Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12180. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da endo ts opt.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; ------------------ alt-da endo ts opt ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.64694 2.09519 0.18632 C 1.05084 0.90931 0.38439 C 1.55741 -0.36472 -0.19385 C 2.70727 -0.46826 -0.8751 H -0.58164 1.725 1.60026 H 1.28894 3.01929 0.61389 C -0.16245 0.79296 1.21743 C 0.7145 -1.56413 0.05105 H 3.06634 -1.39557 -1.29829 C -0.09444 -1.63241 1.16149 C -0.54585 -0.41412 1.75029 H 0.92536 -2.44776 -0.55389 H -0.50798 -2.57563 1.50521 H -1.28813 -0.46294 2.5495 H 2.53977 2.22436 -0.40642 H 3.37214 0.36447 -1.05593 S -1.40928 0.36534 -0.7882 O -0.67666 -0.82702 -1.18237 O -2.76231 0.52457 -0.37203 Add virtual bond connecting atoms O18 and C8 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0793 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0794 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.488 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4763 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3405 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4863 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0808 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0913 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.374 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.3755 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.0914 calculate D2E/DX2 analytically ! ! R14 R(8,18) 2.0 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4264 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0857 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0918 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4245 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.4213 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 123.656 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 112.9191 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.2326 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 121.1967 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 115.568 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.7549 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 115.7116 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.5217 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.3863 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 123.5847 calculate D2E/DX2 analytically ! ! A12 A(9,4,16) 113.0289 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 116.5075 calculate D2E/DX2 analytically ! ! A14 A(2,7,11) 121.1561 calculate D2E/DX2 analytically ! ! A15 A(5,7,11) 120.4676 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 120.437 calculate D2E/DX2 analytically ! ! A17 A(3,8,12) 116.9011 calculate D2E/DX2 analytically ! ! A18 A(3,8,18) 89.7388 calculate D2E/DX2 analytically ! ! A19 A(10,8,12) 121.3906 calculate D2E/DX2 analytically ! ! A20 A(10,8,18) 96.1472 calculate D2E/DX2 analytically ! ! A21 A(12,8,18) 95.218 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 118.4857 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.512 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 119.3911 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.1277 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 120.8537 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 118.6271 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.5032 calculate D2E/DX2 analytically ! ! A29 A(8,18,17) 119.0492 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -179.241 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 0.1241 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 0.0101 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 179.3753 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 5.4661 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -175.782 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) -173.9319 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 4.82 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) 4.1244 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) -160.3793 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -176.4643 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) 19.032 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -179.5766 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) 0.596 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,9) 1.7288 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,16) -178.0986 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,10) -27.1543 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,12) 165.5457 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,18) 69.8256 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,10) 151.641 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,12) -15.6589 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,18) -111.379 calculate D2E/DX2 analytically ! ! D23 D(2,7,11,10) -22.1838 calculate D2E/DX2 analytically ! ! D24 D(2,7,11,14) 165.0971 calculate D2E/DX2 analytically ! ! D25 D(5,7,11,10) 173.9208 calculate D2E/DX2 analytically ! ! D26 D(5,7,11,14) 1.2018 calculate D2E/DX2 analytically ! ! D27 D(3,8,10,11) 25.6094 calculate D2E/DX2 analytically ! ! D28 D(3,8,10,13) -163.4108 calculate D2E/DX2 analytically ! ! D29 D(12,8,10,11) -167.6684 calculate D2E/DX2 analytically ! ! D30 D(12,8,10,13) 3.3113 calculate D2E/DX2 analytically ! ! D31 D(18,8,10,11) -67.7135 calculate D2E/DX2 analytically ! ! D32 D(18,8,10,13) 103.2662 calculate D2E/DX2 analytically ! ! D33 D(3,8,18,17) -67.8814 calculate D2E/DX2 analytically ! ! D34 D(10,8,18,17) 52.7182 calculate D2E/DX2 analytically ! ! D35 D(12,8,18,17) 175.123 calculate D2E/DX2 analytically ! ! D36 D(8,10,11,7) -0.633 calculate D2E/DX2 analytically ! ! D37 D(8,10,11,14) 172.2468 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,7) -171.8085 calculate D2E/DX2 analytically ! ! D39 D(13,10,11,14) 1.0712 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,8) -108.0839 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 1.646943 2.095193 0.186318 2 6 0 1.050841 0.909309 0.384387 3 6 0 1.557411 -0.364715 -0.193852 4 6 0 2.707270 -0.468259 -0.875100 5 1 0 -0.581642 1.725000 1.600260 6 1 0 1.288940 3.019287 0.613885 7 6 0 -0.162445 0.792963 1.217429 8 6 0 0.714504 -1.564129 0.051051 9 1 0 3.066341 -1.395568 -1.298290 10 6 0 -0.094441 -1.632405 1.161491 11 6 0 -0.545846 -0.414121 1.750288 12 1 0 0.925358 -2.447761 -0.553889 13 1 0 -0.507983 -2.575634 1.505212 14 1 0 -1.288126 -0.462940 2.549495 15 1 0 2.539770 2.224364 -0.406423 16 1 0 3.372138 0.364468 -1.055926 17 16 0 -1.409278 0.365336 -0.788199 18 8 0 -0.676659 -0.827016 -1.182372 19 8 0 -2.762312 0.524565 -0.372030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341972 0.000000 3 C 2.490721 1.487989 0.000000 4 C 2.970217 2.495548 1.340521 0.000000 5 H 2.665120 2.192875 3.487305 4.664197 0.000000 6 H 1.079319 2.135736 3.489410 4.048668 2.479353 7 C 2.456192 1.476333 2.507955 3.768902 1.091320 8 C 3.778674 2.518359 1.486292 2.455566 3.859846 9 H 4.050205 3.493723 2.135254 1.080705 5.607791 10 C 4.228282 2.894110 2.484473 3.654110 3.420826 11 C 3.681166 2.483256 2.864579 4.180712 2.144674 12 H 4.659080 3.487983 2.206399 2.682688 4.931870 13 H 5.310350 3.978820 3.469990 4.521589 4.302315 14 H 4.554479 3.470090 3.953819 5.262230 2.487418 15 H 1.079429 2.138144 2.777327 2.738235 3.744243 16 H 2.741328 2.785637 2.137315 1.080825 4.953660 17 S 3.644527 2.779038 3.112470 4.201000 2.870262 18 O 3.976398 2.907544 2.486355 3.416738 3.776884 19 O 4.713826 3.906447 4.413907 5.581676 3.175893 6 7 8 9 10 6 H 0.000000 7 C 2.725308 0.000000 8 C 4.653435 2.772248 0.000000 9 H 5.128987 4.641505 2.716665 0.000000 10 C 4.883836 2.426966 1.375547 4.012126 0.000000 11 C 4.055384 1.374040 2.407988 4.827521 1.426417 12 H 5.602187 3.850088 1.091429 2.499010 2.155765 13 H 5.943613 3.398479 2.152255 4.693397 1.085745 14 H 4.744867 2.149151 3.386055 5.885289 2.172346 15 H 1.799307 3.462336 4.230078 3.765184 4.926671 16 H 3.765109 4.224338 3.465242 1.802770 4.574015 17 S 4.036047 2.400000 2.989586 4.836542 3.085621 18 O 4.678051 2.940713 2.000001 3.787709 2.545844 19 O 4.858838 3.059040 4.077976 6.206292 3.757891 11 12 13 14 15 11 C 0.000000 12 H 3.407252 0.000000 13 H 2.175692 2.512114 0.000000 14 H 1.091831 4.297676 2.482464 0.000000 15 H 4.597176 4.945384 5.998594 5.532797 0.000000 16 H 4.881766 3.761304 5.500815 5.949935 2.138669 17 S 2.792308 3.663187 3.836844 3.441064 4.381406 18 O 2.964471 2.363951 3.210798 3.799115 4.500937 19 O 3.209063 4.739906 4.268169 3.418143 5.567995 16 17 18 19 16 H 0.000000 17 S 4.788906 0.000000 18 O 4.222367 1.453893 0.000000 19 O 6.174530 1.424518 2.614072 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646943 2.095193 0.186318 2 6 0 1.050841 0.909309 0.384387 3 6 0 1.557411 -0.364715 -0.193852 4 6 0 2.707270 -0.468259 -0.875100 5 1 0 -0.581642 1.725000 1.600260 6 1 0 1.288940 3.019287 0.613885 7 6 0 -0.162445 0.792963 1.217429 8 6 0 0.714504 -1.564129 0.051051 9 1 0 3.066341 -1.395568 -1.298290 10 6 0 -0.094441 -1.632405 1.161491 11 6 0 -0.545846 -0.414121 1.750288 12 1 0 0.925358 -2.447761 -0.553889 13 1 0 -0.507983 -2.575634 1.505212 14 1 0 -1.288126 -0.462940 2.549495 15 1 0 2.539770 2.224364 -0.406423 16 1 0 3.372138 0.364468 -1.055926 17 16 0 -1.409278 0.365336 -0.788199 18 8 0 -0.676659 -0.827016 -1.182372 19 8 0 -2.762312 0.524565 -0.372030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5273956 0.9361841 0.8596047 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.112270724126 3.959341326653 0.352090079524 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 1.985801456881 1.718345210579 0.726386244938 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 2.943080303364 -0.689211125072 -0.366327104416 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 5.115998927501 -0.884880675654 -1.653699252992 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 H5 Shell 5 S 6 bf 17 - 17 -1.099144508561 3.259777451695 3.024053227308 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 H6 Shell 6 S 6 bf 18 - 18 2.435742896754 5.705625829199 1.160074612983 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -0.306976778473 1.498482867893 2.300607482129 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 C8 Shell 8 SP 6 bf 23 - 26 1.350217180859 -2.955775289840 0.096472494707 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 H9 Shell 9 S 6 bf 27 - 27 5.794544983087 -2.637240647483 -2.453412455167 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.178467310738 -3.084798408661 2.194899981708 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.031499402878 -0.782575395561 3.307565059573 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.748673688631 -4.625597725861 -1.046698432121 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.959948228368 -4.867242989931 2.844438537830 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.434205306092 -0.874830098397 4.817847413058 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 4.799469209849 4.203439336728 -0.768028078209 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 40 - 40 6.372417179434 0.688745443587 -1.995410870697 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 S17 Shell 17 SPD 6 bf 41 - 49 -2.663149588154 0.690384677481 -1.489480162318 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 O18 Shell 18 SP 6 bf 50 - 53 -1.278700056966 -1.562833895881 -2.234359181296 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 O19 Shell 19 SP 6 bf 54 - 57 -5.220013331550 0.991283583223 -0.703034727321 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 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 347.0074948384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.560716194587E-02 A.U. after 20 cycles NFock= 19 Conv=0.83D-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=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=9.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=3.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.28D-05 Max=8.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.55D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.84D-06 Max=8.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.98D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.05D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.32D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=4.23D-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 -- -1.17485 -1.10994 -1.07830 -1.01733 -0.99410 Alpha occ. eigenvalues -- -0.90301 -0.84708 -0.77305 -0.74603 -0.71983 Alpha occ. eigenvalues -- -0.63452 -0.61015 -0.60112 -0.58305 -0.54690 Alpha occ. eigenvalues -- -0.54324 -0.52805 -0.52365 -0.51336 -0.49290 Alpha occ. eigenvalues -- -0.47591 -0.45553 -0.44319 -0.43649 -0.42836 Alpha occ. eigenvalues -- -0.40419 -0.37721 -0.34931 -0.31587 Alpha virt. eigenvalues -- -0.03159 -0.01534 0.01485 0.02681 0.04641 Alpha virt. eigenvalues -- 0.08239 0.10011 0.13377 0.13574 0.14963 Alpha virt. eigenvalues -- 0.16390 0.17486 0.18792 0.19491 0.20420 Alpha virt. eigenvalues -- 0.20973 0.21133 0.21309 0.21736 0.22112 Alpha virt. eigenvalues -- 0.22266 0.22740 0.23436 0.27826 0.28817 Alpha virt. eigenvalues -- 0.29319 0.29950 0.33025 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17485 -1.10994 -1.07830 -1.01733 -0.99410 1 1 C 1S 0.02161 -0.12756 -0.12960 -0.32143 -0.32963 2 1PX -0.01132 0.03302 0.02687 0.01996 0.08163 3 1PY -0.01504 0.07152 0.06220 0.10558 0.07157 4 1PZ 0.00244 -0.00850 -0.01092 0.00691 -0.04238 5 2 C 1S 0.07792 -0.29412 -0.24197 -0.29713 -0.32578 6 1PX -0.03022 0.02333 0.00126 -0.13833 0.06164 7 1PY -0.02205 0.06217 0.02778 -0.06990 -0.17762 8 1PZ 0.00252 -0.00025 -0.01120 0.09084 -0.07279 9 3 C 1S 0.06139 -0.30668 -0.23530 -0.31602 0.29534 10 1PX -0.03086 0.05752 0.00767 -0.13400 0.06953 11 1PY 0.00403 -0.00416 -0.01138 -0.09573 -0.18726 12 1PZ 0.01223 -0.03249 -0.02847 0.06946 -0.07603 13 4 C 1S 0.01353 -0.13622 -0.13025 -0.34443 0.30726 14 1PX -0.01203 0.07095 0.05463 0.08668 -0.08978 15 1PY 0.00153 -0.00740 -0.00870 -0.04181 -0.04648 16 1PZ 0.00610 -0.04181 -0.03794 -0.05582 0.04267 17 5 H 1S 0.03767 -0.07146 -0.07503 0.03725 -0.16396 18 6 H 1S 0.00772 -0.04070 -0.04409 -0.10793 -0.14597 19 7 C 1S 0.11582 -0.25345 -0.21648 0.14478 -0.35217 20 1PX -0.01334 -0.05280 -0.03431 -0.09522 -0.04925 21 1PY -0.03826 0.08128 0.05088 -0.14037 -0.03207 22 1PZ -0.03102 0.02935 0.00740 0.08299 0.01550 23 8 C 1S 0.07063 -0.28762 -0.18372 0.11270 0.37580 24 1PX -0.02386 0.01923 -0.02040 -0.12434 0.04704 25 1PY 0.03228 -0.08560 -0.04172 -0.04449 0.01358 26 1PZ 0.01399 -0.04214 -0.05200 0.11694 -0.00359 27 9 H 1S 0.00380 -0.04514 -0.04355 -0.11818 0.14033 28 10 C 1S 0.08164 -0.25494 -0.18188 0.34953 0.17018 29 1PX -0.00222 -0.03407 -0.02675 -0.02317 0.07813 30 1PY 0.03958 -0.08763 -0.06067 0.08436 -0.04651 31 1PZ -0.01905 0.05320 0.01644 0.00764 -0.10117 32 11 C 1S 0.10610 -0.25035 -0.20668 0.38484 -0.13898 33 1PX 0.00823 -0.06173 -0.04359 0.02447 -0.00304 34 1PY 0.01350 -0.00583 -0.01591 -0.03651 -0.13486 35 1PZ -0.04680 0.07952 0.04898 -0.05422 0.00300 36 12 H 1S 0.01662 -0.08976 -0.05722 0.02320 0.17277 37 13 H 1S 0.02129 -0.07091 -0.05309 0.12974 0.06779 38 14 H 1S 0.03138 -0.06932 -0.06487 0.14754 -0.05819 39 15 H 1S 0.00564 -0.04490 -0.04731 -0.14339 -0.10117 40 16 H 1S 0.00412 -0.04680 -0.04830 -0.15087 0.09036 41 17 S 1S 0.61791 0.07274 0.08753 -0.03556 -0.01810 42 1PX -0.12879 -0.29217 0.24557 0.00354 -0.04490 43 1PY -0.16867 0.11850 -0.22889 0.00907 -0.01630 44 1PZ 0.04390 0.04576 -0.14837 0.04018 -0.02170 45 1D 0 -0.04774 -0.00968 -0.01070 0.00664 -0.00581 46 1D+1 -0.04581 -0.02291 0.00034 0.00647 -0.00531 47 1D-1 0.02624 -0.00416 0.02343 -0.00589 -0.00370 48 1D+2 0.03578 0.04704 -0.05323 -0.00177 0.00637 49 1D-2 -0.05841 0.00932 -0.03750 0.00594 -0.00305 50 18 O 1S 0.40032 -0.29600 0.56313 -0.05604 0.02851 51 1PX -0.13088 -0.01773 -0.10501 0.01559 0.03528 52 1PY 0.17405 -0.06251 0.15880 -0.03097 -0.03001 53 1PZ 0.08528 -0.06035 0.02453 0.02330 0.02112 54 19 O 1S 0.46286 0.43298 -0.36309 -0.02592 0.06577 55 1PX 0.24822 0.14173 -0.09501 -0.00849 0.00691 56 1PY -0.05792 -0.00847 -0.01481 0.00151 -0.00630 57 1PZ -0.07335 -0.05279 0.01580 0.01354 -0.01194 6 7 8 9 10 O O O O O Eigenvalues -- -0.90301 -0.84708 -0.77305 -0.74603 -0.71983 1 1 C 1S -0.32284 0.31925 0.18380 -0.03705 0.24045 2 1PX 0.02451 0.07441 -0.01509 -0.03449 0.13613 3 1PY 0.02473 0.05242 0.17911 0.00815 0.16851 4 1PZ -0.00926 -0.03614 0.04279 0.00980 -0.06944 5 2 C 1S -0.13774 -0.14293 -0.22216 -0.00845 -0.20276 6 1PX -0.08102 0.17975 -0.12577 -0.08573 0.14629 7 1PY -0.14950 0.19199 0.24870 0.04142 -0.01145 8 1PZ 0.03870 -0.07091 0.13109 0.02246 -0.11548 9 3 C 1S 0.12267 -0.15679 -0.22828 -0.09568 0.19027 10 1PX 0.18327 0.21471 0.07119 0.04949 -0.08801 11 1PY 0.01493 0.05406 -0.27541 -0.00464 -0.16614 12 1PZ -0.10482 -0.10251 -0.11467 -0.01552 -0.00383 13 4 C 1S 0.36578 0.26803 0.17129 0.10950 -0.22625 14 1PX -0.02247 0.08323 0.10529 0.07723 -0.19452 15 1PY -0.00041 0.04152 -0.12236 -0.01182 -0.04197 16 1PZ 0.01286 -0.03589 -0.09233 -0.04143 0.09411 17 5 H 1S 0.11804 -0.09983 0.24676 0.03697 -0.06814 18 6 H 1S -0.14335 0.15125 0.18921 -0.00505 0.16030 19 7 C 1S 0.27606 -0.23710 0.27700 0.03909 -0.13516 20 1PX -0.11156 -0.08936 -0.11254 -0.00126 -0.18696 21 1PY -0.10295 -0.06884 0.14499 0.07914 -0.15036 22 1PZ 0.10513 0.09281 0.10564 -0.10755 0.12868 23 8 C 1S -0.32689 -0.19082 0.26196 0.01066 0.13028 24 1PX 0.10640 -0.09848 0.01575 -0.02814 0.18669 25 1PY 0.08014 -0.09013 -0.17908 -0.07773 0.11979 26 1PZ -0.09609 0.09289 -0.09876 0.11032 -0.14534 27 9 H 1S 0.16101 0.12724 0.18368 0.08278 -0.14971 28 10 C 1S -0.26888 0.30843 -0.10379 0.11208 -0.23563 29 1PX -0.09937 -0.13892 0.09659 0.03208 0.01168 30 1PY 0.11491 0.01456 -0.09820 -0.08497 0.14921 31 1PZ 0.15028 0.15897 -0.15627 -0.04325 0.01489 32 11 C 1S 0.28697 0.28095 -0.06484 -0.14344 0.20288 33 1PX -0.03576 -0.06161 -0.02297 0.02100 -0.10604 34 1PY 0.18827 -0.22144 0.22834 -0.03118 0.08954 35 1PZ 0.02830 0.06201 0.00819 -0.07447 0.08848 36 12 H 1S -0.14101 -0.08130 0.24188 -0.00052 0.06929 37 13 H 1S -0.12881 0.19021 -0.04763 0.07862 -0.18589 38 14 H 1S 0.14725 0.18181 -0.02252 -0.10602 0.17316 39 15 H 1S -0.12740 0.20365 0.08503 -0.03265 0.20705 40 16 H 1S 0.15400 0.18146 0.07930 0.07706 -0.19784 41 17 S 1S 0.02837 -0.02484 -0.05812 0.48537 0.17686 42 1PX 0.02769 -0.03325 -0.00463 0.06509 0.00548 43 1PY 0.00370 -0.04270 0.01257 0.04674 0.00951 44 1PZ 0.01937 -0.04216 0.03838 0.00683 -0.00191 45 1D 0 0.00678 -0.00170 0.00290 0.00791 0.00260 46 1D+1 0.00239 -0.00536 0.00218 0.00828 -0.00127 47 1D-1 0.00387 0.00395 -0.00162 -0.00025 -0.00418 48 1D+2 -0.00551 -0.00843 -0.00015 -0.01045 0.00204 49 1D-2 0.00081 -0.00311 0.00296 0.00513 -0.00082 50 18 O 1S -0.03010 0.03761 0.10541 -0.47381 -0.16654 51 1PX -0.03207 -0.06739 0.05486 -0.15177 -0.00801 52 1PY 0.04035 0.00401 -0.08441 0.23938 0.08856 53 1PZ -0.02828 -0.03149 0.01127 0.07213 0.03393 54 19 O 1S -0.06124 -0.00033 0.04397 -0.47114 -0.18016 55 1PX 0.00381 -0.00994 -0.01672 0.23688 0.10638 56 1PY 0.00187 -0.01147 0.00840 -0.01617 -0.01361 57 1PZ 0.01038 -0.00961 0.02143 -0.06243 -0.02955 11 12 13 14 15 O O O O O Eigenvalues -- -0.63452 -0.61015 -0.60112 -0.58305 -0.54690 1 1 C 1S 0.09130 -0.04187 0.03512 0.00253 -0.00072 2 1PX 0.16460 0.20811 0.15651 -0.03486 0.02782 3 1PY 0.20153 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27 9 H 1S 0.84164 28 10 C 1S 1.10438 29 1PX 1.10959 30 1PY 1.06172 31 1PZ 1.05245 32 11 C 1S 1.11096 33 1PX 0.98036 34 1PY 0.95772 35 1PZ 0.97048 36 12 H 1S 0.85347 37 13 H 1S 0.83106 38 14 H 1S 0.85313 39 15 H 1S 0.83833 40 16 H 1S 0.84061 41 17 S 1S 1.88336 42 1PX 0.79139 43 1PY 0.86469 44 1PZ 0.80179 45 1D 0 0.06098 46 1D+1 0.09435 47 1D-1 0.04276 48 1D+2 0.10819 49 1D-2 0.17319 50 18 O 1S 1.88529 51 1PX 1.56040 52 1PY 1.58041 53 1PZ 1.58838 54 19 O 1S 1.87441 55 1PX 1.46061 56 1PY 1.65897 57 1PZ 1.62126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.396400 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.909096 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.995030 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.334305 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.831456 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839397 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.318309 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.919682 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841642 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.328137 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019526 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853469 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.831055 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853126 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838330 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840606 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.820710 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.614472 19 O 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.615250 Mulliken charges: 1 1 C -0.396400 2 C 0.090904 3 C 0.004970 4 C -0.334305 5 H 0.168544 6 H 0.160603 7 C -0.318309 8 C 0.080318 9 H 0.158358 10 C -0.328137 11 C -0.019526 12 H 0.146531 13 H 0.168945 14 H 0.146874 15 H 0.161670 16 H 0.159394 17 S 1.179290 18 O -0.614472 19 O -0.615250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.074127 2 C 0.090904 3 C 0.004970 4 C -0.016553 7 C -0.149765 8 C 0.226849 10 C -0.159193 11 C 0.127348 17 S 1.179290 18 O -0.614472 19 O -0.615250 APT charges: 1 1 C -0.396400 2 C 0.090904 3 C 0.004970 4 C -0.334305 5 H 0.168544 6 H 0.160603 7 C -0.318309 8 C 0.080318 9 H 0.158358 10 C -0.328137 11 C -0.019526 12 H 0.146531 13 H 0.168945 14 H 0.146874 15 H 0.161670 16 H 0.159394 17 S 1.179290 18 O -0.614472 19 O -0.615250 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.074127 2 C 0.090904 3 C 0.004970 4 C -0.016553 7 C -0.149765 8 C 0.226849 10 C -0.159193 11 C 0.127348 17 S 1.179290 18 O -0.614472 19 O -0.615250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1481 Y= 0.4107 Z= 0.0045 Tot= 2.1870 N-N= 3.470074948384D+02 E-N=-6.222526586075D+02 KE=-3.449809529442D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174849 -0.920639 2 O -1.109944 -1.022585 3 O -1.078300 -0.941277 4 O -1.017327 -1.023995 5 O -0.994100 -1.004808 6 O -0.903008 -0.911249 7 O -0.847080 -0.861215 8 O -0.773046 -0.775151 9 O -0.746029 -0.632920 10 O -0.719831 -0.715923 11 O -0.634519 -0.628238 12 O -0.610150 -0.580434 13 O -0.601122 -0.608858 14 O -0.583054 -0.486200 15 O -0.546903 -0.392452 16 O -0.543240 -0.452286 17 O -0.528049 -0.522262 18 O -0.523645 -0.446103 19 O -0.513364 -0.526419 20 O -0.492898 -0.480378 21 O -0.475908 -0.393430 22 O -0.455530 -0.440322 23 O -0.443188 -0.364872 24 O -0.436485 -0.381876 25 O -0.428365 -0.358454 26 O -0.404187 -0.395808 27 O -0.377211 -0.364986 28 O -0.349311 -0.269665 29 O -0.315866 -0.346247 30 V -0.031589 -0.303191 31 V -0.015335 -0.149884 32 V 0.014851 -0.143944 33 V 0.026808 -0.276105 34 V 0.046409 -0.214223 35 V 0.082394 -0.214098 36 V 0.100112 -0.064488 37 V 0.133769 -0.220679 38 V 0.135745 -0.222899 39 V 0.149633 -0.240148 40 V 0.163899 -0.188709 41 V 0.174860 -0.211009 42 V 0.187917 -0.234919 43 V 0.194905 -0.213374 44 V 0.204198 -0.189177 45 V 0.209726 -0.236323 46 V 0.211334 -0.246084 47 V 0.213086 -0.230025 48 V 0.217359 -0.233181 49 V 0.221123 -0.237035 50 V 0.222655 -0.238597 51 V 0.227396 -0.245210 52 V 0.234362 -0.247015 53 V 0.278258 -0.066819 54 V 0.288167 -0.126336 55 V 0.293185 -0.102975 56 V 0.299505 -0.108637 57 V 0.330254 -0.043972 Total kinetic energy from orbitals=-3.449809529442D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.720 -13.404 97.527 -26.803 3.582 63.690 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 -0.000013811 0.000001031 0.000010810 2 6 0.000023613 -0.000008267 -0.000020932 3 6 -0.000000562 0.000010167 0.000003606 4 6 0.000002539 0.000006099 0.000004100 5 1 0.000005893 -0.000000449 0.000000401 6 1 0.000004321 -0.000001914 0.000001004 7 6 0.001490716 0.000524912 0.002441692 8 6 0.006136306 -0.003269486 0.005452196 9 1 0.000003366 -0.000002304 0.000001913 10 6 -0.000000741 -0.000005300 -0.000011538 11 6 0.000004295 0.000012811 0.000005269 12 1 0.000003007 0.000006709 -0.000006440 13 1 -0.000002805 0.000000632 -0.000000114 14 1 0.000000927 -0.000001012 0.000004893 15 1 0.000001587 0.000000001 -0.000001415 16 1 -0.000003967 -0.000002583 -0.000005437 17 16 -0.001515569 -0.000507194 -0.002435054 18 8 -0.006148323 0.003245384 -0.005440595 19 8 0.000009209 -0.000009237 -0.000004356 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148323 RMS 0.001741900 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011189915 RMS 0.001678699 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 --- -0.02897 0.00193 0.00820 0.01062 0.01163 Eigenvalues --- 0.01707 0.01835 0.01939 0.01972 0.02078 Eigenvalues --- 0.02389 0.02867 0.03953 0.04412 0.04528 Eigenvalues --- 0.04776 0.06841 0.07819 0.08526 0.08545 Eigenvalues --- 0.08653 0.10178 0.10497 0.10685 0.10799 Eigenvalues --- 0.10956 0.13848 0.14155 0.14839 0.15616 Eigenvalues --- 0.17896 0.19284 0.25989 0.26306 0.26849 Eigenvalues --- 0.26935 0.27230 0.27920 0.27944 0.28096 Eigenvalues --- 0.29485 0.36926 0.37845 0.39026 0.45758 Eigenvalues --- 0.49707 0.56839 0.60222 0.72415 0.75601 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R14 D23 D12 D27 D17 1 -0.76978 -0.21327 0.20905 0.19010 -0.17880 D24 D10 R18 D28 D20 1 -0.17531 0.16874 0.15321 0.15290 -0.14134 RFO step: Lambda0=2.913503086D-03 Lambda=-8.30205185D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04587501 RMS(Int)= 0.00122773 Iteration 2 RMS(Cart)= 0.00164244 RMS(Int)= 0.00052247 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00052247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53596 -0.00001 0.00000 -0.00126 -0.00126 2.53470 R2 2.03962 0.00000 0.00000 -0.00015 -0.00015 2.03947 R3 2.03983 0.00000 0.00000 -0.00038 -0.00038 2.03945 R4 2.81189 0.00044 0.00000 -0.00005 -0.00009 2.81180 R5 2.78986 0.00017 0.00000 0.00254 0.00263 2.79249 R6 2.53322 0.00000 0.00000 -0.00165 -0.00165 2.53157 R7 2.80868 0.00034 0.00000 0.00642 0.00630 2.81498 R8 2.04224 0.00000 0.00000 0.00024 0.00024 2.04247 R9 2.04246 0.00000 0.00000 0.00079 0.00079 2.04326 R10 2.06230 0.00000 0.00000 0.00039 0.00039 2.06268 R11 2.59656 0.00006 0.00000 0.02826 0.02834 2.62490 R12 2.59941 0.00042 0.00000 0.02805 0.02802 2.62743 R13 2.06250 0.00000 0.00000 0.00022 0.00022 2.06272 R14 3.77945 0.01119 0.00000 -0.16205 -0.16205 3.61740 R15 2.69554 0.00049 0.00000 -0.03119 -0.03114 2.66439 R16 2.05176 0.00000 0.00000 -0.00098 -0.00098 2.05078 R17 2.06326 0.00000 0.00000 0.00060 0.00060 2.06386 R18 2.74746 -0.00033 0.00000 0.03695 0.03695 2.78441 R19 2.69195 -0.00001 0.00000 0.01080 0.01080 2.70275 A1 2.15411 0.00000 0.00000 -0.00026 -0.00026 2.15384 A2 2.15820 0.00000 0.00000 0.00032 0.00032 2.15853 A3 1.97081 0.00000 0.00000 -0.00007 -0.00007 1.97074 A4 2.15081 -0.00007 0.00000 0.00215 0.00264 2.15345 A5 2.11528 -0.00010 0.00000 0.00606 0.00655 2.12183 A6 2.01704 0.00017 0.00000 -0.00815 -0.00915 2.00789 A7 2.15993 -0.00032 0.00000 0.00636 0.00694 2.16687 A8 2.01955 0.00057 0.00000 -0.00882 -0.00999 2.00956 A9 2.10350 -0.00026 0.00000 0.00253 0.00311 2.10662 A10 2.15350 0.00000 0.00000 0.00137 0.00137 2.15486 A11 2.15696 0.00000 0.00000 -0.00155 -0.00155 2.15541 A12 1.97273 0.00000 0.00000 0.00018 0.00018 1.97290 A13 2.03344 0.00021 0.00000 0.00075 -0.00078 2.03266 A14 2.11457 -0.00038 0.00000 -0.01721 -0.01977 2.09480 A15 2.10256 0.00025 0.00000 -0.00947 -0.01073 2.09183 A16 2.10202 -0.00111 0.00000 -0.01903 -0.02096 2.08106 A17 2.04031 0.00040 0.00000 0.00666 0.00629 2.04659 A18 1.56624 0.00181 0.00000 0.02747 0.02792 1.59416 A19 2.11867 0.00048 0.00000 -0.00268 -0.00304 2.11563 A20 1.67808 0.00197 0.00000 0.03280 0.03319 1.71127 A21 1.66187 -0.00284 0.00000 0.00618 0.00600 1.66787 A22 2.06797 0.00063 0.00000 -0.00968 -0.01089 2.05708 A23 2.12078 -0.00041 0.00000 -0.00750 -0.00693 2.11386 A24 2.08377 -0.00010 0.00000 0.01570 0.01626 2.10003 A25 2.09662 0.00020 0.00000 -0.00615 -0.00726 2.08936 A26 2.10929 -0.00004 0.00000 -0.00917 -0.00867 2.10062 A27 2.07043 -0.00009 0.00000 0.01355 0.01402 2.08446 A28 2.27771 -0.00002 0.00000 -0.03754 -0.03754 2.24017 A29 2.07780 0.00793 0.00000 0.01083 0.01083 2.08863 D1 -3.12835 0.00028 0.00000 -0.00025 -0.00021 -3.12856 D2 0.00217 -0.00027 0.00000 0.00582 0.00578 0.00795 D3 0.00018 0.00027 0.00000 -0.00101 -0.00097 -0.00080 D4 3.13069 -0.00027 0.00000 0.00506 0.00502 3.13571 D5 0.09540 0.00058 0.00000 -0.00495 -0.00506 0.09034 D6 -3.06798 0.00003 0.00000 -0.00088 -0.00114 -3.06912 D7 -3.03568 0.00111 0.00000 -0.01079 -0.01078 -3.04647 D8 0.08412 0.00055 0.00000 -0.00671 -0.00686 0.07726 D9 0.07199 0.00018 0.00000 -0.01284 -0.01298 0.05900 D10 -2.79915 -0.00014 0.00000 0.09363 0.09331 -2.70583 D11 -3.07988 -0.00033 0.00000 -0.00715 -0.00740 -3.08728 D12 0.33217 -0.00065 0.00000 0.09931 0.09890 0.43107 D13 -3.13420 -0.00029 0.00000 0.00113 0.00106 -3.13315 D14 0.01040 -0.00029 0.00000 0.00197 0.00189 0.01229 D15 0.03017 0.00028 0.00000 -0.00300 -0.00292 0.02725 D16 -3.10841 0.00028 0.00000 -0.00216 -0.00208 -3.11049 D17 -0.47393 -0.00011 0.00000 -0.08763 -0.08727 -0.56120 D18 2.88932 0.00092 0.00000 -0.01332 -0.01308 2.87624 D19 1.21869 0.00317 0.00000 -0.03456 -0.03464 1.18405 D20 2.64664 -0.00065 0.00000 -0.08364 -0.08344 2.56320 D21 -0.27330 0.00038 0.00000 -0.00933 -0.00924 -0.28254 D22 -1.94393 0.00263 0.00000 -0.03057 -0.03080 -1.97473 D23 -0.38718 0.00059 0.00000 -0.10228 -0.10198 -0.48916 D24 2.88149 -0.00003 0.00000 -0.08685 -0.08657 2.79492 D25 3.03549 0.00027 0.00000 0.00687 0.00646 3.04195 D26 0.02097 -0.00035 0.00000 0.02230 0.02187 0.04284 D27 0.44697 0.00006 0.00000 0.09189 0.09153 0.53849 D28 -2.85206 0.00086 0.00000 0.08238 0.08206 -2.77000 D29 -2.92637 -0.00104 0.00000 0.01526 0.01538 -2.91099 D30 0.05779 -0.00024 0.00000 0.00575 0.00591 0.06370 D31 -1.18182 -0.00307 0.00000 0.04299 0.04314 -1.13868 D32 1.80234 -0.00227 0.00000 0.03348 0.03367 1.83601 D33 -1.18475 0.00020 0.00000 -0.01961 -0.01946 -1.20422 D34 0.92011 -0.00058 0.00000 -0.03351 -0.03373 0.88638 D35 3.05647 -0.00027 0.00000 -0.02931 -0.02924 3.02723 D36 -0.01105 -0.00042 0.00000 0.00332 0.00335 -0.00770 D37 3.00627 0.00019 0.00000 -0.01337 -0.01354 2.99273 D38 -2.99862 -0.00117 0.00000 0.01470 0.01485 -2.98377 D39 0.01870 -0.00056 0.00000 -0.00199 -0.00203 0.01667 D40 -1.88642 0.00000 0.00000 0.03913 0.03913 -1.84729 Item Value Threshold Converged? Maximum Force 0.011190 0.000450 NO RMS Force 0.001679 0.000300 NO Maximum Displacement 0.149880 0.001800 NO RMS Displacement 0.046201 0.001200 NO Predicted change in Energy= 1.165732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660488 2.097262 0.196216 2 6 0 1.044782 0.916996 0.360452 3 6 0 1.553926 -0.358669 -0.211756 4 6 0 2.720304 -0.479829 -0.859473 5 1 0 -0.626379 1.727075 1.528198 6 1 0 1.297811 3.020812 0.620812 7 6 0 -0.203717 0.797786 1.141926 8 6 0 0.675951 -1.542970 0.001714 9 1 0 3.075988 -1.410935 -1.277476 10 6 0 -0.090935 -1.620002 1.158905 11 6 0 -0.540880 -0.413280 1.732744 12 1 0 0.873697 -2.427964 -0.605869 13 1 0 -0.464973 -2.572038 1.521456 14 1 0 -1.257601 -0.445085 2.556207 15 1 0 2.575283 2.222339 -0.362567 16 1 0 3.404656 0.342678 -1.015147 17 16 0 -1.419880 0.376197 -0.741253 18 8 0 -0.662008 -0.816475 -1.158635 19 8 0 -2.775730 0.454039 -0.292717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341304 0.000000 3 C 2.491866 1.487942 0.000000 4 C 2.979780 2.499342 1.339647 0.000000 5 H 2.672260 2.193773 3.483030 4.666014 0.000000 6 H 1.079240 2.134913 3.489936 4.058228 2.489903 7 C 2.461355 1.477723 2.501831 3.766670 1.091525 8 C 3.776035 2.513198 1.489624 2.459937 3.836588 9 H 4.059908 3.496836 2.135344 1.080830 5.605928 10 C 4.220462 2.892012 2.485003 3.643749 3.409692 11 C 3.675563 2.483373 2.858720 4.166454 2.151806 12 H 4.662623 3.485943 2.213598 2.696202 4.905998 13 H 5.298699 3.975003 3.461066 4.493568 4.302147 14 H 4.533026 3.460863 3.946362 5.243263 2.484657 15 H 1.079228 2.137548 2.779841 2.751301 3.751122 16 H 2.754649 2.791258 2.136007 1.081244 4.963306 17 S 3.650971 2.753322 3.108685 4.229407 2.757703 18 O 3.964779 2.868044 2.452861 3.412164 3.699998 19 O 4.755972 3.903495 4.406015 5.603544 3.091287 6 7 8 9 10 6 H 0.000000 7 C 2.732763 0.000000 8 C 4.647376 2.748280 0.000000 9 H 5.138656 4.635560 2.722854 0.000000 10 C 4.873942 2.420476 1.390373 4.001132 0.000000 11 C 4.050947 1.389038 2.398613 4.810246 1.409936 12 H 5.601230 3.823751 1.091547 2.517040 2.167428 13 H 5.932836 3.401178 2.161088 4.660534 1.085229 14 H 4.721052 2.157681 3.386652 5.866002 2.166562 15 H 1.799035 3.466366 4.232932 3.780005 4.918046 16 H 3.779889 4.228528 3.469223 1.803329 4.560457 17 S 4.029275 2.281043 2.937296 4.867669 3.059658 18 O 4.661769 2.847534 1.914246 3.786834 2.518485 19 O 4.900673 2.965065 3.998604 6.220167 3.690119 11 12 13 14 15 11 C 0.000000 12 H 3.395451 0.000000 13 H 2.170401 2.517599 0.000000 14 H 1.092150 4.298018 2.494574 0.000000 15 H 4.587732 4.957813 5.981534 5.506849 0.000000 16 H 4.867200 3.774880 5.468450 5.925519 2.155654 17 S 2.741639 3.625209 3.837159 3.402070 4.417350 18 O 2.921868 2.293650 3.209939 3.780570 4.510894 19 O 3.138358 4.660721 4.217578 3.351045 5.636054 16 17 18 19 16 H 0.000000 17 S 4.832421 0.000000 18 O 4.231073 1.473447 0.000000 19 O 6.223461 1.430235 2.613779 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.683755 2.084727 0.168055 2 6 0 1.052111 0.915624 0.350599 3 6 0 1.558846 -0.379917 -0.177381 4 6 0 2.736674 -0.530187 -0.797700 5 1 0 -0.633396 1.773500 1.462242 6 1 0 1.322613 3.022879 0.560746 7 6 0 -0.213119 0.830008 1.109233 8 6 0 0.663964 -1.549048 0.049110 9 1 0 3.090611 -1.475645 -1.183746 10 6 0 -0.126902 -1.587516 1.191997 11 6 0 -0.575234 -0.361457 1.724628 12 1 0 0.864329 -2.451805 -0.530852 13 1 0 -0.518471 -2.525718 1.571695 14 1 0 -1.308726 -0.364068 2.533809 15 1 0 2.610940 2.185539 -0.374991 16 1 0 3.432898 0.280820 -0.960888 17 16 0 -1.395536 0.371258 -0.786709 18 8 0 -0.642362 -0.839786 -1.157039 19 8 0 -2.759236 0.474906 -0.368199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5706337 0.9450369 0.8595014 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 348.1478828530 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da endo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.012101 0.005919 0.003642 Ang= 1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.634036446957E-02 A.U. after 16 cycles NFock= 15 Conv=0.70D-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 -0.000051428 -0.000172851 0.000004337 2 6 0.000848744 0.000228559 0.000003319 3 6 0.000830759 0.000161192 -0.000106449 4 6 -0.000084601 0.000076355 0.000082383 5 1 0.000196597 0.000292059 0.000535009 6 1 -0.000004731 0.000008671 0.000011790 7 6 -0.000907442 0.002708506 -0.002638832 8 6 -0.000339015 0.001218331 -0.004064901 9 1 0.000001616 0.000000057 0.000015656 10 6 -0.002740719 0.001210385 0.003001833 11 6 -0.000443763 -0.004516365 0.000996842 12 1 0.000184152 -0.000232289 0.000001811 13 1 0.000201891 -0.000031316 0.000243028 14 1 0.000240306 -0.000018249 0.000168556 15 1 -0.000012249 0.000005899 -0.000053252 16 1 -0.000020009 0.000005586 -0.000038562 17 16 -0.000609254 0.002998085 0.001274903 18 8 0.003215469 -0.003989061 0.000190648 19 8 -0.000506326 0.000046447 0.000371881 ------------------------------------------------------------------- Cartesian Forces: Max 0.004516365 RMS 0.001406343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003525940 RMS 0.000840033 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 --- -0.04878 0.00195 0.00850 0.01074 0.01268 Eigenvalues --- 0.01712 0.01833 0.01939 0.01977 0.02071 Eigenvalues --- 0.02385 0.02865 0.04130 0.04413 0.04547 Eigenvalues --- 0.04783 0.06852 0.07798 0.08526 0.08545 Eigenvalues --- 0.08654 0.10160 0.10477 0.10684 0.10798 Eigenvalues --- 0.10928 0.13825 0.14149 0.14838 0.15603 Eigenvalues --- 0.17891 0.19270 0.25989 0.26299 0.26849 Eigenvalues --- 0.26934 0.27224 0.27905 0.27943 0.28095 Eigenvalues --- 0.29214 0.36905 0.37818 0.39025 0.45755 Eigenvalues --- 0.49705 0.56801 0.60184 0.72330 0.75600 Eigenvalues --- 0.77066 Eigenvectors required to have negative eigenvalues: R14 D23 D12 R18 D24 1 -0.76749 -0.20626 0.19993 0.18114 -0.17496 D27 D17 D10 D28 R15 1 0.17199 -0.16258 0.16135 0.14667 -0.13910 RFO step: Lambda0=4.320412709D-04 Lambda=-1.80890590D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01393125 RMS(Int)= 0.00009962 Iteration 2 RMS(Cart)= 0.00014209 RMS(Int)= 0.00003969 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53470 -0.00017 0.00000 0.00023 0.00023 2.53493 R2 2.03947 0.00001 0.00000 0.00010 0.00010 2.03957 R3 2.03945 0.00002 0.00000 0.00016 0.00016 2.03960 R4 2.81180 0.00020 0.00000 0.00011 0.00011 2.81191 R5 2.79249 0.00094 0.00000 0.00012 0.00013 2.79262 R6 2.53157 -0.00013 0.00000 0.00045 0.00045 2.53201 R7 2.81498 0.00052 0.00000 -0.00224 -0.00225 2.81273 R8 2.04247 -0.00001 0.00000 -0.00001 -0.00001 2.04247 R9 2.04326 0.00000 0.00000 -0.00017 -0.00017 2.04308 R10 2.06268 0.00036 0.00000 0.00032 0.00032 2.06300 R11 2.62490 0.00353 0.00000 -0.00319 -0.00318 2.62173 R12 2.62743 0.00328 0.00000 -0.00448 -0.00448 2.62294 R13 2.06272 0.00022 0.00000 0.00003 0.00003 2.06275 R14 3.61740 -0.00294 0.00000 0.06627 0.06627 3.68367 R15 2.66439 -0.00180 0.00000 0.00521 0.00521 2.66960 R16 2.05078 0.00004 0.00000 0.00044 0.00044 2.05123 R17 2.06386 -0.00003 0.00000 -0.00040 -0.00040 2.06346 R18 2.78441 0.00350 0.00000 -0.00516 -0.00516 2.77925 R19 2.70275 0.00060 0.00000 -0.00153 -0.00153 2.70122 A1 2.15384 0.00000 0.00000 0.00007 0.00007 2.15391 A2 2.15853 0.00000 0.00000 -0.00001 -0.00001 2.15852 A3 1.97074 0.00001 0.00000 -0.00006 -0.00006 1.97069 A4 2.15345 -0.00017 0.00000 -0.00123 -0.00118 2.15227 A5 2.12183 -0.00006 0.00000 -0.00239 -0.00234 2.11949 A6 2.00789 0.00024 0.00000 0.00362 0.00352 2.01142 A7 2.16687 0.00002 0.00000 -0.00236 -0.00230 2.16457 A8 2.00956 -0.00020 0.00000 0.00335 0.00323 2.01279 A9 2.10662 0.00018 0.00000 -0.00100 -0.00094 2.10567 A10 2.15486 -0.00001 0.00000 -0.00042 -0.00042 2.15445 A11 2.15541 0.00001 0.00000 0.00046 0.00046 2.15587 A12 1.97290 0.00000 0.00000 -0.00004 -0.00004 1.97287 A13 2.03266 0.00002 0.00000 0.00049 0.00047 2.03313 A14 2.09480 -0.00017 0.00000 0.00443 0.00429 2.09909 A15 2.09183 -0.00002 0.00000 0.00138 0.00137 2.09320 A16 2.08106 0.00026 0.00000 0.00738 0.00720 2.08826 A17 2.04659 -0.00002 0.00000 -0.00107 -0.00111 2.04549 A18 1.59416 -0.00038 0.00000 -0.00744 -0.00739 1.58677 A19 2.11563 -0.00022 0.00000 0.00009 0.00004 2.11567 A20 1.71127 -0.00043 0.00000 -0.01261 -0.01257 1.69870 A21 1.66787 0.00074 0.00000 -0.00105 -0.00107 1.66680 A22 2.05708 -0.00005 0.00000 0.00431 0.00418 2.06125 A23 2.11386 0.00016 0.00000 0.00085 0.00088 2.11474 A24 2.10003 -0.00009 0.00000 -0.00349 -0.00346 2.09657 A25 2.08936 -0.00020 0.00000 0.00226 0.00216 2.09152 A26 2.10062 0.00011 0.00000 0.00097 0.00101 2.10163 A27 2.08446 0.00008 0.00000 -0.00221 -0.00218 2.08228 A28 2.24017 0.00011 0.00000 0.00605 0.00605 2.24622 A29 2.08863 -0.00289 0.00000 -0.00958 -0.00958 2.07905 D1 -3.12856 -0.00007 0.00000 -0.00006 -0.00006 -3.12862 D2 0.00795 0.00008 0.00000 -0.00106 -0.00107 0.00688 D3 -0.00080 -0.00003 0.00000 0.00061 0.00062 -0.00018 D4 3.13571 0.00012 0.00000 -0.00039 -0.00039 3.13532 D5 0.09034 -0.00015 0.00000 -0.00240 -0.00240 0.08794 D6 -3.06912 -0.00002 0.00000 -0.00332 -0.00333 -3.07245 D7 -3.04647 -0.00028 0.00000 -0.00144 -0.00144 -3.04790 D8 0.07726 -0.00016 0.00000 -0.00237 -0.00237 0.07490 D9 0.05900 -0.00032 0.00000 -0.00485 -0.00485 0.05415 D10 -2.70583 0.00017 0.00000 -0.02289 -0.02291 -2.72874 D11 -3.08728 -0.00019 0.00000 -0.00578 -0.00579 -3.09307 D12 0.43107 0.00030 0.00000 -0.02383 -0.02385 0.40722 D13 -3.13315 0.00005 0.00000 -0.00053 -0.00054 -3.13368 D14 0.01229 0.00003 0.00000 -0.00135 -0.00136 0.01094 D15 0.02725 -0.00008 0.00000 0.00040 0.00040 0.02765 D16 -3.11049 -0.00010 0.00000 -0.00042 -0.00042 -3.11091 D17 -0.56120 -0.00005 0.00000 0.02945 0.02949 -0.53171 D18 2.87624 -0.00010 0.00000 0.00640 0.00641 2.88265 D19 1.18405 -0.00074 0.00000 0.01156 0.01155 1.19560 D20 2.56320 0.00007 0.00000 0.02855 0.02858 2.59177 D21 -0.28254 0.00002 0.00000 0.00549 0.00549 -0.27705 D22 -1.97473 -0.00062 0.00000 0.01066 0.01064 -1.96410 D23 -0.48916 -0.00028 0.00000 0.02453 0.02455 -0.46461 D24 2.79492 -0.00028 0.00000 0.01640 0.01641 2.81132 D25 3.04195 0.00023 0.00000 0.00604 0.00604 3.04799 D26 0.04284 0.00023 0.00000 -0.00209 -0.00210 0.04074 D27 0.53849 0.00003 0.00000 -0.03072 -0.03077 0.50773 D28 -2.77000 0.00007 0.00000 -0.01983 -0.01987 -2.78987 D29 -2.91099 0.00011 0.00000 -0.00686 -0.00686 -2.91785 D30 0.06370 0.00015 0.00000 0.00403 0.00404 0.06774 D31 -1.13868 0.00067 0.00000 -0.01626 -0.01625 -1.15493 D32 1.83601 0.00071 0.00000 -0.00538 -0.00535 1.83066 D33 -1.20422 0.00028 0.00000 0.01051 0.01051 -1.19370 D34 0.88638 0.00042 0.00000 0.01533 0.01532 0.90169 D35 3.02723 0.00028 0.00000 0.01258 0.01259 3.03982 D36 -0.00770 0.00025 0.00000 0.00403 0.00402 -0.00368 D37 2.99273 0.00026 0.00000 0.01234 0.01233 3.00506 D38 -2.98377 0.00019 0.00000 -0.00719 -0.00718 -2.99095 D39 0.01667 0.00020 0.00000 0.00112 0.00112 0.01779 D40 -1.84729 0.00040 0.00000 -0.00919 -0.00919 -1.85648 Item Value Threshold Converged? Maximum Force 0.003526 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.042146 0.001800 NO RMS Displacement 0.013951 0.001200 NO Predicted change in Energy= 1.272151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.657537 2.095915 0.194382 2 6 0 1.046124 0.914408 0.366548 3 6 0 1.555636 -0.360704 -0.206715 4 6 0 2.717129 -0.475556 -0.864765 5 1 0 -0.613046 1.727161 1.550379 6 1 0 1.295681 3.019789 0.619104 7 6 0 -0.195418 0.797332 1.159479 8 6 0 0.689521 -1.550336 0.017016 9 1 0 3.074957 -1.405443 -1.283641 10 6 0 -0.094700 -1.623510 1.159902 11 6 0 -0.545019 -0.414976 1.736409 12 1 0 0.893046 -2.436366 -0.587167 13 1 0 -0.476090 -2.573991 1.519562 14 1 0 -1.265683 -0.449726 2.556022 15 1 0 2.567524 2.221899 -0.372159 16 1 0 3.394373 0.350963 -1.029384 17 16 0 -1.417497 0.376464 -0.758283 18 8 0 -0.672035 -0.821728 -1.172570 19 8 0 -2.771256 0.476342 -0.310383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341427 0.000000 3 C 2.491233 1.488000 0.000000 4 C 2.976070 2.498077 1.339883 0.000000 5 H 2.670254 2.194281 3.485648 4.666364 0.000000 6 H 1.079292 2.135109 3.489597 4.054605 2.486242 7 C 2.459913 1.477793 2.504741 3.768387 1.091695 8 C 3.776726 2.514816 1.488433 2.458431 3.845760 9 H 4.056247 3.495854 2.135318 1.080827 5.607695 10 C 4.223351 2.893427 2.487153 3.650131 3.412939 11 C 3.678815 2.485059 2.862068 4.172696 2.151275 12 H 4.662278 3.487218 2.211818 2.692418 4.916541 13 H 5.302498 3.976871 3.465052 4.503897 4.303442 14 H 4.539036 3.463973 3.949745 5.250262 2.485174 15 H 1.079312 2.137727 2.778691 2.746144 3.749259 16 H 2.749374 2.789331 2.136400 1.081153 4.960696 17 S 3.649647 2.761170 3.112421 4.222844 2.793107 18 O 3.975941 2.887061 2.471424 3.420674 3.730250 19 O 4.742575 3.901606 4.408332 5.597841 3.112050 6 7 8 9 10 6 H 0.000000 7 C 2.730329 0.000000 8 C 4.649299 2.756789 0.000000 9 H 5.135070 4.638578 2.720847 0.000000 10 C 4.877074 2.422937 1.388001 4.008139 0.000000 11 C 4.053907 1.387357 2.401967 4.817256 1.412694 12 H 5.602395 3.833058 1.091563 2.511695 2.165324 13 H 5.936360 3.402096 2.159668 4.672621 1.085462 14 H 4.727554 2.156607 3.388321 5.873463 2.167516 15 H 1.799115 3.465422 4.231797 3.774374 4.921566 16 H 3.774209 4.228116 3.467868 1.803229 4.567838 17 S 4.030595 2.312665 2.958576 4.861413 3.070688 18 O 4.673249 2.878710 1.949313 3.793812 2.533100 19 O 4.886005 2.983031 4.023878 6.218244 3.706086 11 12 13 14 15 11 C 0.000000 12 H 3.398979 0.000000 13 H 2.170972 2.516303 0.000000 14 H 1.091938 4.299592 2.492029 0.000000 15 H 4.592068 4.954749 5.986881 5.514100 0.000000 16 H 4.873919 3.771126 5.480234 5.934000 2.148494 17 S 2.758819 3.644160 3.844477 3.419102 4.408528 18 O 2.940024 2.323625 3.218135 3.793838 4.516532 19 O 3.152767 4.689093 4.233322 3.367586 5.617237 16 17 18 19 16 H 0.000000 17 S 4.819568 0.000000 18 O 4.234546 1.470718 0.000000 19 O 6.208676 1.429424 2.614399 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.673565 2.087659 0.175798 2 6 0 1.051351 0.913776 0.360930 3 6 0 1.560177 -0.375306 -0.180836 4 6 0 2.730348 -0.510382 -0.819382 5 1 0 -0.619200 1.759865 1.504723 6 1 0 1.312067 3.021781 0.577804 7 6 0 -0.202475 0.820046 1.137465 8 6 0 0.682482 -1.554613 0.052232 9 1 0 3.087689 -1.450378 -1.215490 10 6 0 -0.118902 -1.600991 1.184565 11 6 0 -0.569062 -0.378816 1.731692 12 1 0 0.888567 -2.453190 -0.532231 13 1 0 -0.512237 -2.541939 1.556226 14 1 0 -1.301888 -0.393276 2.541066 15 1 0 2.592625 2.196798 -0.379479 16 1 0 3.415761 0.308279 -0.989369 17 16 0 -1.399264 0.371576 -0.789966 18 8 0 -0.656305 -0.839220 -1.170748 19 8 0 -2.758702 0.489045 -0.364074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5559829 0.9415777 0.8588657 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 347.6737820303 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da endo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003670 -0.001534 -0.001156 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.643609336390E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-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 0.000010617 0.000031228 -0.000016511 2 6 -0.000130397 -0.000032918 -0.000021091 3 6 -0.000271411 -0.000026401 -0.000016304 4 6 0.000009050 -0.000020997 -0.000034698 5 1 -0.000071806 -0.000046373 -0.000123899 6 1 0.000000926 -0.000001927 -0.000003199 7 6 0.000317863 -0.000356298 0.000405008 8 6 0.000333990 -0.000301515 0.000922283 9 1 0.000000510 -0.000001734 -0.000007254 10 6 0.000473496 -0.000265577 -0.000568371 11 6 -0.000009246 0.000707682 -0.000106319 12 1 -0.000074759 0.000074264 -0.000027494 13 1 -0.000062927 0.000003637 -0.000060695 14 1 -0.000064659 -0.000009542 -0.000038210 15 1 -0.000001180 0.000001366 0.000007707 16 1 0.000006747 0.000001649 0.000010451 17 16 0.000078555 -0.000500876 -0.000078210 18 8 -0.000563799 0.000736470 -0.000129061 19 8 0.000018432 0.000007861 -0.000114133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922283 RMS 0.000260667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613196 RMS 0.000147476 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 --- -0.06049 0.00199 0.00863 0.01076 0.01319 Eigenvalues --- 0.01709 0.01839 0.01939 0.01976 0.02088 Eigenvalues --- 0.02425 0.02867 0.04176 0.04414 0.04568 Eigenvalues --- 0.04789 0.06855 0.07824 0.08526 0.08550 Eigenvalues --- 0.08658 0.10170 0.10484 0.10685 0.10799 Eigenvalues --- 0.10936 0.13837 0.14151 0.14839 0.15611 Eigenvalues --- 0.17893 0.19274 0.25989 0.26306 0.26849 Eigenvalues --- 0.26934 0.27228 0.27915 0.27944 0.28096 Eigenvalues --- 0.29391 0.36915 0.37829 0.39026 0.45756 Eigenvalues --- 0.49706 0.56819 0.60182 0.72342 0.75600 Eigenvalues --- 0.77067 Eigenvectors required to have negative eigenvalues: R14 D23 D12 R18 D27 1 -0.76909 -0.20057 0.19296 0.18905 0.17215 D24 D17 D10 D28 R15 1 -0.17091 -0.16383 0.15841 0.14706 -0.14556 RFO step: Lambda0=1.407652081D-05 Lambda=-5.47128875D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00279546 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53493 0.00003 0.00000 -0.00006 -0.00006 2.53487 R2 2.03957 0.00000 0.00000 -0.00001 -0.00001 2.03955 R3 2.03960 0.00000 0.00000 -0.00002 -0.00002 2.03958 R4 2.81191 -0.00009 0.00000 -0.00006 -0.00006 2.81185 R5 2.79262 -0.00020 0.00000 0.00006 0.00006 2.79268 R6 2.53201 0.00003 0.00000 -0.00003 -0.00003 2.53198 R7 2.81273 -0.00014 0.00000 0.00020 0.00020 2.81293 R8 2.04247 0.00000 0.00000 0.00001 0.00001 2.04247 R9 2.04308 0.00000 0.00000 0.00004 0.00004 2.04312 R10 2.06300 -0.00006 0.00000 0.00003 0.00003 2.06303 R11 2.62173 -0.00044 0.00000 0.00119 0.00119 2.62292 R12 2.62294 -0.00060 0.00000 0.00098 0.00098 2.62392 R13 2.06275 -0.00006 0.00000 -0.00003 -0.00003 2.06273 R14 3.68367 0.00061 0.00000 -0.01041 -0.01041 3.67326 R15 2.66960 0.00036 0.00000 -0.00114 -0.00114 2.66846 R16 2.05123 0.00000 0.00000 -0.00005 -0.00005 2.05118 R17 2.06346 0.00001 0.00000 0.00005 0.00005 2.06352 R18 2.77925 -0.00050 0.00000 0.00142 0.00142 2.78067 R19 2.70122 -0.00005 0.00000 0.00047 0.00047 2.70169 A1 2.15391 0.00000 0.00000 0.00000 0.00000 2.15392 A2 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A3 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 A4 2.15227 0.00005 0.00000 0.00027 0.00028 2.15254 A5 2.11949 0.00004 0.00000 0.00040 0.00041 2.11989 A6 2.01142 -0.00009 0.00000 -0.00067 -0.00068 2.01074 A7 2.16457 -0.00002 0.00000 0.00036 0.00036 2.16493 A8 2.01279 0.00008 0.00000 -0.00045 -0.00046 2.01233 A9 2.10567 -0.00007 0.00000 0.00011 0.00011 2.10578 A10 2.15445 0.00000 0.00000 0.00008 0.00008 2.15453 A11 2.15587 0.00000 0.00000 -0.00009 -0.00009 2.15578 A12 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 A13 2.03313 -0.00001 0.00000 -0.00004 -0.00004 2.03309 A14 2.09909 0.00007 0.00000 -0.00070 -0.00071 2.09839 A15 2.09320 -0.00001 0.00000 -0.00049 -0.00049 2.09271 A16 2.08826 0.00004 0.00000 -0.00053 -0.00054 2.08772 A17 2.04549 -0.00006 0.00000 0.00019 0.00019 2.04568 A18 1.58677 0.00002 0.00000 -0.00017 -0.00017 1.58660 A19 2.11567 0.00004 0.00000 -0.00013 -0.00013 2.11554 A20 1.69870 -0.00001 0.00000 0.00153 0.00153 1.70023 A21 1.66680 -0.00009 0.00000 0.00030 0.00030 1.66710 A22 2.06125 -0.00005 0.00000 -0.00074 -0.00074 2.06051 A23 2.11474 0.00000 0.00000 -0.00023 -0.00023 2.11451 A24 2.09657 0.00005 0.00000 0.00069 0.00069 2.09726 A25 2.09152 0.00001 0.00000 -0.00052 -0.00052 2.09100 A26 2.10163 0.00000 0.00000 -0.00020 -0.00020 2.10144 A27 2.08228 -0.00001 0.00000 0.00052 0.00052 2.08280 A28 2.24622 -0.00001 0.00000 -0.00132 -0.00132 2.24490 A29 2.07905 0.00052 0.00000 0.00172 0.00172 2.08077 D1 -3.12862 0.00000 0.00000 -0.00019 -0.00019 -3.12881 D2 0.00688 0.00000 0.00000 0.00048 0.00048 0.00736 D3 -0.00018 -0.00001 0.00000 -0.00032 -0.00032 -0.00050 D4 3.13532 0.00000 0.00000 0.00035 0.00035 3.13567 D5 0.08794 0.00000 0.00000 -0.00207 -0.00207 0.08587 D6 -3.07245 0.00000 0.00000 -0.00126 -0.00126 -3.07371 D7 -3.04790 0.00000 0.00000 -0.00270 -0.00270 -3.05060 D8 0.07490 -0.00001 0.00000 -0.00189 -0.00190 0.07300 D9 0.05415 0.00007 0.00000 0.00125 0.00125 0.05540 D10 -2.72874 -0.00008 0.00000 0.00501 0.00501 -2.72373 D11 -3.09307 0.00007 0.00000 0.00187 0.00187 -3.09120 D12 0.40722 -0.00007 0.00000 0.00563 0.00563 0.41285 D13 -3.13368 0.00000 0.00000 0.00034 0.00034 -3.13335 D14 0.01094 0.00001 0.00000 0.00040 0.00040 0.01134 D15 0.02765 0.00001 0.00000 -0.00050 -0.00050 0.02715 D16 -3.11091 0.00001 0.00000 -0.00044 -0.00044 -3.11135 D17 -0.53171 0.00005 0.00000 -0.00294 -0.00294 -0.53466 D18 2.88265 -0.00004 0.00000 -0.00105 -0.00105 2.88160 D19 1.19560 0.00005 0.00000 -0.00132 -0.00132 1.19428 D20 2.59177 0.00004 0.00000 -0.00217 -0.00217 2.58961 D21 -0.27705 -0.00005 0.00000 -0.00028 -0.00028 -0.27732 D22 -1.96410 0.00005 0.00000 -0.00055 -0.00055 -1.96464 D23 -0.46461 0.00009 0.00000 -0.00467 -0.00466 -0.46928 D24 2.81132 0.00010 0.00000 -0.00301 -0.00301 2.80831 D25 3.04799 -0.00007 0.00000 -0.00087 -0.00087 3.04712 D26 0.04074 -0.00005 0.00000 0.00078 0.00078 0.04152 D27 0.50773 -0.00006 0.00000 0.00419 0.00419 0.51192 D28 -2.78987 -0.00008 0.00000 0.00223 0.00223 -2.78763 D29 -2.91785 0.00002 0.00000 0.00227 0.00227 -2.91558 D30 0.06774 -0.00001 0.00000 0.00031 0.00031 0.06805 D31 -1.15493 -0.00009 0.00000 0.00359 0.00359 -1.15134 D32 1.83066 -0.00011 0.00000 0.00163 0.00163 1.83229 D33 -1.19370 -0.00017 0.00000 -0.00374 -0.00374 -1.19744 D34 0.90169 -0.00012 0.00000 -0.00416 -0.00417 0.89753 D35 3.03982 -0.00011 0.00000 -0.00393 -0.00393 3.03588 D36 -0.00368 -0.00005 0.00000 -0.00040 -0.00040 -0.00408 D37 3.00506 -0.00006 0.00000 -0.00208 -0.00208 3.00298 D38 -2.99095 -0.00002 0.00000 0.00163 0.00163 -2.98933 D39 0.01779 -0.00003 0.00000 -0.00006 -0.00006 0.01773 D40 -1.85648 -0.00022 0.00000 0.00039 0.00039 -1.85608 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.010234 0.001800 NO RMS Displacement 0.002794 0.001200 NO Predicted change in Energy= 4.304268D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659017 2.095922 0.195809 2 6 0 1.046378 0.914772 0.365811 3 6 0 1.555665 -0.360424 -0.207385 4 6 0 2.717092 -0.475993 -0.865393 5 1 0 -0.616178 1.727377 1.545007 6 1 0 1.296980 3.019739 0.620481 7 6 0 -0.197250 0.797532 1.155500 8 6 0 0.688256 -1.549364 0.015715 9 1 0 3.074380 -1.406037 -1.284391 10 6 0 -0.094191 -1.622859 1.160424 11 6 0 -0.545086 -0.414552 1.735477 12 1 0 0.890583 -2.435301 -0.588979 13 1 0 -0.474596 -2.573557 1.520474 14 1 0 -1.265845 -0.448366 2.555082 15 1 0 2.570318 2.221640 -0.368651 16 1 0 3.394885 0.350146 -1.029795 17 16 0 -1.417768 0.376421 -0.753771 18 8 0 -0.668904 -0.820084 -1.169464 19 8 0 -2.772950 0.470926 -0.308217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341395 0.000000 3 C 2.491362 1.487969 0.000000 4 C 2.976646 2.498275 1.339867 0.000000 5 H 2.670706 2.194293 3.485210 4.666428 0.000000 6 H 1.079285 2.135075 3.489668 4.055205 2.486990 7 C 2.460193 1.477824 2.504202 3.768191 1.091708 8 C 3.776628 2.514515 1.488539 2.458588 3.844127 9 H 4.056841 3.496014 2.135356 1.080831 5.607494 10 C 4.222979 2.893420 2.487301 3.650007 3.412398 11 C 3.678468 2.485125 2.861956 4.172542 2.151556 12 H 4.662442 3.486960 2.212027 2.692848 4.914480 13 H 5.301987 3.976814 3.464883 4.503222 4.303333 14 H 4.538104 3.463731 3.949667 5.250162 2.485192 15 H 1.079301 2.137693 2.778953 2.746910 3.749685 16 H 2.750105 2.789624 2.136352 1.081174 4.961350 17 S 3.650341 2.759584 3.111717 4.223285 2.784243 18 O 3.973195 2.882532 2.466899 3.416991 3.722995 19 O 4.747313 3.903663 4.408879 5.598899 3.108822 6 7 8 9 10 6 H 0.000000 7 C 2.730782 0.000000 8 C 4.648977 2.755204 0.000000 9 H 5.135678 4.638140 2.721104 0.000000 10 C 4.876538 2.422590 1.388518 4.007989 0.000000 11 C 4.053490 1.387989 2.401356 4.816967 1.412090 12 H 5.602269 3.831162 1.091548 2.512360 2.165699 13 H 5.935775 3.402112 2.159976 4.671788 1.085435 14 H 4.726363 2.157079 3.388081 5.873350 2.167320 15 H 1.799093 3.465624 4.232064 3.775274 4.921164 16 H 3.775095 4.228369 3.468007 1.803253 4.567654 17 S 4.030578 2.304845 2.955688 4.861903 3.068081 18 O 4.670423 2.871340 1.943806 3.790610 2.530439 19 O 4.891141 2.980498 4.020752 6.218293 3.703592 11 12 13 14 15 11 C 0.000000 12 H 3.398186 0.000000 13 H 2.170828 2.516470 0.000000 14 H 1.091966 4.299210 2.492573 0.000000 15 H 4.591580 4.955517 5.986168 5.513012 0.000000 16 H 4.873896 3.771547 5.479489 5.933917 2.149305 17 S 2.753829 3.641624 3.842413 3.413483 4.411120 18 O 2.935723 2.319027 3.216860 3.790350 4.515080 19 O 3.150260 4.684705 4.230298 3.363770 5.623092 16 17 18 19 16 H 0.000000 17 S 4.820634 0.000000 18 O 4.231233 1.471469 0.000000 19 O 6.211075 1.429674 2.614472 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676694 2.086535 0.175893 2 6 0 1.051970 0.913791 0.359556 3 6 0 1.560115 -0.376555 -0.179747 4 6 0 2.730946 -0.514265 -0.816484 5 1 0 -0.622653 1.762712 1.495290 6 1 0 1.315333 3.021464 0.576119 7 6 0 -0.205020 0.822027 1.131256 8 6 0 0.679750 -1.554059 0.053041 9 1 0 3.087419 -1.455268 -1.210991 10 6 0 -0.121455 -1.598497 1.186213 11 6 0 -0.571784 -0.375437 1.729651 12 1 0 0.884608 -2.453508 -0.530483 13 1 0 -0.515174 -2.538807 1.559004 14 1 0 -1.305798 -0.387215 2.538029 15 1 0 2.597879 2.193862 -0.376187 16 1 0 3.417880 0.303162 -0.986403 17 16 0 -1.398204 0.372006 -0.788668 18 8 0 -0.652407 -0.838343 -1.168225 19 8 0 -2.759533 0.485875 -0.367021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590517 0.9421333 0.8589182 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 347.7618451675 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da endo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000636 0.000444 0.000296 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644065624789E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 -0.000001508 -0.000001941 -0.000000735 2 6 0.000013064 0.000002391 -0.000012229 3 6 -0.000013369 -0.000005568 0.000012284 4 6 -0.000000515 0.000000835 -0.000002785 5 1 0.000005396 0.000007576 0.000011091 6 1 -0.000000134 0.000000456 0.000000004 7 6 -0.000017981 0.000035573 -0.000004113 8 6 0.000015630 -0.000002020 -0.000001191 9 1 0.000000054 -0.000000040 -0.000000179 10 6 0.000005218 0.000009367 0.000003537 11 6 -0.000003469 -0.000048570 0.000025299 12 1 -0.000005266 0.000007903 -0.000002247 13 1 -0.000004156 -0.000000639 -0.000002333 14 1 -0.000001221 -0.000001557 0.000000295 15 1 0.000000250 0.000000112 -0.000000369 16 1 0.000000024 -0.000000062 -0.000000255 17 16 0.000001541 0.000016478 -0.000051777 18 8 0.000000620 -0.000020743 0.000004841 19 8 0.000005821 0.000000449 0.000020861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051777 RMS 0.000013183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045104 RMS 0.000012534 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 --- -0.06030 0.00194 0.00872 0.01076 0.01312 Eigenvalues --- 0.01700 0.01840 0.01937 0.01967 0.02092 Eigenvalues --- 0.02435 0.02866 0.04164 0.04415 0.04578 Eigenvalues --- 0.04910 0.06893 0.07845 0.08526 0.08554 Eigenvalues --- 0.08667 0.10174 0.10484 0.10685 0.10800 Eigenvalues --- 0.10935 0.13855 0.14174 0.14839 0.15626 Eigenvalues --- 0.17911 0.19336 0.25989 0.26314 0.26849 Eigenvalues --- 0.26935 0.27230 0.27922 0.27944 0.28097 Eigenvalues --- 0.29641 0.36919 0.37843 0.39029 0.45760 Eigenvalues --- 0.49710 0.56818 0.60189 0.72421 0.75601 Eigenvalues --- 0.77075 Eigenvectors required to have negative eigenvalues: R14 D23 D12 R18 D27 1 0.77539 0.19684 -0.18881 -0.18672 -0.17466 D17 D24 D10 R15 D28 1 0.16680 0.16487 -0.15565 0.14434 -0.14416 RFO step: Lambda0=6.389362060D-10 Lambda=-1.08182828D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028759 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R2 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R3 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R4 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R5 2.79268 0.00002 0.00000 0.00001 0.00001 2.79270 R6 2.53198 0.00000 0.00000 0.00000 0.00000 2.53199 R7 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R8 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R9 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R10 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R11 2.62292 0.00004 0.00000 0.00004 0.00004 2.62296 R12 2.62392 0.00001 0.00000 0.00000 0.00000 2.62391 R13 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R14 3.67326 0.00001 0.00000 -0.00021 -0.00021 3.67305 R15 2.66846 -0.00001 0.00000 -0.00001 -0.00001 2.66846 R16 2.05118 0.00000 0.00000 0.00001 0.00001 2.05118 R17 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R18 2.78067 0.00000 0.00000 0.00001 0.00001 2.78068 R19 2.70169 0.00000 0.00000 0.00000 0.00000 2.70170 A1 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A2 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A3 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A4 2.15254 0.00000 0.00000 -0.00001 -0.00001 2.15254 A5 2.11989 0.00000 0.00000 0.00001 0.00001 2.11991 A6 2.01074 0.00001 0.00000 -0.00001 -0.00001 2.01073 A7 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16491 A8 2.01233 0.00000 0.00000 0.00004 0.00004 2.01237 A9 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10577 A10 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A11 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A12 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A13 2.03309 0.00001 0.00000 0.00001 0.00001 2.03310 A14 2.09839 -0.00002 0.00000 -0.00002 -0.00002 2.09837 A15 2.09271 0.00001 0.00000 0.00000 0.00000 2.09271 A16 2.08772 -0.00001 0.00000 -0.00006 -0.00006 2.08766 A17 2.04568 0.00001 0.00000 0.00003 0.00003 2.04571 A18 1.58660 -0.00001 0.00000 0.00016 0.00016 1.58676 A19 2.11554 -0.00001 0.00000 0.00004 0.00004 2.11558 A20 1.70023 0.00004 0.00000 0.00008 0.00008 1.70031 A21 1.66710 -0.00002 0.00000 -0.00029 -0.00029 1.66681 A22 2.06051 0.00002 0.00000 0.00002 0.00002 2.06053 A23 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A24 2.09726 -0.00001 0.00000 -0.00002 -0.00002 2.09724 A25 2.09100 -0.00001 0.00000 0.00001 0.00001 2.09101 A26 2.10144 0.00000 0.00000 -0.00001 -0.00001 2.10142 A27 2.08280 0.00000 0.00000 -0.00001 -0.00001 2.08280 A28 2.24490 0.00001 0.00000 0.00001 0.00001 2.24491 A29 2.08077 0.00002 0.00000 0.00004 0.00004 2.08081 D1 -3.12881 0.00000 0.00000 0.00002 0.00002 -3.12879 D2 0.00736 0.00000 0.00000 0.00001 0.00001 0.00736 D3 -0.00050 0.00000 0.00000 0.00002 0.00002 -0.00048 D4 3.13567 0.00000 0.00000 0.00001 0.00001 3.13567 D5 0.08587 0.00000 0.00000 0.00012 0.00012 0.08600 D6 -3.07371 0.00000 0.00000 0.00016 0.00016 -3.07355 D7 -3.05060 0.00001 0.00000 0.00013 0.00013 -3.05047 D8 0.07300 0.00001 0.00000 0.00017 0.00017 0.07317 D9 0.05540 0.00000 0.00000 -0.00016 -0.00016 0.05524 D10 -2.72373 0.00000 0.00000 -0.00013 -0.00013 -2.72387 D11 -3.09120 -0.00001 0.00000 -0.00017 -0.00017 -3.09137 D12 0.41285 -0.00001 0.00000 -0.00014 -0.00014 0.41270 D13 -3.13335 0.00000 0.00000 0.00002 0.00002 -3.13333 D14 0.01134 0.00000 0.00000 0.00004 0.00004 0.01139 D15 0.02715 0.00000 0.00000 -0.00002 -0.00002 0.02713 D16 -3.11135 0.00000 0.00000 0.00000 0.00000 -3.11134 D17 -0.53466 0.00000 0.00000 -0.00013 -0.00013 -0.53479 D18 2.88160 0.00000 0.00000 -0.00020 -0.00020 2.88139 D19 1.19428 0.00003 0.00000 0.00004 0.00004 1.19432 D20 2.58961 0.00000 0.00000 -0.00009 -0.00009 2.58951 D21 -0.27732 0.00000 0.00000 -0.00016 -0.00016 -0.27749 D22 -1.96464 0.00003 0.00000 0.00008 0.00008 -1.96456 D23 -0.46928 0.00000 0.00000 0.00006 0.00006 -0.46922 D24 2.80831 0.00000 0.00000 0.00012 0.00012 2.80843 D25 3.04712 0.00001 0.00000 0.00009 0.00009 3.04721 D26 0.04152 0.00001 0.00000 0.00014 0.00014 0.04167 D27 0.51192 0.00000 0.00000 0.00004 0.00004 0.51197 D28 -2.78763 0.00000 0.00000 -0.00010 -0.00010 -2.78773 D29 -2.91558 0.00000 0.00000 0.00011 0.00011 -2.91547 D30 0.06805 0.00000 0.00000 -0.00003 -0.00003 0.06802 D31 -1.15134 -0.00001 0.00000 -0.00017 -0.00017 -1.15151 D32 1.83229 0.00000 0.00000 -0.00032 -0.00032 1.83197 D33 -1.19744 0.00004 0.00000 0.00075 0.00075 -1.19670 D34 0.89753 0.00003 0.00000 0.00072 0.00072 0.89825 D35 3.03588 0.00002 0.00000 0.00071 0.00071 3.03660 D36 -0.00408 0.00001 0.00000 -0.00001 -0.00001 -0.00409 D37 3.00298 0.00001 0.00000 -0.00007 -0.00007 3.00291 D38 -2.98933 0.00000 0.00000 0.00013 0.00013 -2.98920 D39 0.01773 0.00000 0.00000 0.00007 0.00007 0.01780 D40 -1.85608 0.00005 0.00000 0.00041 0.00041 -1.85567 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001267 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-5.377195D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0793 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0793 -DE/DX = 0.0 ! ! R4 R(2,3) 1.488 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3399 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4885 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0808 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0812 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,11) 1.388 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3885 -DE/DX = 0.0 ! ! R13 R(8,12) 1.0915 -DE/DX = 0.0 ! ! R14 R(8,18) 1.9438 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4121 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0854 -DE/DX = 0.0 ! ! R17 R(11,14) 1.092 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4103 -DE/DX = 0.0 ! ! A2 A(2,1,15) 123.6744 -DE/DX = 0.0 ! ! A3 A(6,1,15) 112.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3316 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.4609 -DE/DX = 0.0 ! ! A6 A(3,2,7) 115.2068 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.0412 -DE/DX = 0.0 ! ! A8 A(2,3,8) 115.2982 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.6526 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.4456 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.517 -DE/DX = 0.0 ! ! A12 A(9,4,16) 113.0373 -DE/DX = 0.0 ! ! A13 A(2,7,5) 116.4877 -DE/DX = 0.0 ! ! A14 A(2,7,11) 120.2287 -DE/DX = 0.0 ! ! A15 A(5,7,11) 119.9034 -DE/DX = 0.0 ! ! A16 A(3,8,10) 119.6178 -DE/DX = 0.0 ! ! A17 A(3,8,12) 117.2088 -DE/DX = 0.0 ! ! A18 A(3,8,18) 90.9056 -DE/DX = 0.0 ! ! A19 A(10,8,12) 121.2114 -DE/DX = 0.0 ! ! A20 A(10,8,18) 97.4162 -DE/DX = 0.0 ! ! A21 A(12,8,18) 95.5177 -DE/DX = 0.0 ! ! A22 A(8,10,11) 118.0584 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.1524 -DE/DX = 0.0 ! ! A24 A(11,10,13) 120.1641 -DE/DX = 0.0 ! ! A25 A(7,11,10) 119.8055 -DE/DX = 0.0 ! ! A26 A(7,11,14) 120.4035 -DE/DX = 0.0 ! ! A27 A(10,11,14) 119.3358 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6232 -DE/DX = 0.0 ! ! A29 A(8,18,17) 119.2194 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.2675 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.4216 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -0.0287 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 179.6604 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 4.9202 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -176.1105 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -174.7867 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 4.1826 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 3.1743 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -156.0585 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -177.1128 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 23.6544 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -179.5276 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 0.6498 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) 1.5556 -DE/DX = 0.0 ! ! D16 D(8,3,4,16) -178.267 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) -30.6336 -DE/DX = 0.0 ! ! D18 D(2,3,8,12) 165.1033 -DE/DX = 0.0 ! ! D19 D(2,3,8,18) 68.4271 -DE/DX = 0.0 ! ! D20 D(4,3,8,10) 148.3736 -DE/DX = 0.0 ! ! D21 D(4,3,8,12) -15.8895 -DE/DX = 0.0 ! ! D22 D(4,3,8,18) -112.5657 -DE/DX = 0.0 ! ! D23 D(2,7,11,10) -26.8876 -DE/DX = 0.0 ! ! D24 D(2,7,11,14) 160.9043 -DE/DX = 0.0 ! ! D25 D(5,7,11,10) 174.5871 -DE/DX = 0.0 ! ! D26 D(5,7,11,14) 2.379 -DE/DX = 0.0 ! ! D27 D(3,8,10,11) 29.331 -DE/DX = 0.0 ! ! D28 D(3,8,10,13) -159.7197 -DE/DX = 0.0 ! ! D29 D(12,8,10,11) -167.0504 -DE/DX = 0.0 ! ! D30 D(12,8,10,13) 3.899 -DE/DX = 0.0 ! ! D31 D(18,8,10,11) -65.9668 -DE/DX = 0.0 ! ! D32 D(18,8,10,13) 104.9826 -DE/DX = 0.0 ! ! D33 D(3,8,18,17) -68.6085 -DE/DX = 0.0 ! ! D34 D(10,8,18,17) 51.4246 -DE/DX = 0.0 ! ! D35 D(12,8,18,17) 173.9433 -DE/DX = 0.0 ! ! D36 D(8,10,11,7) -0.2335 -DE/DX = 0.0 ! ! D37 D(8,10,11,14) 172.058 -DE/DX = 0.0 ! ! D38 D(13,10,11,7) -171.2758 -DE/DX = 0.0 ! ! D39 D(13,10,11,14) 1.0158 -DE/DX = 0.0 ! ! D40 D(19,17,18,8) -106.3457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659017 2.095922 0.195809 2 6 0 1.046378 0.914772 0.365811 3 6 0 1.555665 -0.360424 -0.207385 4 6 0 2.717092 -0.475993 -0.865393 5 1 0 -0.616178 1.727377 1.545007 6 1 0 1.296980 3.019739 0.620481 7 6 0 -0.197250 0.797532 1.155500 8 6 0 0.688256 -1.549364 0.015715 9 1 0 3.074380 -1.406037 -1.284391 10 6 0 -0.094191 -1.622859 1.160424 11 6 0 -0.545086 -0.414552 1.735477 12 1 0 0.890583 -2.435301 -0.588979 13 1 0 -0.474596 -2.573557 1.520474 14 1 0 -1.265845 -0.448366 2.555082 15 1 0 2.570318 2.221640 -0.368651 16 1 0 3.394885 0.350146 -1.029795 17 16 0 -1.417768 0.376421 -0.753771 18 8 0 -0.668904 -0.820084 -1.169464 19 8 0 -2.772950 0.470926 -0.308217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341395 0.000000 3 C 2.491362 1.487969 0.000000 4 C 2.976646 2.498275 1.339867 0.000000 5 H 2.670706 2.194293 3.485210 4.666428 0.000000 6 H 1.079285 2.135075 3.489668 4.055205 2.486990 7 C 2.460193 1.477824 2.504202 3.768191 1.091708 8 C 3.776628 2.514515 1.488539 2.458588 3.844127 9 H 4.056841 3.496014 2.135356 1.080831 5.607494 10 C 4.222979 2.893420 2.487301 3.650007 3.412398 11 C 3.678468 2.485125 2.861956 4.172542 2.151556 12 H 4.662442 3.486960 2.212027 2.692848 4.914480 13 H 5.301987 3.976814 3.464883 4.503222 4.303333 14 H 4.538104 3.463731 3.949667 5.250162 2.485192 15 H 1.079301 2.137693 2.778953 2.746910 3.749685 16 H 2.750105 2.789624 2.136352 1.081174 4.961350 17 S 3.650341 2.759584 3.111717 4.223285 2.784243 18 O 3.973195 2.882532 2.466899 3.416991 3.722995 19 O 4.747313 3.903663 4.408879 5.598899 3.108822 6 7 8 9 10 6 H 0.000000 7 C 2.730782 0.000000 8 C 4.648977 2.755204 0.000000 9 H 5.135678 4.638140 2.721104 0.000000 10 C 4.876538 2.422590 1.388518 4.007989 0.000000 11 C 4.053490 1.387989 2.401356 4.816967 1.412090 12 H 5.602269 3.831162 1.091548 2.512360 2.165699 13 H 5.935775 3.402112 2.159976 4.671788 1.085435 14 H 4.726363 2.157079 3.388081 5.873350 2.167320 15 H 1.799093 3.465624 4.232064 3.775274 4.921164 16 H 3.775095 4.228369 3.468007 1.803253 4.567654 17 S 4.030578 2.304845 2.955688 4.861903 3.068081 18 O 4.670423 2.871340 1.943806 3.790610 2.530439 19 O 4.891141 2.980498 4.020752 6.218293 3.703592 11 12 13 14 15 11 C 0.000000 12 H 3.398186 0.000000 13 H 2.170828 2.516470 0.000000 14 H 1.091966 4.299210 2.492573 0.000000 15 H 4.591580 4.955517 5.986168 5.513012 0.000000 16 H 4.873896 3.771547 5.479489 5.933917 2.149305 17 S 2.753829 3.641624 3.842413 3.413483 4.411120 18 O 2.935723 2.319027 3.216860 3.790350 4.515080 19 O 3.150260 4.684705 4.230298 3.363770 5.623092 16 17 18 19 16 H 0.000000 17 S 4.820634 0.000000 18 O 4.231233 1.471469 0.000000 19 O 6.211075 1.429674 2.614472 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676694 2.086535 0.175893 2 6 0 1.051970 0.913791 0.359556 3 6 0 1.560115 -0.376555 -0.179747 4 6 0 2.730946 -0.514265 -0.816484 5 1 0 -0.622653 1.762712 1.495290 6 1 0 1.315333 3.021464 0.576119 7 6 0 -0.205020 0.822027 1.131256 8 6 0 0.679750 -1.554059 0.053041 9 1 0 3.087419 -1.455268 -1.210991 10 6 0 -0.121455 -1.598497 1.186213 11 6 0 -0.571784 -0.375437 1.729651 12 1 0 0.884608 -2.453508 -0.530483 13 1 0 -0.515174 -2.538807 1.559004 14 1 0 -1.305798 -0.387215 2.538029 15 1 0 2.597879 2.193862 -0.376187 16 1 0 3.417880 0.303162 -0.986403 17 16 0 -1.398204 0.372006 -0.788668 18 8 0 -0.652407 -0.838343 -1.168225 19 8 0 -2.759533 0.485875 -0.367021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590517 0.9421333 0.8589182 ********************************************************************** 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 -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32247 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 1 1 C 1S 0.02724 -0.13589 -0.11834 -0.31357 -0.33670 2 1PX -0.01406 0.03617 0.02340 0.02109 0.08535 3 1PY -0.01845 0.07560 0.05402 0.10386 0.07288 4 1PZ 0.00299 -0.00850 -0.00912 0.00721 -0.03917 5 2 C 1S 0.09589 -0.31218 -0.20571 -0.29257 -0.33512 6 1PX -0.03572 0.02286 -0.00694 -0.14016 0.05899 7 1PY -0.02632 0.06632 0.01798 -0.06304 -0.17932 8 1PZ 0.00355 -0.00082 -0.00965 0.08624 -0.06566 9 3 C 1S 0.07715 -0.33115 -0.20276 -0.31864 0.28881 10 1PX -0.03658 0.05968 -0.00519 -0.13757 0.07027 11 1PY 0.00483 -0.00401 -0.01203 -0.08995 -0.19272 12 1PZ 0.01454 -0.03320 -0.02214 0.06772 -0.07192 13 4 C 1S 0.01831 -0.14980 -0.12291 -0.34722 0.30606 14 1PX -0.01550 0.07820 0.04869 0.08866 -0.09072 15 1PY 0.00215 -0.00973 -0.00984 -0.04356 -0.04503 16 1PZ 0.00751 -0.04282 -0.03231 -0.05185 0.03913 17 5 H 1S 0.04679 -0.07393 -0.06400 0.03670 -0.16197 18 6 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14793 19 7 C 1S 0.14405 -0.26349 -0.17426 0.14110 -0.34805 20 1PX -0.01458 -0.06247 -0.03114 -0.09309 -0.05649 21 1PY -0.04764 0.08563 0.03550 -0.13501 -0.03352 22 1PZ -0.03495 0.02212 -0.00342 0.08532 0.01380 23 8 C 1S 0.08924 -0.31014 -0.14158 0.10925 0.37114 24 1PX -0.02673 0.01369 -0.03190 -0.12448 0.05109 25 1PY 0.03927 -0.09045 -0.02805 -0.04168 0.01022 26 1PZ 0.01722 -0.04570 -0.04841 0.11696 -0.00380 27 9 H 1S 0.00530 -0.04990 -0.04145 -0.11962 0.14040 28 10 C 1S 0.10123 -0.27312 -0.14402 0.35305 0.16302 29 1PX -0.00171 -0.03621 -0.02181 -0.02676 0.07560 30 1PY 0.04798 -0.09256 -0.04755 0.08848 -0.04915 31 1PZ -0.02356 0.05759 0.00839 0.00738 -0.09754 32 11 C 1S 0.13050 -0.26552 -0.16749 0.38709 -0.13398 33 1PX 0.01133 -0.06621 -0.03451 0.02424 -0.00240 34 1PY 0.01379 0.00093 -0.01110 -0.04450 -0.13037 35 1PZ -0.05635 0.08341 0.03587 -0.05444 0.00743 36 12 H 1S 0.02157 -0.09743 -0.04474 0.02223 0.17207 37 13 H 1S 0.02616 -0.07595 -0.04270 0.13012 0.06589 38 14 H 1S 0.03844 -0.07349 -0.05426 0.14774 -0.05679 39 15 H 1S 0.00720 -0.04804 -0.04422 -0.14005 -0.10424 40 16 H 1S 0.00557 -0.05133 -0.04642 -0.15121 0.08966 41 17 S 1S 0.60944 0.10619 0.10001 -0.04456 -0.02021 42 1PX -0.12712 -0.26913 0.26947 0.00180 -0.05260 43 1PY -0.16401 0.07761 -0.24154 0.01688 -0.02021 44 1PZ 0.06205 0.02615 -0.14683 0.04502 -0.02514 45 1D 0 -0.04559 -0.01301 -0.01205 0.00825 -0.00665 46 1D+1 -0.04293 -0.02578 0.00202 0.00744 -0.00661 47 1D-1 0.02214 -0.00054 0.02335 -0.00652 -0.00421 48 1D+2 0.03783 0.04199 -0.05624 -0.00152 0.00712 49 1D-2 -0.05140 0.00480 -0.04215 0.00734 -0.00320 50 18 O 1S 0.38060 -0.21633 0.61726 -0.07588 0.03557 51 1PX -0.12135 -0.03937 -0.10600 0.01916 0.03749 52 1PY 0.16577 -0.03560 0.17019 -0.03687 -0.03339 53 1PZ 0.08656 -0.05817 0.03302 0.02401 0.02382 54 19 O 1S 0.46267 0.40691 -0.38588 -0.02776 0.07626 55 1PX 0.25084 0.14058 -0.09904 -0.01003 0.00909 56 1PY -0.04843 -0.00705 -0.02097 0.00249 -0.00684 57 1PZ -0.07102 -0.05437 0.01862 0.01521 -0.01368 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 1 1 C 1S -0.31829 0.32230 0.18889 -0.03292 0.23911 2 1PX 0.02456 0.07424 -0.01265 -0.03136 0.14370 3 1PY 0.02427 0.04529 0.17899 0.01042 0.16591 4 1PZ -0.00798 -0.03195 0.03869 0.00526 -0.06509 5 2 C 1S -0.13671 -0.13257 -0.22265 -0.01144 -0.20527 6 1PX -0.08550 0.19024 -0.12506 -0.08283 0.15207 7 1PY -0.14357 0.18820 0.25557 0.04205 -0.01523 8 1PZ 0.03764 -0.06497 0.12041 0.01189 -0.10744 9 3 C 1S 0.11436 -0.15249 -0.23522 -0.09436 0.19072 10 1PX 0.19108 0.21739 0.07345 0.05182 -0.08653 11 1PY 0.01444 0.05180 -0.27501 -0.00464 -0.16355 12 1PZ -0.09952 -0.09088 -0.11060 -0.01133 -0.00700 13 4 C 1S 0.36804 0.26029 0.17633 0.10769 -0.22134 14 1PX -0.01918 0.08248 0.11022 0.07718 -0.20030 15 1PY 0.00185 0.03997 -0.12434 -0.01254 -0.03569 16 1PZ 0.01034 -0.03102 -0.08883 -0.03638 0.08849 17 5 H 1S 0.11844 -0.10620 0.24489 0.03016 -0.06851 18 6 H 1S -0.14103 0.15067 0.19038 -0.00367 0.15954 19 7 C 1S 0.27440 -0.24968 0.27634 0.03108 -0.13714 20 1PX -0.11088 -0.08294 -0.11755 -0.00699 -0.19290 21 1PY -0.09731 -0.06291 0.14272 0.07556 -0.14519 22 1PZ 0.10494 0.08885 0.10134 -0.12686 0.12191 23 8 C 1S -0.33715 -0.19088 0.25704 0.01045 0.12449 24 1PX 0.09982 -0.10035 0.00879 -0.02740 0.19027 25 1PY 0.07610 -0.08585 -0.18253 -0.07806 0.11417 26 1PZ -0.08858 0.09585 -0.09857 0.12718 -0.14078 27 9 H 1S 0.16220 0.12233 0.18651 0.08043 -0.14876 28 10 C 1S -0.25411 0.31610 -0.10310 0.12727 -0.23286 29 1PX -0.10196 -0.13685 0.08783 0.03475 0.00723 30 1PY 0.12111 0.02046 -0.09796 -0.09382 0.15078 31 1PZ 0.15130 0.15806 -0.14990 -0.04454 0.01532 32 11 C 1S 0.29092 0.27487 -0.05404 -0.15731 0.20189 33 1PX -0.03889 -0.05564 -0.02951 0.02267 -0.10865 34 1PY 0.18132 -0.22783 0.22436 -0.04598 0.08967 35 1PZ 0.02150 0.06793 -0.00060 -0.07959 0.08435 36 12 H 1S -0.14884 -0.08235 0.24118 -0.00371 0.06486 37 13 H 1S -0.12291 0.19087 -0.04565 0.08862 -0.18386 38 14 H 1S 0.15098 0.17476 -0.01387 -0.11611 0.17397 39 15 H 1S -0.12580 0.20262 0.08859 -0.02820 0.20767 40 16 H 1S 0.15700 0.17644 0.08392 0.07621 -0.19596 41 17 S 1S 0.03621 -0.02965 -0.05022 0.48304 0.18346 42 1PX 0.03573 -0.03715 -0.00149 0.07597 0.00604 43 1PY 0.00529 -0.05085 0.02054 0.04414 0.00633 44 1PZ 0.02397 -0.05016 0.04851 0.00857 -0.00180 45 1D 0 0.00807 -0.00296 0.00464 0.00743 0.00293 46 1D+1 0.00347 -0.00692 0.00345 0.00858 -0.00189 47 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 48 1D+2 -0.00692 -0.00902 -0.00032 -0.01230 0.00126 49 1D-2 0.00058 -0.00461 0.00454 0.00296 -0.00176 50 18 O 1S -0.03827 0.04948 0.10083 -0.46687 -0.17063 51 1PX -0.03846 -0.07467 0.06039 -0.15658 -0.00900 52 1PY 0.04798 0.00619 -0.09030 0.24143 0.09264 53 1PZ -0.03249 -0.03576 0.01853 0.06530 0.03345 54 19 O 1S -0.07645 0.00478 0.03273 -0.46371 -0.18804 55 1PX 0.00414 -0.01109 -0.01141 0.22392 0.10931 56 1PY 0.00241 -0.01338 0.00990 -0.00799 -0.01128 57 1PZ 0.01258 -0.01123 0.02392 -0.05698 -0.02900 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 1 1 C 1S 0.09136 -0.04692 0.03386 0.00578 -0.00103 2 1PX 0.17095 0.19049 0.18131 -0.03874 -0.00436 3 1PY 0.19103 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0.01329 0.13911 -0.32972 43 1PY -0.02536 0.01388 -0.03424 0.16464 0.18627 44 1PZ 0.08929 0.11885 -0.03164 0.37498 -0.03902 45 1D 0 -0.00049 0.00585 0.00424 0.01046 -0.00126 46 1D+1 0.00697 0.00234 -0.00041 -0.00454 -0.00193 47 1D-1 -0.01288 -0.01429 0.01517 -0.03005 -0.01071 48 1D+2 0.00108 0.00133 -0.01897 0.02440 0.05891 49 1D-2 -0.00368 0.00880 -0.00338 -0.00577 0.03262 50 18 O 1S -0.02231 0.02099 0.01661 0.08216 0.25925 51 1PX 0.04844 0.04881 -0.10753 0.35972 0.10666 52 1PY 0.00069 -0.11719 0.04659 -0.12875 -0.44947 53 1PZ 0.12385 0.10711 -0.06721 0.28539 -0.21370 54 19 O 1S 0.05703 -0.07671 0.07432 -0.02906 -0.33216 55 1PX -0.03923 0.09260 -0.09427 0.14347 0.45376 56 1PY -0.01048 -0.00731 -0.00002 0.10517 0.06849 57 1PZ 0.05966 0.04844 0.02205 0.25010 -0.28045 16 17 18 19 20 O O O O O Eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 1 1 C 1S 0.00806 -0.01149 0.02049 -0.03595 0.02599 2 1PX -0.20070 -0.08114 -0.00463 -0.29586 -0.23050 3 1PY -0.20157 -0.20168 -0.24709 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0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628691 Mulliken charges: 1 1 C -0.400742 2 C 0.099427 3 C -0.008030 4 C -0.327614 5 H 0.171399 6 H 0.161322 7 C -0.349593 8 C 0.122809 9 H 0.158195 10 C -0.353731 11 C 0.003034 12 H 0.145131 13 H 0.172578 14 H 0.146571 15 H 0.161899 16 H 0.160331 17 S 1.189856 18 O -0.624152 19 O -0.628691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077520 2 C 0.099427 3 C -0.008030 4 C -0.009088 7 C -0.178194 8 C 0.267940 10 C -0.181153 11 C 0.149605 17 S 1.189856 18 O -0.624152 19 O -0.628691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4727 Y= 0.3404 Z= 0.0833 Tot= 2.4974 N-N= 3.477618451675D+02 E-N=-6.237511326691D+02 KE=-3.449014755696D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170737 -0.928031 2 O -1.109373 -1.039645 3 O -1.070090 -0.910576 4 O -1.018436 -1.022802 5 O -0.994995 -1.003385 6 O -0.902406 -0.909160 7 O -0.850857 -0.862409 8 O -0.774921 -0.775801 9 O -0.749834 -0.639437 10 O -0.719566 -0.713598 11 O -0.636359 -0.628320 12 O -0.612127 -0.580058 13 O -0.603503 -0.608338 14 O -0.586165 -0.493918 15 O -0.547633 -0.401843 16 O -0.543868 -0.468383 17 O -0.528232 -0.520682 18 O -0.521182 -0.435111 19 O -0.514938 -0.520541 20 O -0.494123 -0.478171 21 O -0.473591 -0.384972 22 O -0.457192 -0.441308 23 O -0.444287 -0.383685 24 O -0.437599 -0.394238 25 O -0.426621 -0.333420 26 O -0.405897 -0.387242 27 O -0.375554 -0.363656 28 O -0.350529 -0.278926 29 O -0.314148 -0.337420 30 V -0.032863 -0.297194 31 V -0.015016 -0.161474 32 V 0.014978 -0.156356 33 V 0.024355 -0.268716 34 V 0.047546 -0.207652 35 V 0.079108 -0.202501 36 V 0.097069 -0.079945 37 V 0.130780 -0.220407 38 V 0.134648 -0.223524 39 V 0.148242 -0.239213 40 V 0.163232 -0.183424 41 V 0.169333 -0.213322 42 V 0.184619 -0.243096 43 V 0.193208 -0.210278 44 V 0.202719 -0.185518 45 V 0.207495 -0.241325 46 V 0.209041 -0.240922 47 V 0.211130 -0.227796 48 V 0.215964 -0.239377 49 V 0.219396 -0.240670 50 V 0.221910 -0.234902 51 V 0.226226 -0.247094 52 V 0.233675 -0.249043 53 V 0.269981 -0.070481 54 V 0.280109 -0.125985 55 V 0.285795 -0.105894 56 V 0.291403 -0.109241 57 V 0.322468 -0.042690 Total kinetic energy from orbitals=-3.449014755696D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C8H8O2S1|AS6115|22-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||alt-da endo ts opt||0,1|C,1.6590167064,2 .0959217074,0.1958094942|C,1.046378444,0.9147720902,0.3658114249|C,1.5 556646614,-0.3604242616,-0.2073845606|C,2.7170920745,-0.4759928683,-0. 8653930534|H,-0.6161779192,1.7273768859,1.5450067434|H,1.2969801676,3. 0197392612,0.6204812986|C,-0.1972503786,0.7975323645,1.1554995745|C,0. 6882557259,-1.5493637256,0.0157151295|H,3.0743795277,-1.4060372536,-1. 2843908492|C,-0.0941910845,-1.622859433,1.1604242372|C,-0.5450856408,- 0.4145522804,1.735477457|H,0.8905827347,-2.4353012022,-0.5889789345|H, -0.4745961898,-2.5735567765,1.5204742678|H,-1.2658452942,-0.4483663391 ,2.5550819095|H,2.5703179794,2.2216396475,-0.3686514696|H,3.39488503,0 .3501460917,-1.0297954929|S,-1.4177679604,0.3764211025,-0.7537711769|O ,-0.668904416,-0.820084372,-1.1694637092|O,-2.7729501679,0.4709263611, -0.3082172905||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064407|RMSD=5. 257e-009|RMSF=1.318e-005|Dipole=0.972191,0.1410364,0.0199106|PG=C01 [X (C8H8O2S1)]||@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 17:47:54 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da endo ts opt.chk" ------------------ alt-da endo ts opt ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.6590167064,2.0959217074,0.1958094942 C,0,1.046378444,0.9147720902,0.3658114249 C,0,1.5556646614,-0.3604242616,-0.2073845606 C,0,2.7170920745,-0.4759928683,-0.8653930534 H,0,-0.6161779192,1.7273768859,1.5450067434 H,0,1.2969801676,3.0197392612,0.6204812986 C,0,-0.1972503786,0.7975323645,1.1554995745 C,0,0.6882557259,-1.5493637256,0.0157151295 H,0,3.0743795277,-1.4060372536,-1.2843908492 C,0,-0.0941910845,-1.622859433,1.1604242372 C,0,-0.5450856408,-0.4145522804,1.735477457 H,0,0.8905827347,-2.4353012022,-0.5889789345 H,0,-0.4745961898,-2.5735567765,1.5204742678 H,0,-1.2658452942,-0.4483663391,2.5550819095 H,0,2.5703179794,2.2216396475,-0.3686514696 H,0,3.39488503,0.3501460917,-1.0297954929 S,0,-1.4177679604,0.3764211025,-0.7537711769 O,0,-0.668904416,-0.820084372,-1.1694637092 O,0,-2.7729501679,0.4709263611,-0.3082172905 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0793 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0793 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.488 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4778 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3399 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4885 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0808 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0812 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0917 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.388 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.0915 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.9438 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4121 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0854 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.092 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.4103 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 123.6744 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 112.9115 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.3316 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 121.4609 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 115.2068 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.0412 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 115.2982 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.6526 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.4456 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 123.517 calculate D2E/DX2 analytically ! ! A12 A(9,4,16) 113.0373 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 116.4877 calculate D2E/DX2 analytically ! ! A14 A(2,7,11) 120.2287 calculate D2E/DX2 analytically ! ! A15 A(5,7,11) 119.9034 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 119.6178 calculate D2E/DX2 analytically ! ! A17 A(3,8,12) 117.2088 calculate D2E/DX2 analytically ! ! A18 A(3,8,18) 90.9056 calculate D2E/DX2 analytically ! ! A19 A(10,8,12) 121.2114 calculate D2E/DX2 analytically ! ! A20 A(10,8,18) 97.4162 calculate D2E/DX2 analytically ! ! A21 A(12,8,18) 95.5177 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 118.0584 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.1524 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 120.1641 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 119.8055 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 120.4035 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 119.3358 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6232 calculate D2E/DX2 analytically ! ! A29 A(8,18,17) 119.2194 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -179.2675 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 0.4216 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -0.0287 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 179.6604 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 4.9202 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -176.1105 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) -174.7867 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 4.1826 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) 3.1743 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) -156.0585 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -177.1128 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) 23.6544 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -179.5276 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) 0.6498 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,9) 1.5556 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,16) -178.267 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,10) -30.6336 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,12) 165.1033 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,18) 68.4271 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,10) 148.3736 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,12) -15.8895 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,18) -112.5657 calculate D2E/DX2 analytically ! ! D23 D(2,7,11,10) -26.8876 calculate D2E/DX2 analytically ! ! D24 D(2,7,11,14) 160.9043 calculate D2E/DX2 analytically ! ! D25 D(5,7,11,10) 174.5871 calculate D2E/DX2 analytically ! ! D26 D(5,7,11,14) 2.379 calculate D2E/DX2 analytically ! ! D27 D(3,8,10,11) 29.331 calculate D2E/DX2 analytically ! ! D28 D(3,8,10,13) -159.7197 calculate D2E/DX2 analytically ! ! D29 D(12,8,10,11) -167.0504 calculate D2E/DX2 analytically ! ! D30 D(12,8,10,13) 3.899 calculate D2E/DX2 analytically ! ! D31 D(18,8,10,11) -65.9668 calculate D2E/DX2 analytically ! ! D32 D(18,8,10,13) 104.9826 calculate D2E/DX2 analytically ! ! D33 D(3,8,18,17) -68.6085 calculate D2E/DX2 analytically ! ! D34 D(10,8,18,17) 51.4246 calculate D2E/DX2 analytically ! ! D35 D(12,8,18,17) 173.9433 calculate D2E/DX2 analytically ! ! D36 D(8,10,11,7) -0.2335 calculate D2E/DX2 analytically ! ! D37 D(8,10,11,14) 172.058 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,7) -171.2758 calculate D2E/DX2 analytically ! ! D39 D(13,10,11,14) 1.0158 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,8) -106.3457 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659017 2.095922 0.195809 2 6 0 1.046378 0.914772 0.365811 3 6 0 1.555665 -0.360424 -0.207385 4 6 0 2.717092 -0.475993 -0.865393 5 1 0 -0.616178 1.727377 1.545007 6 1 0 1.296980 3.019739 0.620481 7 6 0 -0.197250 0.797532 1.155500 8 6 0 0.688256 -1.549364 0.015715 9 1 0 3.074380 -1.406037 -1.284391 10 6 0 -0.094191 -1.622859 1.160424 11 6 0 -0.545086 -0.414552 1.735477 12 1 0 0.890583 -2.435301 -0.588979 13 1 0 -0.474596 -2.573557 1.520474 14 1 0 -1.265845 -0.448366 2.555082 15 1 0 2.570318 2.221640 -0.368651 16 1 0 3.394885 0.350146 -1.029795 17 16 0 -1.417768 0.376421 -0.753771 18 8 0 -0.668904 -0.820084 -1.169464 19 8 0 -2.772950 0.470926 -0.308217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341395 0.000000 3 C 2.491362 1.487969 0.000000 4 C 2.976646 2.498275 1.339867 0.000000 5 H 2.670706 2.194293 3.485210 4.666428 0.000000 6 H 1.079285 2.135075 3.489668 4.055205 2.486990 7 C 2.460193 1.477824 2.504202 3.768191 1.091708 8 C 3.776628 2.514515 1.488539 2.458588 3.844127 9 H 4.056841 3.496014 2.135356 1.080831 5.607494 10 C 4.222979 2.893420 2.487301 3.650007 3.412398 11 C 3.678468 2.485125 2.861956 4.172542 2.151556 12 H 4.662442 3.486960 2.212027 2.692848 4.914480 13 H 5.301987 3.976814 3.464883 4.503222 4.303333 14 H 4.538104 3.463731 3.949667 5.250162 2.485192 15 H 1.079301 2.137693 2.778953 2.746910 3.749685 16 H 2.750105 2.789624 2.136352 1.081174 4.961350 17 S 3.650341 2.759584 3.111717 4.223285 2.784243 18 O 3.973195 2.882532 2.466899 3.416991 3.722995 19 O 4.747313 3.903663 4.408879 5.598899 3.108822 6 7 8 9 10 6 H 0.000000 7 C 2.730782 0.000000 8 C 4.648977 2.755204 0.000000 9 H 5.135678 4.638140 2.721104 0.000000 10 C 4.876538 2.422590 1.388518 4.007989 0.000000 11 C 4.053490 1.387989 2.401356 4.816967 1.412090 12 H 5.602269 3.831162 1.091548 2.512360 2.165699 13 H 5.935775 3.402112 2.159976 4.671788 1.085435 14 H 4.726363 2.157079 3.388081 5.873350 2.167320 15 H 1.799093 3.465624 4.232064 3.775274 4.921164 16 H 3.775095 4.228369 3.468007 1.803253 4.567654 17 S 4.030578 2.304845 2.955688 4.861903 3.068081 18 O 4.670423 2.871340 1.943806 3.790610 2.530439 19 O 4.891141 2.980498 4.020752 6.218293 3.703592 11 12 13 14 15 11 C 0.000000 12 H 3.398186 0.000000 13 H 2.170828 2.516470 0.000000 14 H 1.091966 4.299210 2.492573 0.000000 15 H 4.591580 4.955517 5.986168 5.513012 0.000000 16 H 4.873896 3.771547 5.479489 5.933917 2.149305 17 S 2.753829 3.641624 3.842413 3.413483 4.411120 18 O 2.935723 2.319027 3.216860 3.790350 4.515080 19 O 3.150260 4.684705 4.230298 3.363770 5.623092 16 17 18 19 16 H 0.000000 17 S 4.820634 0.000000 18 O 4.231233 1.471469 0.000000 19 O 6.211075 1.429674 2.614472 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676694 2.086535 0.175893 2 6 0 1.051970 0.913791 0.359556 3 6 0 1.560115 -0.376555 -0.179747 4 6 0 2.730946 -0.514265 -0.816484 5 1 0 -0.622653 1.762712 1.495290 6 1 0 1.315333 3.021464 0.576119 7 6 0 -0.205020 0.822027 1.131256 8 6 0 0.679750 -1.554059 0.053041 9 1 0 3.087419 -1.455268 -1.210991 10 6 0 -0.121455 -1.598497 1.186213 11 6 0 -0.571784 -0.375437 1.729651 12 1 0 0.884608 -2.453508 -0.530483 13 1 0 -0.515174 -2.538807 1.559004 14 1 0 -1.305798 -0.387215 2.538029 15 1 0 2.597879 2.193862 -0.376187 16 1 0 3.417880 0.303162 -0.986403 17 16 0 -1.398204 0.372006 -0.788668 18 8 0 -0.652407 -0.838343 -1.168225 19 8 0 -2.759533 0.485875 -0.367021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590517 0.9421333 0.8589182 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.168493164993 3.942979976137 0.332389162111 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 1.987935558680 1.726815224715 0.679462537315 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 2.948189949453 -0.711585550426 -0.339672305749 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 5.160740960332 -0.971819322299 -1.542931394941 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 H5 Shell 5 S 6 bf 17 - 17 -1.176643489716 3.331043557988 2.825689221924 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 H6 Shell 6 S 6 bf 18 - 18 2.485619397748 5.709739816028 1.088707558993 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -0.387431786234 1.553406380310 2.137763135879 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 C8 Shell 8 SP 6 bf 23 - 26 1.284540907152 -2.936745876936 0.100232222315 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 H9 Shell 9 S 6 bf 27 - 27 5.834376017650 -2.750058764446 -2.288440687623 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.229517471571 -3.020721914253 2.241617201402 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.080514457246 -0.709472394586 3.268567529471 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.671666232660 -4.636459125055 -1.002468167227 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.973537331416 -4.797649460234 2.946090528807 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.467600126526 -0.731730454584 4.796179243000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 4.909279162725 4.145797409992 -0.710889895067 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 40 - 40 6.458857250365 0.572893658794 -1.864032416187 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 S17 Shell 17 SPD 6 bf 41 - 49 -2.642223437631 0.702989262328 -1.490365638148 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 O18 Shell 18 SP 6 bf 50 - 53 -1.232870772350 -1.584238890850 -2.207625346801 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 O19 Shell 19 SP 6 bf 54 - 57 -5.214762110743 0.918170894389 -0.693568866083 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 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 347.7618451675 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\Alt-da\alt-da endo ts opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644065624783E-02 A.U. after 2 cycles NFock= 1 Conv=0.67D-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=2.18D-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=1.83D-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=6.90D-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 -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32247 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 1 1 C 1S 0.02724 -0.13589 -0.11834 -0.31357 -0.33670 2 1PX -0.01406 0.03617 0.02340 0.02109 0.08535 3 1PY -0.01845 0.07560 0.05402 0.10386 0.07288 4 1PZ 0.00299 -0.00850 -0.00912 0.00721 -0.03917 5 2 C 1S 0.09589 -0.31218 -0.20571 -0.29257 -0.33512 6 1PX -0.03572 0.02286 -0.00694 -0.14016 0.05899 7 1PY -0.02632 0.06632 0.01798 -0.06304 -0.17932 8 1PZ 0.00355 -0.00082 -0.00965 0.08624 -0.06566 9 3 C 1S 0.07715 -0.33115 -0.20276 -0.31864 0.28881 10 1PX -0.03658 0.05968 -0.00519 -0.13757 0.07027 11 1PY 0.00483 -0.00401 -0.01203 -0.08995 -0.19272 12 1PZ 0.01454 -0.03320 -0.02214 0.06772 -0.07192 13 4 C 1S 0.01831 -0.14980 -0.12291 -0.34722 0.30606 14 1PX -0.01550 0.07820 0.04869 0.08866 -0.09072 15 1PY 0.00215 -0.00973 -0.00984 -0.04356 -0.04503 16 1PZ 0.00751 -0.04282 -0.03231 -0.05185 0.03913 17 5 H 1S 0.04679 -0.07393 -0.06400 0.03670 -0.16197 18 6 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14793 19 7 C 1S 0.14405 -0.26349 -0.17426 0.14110 -0.34805 20 1PX -0.01458 -0.06247 -0.03114 -0.09309 -0.05649 21 1PY -0.04764 0.08563 0.03550 -0.13501 -0.03352 22 1PZ -0.03495 0.02212 -0.00342 0.08532 0.01380 23 8 C 1S 0.08924 -0.31014 -0.14158 0.10925 0.37114 24 1PX -0.02673 0.01369 -0.03190 -0.12448 0.05109 25 1PY 0.03927 -0.09045 -0.02805 -0.04168 0.01022 26 1PZ 0.01722 -0.04570 -0.04841 0.11696 -0.00380 27 9 H 1S 0.00530 -0.04990 -0.04145 -0.11962 0.14040 28 10 C 1S 0.10123 -0.27312 -0.14402 0.35305 0.16302 29 1PX -0.00171 -0.03621 -0.02181 -0.02676 0.07560 30 1PY 0.04798 -0.09256 -0.04755 0.08848 -0.04915 31 1PZ -0.02356 0.05759 0.00839 0.00738 -0.09754 32 11 C 1S 0.13050 -0.26552 -0.16749 0.38709 -0.13398 33 1PX 0.01133 -0.06621 -0.03451 0.02424 -0.00240 34 1PY 0.01379 0.00093 -0.01110 -0.04450 -0.13037 35 1PZ -0.05635 0.08341 0.03587 -0.05444 0.00743 36 12 H 1S 0.02157 -0.09743 -0.04474 0.02223 0.17207 37 13 H 1S 0.02616 -0.07595 -0.04270 0.13012 0.06589 38 14 H 1S 0.03844 -0.07349 -0.05426 0.14774 -0.05679 39 15 H 1S 0.00720 -0.04804 -0.04422 -0.14005 -0.10424 40 16 H 1S 0.00557 -0.05133 -0.04642 -0.15121 0.08966 41 17 S 1S 0.60944 0.10619 0.10001 -0.04456 -0.02021 42 1PX -0.12712 -0.26913 0.26947 0.00180 -0.05260 43 1PY -0.16401 0.07761 -0.24154 0.01688 -0.02021 44 1PZ 0.06205 0.02615 -0.14683 0.04502 -0.02514 45 1D 0 -0.04559 -0.01301 -0.01205 0.00825 -0.00665 46 1D+1 -0.04293 -0.02578 0.00202 0.00744 -0.00661 47 1D-1 0.02214 -0.00054 0.02335 -0.00652 -0.00421 48 1D+2 0.03783 0.04199 -0.05624 -0.00152 0.00712 49 1D-2 -0.05140 0.00480 -0.04215 0.00734 -0.00320 50 18 O 1S 0.38060 -0.21633 0.61726 -0.07588 0.03557 51 1PX -0.12135 -0.03937 -0.10600 0.01916 0.03749 52 1PY 0.16577 -0.03560 0.17019 -0.03687 -0.03339 53 1PZ 0.08656 -0.05817 0.03302 0.02401 0.02382 54 19 O 1S 0.46267 0.40691 -0.38588 -0.02776 0.07626 55 1PX 0.25084 0.14058 -0.09904 -0.01003 0.00909 56 1PY -0.04843 -0.00705 -0.02097 0.00249 -0.00684 57 1PZ -0.07102 -0.05437 0.01862 0.01521 -0.01368 6 7 8 9 10 O O O O O Eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 1 1 C 1S -0.31829 0.32230 0.18889 -0.03292 0.23911 2 1PX 0.02456 0.07424 -0.01265 -0.03136 0.14370 3 1PY 0.02427 0.04529 0.17899 0.01042 0.16591 4 1PZ -0.00798 -0.03195 0.03869 0.00526 -0.06509 5 2 C 1S -0.13671 -0.13257 -0.22265 -0.01144 -0.20527 6 1PX -0.08550 0.19024 -0.12506 -0.08283 0.15207 7 1PY -0.14357 0.18820 0.25557 0.04205 -0.01523 8 1PZ 0.03764 -0.06497 0.12041 0.01189 -0.10744 9 3 C 1S 0.11436 -0.15249 -0.23522 -0.09436 0.19072 10 1PX 0.19108 0.21739 0.07345 0.05182 -0.08653 11 1PY 0.01444 0.05180 -0.27501 -0.00464 -0.16355 12 1PZ -0.09952 -0.09088 -0.11060 -0.01133 -0.00700 13 4 C 1S 0.36804 0.26029 0.17633 0.10769 -0.22134 14 1PX -0.01918 0.08248 0.11022 0.07718 -0.20030 15 1PY 0.00185 0.03997 -0.12434 -0.01254 -0.03569 16 1PZ 0.01034 -0.03102 -0.08883 -0.03638 0.08849 17 5 H 1S 0.11844 -0.10620 0.24489 0.03016 -0.06851 18 6 H 1S -0.14103 0.15067 0.19038 -0.00367 0.15954 19 7 C 1S 0.27440 -0.24968 0.27634 0.03108 -0.13714 20 1PX -0.11088 -0.08294 -0.11755 -0.00699 -0.19290 21 1PY -0.09731 -0.06291 0.14272 0.07556 -0.14519 22 1PZ 0.10494 0.08885 0.10134 -0.12686 0.12191 23 8 C 1S -0.33715 -0.19088 0.25704 0.01045 0.12449 24 1PX 0.09982 -0.10035 0.00879 -0.02740 0.19027 25 1PY 0.07610 -0.08585 -0.18253 -0.07806 0.11417 26 1PZ -0.08858 0.09585 -0.09857 0.12718 -0.14078 27 9 H 1S 0.16220 0.12233 0.18651 0.08043 -0.14876 28 10 C 1S -0.25411 0.31610 -0.10310 0.12727 -0.23286 29 1PX -0.10196 -0.13685 0.08783 0.03475 0.00723 30 1PY 0.12111 0.02046 -0.09796 -0.09382 0.15078 31 1PZ 0.15130 0.15806 -0.14990 -0.04454 0.01532 32 11 C 1S 0.29092 0.27487 -0.05404 -0.15731 0.20189 33 1PX -0.03889 -0.05564 -0.02951 0.02267 -0.10865 34 1PY 0.18132 -0.22783 0.22436 -0.04598 0.08967 35 1PZ 0.02150 0.06793 -0.00060 -0.07959 0.08435 36 12 H 1S -0.14884 -0.08235 0.24118 -0.00371 0.06486 37 13 H 1S -0.12291 0.19087 -0.04565 0.08862 -0.18386 38 14 H 1S 0.15098 0.17476 -0.01387 -0.11611 0.17397 39 15 H 1S -0.12580 0.20262 0.08859 -0.02820 0.20767 40 16 H 1S 0.15700 0.17644 0.08392 0.07621 -0.19596 41 17 S 1S 0.03621 -0.02965 -0.05022 0.48304 0.18346 42 1PX 0.03573 -0.03715 -0.00149 0.07597 0.00604 43 1PY 0.00529 -0.05085 0.02054 0.04414 0.00633 44 1PZ 0.02397 -0.05016 0.04851 0.00857 -0.00180 45 1D 0 0.00807 -0.00296 0.00464 0.00743 0.00293 46 1D+1 0.00347 -0.00692 0.00345 0.00858 -0.00189 47 1D-1 0.00463 0.00404 -0.00195 0.00153 -0.00405 48 1D+2 -0.00692 -0.00902 -0.00032 -0.01230 0.00126 49 1D-2 0.00058 -0.00461 0.00454 0.00296 -0.00176 50 18 O 1S -0.03827 0.04948 0.10083 -0.46687 -0.17063 51 1PX -0.03846 -0.07467 0.06039 -0.15658 -0.00900 52 1PY 0.04798 0.00619 -0.09030 0.24143 0.09264 53 1PZ -0.03249 -0.03576 0.01853 0.06530 0.03345 54 19 O 1S -0.07645 0.00478 0.03273 -0.46371 -0.18804 55 1PX 0.00414 -0.01109 -0.01141 0.22392 0.10931 56 1PY 0.00241 -0.01338 0.00990 -0.00799 -0.01128 57 1PZ 0.01258 -0.01123 0.02392 -0.05698 -0.02900 11 12 13 14 15 O O O O O Eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 1 1 C 1S 0.09136 -0.04692 0.03386 0.00578 -0.00103 2 1PX 0.17095 0.19049 0.18131 -0.03874 -0.00437 3 1PY 0.19103 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0.01329 0.13911 -0.32972 43 1PY -0.02536 0.01388 -0.03424 0.16464 0.18627 44 1PZ 0.08929 0.11885 -0.03164 0.37498 -0.03902 45 1D 0 -0.00049 0.00585 0.00424 0.01046 -0.00126 46 1D+1 0.00697 0.00234 -0.00041 -0.00454 -0.00193 47 1D-1 -0.01288 -0.01429 0.01517 -0.03005 -0.01071 48 1D+2 0.00108 0.00133 -0.01897 0.02440 0.05891 49 1D-2 -0.00368 0.00880 -0.00338 -0.00577 0.03262 50 18 O 1S -0.02231 0.02099 0.01661 0.08216 0.25925 51 1PX 0.04844 0.04881 -0.10753 0.35972 0.10666 52 1PY 0.00069 -0.11719 0.04659 -0.12875 -0.44947 53 1PZ 0.12385 0.10711 -0.06721 0.28539 -0.21370 54 19 O 1S 0.05703 -0.07671 0.07432 -0.02906 -0.33216 55 1PX -0.03923 0.09260 -0.09427 0.14347 0.45376 56 1PY -0.01048 -0.00731 -0.00002 0.10517 0.06849 57 1PZ 0.05966 0.04844 0.02205 0.25010 -0.28045 16 17 18 19 20 O O O O O Eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 1 1 C 1S 0.00806 -0.01149 0.02049 -0.03595 0.02599 2 1PX -0.20070 -0.08114 -0.00463 -0.29586 -0.23050 3 1PY -0.20157 -0.20168 -0.24709 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0.04464 43 1PY -0.26137 0.09145 0.29533 0.06952 0.12613 44 1PZ 0.22072 -0.02566 -0.15102 -0.07982 0.05258 45 1D 0 0.00457 -0.00825 0.00584 -0.00753 0.00091 46 1D+1 0.00502 -0.01031 -0.00525 0.00598 -0.02158 47 1D-1 -0.02485 0.00604 0.03024 0.00416 0.00904 48 1D+2 -0.04148 0.01004 0.01767 0.00297 0.00735 49 1D-2 0.03845 -0.02297 -0.06939 -0.02537 -0.04158 50 18 O 1S -0.06353 0.05253 0.02831 -0.03300 0.05503 51 1PX -0.22423 0.07813 0.23833 0.07241 0.09807 52 1PY -0.13575 0.00706 0.23937 0.11098 0.02670 53 1PZ 0.27237 -0.00752 -0.20850 0.00304 -0.00483 54 19 O 1S -0.02676 -0.03037 0.11468 0.05548 -0.00253 55 1PX 0.02017 0.06195 -0.13241 -0.08934 0.07641 56 1PY -0.26612 0.11157 0.40072 0.11183 0.21146 57 1PZ 0.18380 -0.03838 -0.05290 -0.04792 0.08945 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 1 1 C 1S -0.00365 0.03442 0.00681 -0.01291 -0.02262 2 1PX 0.14827 -0.21699 0.21810 0.02466 0.09521 3 1PY -0.07695 -0.10008 -0.14767 0.07599 0.06304 4 1PZ 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0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628691 Mulliken charges: 1 1 C -0.400742 2 C 0.099427 3 C -0.008030 4 C -0.327614 5 H 0.171399 6 H 0.161322 7 C -0.349593 8 C 0.122809 9 H 0.158195 10 C -0.353731 11 C 0.003034 12 H 0.145131 13 H 0.172578 14 H 0.146571 15 H 0.161899 16 H 0.160331 17 S 1.189856 18 O -0.624152 19 O -0.628691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077520 2 C 0.099427 3 C -0.008030 4 C -0.009088 7 C -0.178194 8 C 0.267940 10 C -0.181153 11 C 0.149605 17 S 1.189856 18 O -0.624152 19 O -0.628691 APT charges: 1 1 C -0.519244 2 C 0.219073 3 C -0.023462 4 C -0.397985 5 H 0.185956 6 H 0.218233 7 C -0.612142 8 C 0.338933 9 H 0.215840 10 C -0.744368 11 C 0.309272 12 H 0.145206 13 H 0.217035 14 H 0.163269 15 H 0.170387 16 H 0.166718 17 S 1.275770 18 O -0.566446 19 O -0.762072 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.130625 2 C 0.219073 3 C -0.023462 4 C -0.015427 7 C -0.426186 8 C 0.484140 10 C -0.527333 11 C 0.472541 17 S 1.275770 18 O -0.566446 19 O -0.762072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4727 Y= 0.3404 Z= 0.0833 Tot= 2.4974 N-N= 3.477618451675D+02 E-N=-6.237511326729D+02 KE=-3.449014755836D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170737 -0.928031 2 O -1.109373 -1.039645 3 O -1.070090 -0.910576 4 O -1.018436 -1.022802 5 O -0.994995 -1.003385 6 O -0.902406 -0.909160 7 O -0.850857 -0.862409 8 O -0.774921 -0.775801 9 O -0.749834 -0.639437 10 O -0.719566 -0.713598 11 O -0.636359 -0.628320 12 O -0.612127 -0.580058 13 O -0.603503 -0.608338 14 O -0.586165 -0.493918 15 O -0.547633 -0.401843 16 O -0.543868 -0.468383 17 O -0.528232 -0.520682 18 O -0.521182 -0.435111 19 O -0.514938 -0.520541 20 O -0.494123 -0.478171 21 O -0.473591 -0.384972 22 O -0.457192 -0.441308 23 O -0.444287 -0.383685 24 O -0.437599 -0.394238 25 O -0.426621 -0.333420 26 O -0.405897 -0.387242 27 O -0.375554 -0.363656 28 O -0.350529 -0.278926 29 O -0.314148 -0.337420 30 V -0.032863 -0.297194 31 V -0.015016 -0.161474 32 V 0.014978 -0.156356 33 V 0.024355 -0.268716 34 V 0.047546 -0.207652 35 V 0.079108 -0.202501 36 V 0.097069 -0.079945 37 V 0.130780 -0.220407 38 V 0.134648 -0.223524 39 V 0.148242 -0.239213 40 V 0.163232 -0.183424 41 V 0.169333 -0.213322 42 V 0.184619 -0.243096 43 V 0.193208 -0.210278 44 V 0.202719 -0.185518 45 V 0.207495 -0.241325 46 V 0.209041 -0.240922 47 V 0.211130 -0.227796 48 V 0.215964 -0.239377 49 V 0.219396 -0.240670 50 V 0.221910 -0.234902 51 V 0.226226 -0.247094 52 V 0.233675 -0.249043 53 V 0.269981 -0.070481 54 V 0.280109 -0.125985 55 V 0.285795 -0.105894 56 V 0.291403 -0.109241 57 V 0.322468 -0.042690 Total kinetic energy from orbitals=-3.449014755836D+01 Exact polarizability: 120.754 -11.410 119.321 -18.429 3.484 76.838 Approx polarizability: 95.264 -15.572 98.081 -20.917 3.371 65.966 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 --- -453.4375 -2.2181 -1.5012 -0.4701 0.2011 0.2646 Low frequencies --- 0.5960 57.3849 91.8828 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2342669 41.3907152 34.4027755 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 -- -453.4375 57.3849 91.8828 Red. masses -- 9.1960 3.7856 7.4141 Frc consts -- 1.1140 0.0073 0.0369 IR Inten -- 35.5135 0.1065 6.8368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.14 -0.02 0.25 0.25 -0.04 0.13 2 6 0.01 -0.02 0.02 0.02 0.01 0.06 0.10 0.02 -0.01 3 6 0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 -0.01 0.01 4 6 0.00 0.02 -0.02 -0.16 0.07 -0.27 0.06 -0.09 0.06 5 1 0.11 0.04 0.14 -0.07 0.05 -0.09 0.06 0.15 -0.15 6 1 0.01 -0.01 0.01 0.18 -0.04 0.32 0.32 -0.02 0.13 7 6 0.20 0.01 0.32 -0.04 0.04 -0.03 0.03 0.11 -0.11 8 6 0.35 -0.17 0.37 0.02 0.01 0.08 -0.03 0.05 -0.01 9 1 0.04 0.02 0.03 -0.21 0.08 -0.34 0.01 -0.12 0.08 10 6 0.07 -0.05 -0.04 0.02 0.04 0.08 -0.10 0.11 -0.06 11 6 0.00 0.08 0.01 -0.03 0.06 0.01 -0.06 0.15 -0.10 12 1 0.28 -0.10 0.24 0.05 -0.03 0.14 -0.07 0.03 0.00 13 1 -0.24 0.03 -0.12 0.06 0.05 0.14 -0.18 0.14 -0.07 14 1 -0.19 -0.05 -0.16 -0.06 0.08 -0.02 -0.10 0.20 -0.13 15 1 -0.05 0.00 -0.08 0.20 -0.03 0.35 0.33 -0.12 0.24 16 1 -0.08 0.05 -0.14 -0.22 0.09 -0.40 0.11 -0.13 0.07 17 16 -0.09 -0.04 -0.11 0.02 -0.05 -0.04 -0.11 0.01 0.00 18 8 -0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 0.16 -0.13 19 8 -0.02 0.04 -0.02 0.01 0.01 -0.08 -0.09 -0.41 0.20 4 5 6 A A A Frequencies -- 145.7807 175.7894 223.0529 Red. masses -- 6.3131 10.7338 5.6746 Frc consts -- 0.0790 0.1954 0.1663 IR Inten -- 4.2279 6.3208 16.4674 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 0.17 -0.10 0.05 0.01 0.05 0.07 0.00 2 6 0.04 0.03 -0.05 -0.06 0.03 0.00 0.04 0.09 0.09 3 6 0.06 0.04 -0.05 -0.04 0.02 0.03 -0.10 0.08 -0.03 4 6 0.19 0.03 0.18 -0.05 0.07 0.01 -0.06 0.01 0.06 5 1 -0.07 0.01 -0.19 -0.16 0.02 -0.15 0.23 0.07 0.35 6 1 0.16 -0.01 0.23 -0.16 0.04 -0.02 0.18 0.07 0.11 7 6 -0.01 0.01 -0.14 -0.11 0.02 -0.10 0.19 0.08 0.29 8 6 0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 0.11 -0.16 9 1 0.26 0.03 0.25 0.00 0.08 0.02 -0.14 0.01 -0.01 10 6 0.13 0.02 -0.05 -0.14 0.01 -0.06 -0.12 0.06 -0.10 11 6 0.07 0.01 -0.09 -0.20 0.02 -0.14 0.10 0.05 0.13 12 1 0.06 0.05 -0.13 0.10 -0.03 0.11 -0.21 0.13 -0.20 13 1 0.19 0.01 -0.01 -0.19 0.02 -0.09 -0.21 0.07 -0.20 14 1 0.08 0.00 -0.08 -0.33 0.04 -0.25 0.19 0.02 0.21 15 1 0.23 0.01 0.30 -0.08 0.08 0.06 -0.06 0.05 -0.19 16 1 0.24 0.02 0.33 -0.09 0.10 -0.01 0.06 -0.06 0.22 17 16 -0.14 -0.10 -0.02 0.13 -0.07 -0.12 0.04 -0.11 -0.05 18 8 -0.23 -0.17 0.06 -0.03 -0.16 -0.14 -0.06 -0.16 -0.08 19 8 -0.09 0.22 0.04 0.34 0.12 0.55 0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7612 307.3413 329.2974 Red. masses -- 4.4656 12.7274 2.6943 Frc consts -- 0.1803 0.7083 0.1721 IR Inten -- 0.1906 57.4105 7.4903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.11 0.06 -0.04 -0.05 -0.14 0.17 0.10 2 6 -0.10 0.00 -0.07 0.00 0.00 -0.01 0.07 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 -0.04 -0.10 0.08 0.04 0.16 0.05 0.01 -0.24 -0.05 5 1 -0.15 -0.04 -0.09 0.06 -0.01 0.08 0.05 0.00 -0.01 6 1 -0.06 -0.05 0.23 0.15 -0.01 -0.03 -0.37 0.05 0.18 7 6 -0.07 -0.03 -0.03 0.01 0.00 -0.01 0.04 0.00 -0.02 8 6 -0.07 -0.01 -0.01 0.05 -0.05 0.02 0.04 0.04 0.01 9 1 -0.05 -0.15 0.18 0.20 0.23 0.03 -0.22 -0.36 0.03 10 6 0.19 -0.01 0.17 0.01 -0.04 -0.03 0.00 0.01 -0.04 11 6 0.19 -0.01 0.17 -0.06 -0.03 -0.09 -0.02 0.01 -0.05 12 1 -0.18 0.00 -0.06 0.05 -0.03 -0.02 0.06 0.03 0.01 13 1 0.36 -0.02 0.34 -0.05 -0.04 -0.07 -0.04 0.01 -0.08 14 1 0.37 -0.01 0.33 -0.17 -0.05 -0.19 -0.07 0.02 -0.10 15 1 -0.03 0.05 0.17 0.04 -0.10 -0.10 -0.15 0.43 0.15 16 1 0.02 -0.15 0.10 -0.06 0.27 0.15 0.18 -0.42 -0.17 17 16 0.01 0.08 -0.14 0.18 0.30 -0.02 0.03 0.01 0.04 18 8 -0.03 0.05 -0.11 -0.49 -0.25 0.21 -0.06 -0.03 0.01 19 8 0.05 -0.06 0.06 0.05 -0.35 -0.06 0.00 -0.03 -0.02 10 11 12 A A A Frequencies -- 340.1576 402.0474 429.1236 Red. masses -- 11.7709 2.5724 3.0364 Frc consts -- 0.8025 0.2450 0.3294 IR Inten -- 82.0567 0.1825 7.8703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 2 6 0.15 -0.03 0.21 -0.04 0.12 0.08 0.11 -0.04 0.19 3 6 0.16 0.00 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 4 6 0.02 -0.05 -0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 5 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 6 1 -0.13 0.04 -0.19 0.35 0.13 -0.16 -0.27 0.08 -0.50 7 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 8 6 -0.01 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 9 1 -0.19 -0.04 -0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 10 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.03 0.03 11 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 12 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 13 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 14 1 -0.17 -0.11 -0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 15 1 -0.09 0.06 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 16 1 0.12 -0.13 -0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 17 16 -0.19 0.09 -0.37 0.01 -0.01 0.02 0.00 0.00 0.01 18 8 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 19 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9068 492.4378 550.1904 Red. masses -- 2.7983 3.6328 3.5548 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3015 3.6330 2.4775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 2 6 0.03 -0.13 0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 3 6 0.03 -0.05 -0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 4 6 0.10 0.01 -0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 5 1 0.10 0.09 0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 6 1 -0.07 -0.15 0.20 -0.16 0.05 0.11 -0.26 -0.01 -0.26 7 6 0.03 0.03 0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 8 6 -0.06 0.04 -0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 9 1 0.10 0.09 -0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 10 6 0.13 0.12 0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 11 6 -0.17 0.06 -0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 12 1 -0.16 -0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 13 1 0.40 0.08 0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 14 1 -0.41 0.01 -0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 15 1 -0.23 0.05 -0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 16 1 0.17 0.02 0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 17 16 0.00 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 18 8 -0.01 0.00 -0.04 0.02 0.02 -0.03 0.04 0.02 0.10 19 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 16 17 18 A A A Frequencies -- 599.2492 604.6228 721.5817 Red. masses -- 1.1493 1.4052 3.4746 Frc consts -- 0.2432 0.3027 1.0659 IR Inten -- 6.5080 4.0105 4.1208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.03 -0.03 2 6 -0.02 0.00 -0.04 0.02 -0.02 0.08 0.18 -0.03 0.26 3 6 0.01 -0.01 0.00 0.02 -0.04 0.09 -0.16 0.05 -0.26 4 6 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.04 5 1 0.12 0.00 0.14 -0.08 0.06 -0.08 -0.23 -0.03 -0.33 6 1 -0.30 0.08 -0.45 0.12 -0.06 0.24 -0.21 0.10 -0.39 7 6 0.04 0.00 0.06 -0.02 0.06 0.00 -0.03 -0.05 -0.06 8 6 -0.04 0.02 -0.03 -0.01 -0.03 -0.06 0.05 -0.05 0.01 9 1 0.18 -0.06 0.30 0.22 -0.11 0.47 0.21 -0.08 0.41 10 6 0.03 0.00 0.02 0.05 0.03 -0.03 -0.03 0.04 -0.05 11 6 -0.04 -0.01 -0.02 0.04 0.03 -0.04 0.00 0.00 0.07 12 1 -0.08 0.03 -0.06 -0.10 0.02 -0.16 0.25 -0.17 0.26 13 1 0.11 -0.02 0.07 0.03 0.05 0.01 -0.06 0.04 -0.08 14 1 -0.09 -0.02 -0.07 0.01 -0.02 -0.06 0.04 0.00 0.10 15 1 0.31 -0.08 0.51 -0.22 0.04 -0.30 0.04 0.01 0.02 16 1 -0.16 0.08 -0.30 -0.32 0.12 -0.54 -0.07 0.03 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7432 824.2776 840.9441 Red. masses -- 1.3365 5.2223 3.0409 Frc consts -- 0.4837 2.0905 1.2670 IR Inten -- 115.6888 0.1226 1.2002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.09 0.08 -0.04 0.04 0.18 0.01 2 6 0.01 -0.01 0.02 0.04 0.04 -0.15 -0.02 0.15 0.03 3 6 0.01 0.01 0.02 -0.04 -0.08 0.15 0.09 -0.11 -0.05 4 6 0.00 0.00 0.01 -0.14 -0.02 0.06 0.13 -0.07 -0.09 5 1 0.31 0.01 0.36 0.03 -0.12 -0.25 -0.31 -0.02 0.04 6 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 0.33 0.33 -0.12 7 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 -0.12 0.06 0.09 8 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 -0.04 -0.18 -0.03 9 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 0.40 0.10 -0.21 10 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 -0.05 -0.02 -0.01 11 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 -0.06 -0.02 0.04 12 1 0.40 -0.14 0.34 0.16 -0.19 0.04 -0.21 -0.22 -0.02 13 1 0.41 -0.04 0.31 0.25 0.16 -0.19 0.14 0.01 0.29 14 1 0.32 0.04 0.28 -0.27 -0.14 0.14 0.07 -0.14 0.16 15 1 -0.04 0.01 -0.05 0.11 0.30 0.06 0.06 -0.08 -0.05 16 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 -0.01 0.10 0.02 17 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 0.03 -0.07 -0.06 0.00 0.01 0.02 -0.01 0.01 0.00 19 8 -0.05 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5732 920.2207 945.9335 Red. masses -- 2.6212 1.4090 1.5571 Frc consts -- 1.1517 0.7030 0.8209 IR Inten -- 4.6651 4.4282 7.6724 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.01 0.02 0.01 -0.02 0.01 0.02 2 6 -0.01 0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 3 6 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 4 6 0.01 -0.02 -0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 5 1 0.05 -0.01 0.18 0.47 -0.01 0.55 0.16 -0.01 0.05 6 1 0.05 0.06 -0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 7 6 -0.02 0.02 0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 8 6 0.01 -0.04 -0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 9 1 0.07 0.02 -0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 10 6 0.09 0.02 0.08 0.08 0.03 0.04 -0.02 0.02 0.01 11 6 0.05 -0.01 0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 12 1 0.04 -0.12 0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 13 1 -0.62 0.09 -0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 14 1 -0.34 -0.07 -0.31 0.27 0.01 0.27 -0.03 0.10 0.02 15 1 0.02 -0.04 0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 16 1 -0.02 0.02 0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 17 16 -0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.11 -0.18 -0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 19 8 -0.14 0.03 0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0947 981.7890 988.0770 Red. masses -- 1.5577 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4858 13.3720 44.1582 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 -0.08 -0.04 0.01 0.01 -0.02 0.01 0.00 2 6 0.04 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 3 6 0.00 0.01 -0.01 -0.02 0.01 -0.01 0.02 -0.01 0.02 4 6 0.02 0.04 0.00 -0.03 -0.03 0.00 0.02 0.03 0.00 5 1 -0.19 0.03 0.00 -0.20 0.04 -0.41 -0.20 0.01 -0.28 6 1 -0.42 -0.31 0.19 0.12 0.06 -0.01 0.10 0.03 0.04 7 6 -0.09 0.07 0.07 0.09 -0.01 0.04 0.05 0.00 0.04 8 6 0.01 -0.02 0.02 0.08 0.02 0.05 -0.09 0.00 -0.06 9 1 -0.12 -0.06 0.07 0.08 0.03 -0.01 -0.12 -0.04 0.01 10 6 0.01 -0.03 0.02 0.00 0.00 -0.01 0.09 -0.01 0.07 11 6 -0.05 -0.02 -0.01 -0.09 0.01 -0.07 -0.08 -0.01 -0.08 12 1 -0.14 0.03 -0.12 -0.35 0.21 -0.41 0.37 -0.20 0.41 13 1 -0.05 -0.03 -0.03 0.09 -0.03 0.00 -0.36 0.04 -0.25 14 1 0.16 -0.15 0.19 0.39 0.10 0.36 0.35 0.03 0.31 15 1 0.07 0.65 0.07 0.03 -0.20 0.06 0.03 -0.09 0.05 16 1 0.14 -0.10 -0.06 -0.08 0.06 0.15 0.09 -0.07 -0.14 17 16 0.00 0.01 0.00 0.01 0.03 0.00 -0.01 0.00 0.00 18 8 0.01 -0.02 -0.01 0.05 -0.07 -0.01 -0.02 0.03 0.00 19 8 -0.02 0.00 0.01 -0.07 0.01 0.02 0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0088 1039.1538 1137.3078 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1192 115.9674 13.2753 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 2 6 -0.03 0.01 -0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 3 6 0.01 -0.01 0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 4 6 -0.02 0.01 -0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 5 1 -0.06 0.00 -0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 6 1 -0.33 0.11 -0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 7 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.07 0.00 8 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 9 1 0.09 -0.04 0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 11 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.04 0.10 12 1 0.03 0.00 0.01 -0.06 0.01 -0.03 0.48 0.25 -0.33 13 1 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.07 -0.22 -0.16 14 1 0.03 0.01 0.03 0.01 0.00 0.01 -0.10 0.14 0.06 15 1 -0.34 0.08 -0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 16 1 0.10 -0.04 0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7227 1160.5851 1182.5670 Red. masses -- 1.4846 11.2014 1.0783 Frc consts -- 1.1502 8.8895 0.8885 IR Inten -- 40.8241 201.0496 2.6765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 2 6 0.07 -0.03 -0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 3 6 -0.02 -0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 4 6 -0.01 0.05 0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 5 1 0.15 0.18 -0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 6 1 0.16 0.13 -0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 7 6 -0.04 0.06 0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 8 6 -0.01 0.07 0.05 -0.09 0.00 -0.05 0.02 -0.01 -0.02 9 1 -0.20 -0.07 0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 10 6 0.01 0.00 -0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 11 6 0.01 -0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 12 1 -0.30 -0.16 0.28 0.33 0.07 0.00 -0.15 -0.14 0.11 13 1 0.33 -0.28 -0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 14 1 0.01 -0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 15 1 0.00 -0.09 -0.01 0.00 0.01 0.00 0.00 0.05 0.01 16 1 0.08 -0.06 -0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 17 16 0.02 -0.01 -0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 18 8 0.00 0.01 0.01 -0.11 0.21 0.08 0.00 0.00 0.00 19 8 -0.04 0.00 0.01 -0.53 0.05 0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5164 1305.5590 1328.9150 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.2999 15.3202 17.5539 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.02 0.01 0.00 -0.01 0.00 -0.03 0.00 2 6 -0.08 0.04 0.05 -0.02 0.04 0.02 -0.07 0.01 0.04 3 6 0.03 0.12 0.02 -0.01 0.06 0.01 -0.04 -0.07 0.01 4 6 0.00 -0.04 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.02 5 1 0.47 0.33 -0.39 -0.11 -0.12 0.10 0.12 0.05 -0.10 6 1 -0.11 -0.09 0.05 -0.33 -0.20 0.17 0.32 0.18 -0.17 7 6 0.02 -0.02 -0.01 0.07 0.01 -0.05 0.02 -0.04 0.00 8 6 0.01 -0.03 -0.02 -0.05 -0.08 0.03 -0.01 0.02 0.03 9 1 0.14 0.05 -0.05 0.32 0.18 -0.13 0.36 0.22 -0.14 10 6 0.00 -0.02 -0.01 -0.02 0.04 0.04 0.00 0.04 -0.01 11 6 0.01 -0.02 0.00 -0.01 0.05 0.00 0.02 -0.01 -0.03 12 1 -0.43 -0.35 0.32 0.11 0.07 -0.12 0.10 0.11 -0.07 13 1 -0.02 -0.01 0.02 0.21 -0.21 -0.32 0.03 0.01 -0.03 14 1 0.01 -0.05 0.00 0.02 -0.43 0.02 0.03 -0.01 -0.03 15 1 0.00 0.10 0.02 0.00 -0.34 -0.06 -0.02 0.50 0.10 16 1 -0.07 0.06 0.05 0.18 -0.19 -0.13 0.33 -0.35 -0.25 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2639 1371.2658 1435.2540 Red. masses -- 1.3859 2.4109 4.2101 Frc consts -- 1.4755 2.6710 5.1098 IR Inten -- 5.1359 31.9770 6.5387 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.00 -0.06 -0.05 0.03 0.01 0.03 0.00 2 6 0.06 0.01 -0.03 0.15 -0.13 -0.11 0.11 -0.06 -0.07 3 6 -0.04 -0.06 0.01 0.02 0.22 0.04 0.03 0.13 0.01 4 6 -0.05 0.02 0.03 -0.07 -0.03 0.03 0.01 -0.01 -0.01 5 1 0.09 0.10 -0.07 -0.33 -0.18 0.24 0.26 0.19 -0.27 6 1 -0.32 -0.15 0.17 0.39 0.19 -0.19 -0.01 0.00 0.01 7 6 -0.06 0.00 0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 8 6 0.04 0.07 -0.01 0.01 -0.05 -0.04 -0.16 -0.13 0.15 9 1 0.31 0.21 -0.12 0.37 0.24 -0.13 0.00 0.00 0.00 10 6 0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 11 6 0.00 -0.04 0.01 -0.03 0.02 0.04 0.13 -0.12 -0.16 12 1 -0.12 -0.06 0.11 -0.28 -0.24 0.18 0.19 0.21 -0.19 13 1 -0.15 0.15 0.22 -0.02 -0.04 0.01 0.24 -0.04 -0.32 14 1 -0.02 0.29 0.00 -0.03 0.03 0.03 0.08 0.44 -0.14 15 1 0.03 -0.45 -0.10 -0.04 0.18 0.05 0.03 -0.12 -0.04 16 1 0.27 -0.31 -0.21 0.08 -0.14 -0.07 -0.05 0.08 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1500.0090 1604.9782 1763.8561 Red. masses -- 10.2225 8.7254 9.9427 Frc consts -- 13.5518 13.2426 18.2255 IR Inten -- 258.5484 48.7738 7.7337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.04 -0.06 0.01 -0.23 -0.43 0.06 2 6 0.00 -0.04 -0.03 -0.03 0.03 0.02 0.27 0.57 -0.07 3 6 -0.03 -0.01 0.00 -0.01 0.04 0.01 0.26 -0.10 -0.16 4 6 -0.03 0.00 0.02 0.06 0.00 -0.03 -0.21 0.03 0.11 5 1 -0.02 0.20 -0.17 -0.12 0.08 0.08 0.09 0.08 -0.06 6 1 0.02 0.03 -0.03 0.03 -0.02 -0.02 0.08 -0.23 -0.09 7 6 0.11 0.29 -0.03 0.18 0.34 -0.19 -0.05 -0.02 0.04 8 6 0.28 -0.02 -0.22 -0.26 -0.06 0.29 0.00 -0.02 0.00 9 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 -0.07 0.09 0.05 10 6 -0.29 0.28 0.39 0.23 0.04 -0.31 -0.02 0.01 0.02 11 6 0.04 -0.52 -0.01 -0.11 -0.39 0.17 -0.01 -0.02 0.00 12 1 0.12 -0.01 -0.23 0.04 0.18 0.02 0.06 0.00 -0.04 13 1 -0.10 -0.01 -0.01 -0.09 0.28 0.18 0.00 -0.01 0.01 14 1 -0.06 -0.09 -0.05 -0.12 0.30 0.09 0.00 0.01 0.03 15 1 -0.01 -0.05 0.02 -0.05 0.03 0.03 -0.22 -0.01 0.13 16 1 0.02 -0.04 -0.02 0.02 0.05 0.02 -0.07 -0.10 0.02 17 16 0.01 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.08 0.08 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2110 2723.4211 2729.5737 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0622 4.7830 4.8046 IR Inten -- 6.9918 37.0952 41.5820 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.21 -0.04 0.01 0.00 0.00 -0.06 0.04 0.05 2 6 -0.19 -0.23 0.08 0.00 0.00 0.00 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 -0.44 0.05 0.24 -0.02 -0.08 -0.01 0.00 -0.01 0.00 5 1 -0.05 0.00 0.03 0.01 -0.02 -0.01 -0.06 0.14 0.05 6 1 -0.08 0.09 0.07 -0.02 0.06 0.02 0.19 -0.60 -0.23 7 6 0.03 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 8 6 -0.05 -0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 9 1 -0.07 0.24 0.09 -0.26 0.56 0.26 -0.03 0.06 0.03 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.05 -0.03 0.03 -0.13 -0.09 0.00 0.01 0.00 13 1 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 14 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.05 15 1 0.11 0.01 -0.07 -0.06 -0.01 0.04 0.61 0.12 -0.35 16 1 -0.16 -0.22 0.04 0.48 0.51 -0.13 0.05 0.05 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1272 2739.2899 2750.1065 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7347 4.7331 4.7824 IR Inten -- 101.5639 34.8894 135.0860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 0.12 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 6 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 7 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 8 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 12 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 13 1 -0.06 -0.14 0.06 0.04 0.08 -0.04 0.07 0.18 -0.07 14 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 15 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 16 1 0.09 0.10 -0.03 0.01 0.01 0.00 -0.01 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2562 2780.3015 2790.1359 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8554 4.8043 4.8355 IR Inten -- 205.4831 217.5333 151.8194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.05 0.01 2 6 0.00 0.00 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 -0.01 0.00 0.00 0.05 -0.01 -0.03 -0.02 0.00 0.01 5 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 6 1 -0.01 0.02 0.01 -0.10 0.26 0.11 -0.22 0.58 0.25 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.09 -0.04 -0.22 0.58 0.24 0.10 -0.25 -0.11 10 6 -0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 11 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.12 0.08 -0.01 0.04 0.02 0.01 -0.03 -0.02 13 1 0.34 0.82 -0.33 0.04 0.09 -0.04 -0.02 -0.06 0.02 14 1 0.13 0.00 -0.15 0.01 0.00 -0.01 -0.03 0.00 0.03 15 1 0.03 0.00 -0.02 0.23 0.03 -0.14 0.53 0.06 -0.32 16 1 0.06 0.08 -0.02 -0.39 -0.46 0.10 0.17 0.20 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.589061915.590152101.17948 X 0.99861 0.02359 -0.04717 Y -0.02257 0.99950 0.02197 Z 0.04766 -0.02087 0.99865 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55905 0.94213 0.85892 1 imaginary frequencies ignored. Zero-point vibrational energy 344899.2 (Joules/Mol) 82.43289 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.56 132.20 209.75 252.92 320.92 (Kelvin) 376.62 442.20 473.78 489.41 578.46 617.41 654.51 708.51 791.60 862.18 869.92 1038.19 1127.63 1185.95 1209.93 1242.49 1323.99 1360.99 1366.97 1412.57 1421.62 1476.20 1495.11 1636.33 1649.88 1669.82 1701.45 1790.58 1878.41 1912.01 1934.09 1972.94 2065.01 2158.18 2309.20 2537.79 2544.06 3918.39 3927.24 3936.67 3941.22 3956.78 3984.34 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148975 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 98.719 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 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.620 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.373 Vibration 5 0.649 1.806 1.934 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 1.211 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 -43.986393 -101.282412 Total V=0 0.273693D+17 16.437264 37.848199 Vib (Bot) 0.155986D-57 -57.806913 -133.105337 Vib (Bot) 1 0.359963D+01 0.556258 1.280830 Vib (Bot) 2 0.223695D+01 0.349656 0.805113 Vib (Bot) 3 0.139259D+01 0.143823 0.331165 Vib (Bot) 4 0.114421D+01 0.058505 0.134712 Vib (Bot) 5 0.885661D+00 -0.052733 -0.121421 Vib (Bot) 6 0.741374D+00 -0.129962 -0.299249 Vib (Bot) 7 0.616200D+00 -0.210278 -0.484184 Vib (Bot) 8 0.567654D+00 -0.245916 -0.566243 Vib (Bot) 9 0.545825D+00 -0.262947 -0.605457 Vib (Bot) 10 0.442656D+00 -0.353933 -0.814961 Vib (Bot) 11 0.406311D+00 -0.391141 -0.900635 Vib (Bot) 12 0.375467D+00 -0.425428 -0.979584 Vib (Bot) 13 0.335987D+00 -0.473677 -1.090682 Vib (Bot) 14 0.285181D+00 -0.544879 -1.254631 Vib (Bot) 15 0.249370D+00 -0.603155 -1.388816 Vib (Bot) 16 0.245789D+00 -0.609438 -1.403284 Vib (V=0) 0.413755D+03 2.616743 6.025274 Vib (V=0) 1 0.413419D+01 0.616390 1.419291 Vib (V=0) 2 0.279215D+01 0.445938 1.026811 Vib (V=0) 3 0.197963D+01 0.296584 0.682910 Vib (V=0) 4 0.174868D+01 0.242711 0.558863 Vib (V=0) 5 0.151705D+01 0.181000 0.416769 Vib (V=0) 6 0.139422D+01 0.144332 0.332338 Vib (V=0) 7 0.129354D+01 0.111779 0.257381 Vib (V=0) 8 0.125646D+01 0.099149 0.228298 Vib (V=0) 9 0.124022D+01 0.093499 0.215288 Vib (V=0) 10 0.116779D+01 0.067365 0.155114 Vib (V=0) 11 0.114427D+01 0.058530 0.134770 Vib (V=0) 12 0.112528D+01 0.051261 0.118032 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 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 0.772692D+06 5.888006 13.557636 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001508 -0.000001940 -0.000000736 2 6 0.000013065 0.000002390 -0.000012228 3 6 -0.000013369 -0.000005568 0.000012285 4 6 -0.000000514 0.000000835 -0.000002786 5 1 0.000005396 0.000007576 0.000011092 6 1 -0.000000134 0.000000456 0.000000004 7 6 -0.000017978 0.000035572 -0.000004111 8 6 0.000015632 -0.000002020 -0.000001189 9 1 0.000000053 -0.000000040 -0.000000180 10 6 0.000005217 0.000009367 0.000003535 11 6 -0.000003470 -0.000048569 0.000025297 12 1 -0.000005266 0.000007902 -0.000002246 13 1 -0.000004156 -0.000000639 -0.000002333 14 1 -0.000001221 -0.000001556 0.000000295 15 1 0.000000250 0.000000112 -0.000000369 16 1 0.000000024 -0.000000061 -0.000000255 17 16 0.000001536 0.000016480 -0.000051777 18 8 0.000000623 -0.000020742 0.000004841 19 8 0.000005822 0.000000445 0.000020860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051777 RMS 0.000013183 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045104 RMS 0.000012534 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 --- -0.06417 0.00216 0.01086 0.01139 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 --- 0.06070 0.07778 0.07986 0.08517 0.08589 Eigenvalues --- 0.09254 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14867 0.16120 Eigenvalues --- 0.18473 0.22916 0.25904 0.26378 0.26833 Eigenvalues --- 0.26938 0.27184 0.27651 0.27936 0.28115 Eigenvalues --- 0.28708 0.36839 0.37732 0.39065 0.45015 Eigenvalues --- 0.49936 0.53993 0.61816 0.75673 0.76880 Eigenvalues --- 0.83765 Eigenvectors required to have negative eigenvalues: R14 R18 D23 D12 D24 1 -0.77747 0.21970 -0.18902 0.18255 -0.16067 R15 R11 D27 R12 D17 1 -0.15874 0.15184 0.14974 0.14616 -0.14250 Angle between quadratic step and forces= 57.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022739 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R2 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R3 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R4 2.81185 0.00001 0.00000 -0.00001 -0.00001 2.81185 R5 2.79268 0.00002 0.00000 0.00002 0.00002 2.79270 R6 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R7 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R8 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R9 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R10 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R11 2.62292 0.00004 0.00000 0.00008 0.00008 2.62300 R12 2.62392 0.00001 0.00000 0.00001 0.00001 2.62393 R13 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R14 3.67326 0.00001 0.00000 -0.00021 -0.00021 3.67305 R15 2.66846 -0.00001 0.00000 -0.00003 -0.00003 2.66843 R16 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R17 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R18 2.78067 0.00000 0.00000 0.00006 0.00006 2.78073 R19 2.70169 0.00000 0.00000 0.00002 0.00002 2.70171 A1 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A2 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A3 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A4 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A5 2.11989 0.00000 0.00000 0.00002 0.00002 2.11991 A6 2.01074 0.00001 0.00000 -0.00001 -0.00001 2.01072 A7 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16491 A8 2.01233 0.00000 0.00000 0.00004 0.00004 2.01237 A9 2.10578 0.00000 0.00000 -0.00002 -0.00002 2.10576 A10 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A11 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A12 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A13 2.03309 0.00001 0.00000 0.00000 0.00000 2.03309 A14 2.09839 -0.00002 0.00000 -0.00001 -0.00001 2.09838 A15 2.09271 0.00001 0.00000 -0.00002 -0.00002 2.09269 A16 2.08772 -0.00001 0.00000 -0.00002 -0.00002 2.08770 A17 2.04568 0.00001 0.00000 0.00001 0.00001 2.04569 A18 1.58660 -0.00001 0.00000 0.00012 0.00012 1.58672 A19 2.11554 -0.00001 0.00000 0.00003 0.00003 2.11557 A20 1.70023 0.00004 0.00000 0.00001 0.00001 1.70025 A21 1.66710 -0.00002 0.00000 -0.00019 -0.00019 1.66690 A22 2.06051 0.00002 0.00000 0.00002 0.00002 2.06052 A23 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A24 2.09726 -0.00001 0.00000 -0.00001 -0.00001 2.09725 A25 2.09100 -0.00001 0.00000 0.00001 0.00001 2.09101 A26 2.10144 0.00000 0.00000 -0.00002 -0.00002 2.10142 A27 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A28 2.24490 0.00001 0.00000 -0.00004 -0.00004 2.24486 A29 2.08077 0.00002 0.00000 0.00000 0.00000 2.08077 D1 -3.12881 0.00000 0.00000 -0.00001 -0.00001 -3.12882 D2 0.00736 0.00000 0.00000 0.00004 0.00004 0.00740 D3 -0.00050 0.00000 0.00000 -0.00001 -0.00001 -0.00051 D4 3.13567 0.00000 0.00000 0.00004 0.00004 3.13571 D5 0.08587 0.00000 0.00000 0.00004 0.00004 0.08592 D6 -3.07371 0.00000 0.00000 0.00014 0.00014 -3.07357 D7 -3.05060 0.00001 0.00000 -0.00001 -0.00001 -3.05061 D8 0.07300 0.00001 0.00000 0.00009 0.00009 0.07309 D9 0.05540 0.00000 0.00000 -0.00025 -0.00025 0.05515 D10 -2.72373 0.00000 0.00000 -0.00015 -0.00015 -2.72388 D11 -3.09120 -0.00001 0.00000 -0.00020 -0.00020 -3.09140 D12 0.41285 -0.00001 0.00000 -0.00010 -0.00010 0.41275 D13 -3.13335 0.00000 0.00000 0.00004 0.00004 -3.13331 D14 0.01134 0.00000 0.00000 0.00006 0.00006 0.01140 D15 0.02715 0.00000 0.00000 -0.00006 -0.00006 0.02709 D16 -3.11135 0.00000 0.00000 -0.00004 -0.00004 -3.11138 D17 -0.53466 0.00000 0.00000 -0.00003 -0.00003 -0.53469 D18 2.88160 0.00000 0.00000 -0.00011 -0.00011 2.88149 D19 1.19428 0.00003 0.00000 0.00005 0.00005 1.19433 D20 2.58961 0.00000 0.00000 0.00006 0.00006 2.58967 D21 -0.27732 0.00000 0.00000 -0.00002 -0.00002 -0.27734 D22 -1.96464 0.00003 0.00000 0.00014 0.00014 -1.96450 D23 -0.46928 0.00000 0.00000 0.00004 0.00004 -0.46924 D24 2.80831 0.00000 0.00000 0.00008 0.00008 2.80839 D25 3.04712 0.00001 0.00000 0.00014 0.00014 3.04726 D26 0.04152 0.00001 0.00000 0.00018 0.00018 0.04170 D27 0.51192 0.00000 0.00000 -0.00003 -0.00003 0.51189 D28 -2.78763 0.00000 0.00000 -0.00014 -0.00014 -2.78777 D29 -2.91558 0.00000 0.00000 0.00005 0.00005 -2.91553 D30 0.06805 0.00000 0.00000 -0.00007 -0.00007 0.06798 D31 -1.15134 -0.00001 0.00000 -0.00017 -0.00017 -1.15151 D32 1.83229 0.00000 0.00000 -0.00028 -0.00028 1.83201 D33 -1.19744 0.00004 0.00000 0.00061 0.00061 -1.19683 D34 0.89753 0.00003 0.00000 0.00061 0.00061 0.89814 D35 3.03588 0.00002 0.00000 0.00060 0.00060 3.03648 D36 -0.00408 0.00001 0.00000 0.00002 0.00002 -0.00406 D37 3.00298 0.00001 0.00000 -0.00002 -0.00002 3.00296 D38 -2.98933 0.00000 0.00000 0.00013 0.00013 -2.98920 D39 0.01773 0.00000 0.00000 0.00009 0.00009 0.01782 D40 -1.85608 0.00005 0.00000 0.00021 0.00021 -1.85587 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000991 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-4.150263D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0793 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0793 -DE/DX = 0.0 ! ! R4 R(2,3) 1.488 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3399 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4885 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0808 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0812 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,11) 1.388 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3885 -DE/DX = 0.0 ! ! R13 R(8,12) 1.0915 -DE/DX = 0.0 ! ! R14 R(8,18) 1.9438 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4121 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0854 -DE/DX = 0.0 ! ! R17 R(11,14) 1.092 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4103 -DE/DX = 0.0 ! ! A2 A(2,1,15) 123.6744 -DE/DX = 0.0 ! ! A3 A(6,1,15) 112.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3316 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.4609 -DE/DX = 0.0 ! ! A6 A(3,2,7) 115.2068 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.0412 -DE/DX = 0.0 ! ! A8 A(2,3,8) 115.2982 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.6526 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.4456 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.517 -DE/DX = 0.0 ! ! A12 A(9,4,16) 113.0373 -DE/DX = 0.0 ! ! A13 A(2,7,5) 116.4877 -DE/DX = 0.0 ! ! A14 A(2,7,11) 120.2287 -DE/DX = 0.0 ! ! A15 A(5,7,11) 119.9034 -DE/DX = 0.0 ! ! A16 A(3,8,10) 119.6178 -DE/DX = 0.0 ! ! A17 A(3,8,12) 117.2088 -DE/DX = 0.0 ! ! A18 A(3,8,18) 90.9056 -DE/DX = 0.0 ! ! A19 A(10,8,12) 121.2114 -DE/DX = 0.0 ! ! A20 A(10,8,18) 97.4162 -DE/DX = 0.0 ! ! A21 A(12,8,18) 95.5177 -DE/DX = 0.0 ! ! A22 A(8,10,11) 118.0584 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.1524 -DE/DX = 0.0 ! ! A24 A(11,10,13) 120.1641 -DE/DX = 0.0 ! ! A25 A(7,11,10) 119.8055 -DE/DX = 0.0 ! ! A26 A(7,11,14) 120.4035 -DE/DX = 0.0 ! ! A27 A(10,11,14) 119.3358 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6232 -DE/DX = 0.0 ! ! A29 A(8,18,17) 119.2194 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.2675 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.4216 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -0.0287 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 179.6604 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 4.9202 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -176.1105 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -174.7867 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 4.1826 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 3.1743 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -156.0585 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -177.1128 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 23.6544 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -179.5276 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 0.6498 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) 1.5556 -DE/DX = 0.0 ! ! D16 D(8,3,4,16) -178.267 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) -30.6336 -DE/DX = 0.0 ! ! D18 D(2,3,8,12) 165.1033 -DE/DX = 0.0 ! ! D19 D(2,3,8,18) 68.4271 -DE/DX = 0.0 ! ! D20 D(4,3,8,10) 148.3736 -DE/DX = 0.0 ! ! D21 D(4,3,8,12) -15.8895 -DE/DX = 0.0 ! ! D22 D(4,3,8,18) -112.5657 -DE/DX = 0.0 ! ! D23 D(2,7,11,10) -26.8876 -DE/DX = 0.0 ! ! D24 D(2,7,11,14) 160.9043 -DE/DX = 0.0 ! ! D25 D(5,7,11,10) 174.5871 -DE/DX = 0.0 ! ! D26 D(5,7,11,14) 2.379 -DE/DX = 0.0 ! ! D27 D(3,8,10,11) 29.331 -DE/DX = 0.0 ! ! D28 D(3,8,10,13) -159.7197 -DE/DX = 0.0 ! ! D29 D(12,8,10,11) -167.0504 -DE/DX = 0.0 ! ! D30 D(12,8,10,13) 3.899 -DE/DX = 0.0 ! ! D31 D(18,8,10,11) -65.9668 -DE/DX = 0.0 ! ! D32 D(18,8,10,13) 104.9826 -DE/DX = 0.0 ! ! D33 D(3,8,18,17) -68.6085 -DE/DX = 0.0 ! ! D34 D(10,8,18,17) 51.4246 -DE/DX = 0.0 ! ! D35 D(12,8,18,17) 173.9433 -DE/DX = 0.0 ! ! D36 D(8,10,11,7) -0.2335 -DE/DX = 0.0 ! ! D37 D(8,10,11,14) 172.058 -DE/DX = 0.0 ! ! D38 D(13,10,11,7) -171.2758 -DE/DX = 0.0 ! ! D39 D(13,10,11,14) 1.0158 -DE/DX = 0.0 ! ! D40 D(19,17,18,8) -106.3457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C8H8O2S1|AS6115|22-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||a lt-da endo ts opt||0,1|C,1.6590167064,2.0959217074,0.1958094942|C,1.04 6378444,0.9147720902,0.3658114249|C,1.5556646614,-0.3604242616,-0.2073 845606|C,2.7170920745,-0.4759928683,-0.8653930534|H,-0.6161779192,1.72 73768859,1.5450067434|H,1.2969801676,3.0197392612,0.6204812986|C,-0.19 72503786,0.7975323645,1.1554995745|C,0.6882557259,-1.5493637256,0.0157 151295|H,3.0743795277,-1.4060372536,-1.2843908492|C,-0.0941910845,-1.6 22859433,1.1604242372|C,-0.5450856408,-0.4145522804,1.735477457|H,0.89 05827347,-2.4353012022,-0.5889789345|H,-0.4745961898,-2.5735567765,1.5 204742678|H,-1.2658452942,-0.4483663391,2.5550819095|H,2.5703179794,2. 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 17:47:58 2018.