Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6072. 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 14-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 3\TSexo.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; ----- TSexo ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.55682 -1.10553 0.26483 C -1.49256 -1.39027 -0.52375 C -0.51671 -0.36727 -0.8891 C -0.72746 0.97831 -0.37442 C -1.87082 1.21302 0.49597 C -2.75339 0.22789 0.79102 H 1.22518 0.00727 -2.1174 H -3.28955 -1.86794 0.5293 H -1.32951 -2.39335 -0.91574 C 0.62808 -0.70813 -1.569 C 0.21308 1.96312 -0.57336 H -1.99504 2.22122 0.89191 H -3.61817 0.40334 1.42657 H 0.18591 2.89931 -0.02709 S 2.06497 -0.28936 0.30716 O 1.76006 1.13298 0.38469 O 1.80261 -1.35067 1.21935 H 0.91282 1.96326 -1.40338 H 0.827 -1.72864 -1.86419 Add virtual bond connecting atoms O16 and C11 Dist= 3.78D+00. Add virtual bond connecting atoms O16 and H18 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3548 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4469 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4602 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.456 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3744 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.456 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3762 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3552 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0812 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4567 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4238 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.1458 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8023 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4844 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7126 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5564 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3726 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0707 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5339 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4412 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2915 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7501 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5127 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6277 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1055 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2624 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1502 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.987 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8616 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.1469 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.5055 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.6172 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.8644 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 99.3436 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.4432 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 97.8411 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.6554 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.9295 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 122.7974 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 114.5887 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8866 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3075 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4278 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.378 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1557 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4494 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8529 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2477 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0231 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.0067 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.7908 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.1794 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.5814 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.9585 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.3593 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.0178 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.9822 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.0955 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -26.2795 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 173.8338 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.3611 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.3946 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.7571 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.9987 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.5162 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.1452 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 25.8763 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.6915 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 111.0625 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -161.916 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.499 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.9115 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.288 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3015 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 39.9458 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 164.1897 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) -100.7889 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) -133.9639 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556818 -1.105525 0.264829 2 6 0 -1.492555 -1.390272 -0.523752 3 6 0 -0.516705 -0.367269 -0.889095 4 6 0 -0.727464 0.978314 -0.374424 5 6 0 -1.870817 1.213015 0.495971 6 6 0 -2.753391 0.227891 0.791020 7 1 0 1.225177 0.007269 -2.117397 8 1 0 -3.289549 -1.867941 0.529295 9 1 0 -1.329506 -2.393353 -0.915741 10 6 0 0.628077 -0.708131 -1.568999 11 6 0 0.213077 1.963119 -0.573358 12 1 0 -1.995035 2.221217 0.891913 13 1 0 -3.618170 0.403344 1.426574 14 1 0 0.185910 2.899307 -0.027091 15 16 0 2.064971 -0.289359 0.307158 16 8 0 1.760063 1.132975 0.384691 17 8 0 1.802611 -1.350672 1.219351 18 1 0 0.912818 1.963264 -1.403377 19 1 0 0.826999 -1.728640 -1.864189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354842 0.000000 3 C 2.457361 1.460238 0.000000 4 C 2.845622 2.493564 1.455987 0.000000 5 C 2.428920 2.821351 2.499865 1.455997 0.000000 6 C 1.446899 2.436552 2.860029 2.454745 1.355161 7 H 4.606169 3.446577 2.164060 2.791718 4.227138 8 H 1.090007 2.136882 3.457240 3.934737 3.392079 9 H 2.135074 1.089225 2.183202 3.467509 3.910478 10 C 3.696539 2.460678 1.374402 2.471558 3.768206 11 C 4.217991 3.762562 2.462312 1.376239 2.459418 12 H 3.431625 3.911451 3.472421 2.180631 1.090262 13 H 2.180093 3.396921 3.946549 3.454036 2.138886 14 H 4.862762 4.632969 3.450687 2.155251 2.710590 15 S 4.693490 3.815549 2.846426 3.141535 4.217014 16 O 4.864228 4.215634 3.009474 2.605373 3.633467 17 O 4.469433 3.728015 3.285096 3.790194 4.537603 18 H 4.923287 4.219688 2.781979 2.172417 3.452393 19 H 4.046135 2.700295 2.147016 3.458808 4.637014 6 7 8 9 10 6 C 0.000000 7 H 4.933211 0.000000 8 H 2.179100 5.559149 0.000000 9 H 3.436772 3.705856 2.491176 0.000000 10 C 4.228493 1.081234 4.593015 2.664367 0.000000 11 C 3.697631 2.689564 5.306718 4.634181 2.880816 12 H 2.135095 4.932269 4.304471 5.000480 4.638737 13 H 1.087454 6.014534 2.464110 4.306499 5.314080 14 H 4.055276 3.716630 5.925794 5.576597 3.947987 15 S 4.870142 2.582965 5.586784 4.176691 2.400000 16 O 4.621206 2.795311 5.875797 4.865342 2.913412 17 O 4.840711 3.648468 5.164672 3.931407 3.093103 18 H 4.611723 2.105542 6.006100 4.924014 2.691628 19 H 4.867991 1.798900 4.763836 2.447838 1.080808 11 12 13 14 15 11 C 0.000000 12 H 2.662591 0.000000 13 H 4.594679 2.495013 0.000000 14 H 1.084248 2.461889 4.776400 0.000000 15 S 3.046059 4.809218 5.833611 3.716206 0.000000 16 O 2.000041 3.942373 5.526597 2.401552 1.456714 17 O 4.089210 5.223765 5.701261 4.714834 1.423838 18 H 1.085619 3.713557 5.565234 1.816242 3.054128 19 H 3.958817 5.582235 5.927394 5.020340 2.884242 16 17 18 19 16 O 0.000000 17 O 2.620490 0.000000 18 H 2.145784 4.318866 0.000000 19 H 3.757248 3.256209 3.721541 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 2.556818 -1.105525 -0.264829 2 6 0 1.492555 -1.390272 0.523752 3 6 0 0.516705 -0.367269 0.889095 4 6 0 0.727464 0.978314 0.374424 5 6 0 1.870817 1.213015 -0.495971 6 6 0 2.753391 0.227891 -0.791020 7 1 0 -1.225177 0.007269 2.117397 8 1 0 3.289549 -1.867941 -0.529295 9 1 0 1.329506 -2.393353 0.915741 10 6 0 -0.628077 -0.708131 1.568999 11 6 0 -0.213077 1.963119 0.573358 12 1 0 1.995035 2.221217 -0.891913 13 1 0 3.618170 0.403344 -1.426574 14 1 0 -0.185910 2.899307 0.027091 15 16 0 -2.064971 -0.289359 -0.307158 16 8 0 -1.760063 1.132975 -0.384691 17 8 0 -1.802611 -1.350672 -1.219351 18 1 0 -0.912818 1.963264 1.403377 19 1 0 -0.826999 -1.728640 1.864189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6538902 0.8076239 0.6944597 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.831685599590 -2.089139707075 -0.500454217623 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 2.820519968887 -2.627233452052 0.989747905974 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.976430820333 -0.694037855236 1.680146120540 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.374707739569 1.848745483595 0.707558882002 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.535331805317 2.292265986931 -0.937249295431 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.203154862736 0.430651335259 -1.494811101213 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.315249079509 0.013736558369 4.001300509016 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.216346445462 -3.529897216758 -1.000222529083 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.512401916336 -4.522781815498 1.730499763077 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 -1.186893674252 -1.338173574428 2.964978477194 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 -0.402657072626 3.709757318197 1.083489660522 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 3.770069902893 4.197491641632 -1.685471239938 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.837350355053 0.762209371421 -2.695834103873 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 -0.351318792887 5.478896244482 0.051194635088 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.902229776030 -0.546809044345 -0.580444435102 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 O16 Shell 16 SP 6 bf 48 - 51 -3.326037023740 2.141012655871 -0.726960571363 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 O17 Shell 17 SP 6 bf 52 - 55 -3.406441329708 -2.552399980806 -2.304239385438 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 H18 Shell 18 S 6 bf 56 - 56 -1.724975926564 3.710031395671 2.651998255613 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.562801874041 -3.266656081474 3.522806734360 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2104793715 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) = -0.503996636246E-02 A.U. after 22 cycles NFock= 21 Conv=0.89D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.23D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.01D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.86D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.22D-07 Max=5.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.39D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.97D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.81D-09 Max=5.21D-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 -- -1.16900 -1.09743 -1.08408 -1.01330 -0.98676 Alpha occ. eigenvalues -- -0.90047 -0.84438 -0.77143 -0.75029 -0.71332 Alpha occ. eigenvalues -- -0.63112 -0.60885 -0.58883 -0.56831 -0.54589 Alpha occ. eigenvalues -- -0.53565 -0.52462 -0.51720 -0.50978 -0.49444 Alpha occ. eigenvalues -- -0.47792 -0.45354 -0.44421 -0.43186 -0.42725 Alpha occ. eigenvalues -- -0.39684 -0.37452 -0.34297 -0.30780 Alpha virt. eigenvalues -- -0.03032 -0.01400 0.01949 0.03310 0.04590 Alpha virt. eigenvalues -- 0.09471 0.10282 0.14429 0.14603 0.16291 Alpha virt. eigenvalues -- 0.17248 0.18420 0.18876 0.19558 0.20826 Alpha virt. eigenvalues -- 0.20995 0.21208 0.21600 0.21707 0.22554 Alpha virt. eigenvalues -- 0.22798 0.22943 0.23676 0.27934 0.28913 Alpha virt. eigenvalues -- 0.29464 0.30087 0.33086 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16900 -1.09743 -1.08408 -1.01330 -0.98676 1 1 C 1S 0.01454 -0.23470 -0.22797 0.37704 -0.14606 2 1PX -0.00821 0.06741 0.05689 -0.01975 0.08303 3 1PY 0.00434 -0.05884 -0.05215 0.06431 0.08527 4 1PZ 0.00329 -0.02741 -0.02264 -0.00486 -0.07989 5 2 C 1S 0.03086 -0.25795 -0.22647 0.15735 -0.36412 6 1PX -0.01307 0.00166 -0.01635 0.15046 0.04611 7 1PY 0.01318 -0.09191 -0.06978 0.00139 -0.01880 8 1PZ 0.00072 0.02595 0.03091 -0.09740 -0.02369 9 3 C 1S 0.08482 -0.34177 -0.21163 -0.26288 -0.32229 10 1PX -0.03073 -0.02294 -0.05367 0.15036 0.03507 11 1PY 0.00678 -0.03965 -0.00046 -0.08127 0.18349 12 1PZ -0.00876 0.03819 0.03582 -0.06072 -0.05973 13 4 C 1S 0.06225 -0.35082 -0.19497 -0.28594 0.27638 14 1PX -0.02266 0.00069 -0.05347 0.16806 0.03332 15 1PY -0.01658 0.04980 0.04805 -0.04316 0.19470 16 1PZ 0.00357 0.00439 0.01602 -0.08478 -0.09142 17 5 C 1S 0.02073 -0.26581 -0.21839 0.13617 0.38591 18 1PX -0.00941 0.02912 -0.00054 0.13637 -0.02574 19 1PY -0.00711 0.07761 0.07277 -0.10345 0.00992 20 1PZ 0.00603 -0.04209 -0.02389 -0.05853 0.01519 21 6 C 1S 0.01269 -0.23264 -0.22245 0.36203 0.18809 22 1PX -0.00737 0.07876 0.06526 -0.03500 -0.05529 23 1PY -0.00057 0.00560 0.01001 -0.05250 0.13106 24 1PZ 0.00432 -0.05414 -0.04717 0.03959 -0.00175 25 7 H 1S 0.03976 -0.07234 -0.01005 -0.13591 -0.09933 26 8 H 1S 0.00297 -0.06671 -0.06862 0.14432 -0.05935 27 9 H 1S 0.01095 -0.07803 -0.06956 0.04125 -0.16710 28 10 C 1S 0.08407 -0.17069 -0.06863 -0.29647 -0.31491 29 1PX -0.00204 -0.07027 -0.05254 -0.06594 -0.09925 30 1PY 0.01577 -0.04156 0.00211 -0.05889 0.02049 31 1PZ -0.04007 0.04623 0.02445 0.04090 0.04545 32 11 C 1S 0.04150 -0.20501 -0.04630 -0.35307 0.30486 33 1PX -0.00170 -0.04249 -0.05632 -0.05051 0.08531 34 1PY -0.02973 0.08136 0.01852 0.08232 -0.02121 35 1PZ -0.00321 0.01282 0.00113 -0.01345 -0.04188 36 12 H 1S 0.00590 -0.08369 -0.06639 0.03094 0.17908 37 13 H 1S 0.00245 -0.06547 -0.06617 0.13693 0.07581 38 14 H 1S 0.00991 -0.06924 -0.01591 -0.12472 0.14484 39 15 S 1S 0.62324 0.02758 0.07679 0.04024 -0.00962 40 1PX 0.12294 -0.02787 0.00951 -0.03351 -0.01436 41 1PY 0.00575 -0.25361 0.36536 0.08251 -0.00098 42 1PZ -0.18725 -0.12454 0.08945 -0.04409 -0.04276 43 1D 0 -0.02081 0.01953 -0.03407 -0.01144 -0.00005 44 1D+1 -0.01239 -0.00993 0.00700 -0.00381 -0.00404 45 1D-1 0.05872 0.03711 -0.03943 -0.00507 0.00740 46 1D+2 -0.07921 0.00196 -0.02819 -0.01928 -0.00346 47 1D-2 0.00286 -0.02193 0.03023 0.00461 0.00162 48 16 O 1S 0.38302 -0.31815 0.54717 0.14564 0.03022 49 1PX -0.02307 -0.00869 -0.04493 -0.06712 0.02933 50 1PY -0.22869 0.07796 -0.16844 -0.06721 0.02112 51 1PZ -0.00647 -0.03905 0.02205 -0.03832 0.00623 52 17 O 1S 0.49460 0.36655 -0.39339 -0.03141 0.05563 53 1PX -0.03380 -0.03369 0.02679 -0.00768 -0.00789 54 1PY 0.22204 0.08310 -0.06398 0.00867 0.01195 55 1PZ 0.16178 0.07994 -0.08442 -0.01301 -0.00124 56 18 H 1S 0.02423 -0.08642 -0.00054 -0.15683 0.09351 57 19 H 1S 0.02929 -0.05185 -0.02879 -0.10002 -0.14251 6 7 8 9 10 O O O O O Eigenvalues -- -0.90047 -0.84438 -0.77143 -0.75029 -0.71332 1 1 C 1S 0.31325 0.26140 0.11796 0.12537 0.20584 2 1PX -0.07208 0.16474 0.13275 -0.00526 0.05590 3 1PY -0.14456 0.06658 0.14118 -0.11565 -0.13222 4 1PZ 0.09164 -0.13102 -0.12836 0.03590 0.00353 5 2 C 1S 0.27606 -0.20350 -0.30067 -0.00734 -0.13453 6 1PX 0.16802 0.11175 0.02658 0.14014 0.19835 7 1PY -0.04853 -0.06570 0.18074 -0.08012 -0.05552 8 1PZ -0.09370 -0.06078 -0.06744 -0.07682 -0.11236 9 3 C 1S -0.14722 -0.17049 0.18256 -0.17273 -0.14330 10 1PX 0.14022 -0.22411 -0.00346 -0.04955 -0.10422 11 1PY 0.02208 -0.01759 0.31444 0.05167 0.13717 12 1PZ -0.08256 0.13560 -0.07985 -0.01185 0.04940 13 4 C 1S 0.09038 -0.21299 0.23133 0.10667 0.17623 14 1PX -0.14516 -0.17347 -0.08701 0.06469 0.11988 15 1PY 0.13839 0.12655 -0.24916 0.10600 0.04518 16 1PZ 0.04601 0.07035 0.14026 -0.06674 -0.09901 17 5 C 1S -0.30388 -0.16246 -0.28139 0.08647 0.10875 18 1PX -0.13167 0.15461 -0.05647 -0.12526 -0.20290 19 1PY 0.05921 -0.03969 -0.16807 0.08488 0.08345 20 1PZ 0.06792 -0.09695 0.09152 0.06205 0.11412 21 6 C 1S -0.24751 0.31553 0.09500 -0.15425 -0.20242 22 1PX 0.04621 0.12400 0.07303 -0.04301 -0.06891 23 1PY -0.20781 -0.13842 -0.22950 -0.03727 -0.10532 24 1PZ 0.03027 -0.04348 0.02104 0.04013 0.07919 25 7 H 1S -0.13073 0.21425 -0.06699 0.10309 0.18807 26 8 H 1S 0.15714 0.17328 0.06646 0.09754 0.17377 27 9 H 1S 0.11522 -0.07629 -0.25226 0.01177 -0.07224 28 10 C 1S -0.32409 0.33168 -0.16161 0.09469 0.24590 29 1PX -0.03316 -0.08930 0.05473 -0.15557 -0.12358 30 1PY 0.00046 0.01781 0.14700 -0.00314 -0.00022 31 1PZ 0.01371 0.05910 -0.07582 0.03035 0.13415 32 11 C 1S 0.37499 0.26057 -0.14937 -0.06615 -0.21951 33 1PX 0.00955 -0.09759 0.05015 0.14231 0.11475 34 1PY 0.00537 0.05607 -0.17888 -0.03751 -0.12150 35 1PZ -0.00161 0.05476 0.04620 -0.01239 -0.08646 36 12 H 1S -0.12705 -0.06168 -0.24587 0.06432 0.05755 37 13 H 1S -0.11889 0.20052 0.04894 -0.10777 -0.16462 38 14 H 1S 0.17400 0.12973 -0.17615 -0.04815 -0.13994 39 15 S 1S -0.04449 0.02182 0.04333 0.44053 -0.27441 40 1PX -0.01135 0.03052 0.00417 -0.02028 0.01971 41 1PY -0.00224 -0.03940 0.01791 0.00697 0.00130 42 1PZ -0.04553 0.07186 -0.01178 0.08314 -0.00119 43 1D 0 0.00021 0.00733 -0.00239 -0.00036 0.00058 44 1D+1 -0.00432 0.00490 -0.00014 0.00457 0.00092 45 1D-1 0.00894 0.00411 -0.00191 -0.01378 -0.00280 46 1D+2 -0.00146 0.01065 0.00057 0.00580 -0.00613 47 1D-2 0.00216 -0.00085 0.00235 0.00052 -0.00128 48 16 O 1S 0.05763 -0.03799 -0.08426 -0.43777 0.25374 49 1PX 0.04908 0.05569 -0.01656 -0.08322 0.00834 50 1PY 0.05018 0.04199 -0.06858 -0.27282 0.12737 51 1PZ 0.01942 0.06341 -0.01203 0.00544 -0.04005 52 17 O 1S 0.06804 -0.00694 -0.05045 -0.42192 0.27529 53 1PX -0.00506 0.00857 -0.00206 -0.03644 0.03500 54 1PY 0.00354 -0.00908 0.02146 0.14594 -0.13314 55 1PZ -0.01013 0.01984 0.00586 0.14746 -0.10643 56 18 H 1S 0.16220 0.18909 -0.07515 -0.08785 -0.17903 57 19 H 1S -0.14385 0.16245 -0.17522 0.07005 0.15375 11 12 13 14 15 O O O O O Eigenvalues -- -0.63112 -0.60885 -0.58883 -0.56831 -0.54589 1 1 C 1S 0.03339 -0.02659 0.18301 -0.02297 -0.02897 2 1PX 0.26319 -0.10524 0.11347 -0.04003 0.11176 3 1PY -0.20951 -0.25226 -0.13326 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0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.70627 52 17 O 1S 0.00000 1.87424 53 1PX 0.00000 0.00000 1.63903 54 1PY 0.00000 0.00000 0.00000 1.48089 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.61340 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85335 57 19 H 1S 0.00000 0.82813 Gross orbital populations: 1 1 1 C 1S 1.10790 2 1PX 0.99773 3 1PY 1.00531 4 1PZ 0.94631 5 2 C 1S 1.11254 6 1PX 1.01276 7 1PY 1.06897 8 1PZ 1.05193 9 3 C 1S 1.08817 10 1PX 0.90068 11 1PY 0.92947 12 1PZ 0.88355 13 4 C 1S 1.08670 14 1PX 1.01386 15 1PY 0.99477 16 1PZ 1.07665 17 5 C 1S 1.10809 18 1PX 0.95985 19 1PY 1.04484 20 1PZ 0.95742 21 6 C 1S 1.10534 22 1PX 1.06266 23 1PY 0.98834 24 1PZ 1.06048 25 7 H 1S 0.82999 26 8 H 1S 0.85882 27 9 H 1S 0.83937 28 10 C 1S 1.12686 29 1PX 1.09806 30 1PY 1.16680 31 1PZ 1.14567 32 11 C 1S 1.13770 33 1PX 0.91848 34 1PY 1.02178 35 1PZ 0.99242 36 12 H 1S 0.85889 37 13 H 1S 0.84699 38 14 H 1S 0.85423 39 15 S 1S 1.87981 40 1PX 0.83400 41 1PY 0.77688 42 1PZ 0.85169 43 1D 0 0.06878 44 1D+1 0.01781 45 1D-1 0.13790 46 1D+2 0.17699 47 1D-2 0.07556 48 16 O 1S 1.88438 49 1PX 1.61337 50 1PY 1.42713 51 1PZ 1.70627 52 17 O 1S 1.87424 53 1PX 1.63903 54 1PY 1.48089 55 1PZ 1.61340 56 18 H 1S 0.85335 57 19 H 1S 0.82813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057251 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246201 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801870 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.171991 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070204 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216826 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829985 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858823 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839372 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.537381 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.070387 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858888 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846987 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854226 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819408 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.631154 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607564 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853353 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.828129 Mulliken charges: 1 1 C -0.057251 2 C -0.246201 3 C 0.198130 4 C -0.171991 5 C -0.070204 6 C -0.216826 7 H 0.170015 8 H 0.141177 9 H 0.160628 10 C -0.537381 11 C -0.070387 12 H 0.141112 13 H 0.153013 14 H 0.145774 15 S 1.180592 16 O -0.631154 17 O -0.607564 18 H 0.146647 19 H 0.171871 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083927 2 C -0.085573 3 C 0.198130 4 C -0.171991 5 C 0.070908 6 C -0.063813 10 C -0.195495 11 C 0.222034 15 S 1.180592 16 O -0.631154 17 O -0.607564 APT charges: 1 1 C -0.057251 2 C -0.246201 3 C 0.198130 4 C -0.171991 5 C -0.070204 6 C -0.216826 7 H 0.170015 8 H 0.141177 9 H 0.160628 10 C -0.537381 11 C -0.070387 12 H 0.141112 13 H 0.153013 14 H 0.145774 15 S 1.180592 16 O -0.631154 17 O -0.607564 18 H 0.146647 19 H 0.171871 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083927 2 C -0.085573 3 C 0.198130 4 C -0.171991 5 C 0.070908 6 C -0.063813 10 C -0.195495 11 C 0.222034 15 S 1.180592 16 O -0.631154 17 O -0.607564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0111 Y= 1.5118 Z= 2.2670 Tot= 2.7249 N-N= 3.412104793715D+02 E-N=-6.110070706947D+02 KE=-3.439981839956D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169001 -0.906438 2 O -1.097429 -1.033338 3 O -1.084084 -0.944763 4 O -1.013304 -1.014666 5 O -0.986758 -1.004247 6 O -0.900469 -0.909876 7 O -0.844382 -0.861795 8 O -0.771428 -0.776675 9 O -0.750289 -0.653049 10 O -0.713323 -0.690795 11 O -0.631115 -0.622615 12 O -0.608855 -0.580434 13 O -0.588825 -0.605325 14 O -0.568315 -0.457624 15 O -0.545894 -0.406214 16 O -0.535646 -0.429996 17 O -0.524617 -0.526184 18 O -0.517204 -0.450846 19 O -0.509777 -0.514796 20 O -0.494442 -0.485240 21 O -0.477920 -0.438750 22 O -0.453542 -0.429575 23 O -0.444211 -0.350454 24 O -0.431861 -0.407225 25 O -0.427249 -0.315197 26 O -0.396844 -0.382230 27 O -0.374521 -0.369919 28 O -0.342972 -0.289954 29 O -0.307796 -0.341692 30 V -0.030316 -0.296818 31 V -0.013999 -0.160407 32 V 0.019491 -0.126777 33 V 0.033100 -0.274774 34 V 0.045895 -0.211242 35 V 0.094711 -0.191951 36 V 0.102817 -0.080471 37 V 0.144290 -0.215843 38 V 0.146034 -0.210306 39 V 0.162906 -0.227671 40 V 0.172476 -0.198359 41 V 0.184198 -0.224528 42 V 0.188761 -0.202191 43 V 0.195582 -0.213383 44 V 0.208258 -0.227087 45 V 0.209948 -0.232170 46 V 0.212083 -0.259063 47 V 0.216005 -0.240526 48 V 0.217070 -0.243080 49 V 0.225536 -0.220669 50 V 0.227977 -0.215163 51 V 0.229434 -0.234124 52 V 0.236759 -0.245617 53 V 0.279344 -0.062775 54 V 0.289129 -0.120855 55 V 0.294642 -0.097921 56 V 0.300869 -0.102337 57 V 0.330856 -0.038885 Total kinetic energy from orbitals=-3.439981839956D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.513 -4.416 122.592 -18.102 2.124 54.320 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 -0.000024223 0.000011800 0.000024601 2 6 0.000043891 0.000021481 -0.000025129 3 6 0.000009028 -0.000012608 0.000010784 4 6 -0.000006390 0.000000087 -0.000014403 5 6 0.000025357 0.000007823 -0.000021590 6 6 -0.000015241 -0.000026937 -0.000000244 7 1 0.000000733 -0.000000784 -0.000000608 8 1 0.000003958 -0.000001632 -0.000005218 9 1 -0.000007433 -0.000005957 -0.000005423 10 6 0.003488342 0.001017951 0.004602618 11 6 0.000464726 -0.000252257 0.000387872 12 1 -0.000002216 0.000009000 0.000009438 13 1 0.000001283 0.000005582 0.000003551 14 1 0.000009080 -0.000032471 -0.000029653 15 16 -0.003524889 -0.001050626 -0.004543376 16 8 -0.000498621 0.000278622 -0.000312932 17 8 0.000012536 0.000024491 -0.000034223 18 1 0.000018071 0.000002063 -0.000040966 19 1 0.000002007 0.000004372 -0.000005098 ------------------------------------------------------------------- Cartesian Forces: Max 0.004602618 RMS 0.001103642 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013140300 RMS 0.002896007 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07818 0.00688 0.00838 0.00902 0.01111 Eigenvalues --- 0.01648 0.01666 0.01985 0.02262 0.02311 Eigenvalues --- 0.02472 0.02705 0.02910 0.03044 0.03306 Eigenvalues --- 0.03710 0.06393 0.07578 0.07896 0.08565 Eigenvalues --- 0.09469 0.10294 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13790 0.14836 0.14989 0.16492 Eigenvalues --- 0.19220 0.20752 0.24387 0.26264 0.26369 Eigenvalues --- 0.26794 0.27162 0.27484 0.27947 0.28064 Eigenvalues --- 0.29669 0.40520 0.41375 0.43050 0.46025 Eigenvalues --- 0.48817 0.57143 0.63817 0.66531 0.70477 Eigenvalues --- 0.80681 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.65445 -0.29117 0.28123 0.23804 -0.22271 R18 R20 R7 A27 R9 1 0.20425 -0.16465 0.16309 -0.13862 0.13633 RFO step: Lambda0=1.581068444D-03 Lambda=-2.41383646D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04004292 RMS(Int)= 0.00079820 Iteration 2 RMS(Cart)= 0.00123582 RMS(Int)= 0.00026745 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00026745 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56028 0.00037 0.00000 -0.00163 -0.00163 2.55865 R2 2.73424 0.00061 0.00000 0.00338 0.00337 2.73762 R3 2.05981 0.00000 0.00000 0.00021 0.00021 2.06002 R4 2.75945 -0.00028 0.00000 0.00073 0.00073 2.76018 R5 2.05834 0.00001 0.00000 0.00075 0.00075 2.05909 R6 2.75142 -0.00268 0.00000 0.00816 0.00816 2.75958 R7 2.59724 0.00038 0.00000 0.00031 0.00031 2.59756 R8 2.75144 -0.00035 0.00000 0.00759 0.00759 2.75902 R9 2.60071 -0.00248 0.00000 -0.01585 -0.01585 2.58487 R10 2.56088 0.00030 0.00000 -0.00322 -0.00322 2.55766 R11 2.06030 0.00001 0.00000 0.00023 0.00023 2.06052 R12 2.05499 0.00000 0.00000 0.00075 0.00075 2.05574 R13 2.04324 0.00000 0.00000 0.00490 0.00490 2.04813 R14 2.04243 0.00000 0.00000 0.00351 0.00351 2.04594 R15 2.04893 -0.00004 0.00000 -0.00236 -0.00236 2.04657 R16 3.77953 -0.00422 0.00000 0.19080 0.19078 3.97031 R17 2.05152 -0.00010 0.00000 -0.00282 -0.00260 2.04892 R18 2.75279 0.00051 0.00000 -0.00999 -0.00999 2.74280 R19 2.69066 -0.00004 0.00000 0.00430 0.00430 2.69497 R20 4.05495 -0.00078 0.00000 0.02516 0.02507 4.08001 A1 2.10840 0.00006 0.00000 0.00010 0.00010 2.10849 A2 2.12030 -0.00004 0.00000 0.00078 0.00078 2.12108 A3 2.05447 -0.00003 0.00000 -0.00088 -0.00088 2.05360 A4 2.12156 -0.00078 0.00000 0.00094 0.00094 2.12250 A5 2.11835 0.00039 0.00000 -0.00023 -0.00023 2.11812 A6 2.04327 0.00039 0.00000 -0.00071 -0.00071 2.04256 A7 2.05135 0.00055 0.00000 0.00078 0.00078 2.05214 A8 2.10210 0.00268 0.00000 -0.00050 -0.00050 2.10160 A9 2.12309 -0.00344 0.00000 -0.00069 -0.00069 2.12239 A10 2.06458 0.00109 0.00000 -0.00411 -0.00411 2.06047 A11 2.10749 -0.00660 0.00000 0.00581 0.00580 2.11329 A12 2.10334 0.00532 0.00000 -0.00103 -0.00103 2.10231 A13 2.12280 -0.00098 0.00000 0.00115 0.00115 2.12395 A14 2.04388 0.00049 0.00000 -0.00272 -0.00272 2.04116 A15 2.11643 0.00048 0.00000 0.00159 0.00159 2.11802 A16 2.09702 0.00000 0.00000 0.00125 0.00125 2.09827 A17 2.05926 0.00000 0.00000 -0.00176 -0.00176 2.05750 A18 2.12689 0.00000 0.00000 0.00051 0.00051 2.12740 A19 2.14932 0.00000 0.00000 -0.00603 -0.00623 2.14309 A20 2.12067 0.00001 0.00000 -0.00267 -0.00286 2.11781 A21 1.96554 0.00000 0.00000 -0.00192 -0.00214 1.96341 A22 2.12693 0.00094 0.00000 0.00619 0.00559 2.13253 A23 1.73387 -0.01314 0.00000 -0.03310 -0.03293 1.70094 A24 2.15449 0.00144 0.00000 0.01278 0.01139 2.16588 A25 1.70765 0.00974 0.00000 0.03526 0.03539 1.74304 A26 1.98366 -0.00178 0.00000 -0.00436 -0.00538 1.97828 A27 2.28515 0.00003 0.00000 -0.00830 -0.00830 2.27686 A28 2.14322 -0.00956 0.00000 -0.02168 -0.02242 2.12080 A29 1.99995 -0.00696 0.00000 -0.00978 -0.00878 1.99117 D1 -0.01547 -0.00063 0.00000 0.00062 0.00062 -0.01485 D2 3.12951 -0.00123 0.00000 -0.00118 -0.00118 3.12833 D3 3.13161 0.00013 0.00000 0.00073 0.00073 3.13233 D4 -0.00660 -0.00047 0.00000 -0.00107 -0.00107 -0.00767 D5 0.00272 0.00050 0.00000 -0.00009 -0.00010 0.00262 D6 -3.13198 0.00061 0.00000 0.00036 0.00036 -3.13163 D7 3.13902 -0.00023 0.00000 -0.00019 -0.00019 3.13883 D8 0.00432 -0.00012 0.00000 0.00026 0.00026 0.00458 D9 -0.00040 -0.00038 0.00000 0.00100 0.00100 0.00060 D10 3.01954 -0.00257 0.00000 -0.00274 -0.00274 3.01680 D11 3.13794 0.00020 0.00000 0.00272 0.00272 3.14067 D12 -0.12530 -0.00199 0.00000 -0.00102 -0.00101 -0.12632 D13 0.02760 0.00150 0.00000 -0.00315 -0.00314 0.02446 D14 3.03615 0.00032 0.00000 0.00250 0.00250 3.03865 D15 -2.99078 0.00326 0.00000 0.00062 0.00063 -2.99016 D16 0.01776 0.00207 0.00000 0.00627 0.00627 0.02404 D17 2.80967 0.00099 0.00000 -0.01267 -0.01264 2.79703 D18 0.01912 0.00099 0.00000 0.02560 0.02556 0.04468 D19 -0.45866 -0.00098 0.00000 -0.01646 -0.01643 -0.47509 D20 3.03397 -0.00098 0.00000 0.02181 0.02178 3.05575 D21 -0.04121 -0.00166 0.00000 0.00380 0.00379 -0.03742 D22 3.11357 -0.00108 0.00000 0.00210 0.00209 3.11567 D23 -3.05009 0.00047 0.00000 -0.00238 -0.00236 -3.05245 D24 0.10470 0.00105 0.00000 -0.00407 -0.00406 0.10064 D25 -2.90626 0.00491 0.00000 0.01375 0.01380 -2.89245 D26 -1.06719 0.00811 0.00000 0.03626 0.03622 -1.03096 D27 0.45163 0.00157 0.00000 -0.07198 -0.07202 0.37961 D28 0.09934 0.00334 0.00000 0.01930 0.01937 0.11870 D29 1.93841 0.00654 0.00000 0.04181 0.04178 1.98019 D30 -2.82597 0.00000 0.00000 -0.06643 -0.06645 -2.89242 D31 0.02616 0.00065 0.00000 -0.00210 -0.00210 0.02406 D32 -3.12259 0.00054 0.00000 -0.00258 -0.00258 -3.12517 D33 -3.12917 0.00004 0.00000 -0.00036 -0.00036 -3.12953 D34 0.00526 -0.00007 0.00000 -0.00084 -0.00084 0.00442 D35 0.69719 -0.00013 0.00000 -0.00279 -0.00203 0.69515 D36 2.86565 0.00005 0.00000 0.00481 0.00442 2.87007 D37 -1.75910 -0.00083 0.00000 -0.02100 -0.02142 -1.78052 D38 -2.33811 0.00083 0.00000 -0.00750 -0.00707 -2.34518 Item Value Threshold Converged? Maximum Force 0.013140 0.000450 NO RMS Force 0.002896 0.000300 NO Maximum Displacement 0.139692 0.001800 NO RMS Displacement 0.040860 0.001200 NO Predicted change in Energy=-4.447914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543994 -1.104489 0.278562 2 6 0 -1.472768 -1.385437 -0.500415 3 6 0 -0.507884 -0.355142 -0.875803 4 6 0 -0.737086 0.998883 -0.379240 5 6 0 -1.893423 1.227819 0.482218 6 6 0 -2.761795 0.234977 0.785589 7 1 0 1.228243 0.026212 -2.107944 8 1 0 -3.267940 -1.872661 0.550906 9 1 0 -1.293611 -2.392276 -0.876525 10 6 0 0.645832 -0.692138 -1.542746 11 6 0 0.180986 1.991623 -0.585716 12 1 0 -2.033378 2.239957 0.862904 13 1 0 -3.632639 0.405466 1.414859 14 1 0 0.148033 2.929393 -0.044992 15 16 0 2.053549 -0.351463 0.258160 16 8 0 1.800442 1.071926 0.386762 17 8 0 1.781599 -1.424594 1.157180 18 1 0 0.928929 1.974180 -1.370481 19 1 0 0.846596 -1.713684 -1.839897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353979 0.000000 3 C 2.457606 1.460626 0.000000 4 C 2.849876 2.498178 1.460305 0.000000 5 C 2.429893 2.823407 2.503938 1.460013 0.000000 6 C 1.448684 2.437445 2.861569 2.457606 1.353454 7 H 4.604744 3.445630 2.162808 2.792315 4.230555 8 H 1.090118 2.136657 3.457785 3.939056 3.392196 9 H 2.134496 1.089623 2.183411 3.472314 3.912933 10 C 3.696239 2.460810 1.374569 2.475027 3.772868 11 C 4.214072 3.761212 2.462924 1.367853 2.455005 12 H 3.433293 3.913618 3.476316 2.182558 1.090382 13 H 2.180890 3.397153 3.948386 3.457624 2.137979 14 H 4.860443 4.631649 3.450890 2.149890 2.709400 15 S 4.658848 3.752260 2.801218 3.165020 4.257102 16 O 4.860310 4.188033 2.993152 2.651630 3.698385 17 O 4.425516 3.652405 3.243221 3.818062 4.582211 18 H 4.925316 4.220450 2.781164 2.170108 3.457632 19 H 4.044143 2.698409 2.147028 3.464041 4.642452 6 7 8 9 10 6 C 0.000000 7 H 4.933206 0.000000 8 H 2.180229 5.557956 0.000000 9 H 3.438116 3.704757 2.491091 0.000000 10 C 4.229965 1.083826 4.592889 2.663787 0.000000 11 C 3.691374 2.697548 5.302800 4.634390 2.886964 12 H 2.134599 4.936069 4.305242 5.003043 4.643543 13 H 1.087849 6.015160 2.463591 4.306837 5.315776 14 H 4.051770 3.721705 5.923149 5.575836 3.950514 15 S 4.879512 2.534209 5.542382 4.081166 2.311059 16 O 4.655486 2.764866 5.863960 4.813497 2.857980 17 O 4.851257 3.615532 5.105505 3.811730 3.019281 18 H 4.614640 2.104287 6.008629 4.924390 2.686833 19 H 4.869389 1.801316 4.761368 2.443167 1.082664 11 12 13 14 15 11 C 0.000000 12 H 2.657739 0.000000 13 H 4.589328 2.495526 0.000000 14 H 1.082996 2.461331 4.774395 0.000000 15 S 3.115874 4.876899 5.851805 3.806167 0.000000 16 O 2.100998 4.035986 5.569517 2.523302 1.451425 17 O 4.155741 5.298073 5.720969 4.803224 1.426115 18 H 1.084241 3.719396 5.570178 1.810842 3.053826 19 H 3.968035 5.588440 5.928556 5.026712 2.777449 16 17 18 19 16 O 0.000000 17 O 2.612759 0.000000 18 H 2.159051 4.320623 0.000000 19 H 3.691538 3.152820 3.718530 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 2.511450 -1.173676 -0.225807 2 6 0 1.421688 -1.401588 0.544735 3 6 0 0.484293 -0.332901 0.880338 4 6 0 0.762024 1.000292 0.353128 5 6 0 1.936341 1.171510 -0.497344 6 6 0 2.777476 0.145053 -0.763271 7 1 0 -1.255512 0.132963 2.077747 8 1 0 3.214797 -1.970417 -0.468427 9 1 0 1.206358 -2.392493 0.943507 10 6 0 -0.688151 -0.617155 1.539135 11 6 0 -0.127487 2.025690 0.521499 12 1 0 2.112717 2.168796 -0.901380 13 1 0 3.661539 0.272574 -1.384227 14 1 0 -0.058216 2.947851 -0.042152 15 16 0 -2.060377 -0.279694 -0.289556 16 8 0 -1.761529 1.131499 -0.450367 17 8 0 -1.809837 -1.383337 -1.157316 18 1 0 -0.886054 2.051305 1.295772 19 1 0 -0.924475 -1.624115 1.859045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6592175 0.8138122 0.6904285 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 341.2624218729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\TSexo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 0.017142 0.003720 0.010813 Ang= 2.36 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) = -0.539178058011E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9998 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 -0.000161070 0.000226658 0.000176827 2 6 0.000264089 0.000139503 -0.000222782 3 6 -0.001158316 0.000347561 0.000287601 4 6 -0.001054075 -0.001201953 0.000261275 5 6 0.000285320 0.000120763 -0.000323196 6 6 -0.000119426 -0.000331843 -0.000013029 7 1 -0.000219807 0.000076386 -0.000435715 8 1 0.000004216 -0.000003480 -0.000001590 9 1 0.000001464 -0.000004732 0.000012911 10 6 0.000860286 -0.000100774 0.000067272 11 6 0.001543058 0.000155963 0.000551993 12 1 -0.000002345 -0.000004981 0.000002341 13 1 0.000014379 -0.000000826 0.000005105 14 1 -0.000238139 0.000379323 -0.000160755 15 16 0.000592636 -0.000859356 0.000151845 16 8 -0.000298384 0.001360695 0.000094010 17 8 -0.000047562 -0.000149091 0.000193091 18 1 -0.000054620 -0.000008275 -0.000291455 19 1 -0.000211705 -0.000141540 -0.000355748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001543058 RMS 0.000460372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001834032 RMS 0.000437184 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08135 0.00688 0.00837 0.00900 0.01111 Eigenvalues --- 0.01652 0.01673 0.01973 0.02275 0.02310 Eigenvalues --- 0.02634 0.02703 0.02884 0.03046 0.03273 Eigenvalues --- 0.03706 0.06383 0.07642 0.07894 0.08545 Eigenvalues --- 0.09472 0.10294 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13788 0.14837 0.14993 0.16492 Eigenvalues --- 0.19244 0.20993 0.24400 0.26264 0.26367 Eigenvalues --- 0.26794 0.27155 0.27485 0.27951 0.28064 Eigenvalues --- 0.29661 0.40525 0.41406 0.43067 0.46022 Eigenvalues --- 0.48929 0.57356 0.63817 0.66531 0.70487 Eigenvalues --- 0.81083 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.66188 0.28455 -0.28244 0.23788 -0.21310 R18 R20 R7 A27 R9 1 0.20061 -0.16481 0.16127 -0.13468 0.13268 RFO step: Lambda0=2.497353444D-07 Lambda=-4.61882693D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00622945 RMS(Int)= 0.00001806 Iteration 2 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55865 0.00013 0.00000 0.00024 0.00024 2.55889 R2 2.73762 -0.00029 0.00000 -0.00029 -0.00029 2.73733 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76018 -0.00020 0.00000 -0.00031 -0.00031 2.75988 R5 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R6 2.75958 -0.00015 0.00000 -0.00053 -0.00053 2.75905 R7 2.59756 0.00075 0.00000 -0.00012 -0.00012 2.59744 R8 2.75902 -0.00023 0.00000 -0.00105 -0.00105 2.75797 R9 2.58487 0.00156 0.00000 0.00184 0.00184 2.58671 R10 2.55766 0.00017 0.00000 0.00043 0.00043 2.55808 R11 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R12 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R13 2.04813 0.00016 0.00000 -0.00018 -0.00018 2.04795 R14 2.04594 0.00019 0.00000 0.00012 0.00012 2.04606 R15 2.04657 0.00026 0.00000 0.00054 0.00054 2.04711 R16 3.97031 0.00017 0.00000 -0.00566 -0.00567 3.96464 R17 2.04892 0.00018 0.00000 0.00081 0.00081 2.04973 R18 2.74280 0.00105 0.00000 0.00162 0.00162 2.74441 R19 2.69497 0.00024 0.00000 -0.00038 -0.00038 2.69458 R20 4.08001 0.00006 0.00000 0.00097 0.00098 4.08099 A1 2.10849 -0.00006 0.00000 0.00015 0.00015 2.10864 A2 2.12108 0.00002 0.00000 -0.00019 -0.00019 2.12089 A3 2.05360 0.00003 0.00000 0.00005 0.00005 2.05364 A4 2.12250 0.00005 0.00000 -0.00029 -0.00029 2.12221 A5 2.11812 -0.00003 0.00000 0.00002 0.00002 2.11814 A6 2.04256 -0.00002 0.00000 0.00027 0.00027 2.04283 A7 2.05214 0.00003 0.00000 -0.00006 -0.00006 2.05208 A8 2.10160 -0.00018 0.00000 0.00092 0.00092 2.10252 A9 2.12239 0.00019 0.00000 -0.00067 -0.00067 2.12172 A10 2.06047 -0.00004 0.00000 0.00067 0.00067 2.06114 A11 2.11329 0.00058 0.00000 -0.00124 -0.00124 2.11205 A12 2.10231 -0.00050 0.00000 0.00101 0.00100 2.10331 A13 2.12395 0.00009 0.00000 -0.00035 -0.00035 2.12360 A14 2.04116 -0.00004 0.00000 0.00041 0.00041 2.04157 A15 2.11802 -0.00005 0.00000 -0.00006 -0.00006 2.11796 A16 2.09827 -0.00006 0.00000 -0.00006 -0.00006 2.09821 A17 2.05750 0.00003 0.00000 0.00017 0.00017 2.05766 A18 2.12740 0.00003 0.00000 -0.00011 -0.00011 2.12729 A19 2.14309 -0.00015 0.00000 -0.00020 -0.00020 2.14289 A20 2.11781 -0.00013 0.00000 -0.00030 -0.00030 2.11750 A21 1.96341 0.00004 0.00000 -0.00053 -0.00053 1.96288 A22 2.13253 -0.00006 0.00000 0.00089 0.00087 2.13340 A23 1.70094 0.00183 0.00000 0.00470 0.00470 1.70564 A24 2.16588 -0.00030 0.00000 -0.00237 -0.00239 2.16349 A25 1.74304 -0.00116 0.00000 0.00188 0.00187 1.74491 A26 1.97828 0.00026 0.00000 0.00024 0.00022 1.97850 A27 2.27686 -0.00013 0.00000 -0.00031 -0.00031 2.27655 A28 2.12080 0.00101 0.00000 -0.00259 -0.00259 2.11821 A29 1.99117 0.00063 0.00000 -0.00505 -0.00505 1.98612 D1 -0.01485 0.00010 0.00000 0.00012 0.00012 -0.01473 D2 3.12833 0.00018 0.00000 -0.00002 -0.00002 3.12831 D3 3.13233 -0.00001 0.00000 -0.00005 -0.00005 3.13228 D4 -0.00767 0.00006 0.00000 -0.00019 -0.00019 -0.00786 D5 0.00262 -0.00008 0.00000 -0.00073 -0.00073 0.00189 D6 -3.13163 -0.00009 0.00000 -0.00067 -0.00067 -3.13230 D7 3.13883 0.00003 0.00000 -0.00056 -0.00056 3.13827 D8 0.00458 0.00002 0.00000 -0.00050 -0.00050 0.00408 D9 0.00060 0.00006 0.00000 0.00171 0.00171 0.00230 D10 3.01680 0.00036 0.00000 0.00337 0.00337 3.02017 D11 3.14067 -0.00001 0.00000 0.00184 0.00184 -3.14068 D12 -0.12632 0.00028 0.00000 0.00350 0.00350 -0.12281 D13 0.02446 -0.00023 0.00000 -0.00287 -0.00287 0.02159 D14 3.03865 0.00000 0.00000 0.00110 0.00109 3.03975 D15 -2.99016 -0.00051 0.00000 -0.00467 -0.00467 -2.99483 D16 0.02404 -0.00027 0.00000 -0.00071 -0.00071 0.02333 D17 2.79703 -0.00055 0.00000 -0.00002 -0.00002 2.79701 D18 0.04468 0.00019 0.00000 0.00336 0.00336 0.04804 D19 -0.47509 -0.00025 0.00000 0.00176 0.00176 -0.47333 D20 3.05575 0.00049 0.00000 0.00514 0.00514 3.06089 D21 -0.03742 0.00026 0.00000 0.00239 0.00239 -0.03503 D22 3.11567 0.00016 0.00000 0.00172 0.00172 3.11738 D23 -3.05245 -0.00006 0.00000 -0.00137 -0.00138 -3.05382 D24 0.10064 -0.00016 0.00000 -0.00205 -0.00205 0.09859 D25 -2.89245 -0.00097 0.00000 -0.01359 -0.01359 -2.90604 D26 -1.03096 -0.00113 0.00000 -0.00773 -0.00772 -1.03869 D27 0.37961 -0.00001 0.00000 -0.00116 -0.00117 0.37844 D28 0.11870 -0.00069 0.00000 -0.00956 -0.00956 0.10914 D29 1.98019 -0.00085 0.00000 -0.00370 -0.00370 1.97650 D30 -2.89242 0.00027 0.00000 0.00286 0.00286 -2.88957 D31 0.02406 -0.00010 0.00000 -0.00058 -0.00058 0.02348 D32 -3.12517 -0.00009 0.00000 -0.00064 -0.00064 -3.12582 D33 -3.12953 0.00000 0.00000 0.00012 0.00012 -3.12940 D34 0.00442 0.00001 0.00000 0.00006 0.00006 0.00449 D35 0.69515 -0.00015 0.00000 0.00279 0.00279 0.69795 D36 2.87007 0.00002 0.00000 0.00567 0.00567 2.87574 D37 -1.78052 0.00007 0.00000 -0.00067 -0.00067 -1.78119 D38 -2.34518 -0.00011 0.00000 0.00070 0.00071 -2.34448 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.021677 0.001800 NO RMS Displacement 0.006223 0.001200 NO Predicted change in Energy=-2.298187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546172 -1.104832 0.277187 2 6 0 -1.475305 -1.386500 -0.502244 3 6 0 -0.509332 -0.357001 -0.876383 4 6 0 -0.735774 0.995946 -0.376452 5 6 0 -1.892090 1.226261 0.483723 6 6 0 -2.762287 0.234238 0.785542 7 1 0 1.224197 0.027082 -2.110893 8 1 0 -3.271087 -1.872396 0.548645 9 1 0 -1.297510 -2.393180 -0.879305 10 6 0 0.642391 -0.692817 -1.547228 11 6 0 0.184665 1.987657 -0.583789 12 1 0 -2.030723 2.238129 0.865555 13 1 0 -3.633143 0.405449 1.414518 14 1 0 0.148720 2.930008 -0.050694 15 16 0 2.060094 -0.345042 0.266901 16 8 0 1.803495 1.078780 0.393415 17 8 0 1.789385 -1.417162 1.167179 18 1 0 0.930649 1.967014 -1.370930 19 1 0 0.839519 -1.713082 -1.851368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354107 0.000000 3 C 2.457375 1.460464 0.000000 4 C 2.849220 2.497756 1.460025 0.000000 5 C 2.429913 2.823537 2.503722 1.459456 0.000000 6 C 1.448531 2.437521 2.861357 2.457069 1.353679 7 H 4.604328 3.445762 2.162557 2.790782 4.228628 8 H 1.090112 2.136655 3.457516 3.938401 3.392274 9 H 2.134589 1.089583 2.183405 3.471971 3.913019 10 C 3.696644 2.461264 1.374507 2.474262 3.772427 11 C 4.214528 3.761262 2.462654 1.368827 2.456057 12 H 3.433257 3.913732 3.476159 2.182314 1.090364 13 H 2.180821 3.397253 3.948133 3.457024 2.138079 14 H 4.863115 4.633961 3.452422 2.151521 2.711690 15 S 4.668519 3.765006 2.812328 3.166865 4.258610 16 O 4.868395 4.198850 3.003834 2.654702 3.699628 17 O 4.436968 3.666895 3.253335 3.818680 4.583454 18 H 4.923496 4.217735 2.778338 2.170005 3.457789 19 H 4.045197 2.699112 2.146847 3.463490 4.642637 6 7 8 9 10 6 C 0.000000 7 H 4.931967 0.000000 8 H 2.180116 5.557763 0.000000 9 H 3.438112 3.705871 2.491037 0.000000 10 C 4.230021 1.083730 4.593408 2.664689 0.000000 11 C 3.692435 2.693794 5.303267 4.634211 2.884903 12 H 2.134752 4.933809 4.305270 5.003115 4.643006 13 H 1.087803 6.013771 2.463615 4.306871 5.315855 14 H 4.054680 3.718608 5.925991 5.578038 3.950719 15 S 4.884661 2.547764 5.552808 4.096604 2.328496 16 O 4.659761 2.777267 5.872386 4.826029 2.872771 17 O 4.857004 3.626435 5.118417 3.830095 3.034514 18 H 4.614180 2.096914 6.006698 4.921146 2.681207 19 H 4.870150 1.800973 4.762617 2.444245 1.082730 11 12 13 14 15 11 C 0.000000 12 H 2.659188 0.000000 13 H 4.590455 2.495561 0.000000 14 H 1.083285 2.463369 4.777315 0.000000 15 S 3.111655 4.875033 5.856041 3.805281 0.000000 16 O 2.097998 4.033390 5.572527 2.522410 1.452281 17 O 4.151362 5.295787 5.725985 4.803423 1.425912 18 H 1.084670 3.720900 5.570045 1.811571 3.050203 19 H 3.966241 5.588563 5.929494 5.027715 2.801500 16 17 18 19 16 O 0.000000 17 O 2.613166 0.000000 18 H 2.159567 4.316488 0.000000 19 H 3.709824 3.178276 3.712443 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 2.518523 -1.166401 -0.232686 2 6 0 1.432252 -1.400866 0.541036 3 6 0 0.491210 -0.337088 0.881287 4 6 0 0.760071 0.997431 0.353607 5 6 0 1.931177 1.176401 -0.498738 6 6 0 2.776767 0.154341 -0.768590 7 1 0 -1.243799 0.122255 2.087688 8 1 0 3.224770 -1.959479 -0.478829 9 1 0 1.222845 -2.393464 0.938640 10 6 0 -0.676247 -0.625928 1.546783 11 6 0 -0.134765 2.018402 0.528459 12 1 0 2.101632 2.175145 -0.901660 13 1 0 3.658504 0.287313 -1.391625 14 1 0 -0.067300 2.947038 -0.025247 15 16 0 -2.064888 -0.280904 -0.290205 16 8 0 -1.767808 1.132121 -0.445846 17 8 0 -1.814517 -1.380240 -1.163131 18 1 0 -0.889174 2.036087 1.307601 19 1 0 -0.904596 -1.633235 1.871581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573089 0.8107190 0.6893727 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 341.0762535608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\TSexo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001804 -0.000995 -0.001174 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540720552573E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9998 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 0.000004626 -0.000002104 -0.000006576 2 6 -0.000007769 -0.000015332 0.000016010 3 6 0.000154690 -0.000022153 0.000021712 4 6 -0.000038326 0.000083629 -0.000024429 5 6 0.000001498 -0.000009877 -0.000004549 6 6 0.000003565 0.000002468 0.000000087 7 1 0.000039409 -0.000043580 0.000085875 8 1 0.000000414 -0.000000056 -0.000000056 9 1 -0.000000467 0.000001780 -0.000001595 10 6 -0.000016996 0.000072422 0.000102397 11 6 0.000155590 -0.000038662 0.000051989 12 1 -0.000001171 -0.000000598 0.000000317 13 1 -0.000000188 0.000000969 -0.000000834 14 1 -0.000048007 -0.000017531 0.000020527 15 16 -0.000196487 -0.000032657 -0.000204238 16 8 -0.000089156 -0.000069113 -0.000111383 17 8 0.000002265 0.000029341 -0.000049648 18 1 -0.000032178 0.000011393 -0.000000754 19 1 0.000068687 0.000049661 0.000105146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204238 RMS 0.000062444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000866345 RMS 0.000191325 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08375 0.00251 0.00791 0.00863 0.01110 Eigenvalues --- 0.01354 0.01681 0.01892 0.02210 0.02279 Eigenvalues --- 0.02427 0.02716 0.02862 0.03038 0.03215 Eigenvalues --- 0.03648 0.06299 0.07851 0.07949 0.08545 Eigenvalues --- 0.09560 0.10293 0.10804 0.10943 0.11158 Eigenvalues --- 0.11261 0.13788 0.14838 0.15017 0.16494 Eigenvalues --- 0.19312 0.22472 0.24720 0.26264 0.26368 Eigenvalues --- 0.26804 0.27154 0.27491 0.28006 0.28066 Eigenvalues --- 0.29669 0.40565 0.41529 0.43197 0.46022 Eigenvalues --- 0.49300 0.58385 0.63817 0.66531 0.70539 Eigenvalues --- 0.83069 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 R18 1 -0.67231 0.24999 -0.24934 0.24190 0.20210 D17 A29 R7 R20 A25 1 -0.19143 -0.17026 0.15486 -0.15094 0.14632 RFO step: Lambda0=4.821686311D-06 Lambda=-7.05554675D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246602 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00001 0.00000 -0.00014 -0.00014 2.55875 R2 2.73733 0.00004 0.00000 0.00019 0.00019 2.73751 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75988 0.00000 0.00000 0.00021 0.00021 2.76009 R5 2.05901 0.00000 0.00000 0.00003 0.00003 2.05905 R6 2.75905 -0.00015 0.00000 0.00054 0.00054 2.75958 R7 2.59744 -0.00009 0.00000 -0.00037 -0.00037 2.59707 R8 2.75797 -0.00003 0.00000 0.00035 0.00035 2.75832 R9 2.58671 -0.00018 0.00000 -0.00070 -0.00070 2.58600 R10 2.55808 0.00001 0.00000 -0.00018 -0.00018 2.55790 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R13 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R14 2.04606 -0.00006 0.00000 -0.00004 -0.00004 2.04602 R15 2.04711 0.00000 0.00000 -0.00004 -0.00004 2.04707 R16 3.96464 -0.00029 0.00000 0.00805 0.00805 3.97269 R17 2.04973 -0.00002 0.00000 -0.00023 -0.00023 2.04950 R18 2.74441 -0.00001 0.00000 -0.00082 -0.00082 2.74360 R19 2.69458 -0.00005 0.00000 -0.00004 -0.00004 2.69454 R20 4.08099 -0.00006 0.00000 0.00056 0.00056 4.08155 A1 2.10864 0.00000 0.00000 -0.00001 -0.00001 2.10863 A2 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A3 2.05364 0.00000 0.00000 -0.00005 -0.00005 2.05360 A4 2.12221 -0.00005 0.00000 0.00011 0.00011 2.12232 A5 2.11814 0.00003 0.00000 0.00000 0.00000 2.11814 A6 2.04283 0.00002 0.00000 -0.00010 -0.00010 2.04272 A7 2.05208 0.00004 0.00000 -0.00004 -0.00004 2.05203 A8 2.10252 0.00015 0.00000 -0.00026 -0.00026 2.10225 A9 2.12172 -0.00020 0.00000 0.00034 0.00034 2.12206 A10 2.06114 0.00006 0.00000 -0.00023 -0.00023 2.06091 A11 2.11205 -0.00041 0.00000 0.00031 0.00031 2.11235 A12 2.10331 0.00033 0.00000 -0.00008 -0.00008 2.10323 A13 2.12360 -0.00005 0.00000 0.00014 0.00014 2.12374 A14 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A15 2.11796 0.00003 0.00000 0.00001 0.00001 2.11797 A16 2.09821 0.00000 0.00000 0.00005 0.00005 2.09826 A17 2.05766 0.00000 0.00000 -0.00008 -0.00008 2.05758 A18 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A19 2.14289 0.00005 0.00000 0.00028 0.00028 2.14317 A20 2.11750 0.00004 0.00000 0.00034 0.00034 2.11784 A21 1.96288 -0.00003 0.00000 0.00005 0.00005 1.96293 A22 2.13340 0.00000 0.00000 -0.00032 -0.00032 2.13307 A23 1.70564 -0.00087 0.00000 -0.00148 -0.00148 1.70416 A24 2.16349 0.00010 0.00000 0.00063 0.00063 2.16412 A25 1.74491 0.00069 0.00000 0.00287 0.00287 1.74778 A26 1.97850 -0.00008 0.00000 -0.00003 -0.00003 1.97846 A27 2.27655 0.00004 0.00000 0.00054 0.00054 2.27708 A28 2.11821 -0.00054 0.00000 0.00002 0.00001 2.11822 A29 1.98612 -0.00038 0.00000 0.00055 0.00056 1.98667 D1 -0.01473 -0.00005 0.00000 -0.00009 -0.00009 -0.01482 D2 3.12831 -0.00008 0.00000 -0.00009 -0.00009 3.12822 D3 3.13228 0.00001 0.00000 -0.00003 -0.00003 3.13225 D4 -0.00786 -0.00003 0.00000 -0.00004 -0.00004 -0.00790 D5 0.00189 0.00003 0.00000 -0.00030 -0.00030 0.00159 D6 -3.13230 0.00004 0.00000 -0.00029 -0.00029 -3.13259 D7 3.13827 -0.00002 0.00000 -0.00035 -0.00035 3.13792 D8 0.00408 -0.00001 0.00000 -0.00034 -0.00034 0.00373 D9 0.00230 -0.00002 0.00000 0.00075 0.00075 0.00305 D10 3.02017 -0.00018 0.00000 0.00107 0.00107 3.02124 D11 -3.14068 0.00001 0.00000 0.00076 0.00076 -3.13992 D12 -0.12281 -0.00014 0.00000 0.00108 0.00108 -0.12174 D13 0.02159 0.00010 0.00000 -0.00103 -0.00103 0.02057 D14 3.03975 0.00000 0.00000 -0.00108 -0.00108 3.03867 D15 -2.99483 0.00023 0.00000 -0.00130 -0.00130 -2.99613 D16 0.02333 0.00013 0.00000 -0.00135 -0.00135 0.02198 D17 2.79701 0.00015 0.00000 0.00142 0.00142 2.79843 D18 0.04804 -0.00003 0.00000 -0.00071 -0.00071 0.04733 D19 -0.47333 0.00000 0.00000 0.00173 0.00173 -0.47161 D20 3.06089 -0.00018 0.00000 -0.00041 -0.00041 3.06048 D21 -0.03503 -0.00012 0.00000 0.00069 0.00069 -0.03434 D22 3.11738 -0.00008 0.00000 0.00061 0.00061 3.11800 D23 -3.05382 0.00004 0.00000 0.00071 0.00071 -3.05311 D24 0.09859 0.00008 0.00000 0.00063 0.00063 0.09922 D25 -2.90604 0.00034 0.00000 0.00015 0.00015 -2.90590 D26 -1.03869 0.00059 0.00000 0.00253 0.00253 -1.03616 D27 0.37844 0.00014 0.00000 -0.00238 -0.00238 0.37606 D28 0.10914 0.00022 0.00000 0.00009 0.00009 0.10923 D29 1.97650 0.00046 0.00000 0.00247 0.00247 1.97896 D30 -2.88957 0.00002 0.00000 -0.00244 -0.00244 -2.89200 D31 0.02348 0.00005 0.00000 -0.00001 -0.00001 0.02347 D32 -3.12582 0.00004 0.00000 -0.00002 -0.00002 -3.12584 D33 -3.12940 0.00001 0.00000 0.00007 0.00007 -3.12933 D34 0.00449 0.00000 0.00000 0.00006 0.00006 0.00454 D35 0.69795 0.00007 0.00000 0.00003 0.00003 0.69798 D36 2.87574 0.00000 0.00000 0.00005 0.00005 2.87579 D37 -1.78119 -0.00002 0.00000 -0.00084 -0.00084 -1.78203 D38 -2.34448 0.00005 0.00000 -0.00047 -0.00047 -2.34494 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.009155 0.001800 NO RMS Displacement 0.002469 0.001200 NO Predicted change in Energy=-1.116836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545441 -1.104697 0.278146 2 6 0 -1.474116 -1.386234 -0.500569 3 6 0 -0.508901 -0.356258 -0.875787 4 6 0 -0.736287 0.997164 -0.376741 5 6 0 -1.893538 1.227240 0.482552 6 6 0 -2.762989 0.234854 0.784905 7 1 0 1.224585 0.027756 -2.110362 8 1 0 -3.269724 -1.872601 0.550334 9 1 0 -1.295197 -2.393216 -0.876340 10 6 0 0.642457 -0.692032 -1.546881 11 6 0 0.183433 1.989104 -0.583711 12 1 0 -2.033251 2.239397 0.863243 13 1 0 -3.634394 0.405957 1.413176 14 1 0 0.146228 2.931496 -0.050824 15 16 0 2.060059 -0.348296 0.264478 16 8 0 1.804978 1.075142 0.393401 17 8 0 1.789725 -1.422006 1.162934 18 1 0 0.931600 1.968203 -1.368604 19 1 0 0.840465 -1.712418 -1.849969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457483 1.460575 0.000000 4 C 2.849515 2.498061 1.460309 0.000000 5 C 2.429956 2.823595 2.503951 1.459640 0.000000 6 C 1.448630 2.437533 2.861508 2.457247 1.353585 7 H 4.604403 3.445836 2.162549 2.791095 4.229026 8 H 1.090113 2.136623 3.457638 3.938695 3.392269 9 H 2.134533 1.089600 2.183451 3.472269 3.913093 10 C 3.696446 2.461009 1.374312 2.474579 3.772727 11 C 4.214399 3.761289 2.462795 1.368455 2.455843 12 H 3.433314 3.913799 3.476391 2.182389 1.090371 13 H 2.180868 3.397230 3.948295 3.457217 2.138023 14 H 4.862526 4.633636 3.452403 2.150976 2.711020 15 S 4.667222 3.762048 2.810662 3.168750 4.261549 16 O 4.867354 4.196429 3.002296 2.656544 3.702716 17 O 4.435899 3.663493 3.252058 3.821481 4.587794 18 H 4.923852 4.218199 2.778674 2.169921 3.457920 19 H 4.045067 2.698993 2.146855 3.463868 4.642953 6 7 8 9 10 6 C 0.000000 7 H 4.932161 0.000000 8 H 2.180176 5.557830 0.000000 9 H 3.438154 3.705835 2.491023 0.000000 10 C 4.230060 1.083734 4.593170 2.664236 0.000000 11 C 3.692142 2.694726 5.303124 4.634297 2.885636 12 H 2.134678 4.934286 4.305265 5.003197 4.643424 13 H 1.087817 6.013987 2.463596 4.306866 5.315916 14 H 4.053871 3.719713 5.925324 5.577790 3.951505 15 S 4.885970 2.545446 5.550838 4.091565 2.325676 16 O 4.661082 2.775374 5.870811 4.822119 2.870375 17 O 4.859557 3.624315 5.116281 3.823432 3.031861 18 H 4.614336 2.097947 6.007097 4.921679 2.681835 19 H 4.870248 1.800987 4.762433 2.443868 1.082708 11 12 13 14 15 11 C 0.000000 12 H 2.658949 0.000000 13 H 4.590176 2.495514 0.000000 14 H 1.083262 2.462650 4.776478 0.000000 15 S 3.115219 4.879535 5.857918 3.810407 0.000000 16 O 2.102257 4.038347 5.574452 2.528802 1.451848 17 O 4.155312 5.301965 5.729322 4.809082 1.425889 18 H 1.084549 3.720891 5.570208 1.811433 3.050663 19 H 3.966909 5.588972 5.929586 5.028402 2.796270 16 17 18 19 16 O 0.000000 17 O 2.613076 0.000000 18 H 2.159863 4.317243 0.000000 19 H 3.705872 3.172226 3.713083 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 2.515771 -1.170598 -0.231227 2 6 0 1.428071 -1.401891 0.541309 3 6 0 0.489637 -0.335393 0.880722 4 6 0 0.762410 0.998435 0.352518 5 6 0 1.935362 1.173856 -0.498342 6 6 0 2.778387 0.149473 -0.766930 7 1 0 -1.245253 0.128708 2.085457 8 1 0 3.220002 -1.965686 -0.476669 9 1 0 1.215338 -2.393901 0.938659 10 6 0 -0.678471 -0.621121 1.546018 11 6 0 -0.129820 2.021559 0.525176 12 1 0 2.109114 2.172069 -0.901193 13 1 0 3.661343 0.279872 -1.388806 14 1 0 -0.058907 2.949408 -0.029371 15 16 0 -2.065235 -0.279555 -0.289463 16 8 0 -1.766793 1.132303 -0.449005 17 8 0 -1.816857 -1.381955 -1.159050 18 1 0 -0.886888 2.041400 1.301515 19 1 0 -0.909879 -1.627710 1.870804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575712 0.8108692 0.6889866 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 341.0719085799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\TSexo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000882 0.000131 0.000728 Ang= 0.13 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) = -0.540825634010E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9998 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 -0.000005462 0.000009201 0.000009228 2 6 0.000011100 0.000002428 -0.000006121 3 6 -0.000026385 0.000008305 0.000033271 4 6 -0.000053927 -0.000043995 -0.000013622 5 6 0.000013907 0.000005202 -0.000013679 6 6 -0.000005021 -0.000014736 -0.000001265 7 1 -0.000006784 -0.000001746 -0.000004655 8 1 -0.000000240 0.000000343 -0.000000414 9 1 -0.000002009 0.000000975 -0.000003655 10 6 0.000033986 0.000011748 0.000003256 11 6 0.000078002 0.000017127 0.000018651 12 1 -0.000000210 0.000000013 -0.000000788 13 1 0.000000729 -0.000000416 0.000000448 14 1 -0.000014902 0.000006191 0.000010618 15 16 0.000000412 -0.000056644 -0.000010250 16 8 -0.000016513 0.000056454 -0.000016874 17 8 -0.000000744 -0.000000342 -0.000000158 18 1 -0.000006314 0.000000006 -0.000010727 19 1 0.000000376 -0.000000114 0.000006735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078002 RMS 0.000020379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000056738 RMS 0.000013500 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07607 0.00366 0.00766 0.00863 0.01107 Eigenvalues --- 0.01341 0.01684 0.01885 0.02224 0.02279 Eigenvalues --- 0.02452 0.02704 0.02796 0.03038 0.03189 Eigenvalues --- 0.03634 0.06264 0.07850 0.07921 0.08542 Eigenvalues --- 0.09558 0.10292 0.10804 0.10943 0.11158 Eigenvalues --- 0.11261 0.13787 0.14838 0.15013 0.16494 Eigenvalues --- 0.19312 0.22271 0.24633 0.26264 0.26367 Eigenvalues --- 0.26800 0.27151 0.27491 0.27997 0.28065 Eigenvalues --- 0.29636 0.40558 0.41533 0.43171 0.46014 Eigenvalues --- 0.49344 0.58439 0.63817 0.66531 0.70538 Eigenvalues --- 0.83140 Eigenvectors required to have negative eigenvalues: R16 D19 D30 D27 D17 1 -0.65004 -0.26335 0.23325 0.23130 -0.20271 R18 A29 A25 D18 R7 1 0.19939 -0.18364 0.15910 0.15656 0.15483 RFO step: Lambda0=6.776460630D-08 Lambda=-1.02811178D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039222 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 0.00000 0.00000 2.55875 R2 2.73751 -0.00001 0.00000 -0.00001 -0.00001 2.73751 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 0.00001 0.00001 2.76009 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05904 R6 2.75958 -0.00003 0.00000 -0.00001 -0.00001 2.75957 R7 2.59707 0.00002 0.00000 -0.00001 -0.00001 2.59707 R8 2.75832 -0.00001 0.00000 0.00002 0.00002 2.75834 R9 2.58600 0.00004 0.00000 0.00004 0.00004 2.58605 R10 2.55790 0.00001 0.00000 0.00000 0.00000 2.55791 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04796 0.00000 0.00000 -0.00001 -0.00001 2.04795 R14 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R15 2.04707 0.00001 0.00000 0.00004 0.00004 2.04711 R16 3.97269 -0.00002 0.00000 0.00049 0.00049 3.97317 R17 2.04950 0.00000 0.00000 -0.00003 -0.00003 2.04947 R18 2.74360 0.00006 0.00000 0.00000 0.00000 2.74359 R19 2.69454 0.00000 0.00000 -0.00002 -0.00002 2.69452 R20 4.08155 -0.00001 0.00000 -0.00001 -0.00001 4.08154 A1 2.10863 0.00000 0.00000 -0.00002 -0.00002 2.10861 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 0.00001 0.00001 2.05360 A4 2.12232 -0.00001 0.00000 0.00001 0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04272 0.00000 0.00000 -0.00002 -0.00002 2.04271 A7 2.05203 0.00001 0.00000 0.00002 0.00002 2.05206 A8 2.10225 0.00002 0.00000 -0.00004 -0.00004 2.10221 A9 2.12206 -0.00003 0.00000 0.00003 0.00003 2.12209 A10 2.06091 0.00000 0.00000 -0.00005 -0.00005 2.06086 A11 2.11235 -0.00003 0.00000 0.00015 0.00015 2.11250 A12 2.10323 0.00002 0.00000 -0.00014 -0.00014 2.10310 A13 2.12374 0.00000 0.00000 0.00004 0.00004 2.12378 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11797 0.00000 0.00000 -0.00002 -0.00002 2.11794 A16 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A17 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14317 0.00000 0.00000 -0.00003 -0.00003 2.14314 A20 2.11784 0.00000 0.00000 -0.00002 -0.00002 2.11782 A21 1.96293 0.00000 0.00000 0.00012 0.00012 1.96304 A22 2.13307 -0.00001 0.00000 -0.00021 -0.00021 2.13287 A23 1.70416 -0.00003 0.00000 0.00024 0.00024 1.70441 A24 2.16412 0.00000 0.00000 0.00007 0.00007 2.16419 A25 1.74778 0.00003 0.00000 -0.00042 -0.00042 1.74736 A26 1.97846 0.00001 0.00000 0.00019 0.00019 1.97866 A27 2.27708 0.00000 0.00000 0.00001 0.00001 2.27710 A28 2.11822 -0.00002 0.00000 0.00025 0.00025 2.11848 A29 1.98667 -0.00001 0.00000 0.00082 0.00082 1.98749 D1 -0.01482 0.00000 0.00000 0.00019 0.00019 -0.01463 D2 3.12822 0.00000 0.00000 0.00035 0.00035 3.12857 D3 3.13225 0.00000 0.00000 0.00006 0.00006 3.13230 D4 -0.00790 0.00000 0.00000 0.00021 0.00021 -0.00769 D5 0.00159 0.00000 0.00000 0.00009 0.00009 0.00168 D6 -3.13259 0.00000 0.00000 0.00002 0.00002 -3.13257 D7 3.13792 0.00000 0.00000 0.00022 0.00022 3.13814 D8 0.00373 0.00000 0.00000 0.00015 0.00015 0.00389 D9 0.00305 0.00000 0.00000 -0.00040 -0.00040 0.00266 D10 3.02124 -0.00001 0.00000 -0.00027 -0.00027 3.02096 D11 -3.13992 0.00000 0.00000 -0.00055 -0.00055 -3.14047 D12 -0.12174 -0.00001 0.00000 -0.00042 -0.00042 -0.12216 D13 0.02057 0.00000 0.00000 0.00033 0.00033 0.02089 D14 3.03867 0.00000 0.00000 -0.00001 -0.00001 3.03866 D15 -2.99613 0.00001 0.00000 0.00021 0.00021 -2.99592 D16 0.02198 0.00000 0.00000 -0.00013 -0.00013 0.02184 D17 2.79843 0.00000 0.00000 -0.00014 -0.00014 2.79829 D18 0.04733 0.00000 0.00000 -0.00036 -0.00036 0.04697 D19 -0.47161 -0.00001 0.00000 -0.00001 -0.00001 -0.47162 D20 3.06048 -0.00001 0.00000 -0.00023 -0.00023 3.06025 D21 -0.03434 -0.00001 0.00000 -0.00007 -0.00007 -0.03440 D22 3.11800 0.00000 0.00000 -0.00003 -0.00003 3.11796 D23 -3.05311 0.00001 0.00000 0.00025 0.00025 -3.05287 D24 0.09922 0.00001 0.00000 0.00028 0.00028 0.09950 D25 -2.90590 0.00001 0.00000 0.00100 0.00100 -2.90490 D26 -1.03616 0.00003 0.00000 0.00058 0.00058 -1.03558 D27 0.37606 0.00002 0.00000 0.00048 0.00048 0.37655 D28 0.10923 0.00001 0.00000 0.00066 0.00066 0.10988 D29 1.97896 0.00002 0.00000 0.00024 0.00024 1.97920 D30 -2.89200 0.00001 0.00000 0.00014 0.00014 -2.89186 D31 0.02347 0.00000 0.00000 -0.00015 -0.00015 0.02332 D32 -3.12584 0.00000 0.00000 -0.00008 -0.00008 -3.12592 D33 -3.12933 0.00000 0.00000 -0.00018 -0.00018 -3.12952 D34 0.00454 0.00000 0.00000 -0.00011 -0.00011 0.00443 D35 0.69798 0.00000 0.00000 -0.00127 -0.00127 0.69670 D36 2.87579 -0.00001 0.00000 -0.00154 -0.00154 2.87426 D37 -1.78203 0.00000 0.00000 0.00104 0.00104 -1.78099 D38 -2.34494 0.00000 0.00000 0.00075 0.00075 -2.34420 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001492 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-1.752319D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1023 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0001 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8154 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5215 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0395 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5729 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4503 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5851 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0813 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0288 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5063 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6816 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9649 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3505 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2216 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8906 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7948 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3435 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4673 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2162 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6413 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9949 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1406 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3577 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4673 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3652 -DE/DX = 0.0 ! ! A29 A(15,16,18) 113.828 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8489 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2338 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4646 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4527 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0912 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4843 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7894 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.214 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.175 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1041 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9042 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9751 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1783 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.103 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6656 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2591 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3384 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7117 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.021 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.3523 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9674 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.648 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9306 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.6848 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4956 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -59.3676 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5468 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2581 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 113.3861 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.6995 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3445 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.0974 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.2977 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2604 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 39.9911 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 164.7708 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) -102.1025 -DE/DX = 0.0 ! ! D38 D(17,15,16,18) -134.3554 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545441 -1.104697 0.278146 2 6 0 -1.474116 -1.386234 -0.500569 3 6 0 -0.508901 -0.356258 -0.875787 4 6 0 -0.736287 0.997164 -0.376741 5 6 0 -1.893538 1.227240 0.482552 6 6 0 -2.762989 0.234854 0.784905 7 1 0 1.224585 0.027756 -2.110362 8 1 0 -3.269724 -1.872601 0.550334 9 1 0 -1.295197 -2.393216 -0.876340 10 6 0 0.642457 -0.692032 -1.546881 11 6 0 0.183433 1.989104 -0.583711 12 1 0 -2.033251 2.239397 0.863243 13 1 0 -3.634394 0.405957 1.413176 14 1 0 0.146228 2.931496 -0.050824 15 16 0 2.060059 -0.348296 0.264478 16 8 0 1.804978 1.075142 0.393401 17 8 0 1.789725 -1.422006 1.162934 18 1 0 0.931600 1.968203 -1.368604 19 1 0 0.840465 -1.712418 -1.849969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457483 1.460575 0.000000 4 C 2.849515 2.498061 1.460309 0.000000 5 C 2.429956 2.823595 2.503951 1.459640 0.000000 6 C 1.448630 2.437533 2.861508 2.457247 1.353585 7 H 4.604403 3.445836 2.162549 2.791095 4.229026 8 H 1.090113 2.136623 3.457638 3.938695 3.392269 9 H 2.134533 1.089600 2.183451 3.472269 3.913093 10 C 3.696446 2.461009 1.374312 2.474579 3.772727 11 C 4.214399 3.761289 2.462795 1.368455 2.455843 12 H 3.433314 3.913799 3.476391 2.182389 1.090371 13 H 2.180868 3.397230 3.948295 3.457217 2.138023 14 H 4.862526 4.633636 3.452403 2.150976 2.711020 15 S 4.667222 3.762048 2.810662 3.168750 4.261549 16 O 4.867354 4.196429 3.002296 2.656544 3.702716 17 O 4.435899 3.663493 3.252058 3.821481 4.587794 18 H 4.923852 4.218199 2.778674 2.169921 3.457920 19 H 4.045067 2.698993 2.146855 3.463868 4.642953 6 7 8 9 10 6 C 0.000000 7 H 4.932161 0.000000 8 H 2.180176 5.557830 0.000000 9 H 3.438154 3.705835 2.491023 0.000000 10 C 4.230060 1.083734 4.593170 2.664236 0.000000 11 C 3.692142 2.694726 5.303124 4.634297 2.885636 12 H 2.134678 4.934286 4.305265 5.003197 4.643424 13 H 1.087817 6.013987 2.463596 4.306866 5.315916 14 H 4.053871 3.719713 5.925324 5.577790 3.951505 15 S 4.885970 2.545446 5.550838 4.091565 2.325676 16 O 4.661082 2.775374 5.870811 4.822119 2.870375 17 O 4.859557 3.624315 5.116281 3.823432 3.031861 18 H 4.614336 2.097947 6.007097 4.921679 2.681835 19 H 4.870248 1.800987 4.762433 2.443868 1.082708 11 12 13 14 15 11 C 0.000000 12 H 2.658949 0.000000 13 H 4.590176 2.495514 0.000000 14 H 1.083262 2.462650 4.776478 0.000000 15 S 3.115219 4.879535 5.857918 3.810407 0.000000 16 O 2.102257 4.038347 5.574452 2.528802 1.451848 17 O 4.155312 5.301965 5.729322 4.809082 1.425889 18 H 1.084549 3.720891 5.570208 1.811433 3.050663 19 H 3.966909 5.588972 5.929586 5.028402 2.796270 16 17 18 19 16 O 0.000000 17 O 2.613076 0.000000 18 H 2.159863 4.317243 0.000000 19 H 3.705872 3.172226 3.713083 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 2.515771 -1.170598 -0.231227 2 6 0 1.428071 -1.401891 0.541309 3 6 0 0.489637 -0.335393 0.880722 4 6 0 0.762410 0.998435 0.352518 5 6 0 1.935362 1.173856 -0.498342 6 6 0 2.778387 0.149473 -0.766930 7 1 0 -1.245253 0.128708 2.085457 8 1 0 3.220002 -1.965686 -0.476669 9 1 0 1.215338 -2.393901 0.938659 10 6 0 -0.678471 -0.621121 1.546018 11 6 0 -0.129820 2.021559 0.525176 12 1 0 2.109114 2.172069 -0.901193 13 1 0 3.661343 0.279872 -1.388806 14 1 0 -0.058907 2.949408 -0.029371 15 16 0 -2.065235 -0.279555 -0.289463 16 8 0 -1.766793 1.132303 -0.449005 17 8 0 -1.816857 -1.381955 -1.159050 18 1 0 -0.886888 2.041400 1.301515 19 1 0 -0.909879 -1.627710 1.870804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575712 0.8108692 0.6889866 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20815 0.21282 0.21435 0.21469 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 1 1 C 1S 0.01746 0.28011 -0.16945 0.37493 -0.15788 2 1PX -0.00949 -0.07615 0.03875 -0.01540 0.08768 3 1PY 0.00542 0.07244 -0.03901 0.06647 0.07893 4 1PZ 0.00376 0.03007 -0.01486 -0.00703 -0.07868 5 2 C 1S 0.03682 0.30291 -0.16240 0.15009 -0.36705 6 1PX -0.01455 0.00721 -0.01903 0.15419 0.04007 7 1PY 0.01571 0.10459 -0.04559 -0.00645 -0.01963 8 1PZ 0.00064 -0.03298 0.02464 -0.09602 -0.01963 9 3 C 1S 0.09732 0.38043 -0.12683 -0.27185 -0.31005 10 1PX -0.03427 0.03683 -0.04716 0.15043 0.04022 11 1PY 0.00679 0.03575 0.01152 -0.08261 0.18562 12 1PZ -0.00918 -0.04392 0.02571 -0.06010 -0.06055 13 4 C 1S 0.06826 0.38384 -0.10971 -0.27891 0.29198 14 1PX -0.02356 0.01059 -0.04876 0.16613 0.03748 15 1PY -0.01773 -0.05937 0.03625 -0.04587 0.19158 16 1PZ 0.00482 -0.00585 0.01389 -0.08311 -0.08854 17 5 C 1S 0.02357 0.30720 -0.15153 0.14485 0.38241 18 1PX -0.01038 -0.03227 -0.00481 0.13183 -0.03101 19 1PY -0.00768 -0.09032 0.05332 -0.10972 0.01345 20 1PZ 0.00675 0.04647 -0.01384 -0.05439 0.01745 21 6 C 1S 0.01506 0.27687 -0.16411 0.36622 0.17682 22 1PX -0.00852 -0.09258 0.04632 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-0.20569 -0.15390 -0.22696 0.06313 -0.09176 24 1PZ 0.03404 -0.03768 0.02126 -0.05286 0.07413 25 7 H 1S -0.13515 0.20959 -0.07438 -0.10496 0.18001 26 8 H 1S 0.15056 0.18166 0.05576 -0.11080 0.16356 27 9 H 1S 0.11608 -0.07446 -0.25269 0.02448 -0.06670 28 10 C 1S -0.33197 0.31794 -0.16508 -0.09027 0.23978 29 1PX -0.02961 -0.09550 0.07805 0.16675 -0.10614 30 1PY 0.00325 0.02335 0.14304 -0.01671 0.00493 31 1PZ 0.01045 0.05888 -0.08023 -0.02333 0.13811 32 11 C 1S 0.36731 0.27438 -0.15001 0.12064 -0.20910 33 1PX 0.01721 -0.09138 0.02580 -0.14439 0.10422 34 1PY -0.00267 0.05762 -0.17516 0.07423 -0.11822 35 1PZ -0.00293 0.05005 0.04922 0.02344 -0.07172 36 12 H 1S -0.12570 -0.06552 -0.24985 -0.04261 0.05750 37 13 H 1S -0.12721 0.19355 0.05820 0.12451 -0.15390 38 14 H 1S 0.16779 0.13579 -0.17392 0.08558 -0.13452 39 15 S 1S -0.04027 0.03298 -0.00680 -0.41633 -0.31014 40 1PX -0.01673 0.03053 0.00521 0.01562 0.02093 41 1PY 0.00273 -0.03437 0.01494 -0.00278 -0.00063 42 1PZ -0.05382 0.07902 -0.02594 -0.08780 -0.00341 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00103 -0.00489 0.00107 45 1D-1 0.00823 0.00405 0.00034 0.01274 -0.00116 46 1D+2 -0.00409 0.01051 0.00029 -0.00765 -0.00642 47 1D-2 0.00227 -0.00063 0.00224 0.00005 -0.00124 48 16 O 1S 0.05735 -0.05198 -0.03172 0.41801 0.29725 49 1PX 0.03528 0.04910 -0.00433 0.07440 0.01838 50 1PY 0.03723 0.03399 -0.03258 0.25311 0.15718 51 1PZ 0.00901 0.05790 -0.01114 -0.02181 -0.04160 52 17 O 1S 0.06577 -0.01846 -0.00143 0.40030 0.31363 53 1PX -0.00669 0.00848 0.00029 0.03158 0.03583 54 1PY 0.00565 -0.00716 0.00764 -0.14185 -0.15210 55 1PZ -0.01140 0.02219 -0.01044 -0.13648 -0.11188 56 18 H 1S 0.15467 0.19281 -0.06939 0.12466 -0.16433 57 19 H 1S -0.14839 0.15595 -0.17929 -0.06042 0.15030 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 1 1 C 1S 0.03724 -0.02566 0.18476 -0.01435 -0.02112 2 1PX 0.25917 -0.12184 0.10283 -0.04056 0.13825 3 1PY -0.22768 -0.24829 -0.12718 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-0.00508 43 1D 0 -0.00268 -0.00281 0.00171 -0.01157 0.01558 44 1D+1 -0.00337 0.00291 -0.00067 -0.01491 0.01176 45 1D-1 -0.01246 0.01549 0.00858 0.01638 0.06066 46 1D+2 -0.00075 0.00394 0.00909 0.03262 -0.01039 47 1D-2 0.00189 0.00698 -0.00375 0.00077 -0.02736 48 16 O 1S -0.01550 -0.02771 0.00332 0.09501 0.27020 49 1PX -0.02259 0.07666 0.04008 0.45806 -0.05689 50 1PY -0.06268 -0.00542 0.04550 0.12536 0.48177 51 1PZ -0.09603 0.13703 0.01604 0.15935 -0.00971 52 17 O 1S -0.00681 0.05632 -0.05062 -0.08547 -0.25809 53 1PX 0.00317 0.04406 0.01652 0.29438 -0.30347 54 1PY 0.02292 -0.05178 0.05080 -0.00573 0.20703 55 1PZ -0.04023 0.00121 0.03789 0.26848 0.35882 56 18 H 1S -0.19352 0.16450 0.10393 -0.08825 0.09175 57 19 H 1S -0.07792 -0.21220 -0.17340 0.02484 0.06879 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 1 1 C 1S -0.02189 0.03193 0.05402 -0.04944 0.00716 2 1PX 0.17883 -0.23984 -0.09799 -0.13002 0.09946 3 1PY -0.04135 0.11247 0.13248 0.02563 0.33994 4 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-0.01243 0.00828 44 1D+1 0.01743 -0.00049 0.03381 0.02085 -0.01474 45 1D-1 0.01012 0.00269 0.02949 0.00884 0.02580 46 1D+2 -0.04061 0.00250 -0.05450 -0.01557 0.00858 47 1D-2 0.00598 -0.00167 -0.00104 -0.00288 -0.00701 48 16 O 1S -0.08594 0.05080 0.05638 0.05397 0.03584 49 1PX -0.12499 0.02929 -0.23410 -0.11584 0.12711 50 1PY -0.12777 0.06848 0.09121 0.10277 0.05874 51 1PZ 0.40032 -0.05073 0.28481 0.05786 0.02334 52 17 O 1S 0.20935 -0.04068 0.06782 0.02793 -0.06074 53 1PX 0.03634 -0.02999 -0.24968 -0.14137 0.10618 54 1PY -0.37230 0.03578 -0.27007 -0.14088 0.12753 55 1PZ 0.02244 0.05628 0.17372 0.10467 0.08059 56 18 H 1S 0.12422 -0.11240 -0.01189 -0.27507 0.09305 57 19 H 1S 0.00474 0.02792 0.00605 -0.28430 -0.27242 21 22 23 24 25 O O O O O Eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 1 1 C 1S -0.00161 0.03049 0.00691 0.01486 0.00819 2 1PX 0.11087 0.28671 -0.07772 0.02803 0.05017 3 1PY -0.03916 -0.07544 -0.01373 0.31423 0.07625 4 1PZ 0.32496 -0.08934 -0.24460 -0.01778 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826397 Mulliken charges: 1 1 C -0.058259 2 C -0.243054 3 C 0.191615 4 C -0.142082 5 C -0.079197 6 C -0.209112 7 H 0.173318 8 H 0.142541 9 H 0.161786 10 C -0.529710 11 C -0.101253 12 H 0.143510 13 H 0.153605 14 H 0.147417 15 S 1.191540 16 O -0.645435 17 O -0.621929 18 H 0.151095 19 H 0.173603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084282 2 C -0.081268 3 C 0.191615 4 C -0.142082 5 C 0.064313 6 C -0.055506 10 C -0.182789 11 C 0.197259 15 S 1.191540 16 O -0.645435 17 O -0.621929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4327 Y= 1.3993 Z= 2.4967 Tot= 2.8946 N-N= 3.410719085799D+02 E-N=-6.107237250725D+02 KE=-3.438876236294D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166866 -0.910271 2 O -1.097435 -1.073312 3 O -1.081529 -0.901503 4 O -1.015901 -1.014794 5 O -0.989757 -1.004415 6 O -0.902936 -0.910540 7 O -0.846334 -0.860963 8 O -0.773032 -0.778209 9 O -0.746415 -0.663260 10 O -0.713352 -0.678525 11 O -0.633007 -0.623531 12 O -0.610605 -0.581177 13 O -0.591271 -0.608792 14 O -0.564129 -0.457104 15 O -0.542232 -0.411880 16 O -0.534583 -0.438514 17 O -0.527141 -0.524072 18 O -0.517148 -0.439508 19 O -0.510292 -0.510815 20 O -0.496212 -0.483927 21 O -0.478653 -0.444108 22 O -0.454129 -0.442650 23 O -0.439627 -0.332846 24 O -0.433483 -0.429659 25 O -0.424430 -0.287671 26 O -0.399855 -0.381494 27 O -0.378249 -0.372071 28 O -0.341864 -0.293151 29 O -0.310608 -0.335618 30 V -0.035455 -0.293158 31 V -0.008138 -0.172503 32 V 0.022670 -0.138782 33 V 0.031837 -0.272291 34 V 0.045141 -0.197265 35 V 0.093215 -0.224201 36 V 0.104189 -0.046760 37 V 0.140930 -0.216701 38 V 0.143116 -0.210919 39 V 0.158670 -0.229719 40 V 0.169291 -0.198200 41 V 0.181685 -0.213903 42 V 0.187306 -0.207653 43 V 0.193704 -0.211957 44 V 0.206815 -0.223396 45 V 0.208152 -0.236812 46 V 0.212821 -0.253392 47 V 0.214349 -0.248243 48 V 0.214694 -0.242288 49 V 0.223195 -0.221068 50 V 0.224984 -0.220834 51 V 0.226766 -0.233541 52 V 0.233133 -0.242225 53 V 0.284554 -0.064587 54 V 0.293991 -0.120920 55 V 0.300034 -0.096035 56 V 0.305184 -0.103162 57 V 0.335961 -0.038828 Total kinetic energy from orbitals=-3.438876236294D+01 1|1| IMPERIAL COLLEGE-CHWS-103|FTS|RPM6|ZDO|C8H8O2S1|LO915|14-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||TSexo||0,1|C,-2.5454411817,-1.1046973479, 0.2781464535|C,-1.4741157537,-1.3862344058,-0.5005694763|C,-0.50890051 48,-0.3562584963,-0.875786831|C,-0.736286901,0.9971636469,-0.376741147 3|C,-1.8935384736,1.2272395359,0.4825516991|C,-2.7629893664,0.23485373 21,0.7849051851|H,1.2245854312,0.0277555521,-2.1103620048|H,-3.2697239 497,-1.8726009101,0.5503335837|H,-1.2951967733,-2.3932159892,-0.876340 2343|C,0.6424566422,-0.6920322328,-1.546880923|C,0.1834331129,1.989104 4637,-0.5837111535|H,-2.033250665,2.2393974037,0.8632427351|H,-3.63439 37064,0.4059565406,1.4131759409|H,0.1462278882,2.9314962385,-0.0508235 546|S,2.0600591785,-0.3482958824,0.2644775008|O,1.8049782058,1.0751421 755,0.3934005531|O,1.7897246267,-1.4220063482,1.1629342169|H,0.9316000 002,1.9682029891,-1.368604104|H,0.8404651999,-1.7124176655,-1.84996943 96||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=3.036e-009|R MSF=2.038e-005|Dipole=-0.1655422,0.5319218,-0.9932631|PG=C01 [X(C8H8O2 S1)]||@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See 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 Wed Mar 14 11:03:49 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\TSexo.chk" ----- TSexo ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5454411817,-1.1046973479,0.2781464535 C,0,-1.4741157537,-1.3862344058,-0.5005694763 C,0,-0.5089005148,-0.3562584963,-0.875786831 C,0,-0.736286901,0.9971636469,-0.3767411473 C,0,-1.8935384736,1.2272395359,0.4825516991 C,0,-2.7629893664,0.2348537321,0.7849051851 H,0,1.2245854312,0.0277555521,-2.1103620048 H,0,-3.2697239497,-1.8726009101,0.5503335837 H,0,-1.2951967733,-2.3932159892,-0.8763402343 C,0,0.6424566422,-0.6920322328,-1.546880923 C,0,0.1834331129,1.9891044637,-0.5837111535 H,0,-2.033250665,2.2393974037,0.8632427351 H,0,-3.6343937064,0.4059565406,1.4131759409 H,0,0.1462278882,2.9314962385,-0.0508235546 S,0,2.0600591785,-0.3482958824,0.2644775008 O,0,1.8049782058,1.0751421755,0.3934005531 O,0,1.7897246267,-1.4220063482,1.1629342169 H,0,0.9316000002,1.9682029891,-1.368604104 H,0,0.8404651999,-1.7124176655,-1.8499694396 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.1023 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.1599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8154 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5215 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6624 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6001 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3604 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0395 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5729 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4503 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5851 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0813 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0288 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5063 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6816 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9649 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3505 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2216 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8906 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7948 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.3435 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4673 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2162 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.6413 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.9949 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 100.1406 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3577 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4673 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.3652 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 113.828 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8489 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2338 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4646 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4527 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0912 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4843 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7894 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.214 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.175 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1041 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9042 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9751 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1783 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.103 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6656 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2591 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3384 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 2.7117 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.021 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 175.3523 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9674 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.648 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9306 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.6848 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4956 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -59.3676 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 21.5468 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.2581 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 113.3861 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.6995 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3445 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.0974 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2977 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2604 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 39.9911 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 164.7708 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) -102.1025 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) -134.3554 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 -2.545441 -1.104697 0.278146 2 6 0 -1.474116 -1.386234 -0.500569 3 6 0 -0.508901 -0.356258 -0.875787 4 6 0 -0.736287 0.997164 -0.376741 5 6 0 -1.893538 1.227240 0.482552 6 6 0 -2.762989 0.234854 0.784905 7 1 0 1.224585 0.027756 -2.110362 8 1 0 -3.269724 -1.872601 0.550334 9 1 0 -1.295197 -2.393216 -0.876340 10 6 0 0.642457 -0.692032 -1.546881 11 6 0 0.183433 1.989104 -0.583711 12 1 0 -2.033251 2.239397 0.863243 13 1 0 -3.634394 0.405957 1.413176 14 1 0 0.146228 2.931496 -0.050824 15 16 0 2.060059 -0.348296 0.264478 16 8 0 1.804978 1.075142 0.393401 17 8 0 1.789725 -1.422006 1.162934 18 1 0 0.931600 1.968203 -1.368604 19 1 0 0.840465 -1.712418 -1.849969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457483 1.460575 0.000000 4 C 2.849515 2.498061 1.460309 0.000000 5 C 2.429956 2.823595 2.503951 1.459640 0.000000 6 C 1.448630 2.437533 2.861508 2.457247 1.353585 7 H 4.604403 3.445836 2.162549 2.791095 4.229026 8 H 1.090113 2.136623 3.457638 3.938695 3.392269 9 H 2.134533 1.089600 2.183451 3.472269 3.913093 10 C 3.696446 2.461009 1.374312 2.474579 3.772727 11 C 4.214399 3.761289 2.462795 1.368455 2.455843 12 H 3.433314 3.913799 3.476391 2.182389 1.090371 13 H 2.180868 3.397230 3.948295 3.457217 2.138023 14 H 4.862526 4.633636 3.452403 2.150976 2.711020 15 S 4.667222 3.762048 2.810662 3.168750 4.261549 16 O 4.867354 4.196429 3.002296 2.656544 3.702716 17 O 4.435899 3.663493 3.252058 3.821481 4.587794 18 H 4.923852 4.218199 2.778674 2.169921 3.457920 19 H 4.045067 2.698993 2.146855 3.463868 4.642953 6 7 8 9 10 6 C 0.000000 7 H 4.932161 0.000000 8 H 2.180176 5.557830 0.000000 9 H 3.438154 3.705835 2.491023 0.000000 10 C 4.230060 1.083734 4.593170 2.664236 0.000000 11 C 3.692142 2.694726 5.303124 4.634297 2.885636 12 H 2.134678 4.934286 4.305265 5.003197 4.643424 13 H 1.087817 6.013987 2.463596 4.306866 5.315916 14 H 4.053871 3.719713 5.925324 5.577790 3.951505 15 S 4.885970 2.545446 5.550838 4.091565 2.325676 16 O 4.661082 2.775374 5.870811 4.822119 2.870375 17 O 4.859557 3.624315 5.116281 3.823432 3.031861 18 H 4.614336 2.097947 6.007097 4.921679 2.681835 19 H 4.870248 1.800987 4.762433 2.443868 1.082708 11 12 13 14 15 11 C 0.000000 12 H 2.658949 0.000000 13 H 4.590176 2.495514 0.000000 14 H 1.083262 2.462650 4.776478 0.000000 15 S 3.115219 4.879535 5.857918 3.810407 0.000000 16 O 2.102257 4.038347 5.574452 2.528802 1.451848 17 O 4.155312 5.301965 5.729322 4.809082 1.425889 18 H 1.084549 3.720891 5.570208 1.811433 3.050663 19 H 3.966909 5.588972 5.929586 5.028402 2.796270 16 17 18 19 16 O 0.000000 17 O 2.613076 0.000000 18 H 2.159863 4.317243 0.000000 19 H 3.705872 3.172226 3.713083 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 2.515771 -1.170598 -0.231227 2 6 0 1.428071 -1.401891 0.541309 3 6 0 0.489637 -0.335393 0.880722 4 6 0 0.762410 0.998435 0.352518 5 6 0 1.935362 1.173856 -0.498342 6 6 0 2.778387 0.149473 -0.766930 7 1 0 -1.245253 0.128708 2.085457 8 1 0 3.220002 -1.965686 -0.476669 9 1 0 1.215338 -2.393901 0.938659 10 6 0 -0.678471 -0.621121 1.546018 11 6 0 -0.129820 2.021559 0.525176 12 1 0 2.109114 2.172069 -0.901193 13 1 0 3.661343 0.279872 -1.388806 14 1 0 -0.058907 2.949408 -0.029371 15 16 0 -2.065235 -0.279555 -0.289463 16 8 0 -1.766793 1.132303 -0.449005 17 8 0 -1.816857 -1.381955 -1.159050 18 1 0 -0.886888 2.041400 1.301515 19 1 0 -0.909879 -1.627710 1.870804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575712 0.8108692 0.6889866 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.754118782643 -2.212108763301 -0.436956252139 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 2.698663501937 -2.649189441006 1.022925119500 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.925279319240 -0.633800386989 1.664324210346 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.440746821885 1.886769316837 0.666162434223 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.657303487524 2.218266389164 -0.941730469023 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.250390124171 0.282462098858 -1.449286798413 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.353186947589 0.243223179306 3.940941936557 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.084921717379 -3.714607387760 -0.900773575468 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.296656916906 -4.523818174092 1.773807589697 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 -1.282124840964 -1.173748240907 2.921550081787 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 -0.245324493621 3.820192837722 0.992438616932 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 3.985648459115 4.104616388629 -1.703007930852 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.918934725994 0.528881246841 -2.624463912564 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 -0.111317638963 5.573574200227 -0.055503317429 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.902727681071 -0.528281583187 -0.547006603159 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 O16 Shell 16 SP 6 bf 48 - 51 -3.338754208804 2.139742927640 -0.848496078560 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 O17 Shell 17 SP 6 bf 52 - 55 -3.433362462213 -2.611516538800 -2.190287623715 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 H18 Shell 18 S 6 bf 56 - 56 -1.675975768018 3.857687442158 2.459506175025 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.719421416447 -3.075925537301 3.535306644501 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0719085799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\TSexo.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) = -0.540825634243E-02 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.33D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20815 0.21282 0.21435 0.21469 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 1 1 C 1S 0.01746 0.28011 -0.16945 0.37493 -0.15788 2 1PX -0.00949 -0.07615 0.03875 -0.01540 0.08768 3 1PY 0.00542 0.07244 -0.03901 0.06647 0.07893 4 1PZ 0.00376 0.03007 -0.01486 -0.00703 -0.07868 5 2 C 1S 0.03682 0.30291 -0.16240 0.15009 -0.36705 6 1PX -0.01455 0.00721 -0.01903 0.15419 0.04007 7 1PY 0.01571 0.10459 -0.04559 -0.00645 -0.01963 8 1PZ 0.00064 -0.03298 0.02464 -0.09602 -0.01963 9 3 C 1S 0.09732 0.38043 -0.12683 -0.27185 -0.31005 10 1PX -0.03427 0.03683 -0.04716 0.15043 0.04022 11 1PY 0.00679 0.03575 0.01152 -0.08261 0.18562 12 1PZ -0.00918 -0.04392 0.02571 -0.06010 -0.06055 13 4 C 1S 0.06826 0.38384 -0.10971 -0.27891 0.29198 14 1PX -0.02356 0.01059 -0.04876 0.16613 0.03748 15 1PY -0.01773 -0.05937 0.03625 -0.04587 0.19158 16 1PZ 0.00482 -0.00585 0.01389 -0.08311 -0.08854 17 5 C 1S 0.02357 0.30720 -0.15153 0.14485 0.38241 18 1PX -0.01038 -0.03227 -0.00481 0.13183 -0.03101 19 1PY -0.00768 -0.09032 0.05332 -0.10972 0.01345 20 1PZ 0.00675 0.04647 -0.01384 -0.05439 0.01745 21 6 C 1S 0.01506 0.27687 -0.16411 0.36622 0.17682 22 1PX -0.00852 -0.09258 0.04632 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-0.20569 -0.15390 -0.22696 0.06313 -0.09176 24 1PZ 0.03404 -0.03768 0.02126 -0.05286 0.07413 25 7 H 1S -0.13515 0.20959 -0.07438 -0.10496 0.18001 26 8 H 1S 0.15056 0.18166 0.05576 -0.11080 0.16356 27 9 H 1S 0.11608 -0.07446 -0.25269 0.02448 -0.06670 28 10 C 1S -0.33197 0.31794 -0.16508 -0.09027 0.23978 29 1PX -0.02961 -0.09550 0.07805 0.16675 -0.10614 30 1PY 0.00325 0.02335 0.14304 -0.01671 0.00493 31 1PZ 0.01045 0.05888 -0.08023 -0.02333 0.13811 32 11 C 1S 0.36731 0.27438 -0.15001 0.12064 -0.20910 33 1PX 0.01721 -0.09138 0.02580 -0.14439 0.10422 34 1PY -0.00267 0.05762 -0.17516 0.07423 -0.11822 35 1PZ -0.00293 0.05005 0.04922 0.02344 -0.07172 36 12 H 1S -0.12570 -0.06552 -0.24985 -0.04261 0.05750 37 13 H 1S -0.12721 0.19355 0.05820 0.12451 -0.15390 38 14 H 1S 0.16779 0.13579 -0.17392 0.08558 -0.13452 39 15 S 1S -0.04027 0.03298 -0.00680 -0.41633 -0.31014 40 1PX -0.01673 0.03053 0.00521 0.01562 0.02093 41 1PY 0.00273 -0.03437 0.01494 -0.00278 -0.00063 42 1PZ -0.05382 0.07902 -0.02594 -0.08780 -0.00341 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00103 -0.00489 0.00107 45 1D-1 0.00823 0.00405 0.00034 0.01274 -0.00116 46 1D+2 -0.00409 0.01051 0.00029 -0.00765 -0.00642 47 1D-2 0.00227 -0.00063 0.00224 0.00005 -0.00124 48 16 O 1S 0.05735 -0.05198 -0.03172 0.41801 0.29725 49 1PX 0.03528 0.04910 -0.00433 0.07440 0.01838 50 1PY 0.03723 0.03399 -0.03258 0.25311 0.15718 51 1PZ 0.00901 0.05790 -0.01114 -0.02181 -0.04160 52 17 O 1S 0.06577 -0.01846 -0.00143 0.40030 0.31363 53 1PX -0.00669 0.00848 0.00029 0.03158 0.03583 54 1PY 0.00565 -0.00716 0.00764 -0.14185 -0.15210 55 1PZ -0.01140 0.02219 -0.01044 -0.13648 -0.11188 56 18 H 1S 0.15467 0.19281 -0.06939 0.12466 -0.16433 57 19 H 1S -0.14839 0.15595 -0.17929 -0.06042 0.15030 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 1 1 C 1S 0.03724 -0.02566 0.18476 -0.01435 -0.02112 2 1PX 0.25917 -0.12184 0.10283 -0.04056 0.13825 3 1PY -0.22768 -0.24829 -0.12718 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-0.00508 43 1D 0 -0.00268 -0.00281 0.00171 -0.01157 0.01558 44 1D+1 -0.00337 0.00291 -0.00067 -0.01491 0.01176 45 1D-1 -0.01246 0.01549 0.00858 0.01638 0.06066 46 1D+2 -0.00075 0.00394 0.00909 0.03262 -0.01039 47 1D-2 0.00189 0.00698 -0.00375 0.00077 -0.02736 48 16 O 1S -0.01550 -0.02771 0.00332 0.09501 0.27020 49 1PX -0.02259 0.07666 0.04008 0.45806 -0.05689 50 1PY -0.06268 -0.00542 0.04550 0.12536 0.48177 51 1PZ -0.09603 0.13703 0.01604 0.15935 -0.00971 52 17 O 1S -0.00681 0.05632 -0.05062 -0.08547 -0.25809 53 1PX 0.00317 0.04406 0.01652 0.29438 -0.30347 54 1PY 0.02292 -0.05178 0.05080 -0.00573 0.20703 55 1PZ -0.04023 0.00121 0.03789 0.26848 0.35882 56 18 H 1S -0.19352 0.16450 0.10393 -0.08825 0.09175 57 19 H 1S -0.07792 -0.21220 -0.17340 0.02484 0.06879 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 1 1 C 1S -0.02189 0.03193 0.05402 -0.04944 0.00716 2 1PX 0.17883 -0.23984 -0.09799 -0.13002 0.09946 3 1PY -0.04135 0.11247 0.13248 0.02563 0.33994 4 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-0.01243 0.00828 44 1D+1 0.01743 -0.00049 0.03381 0.02085 -0.01474 45 1D-1 0.01012 0.00269 0.02949 0.00884 0.02580 46 1D+2 -0.04061 0.00250 -0.05450 -0.01557 0.00858 47 1D-2 0.00598 -0.00167 -0.00104 -0.00288 -0.00701 48 16 O 1S -0.08594 0.05080 0.05638 0.05397 0.03584 49 1PX -0.12499 0.02929 -0.23410 -0.11584 0.12711 50 1PY -0.12777 0.06848 0.09121 0.10277 0.05874 51 1PZ 0.40032 -0.05073 0.28481 0.05786 0.02334 52 17 O 1S 0.20935 -0.04068 0.06782 0.02793 -0.06074 53 1PX 0.03634 -0.02999 -0.24968 -0.14137 0.10618 54 1PY -0.37230 0.03578 -0.27007 -0.14088 0.12753 55 1PZ 0.02244 0.05628 0.17372 0.10467 0.08059 56 18 H 1S 0.12422 -0.11240 -0.01189 -0.27507 0.09305 57 19 H 1S 0.00474 0.02792 0.00605 -0.28430 -0.27242 21 22 23 24 25 O O O O O Eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 1 1 C 1S -0.00161 0.03049 0.00691 0.01486 0.00819 2 1PX 0.11087 0.28671 -0.07772 0.02803 0.05017 3 1PY -0.03916 -0.07544 -0.01373 0.31423 0.07625 4 1PZ 0.32496 -0.08934 -0.24460 -0.01778 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826397 Mulliken charges: 1 1 C -0.058259 2 C -0.243054 3 C 0.191615 4 C -0.142081 5 C -0.079197 6 C -0.209112 7 H 0.173318 8 H 0.142541 9 H 0.161786 10 C -0.529710 11 C -0.101253 12 H 0.143510 13 H 0.153605 14 H 0.147417 15 S 1.191539 16 O -0.645435 17 O -0.621929 18 H 0.151095 19 H 0.173603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084282 2 C -0.081268 3 C 0.191615 4 C -0.142081 5 C 0.064313 6 C -0.055506 10 C -0.182789 11 C 0.197259 15 S 1.191539 16 O -0.645435 17 O -0.621929 APT charges: 1 1 C 0.092314 2 C -0.377369 3 C 0.421940 4 C -0.389668 5 C 0.002462 6 C -0.389026 7 H 0.186395 8 H 0.172856 9 H 0.181022 10 C -0.820337 11 C 0.035952 12 H 0.161251 13 H 0.194639 14 H 0.187632 15 S 1.084069 16 O -0.518939 17 O -0.584930 18 H 0.133584 19 H 0.226144 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265171 2 C -0.196347 3 C 0.421940 4 C -0.389668 5 C 0.163713 6 C -0.194388 10 C -0.407799 11 C 0.357168 15 S 1.084069 16 O -0.518939 17 O -0.584930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4327 Y= 1.3993 Z= 2.4967 Tot= 2.8946 N-N= 3.410719085799D+02 E-N=-6.107237250748D+02 KE=-3.438876236262D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166866 -0.910271 2 O -1.097435 -1.073312 3 O -1.081529 -0.901503 4 O -1.015901 -1.014794 5 O -0.989757 -1.004415 6 O -0.902936 -0.910540 7 O -0.846334 -0.860963 8 O -0.773032 -0.778209 9 O -0.746415 -0.663260 10 O -0.713352 -0.678525 11 O -0.633007 -0.623531 12 O -0.610605 -0.581177 13 O -0.591271 -0.608792 14 O -0.564129 -0.457104 15 O -0.542232 -0.411880 16 O -0.534583 -0.438514 17 O -0.527141 -0.524072 18 O -0.517148 -0.439508 19 O -0.510292 -0.510815 20 O -0.496212 -0.483927 21 O -0.478653 -0.444108 22 O -0.454129 -0.442650 23 O -0.439627 -0.332846 24 O -0.433483 -0.429659 25 O -0.424430 -0.287671 26 O -0.399855 -0.381494 27 O -0.378249 -0.372071 28 O -0.341864 -0.293151 29 O -0.310608 -0.335618 30 V -0.035455 -0.293158 31 V -0.008138 -0.172503 32 V 0.022670 -0.138782 33 V 0.031837 -0.272291 34 V 0.045141 -0.197265 35 V 0.093215 -0.224201 36 V 0.104189 -0.046760 37 V 0.140930 -0.216701 38 V 0.143116 -0.210919 39 V 0.158670 -0.229719 40 V 0.169291 -0.198200 41 V 0.181685 -0.213903 42 V 0.187306 -0.207653 43 V 0.193704 -0.211957 44 V 0.206815 -0.223396 45 V 0.208152 -0.236812 46 V 0.212821 -0.253391 47 V 0.214349 -0.248243 48 V 0.214694 -0.242288 49 V 0.223195 -0.221068 50 V 0.224984 -0.220834 51 V 0.226766 -0.233541 52 V 0.233133 -0.242225 53 V 0.284554 -0.064587 54 V 0.293991 -0.120920 55 V 0.300034 -0.096035 56 V 0.305184 -0.103162 57 V 0.335961 -0.038828 Total kinetic energy from orbitals=-3.438876236262D+01 Exact polarizability: 132.286 -0.506 127.143 -18.876 -2.741 60.007 Approx polarizability: 99.505 -5.258 124.264 -19.006 1.583 50.925 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 --- -334.4398 -1.5649 -0.6991 -0.0407 0.2302 0.7869 Low frequencies --- 1.3354 63.4868 84.1819 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2386494 16.0676457 44.7090619 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 -- -334.4398 63.4868 84.1819 Red. masses -- 7.0703 7.4445 5.2900 Frc consts -- 0.4659 0.0177 0.0221 IR Inten -- 32.7572 1.6146 0.0352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 16 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 17 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.2440 176.8647 224.0818 Red. masses -- 6.5542 8.9201 4.8698 Frc consts -- 0.0513 0.1644 0.1441 IR Inten -- 2.6450 1.3540 19.2909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 15 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 16 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 17 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 18 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 19 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7561 295.1663 304.8295 Red. masses -- 3.9104 14.1807 9.0798 Frc consts -- 0.1358 0.7279 0.4971 IR Inten -- 0.1954 60.4397 70.7949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 2 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 3 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 4 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 5 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 6 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 7 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 8 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 9 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 10 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 11 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 12 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 13 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 14 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 15 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 16 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 17 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 18 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 19 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 10 11 12 A A A Frequencies -- 348.8167 420.3198 434.7615 Red. masses -- 2.7531 2.6376 2.5782 Frc consts -- 0.1974 0.2746 0.2871 IR Inten -- 15.3799 2.7192 9.3359 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.01 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.29 -0.05 0.35 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 16 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 17 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 19 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0988 490.1408 558.0357 Red. masses -- 2.8212 4.8945 6.7865 Frc consts -- 0.3338 0.6928 1.2451 IR Inten -- 6.1199 0.6732 1.6906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 17 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 19 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 703.0378 711.1439 747.8929 Red. masses -- 1.1952 2.2531 1.1282 Frc consts -- 0.3480 0.6714 0.3718 IR Inten -- 23.6544 0.2073 5.8746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 4 6 0.04 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 7 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 8 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 10 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 11 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 0.36 0.21 0.41 0.18 0.17 0.29 0.15 0.09 0.18 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 19 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.6079 821.9355 853.9485 Red. masses -- 1.2639 5.8118 2.9221 Frc consts -- 0.4917 2.3133 1.2555 IR Inten -- 41.4445 3.1857 32.9407 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.13 0.02 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 18 1 0.16 0.05 0.15 -0.12 0.29 0.03 0.12 0.15 0.03 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0003 898.2242 948.7095 Red. masses -- 2.9215 1.9539 1.5132 Frc consts -- 1.3757 0.9288 0.8025 IR Inten -- 60.5295 42.6150 4.0255 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 0.20 0.02 0.25 -0.10 -0.07 0.03 -0.34 -0.27 0.13 8 1 -0.02 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 9 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 10 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 11 6 -0.05 0.07 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 12 1 0.31 0.11 0.19 -0.23 -0.10 -0.41 0.16 0.09 0.12 13 1 0.26 0.00 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 14 1 0.08 0.16 0.16 0.01 0.13 0.15 0.32 -0.21 -0.22 15 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 16 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 17 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.01 0.10 0.04 0.10 0.00 0.10 -0.22 0.48 -0.12 19 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 958.9947 962.0362 985.2736 Red. masses -- 1.5531 1.5213 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9210 2.9284 2.9973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.21 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 19 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4749 1054.8224 1106.1913 Red. masses -- 1.3556 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2947 IR Inten -- 112.1739 6.1832 5.2048 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 17 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2137 1185.6872 1194.5052 Red. masses -- 1.3589 13.4799 1.0618 Frc consts -- 1.0908 11.1655 0.8926 IR Inten -- 6.2776 185.4752 2.8503 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 8 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 0.16 -0.09 -0.07 0.17 0.01 0.11 0.03 -0.01 -0.01 15 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 0.02 0.01 0.10 -0.44 -0.35 0.00 0.01 0.01 18 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 19 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7771 1307.3309 1322.7351 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2628 1.1702 1.2249 IR Inten -- 1.4706 20.4144 25.6658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 7 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 37 38 39 A A A Frequencies -- 1359.2717 1382.5658 1446.7160 Red. masses -- 1.8929 1.9373 6.5326 Frc consts -- 2.0606 2.1818 8.0557 IR Inten -- 5.7129 11.0114 22.7537 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.43 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 19 1 0.14 -0.11 -0.10 0.24 -0.15 -0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.0843 1650.0664 1661.7588 Red. masses -- 8.4102 9.6650 9.8380 Frc consts -- 12.2932 15.5044 16.0064 IR Inten -- 116.2643 76.2479 9.7928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.18 0.04 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 8 1 -0.08 -0.02 0.05 -0.01 0.11 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5296 2708.0560 2717.0614 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0520 4.7360 4.7624 IR Inten -- 37.2291 39.7685 50.7880 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2759 2747.3635 2756.1485 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.7881 53.2707 80.7845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.8218 2765.5273 2775.8955 Red. masses -- 1.0582 1.0732 1.0533 Frc consts -- 4.7555 4.8362 4.7822 IR Inten -- 212.2120 203.1020 125.2101 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 7 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 13 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 14 1 0.04 0.61 -0.36 0.02 0.25 -0.15 0.01 0.15 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 0.01 0.40 -0.15 0.00 0.15 -0.09 0.00 0.10 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.786532225.687232619.41415 X 0.99948 -0.01444 -0.02898 Y 0.01347 0.99935 -0.03329 Z 0.02944 0.03289 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03892 0.03307 Rotational constants (GHZ): 1.65757 0.81087 0.68899 1 imaginary frequencies ignored. Zero-point vibrational energy 346561.0 (Joules/Mol) 82.83006 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.12 165.81 254.47 322.40 (Kelvin) 349.27 424.68 438.58 501.87 604.75 625.52 644.71 705.20 802.89 1011.51 1023.18 1076.05 1169.16 1182.58 1228.64 1286.27 1292.34 1364.98 1379.78 1384.15 1417.59 1492.69 1517.65 1591.56 1679.36 1705.94 1718.62 1831.24 1880.96 1903.12 1955.69 1989.20 2081.50 2266.19 2374.07 2390.90 2497.04 3896.28 3909.24 3948.40 3952.84 3965.48 3973.64 3978.97 3993.89 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095971 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.772 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.718928D-44 -44.143315 -101.643738 Total V=0 0.372793D+17 16.571468 38.157216 Vib (Bot) 0.931150D-58 -58.030981 -133.621271 Vib (Bot) 1 0.325133D+01 0.512062 1.179065 Vib (Bot) 2 0.244479D+01 0.388241 0.893958 Vib (Bot) 3 0.177518D+01 0.249241 0.573899 Vib (Bot) 4 0.113684D+01 0.055698 0.128250 Vib (Bot) 5 0.881208D+00 -0.054922 -0.126462 Vib (Bot) 6 0.806709D+00 -0.093283 -0.214793 Vib (Bot) 7 0.646046D+00 -0.189737 -0.436885 Vib (Bot) 8 0.622173D+00 -0.206089 -0.474537 Vib (Bot) 9 0.529336D+00 -0.276269 -0.636132 Vib (Bot) 10 0.417650D+00 -0.379188 -0.873112 Vib (Bot) 11 0.399276D+00 -0.398727 -0.918103 Vib (Bot) 12 0.383290D+00 -0.416473 -0.958964 Vib (Bot) 13 0.338241D+00 -0.470774 -1.083997 Vib (Bot) 14 0.279050D+00 -0.554319 -1.276366 Vib (V=0) 0.482839D+03 2.683802 6.179683 Vib (V=0) 1 0.378955D+01 0.578588 1.332249 Vib (V=0) 2 0.299539D+01 0.476454 1.097075 Vib (V=0) 3 0.234425D+01 0.370003 0.851964 Vib (V=0) 4 0.174193D+01 0.241031 0.554995 Vib (V=0) 5 0.151318D+01 0.179890 0.414211 Vib (V=0) 6 0.144909D+01 0.161096 0.370938 Vib (V=0) 7 0.131693D+01 0.119563 0.275304 Vib (V=0) 8 0.129818D+01 0.113337 0.260967 Vib (V=0) 9 0.122815D+01 0.089250 0.205506 Vib (V=0) 10 0.115148D+01 0.061258 0.141052 Vib (V=0) 11 0.113986D+01 0.056852 0.130906 Vib (V=0) 12 0.113001D+01 0.053082 0.122225 Vib (V=0) 13 0.110366D+01 0.042836 0.098633 Vib (V=0) 14 0.107260D+01 0.030437 0.070084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901887D+06 5.955152 13.712244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005462 0.000009201 0.000009229 2 6 0.000011100 0.000002428 -0.000006122 3 6 -0.000026386 0.000008305 0.000033272 4 6 -0.000053928 -0.000043995 -0.000013622 5 6 0.000013908 0.000005203 -0.000013679 6 6 -0.000005022 -0.000014737 -0.000001265 7 1 -0.000006783 -0.000001746 -0.000004655 8 1 -0.000000240 0.000000343 -0.000000414 9 1 -0.000002009 0.000000975 -0.000003655 10 6 0.000033986 0.000011748 0.000003256 11 6 0.000078002 0.000017127 0.000018651 12 1 -0.000000210 0.000000013 -0.000000787 13 1 0.000000729 -0.000000416 0.000000448 14 1 -0.000014902 0.000006191 0.000010619 15 16 0.000000412 -0.000056641 -0.000010252 16 8 -0.000016513 0.000056453 -0.000016872 17 8 -0.000000744 -0.000000344 -0.000000158 18 1 -0.000006314 0.000000007 -0.000010727 19 1 0.000000375 -0.000000114 0.000006734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078002 RMS 0.000020379 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056737 RMS 0.000013500 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 --- -0.03930 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02890 0.03060 0.03300 Eigenvalues --- 0.03447 0.06442 0.07432 0.08136 0.08681 Eigenvalues --- 0.09755 0.10322 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13959 0.14789 0.14970 0.16477 Eigenvalues --- 0.19694 0.24030 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27281 0.27437 0.28033 0.28422 Eigenvalues --- 0.31178 0.40349 0.41844 0.44149 0.46899 Eigenvalues --- 0.49350 0.60799 0.64171 0.67701 0.70872 Eigenvalues --- 0.90000 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70874 -0.30529 0.29618 0.25694 -0.23905 R20 R18 A27 R7 D18 1 -0.17514 0.14872 -0.13244 0.12614 0.11692 Angle between quadratic step and forces= 91.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031619 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 -0.00001 -0.00001 2.55873 R2 2.73751 -0.00001 0.00000 0.00002 0.00002 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75958 -0.00003 0.00000 0.00005 0.00005 2.75963 R7 2.59707 0.00002 0.00000 -0.00006 -0.00006 2.59701 R8 2.75832 -0.00001 0.00000 0.00003 0.00003 2.75835 R9 2.58600 0.00004 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00001 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R14 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04602 R15 2.04707 0.00001 0.00000 0.00003 0.00003 2.04710 R16 3.97269 -0.00002 0.00000 0.00144 0.00144 3.97413 R17 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R18 2.74360 0.00006 0.00000 -0.00005 -0.00005 2.74355 R19 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 R20 4.08155 -0.00001 0.00000 -0.00002 -0.00002 4.08153 A1 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05203 0.00001 0.00000 0.00002 0.00002 2.05205 A8 2.10225 0.00002 0.00000 -0.00001 -0.00001 2.10224 A9 2.12206 -0.00003 0.00000 0.00002 0.00002 2.12208 A10 2.06091 0.00000 0.00000 -0.00004 -0.00004 2.06087 A11 2.11235 -0.00003 0.00000 0.00009 0.00009 2.11244 A12 2.10323 0.00002 0.00000 -0.00006 -0.00006 2.10318 A13 2.12374 0.00000 0.00000 0.00002 0.00002 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14317 0.00000 0.00000 0.00001 0.00001 2.14319 A20 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A21 1.96293 0.00000 0.00000 0.00008 0.00008 1.96300 A22 2.13307 -0.00001 0.00000 -0.00015 -0.00015 2.13293 A23 1.70416 -0.00003 0.00000 0.00012 0.00012 1.70428 A24 2.16412 0.00000 0.00000 0.00004 0.00004 2.16416 A25 1.74778 0.00003 0.00000 0.00040 0.00040 1.74819 A26 1.97846 0.00001 0.00000 0.00013 0.00013 1.97860 A27 2.27708 0.00000 0.00000 0.00007 0.00007 2.27715 A28 2.11822 -0.00002 0.00000 -0.00005 -0.00005 2.11817 A29 1.98667 -0.00001 0.00000 0.00030 0.00030 1.98698 D1 -0.01482 0.00000 0.00000 0.00010 0.00010 -0.01472 D2 3.12822 0.00000 0.00000 0.00018 0.00018 3.12840 D3 3.13225 0.00000 0.00000 0.00002 0.00002 3.13227 D4 -0.00790 0.00000 0.00000 0.00011 0.00011 -0.00780 D5 0.00159 0.00000 0.00000 -0.00004 -0.00004 0.00155 D6 -3.13259 0.00000 0.00000 -0.00007 -0.00007 -3.13267 D7 3.13792 0.00000 0.00000 0.00003 0.00003 3.13795 D8 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D9 0.00305 0.00000 0.00000 0.00001 0.00001 0.00306 D10 3.02124 -0.00001 0.00000 0.00021 0.00021 3.02145 D11 -3.13992 0.00000 0.00000 -0.00008 -0.00008 -3.14000 D12 -0.12174 -0.00001 0.00000 0.00013 0.00013 -0.12161 D13 0.02057 0.00000 0.00000 -0.00015 -0.00015 0.02041 D14 3.03867 0.00000 0.00000 -0.00023 -0.00023 3.03844 D15 -2.99613 0.00001 0.00000 -0.00036 -0.00036 -2.99649 D16 0.02198 0.00000 0.00000 -0.00044 -0.00044 0.02154 D17 2.79843 0.00000 0.00000 0.00019 0.00019 2.79862 D18 0.04733 0.00000 0.00000 -0.00017 -0.00017 0.04716 D19 -0.47161 -0.00001 0.00000 0.00041 0.00041 -0.47120 D20 3.06048 -0.00001 0.00000 0.00005 0.00005 3.06052 D21 -0.03434 -0.00001 0.00000 0.00021 0.00021 -0.03413 D22 3.11800 0.00000 0.00000 0.00018 0.00018 3.11818 D23 -3.05311 0.00001 0.00000 0.00027 0.00027 -3.05284 D24 0.09922 0.00001 0.00000 0.00024 0.00024 0.09946 D25 -2.90590 0.00001 0.00000 0.00002 0.00002 -2.90588 D26 -1.03616 0.00003 0.00000 0.00054 0.00054 -1.03562 D27 0.37606 0.00002 0.00000 -0.00016 -0.00016 0.37590 D28 0.10923 0.00001 0.00000 -0.00006 -0.00006 0.10917 D29 1.97896 0.00002 0.00000 0.00047 0.00047 1.97943 D30 -2.89200 0.00001 0.00000 -0.00024 -0.00024 -2.89224 D31 0.02347 0.00000 0.00000 -0.00011 -0.00011 0.02336 D32 -3.12584 0.00000 0.00000 -0.00008 -0.00008 -3.12592 D33 -3.12933 0.00000 0.00000 -0.00008 -0.00008 -3.12942 D34 0.00454 0.00000 0.00000 -0.00005 -0.00005 0.00449 D35 0.69798 0.00000 0.00000 -0.00069 -0.00069 0.69728 D36 2.87579 -0.00001 0.00000 -0.00070 -0.00070 2.87509 D37 -1.78203 0.00000 0.00000 0.00048 0.00048 -1.78155 D38 -2.34494 0.00000 0.00000 0.00043 0.00043 -2.34452 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001480 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy= 4.856867D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1023 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0001 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8154 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5215 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0395 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5729 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4503 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5851 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0813 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0288 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5063 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6816 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9649 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3505 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2216 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8906 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7948 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3435 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4673 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2162 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6413 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9949 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1406 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3577 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4673 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3652 -DE/DX = 0.0 ! ! A29 A(15,16,18) 113.828 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8489 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2338 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4646 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4527 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0912 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4843 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7894 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.214 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.175 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1041 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9042 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9751 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1783 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.103 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6656 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2591 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3384 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7117 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.021 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.3523 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9674 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.648 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9306 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.6848 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4956 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -59.3676 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5468 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2581 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 113.3861 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.6995 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3445 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.0974 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.2977 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2604 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 39.9911 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 164.7708 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) -102.1025 -DE/DX = 0.0 ! ! D38 D(17,15,16,18) -134.3554 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RPM6|ZDO|C8H8O2S1|LO915|14-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||TS exo||0,1|C,-2.5454411817,-1.1046973479,0.2781464535|C,-1.4741157537,-1 .3862344058,-0.5005694763|C,-0.5089005148,-0.3562584963,-0.875786831|C ,-0.736286901,0.9971636469,-0.3767411473|C,-1.8935384736,1.2272395359, 0.4825516991|C,-2.7629893664,0.2348537321,0.7849051851|H,1.2245854312, 0.0277555521,-2.1103620048|H,-3.2697239497,-1.8726009101,0.5503335837| H,-1.2951967733,-2.3932159892,-0.8763402343|C,0.6424566422,-0.69203223 28,-1.546880923|C,0.1834331129,1.9891044637,-0.5837111535|H,-2.0332506 65,2.2393974037,0.8632427351|H,-3.6343937064,0.4059565406,1.4131759409 |H,0.1462278882,2.9314962385,-0.0508235546|S,2.0600591785,-0.348295882 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 11:03:52 2018.