Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7552. 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 24-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring \TSOPT_afterfreeze_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.17514 0. 0. O -0.7986 0.3908 -0.00843 O -2.57581 -1.36344 0.13761 C -3.41701 1.44468 1.17581 C -4.64909 0.80346 0.64812 C -4.60674 0.6291 -0.83442 C -3.30221 1.07717 -1.40991 C -2.86792 2.3758 -0.94717 C -2.91962 2.55748 0.41531 H -3.23854 1.39729 2.24543 H -3.08466 0.78228 -2.43618 H -2.42764 3.08926 -1.63277 H -2.51129 3.42971 0.91465 C -5.66384 0.42259 1.43114 H -5.67259 0.56105 2.50237 H -6.55922 -0.05317 1.05733 C -5.59933 0.13691 -1.58062 H -6.54604 -0.18819 -1.17214 H -5.53991 0.02543 -2.65345 Add virtual bond connecting atoms C4 and S1 Dist= 4.23D+00. Add virtual bond connecting atoms C7 and S1 Dist= 3.97D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.431 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4277 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2387 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.102 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4858 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.4367 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.0854 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4934 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.3371 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4946 calculate D2E/DX2 analytically ! ! R11 R(6,17) 1.3358 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4454 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3755 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.083 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.0848 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0806 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0811 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.095 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.1299 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 111.8325 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.2024 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 113.8001 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 73.9878 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 89.7114 calculate D2E/DX2 analytically ! ! A8 A(1,4,9) 91.7057 calculate D2E/DX2 analytically ! ! A9 A(1,4,10) 113.464 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 115.6807 calculate D2E/DX2 analytically ! ! A11 A(5,4,10) 117.8704 calculate D2E/DX2 analytically ! ! A12 A(9,4,10) 119.9026 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 112.2997 calculate D2E/DX2 analytically ! ! A14 A(4,5,14) 122.9738 calculate D2E/DX2 analytically ! ! A15 A(6,5,14) 124.724 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 111.84 calculate D2E/DX2 analytically ! ! A17 A(5,6,17) 125.2064 calculate D2E/DX2 analytically ! ! A18 A(7,6,17) 122.9536 calculate D2E/DX2 analytically ! ! A19 A(1,7,6) 93.2164 calculate D2E/DX2 analytically ! ! A20 A(1,7,8) 94.8513 calculate D2E/DX2 analytically ! ! A21 A(1,7,11) 112.7039 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 114.1008 calculate D2E/DX2 analytically ! ! A23 A(6,7,11) 117.1134 calculate D2E/DX2 analytically ! ! A24 A(8,7,11) 118.9891 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 115.1183 calculate D2E/DX2 analytically ! ! A26 A(7,8,12) 120.7545 calculate D2E/DX2 analytically ! ! A27 A(9,8,12) 123.7328 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 115.7876 calculate D2E/DX2 analytically ! ! A29 A(4,9,13) 120.625 calculate D2E/DX2 analytically ! ! A30 A(8,9,13) 123.2289 calculate D2E/DX2 analytically ! ! A31 A(5,14,15) 123.3933 calculate D2E/DX2 analytically ! ! A32 A(5,14,16) 123.479 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.1276 calculate D2E/DX2 analytically ! ! A34 A(6,17,18) 123.3973 calculate D2E/DX2 analytically ! ! A35 A(6,17,19) 123.5002 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 113.1023 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 168.8901 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,9) 53.2064 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,10) -70.6169 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -48.1494 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,9) -163.8331 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,10) 72.3436 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 61.1988 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,9) -54.4849 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,10) -178.3082 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,6) -166.9633 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,8) -52.4297 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,11) 71.8166 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,6) 49.6884 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,8) 164.2221 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,11) -71.5316 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,6) -60.1628 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,8) 54.3709 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,11) 178.6172 calculate D2E/DX2 analytically ! ! D19 D(1,4,5,6) -48.705 calculate D2E/DX2 analytically ! ! D20 D(1,4,5,14) 130.7382 calculate D2E/DX2 analytically ! ! D21 D(9,4,5,6) 43.049 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,14) -137.5079 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,6) -165.305 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 14.1381 calculate D2E/DX2 analytically ! ! D25 D(1,4,9,8) 44.7411 calculate D2E/DX2 analytically ! ! D26 D(1,4,9,13) -128.6022 calculate D2E/DX2 analytically ! ! D27 D(5,4,9,8) -45.7589 calculate D2E/DX2 analytically ! ! D28 D(5,4,9,13) 140.8978 calculate D2E/DX2 analytically ! ! D29 D(10,4,9,8) 163.208 calculate D2E/DX2 analytically ! ! D30 D(10,4,9,13) -10.1353 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,7) 3.0675 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,17) -176.8583 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,7) -176.3641 calculate D2E/DX2 analytically ! ! D34 D(14,5,6,17) 3.7101 calculate D2E/DX2 analytically ! ! D35 D(4,5,14,15) 0.7447 calculate D2E/DX2 analytically ! ! D36 D(4,5,14,16) -179.3746 calculate D2E/DX2 analytically ! ! D37 D(6,5,14,15) -179.8821 calculate D2E/DX2 analytically ! ! D38 D(6,5,14,16) -0.0014 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,1) 48.6954 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,8) -48.0773 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,11) 166.2813 calculate D2E/DX2 analytically ! ! D42 D(17,6,7,1) -131.3768 calculate D2E/DX2 analytically ! ! D43 D(17,6,7,8) 131.8505 calculate D2E/DX2 analytically ! ! D44 D(17,6,7,11) -13.791 calculate D2E/DX2 analytically ! ! D45 D(5,6,17,18) -0.0098 calculate D2E/DX2 analytically ! ! D46 D(5,6,17,19) 179.812 calculate D2E/DX2 analytically ! ! D47 D(7,6,17,18) -179.9278 calculate D2E/DX2 analytically ! ! D48 D(7,6,17,19) -0.106 calculate D2E/DX2 analytically ! ! D49 D(1,7,8,9) -47.2464 calculate D2E/DX2 analytically ! ! D50 D(1,7,8,12) 125.8071 calculate D2E/DX2 analytically ! ! D51 D(6,7,8,9) 48.4728 calculate D2E/DX2 analytically ! ! D52 D(6,7,8,12) -138.4737 calculate D2E/DX2 analytically ! ! D53 D(11,7,8,9) -166.578 calculate D2E/DX2 analytically ! ! D54 D(11,7,8,12) 6.4755 calculate D2E/DX2 analytically ! ! D55 D(7,8,9,4) -1.0356 calculate D2E/DX2 analytically ! ! D56 D(7,8,9,13) 172.1156 calculate D2E/DX2 analytically ! ! D57 D(12,8,9,4) -173.8563 calculate D2E/DX2 analytically ! ! D58 D(12,8,9,13) -0.7051 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.175141 0.000000 0.000000 2 8 0 -0.798596 0.390795 -0.008433 3 8 0 -2.575806 -1.363435 0.137608 4 6 0 -3.417006 1.444683 1.175812 5 6 0 -4.649088 0.803457 0.648119 6 6 0 -4.606738 0.629104 -0.834416 7 6 0 -3.302213 1.077170 -1.409906 8 6 0 -2.867915 2.375801 -0.947169 9 6 0 -2.919616 2.557482 0.415307 10 1 0 -3.238537 1.397285 2.245429 11 1 0 -3.084664 0.782282 -2.436177 12 1 0 -2.427638 3.089259 -1.632770 13 1 0 -2.511294 3.429711 0.914648 14 6 0 -5.663844 0.422585 1.431144 15 1 0 -5.672593 0.561050 2.502367 16 1 0 -6.559224 -0.053168 1.057327 17 6 0 -5.599334 0.136913 -1.580615 18 1 0 -6.546042 -0.188190 -1.172139 19 1 0 -5.539909 0.025428 -2.653447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430967 0.000000 3 O 1.427734 2.501425 0.000000 4 C 2.238721 3.060913 3.109825 0.000000 5 C 2.680674 3.927803 3.042128 1.485819 0.000000 6 C 2.646637 3.903970 3.006614 2.474196 1.493353 7 C 2.102004 2.950142 2.979768 2.614227 2.474764 8 C 2.649810 3.017210 3.904351 2.382337 2.861780 9 C 2.695818 3.061505 3.945746 1.436693 2.474243 10 H 2.850468 3.470768 3.536057 1.085439 2.212168 11 H 2.715540 3.357575 3.389308 3.687233 3.458432 12 H 3.503315 3.545978 4.794025 3.401707 3.919462 13 H 3.565459 3.608382 4.856151 2.197466 3.396824 14 C 3.794443 5.073858 3.794612 2.481564 1.337132 15 H 4.336910 5.485340 4.345782 2.761925 2.131797 16 H 4.510094 5.875184 4.293053 3.482977 2.133044 17 C 3.773882 5.057993 3.787487 3.751094 2.512868 18 H 4.529249 5.892586 4.342742 4.239105 2.809829 19 H 4.285218 5.441474 4.301725 4.602633 3.507026 6 7 8 9 10 6 C 0.000000 7 C 1.494569 0.000000 8 C 2.467219 1.445401 0.000000 9 C 2.850760 2.380989 1.375508 0.000000 10 H 3.456519 3.669878 3.359693 2.190232 0.000000 11 H 2.214907 1.089733 2.191672 3.362965 4.724335 12 H 3.382042 2.205233 1.083012 2.172429 4.308220 13 H 3.910692 3.400523 2.168932 1.084828 2.535866 14 C 2.508562 3.751979 4.157962 3.622223 2.737739 15 H 3.503541 4.603364 4.801962 3.990043 2.586491 16 H 2.802925 4.239460 4.852181 4.524868 3.813445 17 C 1.335781 2.487969 3.588109 4.125984 4.669102 18 H 2.131414 3.489999 4.489240 4.817641 5.013291 19 H 2.131691 2.767641 3.946541 4.763873 5.583663 11 12 13 14 15 11 H 0.000000 12 H 2.529682 0.000000 13 H 4.308789 2.571428 0.000000 14 C 4.662373 5.193433 4.387271 0.000000 15 H 5.579923 5.832746 4.554545 1.080170 0.000000 16 H 4.997511 5.846492 5.341960 1.080641 1.803197 17 C 2.733506 4.333442 5.157989 3.025965 4.105606 18 H 3.810610 5.283475 5.807158 2.815742 3.850489 19 H 2.578422 4.484983 5.787310 4.105725 5.185259 16 17 18 19 16 H 0.000000 17 C 2.813584 0.000000 18 H 2.233590 1.081111 0.000000 19 H 3.849029 1.080245 1.803388 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 16 0 -1.183176 -0.658474 -0.076724 2 8 0 -2.559721 -0.267680 -0.068291 3 8 0 -0.782511 -2.021909 -0.214332 4 6 0 0.058689 0.786209 -1.252536 5 6 0 1.290771 0.144983 -0.724843 6 6 0 1.248421 -0.029370 0.757692 7 6 0 -0.056104 0.418696 1.333182 8 6 0 -0.490402 1.717327 0.870445 9 6 0 -0.438701 1.899008 -0.492031 10 1 0 -0.119780 0.738811 -2.322153 11 1 0 -0.273653 0.123808 2.359453 12 1 0 -0.930680 2.430785 1.556046 13 1 0 -0.847024 2.771237 -0.991372 14 6 0 2.305527 -0.235888 -1.507868 15 1 0 2.314276 -0.097423 -2.579091 16 1 0 3.200907 -0.711641 -1.134051 17 6 0 2.241017 -0.521560 1.503891 18 1 0 3.187725 -0.846663 1.095415 19 1 0 2.181592 -0.633045 2.576723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4906680 0.9887161 0.9220869 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -2.235878320849 -1.244335971015 -0.144987218975 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 O2 Shell 2 SP 6 bf 10 - 13 -4.837171563015 -0.505841090012 -0.129051158496 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 O3 Shell 3 SP 6 bf 14 - 17 -1.478730562843 -3.820854533822 -0.405028652669 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 C4 Shell 4 SP 6 bf 18 - 21 0.110905748235 1.485719827999 -2.366949882735 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 22 - 25 2.439203601063 0.273978874321 -1.369754630494 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 26 - 29 2.359173780790 -0.055500565911 1.431830501923 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 C7 Shell 7 SP 6 bf 30 - 33 -0.106021412041 0.791220854095 2.519348994138 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 -0.926726298800 3.245277588873 1.644902792585 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 C9 Shell 9 SP 6 bf 38 - 41 -0.829025652882 3.588604946576 -0.929803710045 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 H10 Shell 10 S 6 bf 42 - 42 -0.226351762831 1.396150505375 -4.388233079814 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 H11 Shell 11 S 6 bf 43 - 43 -0.517129304758 0.233963192585 4.458720122260 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 H12 Shell 12 S 6 bf 44 - 44 -1.758729584724 4.593517610500 2.940500919017 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 45 - 45 -1.600642814405 5.236878690975 -1.873421446966 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 C14 Shell 14 SP 6 bf 46 - 49 4.356814710702 -0.445764423286 -2.849457435697 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 4.373347859951 -0.184103490209 -4.873775532945 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 6.048837917829 -1.344806881878 -2.143045681880 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 4.234908611331 -0.985606297258 2.841942252556 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 6.023927611026 -1.599961489951 2.070034480700 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 4.122611687968 -1.196282442945 4.869300919152 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4999731396 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) = 0.126220995366E-01 A.U. after 20 cycles NFock= 19 Conv=0.58D-08 -V/T= 1.0004 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=1.44D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=2.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.24D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.38D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.81D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=8.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.95D-07 Max=1.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.22D-08 Max=4.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.46D-09 Max=3.73D-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 -- -1.19199 -1.11772 -1.09243 -1.01852 -0.99054 Alpha occ. eigenvalues -- -0.89279 -0.86924 -0.77576 -0.74037 -0.72310 Alpha occ. eigenvalues -- -0.64255 -0.62435 -0.60881 -0.57390 -0.55732 Alpha occ. eigenvalues -- -0.55534 -0.53875 -0.53009 -0.51746 -0.50692 Alpha occ. eigenvalues -- -0.47036 -0.46451 -0.44684 -0.44626 -0.44028 Alpha occ. eigenvalues -- -0.41348 -0.39648 -0.35474 -0.33089 Alpha virt. eigenvalues -- -0.05044 -0.00323 0.00601 0.03772 0.06379 Alpha virt. eigenvalues -- 0.07245 0.09785 0.12103 0.12883 0.14165 Alpha virt. eigenvalues -- 0.14880 0.15454 0.18039 0.19105 0.19815 Alpha virt. eigenvalues -- 0.20080 0.20742 0.20964 0.21092 0.21158 Alpha virt. eigenvalues -- 0.21839 0.22006 0.23054 0.27133 0.27607 Alpha virt. eigenvalues -- 0.27732 0.29191 0.32024 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19199 -1.11772 -1.09243 -1.01852 -0.99054 1 1 S 1S 0.62670 -0.07668 0.00624 -0.01295 -0.00395 2 1PX -0.11771 0.13657 -0.33139 -0.08304 -0.00502 3 1PY -0.12092 0.16435 0.32320 0.00907 -0.00039 4 1PZ -0.00914 0.02583 0.02682 -0.00380 -0.07578 5 1D 0 -0.05780 0.02096 -0.00129 -0.00382 -0.00259 6 1D+1 -0.00246 0.00368 0.00226 -0.00021 -0.00802 7 1D-1 0.01048 -0.00238 -0.01012 -0.00317 -0.00643 8 1D+2 -0.00031 0.00319 0.09633 0.02786 -0.00127 9 1D-2 -0.05253 0.03126 0.00026 -0.00678 -0.00066 10 2 O 1S 0.40754 -0.16081 0.57789 0.16608 0.00565 11 1PX 0.24290 -0.05520 0.19469 0.03556 0.00036 12 1PY -0.08737 0.05323 -0.02174 -0.02172 -0.00016 13 1PZ -0.00202 0.00509 0.00280 -0.00207 -0.01675 14 3 O 1S 0.41428 -0.20638 -0.56823 -0.08985 0.01155 15 1PX -0.09043 0.05564 0.02048 -0.00074 -0.00212 16 1PY 0.24275 -0.07071 -0.18766 -0.02665 0.00312 17 1PZ 0.02549 -0.00561 -0.02015 -0.00340 -0.01820 18 4 C 1S 0.12055 0.32047 -0.00053 -0.08029 0.33464 19 1PX -0.01689 0.03685 -0.03777 0.11320 0.07525 20 1PY -0.02069 0.02453 0.03258 -0.10938 -0.00983 21 1PZ 0.05245 0.11928 0.00555 -0.05445 -0.01565 22 5 C 1S 0.09301 0.34117 -0.08930 0.33616 0.33022 23 1PX -0.04245 -0.06187 -0.00437 0.14739 0.01841 24 1PY 0.00427 0.02972 0.01952 -0.08193 0.01848 25 1PZ 0.02076 0.05577 -0.01239 0.00646 -0.21010 26 6 C 1S 0.09835 0.34800 -0.09345 0.33261 -0.31791 27 1PX -0.04546 -0.06071 -0.00426 0.15271 -0.00940 28 1PY 0.00830 0.04165 0.01667 -0.07383 0.03137 29 1PZ -0.01855 -0.04664 0.01392 -0.01820 -0.21496 30 7 C 1S 0.14126 0.33159 -0.00182 -0.08710 -0.32624 31 1PX -0.01962 0.04903 -0.04245 0.10858 -0.07431 32 1PY -0.01304 0.05792 0.03743 -0.11633 0.01546 33 1PZ -0.06092 -0.10399 0.00068 0.03228 -0.02601 34 8 C 1S 0.10656 0.33802 0.06745 -0.33204 -0.11572 35 1PX 0.00711 0.04822 -0.01431 0.00950 -0.02463 36 1PY -0.04867 -0.09035 -0.00760 0.00949 0.07154 37 1PZ -0.03063 -0.08910 -0.01975 0.09222 -0.08855 38 9 C 1S 0.10193 0.33578 0.06530 -0.33354 0.13751 39 1PX 0.00559 0.04236 -0.01472 0.01592 0.03341 40 1PY -0.05100 -0.10854 -0.01135 0.03171 -0.04737 41 1PZ 0.02113 0.06750 0.01747 -0.08480 -0.09573 42 10 H 1S 0.03603 0.09315 -0.00098 -0.01524 0.15832 43 11 H 1S 0.04443 0.09772 -0.00176 -0.01786 -0.15854 44 12 H 1S 0.02653 0.09515 0.02488 -0.12230 -0.05287 45 13 H 1S 0.02488 0.09428 0.02390 -0.12353 0.06027 46 14 C 1S 0.02259 0.13931 -0.05498 0.34471 0.35090 47 1PX -0.01764 -0.06667 0.01993 -0.06963 -0.10558 48 1PY 0.00458 0.02621 -0.00301 0.01905 0.04704 49 1PZ 0.01134 0.05451 -0.01926 0.09128 0.02262 50 15 H 1S 0.00711 0.04459 -0.01712 0.11774 0.15495 51 16 H 1S 0.00623 0.04703 -0.02132 0.14849 0.10952 52 17 C 1S 0.02463 0.14490 -0.05762 0.34328 -0.35031 53 1PX -0.01892 -0.06749 0.02040 -0.06456 0.10526 54 1PY 0.00676 0.03594 -0.00648 0.03367 -0.04421 55 1PZ -0.01115 -0.05201 0.01956 -0.08942 0.01636 56 18 H 1S 0.00646 0.04840 -0.02190 0.14839 -0.10943 57 19 H 1S 0.00820 0.04702 -0.01829 0.11697 -0.15564 6 7 8 9 10 O O O O O Eigenvalues -- -0.89279 -0.86924 -0.77576 -0.74037 -0.72310 1 1 S 1S 0.02708 -0.12324 -0.15300 0.45629 -0.04856 2 1PX 0.02091 -0.09276 -0.04044 0.07714 -0.00239 3 1PY 0.01322 -0.08826 -0.05370 0.07950 -0.01419 4 1PZ 0.09498 -0.00805 -0.02312 0.02022 0.07098 5 1D 0 0.00517 -0.01054 -0.01447 0.00980 -0.00017 6 1D+1 0.00721 -0.00210 -0.00121 0.00164 0.00936 7 1D-1 0.01047 0.00345 0.00047 -0.00103 -0.00026 8 1D+2 0.00163 -0.01288 0.00775 -0.00073 0.00214 9 1D-2 0.00314 -0.01495 -0.00689 0.00630 -0.00083 10 2 O 1S -0.02583 0.07206 0.16454 -0.44461 0.05488 11 1PX 0.00446 -0.02686 -0.06874 0.25529 -0.03364 12 1PY 0.00276 -0.01404 -0.00302 -0.03868 0.00290 13 1PZ 0.02761 -0.00073 -0.00833 0.00495 0.02389 14 3 O 1S -0.03085 0.15460 0.11917 -0.43858 0.04199 15 1PX 0.00602 -0.03000 0.00868 -0.04139 0.00900 16 1PY 0.00257 -0.02830 -0.05670 0.25049 -0.03111 17 1PZ 0.02314 -0.00331 -0.01247 0.03004 0.03393 18 4 C 1S -0.31624 -0.25598 -0.23934 -0.17419 -0.12088 19 1PX 0.09201 -0.05610 0.10251 -0.10341 -0.16328 20 1PY -0.13020 0.11156 -0.02180 -0.05173 0.23251 21 1PZ -0.00136 -0.00331 0.17319 0.11817 0.03503 22 5 C 1S 0.09791 -0.09617 0.24440 -0.02867 -0.18437 23 1PX 0.13703 0.25239 0.00488 0.05842 0.14201 24 1PY -0.07307 -0.07410 -0.02039 -0.08796 -0.04859 25 1PZ -0.06491 -0.08342 0.29587 0.09880 0.09449 26 6 C 1S -0.08640 -0.11173 0.25025 -0.00221 0.19264 27 1PX -0.19086 0.21258 0.02056 0.04148 -0.15296 28 1PY 0.08636 -0.06127 0.05217 -0.06174 0.01952 29 1PZ -0.06872 0.07038 -0.28851 -0.10067 0.10022 30 7 C 1S 0.36457 -0.17230 -0.23040 -0.15467 0.14113 31 1PX -0.08403 -0.07528 0.11753 -0.08286 0.17953 32 1PY 0.08736 0.14292 0.04300 -0.09125 -0.22384 33 1PZ 0.02304 0.03935 -0.16190 -0.15373 0.01302 34 8 C 1S 0.22276 0.35476 0.07732 -0.03388 -0.27754 35 1PX 0.01406 -0.06537 0.01304 -0.05905 0.06041 36 1PY -0.12120 0.16088 0.12214 0.03434 -0.03526 37 1PZ 0.19050 -0.09285 -0.12129 -0.13298 -0.18205 38 9 C 1S -0.31061 0.27878 0.04860 0.04372 0.27856 39 1PX -0.01864 -0.08185 0.00028 -0.07318 -0.03716 40 1PY 0.03563 0.14277 0.08209 0.02017 0.09108 41 1PZ 0.17617 0.18219 0.16953 0.08131 -0.18691 42 10 H 1S -0.14935 -0.11004 -0.22135 -0.14146 -0.06661 43 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H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83723 52 17 C 1S 0.00000 1.12061 53 1PX 0.00000 0.00000 1.07575 54 1PY 0.00000 0.00000 0.00000 1.03690 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.11495 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 0.83612 57 19 H 1S 0.00000 0.83972 Gross orbital populations: 1 1 1 S 1S 1.56880 2 1PX 0.75590 3 1PY 0.75356 4 1PZ 0.74922 5 1D 0 0.04239 6 1D+1 0.06086 7 1D-1 0.06136 8 1D+2 0.11090 9 1D-2 0.15426 10 2 O 1S 1.87617 11 1PX 1.40794 12 1PY 1.72687 13 1PZ 1.72694 14 3 O 1S 1.87480 15 1PX 1.71901 16 1PY 1.42090 17 1PZ 1.71685 18 4 C 1S 1.13453 19 1PX 1.04463 20 1PY 1.05091 21 1PZ 1.09992 22 5 C 1S 1.09076 23 1PX 0.94953 24 1PY 0.96741 25 1PZ 0.94871 26 6 C 1S 1.09291 27 1PX 0.94413 28 1PY 0.96964 29 1PZ 0.95266 30 7 C 1S 1.13630 31 1PX 1.03878 32 1PY 1.04399 33 1PZ 1.10816 34 8 C 1S 1.10914 35 1PX 1.03827 36 1PY 1.00513 37 1PZ 1.01385 38 9 C 1S 1.10918 39 1PX 1.01028 40 1PY 1.02517 41 1PZ 0.98923 42 10 H 1S 0.83449 43 11 H 1S 0.83230 44 12 H 1S 0.83898 45 13 H 1S 0.84161 46 14 C 1S 1.12057 47 1PX 1.06683 48 1PY 1.05243 49 1PZ 1.11200 50 15 H 1S 0.83954 51 16 H 1S 0.83723 52 17 C 1S 1.12061 53 1PX 1.07575 54 1PY 1.03690 55 1PZ 1.11495 56 18 H 1S 0.83612 57 19 H 1S 0.83972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.257260 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.737917 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.731558 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.329985 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.956413 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.959338 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.327227 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.166394 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.133866 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.834488 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.832302 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838983 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.841612 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.351837 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839545 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837229 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.348207 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836122 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839718 Mulliken charges: 1 1 S 1.742740 2 O -0.737917 3 O -0.731558 4 C -0.329985 5 C 0.043587 6 C 0.040662 7 C -0.327227 8 C -0.166394 9 C -0.133866 10 H 0.165512 11 H 0.167698 12 H 0.161017 13 H 0.158388 14 C -0.351837 15 H 0.160455 16 H 0.162771 17 C -0.348207 18 H 0.163878 19 H 0.160282 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.742740 2 O -0.737917 3 O -0.731558 4 C -0.164473 5 C 0.043587 6 C 0.040662 7 C -0.159529 8 C -0.005376 9 C 0.024522 14 C -0.028611 17 C -0.024047 APT charges: 1 1 S 1.742740 2 O -0.737917 3 O -0.731558 4 C -0.329985 5 C 0.043587 6 C 0.040662 7 C -0.327227 8 C -0.166394 9 C -0.133866 10 H 0.165512 11 H 0.167698 12 H 0.161017 13 H 0.158388 14 C -0.351837 15 H 0.160455 16 H 0.162771 17 C -0.348207 18 H 0.163878 19 H 0.160282 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.742740 2 O -0.737917 3 O -0.731558 4 C -0.164473 5 C 0.043587 6 C 0.040662 7 C -0.159529 8 C -0.005376 9 C 0.024522 14 C -0.028611 17 C -0.024047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9793 Y= 1.4610 Z= 0.4399 Tot= 2.4991 N-N= 3.474999731396D+02 E-N=-6.227920723081D+02 KE=-3.451909358394D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.191990 -0.945380 2 O -1.117720 -1.089664 3 O -1.092427 -0.873497 4 O -1.018520 -1.011605 5 O -0.990537 -0.998877 6 O -0.892786 -0.903180 7 O -0.869240 -0.865831 8 O -0.775761 -0.768668 9 O -0.740368 -0.641655 10 O -0.723102 -0.729100 11 O -0.642548 -0.622790 12 O -0.624347 -0.618544 13 O -0.608809 -0.577978 14 O -0.573904 -0.479496 15 O -0.557318 -0.447100 16 O -0.555340 -0.428593 17 O -0.538748 -0.441457 18 O -0.530087 -0.512812 19 O -0.517457 -0.526515 20 O -0.506922 -0.470616 21 O -0.470360 -0.410352 22 O -0.464506 -0.448700 23 O -0.446841 -0.331014 24 O -0.446260 -0.331699 25 O -0.440284 -0.330490 26 O -0.413476 -0.387041 27 O -0.396484 -0.392374 28 O -0.354738 -0.330916 29 O -0.330887 -0.343604 30 V -0.050440 -0.260917 31 V -0.003234 -0.213101 32 V 0.006007 -0.272058 33 V 0.037721 -0.229123 34 V 0.063792 -0.233700 35 V 0.072455 -0.100525 36 V 0.097845 -0.067258 37 V 0.121027 -0.208801 38 V 0.128826 -0.226562 39 V 0.141651 -0.217854 40 V 0.148797 -0.216319 41 V 0.154540 -0.204289 42 V 0.180390 -0.242270 43 V 0.191053 -0.238172 44 V 0.198154 -0.180445 45 V 0.200800 -0.209716 46 V 0.207419 -0.241024 47 V 0.209637 -0.246599 48 V 0.210916 -0.233340 49 V 0.211580 -0.235784 50 V 0.218390 -0.225879 51 V 0.220063 -0.262247 52 V 0.230542 -0.251061 53 V 0.271332 -0.128500 54 V 0.276068 -0.110178 55 V 0.277317 -0.116099 56 V 0.291909 -0.075426 57 V 0.320243 -0.033180 Total kinetic energy from orbitals=-3.451909358394D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.876 -12.859 79.984 -3.978 -2.354 85.326 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 16 -0.029155753 0.031386186 0.000306535 2 8 0.000014397 -0.000009417 -0.000010011 3 8 -0.000049524 0.000008925 -0.000003033 4 6 0.016747977 -0.019500526 -0.015868320 5 6 -0.000003664 -0.000001390 0.000007052 6 6 -0.000006720 0.000008900 -0.000008297 7 6 0.012470250 -0.011926159 0.015594619 8 6 0.000003316 0.000005744 -0.000029356 9 6 0.000001037 0.000021777 0.000006162 10 1 0.000002168 0.000002394 0.000003072 11 1 -0.000005839 0.000007728 -0.000008336 12 1 -0.000015233 0.000016318 0.000009093 13 1 -0.000001867 -0.000004643 -0.000000646 14 6 -0.000004162 -0.000005989 0.000004034 15 1 0.000000035 0.000001232 -0.000001126 16 1 -0.000000507 -0.000001866 -0.000001946 17 6 0.000004120 -0.000009447 -0.000003829 18 1 -0.000000093 -0.000000543 0.000001670 19 1 0.000000065 0.000000775 0.000002661 ------------------------------------------------------------------- Cartesian Forces: Max 0.031386186 RMS 0.007595880 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026033329 RMS 0.003344865 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03978 0.00300 0.00997 0.01109 0.01139 Eigenvalues --- 0.01443 0.01582 0.01778 0.01956 0.01995 Eigenvalues --- 0.02047 0.02537 0.02716 0.03629 0.03795 Eigenvalues --- 0.04012 0.04207 0.04436 0.04474 0.06306 Eigenvalues --- 0.07227 0.08372 0.08471 0.08576 0.09711 Eigenvalues --- 0.10015 0.10196 0.10598 0.10667 0.11185 Eigenvalues --- 0.13874 0.14480 0.15384 0.25555 0.26339 Eigenvalues --- 0.26737 0.26856 0.26924 0.27329 0.27962 Eigenvalues --- 0.28070 0.31880 0.33238 0.35549 0.38438 Eigenvalues --- 0.42761 0.48684 0.51566 0.55593 0.76662 Eigenvalues --- 0.77313 Eigenvectors required to have negative eigenvalues: R3 R4 D27 D28 D21 1 -0.59344 -0.45865 -0.19140 -0.18905 0.18563 D52 D51 D40 D22 R6 1 0.17273 0.17096 -0.16687 0.14128 0.13194 RFO step: Lambda0=1.492644075D-02 Lambda=-5.74151810D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.879 Iteration 1 RMS(Cart)= 0.06095684 RMS(Int)= 0.00346193 Iteration 2 RMS(Cart)= 0.00426454 RMS(Int)= 0.00138175 Iteration 3 RMS(Cart)= 0.00001065 RMS(Int)= 0.00138172 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00138172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70414 0.00001 0.00000 0.00231 0.00231 2.70645 R2 2.69803 0.00001 0.00000 0.00048 0.00048 2.69851 R3 4.23057 -0.02603 0.00000 0.13796 0.13680 4.36737 R4 3.97221 -0.02108 0.00000 0.16803 0.16691 4.13912 R5 2.80779 -0.00095 0.00000 -0.01030 -0.01019 2.79760 R6 2.71496 -0.00103 0.00000 -0.06394 -0.06366 2.65130 R7 2.05118 0.00000 0.00000 0.00596 0.00596 2.05714 R8 2.82203 -0.00261 0.00000 -0.00852 -0.00774 2.81428 R9 2.52681 0.00001 0.00000 0.00361 0.00361 2.53042 R10 2.82433 -0.00104 0.00000 -0.01463 -0.01414 2.81019 R11 2.52426 0.00000 0.00000 0.00365 0.00365 2.52791 R12 2.73141 -0.00123 0.00000 -0.06778 -0.06704 2.66438 R13 2.05930 0.00000 0.00000 0.00169 0.00169 2.06099 R14 2.59933 -0.00264 0.00000 0.03910 0.04026 2.63959 R15 2.04660 0.00000 0.00000 0.00565 0.00565 2.05224 R16 2.05003 0.00000 0.00000 0.00529 0.00529 2.05532 R17 2.04123 0.00000 0.00000 -0.00015 -0.00015 2.04107 R18 2.04212 0.00000 0.00000 0.00034 0.00034 2.04246 R19 2.04300 0.00000 0.00000 -0.00009 -0.00009 2.04292 R20 2.04137 0.00000 0.00000 -0.00008 -0.00008 2.04129 A1 2.13096 0.00115 0.00000 0.02157 0.02127 2.15223 A2 1.93958 -0.00131 0.00000 -0.01537 -0.01542 1.92417 A3 1.95185 -0.00124 0.00000 -0.01610 -0.01612 1.93572 A4 1.99321 -0.00139 0.00000 0.01503 0.01531 2.00852 A5 1.98619 -0.00143 0.00000 0.00409 0.00471 1.99089 A6 1.29133 0.00575 0.00000 -0.03260 -0.03459 1.25674 A7 1.56576 -0.00029 0.00000 -0.06341 -0.06167 1.50409 A8 1.60057 -0.00041 0.00000 -0.03677 -0.03381 1.56676 A9 1.98032 0.00122 0.00000 -0.01977 -0.02165 1.95868 A10 2.01901 0.00162 0.00000 0.06638 0.06072 2.07973 A11 2.05723 -0.00087 0.00000 -0.01123 -0.01390 2.04332 A12 2.09270 -0.00085 0.00000 0.01011 0.00847 2.10116 A13 1.96000 -0.00103 0.00000 0.01858 0.01576 1.97575 A14 2.14630 0.00052 0.00000 -0.01385 -0.01246 2.13384 A15 2.17684 0.00050 0.00000 -0.00464 -0.00325 2.17359 A16 1.95198 -0.00139 0.00000 0.01747 0.01525 1.96722 A17 2.18526 0.00070 0.00000 -0.00582 -0.00471 2.18055 A18 2.14594 0.00069 0.00000 -0.01166 -0.01055 2.13540 A19 1.62693 -0.00113 0.00000 -0.06797 -0.06608 1.56086 A20 1.65547 -0.00134 0.00000 -0.04034 -0.03728 1.61819 A21 1.96705 0.00235 0.00000 -0.02966 -0.03124 1.93582 A22 1.99143 0.00205 0.00000 0.07043 0.06494 2.05637 A23 2.04401 -0.00095 0.00000 -0.00199 -0.00610 2.03791 A24 2.07675 -0.00090 0.00000 0.01966 0.01698 2.09373 A25 2.00919 -0.00139 0.00000 0.01795 0.01568 2.02487 A26 2.10756 0.00077 0.00000 0.01249 0.01252 2.12009 A27 2.15954 0.00048 0.00000 -0.03765 -0.03714 2.12240 A28 2.02087 -0.00108 0.00000 0.02019 0.01755 2.03842 A29 2.10530 0.00052 0.00000 0.00972 0.01026 2.11557 A30 2.15075 0.00044 0.00000 -0.03588 -0.03506 2.11569 A31 2.15362 0.00000 0.00000 0.00181 0.00181 2.15543 A32 2.15512 0.00000 0.00000 -0.00124 -0.00124 2.15388 A33 1.97445 0.00000 0.00000 -0.00058 -0.00058 1.97387 A34 2.15369 0.00000 0.00000 -0.00015 -0.00015 2.15353 A35 2.15549 0.00000 0.00000 0.00055 0.00055 2.15603 A36 1.97401 0.00000 0.00000 -0.00039 -0.00039 1.97362 D1 2.94769 0.00154 0.00000 0.01739 0.01629 2.96398 D2 0.92863 -0.00006 0.00000 -0.04675 -0.04594 0.88269 D3 -1.23250 0.00073 0.00000 -0.03186 -0.03176 -1.26425 D4 -0.84037 0.00008 0.00000 0.05231 0.05154 -0.78882 D5 -2.85943 -0.00153 0.00000 -0.01183 -0.01068 -2.87011 D6 1.26263 -0.00073 0.00000 0.00306 0.00350 1.26613 D7 1.06812 0.00086 0.00000 0.04240 0.04112 1.10924 D8 -0.95094 -0.00075 0.00000 -0.02175 -0.02111 -0.97205 D9 -3.11207 0.00005 0.00000 -0.00685 -0.00693 -3.11899 D10 -2.91406 -0.00167 0.00000 -0.01474 -0.01383 -2.92789 D11 -0.91507 0.00013 0.00000 0.04416 0.04364 -0.87143 D12 1.25344 -0.00075 0.00000 0.03255 0.03234 1.28578 D13 0.86723 -0.00018 0.00000 -0.03540 -0.03474 0.83249 D14 2.86622 0.00161 0.00000 0.02350 0.02273 2.88895 D15 -1.24846 0.00073 0.00000 0.01189 0.01143 -1.23703 D16 -1.05004 -0.00096 0.00000 -0.03946 -0.03842 -1.08846 D17 0.94895 0.00083 0.00000 0.01943 0.01905 0.96800 D18 3.11746 -0.00005 0.00000 0.00782 0.00776 3.12521 D19 -0.85006 0.00190 0.00000 -0.05338 -0.05341 -0.90347 D20 2.28181 0.00101 0.00000 -0.04339 -0.04283 2.23899 D21 0.75135 0.00132 0.00000 -0.12404 -0.12594 0.62541 D22 -2.39996 0.00044 0.00000 -0.11405 -0.11536 -2.51532 D23 -2.88512 0.00088 0.00000 0.00981 0.00851 -2.87661 D24 0.24676 0.00000 0.00000 0.01980 0.01909 0.26585 D25 0.78088 -0.00176 0.00000 0.04373 0.04390 0.82478 D26 -2.24453 -0.00066 0.00000 0.10140 0.10153 -2.14300 D27 -0.79864 -0.00130 0.00000 0.12956 0.13129 -0.66735 D28 2.45913 -0.00019 0.00000 0.18723 0.18892 2.64805 D29 2.84852 -0.00087 0.00000 -0.00122 -0.00168 2.84684 D30 -0.17689 0.00024 0.00000 0.05645 0.05595 -0.12095 D31 0.05354 -0.00029 0.00000 0.00345 0.00341 0.05695 D32 -3.08676 -0.00120 0.00000 0.00678 0.00735 -3.07941 D33 -3.07813 0.00062 0.00000 -0.00669 -0.00740 -3.08553 D34 0.06475 -0.00029 0.00000 -0.00336 -0.00346 0.06130 D35 0.01300 0.00050 0.00000 -0.01146 -0.01173 0.00126 D36 -3.13068 0.00050 0.00000 -0.01052 -0.01079 -3.14147 D37 -3.13953 -0.00050 0.00000 -0.00010 0.00017 -3.13936 D38 -0.00003 -0.00050 0.00000 0.00085 0.00112 0.00109 D39 0.84990 -0.00295 0.00000 0.04382 0.04375 0.89364 D40 -0.83911 -0.00118 0.00000 0.11158 0.11361 -0.72550 D41 2.90216 -0.00119 0.00000 -0.03284 -0.03186 2.87029 D42 -2.29296 -0.00206 0.00000 0.04058 0.03993 -2.25303 D43 2.30122 -0.00029 0.00000 0.10834 0.10979 2.41101 D44 -0.24070 -0.00030 0.00000 -0.03608 -0.03568 -0.27638 D45 -0.00017 0.00050 0.00000 0.00160 0.00129 0.00112 D46 3.13831 0.00050 0.00000 0.00233 0.00201 3.14033 D47 -3.14033 -0.00050 0.00000 0.00527 0.00558 -3.13475 D48 -0.00185 -0.00050 0.00000 0.00599 0.00630 0.00445 D49 -0.82460 0.00274 0.00000 -0.03112 -0.03135 -0.85595 D50 2.19575 0.00161 0.00000 -0.09700 -0.09744 2.09830 D51 0.84601 0.00115 0.00000 -0.11542 -0.11739 0.72863 D52 -2.41682 0.00002 0.00000 -0.18130 -0.18348 -2.60031 D53 -2.90734 0.00116 0.00000 0.02442 0.02517 -2.88217 D54 0.11302 0.00003 0.00000 -0.04147 -0.04093 0.07209 D55 -0.01807 0.00024 0.00000 -0.00468 -0.00477 -0.02284 D56 3.00398 -0.00090 0.00000 -0.06051 -0.05905 2.94493 D57 -3.03436 0.00139 0.00000 0.05933 0.05754 -2.97683 D58 -0.01231 0.00025 0.00000 0.00350 0.00325 -0.00905 Item Value Threshold Converged? Maximum Force 0.026033 0.000450 NO RMS Force 0.003345 0.000300 NO Maximum Displacement 0.259302 0.001800 NO RMS Displacement 0.059614 0.001200 NO Predicted change in Energy= 5.837404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.211018 -0.006454 0.006854 2 8 0 -0.833380 0.385038 0.001946 3 8 0 -2.640546 -1.362555 0.131939 4 6 0 -3.475981 1.533698 1.176917 5 6 0 -4.658194 0.821908 0.640832 6 6 0 -4.619110 0.650444 -0.838003 7 6 0 -3.361718 1.164992 -1.442677 8 6 0 -2.851829 2.387749 -0.960213 9 6 0 -2.901748 2.568905 0.423900 10 1 0 -3.306903 1.474661 2.250675 11 1 0 -3.141365 0.847440 -2.462520 12 1 0 -2.293515 3.062209 -1.602695 13 1 0 -2.374077 3.389632 0.904428 14 6 0 -5.649354 0.387597 1.429507 15 1 0 -5.661380 0.522962 2.501013 16 1 0 -6.520274 -0.133792 1.058251 17 6 0 -5.594588 0.103210 -1.571796 18 1 0 -6.517537 -0.270425 -1.150771 19 1 0 -5.542684 -0.009007 -2.644900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432192 0.000000 3 O 1.427989 2.517306 0.000000 4 C 2.311113 3.111802 3.190330 0.000000 5 C 2.660223 3.902337 3.016912 1.480426 0.000000 6 C 2.635186 3.886863 2.984571 2.479270 1.489255 7 C 2.190328 3.014591 3.063984 2.647881 2.477816 8 C 2.660463 3.001789 3.911804 2.384594 2.877179 9 C 2.698797 3.037345 3.950930 1.403008 2.486798 10 H 2.903343 3.516017 3.603175 1.088591 2.200834 11 H 2.773533 3.407961 3.444722 3.718658 3.454305 12 H 3.466143 3.445884 4.765283 3.385382 3.955259 13 H 3.516479 3.495112 4.821932 2.175530 3.446720 14 C 3.741841 5.023101 3.714786 2.470000 1.339041 15 H 4.290235 5.438193 4.277046 2.747870 2.134484 16 H 4.437492 5.807385 4.173751 3.473086 2.134231 17 C 3.735333 5.022469 3.711811 3.753693 2.507805 18 H 4.467201 5.836782 4.227191 4.233681 2.803603 19 H 4.258145 5.416512 4.238552 4.610583 3.502681 6 7 8 9 10 6 C 0.000000 7 C 1.487087 0.000000 8 C 2.481219 1.409927 0.000000 9 C 2.867442 2.380474 1.396810 0.000000 10 H 3.455598 3.706718 3.369069 2.167632 0.000000 11 H 2.204903 1.090630 2.171016 3.369315 4.757628 12 H 3.436533 2.183139 1.085999 2.172645 4.289024 13 H 3.947074 3.381325 2.170000 1.087629 2.519853 14 C 2.504414 3.753274 4.187782 3.649478 2.709816 15 H 3.500229 4.610135 4.832297 4.014455 2.551855 16 H 2.797361 4.232961 4.887725 4.560779 3.786127 17 C 1.337712 2.475835 3.621585 4.160991 4.661080 18 H 2.133037 3.479199 4.532065 4.859559 4.992327 19 H 2.133715 2.753221 3.977853 4.799761 5.582709 11 12 13 14 15 11 H 0.000000 12 H 2.522569 0.000000 13 H 4.288101 2.529696 0.000000 14 C 4.652885 5.254470 4.473853 0.000000 15 H 5.576058 5.884787 4.644700 1.080090 0.000000 16 H 4.977516 5.929633 5.443264 1.080824 1.802939 17 C 2.713958 4.433251 5.225318 3.015244 4.094927 18 H 3.790626 5.399356 5.898145 2.800815 3.833796 19 H 2.555992 4.590823 5.847097 4.095053 5.174698 16 17 18 19 16 H 0.000000 17 C 2.798252 0.000000 18 H 2.213245 1.081065 0.000000 19 H 3.832046 1.080203 1.803081 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 16 0 -1.142348 -0.714450 -0.070952 2 8 0 -2.532697 -0.370785 -0.070944 3 8 0 -0.666275 -2.056869 -0.173020 4 6 0 0.067672 0.847869 -1.269390 5 6 0 1.274217 0.186824 -0.722645 6 6 0 1.242249 0.039923 0.759003 7 6 0 -0.031711 0.521166 1.356379 8 6 0 -0.583962 1.716969 0.853421 9 6 0 -0.541427 1.875581 -0.533702 10 1 0 -0.100107 0.764310 -2.341723 11 1 0 -0.240148 0.214017 2.381897 12 1 0 -1.164763 2.382828 1.484847 13 1 0 -1.097543 2.669075 -1.027704 14 6 0 2.279183 -0.226654 -1.505019 15 1 0 2.285679 -0.109657 -2.578734 16 1 0 3.167906 -0.711075 -1.125957 17 6 0 2.236645 -0.460389 1.500851 18 1 0 3.171632 -0.809183 1.085109 19 1 0 2.189496 -0.555605 2.575816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4632379 1.0008305 0.9250036 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.3469781711 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\TSOPT_afterfreeze_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.008586 -0.000016 -0.018779 Ang= 2.37 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) = 0.178182718716E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005850930 0.006922258 0.001685161 2 8 0.000048779 0.000094719 0.000025519 3 8 0.000054823 -0.000247212 0.000041969 4 6 0.006440331 -0.006387342 -0.003029479 5 6 -0.001764737 0.000319585 0.000420769 6 6 -0.001095601 0.000082017 -0.000365781 7 6 0.003240501 -0.002364258 0.001577781 8 6 0.000161006 -0.000757991 -0.004354681 9 6 -0.000438816 0.001200952 0.004456098 10 1 -0.000360196 0.000601262 0.000391503 11 1 -0.000173696 0.000291146 -0.000594926 12 1 -0.000281105 -0.000005660 -0.000277373 13 1 -0.000318039 0.000075500 0.000148515 14 6 0.000165826 0.000090293 -0.000272535 15 1 0.000019554 0.000003451 0.000015401 16 1 0.000007079 -0.000031775 -0.000011316 17 6 0.000128466 0.000112291 0.000135895 18 1 0.000006361 0.000007837 0.000013676 19 1 0.000010395 -0.000007073 -0.000006196 ------------------------------------------------------------------- Cartesian Forces: Max 0.006922258 RMS 0.002062405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005868955 RMS 0.000819791 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04933 0.00300 0.00996 0.01110 0.01150 Eigenvalues --- 0.01429 0.01626 0.01778 0.01956 0.01994 Eigenvalues --- 0.02046 0.02538 0.02776 0.03610 0.03784 Eigenvalues --- 0.03991 0.04188 0.04440 0.04474 0.06369 Eigenvalues --- 0.07230 0.08403 0.08471 0.08579 0.09696 Eigenvalues --- 0.09984 0.10189 0.10598 0.10666 0.11157 Eigenvalues --- 0.13872 0.14454 0.15382 0.25553 0.26337 Eigenvalues --- 0.26730 0.26856 0.26924 0.27323 0.27962 Eigenvalues --- 0.28069 0.31860 0.33184 0.35508 0.38413 Eigenvalues --- 0.42705 0.48683 0.51565 0.55424 0.76661 Eigenvalues --- 0.77311 Eigenvectors required to have negative eigenvalues: R3 R4 D27 D28 D21 1 -0.57187 -0.48506 -0.19254 -0.18735 0.18671 D51 D52 D40 D22 R12 1 0.18028 0.17768 -0.17604 0.14045 0.13573 RFO step: Lambda0=7.181928098D-04 Lambda=-5.38960083D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02065779 RMS(Int)= 0.00037263 Iteration 2 RMS(Cart)= 0.00054019 RMS(Int)= 0.00016749 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70645 0.00007 0.00000 0.00104 0.00104 2.70749 R2 2.69851 0.00022 0.00000 0.00046 0.00046 2.69897 R3 4.36737 -0.00587 0.00000 -0.02350 -0.02356 4.34381 R4 4.13912 -0.00269 0.00000 0.12207 0.12182 4.26094 R5 2.79760 0.00111 0.00000 0.00574 0.00569 2.80329 R6 2.65130 -0.00015 0.00000 -0.01574 -0.01566 2.63564 R7 2.05714 0.00030 0.00000 0.00438 0.00438 2.06152 R8 2.81428 0.00038 0.00000 -0.00072 -0.00065 2.81364 R9 2.53042 -0.00032 0.00000 -0.00059 -0.00059 2.52983 R10 2.81019 0.00083 0.00000 -0.00460 -0.00451 2.80568 R11 2.52791 -0.00023 0.00000 0.00125 0.00125 2.52916 R12 2.66438 -0.00060 0.00000 -0.02709 -0.02699 2.63738 R13 2.06099 0.00044 0.00000 -0.00072 -0.00072 2.06027 R14 2.63959 0.00381 0.00000 0.02392 0.02412 2.66370 R15 2.05224 0.00002 0.00000 0.00200 0.00200 2.05424 R16 2.05532 -0.00003 0.00000 -0.00052 -0.00052 2.05481 R17 2.04107 0.00002 0.00000 0.00019 0.00019 2.04126 R18 2.04246 0.00001 0.00000 0.00049 0.00049 2.04295 R19 2.04292 0.00000 0.00000 -0.00018 -0.00018 2.04274 R20 2.04129 0.00001 0.00000 0.00004 0.00004 2.04133 A1 2.15223 0.00034 0.00000 0.00734 0.00730 2.15953 A2 1.92417 -0.00032 0.00000 -0.00625 -0.00628 1.91789 A3 1.93572 -0.00027 0.00000 -0.01032 -0.01031 1.92541 A4 2.00852 -0.00051 0.00000 0.00525 0.00533 2.01385 A5 1.99089 -0.00053 0.00000 0.00418 0.00427 1.99516 A6 1.25674 0.00185 0.00000 -0.00737 -0.00766 1.24908 A7 1.50409 0.00004 0.00000 0.00135 0.00140 1.50549 A8 1.56676 0.00020 0.00000 0.00551 0.00562 1.57238 A9 1.95868 0.00050 0.00000 0.00146 0.00130 1.95997 A10 2.07973 -0.00004 0.00000 0.00391 0.00364 2.08337 A11 2.04332 0.00007 0.00000 -0.00582 -0.00570 2.03762 A12 2.10116 -0.00030 0.00000 -0.00083 -0.00073 2.10043 A13 1.97575 0.00000 0.00000 0.00226 0.00203 1.97778 A14 2.13384 0.00012 0.00000 -0.00358 -0.00346 2.13038 A15 2.17359 -0.00012 0.00000 0.00131 0.00142 2.17501 A16 1.96722 0.00005 0.00000 0.00963 0.00956 1.97678 A17 2.18055 -0.00006 0.00000 -0.00467 -0.00464 2.17592 A18 2.13540 0.00001 0.00000 -0.00496 -0.00492 2.13047 A19 1.56086 -0.00050 0.00000 -0.03263 -0.03226 1.52860 A20 1.61819 -0.00041 0.00000 -0.02561 -0.02527 1.59293 A21 1.93582 0.00117 0.00000 0.00126 0.00113 1.93695 A22 2.05637 0.00021 0.00000 0.01780 0.01674 2.07311 A23 2.03791 0.00001 0.00000 -0.00003 -0.00056 2.03735 A24 2.09373 -0.00034 0.00000 0.00904 0.00865 2.10239 A25 2.02487 -0.00043 0.00000 0.00890 0.00886 2.03373 A26 2.12009 0.00001 0.00000 0.00307 0.00304 2.12313 A27 2.12240 0.00038 0.00000 -0.01425 -0.01424 2.10816 A28 2.03842 -0.00051 0.00000 0.00101 0.00094 2.03937 A29 2.11557 0.00005 0.00000 0.00517 0.00513 2.12070 A30 2.11569 0.00041 0.00000 -0.00882 -0.00882 2.10686 A31 2.15543 -0.00002 0.00000 0.00096 0.00096 2.15639 A32 2.15388 0.00000 0.00000 -0.00051 -0.00051 2.15337 A33 1.97387 0.00002 0.00000 -0.00044 -0.00044 1.97343 A34 2.15353 -0.00002 0.00000 0.00036 0.00036 2.15389 A35 2.15603 0.00000 0.00000 -0.00016 -0.00016 2.15588 A36 1.97362 0.00002 0.00000 -0.00020 -0.00020 1.97342 D1 2.96398 0.00009 0.00000 -0.01113 -0.01127 2.95270 D2 0.88269 0.00014 0.00000 -0.01456 -0.01444 0.86825 D3 -1.26425 0.00025 0.00000 -0.01669 -0.01671 -1.28096 D4 -0.78882 -0.00043 0.00000 -0.00007 -0.00016 -0.78898 D5 -2.87011 -0.00037 0.00000 -0.00350 -0.00333 -2.87344 D6 1.26613 -0.00027 0.00000 -0.00563 -0.00560 1.26054 D7 1.10924 -0.00023 0.00000 0.00082 0.00067 1.10991 D8 -0.97205 -0.00017 0.00000 -0.00262 -0.00250 -0.97454 D9 -3.11899 -0.00006 0.00000 -0.00474 -0.00476 -3.12376 D10 -2.92789 -0.00019 0.00000 -0.00424 -0.00440 -2.93229 D11 -0.87143 0.00000 0.00000 0.01165 0.01181 -0.85962 D12 1.28578 -0.00021 0.00000 0.00957 0.00957 1.29535 D13 0.83249 0.00029 0.00000 -0.00853 -0.00873 0.82376 D14 2.88895 0.00047 0.00000 0.00736 0.00748 2.89643 D15 -1.23703 0.00026 0.00000 0.00528 0.00524 -1.23178 D16 -1.08846 0.00010 0.00000 -0.01096 -0.01112 -1.09957 D17 0.96800 0.00028 0.00000 0.00493 0.00509 0.97310 D18 3.12521 0.00007 0.00000 0.00285 0.00286 3.12807 D19 -0.90347 0.00057 0.00000 -0.01187 -0.01211 -0.91558 D20 2.23899 0.00023 0.00000 -0.00789 -0.00805 2.23094 D21 0.62541 0.00083 0.00000 -0.00513 -0.00518 0.62023 D22 -2.51532 0.00049 0.00000 -0.00116 -0.00112 -2.51644 D23 -2.87661 -0.00003 0.00000 -0.01339 -0.01348 -2.89009 D24 0.26585 -0.00037 0.00000 -0.00942 -0.00942 0.25643 D25 0.82478 -0.00052 0.00000 0.02058 0.02075 0.84553 D26 -2.14300 -0.00029 0.00000 0.03832 0.03844 -2.10456 D27 -0.66735 -0.00069 0.00000 0.01614 0.01614 -0.65121 D28 2.64805 -0.00046 0.00000 0.03387 0.03384 2.68189 D29 2.84684 0.00012 0.00000 0.02567 0.02574 2.87258 D30 -0.12095 0.00035 0.00000 0.04341 0.04344 -0.07751 D31 0.05695 -0.00020 0.00000 -0.02917 -0.02909 0.02786 D32 -3.07941 -0.00052 0.00000 -0.02970 -0.02957 -3.10898 D33 -3.08553 0.00015 0.00000 -0.03325 -0.03328 -3.11881 D34 0.06130 -0.00017 0.00000 -0.03379 -0.03376 0.02754 D35 0.00126 0.00018 0.00000 -0.00685 -0.00691 -0.00564 D36 -3.14147 0.00022 0.00000 -0.00656 -0.00661 3.13511 D37 -3.13936 -0.00020 0.00000 -0.00242 -0.00237 3.14146 D38 0.00109 -0.00016 0.00000 -0.00212 -0.00207 -0.00098 D39 0.89364 -0.00129 0.00000 0.00920 0.00911 0.90276 D40 -0.72550 -0.00056 0.00000 0.05510 0.05538 -0.67011 D41 2.87029 -0.00022 0.00000 -0.00714 -0.00699 2.86331 D42 -2.25303 -0.00098 0.00000 0.00972 0.00959 -2.24345 D43 2.41101 -0.00025 0.00000 0.05562 0.05586 2.46687 D44 -0.27638 0.00009 0.00000 -0.00663 -0.00652 -0.28290 D45 0.00112 0.00018 0.00000 0.00200 0.00197 0.00310 D46 3.14033 0.00018 0.00000 0.00276 0.00273 -3.14013 D47 -3.13475 -0.00017 0.00000 0.00138 0.00141 -3.13335 D48 0.00445 -0.00017 0.00000 0.00214 0.00216 0.00661 D49 -0.85595 0.00114 0.00000 0.00266 0.00268 -0.85327 D50 2.09830 0.00095 0.00000 -0.01218 -0.01219 2.08612 D51 0.72863 0.00036 0.00000 -0.04684 -0.04709 0.68153 D52 -2.60031 0.00018 0.00000 -0.06167 -0.06196 -2.66226 D53 -2.88217 0.00011 0.00000 0.01515 0.01532 -2.86685 D54 0.07209 -0.00007 0.00000 0.00031 0.00045 0.07254 D55 -0.02284 0.00021 0.00000 0.01177 0.01169 -0.01115 D56 2.94493 -0.00006 0.00000 -0.00449 -0.00438 2.94055 D57 -2.97683 0.00044 0.00000 0.02460 0.02443 -2.95239 D58 -0.00905 0.00016 0.00000 0.00835 0.00836 -0.00069 Item Value Threshold Converged? Maximum Force 0.005869 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.080019 0.001800 NO RMS Displacement 0.020580 0.001200 NO Predicted change in Energy= 8.628109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.214322 -0.009689 0.025135 2 8 0 -0.838743 0.390924 0.018518 3 8 0 -2.644859 -1.365771 0.149771 4 6 0 -3.472548 1.533237 1.174057 5 6 0 -4.658355 0.823997 0.634211 6 6 0 -4.623156 0.658358 -0.845040 7 6 0 -3.390553 1.204398 -1.467031 8 6 0 -2.855931 2.393071 -0.967976 9 6 0 -2.893782 2.561857 0.430941 10 1 0 -3.314780 1.475890 2.251973 11 1 0 -3.173502 0.886098 -2.486939 12 1 0 -2.270234 3.061928 -1.593505 13 1 0 -2.336832 3.364225 0.908808 14 6 0 -5.649189 0.392757 1.424446 15 1 0 -5.656901 0.522216 2.496823 16 1 0 -6.525148 -0.120854 1.053452 17 6 0 -5.590983 0.085025 -1.570191 18 1 0 -6.499903 -0.312769 -1.141102 19 1 0 -5.545479 -0.026685 -2.643661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432743 0.000000 3 O 1.428234 2.522946 0.000000 4 C 2.298646 3.094686 3.184097 0.000000 5 C 2.653169 3.893080 3.013956 1.483439 0.000000 6 C 2.646880 3.890891 3.000067 2.483156 1.488912 7 C 2.254792 3.062733 3.126640 2.662744 2.483394 8 C 2.677907 3.008456 3.927187 2.389109 2.877105 9 C 2.690575 3.017653 3.945539 1.394723 2.484994 10 H 2.894263 3.506598 3.597650 1.090908 2.201661 11 H 2.834250 3.460290 3.507508 3.729760 3.456910 12 H 3.472456 3.432498 4.773245 3.382581 3.959063 13 H 3.489868 3.446361 4.800403 2.170881 3.452192 14 C 3.730730 5.011690 3.707184 2.470052 1.338727 15 H 4.271242 5.419767 4.259758 2.746501 2.134827 16 H 4.433172 5.802432 4.174099 3.474036 2.133875 17 C 3.735757 5.020095 3.707119 3.757124 2.505048 18 H 4.451761 5.821395 4.199587 4.234687 2.799156 19 H 4.268415 5.423556 4.243820 4.615774 3.500728 6 7 8 9 10 6 C 0.000000 7 C 1.484703 0.000000 8 C 2.479401 1.395643 0.000000 9 C 2.870918 2.385744 1.409572 0.000000 10 H 3.460014 3.729670 3.379324 2.161647 0.000000 11 H 2.202089 1.090247 2.163115 3.376453 4.777562 12 H 3.445808 2.172908 1.087059 2.176526 4.288856 13 H 3.952844 3.379318 2.175988 1.087356 2.515210 14 C 2.504766 3.757770 4.186554 3.644766 2.703229 15 H 3.500744 4.616691 4.832221 4.007846 2.540665 16 H 2.798039 4.234952 4.885607 4.557552 3.780544 17 C 1.338374 2.470937 3.629084 4.173023 4.660960 18 H 2.133757 3.475066 4.542035 4.872259 4.985707 19 H 2.134245 2.746585 3.987080 4.815104 5.585784 11 12 13 14 15 11 H 0.000000 12 H 2.519594 0.000000 13 H 4.286283 2.521386 0.000000 14 C 4.655249 5.258312 4.479645 0.000000 15 H 5.580104 5.886462 4.649910 1.080190 0.000000 16 H 4.978138 5.936395 5.450568 1.081081 1.802973 17 C 2.706725 4.459806 5.242908 3.010970 4.090976 18 H 3.783319 5.429857 5.920606 2.793478 3.826533 19 H 2.546372 4.622725 5.866320 4.090988 5.170907 16 17 18 19 16 H 0.000000 17 C 2.792590 0.000000 18 H 2.203075 1.080969 0.000000 19 H 3.825868 1.080225 1.802901 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 16 0 -1.138667 -0.728575 -0.025589 2 8 0 -2.528973 -0.382467 -0.028838 3 8 0 -0.655868 -2.072547 -0.047896 4 6 0 0.041708 0.764069 -1.314970 5 6 0 1.261890 0.147407 -0.739231 6 6 0 1.252649 0.100711 0.748921 7 6 0 0.007401 0.646986 1.344977 8 6 0 -0.580829 1.769736 0.760824 9 6 0 -0.568016 1.826167 -0.647560 10 1 0 -0.127688 0.613644 -2.382096 11 1 0 -0.183415 0.404030 2.390540 12 1 0 -1.184614 2.463742 1.340045 13 1 0 -1.162817 2.565017 -1.179212 14 6 0 2.258795 -0.307528 -1.508260 15 1 0 2.247329 -0.265026 -2.587553 16 1 0 3.159373 -0.755041 -1.111486 17 6 0 2.252023 -0.374070 1.501967 18 1 0 3.170460 -0.769665 1.091512 19 1 0 2.225034 -0.400273 2.581537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4552089 1.0007628 0.9242939 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1255181637 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\TSOPT_afterfreeze_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999511 0.030722 -0.005228 -0.002403 Ang= 3.58 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) = 0.178185267848E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000903213 -0.000960328 0.000855350 2 8 -0.000234048 0.000123511 0.000040901 3 8 -0.000066949 0.000140031 0.000145249 4 6 0.000298096 -0.000250869 0.000398197 5 6 -0.000032311 0.000478075 0.000196201 6 6 -0.000656245 -0.000648111 0.000078552 7 6 -0.000600247 -0.000224562 -0.001307939 8 6 0.001330516 0.000333038 -0.001341307 9 6 -0.000285683 0.000235472 0.002040061 10 1 -0.000005844 0.000005390 -0.000211236 11 1 -0.000208840 0.000283157 -0.000673774 12 1 -0.000275155 0.000154634 -0.000125620 13 1 -0.000235663 0.000188621 0.000026396 14 6 -0.000012442 0.000031386 -0.000155054 15 1 0.000024234 0.000002837 -0.000019159 16 1 0.000024931 -0.000004474 0.000022380 17 6 0.000059004 0.000114338 0.000023482 18 1 -0.000024875 0.000015322 0.000016831 19 1 -0.000001690 -0.000017468 -0.000009511 ------------------------------------------------------------------- Cartesian Forces: Max 0.002040061 RMS 0.000512957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001827318 RMS 0.000280478 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05210 0.00290 0.00984 0.01108 0.01155 Eigenvalues --- 0.01337 0.01657 0.01778 0.01955 0.01997 Eigenvalues --- 0.02048 0.02526 0.02811 0.03518 0.03759 Eigenvalues --- 0.03967 0.04186 0.04441 0.04473 0.06397 Eigenvalues --- 0.07224 0.08405 0.08471 0.08580 0.09687 Eigenvalues --- 0.09967 0.10197 0.10597 0.10667 0.11138 Eigenvalues --- 0.13869 0.14441 0.15380 0.25551 0.26335 Eigenvalues --- 0.26724 0.26856 0.26923 0.27319 0.27962 Eigenvalues --- 0.28068 0.31837 0.33166 0.35502 0.38365 Eigenvalues --- 0.42697 0.48682 0.51565 0.55191 0.76661 Eigenvalues --- 0.77309 Eigenvectors required to have negative eigenvalues: R3 R4 D51 D27 D40 1 -0.55309 -0.51738 0.18838 -0.18424 -0.18369 D21 D28 D52 D43 R6 1 0.17829 -0.17769 0.17667 -0.13668 0.13419 RFO step: Lambda0=9.066406442D-06 Lambda=-1.10499320D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01413912 RMS(Int)= 0.00007912 Iteration 2 RMS(Cart)= 0.00013295 RMS(Int)= 0.00003203 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70749 -0.00019 0.00000 -0.00059 -0.00059 2.70690 R2 2.69897 -0.00010 0.00000 -0.00049 -0.00049 2.69848 R3 4.34381 0.00021 0.00000 -0.04046 -0.04052 4.30329 R4 4.26094 0.00136 0.00000 0.03571 0.03571 4.29665 R5 2.80329 0.00013 0.00000 0.00266 0.00267 2.80596 R6 2.63564 -0.00003 0.00000 0.00301 0.00301 2.63866 R7 2.06152 -0.00021 0.00000 -0.00026 -0.00026 2.06126 R8 2.81364 0.00038 0.00000 0.00037 0.00038 2.81401 R9 2.52983 -0.00013 0.00000 -0.00059 -0.00059 2.52924 R10 2.80568 0.00067 0.00000 -0.00036 -0.00036 2.80532 R11 2.52916 -0.00009 0.00000 0.00015 0.00015 2.52931 R12 2.63738 0.00096 0.00000 0.00150 0.00153 2.63891 R13 2.06027 0.00051 0.00000 0.00037 0.00037 2.06064 R14 2.66370 0.00183 0.00000 0.00319 0.00324 2.66694 R15 2.05424 0.00002 0.00000 -0.00016 -0.00016 2.05408 R16 2.05481 0.00003 0.00000 -0.00085 -0.00085 2.05395 R17 2.04126 -0.00002 0.00000 0.00005 0.00005 2.04131 R18 2.04295 -0.00003 0.00000 -0.00007 -0.00007 2.04288 R19 2.04274 0.00002 0.00000 0.00007 0.00007 2.04281 R20 2.04133 0.00001 0.00000 0.00000 0.00000 2.04133 A1 2.15953 0.00016 0.00000 0.00232 0.00230 2.16183 A2 1.91789 -0.00009 0.00000 0.00035 0.00037 1.91826 A3 1.92541 0.00000 0.00000 -0.00388 -0.00387 1.92154 A4 2.01385 -0.00017 0.00000 -0.00518 -0.00518 2.00867 A5 1.99516 -0.00012 0.00000 0.00372 0.00375 1.99891 A6 1.24908 0.00021 0.00000 0.00234 0.00227 1.25135 A7 1.50549 -0.00008 0.00000 0.01195 0.01199 1.51748 A8 1.57238 0.00028 0.00000 0.00940 0.00946 1.58184 A9 1.95997 -0.00005 0.00000 -0.00328 -0.00330 1.95667 A10 2.08337 -0.00004 0.00000 -0.00699 -0.00715 2.07622 A11 2.03762 0.00011 0.00000 -0.00020 -0.00022 2.03740 A12 2.10043 -0.00013 0.00000 -0.00004 -0.00007 2.10035 A13 1.97778 0.00040 0.00000 0.00007 -0.00001 1.97777 A14 2.13038 -0.00012 0.00000 -0.00023 -0.00019 2.13019 A15 2.17501 -0.00028 0.00000 0.00015 0.00019 2.17520 A16 1.97678 -0.00004 0.00000 0.00158 0.00151 1.97829 A17 2.17592 0.00001 0.00000 -0.00100 -0.00097 2.17495 A18 2.13047 0.00003 0.00000 -0.00057 -0.00054 2.12994 A19 1.52860 -0.00024 0.00000 -0.00969 -0.00966 1.51893 A20 1.59293 -0.00014 0.00000 -0.00971 -0.00966 1.58327 A21 1.93695 0.00046 0.00000 0.01287 0.01282 1.94977 A22 2.07311 -0.00010 0.00000 0.00270 0.00257 2.07568 A23 2.03735 0.00011 0.00000 0.00122 0.00127 2.03862 A24 2.10239 -0.00005 0.00000 -0.00121 -0.00118 2.10121 A25 2.03373 -0.00026 0.00000 0.00255 0.00254 2.03628 A26 2.12313 0.00010 0.00000 -0.00064 -0.00067 2.12246 A27 2.10816 0.00020 0.00000 0.00025 0.00022 2.10838 A28 2.03937 0.00000 0.00000 -0.00278 -0.00279 2.03658 A29 2.12070 0.00000 0.00000 0.00194 0.00194 2.12264 A30 2.10686 0.00002 0.00000 0.00124 0.00124 2.10811 A31 2.15639 -0.00004 0.00000 -0.00030 -0.00030 2.15609 A32 2.15337 0.00003 0.00000 0.00040 0.00040 2.15376 A33 1.97343 0.00001 0.00000 -0.00010 -0.00010 1.97333 A34 2.15389 -0.00002 0.00000 -0.00001 -0.00001 2.15388 A35 2.15588 0.00002 0.00000 0.00010 0.00010 2.15598 A36 1.97342 0.00000 0.00000 -0.00009 -0.00009 1.97332 D1 2.95270 -0.00009 0.00000 -0.01072 -0.01071 2.94199 D2 0.86825 -0.00003 0.00000 -0.00260 -0.00262 0.86563 D3 -1.28096 -0.00001 0.00000 -0.00628 -0.00629 -1.28725 D4 -0.78898 -0.00015 0.00000 -0.01313 -0.01309 -0.80207 D5 -2.87344 -0.00010 0.00000 -0.00500 -0.00501 -2.87844 D6 1.26054 -0.00008 0.00000 -0.00868 -0.00867 1.25187 D7 1.10991 -0.00017 0.00000 -0.00706 -0.00703 1.10287 D8 -0.97454 -0.00012 0.00000 0.00107 0.00105 -0.97349 D9 -3.12376 -0.00010 0.00000 -0.00261 -0.00261 -3.12637 D10 -2.93229 0.00015 0.00000 -0.00477 -0.00476 -2.93706 D11 -0.85962 0.00005 0.00000 -0.00173 -0.00171 -0.86133 D12 1.29535 0.00005 0.00000 -0.00408 -0.00407 1.29128 D13 0.82376 0.00001 0.00000 -0.00837 -0.00839 0.81536 D14 2.89643 -0.00009 0.00000 -0.00534 -0.00534 2.89109 D15 -1.23178 -0.00008 0.00000 -0.00769 -0.00770 -1.23949 D16 -1.09957 0.00010 0.00000 -0.00274 -0.00274 -1.10232 D17 0.97310 0.00000 0.00000 0.00029 0.00031 0.97341 D18 3.12807 0.00001 0.00000 -0.00206 -0.00205 3.12602 D19 -0.91558 -0.00006 0.00000 0.00848 0.00852 -0.90707 D20 2.23094 -0.00009 0.00000 0.01052 0.01055 2.24149 D21 0.62023 0.00022 0.00000 0.02665 0.02661 0.64683 D22 -2.51644 0.00019 0.00000 0.02869 0.02864 -2.48779 D23 -2.89009 0.00002 0.00000 0.00600 0.00601 -2.88408 D24 0.25643 -0.00001 0.00000 0.00804 0.00805 0.26448 D25 0.84553 -0.00006 0.00000 0.00207 0.00206 0.84759 D26 -2.10456 -0.00012 0.00000 -0.00035 -0.00037 -2.10493 D27 -0.65121 -0.00013 0.00000 -0.01724 -0.01717 -0.66838 D28 2.68189 -0.00018 0.00000 -0.01965 -0.01960 2.66228 D29 2.87258 0.00003 0.00000 0.00427 0.00429 2.87687 D30 -0.07751 -0.00003 0.00000 0.00186 0.00186 -0.07565 D31 0.02786 -0.00005 0.00000 -0.02655 -0.02656 0.00130 D32 -3.10898 0.00000 0.00000 -0.02760 -0.02760 -3.13658 D33 -3.11881 -0.00002 0.00000 -0.02865 -0.02866 3.13572 D34 0.02754 0.00003 0.00000 -0.02970 -0.02970 -0.00217 D35 -0.00564 0.00001 0.00000 -0.00293 -0.00293 -0.00857 D36 3.13511 0.00003 0.00000 -0.00268 -0.00268 3.13243 D37 3.14146 -0.00002 0.00000 -0.00066 -0.00066 3.14080 D38 -0.00098 0.00000 0.00000 -0.00040 -0.00040 -0.00138 D39 0.90276 -0.00022 0.00000 0.00448 0.00450 0.90726 D40 -0.67011 0.00007 0.00000 0.02100 0.02100 -0.64911 D41 2.86331 0.00019 0.00000 0.01412 0.01412 2.87743 D42 -2.24345 -0.00026 0.00000 0.00550 0.00552 -2.23793 D43 2.46687 0.00002 0.00000 0.02202 0.02201 2.48888 D44 -0.28290 0.00014 0.00000 0.01514 0.01514 -0.26776 D45 0.00310 -0.00001 0.00000 0.00007 0.00007 0.00317 D46 -3.14013 -0.00001 0.00000 0.00071 0.00070 -3.13943 D47 -3.13335 0.00005 0.00000 -0.00107 -0.00107 -3.13441 D48 0.00661 0.00004 0.00000 -0.00044 -0.00043 0.00618 D49 -0.85327 0.00016 0.00000 0.00460 0.00456 -0.84871 D50 2.08612 0.00042 0.00000 0.01650 0.01649 2.10261 D51 0.68153 -0.00019 0.00000 -0.01179 -0.01181 0.66972 D52 -2.66226 0.00007 0.00000 0.00012 0.00012 -2.66214 D53 -2.86685 -0.00028 0.00000 -0.00404 -0.00408 -2.87093 D54 0.07254 -0.00002 0.00000 0.00786 0.00785 0.08039 D55 -0.01115 0.00017 0.00000 0.01064 0.01065 -0.00050 D56 2.94055 0.00022 0.00000 0.01312 0.01315 2.95370 D57 -2.95239 -0.00007 0.00000 -0.00104 -0.00106 -2.95345 D58 -0.00069 -0.00002 0.00000 0.00144 0.00144 0.00074 Item Value Threshold Converged? Maximum Force 0.001827 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.060957 0.001800 NO RMS Displacement 0.014149 0.001200 NO Predicted change in Energy=-5.138918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.212368 -0.010190 0.029362 2 8 0 -0.838029 0.393448 0.018350 3 8 0 -2.642626 -1.365388 0.161370 4 6 0 -3.459176 1.514430 1.172452 5 6 0 -4.656505 0.822794 0.631320 6 6 0 -4.622665 0.656207 -0.848057 7 6 0 -3.398339 1.214427 -1.475111 8 6 0 -2.857373 2.396693 -0.965527 9 6 0 -2.889363 2.555261 0.436456 10 1 0 -3.300249 1.449945 2.249654 11 1 0 -3.187525 0.908232 -2.500230 12 1 0 -2.279997 3.074250 -1.589280 13 1 0 -2.337711 3.358351 0.918209 14 6 0 -5.655221 0.409359 1.420617 15 1 0 -5.661048 0.538891 2.493025 16 1 0 -6.540021 -0.088597 1.049370 17 6 0 -5.585934 0.070417 -1.569461 18 1 0 -6.488787 -0.337503 -1.136983 19 1 0 -5.542265 -0.042814 -2.642847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432429 0.000000 3 O 1.427975 2.523991 0.000000 4 C 2.277202 3.075543 3.159493 0.000000 5 C 2.651420 3.891123 3.010765 1.484851 0.000000 6 C 2.650186 3.891424 3.004388 2.484494 1.489112 7 C 2.273687 3.075649 3.147160 2.665200 2.484635 8 C 2.683080 3.009777 3.933099 2.389876 2.874710 9 C 2.684322 3.009356 3.938025 1.396318 2.482379 10 H 2.871441 3.486751 3.566441 1.090770 2.202670 11 H 2.862388 3.482582 3.542651 3.732273 3.460030 12 H 3.484012 3.442448 4.786090 3.383882 3.955743 13 H 3.486090 3.442302 4.793693 2.173100 3.447921 14 C 3.736958 5.017166 3.716338 2.470907 1.338414 15 H 4.273701 5.422793 4.263069 2.746603 2.134397 16 H 4.446926 5.814473 4.196240 3.475119 2.133784 17 C 3.734124 5.016782 3.704102 3.758505 2.504665 18 H 4.444688 5.813790 4.187508 4.235763 2.798292 19 H 4.269658 5.422373 4.245084 4.617442 3.500574 6 7 8 9 10 6 C 0.000000 7 C 1.484514 0.000000 8 C 2.481803 1.396451 0.000000 9 C 2.874145 2.389766 1.411284 0.000000 10 H 3.460436 3.733492 3.380807 2.162923 0.000000 11 H 2.202911 1.090443 2.163292 3.380196 4.782003 12 H 3.447381 2.173169 1.086974 2.178137 4.291467 13 H 3.955034 3.383685 2.177911 1.086904 2.518181 14 C 2.504794 3.758577 4.179849 3.636404 2.704813 15 H 3.500690 4.617608 4.824272 3.997181 2.542168 16 H 2.798432 4.235687 4.878358 4.548951 3.782052 17 C 1.338455 2.470473 3.636117 4.179670 4.659731 18 H 2.133857 3.474721 4.548889 4.878487 4.983077 19 H 2.134377 2.746030 3.996654 4.823897 5.584937 11 12 13 14 15 11 H 0.000000 12 H 2.518942 0.000000 13 H 4.290803 2.524192 0.000000 14 C 4.659554 5.249120 4.467084 0.000000 15 H 5.584561 5.875777 4.634001 1.080217 0.000000 16 H 4.983228 5.925697 5.436733 1.081044 1.802907 17 C 2.705666 4.466836 5.248806 3.010025 4.090098 18 H 3.782674 5.436776 5.925755 2.791766 3.824941 19 H 2.543546 4.633409 5.875220 4.090106 5.170074 16 17 18 19 16 H 0.000000 17 C 2.791746 0.000000 18 H 2.201073 1.081008 0.000000 19 H 3.824929 1.080225 1.802878 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 16 0 -1.139911 -0.728577 -0.015826 2 8 0 -2.528897 -0.378489 -0.013444 3 8 0 -0.658141 -2.072731 -0.031979 4 6 0 0.025279 0.730500 -1.319313 5 6 0 1.258354 0.138083 -0.741948 6 6 0 1.256440 0.107671 0.746852 7 6 0 0.021653 0.674200 1.345290 8 6 0 -0.574751 1.782798 0.740819 9 6 0 -0.573045 1.812308 -0.670156 10 1 0 -0.149295 0.560773 -2.382561 11 1 0 -0.159235 0.456158 2.398288 12 1 0 -1.168025 2.492496 1.311668 13 1 0 -1.164494 2.545791 -1.211959 14 6 0 2.259188 -0.307996 -1.510515 15 1 0 2.241538 -0.277937 -2.590170 16 1 0 3.169389 -0.735343 -1.113570 17 6 0 2.254519 -0.371730 1.498832 18 1 0 3.165447 -0.783031 1.086982 19 1 0 2.233727 -0.386926 2.578749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558196 0.9999933 0.9242947 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0973290444 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\TSOPT_afterfreeze_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005290 -0.001759 0.000225 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.177656329009E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000165183 -0.000249699 -0.000029731 2 8 0.000040253 -0.000058011 0.000038829 3 8 0.000028840 -0.000003314 0.000140652 4 6 -0.000266086 0.000284150 -0.000201643 5 6 0.000217899 0.000255352 0.000025286 6 6 -0.000023856 -0.000226606 -0.000050462 7 6 0.000187872 0.000364762 0.000318130 8 6 -0.000006416 -0.000207879 0.000053591 9 6 -0.000165080 -0.000253637 -0.000070320 10 1 0.000097339 -0.000063731 -0.000100731 11 1 -0.000115565 0.000115823 -0.000163538 12 1 -0.000073572 0.000004212 0.000015607 13 1 -0.000039776 0.000003382 0.000017221 14 6 -0.000002975 -0.000039959 0.000020545 15 1 -0.000005512 0.000007372 -0.000006747 16 1 0.000010428 0.000002942 0.000001895 17 6 -0.000043974 0.000057026 -0.000013755 18 1 -0.000001685 0.000004281 0.000005410 19 1 -0.000003320 0.000003535 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364762 RMS 0.000131278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307818 RMS 0.000072490 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05252 0.00297 0.00961 0.01101 0.01156 Eigenvalues --- 0.01391 0.01660 0.01778 0.01954 0.01994 Eigenvalues --- 0.02052 0.02516 0.02800 0.03471 0.03747 Eigenvalues --- 0.03967 0.04190 0.04439 0.04473 0.06392 Eigenvalues --- 0.07221 0.08403 0.08471 0.08579 0.09692 Eigenvalues --- 0.09974 0.10209 0.10597 0.10667 0.11136 Eigenvalues --- 0.13866 0.14438 0.15380 0.25550 0.26335 Eigenvalues --- 0.26723 0.26856 0.26923 0.27319 0.27961 Eigenvalues --- 0.28068 0.31825 0.33166 0.35498 0.38363 Eigenvalues --- 0.42692 0.48682 0.51565 0.55204 0.76661 Eigenvalues --- 0.77309 Eigenvectors required to have negative eigenvalues: R3 R4 D51 D40 D27 1 0.54034 0.53127 -0.19328 0.19211 0.17853 D52 D28 D21 D43 R6 1 -0.17837 0.17195 -0.16918 0.14520 -0.13388 RFO step: Lambda0=1.217051339D-06 Lambda=-6.58032624D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00230305 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70690 0.00002 0.00000 0.00000 0.00000 2.70690 R2 2.69848 0.00001 0.00000 0.00003 0.00003 2.69851 R3 4.30329 0.00010 0.00000 -0.00465 -0.00465 4.29864 R4 4.29665 0.00025 0.00000 0.00162 0.00162 4.29827 R5 2.80596 -0.00026 0.00000 -0.00046 -0.00047 2.80550 R6 2.63866 -0.00031 0.00000 0.00000 0.00000 2.63866 R7 2.06126 -0.00008 0.00000 -0.00017 -0.00017 2.06108 R8 2.81401 -0.00006 0.00000 0.00009 0.00009 2.81411 R9 2.52924 0.00002 0.00000 0.00001 0.00001 2.52924 R10 2.80532 0.00001 0.00000 0.00013 0.00014 2.80546 R11 2.52931 0.00001 0.00000 -0.00004 -0.00004 2.52928 R12 2.63891 -0.00028 0.00000 -0.00041 -0.00041 2.63850 R13 2.06064 0.00010 0.00000 0.00046 0.00046 2.06110 R14 2.66694 -0.00019 0.00000 -0.00086 -0.00086 2.66608 R15 2.05408 -0.00005 0.00000 -0.00012 -0.00012 2.05396 R16 2.05395 -0.00001 0.00000 -0.00005 -0.00005 2.05390 R17 2.04131 -0.00001 0.00000 -0.00002 -0.00002 2.04129 R18 2.04288 -0.00001 0.00000 -0.00005 -0.00005 2.04283 R19 2.04281 0.00000 0.00000 0.00002 0.00002 2.04283 R20 2.04133 0.00000 0.00000 -0.00003 -0.00003 2.04130 A1 2.16183 -0.00008 0.00000 -0.00078 -0.00079 2.16105 A2 1.91826 0.00003 0.00000 0.00210 0.00210 1.92036 A3 1.92154 0.00004 0.00000 -0.00024 -0.00024 1.92130 A4 2.00867 0.00002 0.00000 -0.00326 -0.00326 2.00541 A5 1.99891 0.00013 0.00000 0.00281 0.00281 2.00172 A6 1.25135 -0.00016 0.00000 -0.00025 -0.00025 1.25109 A7 1.51748 0.00006 0.00000 0.00151 0.00151 1.51899 A8 1.58184 0.00005 0.00000 0.00192 0.00192 1.58376 A9 1.95667 -0.00012 0.00000 -0.00283 -0.00283 1.95384 A10 2.07622 0.00000 0.00000 -0.00066 -0.00066 2.07556 A11 2.03740 0.00000 0.00000 0.00045 0.00045 2.03785 A12 2.10035 0.00000 0.00000 -0.00006 -0.00006 2.10029 A13 1.97777 0.00003 0.00000 -0.00025 -0.00025 1.97752 A14 2.13019 -0.00002 0.00000 0.00021 0.00022 2.13040 A15 2.17520 -0.00002 0.00000 0.00004 0.00004 2.17524 A16 1.97829 -0.00010 0.00000 -0.00076 -0.00077 1.97753 A17 2.17495 0.00004 0.00000 0.00024 0.00024 2.17519 A18 2.12994 0.00007 0.00000 0.00052 0.00052 2.13046 A19 1.51893 0.00003 0.00000 -0.00070 -0.00070 1.51823 A20 1.58327 0.00004 0.00000 0.00037 0.00037 1.58363 A21 1.94977 0.00004 0.00000 0.00347 0.00347 1.95325 A22 2.07568 0.00001 0.00000 0.00055 0.00055 2.07623 A23 2.03862 -0.00004 0.00000 -0.00073 -0.00073 2.03790 A24 2.10121 -0.00001 0.00000 -0.00101 -0.00101 2.10020 A25 2.03628 0.00000 0.00000 -0.00005 -0.00005 2.03622 A26 2.12246 0.00000 0.00000 0.00002 0.00002 2.12248 A27 2.10838 0.00001 0.00000 0.00040 0.00040 2.10878 A28 2.03658 0.00005 0.00000 -0.00063 -0.00063 2.03595 A29 2.12264 -0.00005 0.00000 -0.00002 -0.00002 2.12262 A30 2.10811 0.00000 0.00000 0.00074 0.00074 2.10885 A31 2.15609 0.00000 0.00000 -0.00002 -0.00002 2.15607 A32 2.15376 0.00000 0.00000 -0.00003 -0.00003 2.15374 A33 1.97333 0.00000 0.00000 0.00004 0.00004 1.97338 A34 2.15388 -0.00001 0.00000 -0.00014 -0.00014 2.15374 A35 2.15598 0.00001 0.00000 0.00009 0.00009 2.15607 A36 1.97332 0.00000 0.00000 0.00005 0.00005 1.97338 D1 2.94199 0.00003 0.00000 -0.00108 -0.00108 2.94092 D2 0.86563 0.00003 0.00000 -0.00029 -0.00029 0.86534 D3 -1.28725 0.00004 0.00000 -0.00037 -0.00037 -1.28762 D4 -0.80207 -0.00004 0.00000 -0.00389 -0.00389 -0.80597 D5 -2.87844 -0.00004 0.00000 -0.00310 -0.00310 -2.88154 D6 1.25187 -0.00003 0.00000 -0.00319 -0.00319 1.24868 D7 1.10287 0.00004 0.00000 -0.00023 -0.00023 1.10264 D8 -0.97349 0.00004 0.00000 0.00056 0.00056 -0.97293 D9 -3.12637 0.00005 0.00000 0.00047 0.00047 -3.12589 D10 -2.93706 -0.00001 0.00000 -0.00324 -0.00324 -2.94030 D11 -0.86133 -0.00001 0.00000 -0.00270 -0.00270 -0.86403 D12 1.29128 0.00002 0.00000 -0.00268 -0.00268 1.28860 D13 0.81536 -0.00009 0.00000 -0.00522 -0.00522 0.81014 D14 2.89109 -0.00009 0.00000 -0.00468 -0.00468 2.88641 D15 -1.23949 -0.00006 0.00000 -0.00466 -0.00466 -1.24415 D16 -1.10232 -0.00003 0.00000 -0.00097 -0.00097 -1.10328 D17 0.97341 -0.00002 0.00000 -0.00042 -0.00042 0.97299 D18 3.12602 0.00000 0.00000 -0.00041 -0.00040 3.12561 D19 -0.90707 -0.00009 0.00000 0.00121 0.00121 -0.90586 D20 2.24149 -0.00008 0.00000 0.00101 0.00101 2.24250 D21 0.64683 0.00000 0.00000 0.00428 0.00428 0.65112 D22 -2.48779 0.00001 0.00000 0.00408 0.00408 -2.48371 D23 -2.88408 0.00001 0.00000 0.00354 0.00354 -2.88054 D24 0.26448 0.00002 0.00000 0.00334 0.00334 0.26782 D25 0.84759 0.00006 0.00000 -0.00021 -0.00021 0.84738 D26 -2.10493 0.00004 0.00000 -0.00083 -0.00083 -2.10577 D27 -0.66838 -0.00003 0.00000 -0.00301 -0.00300 -0.67139 D28 2.66228 -0.00005 0.00000 -0.00363 -0.00363 2.65865 D29 2.87687 -0.00004 0.00000 -0.00235 -0.00235 2.87453 D30 -0.07565 -0.00006 0.00000 -0.00297 -0.00297 -0.07862 D31 0.00130 0.00000 0.00000 -0.00331 -0.00331 -0.00201 D32 -3.13658 0.00006 0.00000 -0.00152 -0.00152 -3.13810 D33 3.13572 -0.00002 0.00000 -0.00311 -0.00311 3.13261 D34 -0.00217 0.00004 0.00000 -0.00132 -0.00132 -0.00348 D35 -0.00857 0.00000 0.00000 0.00039 0.00039 -0.00818 D36 3.13243 -0.00001 0.00000 0.00016 0.00016 3.13259 D37 3.14080 0.00002 0.00000 0.00017 0.00017 3.14097 D38 -0.00138 0.00001 0.00000 -0.00006 -0.00006 -0.00144 D39 0.90726 0.00006 0.00000 0.00136 0.00136 0.90862 D40 -0.64911 0.00000 0.00000 0.00136 0.00136 -0.64775 D41 2.87743 0.00011 0.00000 0.00480 0.00480 2.88223 D42 -2.23793 0.00000 0.00000 -0.00038 -0.00038 -2.23831 D43 2.48888 -0.00006 0.00000 -0.00038 -0.00038 2.48850 D44 -0.26776 0.00006 0.00000 0.00306 0.00306 -0.26470 D45 0.00317 -0.00003 0.00000 -0.00137 -0.00137 0.00180 D46 -3.13943 -0.00004 0.00000 -0.00112 -0.00112 -3.14055 D47 -3.13441 0.00004 0.00000 0.00058 0.00058 -3.13383 D48 0.00618 0.00003 0.00000 0.00082 0.00082 0.00700 D49 -0.84871 -0.00004 0.00000 0.00073 0.00073 -0.84798 D50 2.10261 0.00002 0.00000 0.00295 0.00295 2.10556 D51 0.66972 0.00001 0.00000 0.00013 0.00013 0.66985 D52 -2.66214 0.00007 0.00000 0.00234 0.00234 -2.65980 D53 -2.87093 -0.00011 0.00000 -0.00336 -0.00336 -2.87429 D54 0.08039 -0.00006 0.00000 -0.00115 -0.00115 0.07924 D55 -0.00050 0.00001 0.00000 0.00089 0.00089 0.00039 D56 2.95370 0.00003 0.00000 0.00142 0.00142 2.95512 D57 -2.95345 -0.00005 0.00000 -0.00126 -0.00127 -2.95472 D58 0.00074 -0.00003 0.00000 -0.00073 -0.00073 0.00001 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.012387 0.001800 NO RMS Displacement 0.002303 0.001200 NO Predicted change in Energy=-2.681605D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.212009 -0.010659 0.029720 2 8 0 -0.837110 0.391007 0.016590 3 8 0 -2.643059 -1.365003 0.167925 4 6 0 -3.457659 1.512202 1.171514 5 6 0 -4.656017 0.822524 0.630834 6 6 0 -4.622042 0.655079 -0.848492 7 6 0 -3.398159 1.215085 -1.474989 8 6 0 -2.857937 2.397238 -0.964947 9 6 0 -2.889620 2.554828 0.436692 10 1 0 -3.296678 1.445530 2.248184 11 1 0 -3.189336 0.912077 -2.501721 12 1 0 -2.282976 3.076540 -1.588918 13 1 0 -2.339723 3.358514 0.919401 14 6 0 -5.655586 0.411132 1.420126 15 1 0 -5.661509 0.541414 2.492431 16 1 0 -6.541088 -0.085548 1.048923 17 6 0 -5.585211 0.069223 -1.569938 18 1 0 -6.487721 -0.339308 -1.137292 19 1 0 -5.541759 -0.043663 -2.643355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432429 0.000000 3 O 1.427988 2.523474 0.000000 4 C 2.274740 3.075419 3.154214 0.000000 5 C 2.651172 3.891986 3.008581 1.484605 0.000000 6 C 2.650043 3.891505 3.005031 2.484123 1.489160 7 C 2.274544 3.076180 3.150586 2.663793 2.484110 8 C 2.684130 3.011996 3.934974 2.389021 2.873906 9 C 2.684495 3.011877 3.936763 1.396317 2.481678 10 H 2.866806 3.484466 3.557216 1.090678 2.202671 11 H 2.866148 3.485164 3.551129 3.731594 3.460069 12 H 3.486521 3.446778 4.789933 3.383344 3.954645 13 H 3.487001 3.446595 4.792530 2.173065 3.446698 14 C 3.737561 5.018767 3.714563 2.470838 1.338418 15 H 4.274200 5.424687 4.260140 2.746672 2.134380 16 H 4.448069 5.816200 4.196164 3.474963 2.133750 17 C 3.734138 5.016481 3.705864 3.758221 2.504849 18 H 4.444283 5.813279 4.187728 4.235558 2.798440 19 H 4.270089 5.421989 4.248729 4.617078 3.500734 6 7 8 9 10 6 C 0.000000 7 C 1.484585 0.000000 8 C 2.482085 1.396234 0.000000 9 C 2.874375 2.389153 1.410827 0.000000 10 H 3.459885 3.731678 3.379712 2.162809 0.000000 11 H 2.202694 1.090688 2.162684 3.379753 4.780971 12 H 3.447163 2.172931 1.086909 2.177911 4.290820 13 H 3.955121 3.383442 2.177927 1.086878 2.518121 14 C 2.504865 3.758192 4.178520 3.634989 2.705569 15 H 3.500739 4.617034 4.822610 3.995406 2.543523 16 H 2.798473 4.235538 4.877039 4.547487 3.782674 17 C 1.338435 2.470873 3.636440 4.179834 4.659363 18 H 2.133769 3.474992 4.549035 4.878503 4.982956 19 H 2.134398 2.746734 3.997243 4.824178 5.584375 11 12 13 14 15 11 H 0.000000 12 H 2.517856 0.000000 13 H 4.290800 2.524756 0.000000 14 C 4.659852 5.247213 4.464608 0.000000 15 H 5.584853 5.873565 4.630846 1.080206 0.000000 16 H 4.983630 5.923557 5.434134 1.081017 1.802902 17 C 2.705336 4.466439 5.248756 3.010372 4.090431 18 H 3.782457 5.436163 5.925349 2.792131 3.825334 19 H 2.543108 4.633269 5.875464 4.090437 5.170392 16 17 18 19 16 H 0.000000 17 C 2.792148 0.000000 18 H 2.201540 1.081021 0.000000 19 H 3.825354 1.080211 1.802908 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.140664 -0.727798 -0.009879 2 8 0 -2.529793 -0.378276 -0.007288 3 8 0 -0.659404 -2.072188 -0.022319 4 6 0 0.024194 0.718712 -1.323332 5 6 0 1.257932 0.131559 -0.742651 6 6 0 1.256482 0.111548 0.746374 7 6 0 0.022783 0.685386 1.340252 8 6 0 -0.572172 1.789762 0.727185 9 6 0 -0.571263 1.807649 -0.683528 10 1 0 -0.152906 0.538900 -2.384408 11 1 0 -0.155983 0.478875 2.396185 12 1 0 -1.162261 2.506116 1.292873 13 1 0 -1.160585 2.538083 -1.231680 14 6 0 2.258850 -0.319119 -1.508428 15 1 0 2.240866 -0.296453 -2.588247 16 1 0 3.169493 -0.742944 -1.108803 17 6 0 2.254352 -0.363075 1.501620 18 1 0 3.164442 -0.778901 1.092437 19 1 0 2.234180 -0.369731 2.581621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558845 1.0000213 0.9242152 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1023433694 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\TSOPT_afterfreeze_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003548 -0.000165 0.000352 Ang= 0.41 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) = 0.177625829302E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000027530 -0.000013152 -0.000057464 2 8 0.000004588 -0.000004819 0.000018461 3 8 0.000001776 -0.000022385 0.000063195 4 6 -0.000071126 -0.000016083 0.000054195 5 6 -0.000010028 0.000007660 -0.000015299 6 6 0.000000835 -0.000002843 -0.000013834 7 6 -0.000005274 -0.000110557 -0.000038202 8 6 0.000007698 0.000133147 0.000043935 9 6 0.000051045 0.000010149 -0.000049033 10 1 0.000012260 -0.000006193 0.000001991 11 1 -0.000022664 0.000009014 -0.000017350 12 1 -0.000004689 0.000005893 -0.000000535 13 1 0.000000288 0.000000236 0.000004865 14 6 0.000013610 -0.000015365 0.000001310 15 1 -0.000000884 0.000001563 0.000000582 16 1 0.000000191 -0.000001564 -0.000000942 17 6 -0.000006789 0.000023130 0.000004027 18 1 0.000000358 0.000001735 -0.000000288 19 1 0.000001274 0.000000435 0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133147 RMS 0.000032093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112206 RMS 0.000016571 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05137 0.00412 0.00829 0.01100 0.01156 Eigenvalues --- 0.01376 0.01662 0.01778 0.01948 0.01982 Eigenvalues --- 0.02061 0.02509 0.02791 0.03372 0.03676 Eigenvalues --- 0.03967 0.04192 0.04437 0.04472 0.06380 Eigenvalues --- 0.07215 0.08404 0.08471 0.08579 0.09701 Eigenvalues --- 0.09976 0.10160 0.10597 0.10666 0.11132 Eigenvalues --- 0.13867 0.14438 0.15380 0.25550 0.26337 Eigenvalues --- 0.26723 0.26856 0.26923 0.27318 0.27961 Eigenvalues --- 0.28068 0.31832 0.33162 0.35496 0.38354 Eigenvalues --- 0.42699 0.48682 0.51563 0.55224 0.76661 Eigenvalues --- 0.77308 Eigenvectors required to have negative eigenvalues: R3 R4 D51 D40 D52 1 0.54269 0.52587 -0.19522 0.19485 -0.17910 D27 D28 D21 D43 R12 1 0.17775 0.17088 -0.16755 0.14878 -0.13480 RFO step: Lambda0=5.076824378D-11 Lambda=-5.68916193D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086284 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70690 0.00000 0.00000 0.00000 0.00000 2.70690 R2 2.69851 0.00003 0.00000 0.00004 0.00004 2.69855 R3 4.29864 0.00002 0.00000 -0.00049 -0.00049 4.29815 R4 4.29827 0.00005 0.00000 0.00111 0.00111 4.29938 R5 2.80550 0.00000 0.00000 -0.00001 -0.00001 2.80549 R6 2.63866 0.00006 0.00000 0.00013 0.00013 2.63879 R7 2.06108 0.00000 0.00000 0.00001 0.00001 2.06109 R8 2.81411 0.00000 0.00000 -0.00001 -0.00001 2.81410 R9 2.52924 0.00000 0.00000 0.00000 0.00000 2.52924 R10 2.80546 0.00000 0.00000 -0.00010 -0.00010 2.80536 R11 2.52928 -0.00001 0.00000 0.00000 0.00000 2.52927 R12 2.63850 0.00011 0.00000 0.00033 0.00033 2.63883 R13 2.06110 0.00001 0.00000 -0.00002 -0.00002 2.06108 R14 2.66608 -0.00002 0.00000 -0.00006 -0.00006 2.66601 R15 2.05396 0.00000 0.00000 -0.00002 -0.00002 2.05394 R16 2.05390 0.00000 0.00000 0.00001 0.00001 2.05391 R17 2.04129 0.00000 0.00000 0.00001 0.00001 2.04130 R18 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R19 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R20 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A1 2.16105 -0.00001 0.00000 -0.00007 -0.00007 2.16098 A2 1.92036 0.00000 0.00000 0.00065 0.00065 1.92100 A3 1.92130 0.00001 0.00000 -0.00048 -0.00048 1.92082 A4 2.00541 -0.00002 0.00000 -0.00148 -0.00148 2.00393 A5 2.00172 0.00002 0.00000 0.00145 0.00145 2.00318 A6 1.25109 0.00000 0.00000 -0.00003 -0.00003 1.25107 A7 1.51899 0.00000 0.00000 0.00009 0.00009 1.51908 A8 1.58376 0.00001 0.00000 0.00005 0.00005 1.58382 A9 1.95384 -0.00001 0.00000 -0.00044 -0.00044 1.95341 A10 2.07556 0.00000 0.00000 0.00002 0.00002 2.07557 A11 2.03785 0.00001 0.00000 0.00005 0.00005 2.03789 A12 2.10029 -0.00001 0.00000 0.00005 0.00005 2.10035 A13 1.97752 0.00000 0.00000 0.00005 0.00005 1.97758 A14 2.13040 0.00000 0.00000 -0.00004 -0.00004 2.13037 A15 2.17524 0.00000 0.00000 -0.00002 -0.00002 2.17522 A16 1.97753 0.00001 0.00000 0.00007 0.00007 1.97759 A17 2.17519 -0.00001 0.00000 -0.00006 -0.00006 2.17513 A18 2.13046 0.00000 0.00000 -0.00001 -0.00001 2.13044 A19 1.51823 0.00000 0.00000 -0.00003 -0.00003 1.51820 A20 1.58363 0.00000 0.00000 -0.00015 -0.00015 1.58349 A21 1.95325 0.00002 0.00000 0.00063 0.00063 1.95387 A22 2.07623 -0.00001 0.00000 -0.00019 -0.00019 2.07604 A23 2.03790 0.00000 0.00000 0.00006 0.00006 2.03795 A24 2.10020 0.00000 0.00000 -0.00006 -0.00006 2.10014 A25 2.03622 -0.00002 0.00000 0.00002 0.00002 2.03624 A26 2.12248 0.00001 0.00000 -0.00007 -0.00007 2.12241 A27 2.10878 0.00001 0.00000 0.00005 0.00005 2.10884 A28 2.03595 0.00001 0.00000 0.00004 0.00004 2.03598 A29 2.12262 -0.00001 0.00000 -0.00007 -0.00007 2.12255 A30 2.10885 0.00000 0.00000 0.00008 0.00008 2.10893 A31 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A32 2.15374 0.00000 0.00000 0.00000 0.00000 2.15373 A33 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A34 2.15374 0.00000 0.00000 0.00000 0.00000 2.15374 A35 2.15607 0.00000 0.00000 -0.00001 -0.00001 2.15607 A36 1.97338 0.00000 0.00000 0.00001 0.00001 1.97338 D1 2.94092 0.00001 0.00000 -0.00077 -0.00077 2.94014 D2 0.86534 0.00001 0.00000 -0.00079 -0.00079 0.86455 D3 -1.28762 0.00001 0.00000 -0.00075 -0.00075 -1.28837 D4 -0.80597 -0.00003 0.00000 -0.00197 -0.00197 -0.80794 D5 -2.88154 -0.00003 0.00000 -0.00199 -0.00199 -2.88353 D6 1.24868 -0.00003 0.00000 -0.00195 -0.00195 1.24673 D7 1.10264 0.00000 0.00000 -0.00008 -0.00008 1.10256 D8 -0.97293 0.00000 0.00000 -0.00010 -0.00010 -0.97303 D9 -3.12589 0.00000 0.00000 -0.00006 -0.00006 -3.12595 D10 -2.94030 0.00001 0.00000 -0.00070 -0.00070 -2.94100 D11 -0.86403 0.00000 0.00000 -0.00088 -0.00088 -0.86491 D12 1.28860 0.00001 0.00000 -0.00085 -0.00085 1.28775 D13 0.81014 -0.00002 0.00000 -0.00183 -0.00183 0.80831 D14 2.88641 -0.00003 0.00000 -0.00201 -0.00201 2.88440 D15 -1.24415 -0.00002 0.00000 -0.00197 -0.00197 -1.24612 D16 -1.10328 0.00001 0.00000 0.00011 0.00011 -1.10317 D17 0.97299 0.00000 0.00000 -0.00007 -0.00007 0.97292 D18 3.12561 0.00001 0.00000 -0.00003 -0.00003 3.12558 D19 -0.90586 -0.00001 0.00000 -0.00037 -0.00037 -0.90623 D20 2.24250 -0.00001 0.00000 -0.00066 -0.00066 2.24184 D21 0.65112 0.00000 0.00000 -0.00026 -0.00026 0.65086 D22 -2.48371 0.00000 0.00000 -0.00055 -0.00055 -2.48426 D23 -2.88054 0.00000 0.00000 0.00007 0.00007 -2.88047 D24 0.26782 0.00000 0.00000 -0.00022 -0.00022 0.26760 D25 0.84738 0.00001 0.00000 0.00048 0.00048 0.84786 D26 -2.10577 0.00000 0.00000 0.00022 0.00022 -2.10555 D27 -0.67139 0.00001 0.00000 0.00035 0.00035 -0.67103 D28 2.65865 0.00000 0.00000 0.00009 0.00009 2.65874 D29 2.87453 0.00000 0.00000 0.00001 0.00001 2.87454 D30 -0.07862 -0.00001 0.00000 -0.00026 -0.00026 -0.07887 D31 -0.00201 0.00001 0.00000 0.00023 0.00023 -0.00177 D32 -3.13810 0.00001 0.00000 0.00080 0.00080 -3.13731 D33 3.13261 0.00001 0.00000 0.00054 0.00054 3.13315 D34 -0.00348 0.00001 0.00000 0.00110 0.00110 -0.00238 D35 -0.00818 0.00000 0.00000 0.00026 0.00026 -0.00792 D36 3.13259 0.00000 0.00000 0.00025 0.00025 3.13285 D37 3.14097 0.00000 0.00000 -0.00007 -0.00007 3.14090 D38 -0.00144 0.00000 0.00000 -0.00008 -0.00008 -0.00152 D39 0.90862 -0.00001 0.00000 -0.00040 -0.00040 0.90822 D40 -0.64775 -0.00001 0.00000 -0.00023 -0.00023 -0.64798 D41 2.88223 0.00001 0.00000 0.00030 0.00030 2.88253 D42 -2.23831 -0.00001 0.00000 -0.00095 -0.00095 -2.23926 D43 2.48850 -0.00002 0.00000 -0.00077 -0.00077 2.48773 D44 -0.26470 0.00000 0.00000 -0.00024 -0.00024 -0.26494 D45 0.00180 0.00000 0.00000 -0.00024 -0.00024 0.00156 D46 -3.14055 0.00000 0.00000 -0.00022 -0.00022 -3.14077 D47 -3.13383 0.00000 0.00000 0.00037 0.00037 -3.13346 D48 0.00700 0.00000 0.00000 0.00039 0.00039 0.00739 D49 -0.84798 0.00001 0.00000 0.00041 0.00041 -0.84756 D50 2.10556 0.00001 0.00000 0.00040 0.00040 2.10596 D51 0.66985 0.00001 0.00000 0.00030 0.00030 0.67015 D52 -2.65980 0.00001 0.00000 0.00029 0.00029 -2.65952 D53 -2.87429 -0.00001 0.00000 -0.00022 -0.00022 -2.87452 D54 0.07924 -0.00001 0.00000 -0.00023 -0.00023 0.07900 D55 0.00039 -0.00001 0.00000 -0.00037 -0.00037 0.00002 D56 2.95512 0.00000 0.00000 -0.00012 -0.00012 2.95500 D57 -2.95472 -0.00001 0.00000 -0.00034 -0.00034 -2.95506 D58 0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00008 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007548 0.001800 NO RMS Displacement 0.000863 0.001200 YES Predicted change in Energy=-2.844315D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.211805 -0.010693 0.030256 2 8 0 -0.836877 0.390831 0.015995 3 8 0 -2.642859 -1.364701 0.171919 4 6 0 -3.457671 1.512132 1.171349 5 6 0 -4.655937 0.822366 0.630591 6 6 0 -4.622009 0.655054 -0.848749 7 6 0 -3.398151 1.214930 -1.475286 8 6 0 -2.858028 2.397291 -0.965145 9 6 0 -2.889528 2.554759 0.436478 10 1 0 -3.296605 1.445329 2.248003 11 1 0 -3.189550 0.912225 -2.502140 12 1 0 -2.283303 3.076711 -1.589188 13 1 0 -2.339659 3.358429 0.919253 14 6 0 -5.655281 0.410483 1.419909 15 1 0 -5.661164 0.540617 2.492235 16 1 0 -6.540630 -0.086477 1.048709 17 6 0 -5.585580 0.069907 -1.570234 18 1 0 -6.488264 -0.338234 -1.137587 19 1 0 -5.542298 -0.042746 -2.643680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432428 0.000000 3 O 1.428011 2.523446 0.000000 4 C 2.274483 3.075829 3.152609 0.000000 5 C 2.651070 3.892194 3.007678 1.484600 0.000000 6 C 2.650463 3.891635 3.006362 2.484162 1.489158 7 C 2.275132 3.076229 3.152499 2.663935 2.484119 8 C 2.684551 3.012236 3.935962 2.389076 2.873889 9 C 2.684374 3.012103 3.936115 1.396386 2.481746 10 H 2.866216 3.484838 3.554403 1.090683 2.202701 11 H 2.867193 3.485388 3.554414 3.731796 3.460111 12 H 3.487087 3.447131 4.791338 3.383433 3.954603 13 H 3.486781 3.446863 4.791492 2.173089 3.446750 14 C 3.737119 5.018803 3.712606 2.470810 1.338417 15 H 4.273565 5.424753 4.257260 2.746627 2.134381 16 H 4.447664 5.816109 4.194667 3.474943 2.133749 17 C 3.735027 5.016901 3.708477 3.758229 2.504808 18 H 4.445137 5.813817 4.189938 4.235509 2.798369 19 H 4.271200 5.422439 4.252283 4.617116 3.500701 6 7 8 9 10 6 C 0.000000 7 C 1.484533 0.000000 8 C 2.482049 1.396408 0.000000 9 C 2.874400 2.389285 1.410792 0.000000 10 H 3.459929 3.731793 3.379778 2.162907 0.000000 11 H 2.202675 1.090676 2.162795 3.379853 4.781164 12 H 3.447060 2.173037 1.086900 2.177904 4.290947 13 H 3.955147 3.383609 2.177946 1.086882 2.518189 14 C 2.504851 3.758182 4.178578 3.635168 2.705550 15 H 3.500730 4.617050 4.822684 3.995606 2.543480 16 H 2.798450 4.235491 4.877117 4.547692 3.782649 17 C 1.338435 2.470817 3.636261 4.179723 4.659413 18 H 2.133766 3.474933 4.548786 4.878319 4.982972 19 H 2.134393 2.746681 3.997070 4.824064 5.584449 11 12 13 14 15 11 H 0.000000 12 H 2.517890 0.000000 13 H 4.290939 2.524840 0.000000 14 C 4.659834 5.247255 4.464795 0.000000 15 H 5.584868 5.873647 4.631062 1.080209 0.000000 16 H 4.983540 5.923605 5.434363 1.081019 1.802908 17 C 2.705348 4.466125 5.248612 3.010284 4.090347 18 H 3.782482 5.435761 5.925102 2.791993 3.825190 19 H 2.543113 4.632928 5.875320 4.090347 5.170306 16 17 18 19 16 H 0.000000 17 C 2.792031 0.000000 18 H 2.201366 1.081019 0.000000 19 H 3.825221 1.080209 1.802909 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 16 0 -1.140920 -0.727716 -0.004380 2 8 0 -2.529996 -0.377980 -0.002644 3 8 0 -0.659950 -2.072277 -0.010665 4 6 0 0.023869 0.709019 -1.328137 5 6 0 1.257660 0.125841 -0.743587 6 6 0 1.256848 0.116842 0.745543 7 6 0 0.023511 0.695079 1.335762 8 6 0 -0.571426 1.795244 0.714760 9 6 0 -0.571260 1.802698 -0.696013 10 1 0 -0.153766 0.521358 -2.387768 11 1 0 -0.154649 0.496638 2.393332 12 1 0 -1.160941 2.515940 1.275491 13 1 0 -1.160660 2.529183 -1.249313 14 6 0 2.257992 -0.331081 -1.506423 15 1 0 2.239542 -0.316450 -2.586375 16 1 0 3.168586 -0.752406 -1.104048 17 6 0 2.255322 -0.351690 1.503789 18 1 0 3.165339 -0.770248 1.097244 19 1 0 2.235745 -0.350212 2.583819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558403 0.9999306 0.9241292 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0957331210 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\TSOPT_afterfreeze_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003509 -0.000168 0.000084 Ang= 0.40 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) = 0.177622484654E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003228 -0.000015892 -0.000037488 2 8 -0.000000306 0.000003127 0.000011039 3 8 0.000002357 -0.000005118 0.000019727 4 6 -0.000009467 0.000013728 0.000006871 5 6 0.000002154 -0.000007434 -0.000002816 6 6 -0.000005910 0.000014171 -0.000002907 7 6 0.000037699 0.000051356 0.000037237 8 6 -0.000028201 -0.000033465 -0.000022680 9 6 0.000000984 -0.000017431 -0.000009961 10 1 0.000001218 0.000006727 0.000000173 11 1 -0.000001548 -0.000004210 0.000000900 12 1 -0.000001965 -0.000000049 0.000000053 13 1 0.000000738 -0.000001169 -0.000000396 14 6 0.000002982 -0.000008940 0.000002333 15 1 -0.000000180 0.000000116 0.000000058 16 1 -0.000000125 -0.000000732 0.000000138 17 6 -0.000003360 0.000005021 -0.000001683 18 1 -0.000000336 0.000000160 -0.000000412 19 1 0.000000037 0.000000034 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051356 RMS 0.000014108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051678 RMS 0.000006594 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05049 0.00360 0.00698 0.01101 0.01161 Eigenvalues --- 0.01373 0.01666 0.01779 0.01951 0.01988 Eigenvalues --- 0.02090 0.02496 0.02774 0.03278 0.03590 Eigenvalues --- 0.03969 0.04191 0.04436 0.04470 0.06371 Eigenvalues --- 0.07207 0.08410 0.08471 0.08579 0.09706 Eigenvalues --- 0.09976 0.10129 0.10597 0.10666 0.11128 Eigenvalues --- 0.13866 0.14433 0.15381 0.25551 0.26340 Eigenvalues --- 0.26724 0.26856 0.26923 0.27320 0.27961 Eigenvalues --- 0.28068 0.31831 0.33170 0.35505 0.38378 Eigenvalues --- 0.42702 0.48681 0.51560 0.55244 0.76661 Eigenvalues --- 0.77308 Eigenvectors required to have negative eigenvalues: R3 R4 D40 D51 D27 1 0.54074 0.52754 0.19631 -0.19511 0.17821 D52 D28 D21 D43 R12 1 -0.17698 0.16943 -0.16653 0.14610 -0.13571 RFO step: Lambda0=3.862827714D-09 Lambda=-1.38757959D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090684 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70690 0.00000 0.00000 0.00000 0.00000 2.70690 R2 2.69855 0.00001 0.00000 0.00001 0.00001 2.69856 R3 4.29815 0.00001 0.00000 0.00035 0.00035 4.29850 R4 4.29938 0.00000 0.00000 -0.00046 -0.00046 4.29892 R5 2.80549 0.00000 0.00000 -0.00003 -0.00003 2.80546 R6 2.63879 -0.00001 0.00000 -0.00003 -0.00003 2.63876 R7 2.06109 0.00000 0.00000 0.00001 0.00001 2.06110 R8 2.81410 0.00000 0.00000 0.00000 0.00000 2.81410 R9 2.52924 0.00000 0.00000 0.00001 0.00001 2.52925 R10 2.80536 0.00000 0.00000 0.00007 0.00007 2.80543 R11 2.52927 0.00000 0.00000 -0.00001 -0.00001 2.52926 R12 2.63883 -0.00005 0.00000 -0.00013 -0.00013 2.63870 R13 2.06108 0.00000 0.00000 0.00001 0.00001 2.06109 R14 2.66601 -0.00001 0.00000 -0.00003 -0.00003 2.66598 R15 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R16 2.05391 0.00000 0.00000 0.00001 0.00001 2.05392 R17 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R18 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R19 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R20 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A1 2.16098 0.00000 0.00000 -0.00003 -0.00003 2.16094 A2 1.92100 0.00000 0.00000 0.00011 0.00011 1.92111 A3 1.92082 0.00000 0.00000 -0.00017 -0.00017 1.92065 A4 2.00393 0.00000 0.00000 -0.00046 -0.00046 2.00347 A5 2.00318 0.00002 0.00000 0.00057 0.00057 2.00375 A6 1.25107 -0.00001 0.00000 -0.00001 -0.00001 1.25106 A7 1.51908 0.00000 0.00000 -0.00032 -0.00032 1.51876 A8 1.58382 0.00000 0.00000 -0.00008 -0.00008 1.58374 A9 1.95341 0.00000 0.00000 0.00016 0.00016 1.95357 A10 2.07557 0.00000 0.00000 0.00017 0.00017 2.07575 A11 2.03789 0.00000 0.00000 0.00000 0.00000 2.03789 A12 2.10035 0.00000 0.00000 -0.00007 -0.00007 2.10028 A13 1.97758 -0.00001 0.00000 -0.00001 -0.00002 1.97756 A14 2.13037 0.00000 0.00000 0.00004 0.00004 2.13041 A15 2.17522 0.00000 0.00000 -0.00002 -0.00002 2.17520 A16 1.97759 0.00000 0.00000 -0.00003 -0.00003 1.97756 A17 2.17513 0.00000 0.00000 0.00004 0.00004 2.17518 A18 2.13044 0.00000 0.00000 -0.00002 -0.00002 2.13043 A19 1.51820 0.00000 0.00000 0.00029 0.00029 1.51850 A20 1.58349 0.00001 0.00000 0.00018 0.00018 1.58367 A21 1.95387 0.00000 0.00000 -0.00016 -0.00016 1.95371 A22 2.07604 0.00000 0.00000 -0.00017 -0.00017 2.07587 A23 2.03795 0.00000 0.00000 -0.00003 -0.00003 2.03793 A24 2.10014 0.00000 0.00000 0.00006 0.00006 2.10020 A25 2.03624 0.00000 0.00000 -0.00008 -0.00008 2.03616 A26 2.12241 0.00000 0.00000 0.00006 0.00006 2.12247 A27 2.10884 0.00000 0.00000 0.00001 0.00001 2.10885 A28 2.03598 0.00000 0.00000 0.00008 0.00008 2.03607 A29 2.12255 0.00000 0.00000 -0.00004 -0.00004 2.12251 A30 2.10893 0.00000 0.00000 -0.00003 -0.00003 2.10890 A31 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A32 2.15373 0.00000 0.00000 0.00000 0.00000 2.15373 A33 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A34 2.15374 0.00000 0.00000 0.00000 0.00000 2.15374 A35 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A36 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 D1 2.94014 0.00000 0.00000 0.00004 0.00004 2.94019 D2 0.86455 0.00001 0.00000 -0.00014 -0.00014 0.86442 D3 -1.28837 0.00001 0.00000 -0.00007 -0.00007 -1.28845 D4 -0.80794 -0.00001 0.00000 -0.00046 -0.00046 -0.80840 D5 -2.88353 -0.00001 0.00000 -0.00064 -0.00064 -2.88418 D6 1.24673 -0.00001 0.00000 -0.00058 -0.00058 1.24615 D7 1.10256 0.00001 0.00000 0.00026 0.00026 1.10282 D8 -0.97303 0.00001 0.00000 0.00008 0.00008 -0.97295 D9 -3.12595 0.00001 0.00000 0.00014 0.00014 -3.12581 D10 -2.94100 0.00001 0.00000 0.00002 0.00002 -2.94098 D11 -0.86491 0.00001 0.00000 -0.00017 -0.00017 -0.86508 D12 1.28775 0.00001 0.00000 -0.00005 -0.00005 1.28770 D13 0.80831 -0.00001 0.00000 -0.00045 -0.00045 0.80786 D14 2.88440 -0.00001 0.00000 -0.00063 -0.00063 2.88377 D15 -1.24612 -0.00001 0.00000 -0.00052 -0.00052 -1.24664 D16 -1.10317 0.00000 0.00000 0.00018 0.00018 -1.10300 D17 0.97292 0.00000 0.00000 -0.00001 -0.00001 0.97291 D18 3.12558 0.00000 0.00000 0.00010 0.00010 3.12568 D19 -0.90623 -0.00001 0.00000 -0.00074 -0.00074 -0.90697 D20 2.24184 0.00000 0.00000 -0.00106 -0.00106 2.24078 D21 0.65086 -0.00001 0.00000 -0.00101 -0.00101 0.64985 D22 -2.48426 -0.00001 0.00000 -0.00133 -0.00133 -2.48559 D23 -2.88047 -0.00001 0.00000 -0.00075 -0.00075 -2.88122 D24 0.26760 -0.00001 0.00000 -0.00107 -0.00107 0.26653 D25 0.84786 0.00000 0.00000 -0.00008 -0.00008 0.84778 D26 -2.10555 0.00000 0.00000 -0.00012 -0.00012 -2.10567 D27 -0.67103 0.00000 0.00000 0.00033 0.00033 -0.67071 D28 2.65874 0.00000 0.00000 0.00029 0.00029 2.65902 D29 2.87454 0.00000 0.00000 0.00004 0.00004 2.87458 D30 -0.07887 0.00000 0.00000 0.00000 0.00000 -0.07887 D31 -0.00177 0.00001 0.00000 0.00127 0.00126 -0.00051 D32 -3.13731 0.00000 0.00000 0.00151 0.00151 -3.13580 D33 3.13315 0.00000 0.00000 0.00159 0.00159 3.13474 D34 -0.00238 0.00000 0.00000 0.00184 0.00184 -0.00055 D35 -0.00792 0.00000 0.00000 0.00027 0.00027 -0.00765 D36 3.13285 0.00000 0.00000 0.00029 0.00029 3.13313 D37 3.14090 0.00000 0.00000 -0.00009 -0.00009 3.14082 D38 -0.00152 0.00000 0.00000 -0.00007 -0.00007 -0.00159 D39 0.90822 0.00000 0.00000 -0.00070 -0.00070 0.90752 D40 -0.64798 -0.00001 0.00000 -0.00108 -0.00108 -0.64906 D41 2.88253 0.00000 0.00000 -0.00073 -0.00073 2.88180 D42 -2.23926 0.00000 0.00000 -0.00094 -0.00094 -2.24020 D43 2.48773 -0.00001 0.00000 -0.00132 -0.00132 2.48641 D44 -0.26494 0.00000 0.00000 -0.00097 -0.00097 -0.26591 D45 0.00156 0.00000 0.00000 -0.00004 -0.00004 0.00153 D46 -3.14077 0.00000 0.00000 -0.00006 -0.00006 -3.14084 D47 -3.13346 0.00000 0.00000 0.00023 0.00023 -3.13323 D48 0.00739 0.00000 0.00000 0.00020 0.00020 0.00759 D49 -0.84756 0.00000 0.00000 -0.00003 -0.00003 -0.84759 D50 2.10596 0.00000 0.00000 -0.00006 -0.00006 2.10590 D51 0.67015 0.00001 0.00000 0.00041 0.00041 0.67056 D52 -2.65952 0.00001 0.00000 0.00038 0.00038 -2.65914 D53 -2.87452 0.00000 0.00000 0.00003 0.00003 -2.87449 D54 0.07900 0.00000 0.00000 -0.00001 -0.00001 0.07900 D55 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D56 2.95500 0.00000 0.00000 -0.00005 -0.00005 2.95496 D57 -2.95506 0.00000 0.00000 -0.00005 -0.00005 -2.95511 D58 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00009 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003620 0.001800 NO RMS Displacement 0.000907 0.001200 YES Predicted change in Energy=-6.744759D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.211873 -0.010677 0.030686 2 8 0 -0.836934 0.390806 0.016210 3 8 0 -2.642934 -1.364536 0.173795 4 6 0 -3.457965 1.512643 1.171238 5 6 0 -4.655885 0.822244 0.630558 6 6 0 -4.622070 0.655212 -0.848816 7 6 0 -3.397807 1.214452 -1.475218 8 6 0 -2.857882 2.397006 -0.965499 9 6 0 -2.889683 2.554950 0.436046 10 1 0 -3.297087 1.446365 2.247955 11 1 0 -3.189023 0.911267 -2.501897 12 1 0 -2.283064 3.076233 -1.589666 13 1 0 -2.339928 3.358818 0.918634 14 6 0 -5.654716 0.409280 1.419970 15 1 0 -5.660509 0.539152 2.492329 16 1 0 -6.539686 -0.088393 1.048821 17 6 0 -5.586106 0.071084 -1.570493 18 1 0 -6.489164 -0.336387 -1.137994 19 1 0 -5.542882 -0.041309 -2.643969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432430 0.000000 3 O 1.428015 2.523430 0.000000 4 C 2.274667 3.076103 3.152353 0.000000 5 C 2.650811 3.892036 3.007094 1.484586 0.000000 6 C 2.650656 3.891713 3.007007 2.484139 1.489158 7 C 2.274891 3.075845 3.152818 2.663882 2.484126 8 C 2.684521 3.012113 3.936165 2.389109 2.874037 9 C 2.684434 3.012235 3.935992 1.396372 2.481848 10 H 2.866521 3.485289 3.554043 1.090686 2.202688 11 H 2.866842 3.484834 3.554831 3.731742 3.460041 12 H 3.487066 3.446977 4.791632 3.383459 3.954762 13 H 3.486883 3.447094 4.791313 2.173057 3.446861 14 C 3.736261 5.018158 3.710823 2.470828 1.338422 15 H 4.272597 5.424025 4.255042 2.746665 2.134385 16 H 4.446639 5.815264 4.192718 3.474954 2.133755 17 C 3.735761 5.017418 3.710230 3.758213 2.504831 18 H 4.446023 5.814525 4.191821 4.235520 2.798413 19 H 4.272041 5.423027 4.254459 4.617082 3.500716 6 7 8 9 10 6 C 0.000000 7 C 1.484570 0.000000 8 C 2.481899 1.396341 0.000000 9 C 2.874202 2.389153 1.410775 0.000000 10 H 3.459985 3.731749 3.379780 2.162858 0.000000 11 H 2.202695 1.090679 2.162774 3.379764 4.781120 12 H 3.446905 2.173012 1.086899 2.177897 4.290927 13 H 3.954939 3.383481 2.177916 1.086889 2.518079 14 C 2.504842 3.758199 4.178971 3.635576 2.705461 15 H 3.500725 4.617064 4.823165 3.996150 2.543329 16 H 2.798433 4.235514 4.877538 4.548107 3.782573 17 C 1.338428 2.470834 3.635813 4.179292 4.659566 18 H 2.133760 3.474954 4.548341 4.877878 4.983194 19 H 2.134387 2.746681 3.996482 4.823537 5.584594 11 12 13 14 15 11 H 0.000000 12 H 2.517937 0.000000 13 H 4.290863 2.524809 0.000000 14 C 4.659686 5.247722 4.465303 0.000000 15 H 5.584712 5.874232 4.631770 1.080209 0.000000 16 H 4.983358 5.924129 5.434904 1.081019 1.802909 17 C 2.705444 4.465577 5.248107 3.010308 4.090372 18 H 3.782566 5.435187 5.924561 2.792043 3.825242 19 H 2.543273 4.632174 5.874684 4.090372 5.170331 16 17 18 19 16 H 0.000000 17 C 2.792051 0.000000 18 H 2.201411 1.081019 0.000000 19 H 3.825249 1.080209 1.802909 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 16 0 -1.140880 -0.727742 -0.000702 2 8 0 -2.529959 -0.378007 -0.000091 3 8 0 -0.659947 -2.072335 -0.001907 4 6 0 0.023759 0.702961 -1.331421 5 6 0 1.257390 0.122029 -0.744334 6 6 0 1.257100 0.120703 0.744824 7 6 0 0.023552 0.701210 1.332461 8 6 0 -0.571355 1.798532 0.706570 9 6 0 -0.571303 1.799480 -0.704205 10 1 0 -0.154010 0.510568 -2.390183 11 1 0 -0.154479 0.507516 2.390935 12 1 0 -1.160790 2.521823 1.264033 13 1 0 -1.160745 2.523438 -1.260775 14 6 0 2.257031 -0.339781 -1.505137 15 1 0 2.238197 -0.330776 -2.585145 16 1 0 3.167384 -0.759841 -1.100897 17 6 0 2.256214 -0.343018 1.505169 18 1 0 3.166463 -0.762899 1.100512 19 1 0 2.236989 -0.335919 2.585183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558220 0.9999549 0.9241404 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0966425632 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\TSOPT_afterfreeze_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002407 -0.000110 -0.000001 Ang= 0.28 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) = 0.177621748818E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008214 -0.000013370 -0.000008441 2 8 0.000000016 0.000002747 0.000006930 3 8 0.000001146 -0.000003121 0.000001247 4 6 -0.000004129 0.000008258 0.000007284 5 6 0.000004221 -0.000006269 -0.000001424 6 6 -0.000002914 0.000008832 -0.000001155 7 6 -0.000014751 -0.000014972 -0.000006618 8 6 0.000010045 0.000020838 -0.000008869 9 6 -0.000002897 -0.000001555 0.000013560 10 1 0.000000854 0.000002490 -0.000001206 11 1 -0.000001760 -0.000003544 -0.000002031 12 1 0.000001679 -0.000000738 -0.000000144 13 1 -0.000000398 0.000000779 0.000000558 14 6 -0.000000447 -0.000000488 0.000000828 15 1 0.000000138 -0.000000162 -0.000000038 16 1 -0.000000094 0.000000022 0.000000119 17 6 0.000001365 0.000000084 -0.000000400 18 1 -0.000000221 0.000000277 -0.000000158 19 1 -0.000000069 -0.000000106 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020838 RMS 0.000005925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019993 RMS 0.000002965 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05031 0.00281 0.00737 0.01099 0.01158 Eigenvalues --- 0.01387 0.01662 0.01779 0.01948 0.01982 Eigenvalues --- 0.02076 0.02503 0.02780 0.03275 0.03542 Eigenvalues --- 0.03971 0.04191 0.04436 0.04469 0.06371 Eigenvalues --- 0.07215 0.08415 0.08471 0.08579 0.09724 Eigenvalues --- 0.09976 0.10123 0.10596 0.10666 0.11130 Eigenvalues --- 0.13867 0.14426 0.15381 0.25554 0.26345 Eigenvalues --- 0.26724 0.26856 0.26923 0.27320 0.27961 Eigenvalues --- 0.28068 0.31842 0.33189 0.35529 0.38403 Eigenvalues --- 0.42730 0.48679 0.51556 0.55315 0.76660 Eigenvalues --- 0.77308 Eigenvectors required to have negative eigenvalues: R3 R4 D51 D40 D27 1 0.54797 0.52058 -0.19125 0.18841 0.18284 D52 D21 D28 D43 R12 1 -0.17543 -0.17518 0.17371 0.13832 -0.13497 RFO step: Lambda0=1.511172555D-09 Lambda=-1.50360748D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028285 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70690 0.00000 0.00000 0.00000 0.00000 2.70690 R2 2.69856 0.00000 0.00000 0.00000 0.00000 2.69856 R3 4.29850 0.00001 0.00000 0.00020 0.00020 4.29870 R4 4.29892 0.00001 0.00000 -0.00030 -0.00030 4.29862 R5 2.80546 0.00000 0.00000 -0.00002 -0.00002 2.80544 R6 2.63876 0.00000 0.00000 0.00001 0.00001 2.63877 R7 2.06110 0.00000 0.00000 -0.00001 -0.00001 2.06109 R8 2.81410 0.00000 0.00000 0.00000 0.00000 2.81410 R9 2.52925 0.00000 0.00000 0.00001 0.00001 2.52926 R10 2.80543 0.00000 0.00000 0.00001 0.00001 2.80544 R11 2.52926 0.00000 0.00000 0.00000 0.00000 2.52926 R12 2.63870 0.00002 0.00000 0.00009 0.00009 2.63879 R13 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R14 2.66598 0.00001 0.00000 0.00000 0.00000 2.66598 R15 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R16 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R17 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R18 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R19 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R20 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A1 2.16094 0.00000 0.00000 -0.00001 -0.00001 2.16094 A2 1.92111 0.00000 0.00000 -0.00018 -0.00018 1.92093 A3 1.92065 0.00000 0.00000 0.00010 0.00010 1.92074 A4 2.00347 0.00000 0.00000 0.00013 0.00013 2.00360 A5 2.00375 0.00000 0.00000 -0.00004 -0.00004 2.00371 A6 1.25106 0.00000 0.00000 0.00001 0.00001 1.25107 A7 1.51876 0.00000 0.00000 -0.00010 -0.00010 1.51866 A8 1.58374 0.00000 0.00000 -0.00004 -0.00004 1.58370 A9 1.95357 0.00000 0.00000 0.00008 0.00008 1.95365 A10 2.07575 0.00000 0.00000 0.00005 0.00005 2.07580 A11 2.03789 0.00000 0.00000 0.00002 0.00002 2.03790 A12 2.10028 0.00000 0.00000 -0.00004 -0.00004 2.10024 A13 1.97756 0.00000 0.00000 0.00000 0.00000 1.97756 A14 2.13041 0.00000 0.00000 0.00001 0.00001 2.13041 A15 2.17520 0.00000 0.00000 -0.00001 -0.00001 2.17519 A16 1.97756 0.00000 0.00000 0.00000 0.00000 1.97756 A17 2.17518 0.00000 0.00000 0.00001 0.00001 2.17519 A18 2.13043 0.00000 0.00000 -0.00001 -0.00001 2.13042 A19 1.51850 0.00000 0.00000 0.00016 0.00016 1.51866 A20 1.58367 0.00000 0.00000 0.00005 0.00005 1.58371 A21 1.95371 0.00000 0.00000 -0.00008 -0.00008 1.95363 A22 2.07587 0.00000 0.00000 -0.00008 -0.00008 2.07580 A23 2.03793 0.00000 0.00000 -0.00001 -0.00001 2.03792 A24 2.10020 0.00000 0.00000 0.00003 0.00003 2.10023 A25 2.03616 -0.00001 0.00000 -0.00006 -0.00006 2.03610 A26 2.12247 0.00000 0.00000 0.00001 0.00001 2.12248 A27 2.10885 0.00000 0.00000 0.00004 0.00004 2.10889 A28 2.03607 0.00000 0.00000 0.00004 0.00004 2.03610 A29 2.12251 0.00000 0.00000 -0.00002 -0.00002 2.12249 A30 2.10890 0.00000 0.00000 -0.00001 -0.00001 2.10889 A31 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A32 2.15373 0.00000 0.00000 0.00000 0.00000 2.15374 A33 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A34 2.15374 0.00000 0.00000 0.00000 0.00000 2.15374 A35 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A36 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 D1 2.94019 0.00000 0.00000 0.00021 0.00021 2.94040 D2 0.86442 0.00000 0.00000 0.00016 0.00016 0.86457 D3 -1.28845 0.00000 0.00000 0.00020 0.00020 -1.28825 D4 -0.80840 0.00000 0.00000 0.00012 0.00012 -0.80828 D5 -2.88418 0.00000 0.00000 0.00007 0.00007 -2.88411 D6 1.24615 0.00000 0.00000 0.00011 0.00011 1.24626 D7 1.10282 0.00000 0.00000 0.00006 0.00006 1.10288 D8 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D9 -3.12581 0.00000 0.00000 0.00005 0.00005 -3.12577 D10 -2.94098 0.00000 0.00000 0.00032 0.00032 -2.94066 D11 -0.86508 0.00000 0.00000 0.00024 0.00024 -0.86484 D12 1.28770 0.00000 0.00000 0.00028 0.00028 1.28798 D13 0.80786 0.00000 0.00000 0.00026 0.00026 0.80812 D14 2.88377 0.00000 0.00000 0.00018 0.00018 2.88395 D15 -1.24664 0.00000 0.00000 0.00022 0.00022 -1.24643 D16 -1.10300 0.00000 0.00000 0.00011 0.00011 -1.10289 D17 0.97291 0.00000 0.00000 0.00003 0.00003 0.97293 D18 3.12568 0.00000 0.00000 0.00006 0.00006 3.12575 D19 -0.90697 0.00000 0.00000 -0.00022 -0.00022 -0.90719 D20 2.24078 0.00000 0.00000 -0.00026 -0.00026 2.24052 D21 0.64985 0.00000 0.00000 -0.00033 -0.00033 0.64951 D22 -2.48559 0.00000 0.00000 -0.00037 -0.00037 -2.48596 D23 -2.88122 0.00000 0.00000 -0.00027 -0.00027 -2.88149 D24 0.26653 0.00000 0.00000 -0.00030 -0.00030 0.26622 D25 0.84778 0.00000 0.00000 -0.00009 -0.00009 0.84769 D26 -2.10567 0.00000 0.00000 -0.00010 -0.00010 -2.10577 D27 -0.67071 0.00000 0.00000 0.00005 0.00005 -0.67066 D28 2.65902 0.00000 0.00000 0.00004 0.00004 2.65906 D29 2.87458 0.00000 0.00000 -0.00004 -0.00004 2.87455 D30 -0.07887 0.00000 0.00000 -0.00005 -0.00005 -0.07892 D31 -0.00051 0.00000 0.00000 0.00048 0.00048 -0.00003 D32 -3.13580 0.00000 0.00000 0.00048 0.00048 -3.13531 D33 3.13474 0.00000 0.00000 0.00052 0.00052 3.13526 D34 -0.00055 0.00000 0.00000 0.00052 0.00052 -0.00002 D35 -0.00765 0.00000 0.00000 0.00004 0.00004 -0.00761 D36 3.13313 0.00000 0.00000 0.00005 0.00005 3.13318 D37 3.14082 0.00000 0.00000 -0.00001 -0.00001 3.14081 D38 -0.00159 0.00000 0.00000 0.00001 0.00001 -0.00158 D39 0.90752 0.00000 0.00000 -0.00027 -0.00027 0.90725 D40 -0.64906 0.00000 0.00000 -0.00041 -0.00041 -0.64947 D41 2.88180 0.00000 0.00000 -0.00027 -0.00027 2.88153 D42 -2.24020 0.00000 0.00000 -0.00027 -0.00027 -2.24047 D43 2.48641 0.00000 0.00000 -0.00042 -0.00042 2.48599 D44 -0.26591 0.00000 0.00000 -0.00028 -0.00028 -0.26619 D45 0.00153 0.00000 0.00000 0.00004 0.00004 0.00157 D46 -3.14084 0.00000 0.00000 0.00002 0.00002 -3.14082 D47 -3.13323 0.00000 0.00000 0.00005 0.00005 -3.13319 D48 0.00759 0.00000 0.00000 0.00002 0.00002 0.00761 D49 -0.84759 0.00000 0.00000 -0.00009 -0.00009 -0.84768 D50 2.10590 0.00000 0.00000 -0.00013 -0.00013 2.10577 D51 0.67056 0.00000 0.00000 0.00012 0.00012 0.67068 D52 -2.65914 0.00000 0.00000 0.00008 0.00008 -2.65906 D53 -2.87449 0.00000 0.00000 -0.00003 -0.00003 -2.87452 D54 0.07900 0.00000 0.00000 -0.00007 -0.00007 0.07893 D55 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00003 D56 2.95496 0.00000 0.00000 0.00004 0.00004 2.95500 D57 -2.95511 0.00000 0.00000 0.00008 0.00008 -2.95503 D58 -0.00009 0.00000 0.00000 0.00009 0.00009 -0.00001 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001157 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-6.762428D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4324 -DE/DX = 0.0 ! ! R2 R(1,3) 1.428 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2747 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2749 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4846 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3964 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0907 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4892 -DE/DX = 0.0 ! ! R9 R(5,14) 1.3384 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4846 -DE/DX = 0.0 ! ! R11 R(6,17) 1.3384 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3963 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0907 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4108 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0869 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0869 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0802 -DE/DX = 0.0 ! ! R18 R(14,16) 1.081 -DE/DX = 0.0 ! ! R19 R(17,18) 1.081 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.813 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0715 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.045 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.7904 -DE/DX = 0.0 ! ! A5 A(3,1,7) 114.8064 -DE/DX = 0.0 ! ! A6 A(4,1,7) 71.6802 -DE/DX = 0.0 ! ! A7 A(1,4,5) 87.0184 -DE/DX = 0.0 ! ! A8 A(1,4,9) 90.7416 -DE/DX = 0.0 ! ! A9 A(1,4,10) 111.9313 -DE/DX = 0.0 ! ! A10 A(5,4,9) 118.9315 -DE/DX = 0.0 ! ! A11 A(5,4,10) 116.7624 -DE/DX = 0.0 ! ! A12 A(9,4,10) 120.3372 -DE/DX = 0.0 ! ! A13 A(4,5,6) 113.306 -DE/DX = 0.0 ! ! A14 A(4,5,14) 122.0632 -DE/DX = 0.0 ! ! A15 A(6,5,14) 124.6297 -DE/DX = 0.0 ! ! A16 A(5,6,7) 113.3061 -DE/DX = 0.0 ! ! A17 A(5,6,17) 124.6284 -DE/DX = 0.0 ! ! A18 A(7,6,17) 122.0645 -DE/DX = 0.0 ! ! A19 A(1,7,6) 87.0034 -DE/DX = 0.0 ! ! A20 A(1,7,8) 90.7374 -DE/DX = 0.0 ! ! A21 A(1,7,11) 111.9395 -DE/DX = 0.0 ! ! A22 A(6,7,8) 118.9387 -DE/DX = 0.0 ! ! A23 A(6,7,11) 116.7648 -DE/DX = 0.0 ! ! A24 A(8,7,11) 120.3326 -DE/DX = 0.0 ! ! A25 A(7,8,9) 116.6634 -DE/DX = 0.0 ! ! A26 A(7,8,12) 121.6083 -DE/DX = 0.0 ! ! A27 A(9,8,12) 120.8282 -DE/DX = 0.0 ! ! A28 A(4,9,8) 116.6579 -DE/DX = 0.0 ! ! A29 A(4,9,13) 121.6108 -DE/DX = 0.0 ! ! A30 A(8,9,13) 120.8308 -DE/DX = 0.0 ! ! A31 A(5,14,15) 123.5337 -DE/DX = 0.0 ! ! A32 A(5,14,16) 123.3999 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.0664 -DE/DX = 0.0 ! ! A34 A(6,17,18) 123.4 -DE/DX = 0.0 ! ! A35 A(6,17,19) 123.5335 -DE/DX = 0.0 ! ! A36 A(18,17,19) 113.0665 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 168.4603 -DE/DX = 0.0 ! ! D2 D(2,1,4,9) 49.5273 -DE/DX = 0.0 ! ! D3 D(2,1,4,10) -73.8225 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -46.3181 -DE/DX = 0.0 ! ! D5 D(3,1,4,9) -165.2511 -DE/DX = 0.0 ! ! D6 D(3,1,4,10) 71.399 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 63.1869 -DE/DX = 0.0 ! ! D8 D(7,1,4,9) -55.7461 -DE/DX = 0.0 ! ! D9 D(7,1,4,10) -179.0959 -DE/DX = 0.0 ! ! D10 D(2,1,7,6) -168.5058 -DE/DX = 0.0 ! ! D11 D(2,1,7,8) -49.5652 -DE/DX = 0.0 ! ! D12 D(2,1,7,11) 73.7796 -DE/DX = 0.0 ! ! D13 D(3,1,7,6) 46.2872 -DE/DX = 0.0 ! ! D14 D(3,1,7,8) 165.2278 -DE/DX = 0.0 ! ! D15 D(3,1,7,11) -71.4274 -DE/DX = 0.0 ! ! D16 D(4,1,7,6) -63.197 -DE/DX = 0.0 ! ! D17 D(4,1,7,8) 55.7436 -DE/DX = 0.0 ! ! D18 D(4,1,7,11) 179.0884 -DE/DX = 0.0 ! ! D19 D(1,4,5,6) -51.9654 -DE/DX = 0.0 ! ! D20 D(1,4,5,14) 128.3874 -DE/DX = 0.0 ! ! D21 D(9,4,5,6) 37.2335 -DE/DX = 0.0 ! ! D22 D(9,4,5,14) -142.4137 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -165.0819 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 15.2709 -DE/DX = 0.0 ! ! D25 D(1,4,9,8) 48.5744 -DE/DX = 0.0 ! ! D26 D(1,4,9,13) -120.6461 -DE/DX = 0.0 ! ! D27 D(5,4,9,8) -38.4287 -DE/DX = 0.0 ! ! D28 D(5,4,9,13) 152.3509 -DE/DX = 0.0 ! ! D29 D(10,4,9,8) 164.7015 -DE/DX = 0.0 ! ! D30 D(10,4,9,13) -4.519 -DE/DX = 0.0 ! ! D31 D(4,5,6,7) -0.0292 -DE/DX = 0.0 ! ! D32 D(4,5,6,17) -179.6679 -DE/DX = 0.0 ! ! D33 D(14,5,6,7) 179.6074 -DE/DX = 0.0 ! ! D34 D(14,5,6,17) -0.0313 -DE/DX = 0.0 ! ! D35 D(4,5,14,15) -0.4382 -DE/DX = 0.0 ! ! D36 D(4,5,14,16) 179.5153 -DE/DX = 0.0 ! ! D37 D(6,5,14,15) 179.9556 -DE/DX = 0.0 ! ! D38 D(6,5,14,16) -0.0909 -DE/DX = 0.0 ! ! D39 D(5,6,7,1) 51.997 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) -37.1884 -DE/DX = 0.0 ! ! D41 D(5,6,7,11) 165.1152 -DE/DX = 0.0 ! ! D42 D(17,6,7,1) -128.3538 -DE/DX = 0.0 ! ! D43 D(17,6,7,8) 142.4609 -DE/DX = 0.0 ! ! D44 D(17,6,7,11) -15.2356 -DE/DX = 0.0 ! ! D45 D(5,6,17,18) 0.0875 -DE/DX = 0.0 ! ! D46 D(5,6,17,19) -179.9567 -DE/DX = 0.0 ! ! D47 D(7,6,17,18) -179.521 -DE/DX = 0.0 ! ! D48 D(7,6,17,19) 0.4348 -DE/DX = 0.0 ! ! D49 D(1,7,8,9) -48.5632 -DE/DX = 0.0 ! ! D50 D(1,7,8,12) 120.659 -DE/DX = 0.0 ! ! D51 D(6,7,8,9) 38.4202 -DE/DX = 0.0 ! ! D52 D(6,7,8,12) -152.3575 -DE/DX = 0.0 ! ! D53 D(11,7,8,9) -164.696 -DE/DX = 0.0 ! ! D54 D(11,7,8,12) 4.5263 -DE/DX = 0.0 ! ! D55 D(7,8,9,4) -0.0036 -DE/DX = 0.0 ! ! D56 D(7,8,9,13) 169.3065 -DE/DX = 0.0 ! ! D57 D(12,8,9,4) -169.3155 -DE/DX = 0.0 ! ! D58 D(12,8,9,13) -0.0054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.211873 -0.010677 0.030686 2 8 0 -0.836934 0.390806 0.016210 3 8 0 -2.642934 -1.364536 0.173795 4 6 0 -3.457965 1.512643 1.171238 5 6 0 -4.655885 0.822244 0.630558 6 6 0 -4.622070 0.655212 -0.848816 7 6 0 -3.397807 1.214452 -1.475218 8 6 0 -2.857882 2.397006 -0.965499 9 6 0 -2.889683 2.554950 0.436046 10 1 0 -3.297087 1.446365 2.247955 11 1 0 -3.189023 0.911267 -2.501897 12 1 0 -2.283064 3.076233 -1.589666 13 1 0 -2.339928 3.358818 0.918634 14 6 0 -5.654716 0.409280 1.419970 15 1 0 -5.660509 0.539152 2.492329 16 1 0 -6.539686 -0.088393 1.048821 17 6 0 -5.586106 0.071084 -1.570493 18 1 0 -6.489164 -0.336387 -1.137994 19 1 0 -5.542882 -0.041309 -2.643969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432430 0.000000 3 O 1.428015 2.523430 0.000000 4 C 2.274667 3.076103 3.152353 0.000000 5 C 2.650811 3.892036 3.007094 1.484586 0.000000 6 C 2.650656 3.891713 3.007007 2.484139 1.489158 7 C 2.274891 3.075845 3.152818 2.663882 2.484126 8 C 2.684521 3.012113 3.936165 2.389109 2.874037 9 C 2.684434 3.012235 3.935992 1.396372 2.481848 10 H 2.866521 3.485289 3.554043 1.090686 2.202688 11 H 2.866842 3.484834 3.554831 3.731742 3.460041 12 H 3.487066 3.446977 4.791632 3.383459 3.954762 13 H 3.486883 3.447094 4.791313 2.173057 3.446861 14 C 3.736261 5.018158 3.710823 2.470828 1.338422 15 H 4.272597 5.424025 4.255042 2.746665 2.134385 16 H 4.446639 5.815264 4.192718 3.474954 2.133755 17 C 3.735761 5.017418 3.710230 3.758213 2.504831 18 H 4.446023 5.814525 4.191821 4.235520 2.798413 19 H 4.272041 5.423027 4.254459 4.617082 3.500716 6 7 8 9 10 6 C 0.000000 7 C 1.484570 0.000000 8 C 2.481899 1.396341 0.000000 9 C 2.874202 2.389153 1.410775 0.000000 10 H 3.459985 3.731749 3.379780 2.162858 0.000000 11 H 2.202695 1.090679 2.162774 3.379764 4.781120 12 H 3.446905 2.173012 1.086899 2.177897 4.290927 13 H 3.954939 3.383481 2.177916 1.086889 2.518079 14 C 2.504842 3.758199 4.178971 3.635576 2.705461 15 H 3.500725 4.617064 4.823165 3.996150 2.543329 16 H 2.798433 4.235514 4.877538 4.548107 3.782573 17 C 1.338428 2.470834 3.635813 4.179292 4.659566 18 H 2.133760 3.474954 4.548341 4.877878 4.983194 19 H 2.134387 2.746681 3.996482 4.823537 5.584594 11 12 13 14 15 11 H 0.000000 12 H 2.517937 0.000000 13 H 4.290863 2.524809 0.000000 14 C 4.659686 5.247722 4.465303 0.000000 15 H 5.584712 5.874232 4.631770 1.080209 0.000000 16 H 4.983358 5.924129 5.434904 1.081019 1.802909 17 C 2.705444 4.465577 5.248107 3.010308 4.090372 18 H 3.782566 5.435187 5.924561 2.792043 3.825242 19 H 2.543273 4.632174 5.874684 4.090372 5.170331 16 17 18 19 16 H 0.000000 17 C 2.792051 0.000000 18 H 2.201411 1.081019 0.000000 19 H 3.825249 1.080209 1.802909 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 16 0 -1.140880 -0.727742 -0.000702 2 8 0 -2.529959 -0.378007 -0.000091 3 8 0 -0.659947 -2.072335 -0.001907 4 6 0 0.023759 0.702961 -1.331421 5 6 0 1.257390 0.122029 -0.744334 6 6 0 1.257100 0.120703 0.744824 7 6 0 0.023552 0.701210 1.332461 8 6 0 -0.571355 1.798532 0.706570 9 6 0 -0.571303 1.799480 -0.704205 10 1 0 -0.154010 0.510568 -2.390183 11 1 0 -0.154479 0.507516 2.390935 12 1 0 -1.160790 2.521823 1.264033 13 1 0 -1.160745 2.523438 -1.260775 14 6 0 2.257031 -0.339781 -1.505137 15 1 0 2.238197 -0.330776 -2.585145 16 1 0 3.167384 -0.759841 -1.100897 17 6 0 2.256214 -0.343018 1.505169 18 1 0 3.166463 -0.762899 1.100512 19 1 0 2.236989 -0.335919 2.585183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558220 0.9999549 0.9241404 ********************************************************************** 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 -- -1.18648 -1.11998 -1.08965 -1.02232 -0.99769 Alpha occ. eigenvalues -- -0.90485 -0.86409 -0.77738 -0.73792 -0.72958 Alpha occ. eigenvalues -- -0.64406 -0.61733 -0.61377 -0.57274 -0.55438 Alpha occ. eigenvalues -- -0.55148 -0.53567 -0.53544 -0.52058 -0.50464 Alpha occ. eigenvalues -- -0.47124 -0.46589 -0.44390 -0.43752 -0.43594 Alpha occ. eigenvalues -- -0.41189 -0.39882 -0.34016 -0.33087 Alpha virt. eigenvalues -- -0.05051 -0.01419 0.00737 0.03210 0.05599 Alpha virt. eigenvalues -- 0.06690 0.09503 0.12220 0.12741 0.14147 Alpha virt. eigenvalues -- 0.15097 0.15808 0.17686 0.18753 0.19671 Alpha virt. eigenvalues -- 0.19895 0.20378 0.20620 0.20846 0.20961 Alpha virt. eigenvalues -- 0.21634 0.21795 0.22899 0.27941 0.28036 Alpha virt. eigenvalues -- 0.28702 0.29232 0.32707 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18648 -1.11998 -1.08965 -1.02232 -0.99769 1 1 S 1S 0.62810 -0.07736 0.00827 -0.00781 -0.00001 2 1PX -0.12448 0.11194 -0.35010 -0.08604 0.00003 3 1PY -0.14044 0.16591 0.30973 0.01992 -0.00007 4 1PZ -0.00009 0.00012 0.00033 0.00006 0.06985 5 1D 0 -0.06163 0.01900 -0.00064 -0.00264 0.00001 6 1D+1 -0.00007 0.00003 -0.00001 -0.00001 0.00625 7 1D-1 0.00010 -0.00003 -0.00008 -0.00002 0.00638 8 1D+2 0.00415 0.00173 0.09210 0.02938 0.00000 9 1D-2 -0.05949 0.02985 0.00810 -0.00291 -0.00001 10 2 O 1S 0.41209 -0.13347 0.57725 0.17152 -0.00005 11 1PX 0.24162 -0.04706 0.18959 0.03852 -0.00001 12 1PY -0.08226 0.04798 -0.01691 -0.01956 -0.00001 13 1PZ -0.00012 0.00005 -0.00006 -0.00002 0.01570 14 3 O 1S 0.42083 -0.19664 -0.56241 -0.11004 0.00003 15 1PX -0.10706 0.05574 0.03067 0.00360 0.00000 16 1PY 0.23455 -0.06415 -0.17916 -0.03011 -0.00001 17 1PZ 0.00022 -0.00006 -0.00015 -0.00002 0.01696 18 4 C 1S 0.11677 0.33792 -0.00255 -0.09215 -0.35439 19 1PX -0.01461 0.02887 -0.04350 0.12155 -0.06300 20 1PY -0.01356 0.03844 0.03315 -0.11480 0.00747 21 1PZ 0.04906 0.11540 0.00242 -0.04392 0.01568 22 5 C 1S 0.09110 0.34482 -0.10449 0.33238 -0.31577 23 1PX -0.03977 -0.06125 -0.00824 0.14933 -0.00499 24 1PY 0.00502 0.03735 0.01996 -0.07835 0.00073 25 1PZ 0.01789 0.04871 -0.01472 0.01427 0.20994 26 6 C 1S 0.09110 0.34480 -0.10447 0.33243 0.31576 27 1PX -0.03977 -0.06122 -0.00825 0.14931 0.00488 28 1PY 0.00505 0.03744 0.01994 -0.07836 -0.00110 29 1PZ -0.01789 -0.04868 0.01476 -0.01432 0.20992 30 7 C 1S 0.11675 0.33790 -0.00249 -0.09209 0.35443 31 1PX -0.01460 0.02887 -0.04350 0.12154 0.06296 32 1PY -0.01349 0.03858 0.03314 -0.11490 -0.00752 33 1PZ -0.04908 -0.11535 -0.00239 0.04379 0.01566 34 8 C 1S 0.09856 0.33994 0.06667 -0.33023 0.14770 35 1PX 0.01036 0.05769 -0.01453 0.00662 0.03958 36 1PY -0.04597 -0.10016 -0.00977 0.02533 -0.06494 37 1PZ -0.02173 -0.06856 -0.01723 0.07589 0.10452 38 9 C 1S 0.09856 0.33993 0.06665 -0.33023 -0.14765 39 1PX 0.01036 0.05769 -0.01453 0.00662 -0.03960 40 1PY -0.04600 -0.10025 -0.00978 0.02544 0.06479 41 1PZ 0.02167 0.06844 0.01723 -0.07585 0.10461 42 10 H 1S 0.03628 0.10011 -0.00231 -0.01846 -0.16692 43 11 H 1S 0.03627 0.10011 -0.00228 -0.01844 0.16693 44 12 H 1S 0.02550 0.09627 0.02634 -0.12446 0.06229 45 13 H 1S 0.02550 0.09627 0.02633 -0.12446 -0.06227 46 14 C 1S 0.02402 0.14264 -0.06699 0.34085 -0.32959 47 1PX -0.01770 -0.06698 0.02292 -0.06618 0.10263 48 1PY 0.00566 0.03283 -0.00640 0.02881 -0.04785 49 1PZ 0.01100 0.05260 -0.02270 0.08994 -0.01667 50 15 H 1S 0.00781 0.04628 -0.02116 0.11594 -0.14661 51 16 H 1S 0.00672 0.04787 -0.02607 0.14729 -0.10054 52 17 C 1S 0.02403 0.14262 -0.06699 0.34090 0.32955 53 1PX -0.01770 -0.06694 0.02291 -0.06615 -0.10259 54 1PY 0.00569 0.03295 -0.00645 0.02902 0.04794 55 1PZ -0.01100 -0.05257 0.02270 -0.08991 -0.01662 56 18 H 1S 0.00672 0.04787 -0.02607 0.14731 0.10052 57 19 H 1S 0.00781 0.04628 -0.02115 0.11596 0.14659 6 7 8 9 10 O O O O O Eigenvalues -- -0.90485 -0.86409 -0.77738 -0.73792 -0.72958 1 1 S 1S -0.00004 -0.10136 -0.06787 0.49699 0.00003 2 1PX -0.00002 -0.07314 -0.01257 0.07363 0.00000 3 1PY -0.00010 -0.07594 -0.02615 0.08702 -0.00004 4 1PZ 0.06801 -0.00006 0.00001 0.00004 0.06076 5 1D 0 0.00001 -0.00777 -0.00959 0.01132 0.00000 6 1D+1 0.00366 -0.00001 0.00000 0.00001 0.00731 7 1D-1 0.00852 0.00002 0.00001 -0.00002 0.00035 8 1D+2 0.00000 -0.01078 0.00665 -0.00195 -0.00001 9 1D-2 -0.00001 -0.01379 -0.00375 0.00755 0.00000 10 2 O 1S 0.00001 0.05027 0.08243 -0.48603 -0.00005 11 1PX 0.00000 -0.02125 -0.02888 0.27171 0.00003 12 1PY -0.00002 -0.01003 -0.00181 -0.03516 -0.00002 13 1PZ 0.02023 -0.00001 0.00001 -0.00010 0.01958 14 3 O 1S 0.00007 0.12837 0.04482 -0.47466 -0.00001 15 1PX -0.00001 -0.02354 0.00955 -0.06326 -0.00001 16 1PY -0.00002 -0.02572 -0.01968 0.26194 -0.00002 17 1PZ 0.01539 -0.00002 0.00000 0.00022 0.02991 18 4 C 1S -0.31690 -0.20445 -0.26493 -0.10822 -0.13752 19 1PX 0.11287 -0.09029 0.07700 -0.08523 -0.19289 20 1PY -0.12129 0.12464 0.00252 -0.06963 0.21763 21 1PZ 0.00368 -0.01537 0.19797 0.08152 0.02278 22 5 C 1S 0.11971 -0.12157 0.23373 -0.04584 -0.19051 23 1PX 0.15563 0.23553 0.02921 0.02090 0.15524 24 1PY -0.08005 -0.08169 0.00018 -0.06963 -0.04927 25 1PZ -0.08327 -0.07995 0.30640 0.04335 0.10140 26 6 C 1S -0.11972 -0.12154 0.23372 -0.04584 0.19050 27 1PX -0.15549 0.23550 0.02932 0.02088 -0.15524 28 1PY 0.08030 -0.08194 0.00070 -0.06958 0.04925 29 1PZ -0.08318 0.07991 -0.30639 -0.04347 0.10147 30 7 C 1S 0.31686 -0.20449 -0.26492 -0.10822 0.13753 31 1PX -0.11286 -0.09026 0.07704 -0.08522 0.19287 32 1PY 0.12135 0.12458 0.00276 -0.06943 -0.21770 33 1PZ 0.00382 0.01553 -0.19795 -0.08163 0.02252 34 8 C 1S 0.27867 0.30978 0.07923 -0.00742 -0.26457 35 1PX 0.02588 -0.09770 -0.02880 -0.06321 0.05933 36 1PY -0.07679 0.14641 0.10975 -0.00862 -0.05429 37 1PZ 0.18825 -0.12961 -0.18139 -0.07146 -0.16931 38 9 C 1S -0.27861 0.30985 0.07926 -0.00750 0.26458 39 1PX -0.02591 -0.09771 -0.02883 -0.06322 -0.05933 40 1PY 0.07658 0.14621 0.10951 -0.00873 0.05449 41 1PZ 0.18835 0.12975 0.18151 0.07149 -0.16924 42 10 H 1S -0.14249 -0.08510 -0.24371 -0.08269 -0.08067 43 11 H 1S 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0.97146 25 1PZ 0.95141 26 6 C 1S 1.09045 27 1PX 0.94759 28 1PY 0.97148 29 1PZ 0.95140 30 7 C 1S 1.12751 31 1PX 1.01090 32 1PY 1.01586 33 1PZ 1.08737 34 8 C 1S 1.10994 35 1PX 1.02878 36 1PY 1.00757 37 1PZ 0.99765 38 9 C 1S 1.10994 39 1PX 1.02885 40 1PY 1.00770 41 1PZ 0.99757 42 10 H 1S 0.83795 43 11 H 1S 0.83794 44 12 H 1S 0.83952 45 13 H 1S 0.83951 46 14 C 1S 1.12151 47 1PX 1.07048 48 1PY 1.03790 49 1PZ 1.11498 50 15 H 1S 0.83988 51 16 H 1S 0.83612 52 17 C 1S 1.12151 53 1PX 1.07049 54 1PY 1.03783 55 1PZ 1.11503 56 18 H 1S 0.83612 57 19 H 1S 0.83988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.548534 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.686384 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.675404 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.241562 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.960899 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.960915 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.241632 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.143936 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.144062 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.837946 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.837940 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839518 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.839509 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.344875 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839884 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836122 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.344872 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836122 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839884 Mulliken charges: 1 1 S 1.451466 2 O -0.686384 3 O -0.675404 4 C -0.241562 5 C 0.039101 6 C 0.039085 7 C -0.241632 8 C -0.143936 9 C -0.144062 10 H 0.162054 11 H 0.162060 12 H 0.160482 13 H 0.160491 14 C -0.344875 15 H 0.160116 16 H 0.163878 17 C -0.344872 18 H 0.163878 19 H 0.160116 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.451466 2 O -0.686384 3 O -0.675404 4 C -0.079507 5 C 0.039101 6 C 0.039085 7 C -0.079572 8 C 0.016545 9 C 0.016429 14 C -0.020881 17 C -0.020878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0467 Y= 1.8348 Z= 0.0014 Tot= 2.7487 N-N= 3.470966425632D+02 E-N=-6.220147224433D+02 KE=-3.451052504560D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186481 -0.936714 2 O -1.119978 -1.094125 3 O -1.089652 -0.877675 4 O -1.022316 -1.011796 5 O -0.997694 -1.002555 6 O -0.904854 -0.908447 7 O -0.864093 -0.863568 8 O -0.777378 -0.774024 9 O -0.737920 -0.626054 10 O -0.729580 -0.733719 11 O -0.644060 -0.627468 12 O -0.617328 -0.617730 13 O -0.613765 -0.577958 14 O -0.572743 -0.484889 15 O -0.554376 -0.415051 16 O -0.551483 -0.451069 17 O -0.535667 -0.520511 18 O -0.535445 -0.432084 19 O -0.520580 -0.528234 20 O -0.504637 -0.478535 21 O -0.471239 -0.405197 22 O -0.465888 -0.452445 23 O -0.443897 -0.422671 24 O -0.437523 -0.272600 25 O -0.435942 -0.314803 26 O -0.411889 -0.377112 27 O -0.398819 -0.399593 28 O -0.340161 -0.293596 29 O -0.330870 -0.355042 30 V -0.050510 -0.282275 31 V -0.014187 -0.177836 32 V 0.007366 -0.278220 33 V 0.032103 -0.242920 34 V 0.055985 -0.093528 35 V 0.066900 -0.244239 36 V 0.095032 -0.055708 37 V 0.122202 -0.216884 38 V 0.127415 -0.223671 39 V 0.141470 -0.235551 40 V 0.150975 -0.183119 41 V 0.158079 -0.210099 42 V 0.176862 -0.241722 43 V 0.187529 -0.242368 44 V 0.196711 -0.182546 45 V 0.198945 -0.214068 46 V 0.203784 -0.241560 47 V 0.206201 -0.247301 48 V 0.208458 -0.229829 49 V 0.209609 -0.229033 50 V 0.216337 -0.222805 51 V 0.217948 -0.265254 52 V 0.228987 -0.250593 53 V 0.279406 -0.094772 54 V 0.280359 -0.129488 55 V 0.287023 -0.115139 56 V 0.292320 -0.087336 57 V 0.327071 -0.036839 Total kinetic energy from orbitals=-3.451052504560D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C8H8O2S1|LH3115|24-Feb-201 8|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|S,-2.2118731181,-0.0106 774002,0.0306859631|O,-0.8369343764,0.3908062214,0.0162102782|O,-2.642 9343972,-1.3645363293,0.1737952655|C,-3.4579651315,1.5126431939,1.1712 375177|C,-4.6558849688,0.8222444721,0.6305582199|C,-4.6220696932,0.655 2116152,-0.8488160202|C,-3.3978072614,1.2144520441,-1.4752183148|C,-2. 8578820074,2.3970064395,-0.9654992391|C,-2.8896834782,2.5549498158,0.4 360457576|H,-3.2970865851,1.4463652155,2.2479553193|H,-3.1890232341,0. 9112674405,-2.5018971706|H,-2.2830639556,3.0762333979,-1.5896663277|H, -2.3399280022,3.3588181749,0.9186342848|C,-5.6547161881,0.4092804062,1 .4199703929|H,-5.6605094284,0.5391516185,2.4923286151|H,-6.5396860552, -0.0883931861,1.0488206011|C,-5.5861063475,0.0710843574,-1.5704930372| H,-6.4891641676,-0.3363867069,-1.1379942267|H,-5.542881694,-0.04130879 05,-2.643968879||Version=EM64W-G09RevD.01|State=1-A|HF=0.0177622|RMSD= 8.979e-009|RMSF=5.925e-006|Dipole=-0.8310283,0.6853149,-0.0961062|PG=C 01 [X(C8H8O2S1)]||@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 24 14:51:43 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\TSOPT_afterfreeze_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.2118731181,-0.0106774002,0.0306859631 O,0,-0.8369343764,0.3908062214,0.0162102782 O,0,-2.6429343972,-1.3645363293,0.1737952655 C,0,-3.4579651315,1.5126431939,1.1712375177 C,0,-4.6558849688,0.8222444721,0.6305582199 C,0,-4.6220696932,0.6552116152,-0.8488160202 C,0,-3.3978072614,1.2144520441,-1.4752183148 C,0,-2.8578820074,2.3970064395,-0.9654992391 C,0,-2.8896834782,2.5549498158,0.4360457576 H,0,-3.2970865851,1.4463652155,2.2479553193 H,0,-3.1890232341,0.9112674405,-2.5018971706 H,0,-2.2830639556,3.0762333979,-1.5896663277 H,0,-2.3399280022,3.3588181749,0.9186342848 C,0,-5.6547161881,0.4092804062,1.4199703929 H,0,-5.6605094284,0.5391516185,2.4923286151 H,0,-6.5396860552,-0.0883931861,1.0488206011 C,0,-5.5861063475,0.0710843574,-1.5704930372 H,0,-6.4891641676,-0.3363867069,-1.1379942267 H,0,-5.542881694,-0.0413087905,-2.643968879 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4324 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.428 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2747 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.2749 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4846 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.3964 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.0907 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4892 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.3384 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4846 calculate D2E/DX2 analytically ! ! R11 R(6,17) 1.3384 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3963 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.0907 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.4108 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.081 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.081 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.813 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0715 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 110.045 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.7904 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 114.8064 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 71.6802 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 87.0184 calculate D2E/DX2 analytically ! ! A8 A(1,4,9) 90.7416 calculate D2E/DX2 analytically ! ! A9 A(1,4,10) 111.9313 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 118.9315 calculate D2E/DX2 analytically ! ! A11 A(5,4,10) 116.7624 calculate D2E/DX2 analytically ! ! A12 A(9,4,10) 120.3372 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 113.306 calculate D2E/DX2 analytically ! ! A14 A(4,5,14) 122.0632 calculate D2E/DX2 analytically ! ! A15 A(6,5,14) 124.6297 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 113.3061 calculate D2E/DX2 analytically ! ! A17 A(5,6,17) 124.6284 calculate D2E/DX2 analytically ! ! A18 A(7,6,17) 122.0645 calculate D2E/DX2 analytically ! ! A19 A(1,7,6) 87.0034 calculate D2E/DX2 analytically ! ! A20 A(1,7,8) 90.7374 calculate D2E/DX2 analytically ! ! A21 A(1,7,11) 111.9395 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 118.9387 calculate D2E/DX2 analytically ! ! A23 A(6,7,11) 116.7648 calculate D2E/DX2 analytically ! ! A24 A(8,7,11) 120.3326 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 116.6634 calculate D2E/DX2 analytically ! ! A26 A(7,8,12) 121.6083 calculate D2E/DX2 analytically ! ! A27 A(9,8,12) 120.8282 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 116.6579 calculate D2E/DX2 analytically ! ! A29 A(4,9,13) 121.6108 calculate D2E/DX2 analytically ! ! A30 A(8,9,13) 120.8308 calculate D2E/DX2 analytically ! ! A31 A(5,14,15) 123.5337 calculate D2E/DX2 analytically ! ! A32 A(5,14,16) 123.3999 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.0664 calculate D2E/DX2 analytically ! ! A34 A(6,17,18) 123.4 calculate D2E/DX2 analytically ! ! A35 A(6,17,19) 123.5335 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 113.0665 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 168.4603 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,9) 49.5273 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,10) -73.8225 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -46.3181 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,9) -165.2511 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,10) 71.399 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 63.1869 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,9) -55.7461 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,10) -179.0959 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,6) -168.5058 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,8) -49.5652 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,11) 73.7796 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,6) 46.2872 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,8) 165.2278 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,11) -71.4274 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,6) -63.197 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,8) 55.7436 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,11) 179.0884 calculate D2E/DX2 analytically ! ! D19 D(1,4,5,6) -51.9654 calculate D2E/DX2 analytically ! ! D20 D(1,4,5,14) 128.3874 calculate D2E/DX2 analytically ! ! D21 D(9,4,5,6) 37.2335 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,14) -142.4137 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,6) -165.0819 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 15.2709 calculate D2E/DX2 analytically ! ! D25 D(1,4,9,8) 48.5744 calculate D2E/DX2 analytically ! ! D26 D(1,4,9,13) -120.6461 calculate D2E/DX2 analytically ! ! D27 D(5,4,9,8) -38.4287 calculate D2E/DX2 analytically ! ! D28 D(5,4,9,13) 152.3509 calculate D2E/DX2 analytically ! ! D29 D(10,4,9,8) 164.7015 calculate D2E/DX2 analytically ! ! D30 D(10,4,9,13) -4.519 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,7) -0.0292 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,17) -179.6679 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,7) 179.6074 calculate D2E/DX2 analytically ! ! D34 D(14,5,6,17) -0.0313 calculate D2E/DX2 analytically ! ! D35 D(4,5,14,15) -0.4382 calculate D2E/DX2 analytically ! ! D36 D(4,5,14,16) 179.5153 calculate D2E/DX2 analytically ! ! D37 D(6,5,14,15) 179.9556 calculate D2E/DX2 analytically ! ! D38 D(6,5,14,16) -0.0909 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,1) 51.997 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,8) -37.1884 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,11) 165.1152 calculate D2E/DX2 analytically ! ! D42 D(17,6,7,1) -128.3538 calculate D2E/DX2 analytically ! ! D43 D(17,6,7,8) 142.4609 calculate D2E/DX2 analytically ! ! D44 D(17,6,7,11) -15.2356 calculate D2E/DX2 analytically ! ! D45 D(5,6,17,18) 0.0875 calculate D2E/DX2 analytically ! ! D46 D(5,6,17,19) -179.9567 calculate D2E/DX2 analytically ! ! D47 D(7,6,17,18) -179.521 calculate D2E/DX2 analytically ! ! D48 D(7,6,17,19) 0.4348 calculate D2E/DX2 analytically ! ! D49 D(1,7,8,9) -48.5632 calculate D2E/DX2 analytically ! ! D50 D(1,7,8,12) 120.659 calculate D2E/DX2 analytically ! ! D51 D(6,7,8,9) 38.4202 calculate D2E/DX2 analytically ! ! D52 D(6,7,8,12) -152.3575 calculate D2E/DX2 analytically ! ! D53 D(11,7,8,9) -164.696 calculate D2E/DX2 analytically ! ! D54 D(11,7,8,12) 4.5263 calculate D2E/DX2 analytically ! ! D55 D(7,8,9,4) -0.0036 calculate D2E/DX2 analytically ! ! D56 D(7,8,9,13) 169.3065 calculate D2E/DX2 analytically ! ! D57 D(12,8,9,4) -169.3155 calculate D2E/DX2 analytically ! ! D58 D(12,8,9,13) -0.0054 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 16 0 -2.211873 -0.010677 0.030686 2 8 0 -0.836934 0.390806 0.016210 3 8 0 -2.642934 -1.364536 0.173795 4 6 0 -3.457965 1.512643 1.171238 5 6 0 -4.655885 0.822244 0.630558 6 6 0 -4.622070 0.655212 -0.848816 7 6 0 -3.397807 1.214452 -1.475218 8 6 0 -2.857882 2.397006 -0.965499 9 6 0 -2.889683 2.554950 0.436046 10 1 0 -3.297087 1.446365 2.247955 11 1 0 -3.189023 0.911267 -2.501897 12 1 0 -2.283064 3.076233 -1.589666 13 1 0 -2.339928 3.358818 0.918634 14 6 0 -5.654716 0.409280 1.419970 15 1 0 -5.660509 0.539152 2.492329 16 1 0 -6.539686 -0.088393 1.048821 17 6 0 -5.586106 0.071084 -1.570493 18 1 0 -6.489164 -0.336387 -1.137994 19 1 0 -5.542882 -0.041309 -2.643969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432430 0.000000 3 O 1.428015 2.523430 0.000000 4 C 2.274667 3.076103 3.152353 0.000000 5 C 2.650811 3.892036 3.007094 1.484586 0.000000 6 C 2.650656 3.891713 3.007007 2.484139 1.489158 7 C 2.274891 3.075845 3.152818 2.663882 2.484126 8 C 2.684521 3.012113 3.936165 2.389109 2.874037 9 C 2.684434 3.012235 3.935992 1.396372 2.481848 10 H 2.866521 3.485289 3.554043 1.090686 2.202688 11 H 2.866842 3.484834 3.554831 3.731742 3.460041 12 H 3.487066 3.446977 4.791632 3.383459 3.954762 13 H 3.486883 3.447094 4.791313 2.173057 3.446861 14 C 3.736261 5.018158 3.710823 2.470828 1.338422 15 H 4.272597 5.424025 4.255042 2.746665 2.134385 16 H 4.446639 5.815264 4.192718 3.474954 2.133755 17 C 3.735761 5.017418 3.710230 3.758213 2.504831 18 H 4.446023 5.814525 4.191821 4.235520 2.798413 19 H 4.272041 5.423027 4.254459 4.617082 3.500716 6 7 8 9 10 6 C 0.000000 7 C 1.484570 0.000000 8 C 2.481899 1.396341 0.000000 9 C 2.874202 2.389153 1.410775 0.000000 10 H 3.459985 3.731749 3.379780 2.162858 0.000000 11 H 2.202695 1.090679 2.162774 3.379764 4.781120 12 H 3.446905 2.173012 1.086899 2.177897 4.290927 13 H 3.954939 3.383481 2.177916 1.086889 2.518079 14 C 2.504842 3.758199 4.178971 3.635576 2.705461 15 H 3.500725 4.617064 4.823165 3.996150 2.543329 16 H 2.798433 4.235514 4.877538 4.548107 3.782573 17 C 1.338428 2.470834 3.635813 4.179292 4.659566 18 H 2.133760 3.474954 4.548341 4.877878 4.983194 19 H 2.134387 2.746681 3.996482 4.823537 5.584594 11 12 13 14 15 11 H 0.000000 12 H 2.517937 0.000000 13 H 4.290863 2.524809 0.000000 14 C 4.659686 5.247722 4.465303 0.000000 15 H 5.584712 5.874232 4.631770 1.080209 0.000000 16 H 4.983358 5.924129 5.434904 1.081019 1.802909 17 C 2.705444 4.465577 5.248107 3.010308 4.090372 18 H 3.782566 5.435187 5.924561 2.792043 3.825242 19 H 2.543273 4.632174 5.874684 4.090372 5.170331 16 17 18 19 16 H 0.000000 17 C 2.792051 0.000000 18 H 2.201411 1.081019 0.000000 19 H 3.825249 1.080209 1.802909 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 16 0 -1.140880 -0.727742 -0.000702 2 8 0 -2.529959 -0.378007 -0.000091 3 8 0 -0.659947 -2.072335 -0.001907 4 6 0 0.023759 0.702961 -1.331421 5 6 0 1.257390 0.122029 -0.744334 6 6 0 1.257100 0.120703 0.744824 7 6 0 0.023552 0.701210 1.332461 8 6 0 -0.571355 1.798532 0.706570 9 6 0 -0.571303 1.799480 -0.704205 10 1 0 -0.154010 0.510568 -2.390183 11 1 0 -0.154479 0.507516 2.390935 12 1 0 -1.160790 2.521823 1.264033 13 1 0 -1.160745 2.523438 -1.260775 14 6 0 2.257031 -0.339781 -1.505137 15 1 0 2.238197 -0.330776 -2.585145 16 1 0 3.167384 -0.759841 -1.100897 17 6 0 2.256214 -0.343018 1.505169 18 1 0 3.166463 -0.762899 1.100512 19 1 0 2.236989 -0.335919 2.585183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558220 0.9999549 0.9241404 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -2.155951549505 -1.375233421697 -0.001327140900 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 O2 Shell 2 SP 6 bf 10 - 13 -4.780930143810 -0.714329497035 -0.000172605473 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 O3 Shell 3 SP 6 bf 14 - 17 -1.247119212032 -3.916145540812 -0.003604161434 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 C4 Shell 4 SP 6 bf 18 - 21 0.044898825122 1.328403862613 -2.516020187776 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 22 - 25 2.376122375648 0.230602141148 -1.406586840578 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 26 - 29 2.375575341101 0.228095100374 1.407512804394 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 C7 Shell 7 SP 6 bf 30 - 33 0.044506135656 1.325094997378 2.517985463859 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 -1.079704284103 3.398732612194 1.335223891229 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 C9 Shell 9 SP 6 bf 38 - 41 -1.079607031935 3.400524812798 -1.330753702627 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 H10 Shell 10 S 6 bf 42 - 42 -0.291036933176 0.964833548131 -4.516792016550 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 H11 Shell 11 S 6 bf 43 - 43 -0.291922722184 0.959066624415 4.518213021620 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 H12 Shell 12 S 6 bf 44 - 44 -2.193575698192 4.765555502729 2.388676182249 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 45 - 45 -2.193490102878 4.768606583642 -2.382520071937 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 C14 Shell 14 SP 6 bf 46 - 49 4.265171360285 -0.642093168422 -2.844297548084 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 4.229578782175 -0.625075283133 -4.885216121790 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 5.985488808945 -1.435890843497 -2.080393329879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 4.263625908220 -0.648209775423 2.844357009974 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 5.983748212285 -1.441670281021 2.079667023160 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 4.227297511886 -0.634794297307 4.885288360437 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0966425632 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: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\TSOPT_afterfreeze_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.177621748852E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0005 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.63D-01 Max=4.77D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.23D-02 Max=8.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.57D-02 Max=1.56D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.80D-03 Max=6.81D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.28D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.80D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.11D-04 Max=7.95D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.06D-05 Max=2.60D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.08D-06 Max=4.36D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.79D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=9.31D-08 Max=8.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=2.01D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=3.03D-09 Max=2.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 105.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18648 -1.11998 -1.08965 -1.02232 -0.99769 Alpha occ. eigenvalues -- -0.90485 -0.86409 -0.77738 -0.73792 -0.72958 Alpha occ. eigenvalues -- -0.64406 -0.61733 -0.61377 -0.57274 -0.55438 Alpha occ. eigenvalues -- -0.55148 -0.53567 -0.53544 -0.52058 -0.50464 Alpha occ. eigenvalues -- -0.47124 -0.46589 -0.44390 -0.43752 -0.43594 Alpha occ. eigenvalues -- -0.41189 -0.39882 -0.34016 -0.33087 Alpha virt. eigenvalues -- -0.05051 -0.01419 0.00737 0.03210 0.05599 Alpha virt. eigenvalues -- 0.06690 0.09503 0.12220 0.12741 0.14147 Alpha virt. eigenvalues -- 0.15097 0.15808 0.17686 0.18753 0.19671 Alpha virt. eigenvalues -- 0.19895 0.20378 0.20620 0.20846 0.20961 Alpha virt. eigenvalues -- 0.21634 0.21795 0.22899 0.27941 0.28036 Alpha virt. eigenvalues -- 0.28702 0.29232 0.32707 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18648 -1.11998 -1.08965 -1.02232 -0.99769 1 1 S 1S 0.62810 -0.07736 0.00827 -0.00781 -0.00001 2 1PX -0.12448 0.11194 -0.35010 -0.08604 0.00003 3 1PY -0.14044 0.16591 0.30973 0.01992 -0.00007 4 1PZ -0.00009 0.00012 0.00033 0.00006 0.06985 5 1D 0 -0.06163 0.01900 -0.00064 -0.00264 0.00001 6 1D+1 -0.00007 0.00003 -0.00001 -0.00001 0.00625 7 1D-1 0.00010 -0.00003 -0.00008 -0.00002 0.00638 8 1D+2 0.00415 0.00173 0.09210 0.02938 0.00000 9 1D-2 -0.05949 0.02985 0.00810 -0.00291 -0.00001 10 2 O 1S 0.41209 -0.13347 0.57725 0.17152 -0.00005 11 1PX 0.24162 -0.04706 0.18959 0.03852 -0.00001 12 1PY -0.08226 0.04798 -0.01691 -0.01956 -0.00001 13 1PZ -0.00012 0.00005 -0.00006 -0.00002 0.01570 14 3 O 1S 0.42083 -0.19664 -0.56241 -0.11004 0.00003 15 1PX -0.10706 0.05574 0.03067 0.00360 0.00000 16 1PY 0.23455 -0.06415 -0.17916 -0.03011 -0.00001 17 1PZ 0.00022 -0.00006 -0.00015 -0.00002 0.01696 18 4 C 1S 0.11677 0.33792 -0.00255 -0.09215 -0.35439 19 1PX -0.01461 0.02887 -0.04350 0.12155 -0.06300 20 1PY -0.01356 0.03844 0.03315 -0.11480 0.00747 21 1PZ 0.04906 0.11540 0.00242 -0.04392 0.01568 22 5 C 1S 0.09110 0.34482 -0.10449 0.33238 -0.31577 23 1PX -0.03977 -0.06125 -0.00824 0.14933 -0.00499 24 1PY 0.00502 0.03735 0.01996 -0.07835 0.00073 25 1PZ 0.01789 0.04871 -0.01472 0.01427 0.20994 26 6 C 1S 0.09110 0.34480 -0.10447 0.33243 0.31576 27 1PX -0.03977 -0.06122 -0.00825 0.14931 0.00488 28 1PY 0.00505 0.03744 0.01994 -0.07836 -0.00110 29 1PZ -0.01789 -0.04868 0.01476 -0.01432 0.20992 30 7 C 1S 0.11675 0.33790 -0.00249 -0.09209 0.35443 31 1PX -0.01460 0.02887 -0.04350 0.12154 0.06296 32 1PY -0.01349 0.03858 0.03314 -0.11490 -0.00752 33 1PZ -0.04908 -0.11535 -0.00239 0.04379 0.01566 34 8 C 1S 0.09856 0.33994 0.06667 -0.33023 0.14770 35 1PX 0.01036 0.05769 -0.01453 0.00662 0.03958 36 1PY -0.04597 -0.10016 -0.00977 0.02533 -0.06494 37 1PZ -0.02173 -0.06856 -0.01723 0.07589 0.10452 38 9 C 1S 0.09856 0.33993 0.06665 -0.33023 -0.14765 39 1PX 0.01036 0.05769 -0.01453 0.00662 -0.03960 40 1PY -0.04600 -0.10025 -0.00978 0.02544 0.06479 41 1PZ 0.02167 0.06844 0.01723 -0.07585 0.10461 42 10 H 1S 0.03628 0.10011 -0.00231 -0.01846 -0.16692 43 11 H 1S 0.03627 0.10011 -0.00228 -0.01844 0.16693 44 12 H 1S 0.02550 0.09627 0.02634 -0.12446 0.06229 45 13 H 1S 0.02550 0.09627 0.02633 -0.12446 -0.06227 46 14 C 1S 0.02402 0.14264 -0.06699 0.34085 -0.32959 47 1PX -0.01770 -0.06698 0.02292 -0.06618 0.10263 48 1PY 0.00566 0.03283 -0.00640 0.02881 -0.04785 49 1PZ 0.01100 0.05260 -0.02270 0.08994 -0.01667 50 15 H 1S 0.00781 0.04628 -0.02116 0.11594 -0.14661 51 16 H 1S 0.00672 0.04787 -0.02607 0.14729 -0.10054 52 17 C 1S 0.02403 0.14262 -0.06699 0.34090 0.32955 53 1PX -0.01770 -0.06694 0.02291 -0.06615 -0.10259 54 1PY 0.00569 0.03295 -0.00645 0.02902 0.04794 55 1PZ -0.01100 -0.05257 0.02270 -0.08991 -0.01662 56 18 H 1S 0.00672 0.04787 -0.02607 0.14731 0.10052 57 19 H 1S 0.00781 0.04628 -0.02115 0.11596 0.14659 6 7 8 9 10 O O O O O Eigenvalues -- -0.90485 -0.86409 -0.77738 -0.73792 -0.72958 1 1 S 1S -0.00004 -0.10136 -0.06787 0.49699 0.00003 2 1PX -0.00002 -0.07314 -0.01257 0.07363 0.00000 3 1PY -0.00010 -0.07594 -0.02615 0.08702 -0.00004 4 1PZ 0.06801 -0.00006 0.00001 0.00004 0.06076 5 1D 0 0.00001 -0.00777 -0.00959 0.01132 0.00000 6 1D+1 0.00366 -0.00001 0.00000 0.00001 0.00731 7 1D-1 0.00852 0.00002 0.00001 -0.00002 0.00035 8 1D+2 0.00000 -0.01078 0.00665 -0.00195 -0.00001 9 1D-2 -0.00001 -0.01379 -0.00375 0.00755 0.00000 10 2 O 1S 0.00001 0.05027 0.08243 -0.48603 -0.00005 11 1PX 0.00000 -0.02125 -0.02888 0.27171 0.00003 12 1PY -0.00002 -0.01003 -0.00181 -0.03516 -0.00002 13 1PZ 0.02023 -0.00001 0.00001 -0.00010 0.01958 14 3 O 1S 0.00007 0.12837 0.04482 -0.47466 -0.00001 15 1PX -0.00001 -0.02354 0.00955 -0.06326 -0.00001 16 1PY -0.00002 -0.02572 -0.01968 0.26194 -0.00002 17 1PZ 0.01539 -0.00002 0.00000 0.00022 0.02991 18 4 C 1S -0.31690 -0.20445 -0.26493 -0.10822 -0.13752 19 1PX 0.11287 -0.09029 0.07700 -0.08523 -0.19289 20 1PY -0.12129 0.12464 0.00252 -0.06963 0.21763 21 1PZ 0.00368 -0.01537 0.19797 0.08152 0.02278 22 5 C 1S 0.11971 -0.12157 0.23373 -0.04584 -0.19051 23 1PX 0.15563 0.23553 0.02921 0.02090 0.15524 24 1PY -0.08005 -0.08169 0.00018 -0.06963 -0.04927 25 1PZ -0.08327 -0.07995 0.30640 0.04335 0.10140 26 6 C 1S -0.11972 -0.12154 0.23372 -0.04584 0.19050 27 1PX -0.15549 0.23550 0.02932 0.02088 -0.15524 28 1PY 0.08030 -0.08194 0.00070 -0.06958 0.04925 29 1PZ -0.08318 0.07991 -0.30639 -0.04347 0.10147 30 7 C 1S 0.31686 -0.20449 -0.26492 -0.10822 0.13753 31 1PX -0.11286 -0.09026 0.07704 -0.08522 0.19287 32 1PY 0.12135 0.12458 0.00276 -0.06943 -0.21770 33 1PZ 0.00382 0.01553 -0.19795 -0.08163 0.02252 34 8 C 1S 0.27867 0.30978 0.07923 -0.00742 -0.26457 35 1PX 0.02588 -0.09770 -0.02880 -0.06321 0.05933 36 1PY -0.07679 0.14641 0.10975 -0.00862 -0.05429 37 1PZ 0.18825 -0.12961 -0.18139 -0.07146 -0.16931 38 9 C 1S -0.27861 0.30985 0.07926 -0.00750 0.26458 39 1PX -0.02591 -0.09771 -0.02883 -0.06322 -0.05933 40 1PY 0.07658 0.14621 0.10951 -0.00873 0.05449 41 1PZ 0.18835 0.12975 0.18151 0.07149 -0.16924 42 10 H 1S -0.14249 -0.08510 -0.24371 -0.08269 -0.08067 43 11 H 1S 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0.99757 42 10 H 1S 0.00000 0.83795 43 11 H 1S 0.00000 0.00000 0.83794 44 12 H 1S 0.00000 0.00000 0.00000 0.83952 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.83951 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12151 47 1PX 0.00000 1.07048 48 1PY 0.00000 0.00000 1.03790 49 1PZ 0.00000 0.00000 0.00000 1.11498 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83988 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 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0.97146 25 1PZ 0.95141 26 6 C 1S 1.09045 27 1PX 0.94759 28 1PY 0.97148 29 1PZ 0.95140 30 7 C 1S 1.12751 31 1PX 1.01090 32 1PY 1.01586 33 1PZ 1.08737 34 8 C 1S 1.10994 35 1PX 1.02878 36 1PY 1.00757 37 1PZ 0.99765 38 9 C 1S 1.10994 39 1PX 1.02885 40 1PY 1.00770 41 1PZ 0.99757 42 10 H 1S 0.83795 43 11 H 1S 0.83794 44 12 H 1S 0.83952 45 13 H 1S 0.83951 46 14 C 1S 1.12151 47 1PX 1.07048 48 1PY 1.03790 49 1PZ 1.11498 50 15 H 1S 0.83988 51 16 H 1S 0.83612 52 17 C 1S 1.12151 53 1PX 1.07049 54 1PY 1.03783 55 1PZ 1.11503 56 18 H 1S 0.83612 57 19 H 1S 0.83988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.548533 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.686384 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.675404 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.241562 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.960899 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.960915 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.241632 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.143936 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.144062 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.837946 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.837940 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839518 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.839509 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.344875 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839884 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836122 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.344872 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836122 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839884 Mulliken charges: 1 1 S 1.451467 2 O -0.686384 3 O -0.675404 4 C -0.241562 5 C 0.039101 6 C 0.039085 7 C -0.241632 8 C -0.143936 9 C -0.144062 10 H 0.162054 11 H 0.162060 12 H 0.160482 13 H 0.160491 14 C -0.344875 15 H 0.160116 16 H 0.163878 17 C -0.344872 18 H 0.163878 19 H 0.160116 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.451467 2 O -0.686384 3 O -0.675404 4 C -0.079507 5 C 0.039101 6 C 0.039085 7 C -0.079572 8 C 0.016545 9 C 0.016429 14 C -0.020881 17 C -0.020878 APT charges: 1 1 S 1.734180 2 O -0.916893 3 O -0.874591 4 C -0.093425 5 C 0.035738 6 C 0.035766 7 C -0.093677 8 C -0.224443 9 C -0.224856 10 H 0.170203 11 H 0.170219 12 H 0.179876 13 H 0.179887 14 C -0.425091 15 H 0.214592 16 H 0.171514 17 C -0.425089 18 H 0.171519 19 H 0.214594 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.734180 2 O -0.916893 3 O -0.874591 4 C 0.076778 5 C 0.035738 6 C 0.035766 7 C 0.076542 8 C -0.044567 9 C -0.044969 14 C -0.038986 17 C -0.038976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0467 Y= 1.8348 Z= 0.0014 Tot= 2.7487 N-N= 3.470966425632D+02 E-N=-6.220147223925D+02 KE=-3.451052504296D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.186481 -0.936714 2 O -1.119978 -1.094125 3 O -1.089652 -0.877675 4 O -1.022316 -1.011796 5 O -0.997694 -1.002555 6 O -0.904854 -0.908447 7 O -0.864093 -0.863568 8 O -0.777378 -0.774024 9 O -0.737920 -0.626054 10 O -0.729580 -0.733719 11 O -0.644060 -0.627468 12 O -0.617328 -0.617730 13 O -0.613765 -0.577958 14 O -0.572743 -0.484889 15 O -0.554376 -0.415051 16 O -0.551483 -0.451069 17 O -0.535667 -0.520511 18 O -0.535445 -0.432084 19 O -0.520580 -0.528234 20 O -0.504636 -0.478535 21 O -0.471239 -0.405197 22 O -0.465888 -0.452445 23 O -0.443897 -0.422671 24 O -0.437523 -0.272600 25 O -0.435942 -0.314803 26 O -0.411889 -0.377112 27 O -0.398819 -0.399593 28 O -0.340161 -0.293596 29 O -0.330870 -0.355042 30 V -0.050510 -0.282275 31 V -0.014187 -0.177836 32 V 0.007366 -0.278220 33 V 0.032103 -0.242920 34 V 0.055985 -0.093528 35 V 0.066900 -0.244239 36 V 0.095032 -0.055708 37 V 0.122202 -0.216884 38 V 0.127415 -0.223671 39 V 0.141470 -0.235551 40 V 0.150975 -0.183119 41 V 0.158079 -0.210099 42 V 0.176862 -0.241722 43 V 0.187529 -0.242368 44 V 0.196711 -0.182546 45 V 0.198945 -0.214068 46 V 0.203784 -0.241560 47 V 0.206201 -0.247301 48 V 0.208458 -0.229829 49 V 0.209609 -0.229033 50 V 0.216337 -0.222805 51 V 0.217948 -0.265254 52 V 0.228987 -0.250593 53 V 0.279406 -0.094772 54 V 0.280359 -0.129488 55 V 0.287023 -0.115139 56 V 0.292320 -0.087336 57 V 0.327071 -0.036839 Total kinetic energy from orbitals=-3.451052504296D+01 Exact polarizability: 109.703 -19.587 98.897 -0.019 -0.023 109.283 Approx polarizability: 85.484 -25.537 89.797 -0.025 -0.005 83.431 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 --- -537.7039 -1.8429 -1.3586 -0.4416 -0.0053 0.3355 Low frequencies --- 0.4197 69.6009 90.0064 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 26.0641783 22.9905626 50.4588777 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 -- -537.7039 69.6009 90.0064 Red. masses -- 7.5299 3.6385 11.0314 Frc consts -- 1.2827 0.0104 0.0527 IR Inten -- 4.4257 0.4487 0.0113 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 0.18 0.00 0.00 0.00 0.04 0.00 0.00 0.00 2 8 0.06 -0.02 0.00 0.00 0.00 0.06 0.00 0.00 0.52 3 8 -0.02 0.08 0.00 0.00 0.00 0.10 0.00 0.00 -0.57 4 6 -0.23 -0.35 0.17 -0.02 -0.07 -0.03 0.01 -0.12 -0.01 5 6 0.02 0.00 0.00 0.03 0.04 -0.02 0.02 -0.04 0.05 6 6 0.02 0.00 0.00 -0.03 -0.04 -0.02 -0.02 0.04 0.05 7 6 -0.23 -0.35 -0.17 0.02 0.07 -0.03 -0.01 0.12 -0.01 8 6 -0.02 0.04 -0.09 0.02 0.04 -0.08 0.00 0.06 -0.12 9 6 -0.02 0.04 0.09 -0.02 -0.04 -0.08 0.00 -0.06 -0.12 10 1 -0.22 -0.23 0.14 -0.04 -0.14 -0.01 0.04 -0.20 0.00 11 1 -0.22 -0.23 -0.14 0.04 0.14 -0.01 -0.04 0.20 0.00 12 1 0.30 0.16 0.09 0.05 0.08 -0.11 -0.02 0.10 -0.18 13 1 0.30 0.16 -0.09 -0.05 -0.08 -0.11 0.02 -0.10 -0.18 14 6 0.01 0.02 -0.01 0.13 0.27 -0.02 0.06 -0.04 0.11 15 1 -0.02 -0.01 -0.01 0.17 0.34 -0.02 0.09 -0.11 0.11 16 1 0.04 0.08 -0.02 0.19 0.40 -0.01 0.07 0.03 0.16 17 6 0.01 0.02 0.01 -0.13 -0.27 -0.02 -0.06 0.04 0.11 18 1 0.04 0.08 0.02 -0.19 -0.40 -0.01 -0.07 -0.03 0.16 19 1 -0.02 -0.01 0.01 -0.17 -0.34 -0.02 -0.09 0.11 0.11 4 5 6 A A A Frequencies -- 119.1936 165.1842 195.1429 Red. masses -- 6.0399 5.3055 8.0464 Frc consts -- 0.0506 0.0853 0.1805 IR Inten -- 2.9395 10.7442 5.0841 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.05 0.00 0.00 0.00 -0.02 0.23 -0.05 0.00 2 8 0.00 -0.21 0.00 0.00 0.00 0.26 0.31 0.29 0.00 3 8 0.33 0.14 0.00 0.00 0.00 0.16 -0.11 -0.18 0.00 4 6 -0.03 0.10 0.00 0.18 0.22 -0.13 -0.03 0.07 0.00 5 6 -0.07 0.00 0.00 0.06 0.05 -0.07 -0.02 0.10 0.00 6 6 -0.07 0.00 0.00 -0.06 -0.05 -0.07 -0.02 0.10 0.00 7 6 -0.03 0.10 0.00 -0.18 -0.22 -0.13 -0.03 0.07 0.00 8 6 0.01 0.12 0.00 -0.09 -0.10 -0.04 -0.20 -0.02 0.00 9 6 0.01 0.12 0.00 0.09 0.10 -0.04 -0.20 -0.02 0.00 10 1 -0.04 0.12 0.00 0.25 0.33 -0.16 0.01 0.10 -0.02 11 1 -0.04 0.12 0.00 -0.25 -0.33 -0.16 0.01 0.10 0.02 12 1 0.05 0.15 0.00 -0.15 -0.18 0.00 -0.32 -0.11 0.00 13 1 0.05 0.15 0.00 0.15 0.18 0.00 -0.32 -0.11 0.00 14 6 -0.17 -0.20 -0.01 0.07 -0.03 -0.01 -0.13 -0.12 0.00 15 1 -0.20 -0.25 -0.01 0.18 0.05 -0.01 -0.17 -0.21 -0.01 16 1 -0.23 -0.34 -0.01 -0.02 -0.17 0.06 -0.17 -0.21 -0.01 17 6 -0.17 -0.20 0.01 -0.07 0.03 -0.01 -0.13 -0.12 0.00 18 1 -0.23 -0.34 0.01 0.02 0.17 0.06 -0.17 -0.21 0.01 19 1 -0.20 -0.25 0.01 -0.18 -0.05 -0.01 -0.17 -0.21 0.00 7 8 9 A A A Frequencies -- 262.0642 280.1214 317.1869 Red. masses -- 4.9316 18.3945 3.3700 Frc consts -- 0.1996 0.8504 0.1998 IR Inten -- 4.5559 99.1883 12.3433 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.11 0.00 0.00 0.00 0.62 0.03 0.02 0.00 2 8 -0.06 0.12 0.00 0.00 0.00 -0.34 -0.03 -0.15 0.00 3 8 0.15 0.20 0.00 0.00 0.00 -0.35 -0.15 -0.05 0.00 4 6 0.05 -0.05 -0.02 0.15 0.15 -0.12 -0.01 0.04 0.01 5 6 0.07 0.01 0.00 0.05 0.03 -0.12 0.00 0.09 0.00 6 6 0.07 0.01 0.00 -0.05 -0.03 -0.12 0.00 0.09 0.00 7 6 0.05 -0.05 0.02 -0.15 -0.15 -0.12 -0.01 0.04 -0.01 8 6 -0.19 -0.19 0.00 -0.02 0.00 -0.06 -0.02 0.06 -0.01 9 6 -0.19 -0.19 0.00 0.02 0.00 -0.06 -0.02 0.06 0.01 10 1 0.13 -0.03 -0.04 0.11 0.12 -0.10 -0.01 0.04 0.01 11 1 0.13 -0.03 0.04 -0.11 -0.12 -0.10 -0.01 0.04 -0.01 12 1 -0.37 -0.32 -0.01 0.05 0.02 -0.04 0.01 0.07 0.01 13 1 -0.37 -0.32 0.00 -0.05 -0.02 -0.04 0.01 0.07 -0.01 14 6 0.09 -0.08 0.08 0.09 -0.02 -0.05 0.09 -0.07 0.22 15 1 0.15 -0.17 0.08 0.18 0.05 -0.05 0.29 -0.24 0.22 16 1 0.06 -0.07 0.16 0.00 -0.14 0.01 0.00 -0.05 0.45 17 6 0.09 -0.08 -0.08 -0.09 0.02 -0.05 0.09 -0.07 -0.22 18 1 0.06 -0.07 -0.16 0.00 0.14 0.01 0.00 -0.05 -0.45 19 1 0.15 -0.17 -0.08 -0.18 -0.05 -0.05 0.29 -0.24 -0.22 10 11 12 A A A Frequencies -- 333.7850 399.2038 437.3015 Red. masses -- 4.8601 2.4730 3.4109 Frc consts -- 0.3190 0.2322 0.3843 IR Inten -- 19.1430 0.0270 56.0771 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.08 0.00 0.00 0.00 0.02 -0.10 -0.11 0.00 2 8 0.09 0.22 0.00 0.00 0.00 0.00 -0.04 0.11 0.00 3 8 0.20 0.00 0.00 0.00 0.00 -0.01 0.10 -0.03 0.00 4 6 -0.10 -0.03 -0.05 0.07 -0.03 0.03 -0.04 -0.06 0.04 5 6 -0.19 -0.12 0.00 0.00 -0.03 0.13 0.09 0.20 0.00 6 6 -0.19 -0.12 0.00 0.00 0.03 0.13 0.09 0.20 0.00 7 6 -0.10 -0.03 0.05 -0.07 0.03 0.03 -0.04 -0.06 -0.04 8 6 0.07 0.02 0.01 -0.13 -0.05 -0.08 0.06 0.03 0.00 9 6 0.07 0.02 -0.01 0.13 0.05 -0.08 0.06 0.03 0.00 10 1 -0.14 -0.02 -0.04 0.14 -0.06 0.02 -0.12 -0.17 0.08 11 1 -0.14 -0.02 0.04 -0.14 0.06 0.02 -0.12 -0.17 -0.08 12 1 0.15 0.12 -0.02 -0.35 -0.16 -0.16 0.12 0.06 0.01 13 1 0.15 0.12 0.02 0.35 0.16 -0.16 0.12 0.06 -0.01 14 6 0.02 0.06 0.17 -0.10 0.06 -0.06 -0.02 -0.05 0.01 15 1 0.30 0.16 0.17 -0.35 0.13 -0.06 -0.21 -0.51 0.01 16 1 -0.04 0.10 0.37 0.00 0.07 -0.30 0.09 0.19 0.03 17 6 0.02 0.06 -0.17 0.10 -0.06 -0.06 -0.02 -0.05 -0.01 18 1 -0.04 0.10 -0.37 0.00 -0.07 -0.30 0.09 0.19 -0.02 19 1 0.30 0.16 -0.17 0.35 -0.13 -0.06 -0.21 -0.50 -0.01 13 14 15 A A A Frequencies -- 453.0440 500.8912 542.6925 Red. masses -- 3.0392 3.3351 2.7149 Frc consts -- 0.3675 0.4930 0.4711 IR Inten -- 1.0333 2.9195 32.3269 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 -0.06 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.05 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.03 0.00 4 6 0.04 0.08 -0.05 0.15 -0.05 0.08 0.00 0.03 0.17 5 6 -0.02 0.10 0.12 0.16 -0.02 0.01 0.07 -0.04 0.01 6 6 0.02 -0.10 0.12 -0.16 0.02 0.01 0.07 -0.04 -0.01 7 6 -0.04 -0.08 -0.05 -0.15 0.05 0.08 0.00 0.03 -0.17 8 6 0.16 0.03 -0.10 0.02 0.14 0.08 -0.09 0.12 -0.02 9 6 -0.16 -0.03 -0.10 -0.02 -0.14 0.08 -0.09 0.12 0.02 10 1 0.16 -0.01 -0.05 0.15 -0.03 0.07 -0.03 0.00 0.17 11 1 -0.16 0.01 -0.05 -0.15 0.03 0.07 -0.03 0.00 -0.17 12 1 0.43 0.20 -0.03 0.21 0.34 0.00 -0.07 0.04 0.09 13 1 -0.43 -0.20 -0.03 -0.21 -0.34 0.00 -0.07 0.04 -0.09 14 6 -0.12 0.04 0.05 0.07 -0.04 -0.12 0.07 -0.03 -0.02 15 1 -0.15 0.23 0.05 -0.08 0.14 -0.12 0.24 0.37 -0.02 16 1 -0.19 -0.21 -0.05 0.08 -0.21 -0.33 -0.11 -0.42 -0.03 17 6 0.12 -0.04 0.05 -0.07 0.04 -0.12 0.07 -0.03 0.02 18 1 0.19 0.21 -0.05 -0.08 0.21 -0.33 -0.11 -0.42 0.03 19 1 0.15 -0.23 0.05 0.08 -0.14 -0.12 0.24 0.37 0.02 16 17 18 A A A Frequencies -- 593.1652 612.1904 708.3605 Red. masses -- 1.1507 1.6219 3.2784 Frc consts -- 0.2385 0.3581 0.9692 IR Inten -- 1.3810 2.1796 0.0070 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.04 0.04 -0.02 0.01 0.04 0.07 -0.03 -0.01 0.07 5 6 -0.01 -0.03 0.01 -0.01 -0.11 0.00 0.15 0.25 -0.01 6 6 0.01 0.03 0.01 -0.01 -0.11 0.00 -0.15 -0.25 -0.01 7 6 -0.04 -0.04 -0.02 0.01 0.04 -0.07 0.03 0.01 0.07 8 6 0.03 0.02 0.01 -0.06 0.06 0.00 0.01 -0.08 -0.05 9 6 -0.03 -0.02 0.01 -0.06 0.06 0.00 -0.01 0.08 -0.05 10 1 0.10 0.11 -0.05 0.07 0.14 0.04 -0.19 -0.28 0.15 11 1 -0.10 -0.11 -0.05 0.07 0.14 -0.04 0.19 0.28 0.15 12 1 0.10 0.07 0.03 -0.04 0.03 0.05 -0.02 -0.10 -0.04 13 1 -0.10 -0.07 0.03 -0.04 0.03 -0.05 0.02 0.10 -0.04 14 6 -0.01 0.01 0.00 0.04 -0.01 -0.01 0.02 -0.04 -0.02 15 1 -0.22 -0.39 0.00 -0.13 -0.38 -0.01 -0.17 -0.45 -0.02 16 1 0.21 0.45 -0.02 0.26 0.46 -0.02 0.07 0.08 -0.02 17 6 0.01 -0.01 0.00 0.04 -0.01 0.01 -0.02 0.04 -0.02 18 1 -0.21 -0.45 -0.02 0.26 0.46 0.02 -0.07 -0.08 -0.02 19 1 0.22 0.39 0.00 -0.13 -0.38 0.01 0.17 0.45 -0.02 19 20 21 A A A Frequencies -- 788.8230 817.9043 847.5805 Red. masses -- 1.1416 4.7580 2.8296 Frc consts -- 0.4185 1.8754 1.1977 IR Inten -- 37.5122 2.1353 2.0539 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.01 0.02 0.01 0.00 -0.10 -0.16 0.09 -0.04 0.13 5 6 -0.01 -0.02 -0.01 -0.02 0.20 -0.01 -0.03 0.01 0.15 6 6 -0.01 -0.02 0.01 0.02 -0.20 -0.01 -0.03 0.01 -0.15 7 6 -0.01 0.02 -0.01 0.00 0.10 -0.16 0.09 -0.04 -0.13 8 6 0.06 0.04 0.02 -0.14 0.21 0.14 0.05 -0.02 -0.01 9 6 0.06 0.04 -0.02 0.14 -0.21 0.14 0.05 -0.02 0.01 10 1 -0.32 -0.32 0.12 0.15 0.19 -0.23 0.31 -0.01 0.08 11 1 -0.32 -0.32 -0.13 -0.15 -0.18 -0.23 0.31 -0.01 -0.08 12 1 -0.43 -0.28 -0.07 -0.30 0.16 -0.01 -0.12 -0.22 0.07 13 1 -0.43 -0.28 0.07 0.30 -0.16 -0.01 -0.12 -0.22 -0.07 14 6 0.00 0.00 0.00 -0.10 0.04 0.03 -0.09 0.04 0.14 15 1 0.01 -0.02 -0.01 -0.02 -0.14 0.04 -0.42 0.20 0.14 16 1 0.02 0.05 0.01 -0.20 -0.02 0.21 -0.01 0.02 -0.12 17 6 0.00 0.00 0.00 0.10 -0.04 0.03 -0.09 0.04 -0.14 18 1 0.02 0.05 -0.01 0.20 0.02 0.21 -0.01 0.02 0.12 19 1 0.01 -0.02 0.01 0.02 0.14 0.04 -0.42 0.20 -0.14 22 23 24 A A A Frequencies -- 924.4061 930.0507 942.1565 Red. masses -- 1.4333 1.3008 1.5603 Frc consts -- 0.7217 0.6630 0.8160 IR Inten -- 0.3148 0.0718 2.5001 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 4 6 -0.06 -0.03 0.02 -0.02 -0.04 0.04 -0.03 0.02 -0.11 5 6 0.03 0.01 0.00 -0.01 0.02 -0.03 0.02 -0.01 0.02 6 6 -0.03 -0.01 0.00 -0.01 0.02 0.03 -0.02 0.01 0.02 7 6 0.06 0.04 0.02 -0.02 -0.04 -0.04 0.03 -0.02 -0.11 8 6 0.11 0.02 -0.02 0.06 0.01 -0.02 0.01 0.02 0.04 9 6 -0.11 -0.02 -0.02 0.06 0.01 0.02 -0.01 -0.02 0.04 10 1 0.35 0.36 -0.12 0.28 0.36 -0.10 -0.28 -0.15 -0.02 11 1 -0.35 -0.36 -0.12 0.28 0.36 0.10 0.28 0.15 -0.02 12 1 -0.32 -0.30 -0.03 -0.25 -0.23 -0.03 -0.06 -0.13 0.15 13 1 0.32 0.30 -0.03 -0.25 -0.23 0.03 0.06 0.13 0.15 14 6 0.03 -0.01 0.00 -0.03 0.02 -0.05 0.06 -0.03 0.07 15 1 -0.05 0.00 0.00 0.24 -0.12 -0.04 -0.35 0.16 0.05 16 1 0.05 -0.07 -0.10 -0.14 0.02 0.24 0.19 -0.09 -0.37 17 6 -0.03 0.01 0.00 -0.03 0.02 0.05 -0.06 0.03 0.07 18 1 -0.04 0.07 -0.10 -0.14 0.02 -0.24 -0.19 0.09 -0.37 19 1 0.05 0.00 0.00 0.24 -0.12 0.04 0.35 -0.16 0.05 25 26 27 A A A Frequencies -- 963.2470 983.3991 1000.3126 Red. masses -- 1.6434 1.5666 10.5879 Frc consts -- 0.8984 0.8926 6.2421 IR Inten -- 8.7676 2.0778 205.5482 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.16 -0.16 0.00 2 8 0.05 -0.02 0.00 0.00 0.00 0.00 0.50 -0.15 0.00 3 8 -0.02 0.05 0.00 0.00 0.00 0.00 -0.19 0.46 0.00 4 6 0.09 0.02 0.06 -0.08 -0.05 0.01 -0.09 -0.03 0.00 5 6 -0.02 0.00 0.01 0.01 0.02 -0.01 0.02 0.02 -0.02 6 6 -0.02 0.00 -0.01 -0.01 -0.02 -0.01 0.02 0.02 0.02 7 6 0.09 0.02 -0.06 0.08 0.05 0.01 -0.09 -0.03 0.00 8 6 -0.03 -0.04 0.01 -0.09 -0.07 -0.02 0.03 0.01 0.00 9 6 -0.03 -0.04 -0.01 0.09 0.07 -0.02 0.03 0.01 0.00 10 1 -0.06 -0.32 0.15 0.22 0.35 -0.12 0.10 0.33 -0.09 11 1 -0.06 -0.32 -0.15 -0.22 -0.35 -0.12 0.10 0.33 0.09 12 1 0.23 0.07 0.12 0.40 0.26 0.06 -0.13 -0.06 -0.08 13 1 0.23 0.07 -0.12 -0.40 -0.26 0.06 -0.13 -0.06 0.08 14 6 -0.08 0.03 -0.05 0.03 0.00 0.03 0.05 -0.02 0.01 15 1 0.29 -0.11 -0.03 -0.15 0.02 0.02 -0.08 0.06 0.00 16 1 -0.17 0.14 0.36 0.05 -0.09 -0.15 0.09 -0.07 -0.17 17 6 -0.08 0.03 0.05 -0.03 0.00 0.03 0.05 -0.02 -0.01 18 1 -0.17 0.14 -0.36 -0.05 0.09 -0.15 0.09 -0.07 0.17 19 1 0.29 -0.11 0.03 0.15 -0.02 0.02 -0.08 0.06 0.00 28 29 30 A A A Frequencies -- 1029.5183 1036.2814 1139.4132 Red. masses -- 1.3833 1.3542 1.3964 Frc consts -- 0.8638 0.8568 1.0682 IR Inten -- 0.0522 139.7617 16.4565 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.07 5 6 -0.02 -0.04 0.00 0.01 0.03 0.00 0.05 -0.02 0.07 6 6 0.02 0.04 0.00 0.01 0.03 0.00 -0.05 0.02 0.07 7 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 -0.07 8 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 10 1 -0.04 -0.03 0.01 0.03 0.03 -0.02 0.25 -0.25 -0.06 11 1 0.04 0.03 0.02 0.03 0.03 0.02 -0.25 0.25 -0.06 12 1 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.16 -0.24 0.46 13 1 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.16 0.24 0.47 14 6 0.05 0.11 0.00 -0.05 -0.11 0.00 -0.01 0.00 -0.05 15 1 -0.19 -0.45 0.00 0.20 0.45 0.00 0.19 -0.09 -0.04 16 1 -0.21 -0.44 0.01 0.21 0.44 -0.01 -0.04 0.01 0.09 17 6 -0.05 -0.11 0.00 -0.05 -0.11 0.00 0.01 0.00 -0.05 18 1 0.21 0.44 0.01 0.21 0.44 0.01 0.04 -0.01 0.09 19 1 0.19 0.45 0.00 0.20 0.45 0.00 -0.19 0.09 -0.04 31 32 33 A A A Frequencies -- 1143.1994 1168.3953 1203.3969 Red. masses -- 1.5122 1.0858 18.6950 Frc consts -- 1.1644 0.8733 15.9512 IR Inten -- 5.0050 1.9282 228.4239 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.00 0.00 0.00 0.00 -0.37 0.35 0.00 2 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.53 -0.13 0.00 3 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.20 -0.55 0.00 4 6 -0.04 -0.02 -0.06 0.01 -0.01 -0.02 0.03 0.00 0.00 5 6 0.02 -0.01 0.03 -0.02 0.01 -0.04 0.00 0.01 -0.01 6 6 0.02 -0.01 -0.03 -0.02 0.01 0.04 0.00 0.01 0.01 7 6 -0.04 -0.02 0.06 0.01 -0.01 0.02 0.03 0.00 0.00 8 6 -0.02 0.08 0.09 0.00 0.02 0.02 0.00 -0.03 -0.04 9 6 -0.02 0.08 -0.09 0.00 0.02 -0.02 0.00 -0.03 0.04 10 1 0.52 -0.41 -0.08 -0.12 0.10 -0.03 -0.17 0.11 0.02 11 1 0.52 -0.41 0.08 -0.12 0.10 0.03 -0.17 0.11 -0.01 12 1 -0.06 0.00 0.14 0.13 -0.31 0.59 0.00 -0.06 -0.01 13 1 -0.06 0.00 -0.14 0.13 -0.31 -0.59 0.00 -0.06 0.01 14 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 15 1 0.07 -0.03 -0.01 -0.03 0.02 0.00 -0.01 0.04 0.00 16 1 0.00 -0.01 0.00 0.02 -0.01 -0.05 0.01 0.03 0.01 17 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.00 -0.01 0.00 0.02 -0.01 0.05 0.01 0.03 -0.01 19 1 0.07 -0.03 0.01 -0.03 0.02 0.00 -0.01 0.04 0.00 34 35 36 A A A Frequencies -- 1234.3196 1296.5178 1325.8154 Red. masses -- 1.4288 1.4060 1.3852 Frc consts -- 1.2825 1.3925 1.4346 IR Inten -- 0.8251 7.0920 12.4249 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.01 -0.04 -0.08 0.05 -0.04 -0.01 -0.02 -0.05 5 6 0.07 -0.02 0.10 0.02 -0.01 0.06 0.08 -0.03 0.07 6 6 -0.07 0.02 0.10 -0.02 0.01 0.06 0.08 -0.03 -0.07 7 6 0.02 0.01 -0.04 0.08 -0.05 -0.04 -0.01 -0.02 0.05 8 6 0.00 0.00 -0.02 0.00 -0.02 0.05 -0.01 0.02 0.03 9 6 0.00 0.00 -0.02 0.00 0.02 0.05 -0.01 0.02 -0.03 10 1 -0.50 0.44 -0.03 0.15 -0.17 -0.03 -0.16 0.12 -0.04 11 1 0.50 -0.44 -0.03 -0.15 0.17 -0.03 -0.16 0.12 0.04 12 1 0.01 0.00 -0.02 -0.10 0.23 -0.39 -0.02 0.02 0.03 13 1 -0.01 0.00 -0.02 0.10 -0.23 -0.39 -0.02 0.02 -0.03 14 6 -0.01 0.00 -0.04 0.00 0.00 -0.01 0.01 -0.01 -0.03 15 1 0.16 -0.07 -0.03 0.34 -0.15 -0.01 -0.35 0.17 -0.01 16 1 -0.04 0.02 0.09 0.10 -0.04 -0.26 -0.17 0.08 0.50 17 6 0.01 0.00 -0.04 0.00 0.00 -0.01 0.01 -0.01 0.03 18 1 0.04 -0.02 0.09 -0.10 0.04 -0.26 -0.17 0.08 -0.50 19 1 -0.16 0.07 -0.03 -0.34 0.15 -0.01 -0.35 0.17 0.01 37 38 39 A A A Frequencies -- 1338.3067 1356.8586 1417.3796 Red. masses -- 1.3172 2.1617 5.8108 Frc consts -- 1.3899 2.3449 6.8779 IR Inten -- 4.9457 49.1867 31.0340 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.05 -0.03 0.03 -0.04 0.01 -0.04 -0.26 0.24 0.14 5 6 -0.06 0.03 -0.02 0.08 -0.03 0.18 0.04 -0.01 0.02 6 6 0.06 -0.03 -0.02 0.08 -0.03 -0.18 0.04 -0.01 -0.02 7 6 -0.05 0.03 0.03 -0.04 0.01 0.04 -0.26 0.24 -0.14 8 6 -0.01 0.03 -0.04 0.00 0.00 0.04 0.12 -0.22 0.07 9 6 0.01 -0.03 -0.04 0.00 0.00 -0.04 0.12 -0.22 -0.07 10 1 -0.10 0.09 0.03 -0.27 0.21 -0.02 0.24 -0.13 0.11 11 1 0.10 -0.09 0.03 -0.27 0.21 0.02 0.24 -0.13 -0.11 12 1 0.05 -0.12 0.21 0.01 -0.02 0.07 0.25 -0.22 0.22 13 1 -0.05 0.12 0.21 0.01 -0.02 -0.07 0.25 -0.22 -0.22 14 6 -0.04 0.02 0.04 -0.07 0.03 0.01 0.05 -0.03 -0.02 15 1 0.38 -0.17 0.03 0.47 -0.20 0.03 -0.12 0.07 -0.02 16 1 0.14 -0.06 -0.46 0.05 -0.03 -0.25 0.00 0.00 0.14 17 6 0.04 -0.02 0.04 -0.07 0.03 -0.01 0.05 -0.03 0.02 18 1 -0.14 0.06 -0.46 0.05 -0.03 0.25 0.00 0.00 -0.14 19 1 -0.38 0.17 0.03 0.47 -0.20 -0.03 -0.12 0.07 0.02 40 41 42 A A A Frequencies -- 1443.3174 1568.7497 1775.2457 Red. masses -- 5.5190 8.4529 9.8098 Frc consts -- 6.7739 12.2564 18.2148 IR Inten -- 44.1822 0.1533 0.0058 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 -0.07 0.11 -0.23 0.30 0.15 -0.05 0.03 0.01 5 6 -0.04 0.03 -0.09 0.02 -0.01 0.03 0.39 -0.18 -0.23 6 6 -0.04 0.03 0.09 -0.02 0.01 0.03 -0.39 0.18 -0.24 7 6 0.05 -0.07 -0.11 0.23 -0.30 0.15 0.05 -0.03 0.01 8 6 0.00 -0.03 0.41 -0.18 0.32 -0.18 0.00 0.00 0.00 9 6 0.00 -0.03 -0.41 0.18 -0.32 -0.18 0.00 0.00 -0.01 10 1 -0.23 0.36 0.02 0.10 -0.05 0.14 0.07 -0.03 0.01 11 1 -0.23 0.36 -0.02 -0.10 0.05 0.14 -0.07 0.03 0.01 12 1 -0.06 0.28 -0.14 -0.03 -0.07 0.34 0.00 -0.01 -0.01 13 1 -0.06 0.28 0.15 0.03 0.07 0.34 0.00 0.01 -0.01 14 6 0.00 0.00 0.02 0.05 -0.02 -0.03 -0.30 0.14 0.22 15 1 -0.02 0.03 0.00 -0.03 0.01 -0.02 0.03 -0.01 0.21 16 1 0.02 -0.02 -0.07 0.03 0.00 0.05 -0.18 0.09 -0.08 17 6 0.00 0.00 -0.02 -0.05 0.02 -0.03 0.30 -0.14 0.22 18 1 0.02 -0.02 0.07 -0.03 0.00 0.05 0.18 -0.09 -0.08 19 1 -0.02 0.03 0.00 0.03 -0.01 -0.02 -0.03 0.01 0.22 43 44 45 A A A Frequencies -- 1778.9696 2724.7766 2726.7820 Red. masses -- 9.9997 1.0939 1.0953 Frc consts -- 18.6456 4.7853 4.7985 IR Inten -- 0.9540 34.0204 44.2608 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.03 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.35 -0.16 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.35 -0.16 0.33 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 0.03 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 8 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.07 -0.05 -0.03 0.02 0.02 0.11 -0.01 -0.02 -0.09 11 1 0.07 -0.05 0.03 -0.02 -0.02 0.11 -0.01 -0.02 0.09 12 1 0.00 0.01 0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 13 1 0.00 0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 14 6 -0.28 0.13 0.22 0.03 -0.02 0.05 -0.03 0.02 -0.05 15 1 -0.03 0.01 0.20 0.02 -0.01 -0.46 -0.02 0.01 0.48 16 1 -0.17 0.08 -0.08 -0.45 0.21 -0.16 0.44 -0.20 0.16 17 6 -0.28 0.13 -0.22 -0.03 0.02 0.05 -0.03 0.02 0.05 18 1 -0.16 0.08 0.08 0.44 -0.21 -0.16 0.44 -0.20 -0.16 19 1 -0.03 0.01 -0.20 -0.02 0.01 -0.46 -0.02 0.01 -0.48 46 47 48 A A A Frequencies -- 2739.5601 2743.1507 2751.8373 Red. masses -- 1.0718 1.0715 1.0712 Frc consts -- 4.7392 4.7506 4.7792 IR Inten -- 164.4611 16.7900 122.4342 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.05 -0.01 -0.01 -0.05 0.00 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.01 -0.05 -0.01 -0.01 0.05 0.00 0.00 -0.02 8 6 -0.01 0.01 0.01 0.01 -0.01 0.00 0.03 -0.03 -0.03 9 6 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.03 0.03 -0.03 10 1 0.11 0.12 0.64 0.11 0.12 0.63 0.04 0.04 0.22 11 1 -0.11 -0.12 0.63 0.11 0.12 -0.64 -0.04 -0.04 0.22 12 1 0.12 -0.15 -0.12 -0.13 0.16 0.12 -0.36 0.45 0.34 13 1 -0.12 0.15 -0.12 -0.13 0.16 -0.12 0.36 -0.45 0.34 14 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 16 1 0.08 -0.04 0.03 0.07 -0.03 0.03 0.03 -0.01 0.01 17 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.08 0.04 0.03 0.07 -0.03 -0.03 -0.03 0.01 0.01 19 1 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 49 50 51 A A A Frequencies -- 2762.3878 2780.6638 2788.4335 Red. masses -- 1.0788 1.0548 1.0545 Frc consts -- 4.8501 4.8054 4.8307 IR Inten -- 228.5388 238.7477 134.9752 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.04 0.22 0.00 0.00 0.02 -0.01 -0.01 -0.05 11 1 0.04 0.04 -0.22 0.00 0.00 0.02 -0.01 -0.01 0.05 12 1 0.35 -0.45 -0.34 -0.01 0.01 0.01 -0.03 0.04 0.03 13 1 0.35 -0.45 0.34 0.01 -0.01 0.01 -0.03 0.04 -0.03 14 6 0.00 0.00 0.00 0.03 -0.02 -0.03 -0.03 0.02 0.03 15 1 0.00 0.00 -0.04 0.01 0.00 0.52 -0.01 0.00 -0.51 16 1 0.05 -0.02 0.02 -0.40 0.18 -0.18 0.40 -0.19 0.18 17 6 0.00 0.00 0.00 -0.03 0.02 -0.03 -0.03 0.02 -0.03 18 1 0.05 -0.02 -0.02 0.40 -0.18 -0.18 0.40 -0.19 -0.18 19 1 0.00 0.00 0.04 -0.01 0.00 0.52 -0.01 0.00 0.51 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1239.671621804.822551952.88639 X 0.99710 -0.07613 -0.00003 Y 0.07613 0.99710 -0.00039 Z 0.00006 0.00039 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06987 0.04799 0.04435 Rotational constants (GHZ): 1.45582 0.99995 0.92414 1 imaginary frequencies ignored. Zero-point vibrational energy 344227.2 (Joules/Mol) 82.27227 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.14 129.50 171.49 237.66 280.77 (Kelvin) 377.05 403.03 456.36 480.24 574.36 629.18 651.83 720.67 780.81 853.43 880.80 1019.17 1134.94 1176.78 1219.48 1330.01 1338.13 1355.55 1385.90 1414.89 1439.22 1481.25 1490.98 1639.36 1644.81 1681.06 1731.42 1775.91 1865.40 1907.55 1925.52 1952.21 2039.29 2076.61 2257.08 2554.18 2559.54 3920.34 3923.23 3941.61 3946.78 3959.28 3974.45 4000.75 4011.93 Zero-point correction= 0.131109 (Hartree/Particle) Thermal correction to Energy= 0.141459 Thermal correction to Enthalpy= 0.142403 Thermal correction to Gibbs Free Energy= 0.095243 Sum of electronic and zero-point Energies= 0.148871 Sum of electronic and thermal Energies= 0.159221 Sum of electronic and thermal Enthalpies= 0.160165 Sum of electronic and thermal Free Energies= 0.113005 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.767 38.807 99.257 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.859 Vibrational 86.989 32.846 28.133 Vibration 1 0.598 1.969 4.165 Vibration 2 0.602 1.956 3.660 Vibration 3 0.609 1.933 3.113 Vibration 4 0.624 1.885 2.490 Vibration 5 0.636 1.847 2.178 Vibration 6 0.669 1.742 1.648 Vibration 7 0.680 1.710 1.533 Vibration 8 0.704 1.641 1.325 Vibration 9 0.715 1.608 1.242 Vibration 10 0.765 1.472 0.966 Vibration 11 0.798 1.389 0.835 Vibration 12 0.812 1.354 0.787 Vibration 13 0.856 1.248 0.656 Vibration 14 0.898 1.156 0.560 Vibration 15 0.951 1.046 0.462 Vibration 16 0.971 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.155346D-43 -43.808700 -100.873260 Total V=0 0.314211D+17 16.497221 37.986255 Vib (Bot) 0.242510D-57 -57.615270 -132.664061 Vib (Bot) 1 0.296338D+01 0.471788 1.086332 Vib (Bot) 2 0.228434D+01 0.358760 0.826076 Vib (Bot) 3 0.171482D+01 0.234218 0.539308 Vib (Bot) 4 0.122190D+01 0.087035 0.200406 Vib (Bot) 5 0.102367D+01 0.010159 0.023392 Vib (Bot) 6 0.740406D+00 -0.130530 -0.300556 Vib (Bot) 7 0.686308D+00 -0.163481 -0.376429 Vib (Bot) 8 0.593649D+00 -0.226471 -0.521468 Vib (Bot) 9 0.558472D+00 -0.252998 -0.582550 Vib (Bot) 10 0.446740D+00 -0.349945 -0.805779 Vib (Bot) 11 0.396161D+00 -0.402128 -0.925934 Vib (Bot) 12 0.377586D+00 -0.422984 -0.973957 Vib (Bot) 13 0.327862D+00 -0.484309 -1.115163 Vib (Bot) 14 0.291198D+00 -0.535811 -1.233750 Vib (Bot) 15 0.253502D+00 -0.596019 -1.372384 Vib (Bot) 16 0.240848D+00 -0.618257 -1.423590 Vib (V=0) 0.490514D+03 2.690651 6.195453 Vib (V=0) 1 0.350527D+01 0.544721 1.254267 Vib (V=0) 2 0.283842D+01 0.453076 1.043247 Vib (V=0) 3 0.228623D+01 0.359119 0.826903 Vib (V=0) 4 0.182024D+01 0.260129 0.598969 Vib (V=0) 5 0.163925D+01 0.214646 0.494240 Vib (V=0) 6 0.139342D+01 0.144082 0.331762 Vib (V=0) 7 0.134913D+01 0.130053 0.299459 Vib (V=0) 8 0.127616D+01 0.105904 0.243853 Vib (V=0) 9 0.124959D+01 0.096769 0.222819 Vib (V=0) 10 0.117050D+01 0.068373 0.157435 Vib (V=0) 11 0.113792D+01 0.056112 0.129203 Vib (V=0) 12 0.112655D+01 0.051752 0.119164 Vib (V=0) 13 0.109791D+01 0.040566 0.093406 Vib (V=0) 14 0.107862D+01 0.032867 0.075679 Vib (V=0) 15 0.106059D+01 0.025548 0.058827 Vib (V=0) 16 0.105498D+01 0.023246 0.053526 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.748265D+06 5.874055 13.525513 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008211 -0.000013369 -0.000008439 2 8 0.000000019 0.000002748 0.000006931 3 8 0.000001147 -0.000003123 0.000001243 4 6 -0.000004128 0.000008257 0.000007283 5 6 0.000004218 -0.000006267 -0.000001423 6 6 -0.000002912 0.000008831 -0.000001155 7 6 -0.000014750 -0.000014973 -0.000006619 8 6 0.000010045 0.000020839 -0.000008868 9 6 -0.000002897 -0.000001555 0.000013560 10 1 0.000000854 0.000002490 -0.000001206 11 1 -0.000001760 -0.000003544 -0.000002031 12 1 0.000001680 -0.000000738 -0.000000144 13 1 -0.000000399 0.000000779 0.000000558 14 6 -0.000000445 -0.000000489 0.000000828 15 1 0.000000137 -0.000000163 -0.000000038 16 1 -0.000000093 0.000000022 0.000000119 17 6 0.000001365 0.000000085 -0.000000400 18 1 -0.000000221 0.000000277 -0.000000158 19 1 -0.000000069 -0.000000106 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020839 RMS 0.000005925 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019994 RMS 0.000002965 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 --- -0.05048 0.00252 0.00614 0.01060 0.01143 Eigenvalues --- 0.01324 0.01535 0.01748 0.01785 0.01889 Eigenvalues --- 0.01947 0.02149 0.02323 0.02529 0.02953 Eigenvalues --- 0.04211 0.04364 0.04451 0.04474 0.05169 Eigenvalues --- 0.06065 0.07645 0.08481 0.08565 0.09365 Eigenvalues --- 0.10084 0.10168 0.10662 0.10670 0.11172 Eigenvalues --- 0.14027 0.14194 0.15968 0.25762 0.26230 Eigenvalues --- 0.26634 0.26838 0.26903 0.27368 0.27939 Eigenvalues --- 0.28042 0.32935 0.33706 0.35944 0.40344 Eigenvalues --- 0.46378 0.48861 0.52010 0.56294 0.76218 Eigenvalues --- 0.76804 Eigenvectors required to have negative eigenvalues: R3 R4 D27 D51 D40 1 0.54911 0.54907 0.17880 -0.17879 0.17277 D21 D28 D52 R14 R6 1 -0.17277 0.16018 -0.16017 0.13644 -0.13053 Angle between quadratic step and forces= 75.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031526 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70690 0.00000 0.00000 0.00000 0.00000 2.70690 R2 2.69856 0.00000 0.00000 0.00000 0.00000 2.69856 R3 4.29850 0.00001 0.00000 0.00014 0.00014 4.29864 R4 4.29892 0.00001 0.00000 -0.00028 -0.00028 4.29864 R5 2.80546 0.00000 0.00000 -0.00002 -0.00002 2.80544 R6 2.63876 0.00000 0.00000 0.00001 0.00001 2.63877 R7 2.06110 0.00000 0.00000 -0.00001 -0.00001 2.06109 R8 2.81410 0.00000 0.00000 0.00000 0.00000 2.81410 R9 2.52925 0.00000 0.00000 0.00001 0.00001 2.52926 R10 2.80543 0.00000 0.00000 0.00001 0.00001 2.80544 R11 2.52926 0.00000 0.00000 0.00000 0.00000 2.52926 R12 2.63870 0.00002 0.00000 0.00007 0.00007 2.63877 R13 2.06109 0.00000 0.00000 0.00001 0.00001 2.06109 R14 2.66598 0.00001 0.00000 0.00000 0.00000 2.66598 R15 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R16 2.05392 0.00000 0.00000 0.00001 0.00001 2.05393 R17 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R18 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R19 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R20 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A1 2.16094 0.00000 0.00000 -0.00002 -0.00002 2.16092 A2 1.92111 0.00000 0.00000 -0.00027 -0.00027 1.92084 A3 1.92065 0.00000 0.00000 0.00019 0.00019 1.92084 A4 2.00347 0.00000 0.00000 0.00019 0.00019 2.00366 A5 2.00375 0.00000 0.00000 -0.00009 -0.00009 2.00366 A6 1.25106 0.00000 0.00000 0.00001 0.00001 1.25107 A7 1.51876 0.00000 0.00000 -0.00009 -0.00009 1.51866 A8 1.58374 0.00000 0.00000 -0.00002 -0.00002 1.58372 A9 1.95357 0.00000 0.00000 0.00007 0.00007 1.95364 A10 2.07575 0.00000 0.00000 0.00004 0.00004 2.07579 A11 2.03789 0.00000 0.00000 0.00002 0.00002 2.03791 A12 2.10028 0.00000 0.00000 -0.00005 -0.00005 2.10023 A13 1.97756 0.00000 0.00000 -0.00001 -0.00001 1.97756 A14 2.13041 0.00000 0.00000 0.00001 0.00001 2.13042 A15 2.17520 0.00000 0.00000 -0.00001 -0.00001 2.17519 A16 1.97756 0.00000 0.00000 -0.00001 -0.00001 1.97756 A17 2.17518 0.00000 0.00000 0.00002 0.00002 2.17519 A18 2.13043 0.00000 0.00000 -0.00001 -0.00001 2.13042 A19 1.51850 0.00000 0.00000 0.00017 0.00017 1.51866 A20 1.58367 0.00000 0.00000 0.00005 0.00005 1.58372 A21 1.95371 0.00000 0.00000 -0.00007 -0.00007 1.95364 A22 2.07587 0.00000 0.00000 -0.00008 -0.00008 2.07579 A23 2.03793 0.00000 0.00000 -0.00002 -0.00002 2.03791 A24 2.10020 0.00000 0.00000 0.00003 0.00003 2.10023 A25 2.03616 -0.00001 0.00000 -0.00006 -0.00006 2.03610 A26 2.12247 0.00000 0.00000 0.00002 0.00002 2.12248 A27 2.10885 0.00000 0.00000 0.00004 0.00004 2.10889 A28 2.03607 0.00000 0.00000 0.00003 0.00003 2.03610 A29 2.12251 0.00000 0.00000 -0.00002 -0.00002 2.12248 A30 2.10890 0.00000 0.00000 0.00000 0.00000 2.10889 A31 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A32 2.15373 0.00000 0.00000 0.00000 0.00000 2.15374 A33 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 A34 2.15374 0.00000 0.00000 0.00000 0.00000 2.15374 A35 2.15607 0.00000 0.00000 0.00000 0.00000 2.15607 A36 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 D1 2.94019 0.00000 0.00000 0.00035 0.00035 2.94053 D2 0.86442 0.00000 0.00000 0.00030 0.00030 0.86471 D3 -1.28845 0.00000 0.00000 0.00034 0.00034 -1.28810 D4 -0.80840 0.00000 0.00000 0.00020 0.00020 -0.80821 D5 -2.88418 0.00000 0.00000 0.00015 0.00015 -2.88403 D6 1.24615 0.00000 0.00000 0.00019 0.00019 1.24634 D7 1.10282 0.00000 0.00000 0.00006 0.00006 1.10288 D8 -0.97295 0.00000 0.00000 0.00002 0.00002 -0.97293 D9 -3.12581 0.00000 0.00000 0.00006 0.00006 -3.12575 D10 -2.94098 0.00000 0.00000 0.00045 0.00045 -2.94053 D11 -0.86508 0.00000 0.00000 0.00036 0.00036 -0.86471 D12 1.28770 0.00000 0.00000 0.00041 0.00041 1.28810 D13 0.80786 0.00000 0.00000 0.00034 0.00034 0.80821 D14 2.88377 0.00000 0.00000 0.00026 0.00026 2.88403 D15 -1.24664 0.00000 0.00000 0.00030 0.00030 -1.24634 D16 -1.10300 0.00000 0.00000 0.00011 0.00011 -1.10288 D17 0.97291 0.00000 0.00000 0.00003 0.00003 0.97293 D18 3.12568 0.00000 0.00000 0.00007 0.00007 3.12575 D19 -0.90697 0.00000 0.00000 -0.00025 -0.00025 -0.90722 D20 2.24078 0.00000 0.00000 -0.00029 -0.00029 2.24050 D21 0.64985 0.00000 0.00000 -0.00033 -0.00033 0.64952 D22 -2.48559 0.00000 0.00000 -0.00036 -0.00036 -2.48595 D23 -2.88122 0.00000 0.00000 -0.00029 -0.00029 -2.88151 D24 0.26653 0.00000 0.00000 -0.00032 -0.00032 0.26620 D25 0.84778 0.00000 0.00000 -0.00011 -0.00011 0.84767 D26 -2.10567 0.00000 0.00000 -0.00012 -0.00012 -2.10579 D27 -0.67071 0.00000 0.00000 0.00001 0.00001 -0.67070 D28 2.65902 0.00000 0.00000 0.00000 0.00000 2.65902 D29 2.87458 0.00000 0.00000 -0.00005 -0.00005 2.87453 D30 -0.07887 0.00000 0.00000 -0.00006 -0.00006 -0.07893 D31 -0.00051 0.00000 0.00000 0.00051 0.00051 0.00000 D32 -3.13580 0.00000 0.00000 0.00051 0.00051 -3.13529 D33 3.13474 0.00000 0.00000 0.00055 0.00055 3.13529 D34 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D35 -0.00765 0.00000 0.00000 0.00004 0.00004 -0.00761 D36 3.13313 0.00000 0.00000 0.00005 0.00005 3.13318 D37 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D38 -0.00159 0.00000 0.00000 0.00001 0.00001 -0.00158 D39 0.90752 0.00000 0.00000 -0.00030 -0.00030 0.90722 D40 -0.64906 0.00000 0.00000 -0.00046 -0.00046 -0.64952 D41 2.88180 0.00000 0.00000 -0.00029 -0.00029 2.88151 D42 -2.24020 0.00000 0.00000 -0.00030 -0.00030 -2.24050 D43 2.48641 0.00000 0.00000 -0.00046 -0.00046 2.48595 D44 -0.26591 0.00000 0.00000 -0.00029 -0.00029 -0.26620 D45 0.00153 0.00000 0.00000 0.00005 0.00005 0.00158 D46 -3.14084 0.00000 0.00000 0.00002 0.00002 -3.14082 D47 -3.13323 0.00000 0.00000 0.00005 0.00005 -3.13318 D48 0.00759 0.00000 0.00000 0.00002 0.00002 0.00761 D49 -0.84759 0.00000 0.00000 -0.00009 -0.00009 -0.84767 D50 2.10590 0.00000 0.00000 -0.00010 -0.00010 2.10579 D51 0.67056 0.00000 0.00000 0.00014 0.00014 0.67070 D52 -2.65914 0.00000 0.00000 0.00012 0.00012 -2.65902 D53 -2.87449 0.00000 0.00000 -0.00005 -0.00005 -2.87453 D54 0.07900 0.00000 0.00000 -0.00007 -0.00007 0.07893 D55 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D56 2.95496 0.00000 0.00000 0.00007 0.00007 2.95503 D57 -2.95511 0.00000 0.00000 0.00008 0.00008 -2.95503 D58 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-8.083154D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4324 -DE/DX = 0.0 ! ! R2 R(1,3) 1.428 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2747 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2749 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4846 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3964 -DE/DX = 0.0 ! ! R7 R(4,10) 1.0907 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4892 -DE/DX = 0.0 ! ! R9 R(5,14) 1.3384 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4846 -DE/DX = 0.0 ! ! R11 R(6,17) 1.3384 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3963 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0907 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4108 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0869 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0869 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0802 -DE/DX = 0.0 ! ! R18 R(14,16) 1.081 -DE/DX = 0.0 ! ! R19 R(17,18) 1.081 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.813 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0715 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.045 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.7904 -DE/DX = 0.0 ! ! A5 A(3,1,7) 114.8064 -DE/DX = 0.0 ! ! A6 A(4,1,7) 71.6802 -DE/DX = 0.0 ! ! A7 A(1,4,5) 87.0184 -DE/DX = 0.0 ! ! A8 A(1,4,9) 90.7416 -DE/DX = 0.0 ! ! A9 A(1,4,10) 111.9313 -DE/DX = 0.0 ! ! A10 A(5,4,9) 118.9315 -DE/DX = 0.0 ! ! A11 A(5,4,10) 116.7624 -DE/DX = 0.0 ! ! A12 A(9,4,10) 120.3372 -DE/DX = 0.0 ! ! A13 A(4,5,6) 113.306 -DE/DX = 0.0 ! ! A14 A(4,5,14) 122.0632 -DE/DX = 0.0 ! ! A15 A(6,5,14) 124.6297 -DE/DX = 0.0 ! ! A16 A(5,6,7) 113.3061 -DE/DX = 0.0 ! ! A17 A(5,6,17) 124.6284 -DE/DX = 0.0 ! ! A18 A(7,6,17) 122.0645 -DE/DX = 0.0 ! ! A19 A(1,7,6) 87.0034 -DE/DX = 0.0 ! ! A20 A(1,7,8) 90.7374 -DE/DX = 0.0 ! ! A21 A(1,7,11) 111.9395 -DE/DX = 0.0 ! ! A22 A(6,7,8) 118.9387 -DE/DX = 0.0 ! ! A23 A(6,7,11) 116.7648 -DE/DX = 0.0 ! ! A24 A(8,7,11) 120.3326 -DE/DX = 0.0 ! ! A25 A(7,8,9) 116.6634 -DE/DX = 0.0 ! ! A26 A(7,8,12) 121.6083 -DE/DX = 0.0 ! ! A27 A(9,8,12) 120.8282 -DE/DX = 0.0 ! ! A28 A(4,9,8) 116.6579 -DE/DX = 0.0 ! ! A29 A(4,9,13) 121.6108 -DE/DX = 0.0 ! ! A30 A(8,9,13) 120.8308 -DE/DX = 0.0 ! ! A31 A(5,14,15) 123.5337 -DE/DX = 0.0 ! ! A32 A(5,14,16) 123.3999 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.0664 -DE/DX = 0.0 ! ! A34 A(6,17,18) 123.4 -DE/DX = 0.0 ! ! A35 A(6,17,19) 123.5335 -DE/DX = 0.0 ! ! A36 A(18,17,19) 113.0665 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 168.4603 -DE/DX = 0.0 ! ! D2 D(2,1,4,9) 49.5273 -DE/DX = 0.0 ! ! D3 D(2,1,4,10) -73.8225 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -46.3181 -DE/DX = 0.0 ! ! D5 D(3,1,4,9) -165.2511 -DE/DX = 0.0 ! ! D6 D(3,1,4,10) 71.399 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 63.1869 -DE/DX = 0.0 ! ! D8 D(7,1,4,9) -55.7461 -DE/DX = 0.0 ! ! D9 D(7,1,4,10) -179.0959 -DE/DX = 0.0 ! ! D10 D(2,1,7,6) -168.5058 -DE/DX = 0.0 ! ! D11 D(2,1,7,8) -49.5652 -DE/DX = 0.0 ! ! D12 D(2,1,7,11) 73.7796 -DE/DX = 0.0 ! ! D13 D(3,1,7,6) 46.2872 -DE/DX = 0.0 ! ! D14 D(3,1,7,8) 165.2278 -DE/DX = 0.0 ! ! D15 D(3,1,7,11) -71.4274 -DE/DX = 0.0 ! ! D16 D(4,1,7,6) -63.197 -DE/DX = 0.0 ! ! D17 D(4,1,7,8) 55.7436 -DE/DX = 0.0 ! ! D18 D(4,1,7,11) 179.0884 -DE/DX = 0.0 ! ! D19 D(1,4,5,6) -51.9654 -DE/DX = 0.0 ! ! D20 D(1,4,5,14) 128.3874 -DE/DX = 0.0 ! ! D21 D(9,4,5,6) 37.2335 -DE/DX = 0.0 ! ! D22 D(9,4,5,14) -142.4137 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -165.0819 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 15.2709 -DE/DX = 0.0 ! ! D25 D(1,4,9,8) 48.5744 -DE/DX = 0.0 ! ! D26 D(1,4,9,13) -120.6461 -DE/DX = 0.0 ! ! D27 D(5,4,9,8) -38.4287 -DE/DX = 0.0 ! ! D28 D(5,4,9,13) 152.3509 -DE/DX = 0.0 ! ! D29 D(10,4,9,8) 164.7015 -DE/DX = 0.0 ! ! D30 D(10,4,9,13) -4.519 -DE/DX = 0.0 ! ! D31 D(4,5,6,7) -0.0292 -DE/DX = 0.0 ! ! D32 D(4,5,6,17) -179.6679 -DE/DX = 0.0 ! ! D33 D(14,5,6,7) 179.6074 -DE/DX = 0.0 ! ! D34 D(14,5,6,17) -0.0313 -DE/DX = 0.0 ! ! D35 D(4,5,14,15) -0.4382 -DE/DX = 0.0 ! ! D36 D(4,5,14,16) 179.5153 -DE/DX = 0.0 ! ! D37 D(6,5,14,15) 179.9556 -DE/DX = 0.0 ! ! D38 D(6,5,14,16) -0.0909 -DE/DX = 0.0 ! ! D39 D(5,6,7,1) 51.997 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) -37.1884 -DE/DX = 0.0 ! ! D41 D(5,6,7,11) 165.1152 -DE/DX = 0.0 ! ! D42 D(17,6,7,1) -128.3538 -DE/DX = 0.0 ! ! D43 D(17,6,7,8) 142.4609 -DE/DX = 0.0 ! ! D44 D(17,6,7,11) -15.2356 -DE/DX = 0.0 ! ! D45 D(5,6,17,18) 0.0875 -DE/DX = 0.0 ! ! D46 D(5,6,17,19) -179.9567 -DE/DX = 0.0 ! ! D47 D(7,6,17,18) -179.521 -DE/DX = 0.0 ! ! D48 D(7,6,17,19) 0.4348 -DE/DX = 0.0 ! ! D49 D(1,7,8,9) -48.5632 -DE/DX = 0.0 ! ! D50 D(1,7,8,12) 120.659 -DE/DX = 0.0 ! ! D51 D(6,7,8,9) 38.4202 -DE/DX = 0.0 ! ! D52 D(6,7,8,12) -152.3575 -DE/DX = 0.0 ! ! D53 D(11,7,8,9) -164.696 -DE/DX = 0.0 ! ! D54 D(11,7,8,12) 4.5263 -DE/DX = 0.0 ! ! D55 D(7,8,9,4) -0.0036 -DE/DX = 0.0 ! ! D56 D(7,8,9,13) 169.3065 -DE/DX = 0.0 ! ! D57 D(12,8,9,4) -169.3155 -DE/DX = 0.0 ! ! D58 D(12,8,9,13) -0.0054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C8H8O2S1|LH3115|24-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|S,-2.2118731181,-0.0106774002,0.0306859631|O,- 0.8369343764,0.3908062214,0.0162102782|O,-2.6429343972,-1.3645363293,0 .1737952655|C,-3.4579651315,1.5126431939,1.1712375177|C,-4.6558849688, 0.8222444721,0.6305582199|C,-4.6220696932,0.6552116152,-0.8488160202|C ,-3.3978072614,1.2144520441,-1.4752183148|C,-2.8578820074,2.3970064395 ,-0.9654992391|C,-2.8896834782,2.5549498158,0.4360457576|H,-3.29708658 51,1.4463652155,2.2479553193|H,-3.1890232341,0.9112674405,-2.501897170 6|H,-2.2830639556,3.0762333979,-1.5896663277|H,-2.3399280022,3.3588181 749,0.9186342848|C,-5.6547161881,0.4092804062,1.4199703929|H,-5.660509 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 24 14:51:47 2018.