718 -0.000147283 -0.000523929 15 1 -0.000049103 -0.000059481 0.000032886 16 1 0.000009891 0.000023762 -0.000001127 17 6 0.000026710 0.000165379 0.000193268 18 1 0.000055008 0.000022151 -0.000024398 19 1 -0.000008960 -0.000006421 0.000031292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002102777 RMS 0.000598943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007649026 RMS 0.001136822 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05698 0.00223 0.00797 0.01057 0.01104 Eigenvalues --- 0.01654 0.01811 0.01917 0.01966 0.02064 Eigenvalues --- 0.02454 0.02875 0.04123 0.04415 0.04561 Eigenvalues --- 0.05443 0.07108 0.07917 0.08528 0.08578 Eigenvalues --- 0.08864 0.10201 0.10497 0.10697 0.10806 Eigenvalues --- 0.10948 0.13915 0.14523 0.14852 0.15680 Eigenvalues --- 0.17957 0.20797 0.26004 0.26373 0.26853 Eigenvalues --- 0.26938 0.27267 0.27947 0.27964 0.28102 Eigenvalues --- 0.32513 0.36982 0.38038 0.39110 0.45942 Eigenvalues --- 0.50235 0.57435 0.61613 0.75447 0.76532 Eigenvalues --- 0.78663 Eigenvectors required to have negative eigenvalues: R6 R14 D36 D28 D1 1 0.80944 -0.18336 -0.17931 0.17368 0.16525 D11 D37 D30 R2 D4 1 -0.15633 -0.14569 0.14096 0.14018 0.12867 RFO step: Lambda0=2.429656633D-04 Lambda=-2.56755664D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02328990 RMS(Int)= 0.00017419 Iteration 2 RMS(Cart)= 0.00031965 RMS(Int)= 0.00004453 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61622 0.00001 0.00000 0.00773 0.00774 2.62396 R2 2.67576 0.00006 0.00000 -0.00735 -0.00734 2.66842 R3 2.05177 -0.00001 0.00000 -0.00061 -0.00061 2.05116 R4 2.81022 0.00060 0.00000 0.00288 0.00286 2.81308 R5 2.06259 0.00000 0.00000 0.00014 0.00014 2.06273 R6 3.72918 0.00385 0.00000 -0.05775 -0.05775 3.67142 R7 2.81340 -0.00044 0.00000 -0.00142 -0.00142 2.81198 R8 2.53240 -0.00018 0.00000 -0.00048 -0.00048 2.53192 R9 2.79181 0.00061 0.00000 0.00102 0.00103 2.79283 R10 2.53547 -0.00028 0.00000 -0.00070 -0.00070 2.53477 R11 2.61658 0.00084 0.00000 0.00630 0.00630 2.62288 R12 2.06276 0.00025 0.00000 0.00018 0.00018 2.06293 R13 2.06334 0.00001 0.00000 0.00016 0.00016 2.06350 R14 2.77017 0.00059 0.00000 0.01045 0.01045 2.78063 R15 2.69951 0.00078 0.00000 0.00209 0.00209 2.70161 R16 2.03960 0.00002 0.00000 -0.00002 -0.00002 2.03958 R17 2.03956 0.00002 0.00000 0.00000 0.00000 2.03956 R18 2.04283 -0.00001 0.00000 0.00027 0.00027 2.04310 R19 2.04245 0.00000 0.00000 0.00003 0.00003 2.04248 A1 2.06414 0.00009 0.00000 -0.00349 -0.00349 2.06064 A2 2.11487 -0.00006 0.00000 -0.00046 -0.00048 2.11440 A3 2.09404 0.00004 0.00000 0.00313 0.00313 2.09717 A4 2.09423 -0.00067 0.00000 -0.00609 -0.00625 2.08798 A5 2.11325 0.00068 0.00000 0.00223 0.00212 2.11536 A6 1.70291 0.00058 0.00000 -0.00262 -0.00254 1.70037 A7 2.04871 -0.00020 0.00000 -0.00290 -0.00306 2.04565 A8 1.56430 0.00207 0.00000 0.02175 0.02175 1.58606 A9 1.65893 -0.00190 0.00000 0.00836 0.00837 1.66731 A10 2.01058 0.00117 0.00000 0.00195 0.00185 2.01243 A11 2.10607 -0.00031 0.00000 -0.00001 0.00004 2.10611 A12 2.16645 -0.00087 0.00000 -0.00198 -0.00193 2.16452 A13 2.01573 -0.00070 0.00000 -0.00475 -0.00485 2.01088 A14 2.15137 0.00018 0.00000 0.00087 0.00085 2.15222 A15 2.11581 0.00052 0.00000 0.00427 0.00426 2.12007 A16 2.09562 0.00005 0.00000 0.00239 0.00235 2.09796 A17 2.03377 0.00004 0.00000 -0.00061 -0.00059 2.03318 A18 2.09620 0.00002 0.00000 -0.00306 -0.00305 2.09315 A19 2.08969 0.00026 0.00000 0.00140 0.00139 2.09108 A20 2.08123 -0.00020 0.00000 0.00147 0.00148 2.08271 A21 2.10443 0.00001 0.00000 -0.00299 -0.00298 2.10145 A22 2.25215 -0.00036 0.00000 -0.00695 -0.00695 2.24520 A23 2.06904 0.00765 0.00000 0.01176 0.01176 2.08080 A24 2.15889 -0.00007 0.00000 -0.00044 -0.00044 2.15845 A25 2.15389 0.00004 0.00000 0.00003 0.00003 2.15392 A26 1.97037 0.00003 0.00000 0.00039 0.00038 1.97075 A27 2.15663 -0.00004 0.00000 -0.00090 -0.00090 2.15573 A28 2.15369 0.00001 0.00000 0.00082 0.00082 2.15451 A29 1.97286 0.00003 0.00000 0.00008 0.00008 1.97295 D1 -0.49685 0.00006 0.00000 -0.01505 -0.01498 -0.51183 D2 2.89876 0.00097 0.00000 0.01661 0.01670 2.91545 D3 1.14313 0.00270 0.00000 0.00775 0.00779 1.15092 D4 2.79734 -0.00046 0.00000 -0.00916 -0.00912 2.78822 D5 -0.09023 0.00045 0.00000 0.02251 0.02255 -0.06768 D6 -1.84586 0.00218 0.00000 0.01364 0.01365 -1.83221 D7 0.00575 0.00055 0.00000 -0.00028 -0.00024 0.00551 D8 -3.00244 0.00003 0.00000 0.00092 0.00092 -3.00152 D9 2.99662 0.00105 0.00000 -0.00642 -0.00636 2.99026 D10 -0.01157 0.00053 0.00000 -0.00521 -0.00519 -0.01677 D11 0.50044 -0.00003 0.00000 0.03098 0.03098 0.53142 D12 -2.62803 0.00037 0.00000 0.03423 0.03422 -2.59381 D13 -2.88597 -0.00077 0.00000 0.00122 0.00132 -2.88465 D14 0.26874 -0.00037 0.00000 0.00448 0.00456 0.27330 D15 -1.21926 -0.00185 0.00000 0.02182 0.02187 -1.19739 D16 1.93546 -0.00145 0.00000 0.02508 0.02511 1.96057 D17 -0.88225 0.00070 0.00000 -0.01634 -0.01634 -0.89859 D18 1.21607 0.00037 0.00000 -0.01941 -0.01950 1.19657 D19 -3.01702 0.00030 0.00000 -0.01991 -0.01982 -3.03684 D20 -0.03980 -0.00018 0.00000 -0.02871 -0.02870 -0.06850 D21 3.12688 -0.00013 0.00000 -0.04687 -0.04684 3.08005 D22 3.08816 -0.00059 0.00000 -0.03208 -0.03205 3.05611 D23 -0.02834 -0.00054 0.00000 -0.05023 -0.05019 -0.07853 D24 3.11442 -0.00017 0.00000 -0.00208 -0.00207 3.11235 D25 -0.02450 -0.00018 0.00000 -0.00167 -0.00166 -0.02616 D26 -0.01283 0.00025 0.00000 0.00145 0.00144 -0.01140 D27 3.13143 0.00024 0.00000 0.00186 0.00185 3.13328 D28 -0.42964 0.00048 0.00000 0.01366 0.01364 -0.41600 D29 3.06949 0.00016 0.00000 0.01815 0.01814 3.08762 D30 2.68742 0.00043 0.00000 0.03136 0.03136 2.71878 D31 -0.09664 0.00011 0.00000 0.03585 0.03586 -0.06078 D32 -0.01080 0.00002 0.00000 0.01052 0.01056 -0.00024 D33 3.12124 -0.00002 0.00000 0.00695 0.00698 3.12822 D34 -3.12591 0.00009 0.00000 -0.00851 -0.00855 -3.13446 D35 0.00612 0.00004 0.00000 -0.01209 -0.01213 -0.00600 D36 0.46661 -0.00053 0.00000 0.00275 0.00272 0.46933 D37 -2.81019 -0.00001 0.00000 0.00188 0.00189 -2.80829 D38 -3.04534 -0.00020 0.00000 -0.00134 -0.00137 -3.04671 D39 -0.03895 0.00032 0.00000 -0.00221 -0.00220 -0.04115 D40 1.83683 0.00111 0.00000 0.02001 0.02001 1.85684 Item Value Threshold Converged? Maximum Force 0.007649 0.000450 NO RMS Force 0.001137 0.000300 NO Maximum Displacement 0.084435 0.001800 NO RMS Displacement 0.023233 0.001200 NO Predicted change in Energy=-8.443176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089511 -1.623226 1.161886 2 6 0 -0.687556 -1.549500 0.013507 3 6 0 -1.553360 -0.360173 -0.214225 4 6 0 -1.048419 0.914298 0.364574 5 6 0 0.192695 0.797180 1.158375 6 6 0 0.538440 -0.415182 1.738971 7 1 0 0.468052 -2.574059 1.523509 8 1 0 -0.887329 -2.435511 -0.591928 9 1 0 0.610374 1.726986 1.549167 10 1 0 1.256383 -0.449444 2.561014 11 16 0 1.420641 0.376399 -0.746341 12 8 0 0.674426 -0.820747 -1.164850 13 8 0 2.773727 0.472425 -0.294924 14 6 0 -1.664011 2.094253 0.197389 15 1 0 -2.574173 2.219373 -0.369037 16 1 0 -1.305718 3.017537 0.626383 17 6 0 -2.709421 -0.474135 -0.881829 18 1 0 -3.385300 0.352670 -1.050625 19 1 0 -3.063823 -1.403409 -1.304968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388540 0.000000 3 C 2.487571 1.488615 0.000000 4 C 2.893029 2.514711 1.488036 0.000000 5 C 2.422606 2.755444 2.504437 1.477904 0.000000 6 C 1.412067 2.401451 2.862451 2.484876 1.387967 7 H 1.085426 2.159921 3.465129 3.976362 3.402116 8 H 2.165615 1.091548 2.212077 3.487416 3.831489 9 H 3.412507 3.844247 3.485331 2.194383 1.091656 10 H 2.167236 3.388040 3.950263 3.463561 2.157058 11 S 3.067855 2.954818 3.109722 2.760385 2.304962 12 O 2.529782 1.942833 2.465532 2.884045 2.871781 13 O 3.703925 4.020422 4.407200 3.903715 2.979810 14 C 4.221935 3.776799 2.491160 1.341342 2.460335 15 H 4.919807 4.232028 2.778504 2.137599 3.465715 16 H 4.875459 4.649254 3.489538 2.135032 2.730978 17 C 3.651191 2.458856 1.339835 2.498037 3.768414 18 H 4.568772 3.468205 2.136285 2.789126 4.228394 19 H 4.009639 2.721464 2.135313 3.495853 4.638487 6 7 8 9 10 6 C 0.000000 7 H 2.170743 0.000000 8 H 3.398181 2.516213 0.000000 9 H 2.151763 4.303476 4.914650 0.000000 10 H 1.091958 2.492362 4.298954 2.485561 0.000000 11 S 2.753480 3.842505 3.641073 2.783878 3.412857 12 O 2.935158 3.216204 2.318358 3.723028 3.789275 13 O 3.149775 4.231300 4.684831 3.107200 3.362820 14 C 3.677571 5.300700 4.663155 2.671145 4.537160 15 H 4.590527 5.984468 4.956114 3.750105 5.511891 16 H 4.052448 5.934395 5.603130 2.487661 4.725158 17 C 4.173807 4.504627 2.692779 4.666445 5.251797 18 H 4.875159 5.480897 3.771500 4.961156 5.935701 19 H 4.818553 4.673847 2.512128 5.607601 5.875376 11 12 13 14 15 11 S 0.000000 12 O 1.471444 0.000000 13 O 1.429629 2.614599 0.000000 14 C 3.654686 3.977588 4.750391 0.000000 15 H 4.415592 4.519850 5.626487 1.079300 0.000000 16 H 4.036461 4.675673 4.895740 1.079289 1.799140 17 C 4.218907 3.413307 5.595118 2.975602 2.745220 18 H 4.815623 4.227450 6.206371 2.748360 2.146409 19 H 4.856975 3.785979 6.214172 4.055883 3.773629 16 17 18 19 16 H 0.000000 17 C 4.054239 0.000000 18 H 3.773398 1.081161 0.000000 19 H 5.134765 1.080833 1.803289 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123588 -1.592756 1.193727 2 6 0 -0.677464 -1.554611 0.060192 3 6 0 -1.558538 -0.378866 -0.179201 4 6 0 -1.053476 0.914048 0.357023 5 6 0 0.204643 0.827593 1.127649 6 6 0 0.573222 -0.366770 1.731056 7 1 0 0.518092 -2.530908 1.571068 8 1 0 -0.881516 -2.457252 -0.518668 9 1 0 0.621753 1.770486 1.486376 10 1 0 1.308125 -0.374180 2.538666 11 16 0 1.397119 0.369599 -0.790969 12 8 0 0.653420 -0.844058 -1.163925 13 8 0 2.758232 0.488563 -0.370187 14 6 0 -1.683077 2.084095 0.173203 15 1 0 -2.605745 2.187110 -0.377215 16 1 0 -1.324496 3.020919 0.571504 17 6 0 -2.726938 -0.519505 -0.819685 18 1 0 -3.413629 0.296959 -0.995050 19 1 0 -3.081456 -1.462137 -1.212065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5583735 0.9421428 0.8593625 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 347.7708033397 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\Transition States\Ex 3\Alt DA-endo\opt-ts-alt-da-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007601 0.000290 0.000966 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644120970844E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0002 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 0.000046715 0.000020179 0.000055864 2 6 -0.000061100 0.000064090 -0.000053222 3 6 0.000082664 0.000008266 0.000047254 4 6 -0.000025391 -0.000093943 0.000099416 5 6 -0.000010984 0.000036149 -0.000190126 6 6 -0.000004023 -0.000093284 0.000050416 7 1 -0.000002481 -0.000010249 0.000006956 8 1 -0.000008170 0.000002362 -0.000004588 9 1 -0.000015977 0.000008391 0.000045034 10 1 -0.000004348 0.000002812 0.000017661 11 16 0.000000234 0.000109220 -0.000007594 12 8 -0.000024663 -0.000076160 -0.000037983 13 8 0.000043663 -0.000005009 0.000020796 14 6 0.000044692 0.000071904 -0.000022265 15 1 -0.000004663 0.000014392 -0.000005190 16 1 -0.000001457 0.000001995 -0.000000191 17 6 -0.000037553 -0.000063428 -0.000012631 18 1 -0.000013799 0.000001203 -0.000006821 19 1 -0.000003358 0.000001109 -0.000002786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190126 RMS 0.000048238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110800 RMS 0.000030525 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05839 0.00149 0.00805 0.01059 0.01116 Eigenvalues --- 0.01667 0.01812 0.01915 0.01971 0.02061 Eigenvalues --- 0.02468 0.02874 0.04115 0.04414 0.04560 Eigenvalues --- 0.05430 0.07107 0.07925 0.08528 0.08578 Eigenvalues --- 0.08850 0.10201 0.10497 0.10696 0.10806 Eigenvalues --- 0.10947 0.13914 0.14525 0.14856 0.15687 Eigenvalues --- 0.17981 0.20826 0.26005 0.26374 0.26853 Eigenvalues --- 0.26938 0.27266 0.27947 0.27966 0.28102 Eigenvalues --- 0.32510 0.36983 0.38042 0.39132 0.45945 Eigenvalues --- 0.50248 0.57425 0.61653 0.75461 0.76600 Eigenvalues --- 0.78978 Eigenvectors required to have negative eigenvalues: R6 R14 D36 D28 D1 1 0.80642 -0.18394 -0.18011 0.17889 0.16803 D11 D37 D30 R2 D4 1 -0.15449 -0.14694 0.14413 0.14100 0.12934 RFO step: Lambda0=3.200826335D-08 Lambda=-1.90964091D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00673804 RMS(Int)= 0.00000933 Iteration 2 RMS(Cart)= 0.00001647 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 2.62396 0.00006 0.00000 0.00001 0.00001 2.62397 R2 2.66842 -0.00006 0.00000 -0.00004 -0.00003 2.66838 R3 2.05116 0.00001 0.00000 0.00002 0.00002 2.05118 R4 2.81308 -0.00006 0.00000 -0.00017 -0.00017 2.81290 R5 2.06273 0.00000 0.00000 -0.00005 -0.00005 2.06267 R6 3.67142 0.00004 0.00000 0.00163 0.00163 3.67305 R7 2.81198 0.00000 0.00000 -0.00015 -0.00015 2.81183 R8 2.53192 0.00006 0.00000 0.00004 0.00004 2.53196 R9 2.79283 -0.00005 0.00000 -0.00015 -0.00015 2.79268 R10 2.53477 0.00006 0.00000 0.00010 0.00010 2.53487 R11 2.62288 0.00007 0.00000 0.00020 0.00020 2.62308 R12 2.06293 0.00002 0.00000 0.00011 0.00011 2.06304 R13 2.06350 0.00001 0.00000 0.00002 0.00002 2.06352 R14 2.78063 0.00011 0.00000 0.00020 0.00020 2.78082 R15 2.70161 0.00005 0.00000 0.00014 0.00014 2.70175 R16 2.03958 0.00001 0.00000 -0.00001 -0.00001 2.03958 R17 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 R18 2.04310 0.00001 0.00000 0.00003 0.00003 2.04313 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.06064 -0.00001 0.00000 -0.00022 -0.00023 2.06042 A2 2.11440 0.00001 0.00000 0.00012 0.00012 2.11452 A3 2.09717 0.00000 0.00000 0.00018 0.00019 2.09735 A4 2.08798 0.00002 0.00000 -0.00064 -0.00064 2.08733 A5 2.11536 -0.00001 0.00000 0.00039 0.00039 2.11576 A6 1.70037 0.00003 0.00000 -0.00021 -0.00021 1.70016 A7 2.04565 -0.00001 0.00000 0.00012 0.00012 2.04577 A8 1.58606 -0.00002 0.00000 0.00128 0.00128 1.58734 A9 1.66731 0.00000 0.00000 -0.00060 -0.00060 1.66671 A10 2.01243 -0.00001 0.00000 -0.00012 -0.00013 2.01230 A11 2.10611 -0.00007 0.00000 -0.00033 -0.00033 2.10579 A12 2.16452 0.00008 0.00000 0.00042 0.00043 2.16495 A13 2.01088 -0.00001 0.00000 -0.00028 -0.00029 2.01059 A14 2.15222 0.00008 0.00000 0.00029 0.00029 2.15251 A15 2.12007 -0.00007 0.00000 0.00001 0.00001 2.12008 A16 2.09796 0.00003 0.00000 0.00052 0.00052 2.09848 A17 2.03318 -0.00001 0.00000 -0.00022 -0.00022 2.03297 A18 2.09315 -0.00003 0.00000 -0.00070 -0.00070 2.09245 A19 2.09108 -0.00003 0.00000 -0.00008 -0.00008 2.09100 A20 2.08271 0.00002 0.00000 0.00015 0.00015 2.08286 A21 2.10145 0.00001 0.00000 -0.00009 -0.00009 2.10136 A22 2.24520 -0.00002 0.00000 -0.00057 -0.00057 2.24464 A23 2.08080 0.00002 0.00000 0.00032 0.00032 2.08112 A24 2.15845 0.00002 0.00000 0.00007 0.00007 2.15852 A25 2.15392 -0.00001 0.00000 0.00000 0.00000 2.15392 A26 1.97075 -0.00001 0.00000 -0.00008 -0.00008 1.97068 A27 2.15573 0.00001 0.00000 0.00002 0.00002 2.15574 A28 2.15451 0.00000 0.00000 0.00005 0.00005 2.15456 A29 1.97295 -0.00001 0.00000 -0.00007 -0.00007 1.97288 D1 -0.51183 -0.00001 0.00000 -0.00051 -0.00051 -0.51234 D2 2.91545 0.00001 0.00000 -0.00001 -0.00001 2.91544 D3 1.15092 -0.00001 0.00000 0.00074 0.00074 1.15166 D4 2.78822 -0.00001 0.00000 -0.00108 -0.00108 2.78714 D5 -0.06768 0.00000 0.00000 -0.00059 -0.00059 -0.06827 D6 -1.83221 -0.00002 0.00000 0.00017 0.00017 -1.83205 D7 0.00551 -0.00002 0.00000 -0.00250 -0.00250 0.00300 D8 -3.00152 -0.00001 0.00000 -0.00231 -0.00231 -3.00383 D9 2.99026 -0.00001 0.00000 -0.00194 -0.00194 2.98832 D10 -0.01677 -0.00001 0.00000 -0.00175 -0.00175 -0.01852 D11 0.53142 0.00002 0.00000 0.00593 0.00593 0.53735 D12 -2.59381 0.00002 0.00000 0.00755 0.00755 -2.58626 D13 -2.88465 0.00001 0.00000 0.00550 0.00550 -2.87915 D14 0.27330 0.00000 0.00000 0.00712 0.00712 0.28042 D15 -1.19739 0.00000 0.00000 0.00550 0.00550 -1.19189 D16 1.96057 -0.00001 0.00000 0.00712 0.00712 1.96769 D17 -0.89859 -0.00003 0.00000 0.00082 0.00082 -0.89776 D18 1.19657 0.00000 0.00000 0.00036 0.00036 1.19693 D19 -3.03684 -0.00002 0.00000 0.00059 0.00059 -3.03625 D20 -0.06850 -0.00001 0.00000 -0.00772 -0.00772 -0.07622 D21 3.08005 -0.00003 0.00000 -0.01048 -0.01048 3.06956 D22 3.05611 0.00000 0.00000 -0.00941 -0.00941 3.04670 D23 -0.07853 -0.00003 0.00000 -0.01217 -0.01217 -0.09070 D24 3.11235 0.00000 0.00000 -0.00158 -0.00158 3.11077 D25 -0.02616 0.00000 0.00000 -0.00156 -0.00156 -0.02772 D26 -0.01140 0.00000 0.00000 0.00019 0.00019 -0.01120 D27 3.13328 0.00000 0.00000 0.00021 0.00021 3.13350 D28 -0.41600 -0.00002 0.00000 0.00502 0.00502 -0.41098 D29 3.08762 0.00002 0.00000 0.00637 0.00637 3.09399 D30 2.71878 0.00000 0.00000 0.00773 0.00772 2.72651 D31 -0.06078 0.00004 0.00000 0.00907 0.00907 -0.05171 D32 -0.00024 0.00001 0.00000 0.00105 0.00105 0.00081 D33 3.12822 0.00001 0.00000 0.00081 0.00081 3.12903 D34 -3.13446 -0.00002 0.00000 -0.00187 -0.00187 -3.13633 D35 -0.00600 -0.00001 0.00000 -0.00212 -0.00212 -0.00812 D36 0.46933 0.00003 0.00000 0.00036 0.00036 0.46969 D37 -2.80829 0.00002 0.00000 0.00019 0.00019 -2.80811 D38 -3.04671 -0.00001 0.00000 -0.00092 -0.00092 -3.04763 D39 -0.04115 -0.00001 0.00000 -0.00110 -0.00110 -0.04224 D40 1.85684 -0.00001 0.00000 -0.00150 -0.00150 1.85534 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.022097 0.001800 NO RMS Displacement 0.006738 0.001200 NO Predicted change in Energy=-9.387962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090311 -1.624749 1.158707 2 6 0 -0.686164 -1.549037 0.010051 3 6 0 -1.554278 -0.360709 -0.213461 4 6 0 -1.048176 0.913985 0.363632 5 6 0 0.190871 0.795789 1.160346 6 6 0 0.536360 -0.417448 1.739523 7 1 0 0.470090 -2.575955 1.518074 8 1 0 -0.884041 -2.433323 -0.598469 9 1 0 0.606179 1.724987 1.555249 10 1 0 1.252196 -0.452493 2.563382 11 16 0 1.421797 0.381383 -0.743352 12 8 0 0.676429 -0.815047 -1.165768 13 8 0 2.774330 0.475867 -0.289717 14 6 0 -1.659170 2.095475 0.190128 15 1 0 -2.566842 2.221782 -0.380013 16 1 0 -1.299424 3.018984 0.617402 17 6 0 -2.713934 -0.476547 -0.874519 18 1 0 -3.392424 0.349024 -1.038932 19 1 0 -3.068970 -1.406235 -1.296215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388544 0.000000 3 C 2.487029 1.488524 0.000000 4 C 2.893693 2.514467 1.487958 0.000000 5 C 2.422626 2.755100 2.504073 1.477823 0.000000 6 C 1.412048 2.401276 2.861491 2.485265 1.388075 7 H 1.085436 2.160004 3.464621 3.977128 3.402145 8 H 2.165830 1.091519 2.212053 3.486695 3.830931 9 H 3.412344 3.844089 3.485116 2.194212 1.091713 10 H 2.167319 3.388089 3.949124 3.463794 2.157111 11 S 3.068428 2.955950 3.112637 2.758595 2.304555 12 O 2.530284 1.943696 2.467664 2.881471 2.870778 13 O 3.703306 4.020586 4.409367 3.902609 2.979813 14 C 4.223611 3.776458 2.491330 1.341394 2.460317 15 H 4.921780 4.231805 2.778900 2.137683 3.465710 16 H 4.877359 4.648847 3.489643 2.135076 2.731001 17 C 3.649132 2.458566 1.339857 2.498269 3.767945 18 H 4.566709 3.467974 2.136329 2.789599 4.228052 19 H 4.006925 2.721119 2.135363 3.496015 4.637906 6 7 8 9 10 6 C 0.000000 7 H 2.170849 0.000000 8 H 3.398160 2.516698 0.000000 9 H 2.151478 4.303255 4.914346 0.000000 10 H 1.091968 2.492679 4.299360 2.484972 0.000000 11 S 2.754414 3.842609 3.641490 2.784613 3.414470 12 O 2.935714 3.216580 2.318558 3.722988 3.790715 13 O 3.150291 4.229805 4.684270 3.108871 3.364360 14 C 3.679098 5.302778 4.661837 2.670697 4.538781 15 H 4.592148 5.986984 4.954749 3.749681 5.513653 16 H 4.054421 5.936812 5.601655 2.487028 4.727447 17 C 4.171464 4.502224 2.693266 4.666227 5.248802 18 H 4.872641 5.478394 3.771929 4.961035 5.932250 19 H 4.815787 4.670484 2.513101 5.607327 5.871847 11 12 13 14 15 11 S 0.000000 12 O 1.471548 0.000000 13 O 1.429705 2.614405 0.000000 14 C 3.647170 3.970468 4.744397 0.000000 15 H 4.407757 4.512045 5.620007 1.079297 0.000000 16 H 4.026616 4.667278 4.887308 1.079282 1.799088 17 C 4.225816 3.419644 5.600903 2.976793 2.747208 18 H 4.823395 4.233995 6.213393 2.750427 2.150112 19 H 4.865000 3.794013 6.220892 4.056935 3.775455 16 17 18 19 16 H 0.000000 17 C 4.055294 0.000000 18 H 3.775285 1.081179 0.000000 19 H 5.135736 1.080832 1.803261 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120011 -1.602669 1.180826 2 6 0 -0.681025 -1.553712 0.047688 3 6 0 -1.560956 -0.374942 -0.180185 4 6 0 -1.050608 0.913590 0.361342 5 6 0 0.205709 0.817982 1.133668 6 6 0 0.570813 -0.381789 1.728649 7 1 0 0.513141 -2.544531 1.550307 8 1 0 -0.886285 -2.450757 -0.539330 9 1 0 0.623555 1.757033 1.501670 10 1 0 1.304108 -0.396737 2.537629 11 16 0 1.398635 0.373785 -0.787422 12 8 0 0.651869 -0.834871 -1.170759 13 8 0 2.759850 0.484807 -0.364546 14 6 0 -1.672382 2.087968 0.178122 15 1 0 -2.592664 2.197982 -0.374924 16 1 0 -1.309365 3.021642 0.579773 17 6 0 -2.733594 -0.510232 -0.814088 18 1 0 -3.420469 0.308089 -0.979924 19 1 0 -3.091747 -1.449947 -1.210143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5594917 0.9423186 0.8587312 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 347.7664026955 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\Transition States\Ex 3\Alt DA-endo\opt-ts-alt-da-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003221 -0.000031 0.001213 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644082754462E-02 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0002 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 0.000008928 0.000016333 0.000034301 2 6 0.000038534 0.000021254 -0.000049565 3 6 -0.000016746 0.000000995 0.000001690 4 6 0.000014602 0.000004371 -0.000044763 5 6 -0.000030970 0.000039059 0.000046210 6 6 0.000022884 -0.000044457 -0.000010663 7 1 0.000002637 0.000002093 0.000001834 8 1 -0.000002068 -0.000006653 0.000002091 9 1 0.000019250 0.000010242 -0.000016201 10 1 0.000002932 -0.000002282 -0.000004646 11 16 -0.000006621 -0.000010281 0.000027440 12 8 -0.000049107 -0.000034146 0.000003856 13 8 -0.000000627 0.000004185 0.000001486 14 6 -0.000012945 -0.000004615 0.000023895 15 1 -0.000000379 0.000000412 -0.000000332 16 1 0.000000566 0.000000374 -0.000000750 17 6 0.000009480 0.000003704 -0.000016369 18 1 -0.000000762 -0.000001040 0.000000632 19 1 0.000000412 0.000000451 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049565 RMS 0.000019718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083722 RMS 0.000014583 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06016 0.00201 0.00777 0.01060 0.01143 Eigenvalues --- 0.01687 0.01829 0.01916 0.01975 0.02069 Eigenvalues --- 0.02467 0.02872 0.04164 0.04414 0.04574 Eigenvalues --- 0.05421 0.07114 0.07937 0.08528 0.08577 Eigenvalues --- 0.08832 0.10202 0.10496 0.10695 0.10806 Eigenvalues --- 0.10946 0.13920 0.14526 0.14857 0.15703 Eigenvalues --- 0.17986 0.20862 0.26005 0.26375 0.26853 Eigenvalues --- 0.26938 0.27265 0.27947 0.27969 0.28102 Eigenvalues --- 0.32581 0.36982 0.38049 0.39141 0.45946 Eigenvalues --- 0.50253 0.57414 0.61716 0.75469 0.76637 Eigenvalues --- 0.79303 Eigenvectors required to have negative eigenvalues: R6 R14 D36 D28 D1 1 0.80770 -0.18560 -0.17765 0.17087 0.16696 D11 D37 R2 D30 R1 1 -0.15913 -0.14409 0.14254 0.13341 -0.12949 RFO step: Lambda0=5.813606313D-08 Lambda=-4.84404016D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269218 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62397 0.00003 0.00000 -0.00004 -0.00004 2.62393 R2 2.66838 -0.00001 0.00000 0.00005 0.00005 2.66843 R3 2.05118 0.00000 0.00000 0.00001 0.00001 2.05118 R4 2.81290 0.00001 0.00000 0.00001 0.00001 2.81291 R5 2.06267 0.00000 0.00000 0.00004 0.00004 2.06271 R6 3.67305 -0.00007 0.00000 -0.00003 -0.00003 3.67302 R7 2.81183 0.00001 0.00000 0.00001 0.00001 2.81185 R8 2.53196 0.00000 0.00000 0.00002 0.00002 2.53199 R9 2.79268 0.00002 0.00000 0.00002 0.00002 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62308 0.00004 0.00000 -0.00009 -0.00009 2.62299 R12 2.06304 0.00001 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.78082 0.00000 0.00000 -0.00010 -0.00010 2.78072 R15 2.70175 0.00000 0.00000 -0.00004 -0.00004 2.70171 R16 2.03958 0.00000 0.00000 0.00001 0.00001 2.03958 R17 2.03955 0.00000 0.00000 0.00001 0.00001 2.03955 R18 2.04313 0.00000 0.00000 -0.00001 -0.00001 2.04312 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.06042 0.00000 0.00000 0.00011 0.00011 2.06052 A2 2.11452 0.00000 0.00000 -0.00003 -0.00003 2.11449 A3 2.09735 -0.00001 0.00000 -0.00010 -0.00010 2.09725 A4 2.08733 0.00000 0.00000 0.00036 0.00035 2.08769 A5 2.11576 0.00000 0.00000 -0.00019 -0.00019 2.11557 A6 1.70016 -0.00001 0.00000 0.00012 0.00012 1.70028 A7 2.04577 0.00000 0.00000 -0.00008 -0.00008 2.04569 A8 1.58734 0.00000 0.00000 -0.00061 -0.00061 1.58673 A9 1.66671 0.00001 0.00000 0.00019 0.00019 1.66690 A10 2.01230 0.00000 0.00000 0.00007 0.00007 2.01237 A11 2.10579 0.00000 0.00000 -0.00002 -0.00002 2.10577 A12 2.16495 0.00000 0.00000 -0.00004 -0.00004 2.16490 A13 2.01059 0.00001 0.00000 0.00014 0.00013 2.01072 A14 2.15251 0.00000 0.00000 0.00002 0.00002 2.15254 A15 2.12008 -0.00001 0.00000 -0.00016 -0.00016 2.11991 A16 2.09848 -0.00001 0.00000 -0.00010 -0.00010 2.09838 A17 2.03297 0.00001 0.00000 0.00013 0.00013 2.03310 A18 2.09245 0.00001 0.00000 0.00024 0.00024 2.09269 A19 2.09100 0.00001 0.00000 0.00001 0.00001 2.09101 A20 2.08286 -0.00001 0.00000 -0.00005 -0.00005 2.08281 A21 2.10136 0.00000 0.00000 0.00006 0.00006 2.10142 A22 2.24464 0.00001 0.00000 0.00024 0.00024 2.24487 A23 2.08112 -0.00008 0.00000 -0.00035 -0.00035 2.08077 A24 2.15852 0.00000 0.00000 0.00002 0.00002 2.15853 A25 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A26 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A27 2.15574 0.00000 0.00000 0.00003 0.00003 2.15578 A28 2.15456 0.00000 0.00000 -0.00003 -0.00003 2.15453 A29 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 D1 -0.51234 0.00000 0.00000 0.00041 0.00041 -0.51193 D2 2.91544 -0.00001 0.00000 0.00009 0.00009 2.91553 D3 1.15166 0.00000 0.00000 -0.00016 -0.00016 1.15150 D4 2.78714 0.00001 0.00000 0.00061 0.00061 2.78775 D5 -0.06827 0.00000 0.00000 0.00029 0.00029 -0.06797 D6 -1.83205 0.00000 0.00000 0.00004 0.00004 -1.83201 D7 0.00300 0.00001 0.00000 0.00107 0.00107 0.00408 D8 -3.00383 0.00001 0.00000 0.00090 0.00090 -3.00293 D9 2.98832 0.00001 0.00000 0.00088 0.00088 2.98920 D10 -0.01852 0.00000 0.00000 0.00071 0.00071 -0.01780 D11 0.53735 -0.00001 0.00000 -0.00261 -0.00261 0.53473 D12 -2.58626 -0.00001 0.00000 -0.00335 -0.00335 -2.58961 D13 -2.87915 0.00000 0.00000 -0.00233 -0.00233 -2.88148 D14 0.28042 -0.00001 0.00000 -0.00306 -0.00306 0.27736 D15 -1.19189 0.00000 0.00000 -0.00244 -0.00244 -1.19432 D16 1.96769 0.00000 0.00000 -0.00317 -0.00317 1.96452 D17 -0.89776 0.00001 0.00000 -0.00033 -0.00033 -0.89810 D18 1.19693 0.00000 0.00000 -0.00006 -0.00006 1.19687 D19 -3.03625 0.00001 0.00000 -0.00020 -0.00020 -3.03645 D20 -0.07622 0.00001 0.00000 0.00311 0.00311 -0.07312 D21 3.06956 0.00001 0.00000 0.00397 0.00397 3.07353 D22 3.04670 0.00001 0.00000 0.00387 0.00387 3.05057 D23 -0.09070 0.00001 0.00000 0.00473 0.00473 -0.08597 D24 3.11077 0.00000 0.00000 0.00061 0.00061 3.11137 D25 -0.02772 0.00000 0.00000 0.00062 0.00062 -0.02710 D26 -0.01120 0.00000 0.00000 -0.00020 -0.00020 -0.01140 D27 3.13350 0.00000 0.00000 -0.00019 -0.00019 3.13331 D28 -0.41098 0.00001 0.00000 -0.00176 -0.00176 -0.41274 D29 3.09399 -0.00001 0.00000 -0.00261 -0.00261 3.09138 D30 2.72651 0.00000 0.00000 -0.00260 -0.00260 2.72390 D31 -0.05171 -0.00002 0.00000 -0.00345 -0.00345 -0.05516 D32 0.00081 0.00000 0.00000 -0.00029 -0.00029 0.00052 D33 3.12903 0.00000 0.00000 -0.00020 -0.00020 3.12882 D34 -3.13633 0.00000 0.00000 0.00062 0.00062 -3.13571 D35 -0.00812 0.00000 0.00000 0.00071 0.00071 -0.00741 D36 0.46969 -0.00002 0.00000 -0.00046 -0.00046 0.46923 D37 -2.80811 -0.00001 0.00000 -0.00029 -0.00029 -2.80840 D38 -3.04763 0.00000 0.00000 0.00039 0.00039 -3.04724 D39 -0.04224 0.00001 0.00000 0.00056 0.00056 -0.04169 D40 1.85534 0.00000 0.00000 0.00053 0.00053 1.85586 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.009266 0.001800 NO RMS Displacement 0.002692 0.001200 NO Predicted change in Energy=-2.131337D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090025 -1.624157 1.160014 2 6 0 -0.686847 -1.549222 0.011599 3 6 0 -1.553980 -0.360498 -0.213647 4 6 0 -1.048397 0.914080 0.364175 5 6 0 0.191401 0.796335 1.159805 6 6 0 0.537238 -0.416559 1.739375 7 1 0 0.469418 -2.575214 1.520198 8 1 0 -0.885555 -2.434216 -0.595655 9 1 0 0.607687 1.725785 1.553078 10 1 0 1.254022 -0.451299 2.562419 11 16 0 1.421181 0.379439 -0.744730 12 8 0 0.675539 -0.817264 -1.165698 13 8 0 2.773933 0.474576 -0.291961 14 6 0 -1.660956 2.095108 0.193048 15 1 0 -2.569518 2.221163 -0.375734 16 1 0 -1.301640 3.018462 0.621029 17 6 0 -2.712089 -0.475725 -0.877545 18 1 0 -3.389644 0.350233 -1.043835 19 1 0 -3.066679 -1.405289 -1.299887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388525 0.000000 3 C 2.487274 1.488530 0.000000 4 C 2.893443 2.514535 1.487965 0.000000 5 C 2.422614 2.755237 2.504194 1.477832 0.000000 6 C 1.412073 2.401357 2.861927 2.485158 1.388026 7 H 1.085440 2.159972 3.464870 3.976848 3.402134 8 H 2.165716 1.091539 2.212020 3.486958 3.831179 9 H 3.412416 3.844171 3.485211 2.194304 1.091712 10 H 2.167308 3.388081 3.949641 3.463765 2.157100 11 S 3.068293 2.955596 3.111453 2.759407 2.305084 12 O 2.530383 1.943679 2.466940 2.882711 2.871594 13 O 3.703548 4.020561 4.408437 3.903061 2.980038 14 C 4.223019 3.776632 2.491354 1.341395 2.460214 15 H 4.921197 4.232054 2.778950 2.137695 3.465644 16 H 4.876592 4.648990 3.489660 2.135071 2.730805 17 C 3.649984 2.458572 1.339870 2.498258 3.768180 18 H 4.567632 3.467994 2.136355 2.789597 4.228347 19 H 4.007966 2.721086 2.135360 3.496003 4.638137 6 7 8 9 10 6 C 0.000000 7 H 2.170812 0.000000 8 H 3.398182 2.516479 0.000000 9 H 2.151583 4.303346 4.914513 0.000000 10 H 1.091966 2.492557 4.299207 2.485199 0.000000 11 S 2.754223 3.842619 3.641416 2.784662 3.413987 12 O 2.935837 3.216661 2.318728 3.723365 3.790439 13 O 3.150119 4.230358 4.684566 3.108426 3.363757 14 C 3.678539 5.302049 4.662411 2.670734 4.538193 15 H 4.591644 5.986228 4.955467 3.749713 5.513098 16 H 4.053583 5.935854 5.602244 2.487018 4.726483 17 C 4.172516 4.503222 2.692838 4.666421 5.250141 18 H 4.873872 5.479495 3.771536 4.961326 5.933899 19 H 4.816940 4.671786 2.512357 5.607495 5.873326 11 12 13 14 15 11 S 0.000000 12 O 1.471494 0.000000 13 O 1.429682 2.614484 0.000000 14 C 3.650002 3.973325 4.746535 0.000000 15 H 4.410644 4.515139 5.622282 1.079300 0.000000 16 H 4.030322 4.670592 4.890317 1.079286 1.799092 17 C 4.222897 3.416973 5.598430 2.976614 2.746879 18 H 4.820203 4.231266 6.210512 2.750060 2.149267 19 H 4.861516 3.790512 6.217922 4.056808 3.775233 16 17 18 19 16 H 0.000000 17 C 4.055173 0.000000 18 H 3.775047 1.081175 0.000000 19 H 5.135645 1.080832 1.803254 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121412 -1.598761 1.186048 2 6 0 -0.679747 -1.554058 0.052846 3 6 0 -1.560009 -0.376443 -0.179709 4 6 0 -1.051780 0.913789 0.359777 5 6 0 0.205152 0.821792 1.131560 6 6 0 0.571804 -0.375857 1.729741 7 1 0 0.515136 -2.539170 1.558598 8 1 0 -0.884623 -2.453353 -0.530894 9 1 0 0.622771 1.762372 1.495891 10 1 0 1.305817 -0.387843 2.538116 11 16 0 1.397978 0.372077 -0.788944 12 8 0 0.652451 -0.838536 -1.168286 13 8 0 2.759144 0.486239 -0.366825 14 6 0 -1.676346 2.086620 0.176139 15 1 0 -2.597456 2.194107 -0.376031 16 1 0 -1.314916 3.021471 0.576489 17 6 0 -2.730832 -0.513942 -0.816515 18 1 0 -3.417695 0.303572 -0.986304 19 1 0 -3.087375 -1.454848 -1.211194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588234 0.9422409 0.8590145 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 347.7636282017 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\Transition States\Ex 3\Alt DA-endo\opt-ts-alt-da-endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001281 0.000012 -0.000465 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644061499042E-02 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0002 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 0.000001986 -0.000000312 -0.000001137 2 6 -0.000003849 -0.000000408 0.000001185 3 6 0.000000283 -0.000000066 0.000000370 4 6 0.000000950 -0.000000262 -0.000001250 5 6 0.000000299 0.000002789 -0.000001618 6 6 0.000000989 -0.000001943 0.000000300 7 1 0.000000111 -0.000000052 0.000000125 8 1 0.000000011 0.000000034 -0.000000367 9 1 -0.000000411 -0.000000021 0.000000524 10 1 -0.000000195 -0.000000031 0.000000381 11 16 -0.000000105 0.000002841 0.000000298 12 8 -0.000000442 -0.000002602 0.000000073 13 8 0.000000183 0.000000102 0.000000938 14 6 0.000000229 0.000000408 0.000000862 15 1 -0.000000027 0.000000117 -0.000000150 16 1 0.000000033 -0.000000004 -0.000000048 17 6 0.000000091 -0.000000586 -0.000000388 18 1 -0.000000146 -0.000000016 -0.000000074 19 1 0.000000011 0.000000012 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003849 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004470 RMS 0.000000914 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05901 0.00196 0.00790 0.01056 0.01143 Eigenvalues --- 0.01693 0.01827 0.01916 0.01980 0.02087 Eigenvalues --- 0.02481 0.02880 0.04154 0.04414 0.04572 Eigenvalues --- 0.05454 0.07148 0.07950 0.08528 0.08578 Eigenvalues --- 0.08846 0.10203 0.10496 0.10695 0.10807 Eigenvalues --- 0.10947 0.13930 0.14537 0.14857 0.15725 Eigenvalues --- 0.17993 0.21057 0.26006 0.26375 0.26853 Eigenvalues --- 0.26938 0.27264 0.27947 0.27976 0.28103 Eigenvalues --- 0.32620 0.36985 0.38063 0.39162 0.45954 Eigenvalues --- 0.50264 0.57404 0.61761 0.75476 0.76664 Eigenvalues --- 0.79680 Eigenvectors required to have negative eigenvalues: R6 R14 D36 D28 D1 1 0.80467 -0.18460 -0.18152 0.17490 0.16799 D11 D37 R2 D30 R1 1 -0.15986 -0.14626 0.14144 0.13564 -0.12854 RFO step: Lambda0=3.052190098D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 0.00000 0.00000 0.00000 0.00000 2.62393 R2 2.66843 0.00000 0.00000 0.00000 0.00000 2.66843 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R4 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67302 0.00000 0.00000 0.00002 0.00002 3.67304 R7 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62299 0.00000 0.00000 0.00001 0.00001 2.62300 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.78072 0.00000 0.00000 0.00001 0.00001 2.78073 R15 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A2 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A3 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A4 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 A5 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A6 1.70028 0.00000 0.00000 -0.00003 -0.00003 1.70024 A7 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A8 1.58673 0.00000 0.00000 0.00000 0.00000 1.58673 A9 1.66690 0.00000 0.00000 0.00001 0.00001 1.66691 A10 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10577 A12 2.16490 0.00000 0.00000 0.00000 0.00000 2.16491 A13 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A14 2.15254 0.00000 0.00000 0.00001 0.00001 2.15254 A15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A16 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A17 2.03310 0.00000 0.00000 0.00000 0.00000 2.03309 A18 2.09269 0.00000 0.00000 -0.00001 -0.00001 2.09269 A19 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A20 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A21 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A22 2.24487 0.00000 0.00000 -0.00001 -0.00001 2.24486 A23 2.08077 0.00000 0.00000 0.00000 0.00000 2.08078 A24 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A27 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A28 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -0.51193 0.00000 0.00000 0.00003 0.00003 -0.51190 D2 2.91553 0.00000 0.00000 0.00000 0.00000 2.91553 D3 1.15150 0.00000 0.00000 0.00001 0.00001 1.15151 D4 2.78775 0.00000 0.00000 0.00003 0.00003 2.78778 D5 -0.06797 0.00000 0.00000 0.00000 0.00000 -0.06798 D6 -1.83201 0.00000 0.00000 0.00001 0.00001 -1.83200 D7 0.00408 0.00000 0.00000 -0.00002 -0.00002 0.00406 D8 -3.00293 0.00000 0.00000 -0.00002 -0.00002 -3.00295 D9 2.98920 0.00000 0.00000 -0.00001 -0.00001 2.98919 D10 -0.01780 0.00000 0.00000 -0.00002 -0.00002 -0.01782 D11 0.53473 0.00000 0.00000 -0.00003 -0.00003 0.53470 D12 -2.58961 0.00000 0.00000 -0.00005 -0.00005 -2.58966 D13 -2.88148 0.00000 0.00000 0.00000 0.00000 -2.88148 D14 0.27736 0.00000 0.00000 -0.00002 -0.00002 0.27734 D15 -1.19432 0.00000 0.00000 0.00001 0.00001 -1.19432 D16 1.96452 0.00000 0.00000 -0.00001 -0.00001 1.96451 D17 -0.89810 0.00000 0.00000 -0.00006 -0.00006 -0.89816 D18 1.19687 0.00000 0.00000 -0.00006 -0.00006 1.19681 D19 -3.03645 0.00000 0.00000 -0.00006 -0.00006 -3.03651 D20 -0.07312 0.00000 0.00000 0.00003 0.00003 -0.07309 D21 3.07353 0.00000 0.00000 0.00004 0.00004 3.07357 D22 3.05057 0.00000 0.00000 0.00004 0.00004 3.05061 D23 -0.08597 0.00000 0.00000 0.00005 0.00005 -0.08592 D24 3.11137 0.00000 0.00000 0.00001 0.00001 3.11138 D25 -0.02710 0.00000 0.00000 0.00001 0.00001 -0.02709 D26 -0.01140 0.00000 0.00000 -0.00001 -0.00001 -0.01141 D27 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D28 -0.41274 0.00000 0.00000 -0.00001 -0.00001 -0.41275 D29 3.09138 0.00000 0.00000 0.00001 0.00001 3.09139 D30 2.72390 0.00000 0.00000 -0.00003 -0.00003 2.72388 D31 -0.05516 0.00000 0.00000 0.00000 0.00000 -0.05516 D32 0.00052 0.00000 0.00000 -0.00001 -0.00001 0.00051 D33 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D34 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D35 -0.00741 0.00000 0.00000 0.00001 0.00001 -0.00740 D36 0.46923 0.00000 0.00000 0.00001 0.00001 0.46924 D37 -2.80840 0.00000 0.00000 0.00001 0.00001 -2.80839 D38 -3.04724 0.00000 0.00000 -0.00001 -0.00001 -3.04725 D39 -0.04169 0.00000 0.00000 -0.00001 -0.00001 -0.04170 D40 1.85586 0.00000 0.00000 0.00003 0.00003 1.85589 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-2.351355D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,12) 1.9437 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,17) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,10) 1.092 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4715 -DE/DX = 0.0 ! ! R15 R(11,13) 1.4297 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0812 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0592 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.1511 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1636 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6158 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.2131 -DE/DX = 0.0 ! ! A6 A(1,2,12) 97.4187 -DE/DX = 0.0 ! ! A7 A(3,2,8) 117.2095 -DE/DX = 0.0 ! ! A8 A(3,2,12) 90.9128 -DE/DX = 0.0 ! ! A9 A(8,2,12) 95.5063 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3004 -DE/DX = 0.0 ! ! A11 A(2,3,17) 120.6518 -DE/DX = 0.0 ! ! A12 A(4,3,17) 124.0398 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2059 -DE/DX = 0.0 ! ! A14 A(3,4,14) 123.3313 -DE/DX = 0.0 ! ! A15 A(5,4,14) 121.4622 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2282 -DE/DX = 0.0 ! ! A17 A(4,5,9) 116.4878 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.9025 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.806 -DE/DX = 0.0 ! ! A20 A(1,6,10) 119.3361 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.4024 -DE/DX = 0.0 ! ! A22 A(12,11,13) 128.6217 -DE/DX = 0.0 ! ! A23 A(2,12,11) 119.2196 -DE/DX = 0.0 ! ! A24 A(4,14,15) 123.6748 -DE/DX = 0.0 ! ! A25 A(4,14,16) 123.4099 -DE/DX = 0.0 ! ! A26 A(15,14,16) 112.9114 -DE/DX = 0.0 ! ! A27 A(3,17,18) 123.5168 -DE/DX = 0.0 ! ! A28 A(3,17,19) 123.4457 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0372 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -29.3314 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.0477 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) 65.9758 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 159.7263 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -3.8945 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) -104.9664 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2336 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -172.0552 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 171.2687 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -1.0201 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 30.6379 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) -148.3739 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -165.0967 -DE/DX = 0.0 ! ! D14 D(8,2,3,17) 15.8915 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) -68.4297 -DE/DX = 0.0 ! ! D16 D(12,2,3,17) 112.5586 -DE/DX = 0.0 ! ! D17 D(1,2,12,11) -51.4571 -DE/DX = 0.0 ! ! D18 D(3,2,12,11) 68.5754 -DE/DX = 0.0 ! ! D19 D(8,2,12,11) -173.9756 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -4.1892 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) 176.1003 -DE/DX = 0.0 ! ! D22 D(17,3,4,5) 174.7848 -DE/DX = 0.0 ! ! D23 D(17,3,4,14) -4.9257 -DE/DX = 0.0 ! ! D24 D(2,3,17,18) 178.2686 -DE/DX = 0.0 ! ! D25 D(2,3,17,19) -1.5527 -DE/DX = 0.0 ! ! D26 D(4,3,17,18) -0.6532 -DE/DX = 0.0 ! ! D27 D(4,3,17,19) 179.5255 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -23.6483 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 177.1232 -DE/DX = 0.0 ! ! D30 D(14,4,5,6) 156.0681 -DE/DX = 0.0 ! ! D31 D(14,4,5,9) -3.1604 -DE/DX = 0.0 ! ! D32 D(3,4,14,15) 0.0299 -DE/DX = 0.0 ! ! D33 D(3,4,14,16) 179.2683 -DE/DX = 0.0 ! ! D34 D(5,4,14,15) -179.663 -DE/DX = 0.0 ! ! D35 D(5,4,14,16) -0.4246 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 26.885 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -160.9095 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -174.5939 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -2.3884 -DE/DX = 0.0 ! ! D40 D(13,11,12,2) 106.3332 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090025 -1.624157 1.160014 2 6 0 -0.686847 -1.549222 0.011599 3 6 0 -1.553980 -0.360498 -0.213647 4 6 0 -1.048397 0.914080 0.364175 5 6 0 0.191401 0.796335 1.159805 6 6 0 0.537238 -0.416559 1.739375 7 1 0 0.469418 -2.575214 1.520198 8 1 0 -0.885555 -2.434216 -0.595655 9 1 0 0.607687 1.725785 1.553078 10 1 0 1.254022 -0.451299 2.562419 11 16 0 1.421181 0.379439 -0.744730 12 8 0 0.675539 -0.817264 -1.165698 13 8 0 2.773933 0.474576 -0.291961 14 6 0 -1.660956 2.095108 0.193048 15 1 0 -2.569518 2.221163 -0.375734 16 1 0 -1.301640 3.018462 0.621029 17 6 0 -2.712089 -0.475725 -0.877545 18 1 0 -3.389644 0.350233 -1.043835 19 1 0 -3.066679 -1.405289 -1.299887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388525 0.000000 3 C 2.487274 1.488530 0.000000 4 C 2.893443 2.514535 1.487965 0.000000 5 C 2.422614 2.755237 2.504194 1.477832 0.000000 6 C 1.412073 2.401357 2.861927 2.485158 1.388026 7 H 1.085440 2.159972 3.464870 3.976848 3.402134 8 H 2.165716 1.091539 2.212020 3.486958 3.831179 9 H 3.412416 3.844171 3.485211 2.194304 1.091712 10 H 2.167308 3.388081 3.949641 3.463765 2.157100 11 S 3.068293 2.955596 3.111453 2.759407 2.305084 12 O 2.530383 1.943679 2.466940 2.882711 2.871594 13 O 3.703548 4.020561 4.408437 3.903061 2.980038 14 C 4.223019 3.776632 2.491354 1.341395 2.460214 15 H 4.921197 4.232054 2.778950 2.137695 3.465644 16 H 4.876592 4.648990 3.489660 2.135071 2.730805 17 C 3.649984 2.458572 1.339870 2.498258 3.768180 18 H 4.567632 3.467994 2.136355 2.789597 4.228347 19 H 4.007966 2.721086 2.135360 3.496003 4.638137 6 7 8 9 10 6 C 0.000000 7 H 2.170812 0.000000 8 H 3.398182 2.516479 0.000000 9 H 2.151583 4.303346 4.914513 0.000000 10 H 1.091966 2.492557 4.299207 2.485199 0.000000 11 S 2.754223 3.842619 3.641416 2.784662 3.413987 12 O 2.935837 3.216661 2.318728 3.723365 3.790439 13 O 3.150119 4.230358 4.684566 3.108426 3.363757 14 C 3.678539 5.302049 4.662411 2.670734 4.538193 15 H 4.591644 5.986228 4.955467 3.749713 5.513098 16 H 4.053583 5.935854 5.602244 2.487018 4.726483 17 C 4.172516 4.503222 2.692838 4.666421 5.250141 18 H 4.873872 5.479495 3.771536 4.961326 5.933899 19 H 4.816940 4.671786 2.512357 5.607495 5.873326 11 12 13 14 15 11 S 0.000000 12 O 1.471494 0.000000 13 O 1.429682 2.614484 0.000000 14 C 3.650002 3.973325 4.746535 0.000000 15 H 4.410644 4.515139 5.622282 1.079300 0.000000 16 H 4.030322 4.670592 4.890317 1.079286 1.799092 17 C 4.222897 3.416973 5.598430 2.976614 2.746879 18 H 4.820203 4.231266 6.210512 2.750060 2.149267 19 H 4.861516 3.790512 6.217922 4.056808 3.775233 16 17 18 19 16 H 0.000000 17 C 4.055173 0.000000 18 H 3.775047 1.081175 0.000000 19 H 5.135645 1.080832 1.803254 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121412 -1.598761 1.186048 2 6 0 -0.679747 -1.554058 0.052846 3 6 0 -1.560009 -0.376443 -0.179709 4 6 0 -1.051780 0.913789 0.359777 5 6 0 0.205152 0.821792 1.131560 6 6 0 0.571804 -0.375857 1.729741 7 1 0 0.515136 -2.539170 1.558598 8 1 0 -0.884623 -2.453353 -0.530894 9 1 0 0.622771 1.762372 1.495891 10 1 0 1.305817 -0.387843 2.538116 11 16 0 1.397978 0.372077 -0.788944 12 8 0 0.652451 -0.838536 -1.168286 13 8 0 2.759144 0.486239 -0.366825 14 6 0 -1.676346 2.086620 0.176139 15 1 0 -2.597456 2.194107 -0.376031 16 1 0 -1.314916 3.021471 0.576489 17 6 0 -2.730832 -0.513942 -0.816515 18 1 0 -3.417695 0.303572 -0.986304 19 1 0 -3.087375 -1.454848 -1.211194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588234 0.9422409 0.8590145 ********************************************************************** 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 -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.10121 -0.27314 -0.14403 0.35313 0.16289 2 1PX 0.00171 0.03621 0.02180 0.02675 -0.07560 3 1PY 0.04798 -0.09256 -0.04755 0.08848 -0.04915 4 1PZ -0.02355 0.05759 0.00838 0.00738 -0.09755 5 2 C 1S 0.08924 -0.31021 -0.14158 0.10935 0.37108 6 1PX 0.02673 -0.01369 0.03191 0.12448 -0.05112 7 1PY 0.03927 -0.09045 -0.02804 -0.04170 0.01022 8 1PZ 0.01721 -0.04570 -0.04842 0.11697 -0.00384 9 3 C 1S 0.07717 -0.33122 -0.20276 -0.31857 0.28879 10 1PX 0.03658 -0.05967 0.00520 0.13757 -0.07032 11 1PY 0.00483 -0.00399 -0.01203 -0.09000 -0.19271 12 1PZ 0.01453 -0.03318 -0.02214 0.06772 -0.07199 13 4 C 1S 0.09589 -0.31217 -0.20571 -0.29256 -0.33516 14 1PX 0.03571 -0.02283 0.00693 0.14013 -0.05901 15 1PY -0.02633 0.06634 0.01799 -0.06308 -0.17928 16 1PZ 0.00353 -0.00079 -0.00964 0.08624 -0.06568 17 5 C 1S 0.14401 -0.26341 -0.17426 0.14106 -0.34807 18 1PX 0.01457 0.06249 0.03114 0.09305 0.05650 19 1PY -0.04761 0.08561 0.03550 -0.13503 -0.03348 20 1PZ -0.03497 0.02214 -0.00339 0.08529 0.01380 21 6 C 1S 0.13045 -0.26547 -0.16748 0.38709 -0.13408 22 1PX -0.01133 0.06620 0.03451 -0.02425 0.00240 23 1PY 0.01379 0.00094 -0.01110 -0.04453 -0.13034 24 1PZ -0.05633 0.08341 0.03587 -0.05445 0.00742 25 7 H 1S 0.02615 -0.07595 -0.04270 0.13015 0.06584 26 8 H 1S 0.02157 -0.09746 -0.04474 0.02227 0.17205 27 9 H 1S 0.04678 -0.07389 -0.06399 0.03667 -0.16196 28 10 H 1S 0.03842 -0.07348 -0.05425 0.14774 -0.05682 29 11 S 1S 0.60943 0.10616 0.10003 -0.04457 -0.02019 30 1PX 0.12717 0.26907 -0.26939 -0.00179 0.05262 31 1PY -0.16398 0.07768 -0.24161 0.01685 -0.02017 32 1PZ 0.06217 0.02621 -0.14683 0.04498 -0.02512 33 1D 0 -0.04558 -0.01299 -0.01207 0.00824 -0.00665 34 1D+1 0.04296 0.02580 -0.00205 -0.00744 0.00662 35 1D-1 0.02214 -0.00053 0.02333 -0.00652 -0.00421 36 1D+2 0.03780 0.04198 -0.05626 -0.00152 0.00712 37 1D-2 0.05141 -0.00478 0.04213 -0.00734 0.00320 38 12 O 1S 0.38058 -0.21638 0.61728 -0.07581 0.03553 39 1PX 0.12130 0.03938 0.10596 -0.01916 -0.03750 40 1PY 0.16579 -0.03561 0.17023 -0.03688 -0.03340 41 1PZ 0.08654 -0.05816 0.03299 0.02403 0.02382 42 13 O 1S 0.46273 0.40687 -0.38586 -0.02775 0.07630 43 1PX -0.25083 -0.14054 0.09902 0.01003 -0.00910 44 1PY -0.04849 -0.00708 -0.02096 0.00249 -0.00684 45 1PZ -0.07111 -0.05442 0.01866 0.01520 -0.01369 46 14 C 1S 0.02724 -0.13589 -0.11834 -0.31357 -0.33670 47 1PX 0.01406 -0.03615 -0.02340 -0.02108 -0.08534 48 1PY -0.01845 0.07561 0.05403 0.10386 0.07290 49 1PZ 0.00298 -0.00849 -0.00912 0.00721 -0.03918 50 15 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10424 51 16 H 1S 0.00968 -0.04319 -0.04042 -0.10477 -0.14793 52 17 C 1S 0.01832 -0.14986 -0.12291 -0.34720 0.30610 53 1PX 0.01550 -0.07823 -0.04869 -0.08864 0.09072 54 1PY 0.00215 -0.00971 -0.00983 -0.04355 -0.04505 55 1PZ 0.00751 -0.04283 -0.03231 -0.05185 0.03913 56 18 H 1S 0.00557 -0.05135 -0.04642 -0.15121 0.08968 57 19 H 1S 0.00530 -0.04992 -0.04146 -0.11961 0.14042 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 1 1 C 1S -0.25401 0.31615 -0.10320 0.12719 -0.23287 2 1PX 0.10199 0.13683 -0.08779 -0.03483 -0.00722 3 1PY 0.12111 0.02039 -0.09786 -0.09384 0.15079 4 1PZ 0.15137 0.15803 -0.14988 -0.04464 0.01538 5 2 C 1S -0.33719 -0.19081 0.25699 0.01062 0.12450 6 1PX -0.09978 0.10036 -0.00880 0.02734 -0.19029 7 1PY 0.07612 -0.08590 -0.18247 -0.07816 0.11421 8 1PZ -0.08853 0.09586 -0.09869 0.12712 -0.14077 9 3 C 1S 0.11432 -0.15251 -0.23520 -0.09448 0.19070 10 1PX -0.19108 -0.21737 -0.07345 -0.05183 0.08651 11 1PY 0.01451 0.05182 -0.27496 -0.00484 -0.16361 12 1PZ -0.09951 -0.09086 -0.11063 -0.01139 -0.00705 13 4 C 1S -0.13669 -0.13257 -0.22259 -0.01158 -0.20530 14 1PX 0.08547 -0.19023 0.12506 0.08293 -0.15203 15 1PY -0.14358 0.18825 0.25552 0.04219 -0.01516 16 1PZ 0.03765 -0.06497 0.12047 0.01198 -0.10744 17 5 C 1S 0.27440 -0.24973 0.27639 0.03125 -0.13711 18 1PX 0.11085 0.08292 0.11752 0.00704 0.19286 19 1PY -0.09737 -0.06290 0.14263 0.07564 -0.14521 20 1PZ 0.10494 0.08881 0.10144 -0.12673 0.12193 21 6 C 1S 0.29102 0.27479 -0.05393 -0.15730 0.20193 22 1PX 0.03889 0.05561 0.02953 -0.02267 0.10864 23 1PY 0.18126 -0.22788 0.22440 -0.04581 0.08965 24 1PZ 0.02155 0.06787 -0.00052 -0.07957 0.08440 25 7 H 1S -0.12286 0.19089 -0.04571 0.08857 -0.18386 26 8 H 1S -0.14888 -0.08232 0.24117 -0.00358 0.06487 27 9 H 1S 0.11842 -0.10621 0.24489 0.03029 -0.06848 28 10 H 1S 0.15103 0.17471 -0.01379 -0.11609 0.17400 29 11 S 1S 0.03619 -0.02964 -0.05052 0.48304 0.18341 30 1PX -0.03571 0.03717 0.00155 -0.07596 -0.00604 31 1PY 0.00525 -0.05083 0.02051 0.04411 0.00632 32 1PZ 0.02392 -0.05018 0.04850 0.00854 -0.00186 33 1D 0 0.00806 -0.00297 0.00463 0.00743 0.00293 34 1D+1 -0.00346 0.00692 -0.00344 -0.00859 0.00190 35 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 36 1D+2 -0.00693 -0.00902 -0.00030 -0.01231 0.00127 37 1D-2 -0.00057 0.00460 -0.00454 -0.00297 0.00176 38 12 O 1S -0.03825 0.04949 0.10111 -0.46681 -0.17060 39 1PX 0.03850 0.07467 -0.06049 0.15652 0.00896 40 1PY 0.04800 0.00619 -0.09046 0.24144 0.09267 41 1PZ -0.03251 -0.03576 0.01851 0.06527 0.03340 42 13 O 1S -0.07645 0.00482 0.03299 -0.46372 -0.18797 43 1PX -0.00414 0.01110 0.01151 -0.22391 -0.10926 44 1PY 0.00240 -0.01337 0.00990 -0.00804 -0.01131 45 1PZ 0.01257 -0.01124 0.02396 -0.05706 -0.02905 46 14 C 1S -0.31826 0.32233 0.18888 -0.03280 0.23913 47 1PX -0.02456 -0.07423 0.01267 0.03137 -0.14366 48 1PY 0.02426 0.04530 0.17895 0.01054 0.16596 49 1PZ -0.00798 -0.03196 0.03872 0.00529 -0.06509 50 15 H 1S -0.12578 0.20264 0.08858 -0.02815 0.20767 51 16 H 1S -0.14102 0.15069 0.19035 -0.00354 0.15956 52 17 C 1S 0.36803 0.26026 0.17629 0.10777 -0.22133 53 1PX 0.01916 -0.08249 -0.11022 -0.07725 0.20030 54 1PY 0.00186 0.03998 -0.12431 -0.01262 -0.03575 55 1PZ 0.01034 -0.03102 -0.08885 -0.03645 0.08848 56 18 H 1S 0.15700 0.17643 0.08390 0.07624 -0.19597 57 19 H 1S 0.16220 0.12232 0.18649 0.08055 -0.14873 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 1 1 C 1S -0.05228 -0.06461 0.17647 0.04288 -0.02842 2 1PX -0.12412 -0.04545 -0.05920 0.27179 0.00264 3 1PY 0.30014 -0.15686 -0.19119 -0.01472 -0.09604 4 1PZ -0.18092 -0.22290 -0.01414 0.05141 -0.02317 5 2 C 1S -0.01957 0.09426 -0.12934 -0.10210 0.04283 6 1PX 0.13306 0.20466 0.04226 0.13318 -0.05151 7 1PY 0.20434 -0.23607 0.06833 0.13851 0.00177 8 1PZ 0.13776 -0.01720 0.23061 -0.21465 0.02403 9 3 C 1S -0.10336 -0.06992 0.18691 0.05001 -0.00996 10 1PX 0.12876 -0.01812 -0.19213 0.06231 0.10230 11 1PY 0.02650 0.31614 0.04841 0.01714 -0.00394 12 1PZ 0.08540 0.01138 -0.01154 -0.18026 0.00390 13 4 C 1S -0.09974 0.02633 -0.20384 -0.05284 0.00964 14 1PX 0.05170 -0.22608 0.00362 0.13469 0.01238 15 1PY -0.13610 -0.09883 -0.15463 -0.00290 0.00252 16 1PZ 0.01240 -0.17702 0.01704 -0.14162 -0.10042 17 5 C 1S -0.02102 0.01759 0.19871 -0.00591 -0.02199 18 1PX -0.04026 0.23078 0.13740 0.13697 0.08571 19 1PY -0.28380 -0.08692 0.15124 0.12920 0.05506 20 1PZ -0.06887 0.11489 0.11219 -0.24813 -0.05033 21 6 C 1S -0.03603 0.01092 -0.17094 -0.06872 -0.00835 22 1PX -0.21680 0.13296 -0.10666 0.15188 0.15644 23 1PY 0.05263 0.25665 0.10045 -0.18458 0.02353 24 1PZ -0.29297 0.01512 -0.11506 -0.09950 0.09061 25 7 H 1S -0.25815 -0.00504 0.17974 0.10784 0.03730 26 8 H 1S -0.18364 0.15492 -0.20176 -0.06603 0.01287 27 9 H 1S -0.18851 0.03493 0.24721 0.05810 0.03004 28 10 H 1S -0.25732 0.07064 -0.19347 -0.01356 0.12131 29 11 S 1S -0.04480 0.02691 -0.06441 0.04707 -0.02765 30 1PX -0.04500 0.01623 -0.01313 -0.13919 -0.32969 31 1PY -0.02536 0.01394 -0.03444 0.16466 -0.18629 32 1PZ 0.08928 0.11884 -0.03182 0.37490 0.03904 33 1D 0 -0.00048 0.00586 0.00422 0.01049 0.00125 34 1D+1 -0.00697 -0.00234 0.00041 0.00455 -0.00196 35 1D-1 -0.01288 -0.01430 0.01518 -0.03003 0.01069 36 1D+2 0.00107 0.00136 -0.01900 0.02439 -0.05891 37 1D-2 0.00368 -0.00881 0.00337 0.00579 0.03261 38 12 O 1S -0.02231 0.02095 0.01655 0.08213 -0.25921 39 1PX -0.04840 -0.04889 0.10785 -0.35965 0.10646 40 1PY 0.00072 -0.11722 0.04661 -0.12871 0.44952 41 1PZ 0.12384 0.10718 -0.06733 0.28536 0.21362 42 13 O 1S 0.05702 -0.07683 0.07428 -0.02911 0.33212 43 1PX 0.03922 -0.09274 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-0.00471 -0.10073 -0.19565 5 2 C 1S 0.02771 0.05372 -0.02172 0.08925 -0.05843 6 1PX -0.11915 0.07944 0.02066 0.07230 0.14876 7 1PY 0.04980 0.35215 -0.11326 -0.08446 0.02897 8 1PZ -0.06485 0.27606 -0.00856 -0.00067 0.21463 9 3 C 1S 0.02460 0.02875 -0.07792 -0.00652 0.04391 10 1PX 0.28653 0.10852 -0.15776 -0.12179 -0.02606 11 1PY 0.06486 -0.10045 -0.03852 0.05880 0.11787 12 1PZ 0.11770 0.08706 -0.18288 -0.08080 0.07487 13 4 C 1S 0.01059 -0.04800 -0.03313 -0.04107 0.04611 14 1PX 0.12799 -0.17910 -0.06582 0.10303 -0.08191 15 1PY -0.27214 0.16230 0.21253 0.05917 -0.08447 16 1PZ -0.01758 -0.09128 -0.10240 0.04511 -0.01964 17 5 C 1S 0.03439 -0.06152 0.02827 -0.07225 -0.08707 18 1PX -0.07738 0.21602 0.10959 -0.07343 0.03746 19 1PY 0.09729 0.37082 -0.15707 0.03657 -0.28053 20 1PZ -0.03842 0.14283 0.00399 -0.05822 0.05388 21 6 C 1S -0.01960 -0.02958 0.03580 0.06212 0.00076 22 1PX 0.05701 0.10384 -0.16384 0.04346 0.13687 23 1PY -0.02883 -0.10248 0.04094 -0.09810 0.33606 24 1PZ 0.18674 0.13970 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O 1S 0.00000 1.87575 43 1PX 0.00000 0.00000 1.44269 44 1PY 0.00000 0.00000 0.00000 1.66679 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.64345 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12079 47 1PX 0.00000 1.11312 48 1PY 0.00000 0.00000 1.06565 49 1PZ 0.00000 0.00000 0.00000 1.10122 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83810 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83867 52 17 C 1S 0.00000 1.12360 53 1PX 0.00000 0.00000 1.03871 54 1PY 0.00000 0.00000 0.00000 1.14752 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.01775 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83967 57 19 H 1S 0.00000 0.84181 Gross orbital populations: 1 1 1 C 1S 1.10465 2 1PX 1.12407 3 1PY 1.06632 4 1PZ 1.05873 5 2 C 1S 1.12800 6 1PX 0.85588 7 1PY 0.99624 8 1PZ 0.89701 9 3 C 1S 1.10002 10 1PX 0.96570 11 1PY 0.96931 12 1PZ 0.97306 13 4 C 1S 1.08530 14 1PX 0.93229 15 1PY 0.94338 16 1PZ 0.93959 17 5 C 1S 1.12157 18 1PX 1.06008 19 1PY 1.07335 20 1PZ 1.09467 21 6 C 1S 1.11122 22 1PX 0.96947 23 1PY 0.95410 24 1PZ 0.96207 25 7 H 1S 0.82742 26 8 H 1S 0.85487 27 9 H 1S 0.82859 28 10 H 1S 0.85344 29 11 S 1S 1.87621 30 1PX 0.78379 31 1PY 0.86205 32 1PZ 0.82472 33 1D 0 0.05996 34 1D+1 0.09234 35 1D-1 0.03758 36 1D+2 0.10779 37 1D-2 0.16572 38 12 O 1S 1.88900 39 1PX 1.56520 40 1PY 1.57741 41 1PZ 1.59255 42 13 O 1S 1.87575 43 1PX 1.44269 44 1PY 1.66679 45 1PZ 1.64345 46 14 C 1S 1.12079 47 1PX 1.11312 48 1PY 1.06565 49 1PZ 1.10122 50 15 H 1S 0.83810 51 16 H 1S 0.83867 52 17 C 1S 1.12360 53 1PX 1.03871 54 1PY 1.14752 55 1PZ 1.01775 56 18 H 1S 0.83967 57 19 H 1S 0.84181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353771 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877128 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008092 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900562 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349683 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996848 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.827419 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854865 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828591 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853440 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.810149 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624153 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 6.628681 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400781 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838104 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838673 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.327584 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839669 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 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 0.841808 Mulliken charges: 1 1 C -0.353771 2 C 0.122872 3 C -0.008092 4 C 0.099438 5 C -0.349683 6 C 0.003152 7 H 0.172581 8 H 0.145135 9 H 0.171409 10 H 0.146560 11 S 1.189851 12 O -0.624153 13 O -0.628681 14 C -0.400781 15 H 0.161896 16 H 0.161327 17 C -0.327584 18 H 0.160331 19 H 0.158192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181190 2 C 0.268007 3 C -0.008092 4 C 0.099438 5 C -0.178274 6 C 0.149712 11 S 1.189851 12 O -0.624153 13 O -0.628681 14 C -0.077558 17 C -0.009061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4727 Y= 0.3391 Z= 0.0813 Tot= 2.4971 N-N= 3.477636282017D+02 E-N=-6.237549187647D+02 KE=-3.449012339420D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170732 -0.928015 2 O -1.109362 -1.039649 3 O -1.070088 -0.910571 4 O -1.018431 -1.022805 5 O -0.994986 -1.003379 6 O -0.902395 -0.909154 7 O -0.850855 -0.862412 8 O -0.774920 -0.775784 9 O -0.749835 -0.639444 10 O -0.719562 -0.713606 11 O -0.636351 -0.628317 12 O -0.612124 -0.580061 13 O -0.603503 -0.608303 14 O -0.586162 -0.493949 15 O -0.547641 -0.401872 16 O -0.543860 -0.468372 17 O -0.528223 -0.520666 18 O -0.521176 -0.435084 19 O -0.514936 -0.520561 20 O -0.494117 -0.478172 21 O -0.473590 -0.384960 22 O -0.457188 -0.441297 23 O -0.444288 -0.383656 24 O -0.437595 -0.394346 25 O -0.426628 -0.333369 26 O -0.405888 -0.387267 27 O -0.375551 -0.363660 28 O -0.350535 -0.278889 29 O -0.314144 -0.337439 30 V -0.032861 -0.297187 31 V -0.015024 -0.161495 32 V 0.014972 -0.156405 33 V 0.024362 -0.268632 34 V 0.047547 -0.207678 35 V 0.079101 -0.202451 36 V 0.097066 -0.080012 37 V 0.130781 -0.220405 38 V 0.134651 -0.223533 39 V 0.148246 -0.239204 40 V 0.163242 -0.183415 41 V 0.169335 -0.213332 42 V 0.184621 -0.243097 43 V 0.193209 -0.210244 44 V 0.202725 -0.185521 45 V 0.207500 -0.241326 46 V 0.209043 -0.240917 47 V 0.211132 -0.227794 48 V 0.215972 -0.239461 49 V 0.219400 -0.240657 50 V 0.221916 -0.234872 51 V 0.226231 -0.247095 52 V 0.233680 -0.249050 53 V 0.269961 -0.070478 54 V 0.280094 -0.125986 55 V 0.285780 -0.105897 56 V 0.291388 -0.109248 57 V 0.322453 -0.042689 Total kinetic energy from orbitals=-3.449012339420D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C8H8O2S1|AC4515|08-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.0900254448, -1.6241572587,1.1600136454|C,-0.6868471991,-1.5492221534,0.0115989319| C,-1.5539801602,-0.3604979503,-0.2136470151|C,-1.0483973568,0.91407959 92,0.36417522|C,0.1914005842,0.79633486,1.1598045646|C,0.5372375921,-0 .4165593188,1.7393746817|H,0.4694183149,-2.5752135957,1.5201984553|H,- 0.8855549005,-2.4342164494,-0.5956545731|H,0.6076870683,1.7257847554,1 .5530780532|H,1.2540216341,-0.4512989822,2.5624194131|S,1.4211811133,0 .3794388528,-0.7447299314|O,0.6755394302,-0.8172643725,-1.1656976474|O ,2.7739332135,0.4745759084,-0.2919607032|C,-1.6609555627,2.0951076251, 0.1930481516|H,-2.5695175868,2.2211634381,-0.3757342776|H,-1.301640414 7,3.0184616042,0.6210287289|C,-2.7120886327,-0.4757247217,-0.877544686 4|H,-3.3896437661,0.3502325729,-1.0438353271|H,-3.0666788158,-1.405289 4135,-1.2998866844||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RM SD=4.812e-009|RMSF=1.010e-006|Dipole=-0.9723438,0.1397605,0.0145909|PG =C01 [X(C8H8O2S1)]||@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 3 minutes 41.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 10:06:16 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year\Transition States\Ex 3\Alt DA-endo\opt-ts-alt-da-endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0900254448,-1.6241572587,1.1600136454 C,0,-0.6868471991,-1.5492221534,0.0115989319 C,0,-1.5539801602,-0.3604979503,-0.2136470151 C,0,-1.0483973568,0.9140795992,0.36417522 C,0,0.1914005842,0.79633486,1.1598045646 C,0,0.5372375921,-0.4165593188,1.7393746817 H,0,0.4694183149,-2.5752135957,1.5201984553 H,0,-0.8855549005,-2.4342164494,-0.5956545731 H,0,0.6076870683,1.7257847554,1.5530780532 H,0,1.2540216341,-0.4512989822,2.5624194131 S,0,1.4211811133,0.3794388528,-0.7447299314 O,0,0.6755394302,-0.8172643725,-1.1656976474 O,0,2.7739332135,0.4745759084,-0.2919607032 C,0,-1.6609555627,2.0951076251,0.1930481516 H,0,-2.5695175868,2.2211634381,-0.3757342776 H,0,-1.3016404147,3.0184616042,0.6210287289 C,0,-2.7120886327,-0.4757247217,-0.8775446864 H,0,-3.3896437661,0.3502325729,-1.0438353271 H,0,-3.0666788158,-1.4052894135,-1.2998866844 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.9437 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4778 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.092 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4715 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.4297 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0812 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0592 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.1511 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1636 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6158 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.2131 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 97.4187 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 117.2095 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 90.9128 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 95.5063 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.3004 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 120.6518 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 124.0398 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2059 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 123.3313 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 121.4622 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2282 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 116.4878 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 119.9025 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.806 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 119.3361 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.4024 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 128.6217 calculate D2E/DX2 analytically ! ! A23 A(2,12,11) 119.2196 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 123.6748 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 123.4099 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.9114 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.5168 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 123.4457 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0372 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -29.3314 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 167.0477 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,12) 65.9758 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 159.7263 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -3.8945 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,12) -104.9664 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.2336 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -172.0552 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 171.2687 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -1.0201 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 30.6379 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,17) -148.3739 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -165.0967 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,17) 15.8915 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,4) -68.4297 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,17) 112.5586 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,11) -51.4571 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,11) 68.5754 calculate D2E/DX2 analytically ! ! D19 D(8,2,12,11) -173.9756 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -4.1892 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) 176.1003 calculate D2E/DX2 analytically ! ! D22 D(17,3,4,5) 174.7848 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,14) -4.9257 calculate D2E/DX2 analytically ! ! D24 D(2,3,17,18) 178.2686 calculate D2E/DX2 analytically ! ! D25 D(2,3,17,19) -1.5527 calculate D2E/DX2 analytically ! ! D26 D(4,3,17,18) -0.6532 calculate D2E/DX2 analytically ! ! D27 D(4,3,17,19) 179.5255 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -23.6483 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) 177.1232 calculate D2E/DX2 analytically ! ! D30 D(14,4,5,6) 156.0681 calculate D2E/DX2 analytically ! ! D31 D(14,4,5,9) -3.1604 calculate D2E/DX2 analytically ! ! D32 D(3,4,14,15) 0.0299 calculate D2E/DX2 analytically ! ! D33 D(3,4,14,16) 179.2683 calculate D2E/DX2 analytically ! ! D34 D(5,4,14,15) -179.663 calculate D2E/DX2 analytically ! ! D35 D(5,4,14,16) -0.4246 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 26.885 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -160.9095 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -174.5939 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -2.3884 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,2) 106.3332 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090025 -1.624157 1.160014 2 6 0 -0.686847 -1.549222 0.011599 3 6 0 -1.553980 -0.360498 -0.213647 4 6 0 -1.048397 0.914080 0.364175 5 6 0 0.191401 0.796335 1.159805 6 6 0 0.537238 -0.416559 1.739375 7 1 0 0.469418 -2.575214 1.520198 8 1 0 -0.885555 -2.434216 -0.595655 9 1 0 0.607687 1.725785 1.553078 10 1 0 1.254022 -0.451299 2.562419 11 16 0 1.421181 0.379439 -0.744730 12 8 0 0.675539 -0.817264 -1.165698 13 8 0 2.773933 0.474576 -0.291961 14 6 0 -1.660956 2.095108 0.193048 15 1 0 -2.569518 2.221163 -0.375734 16 1 0 -1.301640 3.018462 0.621029 17 6 0 -2.712089 -0.475725 -0.877545 18 1 0 -3.389644 0.350233 -1.043835 19 1 0 -3.066679 -1.405289 -1.299887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388525 0.000000 3 C 2.487274 1.488530 0.000000 4 C 2.893443 2.514535 1.487965 0.000000 5 C 2.422614 2.755237 2.504194 1.477832 0.000000 6 C 1.412073 2.401357 2.861927 2.485158 1.388026 7 H 1.085440 2.159972 3.464870 3.976848 3.402134 8 H 2.165716 1.091539 2.212020 3.486958 3.831179 9 H 3.412416 3.844171 3.485211 2.194304 1.091712 10 H 2.167308 3.388081 3.949641 3.463765 2.157100 11 S 3.068293 2.955596 3.111453 2.759407 2.305084 12 O 2.530383 1.943679 2.466940 2.882711 2.871594 13 O 3.703548 4.020561 4.408437 3.903061 2.980038 14 C 4.223019 3.776632 2.491354 1.341395 2.460214 15 H 4.921197 4.232054 2.778950 2.137695 3.465644 16 H 4.876592 4.648990 3.489660 2.135071 2.730805 17 C 3.649984 2.458572 1.339870 2.498258 3.768180 18 H 4.567632 3.467994 2.136355 2.789597 4.228347 19 H 4.007966 2.721086 2.135360 3.496003 4.638137 6 7 8 9 10 6 C 0.000000 7 H 2.170812 0.000000 8 H 3.398182 2.516479 0.000000 9 H 2.151583 4.303346 4.914513 0.000000 10 H 1.091966 2.492557 4.299207 2.485199 0.000000 11 S 2.754223 3.842619 3.641416 2.784662 3.413987 12 O 2.935837 3.216661 2.318728 3.723365 3.790439 13 O 3.150119 4.230358 4.684566 3.108426 3.363757 14 C 3.678539 5.302049 4.662411 2.670734 4.538193 15 H 4.591644 5.986228 4.955467 3.749713 5.513098 16 H 4.053583 5.935854 5.602244 2.487018 4.726483 17 C 4.172516 4.503222 2.692838 4.666421 5.250141 18 H 4.873872 5.479495 3.771536 4.961326 5.933899 19 H 4.816940 4.671786 2.512357 5.607495 5.873326 11 12 13 14 15 11 S 0.000000 12 O 1.471494 0.000000 13 O 1.429682 2.614484 0.000000 14 C 3.650002 3.973325 4.746535 0.000000 15 H 4.410644 4.515139 5.622282 1.079300 0.000000 16 H 4.030322 4.670592 4.890317 1.079286 1.799092 17 C 4.222897 3.416973 5.598430 2.976614 2.746879 18 H 4.820203 4.231266 6.210512 2.750060 2.149267 19 H 4.861516 3.790512 6.217922 4.056808 3.775233 16 17 18 19 16 H 0.000000 17 C 4.055173 0.000000 18 H 3.775047 1.081175 0.000000 19 H 5.135645 1.080832 1.803254 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121412 -1.598761 1.186048 2 6 0 -0.679747 -1.554058 0.052846 3 6 0 -1.560009 -0.376443 -0.179709 4 6 0 -1.051780 0.913789 0.359777 5 6 0 0.205152 0.821792 1.131560 6 6 0 0.571804 -0.375857 1.729741 7 1 0 0.515136 -2.539170 1.558598 8 1 0 -0.884623 -2.453353 -0.530894 9 1 0 0.622771 1.762372 1.495891 10 1 0 1.305817 -0.387843 2.538116 11 16 0 1.397978 0.372077 -0.788944 12 8 0 0.652451 -0.838536 -1.168286 13 8 0 2.759144 0.486239 -0.366825 14 6 0 -1.676346 2.086620 0.176139 15 1 0 -2.597456 2.194107 -0.376031 16 1 0 -1.314916 3.021471 0.576489 17 6 0 -2.730832 -0.513942 -0.816515 18 1 0 -3.417695 0.303572 -0.986304 19 1 0 -3.087375 -1.454848 -1.211194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588234 0.9422409 0.8590145 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.229435536052 -3.021221306077 2.241306398719 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 -1.284535802018 -2.936744533477 0.099863601820 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 -2.947990037887 -0.711374347660 -0.339601180626 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.987576138875 1.726810331989 0.679880356945 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 0.387680565054 1.552961299444 2.138337692522 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.080553026281 -0.710266388192 3.268737007659 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.973465824192 -4.798336171631 2.945323163061 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.671695100722 -4.636164529254 -1.003244597224 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.176866819587 3.330401276665 2.826824689298 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 2.467636059661 -0.732917427618 4.796344765204 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 2.641796446693 0.703123343331 -1.490888578077 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 1.232953711625 -1.584602671347 -2.207740689080 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 5.214026196899 0.918859266625 -0.693197909052 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 -3.167834107339 3.943140920800 0.332854523968 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 -4.908479562419 4.146261003958 -0.710595481757 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 -2.484831358576 5.709752647401 1.089406765946 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 -5.160523926976 -0.971210474630 -1.542989025893 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 -6.458507228385 0.573667583151 -1.863844255917 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 -5.834292554368 -2.749263651374 -2.288825264990 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 347.7636282017 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\Transition States\Ex 3\Alt DA-endo\opt-ts-alt-da-endo.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=1902639. 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) = 0.644061498724E-02 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.10121 -0.27314 -0.14403 0.35313 0.16289 2 1PX 0.00171 0.03621 0.02180 0.02675 -0.07560 3 1PY 0.04798 -0.09256 -0.04755 0.08848 -0.04915 4 1PZ -0.02355 0.05759 0.00838 0.00738 -0.09755 5 2 C 1S 0.08924 -0.31021 -0.14158 0.10935 0.37108 6 1PX 0.02673 -0.01369 0.03191 0.12448 -0.05112 7 1PY 0.03927 -0.09045 -0.02804 -0.04170 0.01022 8 1PZ 0.01721 -0.04570 -0.04842 0.11697 -0.00384 9 3 C 1S 0.07717 -0.33122 -0.20276 -0.31857 0.28879 10 1PX 0.03658 -0.05967 0.00520 0.13757 -0.07032 11 1PY 0.00483 -0.00399 -0.01203 -0.09000 -0.19271 12 1PZ 0.01453 -0.03318 -0.02214 0.06772 -0.07199 13 4 C 1S 0.09589 -0.31217 -0.20571 -0.29256 -0.33516 14 1PX 0.03571 -0.02283 0.00693 0.14013 -0.05901 15 1PY -0.02633 0.06634 0.01799 -0.06308 -0.17928 16 1PZ 0.00353 -0.00079 -0.00964 0.08624 -0.06568 17 5 C 1S 0.14401 -0.26341 -0.17426 0.14106 -0.34807 18 1PX 0.01457 0.06249 0.03114 0.09305 0.05650 19 1PY -0.04761 0.08561 0.03550 -0.13503 -0.03348 20 1PZ -0.03497 0.02214 -0.00339 0.08529 0.01380 21 6 C 1S 0.13045 -0.26547 -0.16748 0.38709 -0.13408 22 1PX -0.01133 0.06620 0.03451 -0.02425 0.00240 23 1PY 0.01379 0.00094 -0.01110 -0.04453 -0.13034 24 1PZ -0.05633 0.08341 0.03587 -0.05445 0.00742 25 7 H 1S 0.02615 -0.07595 -0.04270 0.13015 0.06584 26 8 H 1S 0.02157 -0.09746 -0.04474 0.02227 0.17205 27 9 H 1S 0.04678 -0.07389 -0.06399 0.03667 -0.16196 28 10 H 1S 0.03842 -0.07348 -0.05425 0.14774 -0.05682 29 11 S 1S 0.60943 0.10616 0.10003 -0.04457 -0.02019 30 1PX 0.12717 0.26907 -0.26939 -0.00179 0.05262 31 1PY -0.16398 0.07768 -0.24161 0.01685 -0.02017 32 1PZ 0.06217 0.02621 -0.14683 0.04498 -0.02512 33 1D 0 -0.04558 -0.01299 -0.01207 0.00824 -0.00665 34 1D+1 0.04296 0.02580 -0.00205 -0.00744 0.00662 35 1D-1 0.02214 -0.00053 0.02333 -0.00652 -0.00421 36 1D+2 0.03780 0.04198 -0.05626 -0.00152 0.00712 37 1D-2 0.05141 -0.00478 0.04213 -0.00734 0.00320 38 12 O 1S 0.38058 -0.21638 0.61728 -0.07581 0.03553 39 1PX 0.12130 0.03938 0.10596 -0.01916 -0.03750 40 1PY 0.16579 -0.03561 0.17023 -0.03688 -0.03340 41 1PZ 0.08654 -0.05816 0.03299 0.02403 0.02382 42 13 O 1S 0.46273 0.40687 -0.38586 -0.02775 0.07630 43 1PX -0.25083 -0.14054 0.09902 0.01003 -0.00910 44 1PY -0.04849 -0.00708 -0.02096 0.00249 -0.00684 45 1PZ -0.07111 -0.05442 0.01866 0.01520 -0.01369 46 14 C 1S 0.02724 -0.13589 -0.11834 -0.31357 -0.33670 47 1PX 0.01406 -0.03615 -0.02340 -0.02108 -0.08534 48 1PY -0.01845 0.07561 0.05403 0.10386 0.07290 49 1PZ 0.00298 -0.00849 -0.00912 0.00721 -0.03918 50 15 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10424 51 16 H 1S 0.00968 -0.04319 -0.04042 -0.10477 -0.14793 52 17 C 1S 0.01832 -0.14986 -0.12291 -0.34720 0.30610 53 1PX 0.01550 -0.07823 -0.04869 -0.08864 0.09072 54 1PY 0.00215 -0.00971 -0.00983 -0.04355 -0.04505 55 1PZ 0.00751 -0.04283 -0.03231 -0.05185 0.03913 56 18 H 1S 0.00557 -0.05135 -0.04642 -0.15121 0.08968 57 19 H 1S 0.00530 -0.04992 -0.04146 -0.11961 0.14042 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 1 1 C 1S -0.25401 0.31615 -0.10320 0.12719 -0.23287 2 1PX 0.10199 0.13683 -0.08779 -0.03483 -0.00722 3 1PY 0.12111 0.02039 -0.09786 -0.09384 0.15079 4 1PZ 0.15137 0.15803 -0.14988 -0.04464 0.01538 5 2 C 1S -0.33719 -0.19081 0.25699 0.01062 0.12450 6 1PX -0.09978 0.10036 -0.00880 0.02734 -0.19029 7 1PY 0.07612 -0.08590 -0.18247 -0.07816 0.11421 8 1PZ -0.08853 0.09586 -0.09869 0.12712 -0.14077 9 3 C 1S 0.11432 -0.15251 -0.23520 -0.09448 0.19070 10 1PX -0.19108 -0.21737 -0.07345 -0.05183 0.08651 11 1PY 0.01451 0.05182 -0.27496 -0.00484 -0.16361 12 1PZ -0.09951 -0.09086 -0.11063 -0.01139 -0.00705 13 4 C 1S -0.13669 -0.13257 -0.22259 -0.01158 -0.20530 14 1PX 0.08547 -0.19023 0.12506 0.08293 -0.15203 15 1PY -0.14358 0.18825 0.25552 0.04219 -0.01516 16 1PZ 0.03765 -0.06497 0.12047 0.01198 -0.10744 17 5 C 1S 0.27440 -0.24973 0.27639 0.03125 -0.13711 18 1PX 0.11085 0.08292 0.11752 0.00704 0.19286 19 1PY -0.09737 -0.06290 0.14263 0.07564 -0.14521 20 1PZ 0.10494 0.08881 0.10144 -0.12673 0.12193 21 6 C 1S 0.29102 0.27479 -0.05393 -0.15730 0.20193 22 1PX 0.03889 0.05561 0.02953 -0.02267 0.10864 23 1PY 0.18126 -0.22788 0.22440 -0.04581 0.08965 24 1PZ 0.02155 0.06787 -0.00052 -0.07957 0.08440 25 7 H 1S -0.12286 0.19089 -0.04571 0.08857 -0.18386 26 8 H 1S -0.14888 -0.08232 0.24117 -0.00358 0.06487 27 9 H 1S 0.11842 -0.10621 0.24489 0.03029 -0.06848 28 10 H 1S 0.15103 0.17471 -0.01379 -0.11609 0.17400 29 11 S 1S 0.03619 -0.02964 -0.05052 0.48304 0.18341 30 1PX -0.03571 0.03717 0.00155 -0.07596 -0.00604 31 1PY 0.00525 -0.05083 0.02051 0.04411 0.00632 32 1PZ 0.02392 -0.05018 0.04850 0.00854 -0.00186 33 1D 0 0.00806 -0.00297 0.00463 0.00743 0.00293 34 1D+1 -0.00346 0.00692 -0.00344 -0.00859 0.00190 35 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 36 1D+2 -0.00693 -0.00902 -0.00030 -0.01231 0.00127 37 1D-2 -0.00057 0.00460 -0.00454 -0.00297 0.00176 38 12 O 1S -0.03825 0.04949 0.10111 -0.46681 -0.17060 39 1PX 0.03850 0.07467 -0.06049 0.15652 0.00896 40 1PY 0.04800 0.00619 -0.09046 0.24144 0.09267 41 1PZ -0.03251 -0.03576 0.01851 0.06527 0.03340 42 13 O 1S -0.07645 0.00482 0.03299 -0.46372 -0.18797 43 1PX -0.00414 0.01110 0.01151 -0.22391 -0.10926 44 1PY 0.00240 -0.01337 0.00990 -0.00804 -0.01131 45 1PZ 0.01257 -0.01124 0.02396 -0.05706 -0.02905 46 14 C 1S -0.31826 0.32233 0.18888 -0.03280 0.23913 47 1PX -0.02456 -0.07423 0.01267 0.03137 -0.14366 48 1PY 0.02426 0.04530 0.17895 0.01054 0.16596 49 1PZ -0.00798 -0.03196 0.03872 0.00529 -0.06509 50 15 H 1S -0.12578 0.20264 0.08858 -0.02815 0.20767 51 16 H 1S -0.14102 0.15069 0.19035 -0.00354 0.15956 52 17 C 1S 0.36803 0.26026 0.17629 0.10777 -0.22133 53 1PX 0.01916 -0.08249 -0.11022 -0.07725 0.20030 54 1PY 0.00186 0.03998 -0.12431 -0.01262 -0.03575 55 1PZ 0.01034 -0.03102 -0.08885 -0.03645 0.08848 56 18 H 1S 0.15700 0.17643 0.08390 0.07624 -0.19597 57 19 H 1S 0.16220 0.12232 0.18649 0.08055 -0.14873 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 1 1 C 1S -0.05228 -0.06461 0.17647 0.04288 -0.02842 2 1PX -0.12412 -0.04545 -0.05920 0.27179 0.00264 3 1PY 0.30014 -0.15686 -0.19119 -0.01472 -0.09604 4 1PZ -0.18092 -0.22290 -0.01414 0.05141 -0.02317 5 2 C 1S -0.01957 0.09426 -0.12934 -0.10210 0.04283 6 1PX 0.13306 0.20466 0.04226 0.13318 -0.05151 7 1PY 0.20434 -0.23607 0.06833 0.13851 0.00177 8 1PZ 0.13776 -0.01720 0.23061 -0.21465 0.02403 9 3 C 1S -0.10336 -0.06992 0.18691 0.05001 -0.00996 10 1PX 0.12876 -0.01812 -0.19213 0.06231 0.10230 11 1PY 0.02650 0.31614 0.04841 0.01714 -0.00394 12 1PZ 0.08540 0.01138 -0.01154 -0.18026 0.00390 13 4 C 1S -0.09974 0.02633 -0.20384 -0.05284 0.00964 14 1PX 0.05170 -0.22608 0.00362 0.13469 0.01238 15 1PY -0.13610 -0.09883 -0.15463 -0.00290 0.00252 16 1PZ 0.01240 -0.17702 0.01704 -0.14162 -0.10042 17 5 C 1S -0.02102 0.01759 0.19871 -0.00591 -0.02199 18 1PX -0.04026 0.23078 0.13740 0.13697 0.08571 19 1PY -0.28380 -0.08692 0.15124 0.12920 0.05506 20 1PZ -0.06887 0.11489 0.11219 -0.24813 -0.05033 21 6 C 1S -0.03603 0.01092 -0.17094 -0.06872 -0.00835 22 1PX -0.21680 0.13296 -0.10666 0.15188 0.15644 23 1PY 0.05263 0.25665 0.10045 -0.18458 0.02353 24 1PZ -0.29297 0.01512 -0.11506 -0.09950 0.09061 25 7 H 1S -0.25815 -0.00504 0.17974 0.10784 0.03730 26 8 H 1S -0.18364 0.15492 -0.20176 -0.06603 0.01287 27 9 H 1S -0.18851 0.03493 0.24721 0.05810 0.03004 28 10 H 1S -0.25732 0.07064 -0.19347 -0.01356 0.12131 29 11 S 1S -0.04480 0.02691 -0.06441 0.04707 -0.02765 30 1PX -0.04500 0.01623 -0.01313 -0.13919 -0.32969 31 1PY -0.02536 0.01394 -0.03444 0.16466 -0.18629 32 1PZ 0.08928 0.11884 -0.03182 0.37490 0.03904 33 1D 0 -0.00048 0.00586 0.00422 0.01049 0.00125 34 1D+1 -0.00697 -0.00234 0.00041 0.00455 -0.00196 35 1D-1 -0.01288 -0.01430 0.01518 -0.03003 0.01069 36 1D+2 0.00107 0.00136 -0.01900 0.02439 -0.05891 37 1D-2 0.00368 -0.00881 0.00337 0.00579 0.03261 38 12 O 1S -0.02231 0.02095 0.01655 0.08213 -0.25921 39 1PX -0.04840 -0.04889 0.10785 -0.35965 0.10646 40 1PY 0.00072 -0.11722 0.04661 -0.12871 0.44952 41 1PZ 0.12384 0.10718 -0.06733 0.28536 0.21362 42 13 O 1S 0.05702 -0.07683 0.07428 -0.02911 0.33212 43 1PX 0.03922 -0.09274 0.09429 -0.14360 0.45356 44 1PY -0.01047 -0.00732 -0.00013 0.10517 -0.06834 45 1PZ 0.05968 0.04835 0.02197 0.25002 0.28068 46 14 C 1S 0.09136 -0.04693 0.03384 0.00580 0.00102 47 1PX -0.17094 -0.19045 -0.18135 0.03861 -0.00440 48 1PY 0.19108 -0.22792 0.26186 0.11645 -0.03611 49 1PZ -0.06952 -0.16656 -0.04592 -0.06553 -0.06935 50 15 H 1S 0.18205 0.12991 0.15270 0.01091 0.02446 51 16 H 1S 0.09571 -0.22943 0.12363 0.06462 -0.03881 52 17 C 1S 0.08661 -0.01815 -0.04833 0.00248 -0.00424 53 1PX -0.24745 -0.10955 0.25774 0.10774 -0.06998 54 1PY 0.03875 0.31737 0.16775 0.01318 -0.04038 55 1PZ -0.11405 -0.00911 0.20692 -0.04928 -0.07086 56 18 H 1S 0.18336 0.20044 -0.06810 -0.03355 0.01866 57 19 H 1S 0.09853 -0.15636 -0.23351 -0.02046 0.05794 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49412 1 1 C 1S -0.00161 0.04564 0.04401 -0.04626 -0.00805 2 1PX 0.01798 -0.18591 -0.02098 -0.06421 -0.13068 3 1PY -0.16149 0.18996 0.10876 0.18228 -0.31296 4 1PZ 0.15012 -0.16340 -0.00471 -0.10073 -0.19565 5 2 C 1S 0.02771 0.05372 -0.02172 0.08925 -0.05843 6 1PX -0.11915 0.07944 0.02066 0.07230 0.14876 7 1PY 0.04980 0.35215 -0.11326 -0.08446 0.02897 8 1PZ -0.06485 0.27606 -0.00856 -0.00067 0.21463 9 3 C 1S 0.02460 0.02875 -0.07792 -0.00652 0.04391 10 1PX 0.28653 0.10852 -0.15776 -0.12179 -0.02606 11 1PY 0.06486 -0.10045 -0.03852 0.05880 0.11787 12 1PZ 0.11770 0.08706 -0.18288 -0.08080 0.07487 13 4 C 1S 0.01059 -0.04800 -0.03313 -0.04107 0.04611 14 1PX 0.12799 -0.17910 -0.06582 0.10303 -0.08191 15 1PY -0.27214 0.16230 0.21253 0.05917 -0.08447 16 1PZ -0.01758 -0.09128 -0.10240 0.04511 -0.01964 17 5 C 1S 0.03439 -0.06152 0.02827 -0.07225 -0.08707 18 1PX -0.07738 0.21602 0.10959 -0.07343 0.03746 19 1PY 0.09729 0.37082 -0.15707 0.03657 -0.28053 20 1PZ -0.03842 0.14283 0.00399 -0.05822 0.05388 21 6 C 1S -0.01960 -0.02958 0.03580 0.06212 0.00076 22 1PX 0.05701 0.10384 -0.16384 0.04346 0.13687 23 1PY -0.02883 -0.10248 0.04094 -0.09810 0.33606 24 1PZ 0.18674 0.13970 -0.23073 0.07256 0.11170 25 7 H 1S 0.13706 -0.17905 -0.05161 -0.18173 0.11094 26 8 H 1S 0.02998 -0.30707 0.05819 0.08032 -0.16101 27 9 H 1S 0.05108 0.28633 -0.05475 -0.04176 -0.19690 28 10 H 1S 0.11858 0.11304 -0.19428 0.09815 0.13396 29 11 S 1S 0.08383 0.00285 0.10270 0.04549 0.01759 30 1PX -0.05172 0.02270 -0.18422 -0.07603 -0.04468 31 1PY 0.26133 0.09156 0.29525 0.06936 0.12615 32 1PZ -0.22076 -0.02566 -0.15109 -0.07977 0.05252 33 1D 0 -0.00457 -0.00826 0.00582 -0.00754 0.00091 34 1D+1 0.00502 0.01032 0.00525 -0.00599 0.02156 35 1D-1 0.02487 0.00604 0.03027 0.00415 0.00906 36 1D+2 0.04147 0.01007 0.01764 0.00295 0.00732 37 1D-2 0.03846 0.02299 0.06941 0.02535 0.04157 38 12 O 1S 0.06358 0.05263 0.02825 -0.03303 0.05503 39 1PX -0.22422 -0.07824 -0.23840 -0.07235 -0.09802 40 1PY 0.13556 0.00695 0.23940 0.11092 0.02663 41 1PZ -0.27250 -0.00756 -0.20852 0.00311 -0.00486 42 13 O 1S 0.02673 -0.03045 0.11474 0.05546 -0.00252 43 1PX 0.02016 -0.06211 0.13243 0.08933 -0.07645 44 1PY 0.26611 0.11167 0.40077 0.11167 0.21150 45 1PZ -0.18385 -0.03847 -0.05282 -0.04784 0.08934 46 14 C 1S -0.00806 -0.01150 0.02047 -0.03596 0.02598 47 1PX -0.20067 0.08107 0.00469 0.29585 0.23048 48 1PY 0.20169 -0.20164 -0.24700 0.21328 0.16060 49 1PZ -0.11679 0.00765 -0.10492 0.20596 0.20224 50 15 H 1S 0.18195 -0.07462 0.01970 -0.23977 -0.20809 51 16 H 1S 0.04631 -0.10207 -0.17288 0.23812 0.22669 52 17 C 1S -0.00956 0.01146 -0.00634 0.03471 0.03104 53 1PX -0.26268 -0.11226 0.19404 0.02283 0.02243 54 1PY 0.07605 -0.02648 -0.07407 0.50513 -0.22503 55 1PZ -0.14350 -0.03228 0.02707 0.10730 0.00591 56 18 H 1S 0.18068 0.04713 -0.13333 0.25358 -0.13950 57 19 H 1S 0.05179 0.04937 -0.01140 -0.33563 0.15498 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 1 1 C 1S -0.01659 0.03309 -0.01373 -0.00816 -0.02314 2 1PX -0.16429 0.11132 0.03274 0.17030 0.08428 3 1PY 0.01767 -0.17168 -0.15084 0.14033 -0.12219 4 1PZ 0.17265 0.23344 -0.01223 0.07372 -0.00268 5 2 C 1S 0.01861 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C 0.000000 5 C 0.000000 6 C 0.000000 7 H 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 0.841808 Mulliken charges: 1 1 C -0.353771 2 C 0.122872 3 C -0.008092 4 C 0.099438 5 C -0.349683 6 C 0.003152 7 H 0.172581 8 H 0.145135 9 H 0.171409 10 H 0.146560 11 S 1.189851 12 O -0.624153 13 O -0.628681 14 C -0.400781 15 H 0.161896 16 H 0.161327 17 C -0.327584 18 H 0.160331 19 H 0.158192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181190 2 C 0.268007 3 C -0.008092 4 C 0.099438 5 C -0.178274 6 C 0.149712 11 S 1.189851 12 O -0.624153 13 O -0.628681 14 C -0.077558 17 C -0.009061 APT charges: 1 1 C -0.744523 2 C 0.339088 3 C -0.023543 4 C 0.219193 5 C -0.612419 6 C 0.309541 7 H 0.217047 8 H 0.145207 9 H 0.185960 10 H 0.163259 11 S 1.275778 12 O -0.566526 13 O -0.762017 14 C -0.519310 15 H 0.170382 16 H 0.218239 17 C -0.397925 18 H 0.166713 19 H 0.215830 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.527476 2 C 0.484294 3 C -0.023543 4 C 0.219193 5 C -0.426459 6 C 0.472799 11 S 1.275778 12 O -0.566526 13 O -0.762017 14 C -0.130690 17 C -0.015382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4727 Y= 0.3391 Z= 0.0813 Tot= 2.4971 N-N= 3.477636282017D+02 E-N=-6.237549187580D+02 KE=-3.449012339481D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170732 -0.928015 2 O -1.109362 -1.039649 3 O -1.070088 -0.910571 4 O -1.018431 -1.022805 5 O -0.994986 -1.003379 6 O -0.902395 -0.909154 7 O -0.850855 -0.862412 8 O -0.774920 -0.775784 9 O -0.749835 -0.639444 10 O -0.719562 -0.713606 11 O -0.636351 -0.628317 12 O -0.612124 -0.580061 13 O -0.603503 -0.608303 14 O -0.586162 -0.493949 15 O -0.547641 -0.401872 16 O -0.543860 -0.468372 17 O -0.528223 -0.520666 18 O -0.521176 -0.435084 19 O -0.514936 -0.520561 20 O -0.494117 -0.478172 21 O -0.473590 -0.384960 22 O -0.457188 -0.441297 23 O -0.444288 -0.383656 24 O -0.437595 -0.394346 25 O -0.426628 -0.333369 26 O -0.405888 -0.387267 27 O -0.375551 -0.363660 28 O -0.350535 -0.278889 29 O -0.314144 -0.337439 30 V -0.032861 -0.297187 31 V -0.015024 -0.161495 32 V 0.014972 -0.156405 33 V 0.024362 -0.268632 34 V 0.047547 -0.207678 35 V 0.079101 -0.202451 36 V 0.097066 -0.080012 37 V 0.130781 -0.220405 38 V 0.134651 -0.223533 39 V 0.148246 -0.239204 40 V 0.163242 -0.183415 41 V 0.169335 -0.213332 42 V 0.184621 -0.243097 43 V 0.193209 -0.210244 44 V 0.202725 -0.185521 45 V 0.207500 -0.241326 46 V 0.209043 -0.240917 47 V 0.211132 -0.227794 48 V 0.215972 -0.239461 49 V 0.219400 -0.240657 50 V 0.221916 -0.234872 51 V 0.226231 -0.247095 52 V 0.233680 -0.249050 53 V 0.269961 -0.070478 54 V 0.280094 -0.125986 55 V 0.285780 -0.105897 56 V 0.291388 -0.109248 57 V 0.322453 -0.042689 Total kinetic energy from orbitals=-3.449012339481D+01 Exact polarizability: 120.737 11.408 119.327 18.431 3.486 76.849 Approx polarizability: 95.246 15.572 98.093 20.921 3.372 65.973 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 --- -453.5301 -1.0793 -0.7669 -0.1974 0.3462 0.5565 Low frequencies --- 1.5749 57.3964 91.8958 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2502371 41.3798446 34.4276817 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 -- -453.5301 57.3963 91.8958 Red. masses -- 9.1992 3.7856 7.4138 Frc consts -- 1.1148 0.0073 0.0369 IR Inten -- 35.5287 0.1063 6.8370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 -0.04 -0.02 0.04 0.08 0.10 0.11 -0.06 2 6 -0.35 -0.17 0.37 -0.02 0.01 0.08 0.03 0.05 -0.01 3 6 -0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 -0.01 0.01 4 6 -0.01 -0.02 0.02 -0.02 0.01 0.06 -0.10 0.02 -0.01 5 6 -0.20 0.01 0.32 0.04 0.04 -0.03 -0.03 0.11 -0.11 6 6 0.00 0.08 0.01 0.03 0.06 0.01 0.06 0.15 -0.10 7 1 0.24 0.03 -0.12 -0.06 0.05 0.14 0.18 0.14 -0.07 8 1 -0.28 -0.10 0.24 -0.05 -0.03 0.14 0.07 0.03 0.00 9 1 -0.11 0.04 0.14 0.07 0.05 -0.09 -0.06 0.15 -0.15 10 1 0.19 -0.05 -0.16 0.06 0.08 -0.02 0.10 0.20 -0.13 11 16 0.09 -0.04 -0.11 -0.02 -0.05 -0.04 0.11 0.01 0.00 12 8 0.27 0.16 -0.27 0.00 -0.09 0.04 -0.06 0.16 -0.13 13 8 0.02 0.04 -0.02 -0.01 0.01 -0.08 0.09 -0.41 0.20 14 6 0.01 -0.01 -0.02 -0.14 -0.02 0.25 -0.25 -0.04 0.13 15 1 0.05 0.00 -0.08 -0.20 -0.03 0.35 -0.33 -0.12 0.24 16 1 -0.01 -0.01 0.01 -0.18 -0.04 0.32 -0.32 -0.02 0.13 17 6 0.00 0.02 -0.02 0.16 0.07 -0.27 -0.06 -0.09 0.06 18 1 0.08 0.05 -0.14 0.22 0.09 -0.40 -0.11 -0.13 0.07 19 1 -0.04 0.02 0.03 0.21 0.08 -0.34 -0.01 -0.12 0.08 4 5 6 A A A Frequencies -- 145.8000 175.8536 222.9894 Red. masses -- 6.3131 10.7387 5.6720 Frc consts -- 0.0791 0.1957 0.1662 IR Inten -- 4.2275 6.3277 16.4959 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 0.05 -0.14 -0.01 0.06 0.12 0.06 -0.10 2 6 0.06 -0.04 0.10 0.00 0.01 -0.04 0.20 0.11 -0.16 3 6 0.06 -0.04 0.05 -0.04 -0.02 -0.03 0.10 0.08 -0.03 4 6 0.04 -0.03 0.05 -0.06 -0.03 0.00 -0.04 0.09 0.09 5 6 -0.01 -0.01 0.14 -0.11 -0.02 0.10 -0.19 0.08 0.29 6 6 0.07 -0.01 0.09 -0.20 -0.02 0.14 -0.10 0.05 0.13 7 1 0.19 -0.01 0.01 -0.19 -0.02 0.09 0.21 0.07 -0.20 8 1 0.06 -0.05 0.13 0.10 0.03 -0.11 0.21 0.13 -0.20 9 1 -0.07 -0.01 0.19 -0.16 -0.02 0.15 -0.23 0.07 0.35 10 1 0.08 0.00 0.08 -0.33 -0.04 0.25 -0.19 0.02 0.21 11 16 -0.14 0.10 0.02 0.13 0.07 0.12 -0.04 -0.11 -0.05 12 8 -0.23 0.17 -0.06 -0.03 0.16 0.14 0.06 -0.16 -0.08 13 8 -0.09 -0.22 -0.04 0.35 -0.12 -0.55 -0.06 -0.06 -0.05 14 6 0.15 -0.01 -0.17 -0.10 -0.05 -0.01 -0.05 0.07 0.00 15 1 0.23 -0.01 -0.30 -0.08 -0.08 -0.06 0.06 0.05 -0.19 16 1 0.16 0.01 -0.23 -0.16 -0.04 0.02 -0.18 0.07 0.11 17 6 0.19 -0.03 -0.18 -0.05 -0.07 -0.01 0.06 0.01 0.06 18 1 0.24 -0.02 -0.33 -0.09 -0.10 0.01 -0.06 -0.06 0.22 19 1 0.26 -0.03 -0.25 0.00 -0.08 -0.02 0.14 0.01 -0.01 7 8 9 A A A Frequencies -- 261.7449 307.3412 329.2987 Red. masses -- 4.4659 12.7378 2.6948 Frc consts -- 0.1803 0.7089 0.1722 IR Inten -- 0.1913 57.4883 7.5291 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 2 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 3 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 4 6 -0.10 0.00 0.07 0.00 0.00 -0.01 -0.06 0.04 -0.01 5 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 6 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 7 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 8 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 9 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 10 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 0.07 0.02 -0.10 11 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 12 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 13 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 14 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 15 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 16 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 0.37 0.05 0.18 17 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 18 1 0.02 0.15 -0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 19 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 0.22 -0.37 0.03 10 11 12 A A A Frequencies -- 340.1354 402.0484 429.1210 Red. masses -- 11.7558 2.5724 3.0363 Frc consts -- 0.8013 0.2450 0.3294 IR Inten -- 81.9611 0.1841 7.8629 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.01 0.14 0.06 -0.03 -0.03 0.03 0.03 2 6 0.00 -0.08 0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 3 6 0.16 -0.01 -0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 4 6 0.15 0.03 -0.21 -0.03 -0.12 -0.08 -0.11 -0.04 0.19 5 6 0.13 0.06 -0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 6 6 -0.03 0.09 0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 7 1 0.04 0.10 0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 8 1 -0.02 -0.11 0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 9 1 0.12 0.09 -0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 10 1 -0.17 0.11 0.13 -0.25 0.17 0.25 -0.12 0.02 0.12 11 16 -0.18 -0.09 0.37 0.01 0.01 -0.02 0.00 0.00 0.01 12 8 0.13 0.00 -0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 13 8 -0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 -0.01 14 6 -0.03 -0.03 0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 15 1 -0.09 -0.06 0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 16 1 -0.13 -0.04 0.19 0.35 -0.13 0.16 0.27 0.08 -0.50 17 6 0.02 0.05 0.10 -0.10 0.09 -0.04 0.00 0.02 -0.05 18 1 0.12 0.13 0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 19 1 -0.19 0.04 0.33 -0.32 0.19 -0.06 0.22 0.11 -0.46 13 14 15 A A A Frequencies -- 454.9129 492.4365 550.1952 Red. masses -- 2.7987 3.6322 3.5550 Frc consts -- 0.3412 0.5189 0.6340 IR Inten -- 7.3070 3.6354 2.4784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.12 0.10 0.02 0.14 -0.12 0.10 -0.07 0.14 2 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 0.09 0.18 0.11 3 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 -0.09 0.06 -0.03 4 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 -0.08 0.04 -0.04 5 6 -0.03 0.03 0.09 0.17 0.01 0.08 -0.05 -0.20 -0.06 6 6 0.17 0.06 -0.02 0.04 0.01 0.15 0.11 -0.11 0.12 7 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 -0.15 0.02 8 1 0.16 -0.03 0.00 -0.14 0.10 0.03 0.12 0.18 0.07 9 1 -0.10 0.09 0.01 0.14 0.03 0.06 -0.04 -0.19 -0.08 10 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 0.14 0.05 0.08 11 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 12 8 0.01 0.00 -0.04 0.02 -0.02 0.03 0.04 -0.02 -0.10 13 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 14 6 0.08 -0.08 0.01 0.02 -0.16 0.00 -0.07 0.06 -0.03 15 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 0.11 0.11 -0.33 16 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 -0.26 0.01 0.26 17 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 -0.10 0.03 -0.04 18 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 0.07 0.09 -0.40 19 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 -0.27 -0.06 0.32 16 17 18 A A A Frequencies -- 599.2447 604.6232 721.5823 Red. masses -- 1.1494 1.4050 3.4746 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.5022 4.0206 4.1213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.05 -0.03 0.03 -0.03 -0.04 0.05 2 6 0.04 0.02 -0.03 -0.01 0.03 0.06 0.05 0.05 -0.01 3 6 -0.01 -0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 4 6 0.02 0.00 -0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 5 6 -0.04 0.00 0.06 -0.02 -0.06 0.00 -0.03 0.05 0.06 6 6 0.04 -0.01 -0.02 0.04 -0.03 0.04 0.00 0.00 -0.07 7 1 -0.11 -0.02 0.07 0.03 -0.05 -0.01 -0.06 -0.04 0.08 8 1 0.08 0.03 -0.06 -0.10 -0.02 0.16 0.25 0.17 -0.26 9 1 -0.12 0.00 0.14 -0.08 -0.06 0.08 -0.23 0.03 0.33 10 1 0.09 -0.02 -0.07 0.01 0.02 0.06 0.04 0.00 -0.10 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 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 15 1 -0.31 -0.08 0.51 -0.22 -0.04 0.30 0.04 -0.01 -0.02 16 1 0.30 0.08 -0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 17 6 -0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 18 1 0.16 0.08 -0.30 -0.32 -0.12 0.54 -0.07 -0.03 0.03 19 1 -0.18 -0.06 0.30 0.22 0.11 -0.47 0.21 0.08 -0.41 19 20 21 A A A Frequencies -- 783.7299 824.2753 840.9483 Red. masses -- 1.3368 5.2221 3.0404 Frc consts -- 0.4838 2.0904 1.2668 IR Inten -- 115.6966 0.1224 1.2009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 2 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 3 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 4 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 5 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 6 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 7 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 8 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 9 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 10 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 11 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 13 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 15 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 16 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 17 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 18 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 19 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 22 23 24 A A A Frequencies -- 863.5454 920.2047 945.9428 Red. masses -- 2.6208 1.4089 1.5571 Frc consts -- 1.1515 0.7029 0.8209 IR Inten -- 4.6634 4.4352 7.6764 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 2 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 3 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 4 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 5 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 6 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 7 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 8 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 9 1 0.05 0.01 -0.17 -0.47 -0.01 0.55 0.16 0.01 -0.05 10 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 11 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 12 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 13 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 14 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 15 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 16 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 17 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 18 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 19 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 25 26 27 A A A Frequencies -- 950.0937 981.8040 988.0885 Red. masses -- 1.5577 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9003 IR Inten -- 3.4854 13.3519 44.1850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 2 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 3 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 4 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 5 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 6 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 7 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 8 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 9 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 10 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 11 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 12 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 13 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 14 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 15 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 16 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 17 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 18 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 19 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 28 29 30 A A A Frequencies -- 1026.0039 1039.1601 1137.3069 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1773 115.9121 13.2725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 2 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 0.05 3 6 -0.01 -0.01 0.02 -0.02 -0.01 0.05 0.00 -0.02 0.00 4 6 0.03 0.01 -0.05 -0.01 0.00 0.01 0.03 0.03 0.02 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 7 1 0.01 0.00 -0.01 0.01 0.01 0.01 0.07 0.22 0.16 8 1 -0.03 0.00 0.01 -0.06 -0.01 0.03 0.48 -0.25 0.33 9 1 0.06 0.00 -0.08 -0.02 0.00 0.03 0.42 -0.39 0.29 10 1 -0.03 0.01 0.03 0.01 0.00 -0.01 -0.10 -0.14 -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 0.00 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 -0.08 -0.02 0.14 0.02 0.01 -0.04 -0.01 -0.02 -0.01 15 1 0.34 0.08 -0.55 -0.11 -0.03 0.17 -0.01 0.02 0.01 16 1 0.33 0.11 -0.56 -0.11 -0.03 0.18 0.07 -0.06 0.03 17 6 0.02 0.01 -0.05 0.07 0.03 -0.14 0.00 0.01 0.00 18 1 -0.10 -0.04 0.18 -0.30 -0.13 0.57 0.00 0.00 0.01 19 1 -0.09 -0.04 0.18 -0.30 -0.13 0.58 0.04 -0.02 0.02 31 32 33 A A A Frequencies -- 1146.7186 1160.5645 1182.5713 Red. masses -- 1.4847 11.1893 1.0784 Frc consts -- 1.1503 8.8795 0.8885 IR Inten -- 40.8860 200.9617 2.6814 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 2 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 3 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 4 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 5 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 6 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 7 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 8 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 9 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 10 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 11 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 12 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 13 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 14 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 15 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 16 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 17 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 18 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 19 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1244.5166 1305.5618 1328.9151 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3015 15.3386 17.5489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.02 -0.04 -0.04 0.00 0.04 -0.01 2 6 0.01 0.03 0.02 -0.05 0.08 -0.03 0.01 0.02 0.03 3 6 0.03 -0.12 -0.02 -0.01 -0.06 -0.01 0.04 -0.07 0.01 4 6 -0.08 -0.04 -0.05 -0.02 -0.04 -0.02 0.07 0.01 0.04 5 6 0.02 0.02 0.01 0.07 -0.01 0.05 -0.02 -0.04 0.00 6 6 0.01 0.02 0.00 -0.01 -0.05 0.00 -0.02 -0.01 -0.03 7 1 -0.02 0.01 -0.02 0.21 0.21 0.32 -0.03 0.01 -0.03 8 1 -0.43 0.35 -0.32 0.11 -0.07 0.12 -0.10 0.11 -0.07 9 1 0.47 -0.33 0.39 -0.11 0.12 -0.10 -0.12 0.05 -0.10 10 1 0.01 0.05 0.00 0.02 0.43 -0.02 -0.03 -0.01 -0.03 11 16 0.01 0.00 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 0.00 0.00 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.03 0.02 0.01 0.00 0.01 0.00 -0.03 0.00 15 1 0.00 -0.10 -0.02 0.00 0.34 0.06 0.02 0.50 0.10 16 1 -0.11 0.09 -0.05 -0.33 0.20 -0.17 -0.32 0.18 -0.17 17 6 0.00 0.04 0.01 0.00 0.01 0.00 0.02 0.01 0.02 18 1 -0.07 -0.06 -0.05 0.18 0.19 0.13 -0.33 -0.35 -0.25 19 1 0.14 -0.05 0.05 0.32 -0.18 0.13 -0.36 0.22 -0.14 37 38 39 A A A Frequencies -- 1344.2657 1371.2715 1435.2483 Red. masses -- 1.3859 2.4111 4.2106 Frc consts -- 1.4756 2.6712 5.1104 IR Inten -- 5.1535 31.9725 6.5381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 2 6 -0.04 0.07 -0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 3 6 0.04 -0.06 0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 4 6 -0.06 0.01 -0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 5 6 0.06 0.00 0.04 0.03 0.06 0.01 0.19 -0.13 0.17 6 6 0.00 -0.04 0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 7 1 0.15 0.15 0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 8 1 0.12 -0.06 0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 9 1 -0.09 0.10 -0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 10 1 0.02 0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 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 -0.02 0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 15 1 -0.03 -0.45 -0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 16 1 0.32 -0.15 0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 17 6 0.05 0.02 0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 18 1 -0.27 -0.31 -0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 19 1 -0.31 0.21 -0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9704 1604.8845 1763.8542 Red. masses -- 10.2207 8.7242 9.9427 Frc consts -- 13.5486 13.2392 18.2255 IR Inten -- 258.6861 48.8394 7.7313 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.28 0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 2 6 -0.28 -0.02 -0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 3 6 0.03 -0.01 0.00 0.01 0.04 0.01 -0.27 -0.10 -0.16 4 6 0.00 -0.04 -0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 5 6 -0.11 0.29 -0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 6 6 -0.04 -0.52 -0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 7 1 0.10 -0.01 -0.01 0.09 0.28 0.18 0.00 -0.01 0.01 8 1 -0.12 -0.01 -0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 9 1 0.02 0.20 -0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 10 1 0.06 -0.09 -0.05 0.12 0.30 0.09 0.00 0.01 0.03 11 16 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.08 0.08 -0.02 -0.01 0.00 0.00 0.01 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 0.02 0.01 0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 15 1 0.01 -0.05 0.02 0.05 0.03 0.03 0.22 -0.01 0.13 16 1 -0.02 0.03 -0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 17 6 0.03 0.00 0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 18 1 -0.02 -0.04 -0.02 -0.02 0.05 0.02 0.07 -0.10 0.02 19 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.08 0.09 0.05 43 44 45 A A A Frequencies -- 1768.2029 2723.4180 2729.5740 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0620 4.7830 4.8046 IR Inten -- 7.0193 37.1345 41.5625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 8 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 9 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 10 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 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 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 15 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 16 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 17 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 18 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 19 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 46 47 48 A A A Frequencies -- 2736.1562 2739.2815 2750.0847 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5986 34.8213 135.0749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 6 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 7 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 8 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 9 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 10 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 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 0.01 0.01 0.01 -0.01 0.00 -0.01 15 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 16 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 19 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2472 2780.2981 2790.1355 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5094 217.5047 151.8402 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 8 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 9 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 10 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 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 0.01 -0.02 0.00 0.03 -0.05 0.01 15 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 16 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 17 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 18 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 19 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 -- 1157.758611915.371302100.94386 X 0.99861 -0.02361 0.04719 Y 0.02259 0.99950 0.02199 Z -0.04768 -0.02089 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55882 0.94224 0.85901 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.1 (Joules/Mol) 82.43263 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.22 209.77 253.01 320.83 (Kelvin) 376.59 442.19 473.79 489.38 578.46 617.41 654.52 708.51 791.61 862.18 869.92 1038.19 1127.61 1185.95 1209.94 1242.45 1323.97 1361.00 1366.97 1412.60 1421.64 1476.19 1495.12 1636.33 1649.87 1669.79 1701.45 1790.58 1878.41 1912.01 1934.10 1972.95 2065.00 2158.12 2309.07 2537.79 2544.05 3918.39 3927.24 3936.71 3941.21 3956.75 3984.32 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103183D-43 -43.986390 -101.282406 Total V=0 0.273574D+17 16.437075 37.847764 Vib (Bot) 0.155994D-57 -57.806893 -133.105290 Vib (Bot) 1 0.359890D+01 0.556170 1.280630 Vib (Bot) 2 0.223663D+01 0.349593 0.804969 Vib (Bot) 3 0.139240D+01 0.143763 0.331027 Vib (Bot) 4 0.114376D+01 0.058337 0.134325 Vib (Bot) 5 0.885936D+00 -0.052597 -0.121110 Vib (Bot) 6 0.741427D+00 -0.129932 -0.299179 Vib (Bot) 7 0.616200D+00 -0.210278 -0.484183 Vib (Bot) 8 0.567651D+00 -0.245919 -0.566248 Vib (Bot) 9 0.545868D+00 -0.262912 -0.605377 Vib (Bot) 10 0.442655D+00 -0.353935 -0.814964 Vib (Bot) 11 0.406315D+00 -0.391137 -0.900627 Vib (Bot) 12 0.375460D+00 -0.425436 -0.979602 Vib (Bot) 13 0.335989D+00 -0.473675 -1.090678 Vib (Bot) 14 0.285177D+00 -0.544885 -1.254644 Vib (Bot) 15 0.249374D+00 -0.603150 -1.388803 Vib (Bot) 16 0.245788D+00 -0.609439 -1.403285 Vib (V=0) 0.413592D+03 2.616572 6.024879 Vib (V=0) 1 0.413347D+01 0.616315 1.419118 Vib (V=0) 2 0.279183D+01 0.445889 1.026698 Vib (V=0) 3 0.197945D+01 0.296544 0.682819 Vib (V=0) 4 0.174828D+01 0.242610 0.558631 Vib (V=0) 5 0.151729D+01 0.181069 0.416927 Vib (V=0) 6 0.139427D+01 0.144346 0.332369 Vib (V=0) 7 0.129354D+01 0.111779 0.257381 Vib (V=0) 8 0.125646D+01 0.099148 0.228296 Vib (V=0) 9 0.124025D+01 0.093510 0.215314 Vib (V=0) 10 0.116779D+01 0.067365 0.155113 Vib (V=0) 11 0.114428D+01 0.058531 0.134772 Vib (V=0) 12 0.112528D+01 0.051259 0.118029 Vib (V=0) 13 0.110240D+01 0.042340 0.097492 Vib (V=0) 14 0.107561D+01 0.031655 0.072887 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772661D+06 5.887989 13.557596 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001989 -0.000000309 -0.000001134 2 6 -0.000003848 -0.000000407 0.000001182 3 6 0.000000283 -0.000000067 0.000000370 4 6 0.000000950 -0.000000262 -0.000001251 5 6 0.000000299 0.000002791 -0.000001621 6 6 0.000000988 -0.000001948 0.000000300 7 1 0.000000111 -0.000000052 0.000000125 8 1 0.000000011 0.000000034 -0.000000367 9 1 -0.000000411 -0.000000021 0.000000524 10 1 -0.000000195 -0.000000031 0.000000381 11 16 -0.000000107 0.000002841 0.000000299 12 8 -0.000000445 -0.000002604 0.000000075 13 8 0.000000185 0.000000103 0.000000938 14 6 0.000000228 0.000000408 0.000000862 15 1 -0.000000027 0.000000117 -0.000000150 16 1 0.000000034 -0.000000003 -0.000000048 17 6 0.000000090 -0.000000586 -0.000000388 18 1 -0.000000146 -0.000000016 -0.000000074 19 1 0.000000010 0.000000012 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003848 RMS 0.000001011 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004472 RMS 0.000000914 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 --- -0.06424 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06075 0.07775 0.07988 0.08516 0.08589 Eigenvalues --- 0.09249 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18470 0.22898 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27650 0.27936 0.28115 Eigenvalues --- 0.28713 0.36840 0.37731 0.39065 0.45015 Eigenvalues --- 0.49934 0.53987 0.61818 0.75673 0.76880 Eigenvalues --- 0.83748 Eigenvectors required to have negative eigenvalues: R6 R14 D36 D28 D37 1 0.77733 -0.21985 -0.18900 0.18259 -0.16065 R2 R11 D1 R1 D11 1 0.15879 -0.15195 0.14972 -0.14620 -0.14245 Angle between quadratic step and forces= 68.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 0.00000 0.00000 0.00000 0.00000 2.62393 R2 2.66843 0.00000 0.00000 0.00000 0.00000 2.66843 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R4 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67302 0.00000 0.00000 0.00003 0.00003 3.67305 R7 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62299 0.00000 0.00000 0.00001 0.00001 2.62300 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.78072 0.00000 0.00000 0.00001 0.00001 2.78073 R15 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A2 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A3 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A4 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 A5 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A6 1.70028 0.00000 0.00000 -0.00003 -0.00003 1.70025 A7 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A8 1.58673 0.00000 0.00000 -0.00001 -0.00001 1.58672 A9 1.66690 0.00000 0.00000 0.00001 0.00001 1.66690 A10 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10577 A12 2.16490 0.00000 0.00000 0.00000 0.00000 2.16491 A13 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A14 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A15 2.11991 0.00000 0.00000 -0.00001 -0.00001 2.11991 A16 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A17 2.03310 0.00000 0.00000 0.00000 0.00000 2.03309 A18 2.09269 0.00000 0.00000 -0.00001 -0.00001 2.09269 A19 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A20 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A21 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A22 2.24487 0.00000 0.00000 -0.00001 -0.00001 2.24486 A23 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A24 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A27 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A28 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -0.51193 0.00000 0.00000 0.00004 0.00004 -0.51189 D2 2.91553 0.00000 0.00000 0.00000 0.00000 2.91553 D3 1.15150 0.00000 0.00000 0.00001 0.00001 1.15151 D4 2.78775 0.00000 0.00000 0.00002 0.00002 2.78777 D5 -0.06797 0.00000 0.00000 -0.00001 -0.00001 -0.06798 D6 -1.83201 0.00000 0.00000 0.00000 0.00000 -1.83201 D7 0.00408 0.00000 0.00000 -0.00002 -0.00002 0.00406 D8 -3.00293 0.00000 0.00000 -0.00003 -0.00003 -3.00296 D9 2.98920 0.00000 0.00000 -0.00001 -0.00001 2.98920 D10 -0.01780 0.00000 0.00000 -0.00001 -0.00001 -0.01782 D11 0.53473 0.00000 0.00000 -0.00004 -0.00004 0.53469 D12 -2.58961 0.00000 0.00000 -0.00005 -0.00005 -2.58967 D13 -2.88148 0.00000 0.00000 0.00000 0.00000 -2.88149 D14 0.27736 0.00000 0.00000 -0.00002 -0.00002 0.27734 D15 -1.19432 0.00000 0.00000 0.00000 0.00000 -1.19432 D16 1.96452 0.00000 0.00000 -0.00002 -0.00002 1.96450 D17 -0.89810 0.00000 0.00000 -0.00004 -0.00004 -0.89814 D18 1.19687 0.00000 0.00000 -0.00003 -0.00003 1.19683 D19 -3.03645 0.00000 0.00000 -0.00003 -0.00003 -3.03648 D20 -0.07312 0.00000 0.00000 0.00003 0.00003 -0.07309 D21 3.07353 0.00000 0.00000 0.00004 0.00004 3.07357 D22 3.05057 0.00000 0.00000 0.00004 0.00004 3.05061 D23 -0.08597 0.00000 0.00000 0.00005 0.00005 -0.08592 D24 3.11137 0.00000 0.00000 0.00001 0.00001 3.11138 D25 -0.02710 0.00000 0.00000 0.00001 0.00001 -0.02709 D26 -0.01140 0.00000 0.00000 0.00000 0.00000 -0.01140 D27 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D28 -0.41274 0.00000 0.00000 -0.00001 -0.00001 -0.41275 D29 3.09138 0.00000 0.00000 0.00002 0.00002 3.09140 D30 2.72390 0.00000 0.00000 -0.00002 -0.00002 2.72388 D31 -0.05516 0.00000 0.00000 0.00001 0.00001 -0.05515 D32 0.00052 0.00000 0.00000 -0.00001 -0.00001 0.00051 D33 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D34 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D35 -0.00741 0.00000 0.00000 0.00001 0.00001 -0.00740 D36 0.46923 0.00000 0.00000 0.00000 0.00000 0.46924 D37 -2.80840 0.00000 0.00000 0.00001 0.00001 -2.80839 D38 -3.04724 0.00000 0.00000 -0.00002 -0.00002 -3.04726 D39 -0.04169 0.00000 0.00000 -0.00002 -0.00002 -0.04170 D40 1.85586 0.00000 0.00000 0.00001 0.00001 1.85587 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000089 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-2.358353D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,12) 1.9437 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,17) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,10) 1.092 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4715 -DE/DX = 0.0 ! ! R15 R(11,13) 1.4297 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0812 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0592 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.1511 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1636 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6158 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.2131 -DE/DX = 0.0 ! ! A6 A(1,2,12) 97.4187 -DE/DX = 0.0 ! ! A7 A(3,2,8) 117.2095 -DE/DX = 0.0 ! ! A8 A(3,2,12) 90.9128 -DE/DX = 0.0 ! ! A9 A(8,2,12) 95.5063 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3004 -DE/DX = 0.0 ! ! A11 A(2,3,17) 120.6518 -DE/DX = 0.0 ! ! A12 A(4,3,17) 124.0398 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2059 -DE/DX = 0.0 ! ! A14 A(3,4,14) 123.3313 -DE/DX = 0.0 ! ! A15 A(5,4,14) 121.4622 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2282 -DE/DX = 0.0 ! ! A17 A(4,5,9) 116.4878 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.9025 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.806 -DE/DX = 0.0 ! ! A20 A(1,6,10) 119.3361 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.4024 -DE/DX = 0.0 ! ! A22 A(12,11,13) 128.6217 -DE/DX = 0.0 ! ! A23 A(2,12,11) 119.2196 -DE/DX = 0.0 ! ! A24 A(4,14,15) 123.6748 -DE/DX = 0.0 ! ! A25 A(4,14,16) 123.4099 -DE/DX = 0.0 ! ! A26 A(15,14,16) 112.9114 -DE/DX = 0.0 ! ! A27 A(3,17,18) 123.5168 -DE/DX = 0.0 ! ! A28 A(3,17,19) 123.4457 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0372 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -29.3314 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 167.0477 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) 65.9758 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 159.7263 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -3.8945 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) -104.9664 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.2336 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -172.0552 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 171.2687 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -1.0201 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 30.6379 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) -148.3739 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -165.0967 -DE/DX = 0.0 ! ! D14 D(8,2,3,17) 15.8915 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) -68.4297 -DE/DX = 0.0 ! ! D16 D(12,2,3,17) 112.5586 -DE/DX = 0.0 ! ! D17 D(1,2,12,11) -51.4571 -DE/DX = 0.0 ! ! D18 D(3,2,12,11) 68.5754 -DE/DX = 0.0 ! ! D19 D(8,2,12,11) -173.9756 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -4.1892 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) 176.1003 -DE/DX = 0.0 ! ! D22 D(17,3,4,5) 174.7848 -DE/DX = 0.0 ! ! D23 D(17,3,4,14) -4.9257 -DE/DX = 0.0 ! ! D24 D(2,3,17,18) 178.2686 -DE/DX = 0.0 ! ! D25 D(2,3,17,19) -1.5527 -DE/DX = 0.0 ! ! D26 D(4,3,17,18) -0.6532 -DE/DX = 0.0 ! ! D27 D(4,3,17,19) 179.5255 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -23.6483 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 177.1232 -DE/DX = 0.0 ! ! D30 D(14,4,5,6) 156.0681 -DE/DX = 0.0 ! ! D31 D(14,4,5,9) -3.1604 -DE/DX = 0.0 ! ! D32 D(3,4,14,15) 0.0299 -DE/DX = 0.0 ! ! D33 D(3,4,14,16) 179.2683 -DE/DX = 0.0 ! ! D34 D(5,4,14,15) -179.663 -DE/DX = 0.0 ! ! D35 D(5,4,14,16) -0.4246 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 26.885 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -160.9095 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -174.5939 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -2.3884 -DE/DX = 0.0 ! ! D40 D(13,11,12,2) 106.3332 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C8H8O2S1|AC4515|08-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.0900254448,-1.6241572587,1.1600136454|C,-0 .6868471991,-1.5492221534,0.0115989319|C,-1.5539801602,-0.3604979503,- 0.2136470151|C,-1.0483973568,0.9140795992,0.36417522|C,0.1914005842,0. 79633486,1.1598045646|C,0.5372375921,-0.4165593188,1.7393746817|H,0.46 94183149,-2.5752135957,1.5201984553|H,-0.8855549005,-2.4342164494,-0.5 956545731|H,0.6076870683,1.7257847554,1.5530780532|H,1.2540216341,-0.4 512989822,2.5624194131|S,1.4211811133,0.3794388528,-0.7447299314|O,0.6 755394302,-0.8172643725,-1.1656976474|O,2.7739332135,0.4745759084,-0.2 919607032|C,-1.6609555627,2.0951076251,0.1930481516|H,-2.5695175868,2. 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Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 10:06:43 2018.