Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8060. 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 06-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene S O2- Product 2\hnt14_tsPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.95376 0.63584 0. C -0.94769 -0.83194 -0.01674 C -2.08979 -1.52509 0.57492 C -3.13494 -0.84587 1.09995 C -3.14166 0.60549 1.11558 C -2.10277 1.30549 0.6058 C 0.16586 1.33098 -0.35688 C 0.17879 -1.50863 -0.38945 H -2.06772 -2.61482 0.56115 H -3.99541 -1.35959 1.52759 H -4.00696 1.10185 1.55383 H -2.09082 2.39541 0.61534 H 0.89479 0.99802 -1.08903 H 0.89929 -1.15445 -1.12054 S 1.51055 -0.11251 1.03788 O 1.10627 -0.13929 2.4012 O 2.81752 -0.10184 0.47191 H 0.2697 2.38843 -0.14207 H 0.2917 -2.56995 -0.19901 Add virtual bond connecting atoms S15 and C7 Dist= 4.57D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4679 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4614 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3653 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3659 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3525 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4515 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3525 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0855 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.416 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0858 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4771 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4735 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4223 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4243 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.7861 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1808 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.319 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8075 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1251 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3393 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5321 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.956 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5063 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6577 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7244 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6174 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6584 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6155 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7257 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5362 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9485 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5098 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.8065 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.0754 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.5615 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.6262 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 114.5259 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.7043 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 90.4103 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.5284 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.6214 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 114.029 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 72.2652 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.0689 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 113.9796 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 106.0721 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.1834 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.6655 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 106.095 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 51.5498 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 139.5365 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 83.313 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 139.314 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 83.2911 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 129.9323 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.081 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.4371 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.3652 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.009 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.1413 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.7024 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.4728 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.3709 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 31.6597 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -46.6133 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -165.821 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -158.2376 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.4894 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 4.2817 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.2565 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5892 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.4892 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.3565 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -32.2323 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 47.0102 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 165.8345 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 157.7584 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -122.9991 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -4.1748 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.2392 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.0082 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.645 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1077 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0207 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7806 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7418 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.018 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.2265 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.6556 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.0236 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0942 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 51.3131 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 78.1883 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) -57.2881 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) 153.4801 calculate D2E/DX2 analytically ! ! D41 D(18,7,15,8) 176.4775 calculate D2E/DX2 analytically ! ! D42 D(18,7,15,14) -156.6474 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,16) 67.8763 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,17) -81.3555 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -51.3178 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -78.1018 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 57.6908 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -153.4542 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -176.4696 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,13) 156.7464 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,16) -67.461 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,17) 81.394 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953757 0.635838 0.000000 2 6 0 -0.947687 -0.831944 -0.016740 3 6 0 -2.089792 -1.525086 0.574918 4 6 0 -3.134939 -0.845871 1.099948 5 6 0 -3.141662 0.605489 1.115578 6 6 0 -2.102769 1.305486 0.605804 7 6 0 0.165861 1.330982 -0.356877 8 6 0 0.178790 -1.508633 -0.389452 9 1 0 -2.067715 -2.614818 0.561152 10 1 0 -3.995405 -1.359588 1.527586 11 1 0 -4.006959 1.101854 1.553830 12 1 0 -2.090819 2.395411 0.615340 13 1 0 0.894787 0.998020 -1.089032 14 1 0 0.899288 -1.154453 -1.120541 15 16 0 1.510548 -0.112515 1.037879 16 8 0 1.106267 -0.139288 2.401200 17 8 0 2.817517 -0.101837 0.471914 18 1 0 0.269705 2.388431 -0.142070 19 1 0 0.291700 -2.569952 -0.199009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467890 0.000000 3 C 2.508127 1.461133 0.000000 4 C 2.857079 2.455862 1.352524 0.000000 5 C 2.456087 2.856901 2.436820 1.451460 0.000000 6 C 1.461388 2.508063 2.830770 2.436779 1.352466 7 C 1.365332 2.456406 3.756772 4.213824 3.692448 8 C 2.456235 1.365933 2.465105 3.693016 4.214265 9 H 3.481746 2.183360 1.090043 2.135051 3.439641 10 H 3.945487 3.457157 2.136897 1.089578 2.181778 11 H 3.457398 3.945302 3.396264 2.181756 1.089579 12 H 2.183495 3.481680 3.920706 3.439613 2.135025 13 H 2.175840 2.809500 4.247647 4.942698 4.615984 14 H 2.809721 2.175708 3.456378 4.615277 4.942358 15 S 2.776693 2.769967 3.895143 4.703426 4.707932 16 O 3.257343 3.247296 3.933260 4.492254 4.500269 17 O 3.871611 3.866342 5.110570 6.031562 6.035431 18 H 2.142108 3.445079 4.625680 4.857460 4.049443 19 H 3.444976 2.142422 2.713340 4.049889 4.857936 6 7 8 9 10 6 C 0.000000 7 C 2.464566 0.000000 8 C 3.757035 2.839831 0.000000 9 H 3.920715 4.626119 2.678447 0.000000 10 H 3.396229 5.301557 4.595776 2.495112 0.000000 11 H 2.136857 4.595185 5.302026 4.308100 2.461609 12 H 1.090032 2.677839 4.626261 5.010575 4.308092 13 H 3.457217 1.085471 2.699143 4.955010 6.026523 14 H 4.247813 2.701571 1.085842 3.709968 5.568903 15 S 3.905570 2.416032 2.400000 4.392352 5.666615 16 O 3.950789 3.263900 3.243926 4.425854 5.317837 17 O 5.119346 3.125883 3.111898 5.494409 7.008016 18 H 2.713064 1.084031 3.905966 5.566916 5.918324 19 H 4.626038 3.906155 1.084166 2.479253 4.777592 11 12 13 14 15 11 H 0.000000 12 H 2.495124 0.000000 13 H 5.569795 3.710988 0.000000 14 H 6.026146 4.955356 2.152708 0.000000 15 S 5.673075 4.408863 2.477135 2.473469 0.000000 16 O 5.329498 4.453690 3.676943 3.670975 1.422253 17 O 7.013764 5.508955 2.709821 2.706200 1.424289 18 H 4.777155 2.479071 1.794633 3.729049 3.030957 19 H 5.918874 5.567261 3.726430 1.794999 3.009066 16 17 18 19 16 O 0.000000 17 O 2.579132 0.000000 18 H 3.682040 3.615212 0.000000 19 H 3.651402 3.594646 4.958759 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653733 0.744324 -0.648833 2 6 0 -0.647663 -0.723458 -0.665573 3 6 0 -1.789768 -1.416600 -0.073915 4 6 0 -2.834915 -0.737385 0.451115 5 6 0 -2.841638 0.713975 0.466745 6 6 0 -1.802745 1.413972 -0.043029 7 6 0 0.465885 1.439468 -1.005710 8 6 0 0.478814 -1.400147 -1.038285 9 1 0 -1.767691 -2.506332 -0.087681 10 1 0 -3.695381 -1.251102 0.878753 11 1 0 -3.706935 1.210340 0.904997 12 1 0 -1.790795 2.503897 -0.033493 13 1 0 1.194811 1.106506 -1.737865 14 1 0 1.199312 -1.045967 -1.769374 15 16 0 1.810572 -0.004029 0.389046 16 8 0 1.406291 -0.030802 1.752367 17 8 0 3.117541 0.006649 -0.176919 18 1 0 0.569729 2.496917 -0.790903 19 1 0 0.591724 -2.461466 -0.847842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9712907 0.7023273 0.6579018 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.235376498578 1.406568466529 -1.226116718927 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.223905705853 -1.367137535609 -1.257750734391 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.382171297608 -2.676986207495 -0.139679150061 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.357212967987 -1.393455982586 0.852483761488 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.369917750143 1.349216936928 0.882020180945 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.406694572739 2.672019670548 -0.081313068720 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 25 - 28 0.880394821416 2.720200367756 -1.900516512053 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 29 - 32 0.904827390647 -2.645894303711 -1.962074340831 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.340451698622 -4.736281243404 -0.165693120006 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -6.983258000363 -2.364240513319 1.660602465503 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 35 - 35 -7.005092156201 2.287210757443 1.710196438135 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 36 - 36 -3.384112460622 4.731679427197 -0.063292640317 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.257865367739 2.090993452123 -3.284088948876 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.266371252513 -1.976591025832 -3.343632329597 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.421485138400 -0.007613493794 0.735190350146 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.657504770500 -0.058207174270 3.311493671358 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 5.891298611443 0.012565139959 -0.334328500652 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.076631430219 4.718489388223 -1.494590110626 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.118196480460 -4.651496541408 -1.602189226906 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 337.4871646000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.352883904247E-02 A.U. after 21 cycles NFock= 20 Conv=0.59D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=7.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.59D-03 Max=2.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=4.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.79D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.81D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=6.98D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.43D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.67D-09 Max=2.95D-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 -- -1.17785 -1.10877 -1.09325 -1.03208 -0.99897 Alpha occ. eigenvalues -- -0.91189 -0.85744 -0.78169 -0.73631 -0.73055 Alpha occ. eigenvalues -- -0.64133 -0.62067 -0.60270 -0.55258 -0.55219 Alpha occ. eigenvalues -- -0.54184 -0.53777 -0.53226 -0.52046 -0.51041 Alpha occ. eigenvalues -- -0.48256 -0.46636 -0.44255 -0.43340 -0.43032 Alpha occ. eigenvalues -- -0.41474 -0.40183 -0.33067 -0.32949 Alpha virt. eigenvalues -- -0.05232 -0.01490 0.01784 0.02743 0.04274 Alpha virt. eigenvalues -- 0.08163 0.10398 0.12903 0.13308 0.14602 Alpha virt. eigenvalues -- 0.15836 0.17116 0.17751 0.18405 0.19716 Alpha virt. eigenvalues -- 0.19773 0.20272 0.20417 0.20846 0.21373 Alpha virt. eigenvalues -- 0.21488 0.21491 0.22101 0.29360 0.29838 Alpha virt. eigenvalues -- 0.30483 0.30852 0.34211 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17785 -1.10877 -1.09325 -1.03208 -0.99897 1 1 C 1S 0.05868 0.41230 -0.06007 -0.25047 -0.30379 2 1PX 0.02446 -0.02748 0.00109 -0.18441 -0.00147 3 1PY -0.00957 -0.05803 0.00509 0.02302 -0.20439 4 1PZ 0.00301 0.03121 0.00493 0.06904 -0.01911 5 2 C 1S 0.05931 0.41246 -0.05951 -0.25106 0.30270 6 1PX 0.02484 -0.02790 0.00128 -0.18439 0.00286 7 1PY 0.00928 0.05700 -0.00556 -0.02577 -0.20474 8 1PZ 0.00334 0.03265 0.00493 0.06849 0.01479 9 3 C 1S 0.01778 0.32720 -0.04602 0.17550 0.37924 10 1PX 0.00940 0.01616 -0.00049 -0.15225 0.03743 11 1PY 0.00694 0.11569 -0.01552 0.06291 0.00372 12 1PZ -0.00271 -0.00664 0.00186 0.07243 -0.01798 13 4 C 1S 0.00835 0.29685 -0.04389 0.38834 0.17181 14 1PX 0.00555 0.09811 -0.01318 0.03779 0.07595 15 1PY 0.00158 0.04490 -0.00668 0.06404 -0.11770 16 1PZ -0.00227 -0.04857 0.00706 -0.01986 -0.03873 17 5 C 1S 0.00832 0.29683 -0.04402 0.38857 -0.17083 18 1PX 0.00553 0.09852 -0.01333 0.03850 -0.07489 19 1PY -0.00151 -0.04295 0.00631 -0.06308 -0.11941 20 1PZ -0.00229 -0.04948 0.00723 -0.02127 0.03612 21 6 C 1S 0.01752 0.32708 -0.04645 0.17611 -0.37906 22 1PX 0.00927 0.01716 -0.00080 -0.15154 -0.03798 23 1PY -0.00681 -0.11533 0.01548 -0.06587 0.00283 24 1PZ -0.00281 -0.00909 0.00222 0.07095 0.01823 25 7 C 1S 0.06350 0.20233 -0.05277 -0.31588 -0.30653 26 1PX 0.00722 -0.08818 0.00020 0.05402 0.10122 27 1PY -0.02584 -0.06683 0.01412 0.08054 0.00100 28 1PZ 0.01670 0.03059 0.00537 -0.00994 -0.03690 29 8 C 1S 0.06516 0.20248 -0.05240 -0.31694 0.30563 30 1PX 0.00753 -0.08885 -0.00008 0.05496 -0.10080 31 1PY 0.02572 0.06530 -0.01422 -0.07979 -0.00103 32 1PZ 0.01801 0.03212 0.00545 -0.01181 0.03677 33 9 H 1S 0.00605 0.10025 -0.01457 0.04578 0.17333 34 10 H 1S 0.00149 0.08428 -0.01291 0.14440 0.06898 35 11 H 1S 0.00148 0.08428 -0.01295 0.14449 -0.06858 36 12 H 1S 0.00591 0.10021 -0.01477 0.04607 -0.17334 37 13 H 1S 0.03777 0.07060 -0.03747 -0.14269 -0.09344 38 14 H 1S 0.03833 0.07063 -0.03752 -0.14299 0.09324 39 15 S 1S 0.63475 -0.02796 -0.00734 -0.01911 0.00010 40 1PX 0.15118 -0.11740 -0.30422 0.09366 -0.00053 41 1PY -0.00341 -0.00052 -0.00704 -0.00039 -0.04581 42 1PZ 0.14276 0.00180 0.36868 0.06863 -0.00166 43 1D 0 0.04238 0.00532 0.07507 0.00311 -0.00006 44 1D+1 -0.07625 0.01497 0.00905 -0.01550 0.00021 45 1D-1 -0.00242 0.00010 -0.00174 -0.00034 0.00343 46 1D+2 0.05258 -0.01216 -0.04270 0.00718 0.00001 47 1D-2 0.00151 -0.00021 -0.00016 0.00018 0.00404 48 16 O 1S 0.44651 0.02188 0.58739 0.05759 -0.00130 49 1PX 0.09985 -0.01839 0.03147 0.02499 -0.00028 50 1PY 0.00465 0.00006 0.00355 0.00031 -0.01089 51 1PZ -0.24369 -0.00876 -0.18015 -0.00431 -0.00002 52 17 O 1S 0.42933 -0.15417 -0.57027 0.08838 -0.00032 53 1PX -0.22524 0.04637 0.17735 -0.00899 -0.00002 54 1PY -0.00254 0.00052 0.00090 -0.00035 -0.01104 55 1PZ 0.12618 -0.03187 -0.04605 0.03017 -0.00039 56 18 H 1S 0.02128 0.06589 -0.01774 -0.10577 -0.14143 57 19 H 1S 0.02208 0.06596 -0.01755 -0.10624 0.14116 6 7 8 9 10 O O O O O Eigenvalues -- -0.91189 -0.85744 -0.78169 -0.73631 -0.73055 1 1 C 1S -0.13298 -0.19509 0.20860 -0.20840 -0.03661 2 1PX -0.15751 0.21438 0.04008 0.13751 -0.02402 3 1PY -0.08817 0.07180 -0.31017 -0.12021 -0.04869 4 1PZ 0.06033 -0.08558 -0.03520 -0.06820 0.05459 5 2 C 1S 0.13158 -0.19636 0.20885 0.21025 -0.02313 6 1PX 0.15859 0.21449 0.03741 -0.13370 -0.03417 7 1PY -0.08547 -0.06718 0.31104 -0.12637 0.03935 8 1PZ -0.06247 -0.08707 -0.02822 0.06148 0.06094 9 3 C 1S -0.28565 -0.19043 -0.28753 0.12690 0.04431 10 1PX 0.16663 -0.14929 0.01906 0.25907 -0.00233 11 1PY -0.01193 -0.01765 0.19938 -0.01051 0.00896 12 1PZ -0.07950 0.08133 -0.01201 -0.13390 0.01157 13 4 C 1S -0.28258 0.29467 0.10023 -0.24146 -0.04064 14 1PX -0.06561 -0.15509 -0.10702 0.06549 0.05717 15 1PY 0.18646 0.11519 0.20150 0.15061 -0.02629 16 1PZ 0.03528 0.08049 0.05318 -0.03259 -0.02403 17 5 C 1S 0.28378 0.29344 0.10053 0.24393 -0.02417 18 1PX 0.06356 -0.15413 -0.10520 -0.07081 0.05186 19 1PY 0.18747 -0.11913 -0.20341 0.14715 0.03736 20 1PZ -0.03103 0.07799 0.04878 0.03741 -0.02081 21 6 C 1S 0.28525 -0.19096 -0.28753 -0.12964 0.03499 22 1PX -0.16728 -0.14840 0.02059 -0.25845 -0.01977 23 1PY -0.01514 0.01453 -0.19893 -0.01484 -0.01026 24 1PZ 0.07954 0.08110 -0.01622 0.13254 0.02020 25 7 C 1S -0.35542 0.28043 -0.17021 0.24896 -0.07271 26 1PX 0.03188 0.10675 -0.06025 0.19871 0.07362 27 1PY -0.00031 0.01079 -0.17663 0.07193 -0.04707 28 1PZ -0.00426 -0.05025 0.01168 -0.09002 0.03768 29 8 C 1S 0.35568 0.27922 -0.17030 -0.24233 -0.09129 30 1PX -0.03131 0.10728 -0.06207 -0.20334 0.06081 31 1PY -0.00090 -0.00867 0.17586 0.06476 0.05231 32 1PZ 0.00398 -0.05062 0.01591 0.08886 0.04675 33 9 H 1S -0.11803 -0.07549 -0.24908 0.06790 0.01343 34 10 H 1S -0.13837 0.18950 0.05184 -0.19164 -0.04476 35 11 H 1S 0.13902 0.18881 0.05204 0.19449 -0.03140 36 12 H 1S 0.11787 -0.07571 -0.24912 -0.06851 0.00853 37 13 H 1S -0.14460 0.19420 -0.08294 0.20936 -0.00571 38 14 H 1S 0.14503 0.19362 -0.08314 -0.20751 -0.02136 39 15 S 1S 0.00076 0.08681 -0.00241 -0.01770 0.50637 40 1PX -0.00099 -0.07494 -0.00575 0.00275 -0.06566 41 1PY -0.06401 0.00021 0.00094 0.08518 0.00395 42 1PZ -0.00211 -0.06737 0.00240 0.00415 -0.05611 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1.00512 25 7 C 1S 1.13217 26 1PX 1.05934 27 1PY 1.13082 28 1PZ 1.08130 29 8 C 1S 1.13227 30 1PX 1.05904 31 1PY 1.13367 32 1PZ 1.08073 33 9 H 1S 0.84408 34 10 H 1S 0.84962 35 11 H 1S 0.84959 36 12 H 1S 0.84417 37 13 H 1S 0.82381 38 14 H 1S 0.82338 39 15 S 1S 1.83547 40 1PX 0.82301 41 1PY 0.75703 42 1PZ 0.81378 43 1D 0 0.10873 44 1D+1 0.21136 45 1D-1 0.05384 46 1D+2 0.07027 47 1D-2 0.04487 48 16 O 1S 1.87441 49 1PX 1.65552 50 1PY 1.62071 51 1PZ 1.47864 52 17 O 1S 1.87399 53 1PX 1.52652 54 1PY 1.62973 55 1PZ 1.62804 56 18 H 1S 0.83445 57 19 H 1S 0.83422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943323 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.942331 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173926 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123865 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124432 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173534 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.403635 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.405703 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844082 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849623 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849594 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844171 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.823813 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823383 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.718348 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.629279 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.658284 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834453 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834221 Mulliken charges: 1 1 C 0.056677 2 C 0.057669 3 C -0.173926 4 C -0.123865 5 C -0.124432 6 C -0.173534 7 C -0.403635 8 C -0.405703 9 H 0.155918 10 H 0.150377 11 H 0.150406 12 H 0.155829 13 H 0.176187 14 H 0.176617 15 S 1.281652 16 O -0.629279 17 O -0.658284 18 H 0.165547 19 H 0.165779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056677 2 C 0.057669 3 C -0.018008 4 C 0.026512 5 C 0.025973 6 C -0.017705 7 C -0.061901 8 C -0.063306 15 S 1.281652 16 O -0.629279 17 O -0.658284 APT charges: 1 1 C 0.056677 2 C 0.057669 3 C -0.173926 4 C -0.123865 5 C -0.124432 6 C -0.173534 7 C -0.403635 8 C -0.405703 9 H 0.155918 10 H 0.150377 11 H 0.150406 12 H 0.155829 13 H 0.176187 14 H 0.176617 15 S 1.281652 16 O -0.629279 17 O -0.658284 18 H 0.165547 19 H 0.165779 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056677 2 C 0.057669 3 C -0.018008 4 C 0.026512 5 C 0.025973 6 C -0.017705 7 C -0.061901 8 C -0.063306 15 S 1.281652 16 O -0.629279 17 O -0.658284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2728 Y= 0.0403 Z= -1.9066 Tot= 3.7879 N-N= 3.374871646000D+02 E-N=-6.030851506581D+02 KE=-3.433625521155D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177851 -0.910372 2 O -1.108766 -1.100503 3 O -1.093254 -0.873199 4 O -1.032082 -1.025072 5 O -0.998972 -1.003676 6 O -0.911887 -0.910794 7 O -0.857444 -0.858640 8 O -0.781693 -0.776689 9 O -0.736306 -0.735600 10 O -0.730552 -0.606326 11 O -0.641328 -0.624108 12 O -0.620674 -0.577013 13 O -0.602695 -0.608200 14 O -0.552575 -0.425210 15 O -0.552190 -0.447103 16 O -0.541843 -0.437272 17 O -0.537771 -0.519573 18 O -0.532264 -0.418063 19 O -0.520456 -0.530734 20 O -0.510411 -0.481349 21 O -0.482560 -0.441415 22 O -0.466356 -0.448611 23 O -0.442554 -0.437931 24 O -0.433398 -0.269532 25 O -0.430317 -0.269912 26 O -0.414740 -0.387096 27 O -0.401832 -0.407276 28 O -0.330670 -0.325598 29 O -0.329490 -0.311261 30 V -0.052324 -0.299071 31 V -0.014905 -0.165815 32 V 0.017836 -0.259903 33 V 0.027427 -0.238426 34 V 0.042740 -0.100802 35 V 0.081633 -0.238694 36 V 0.103977 -0.033341 37 V 0.129034 -0.216276 38 V 0.133082 -0.209015 39 V 0.146017 -0.230080 40 V 0.158358 -0.196626 41 V 0.171162 -0.215301 42 V 0.177514 -0.197600 43 V 0.184048 -0.208758 44 V 0.197160 -0.235257 45 V 0.197733 -0.221000 46 V 0.202722 -0.239814 47 V 0.204173 -0.242100 48 V 0.208460 -0.268328 49 V 0.213729 -0.224828 50 V 0.214882 -0.230117 51 V 0.214913 -0.230974 52 V 0.221011 -0.231947 53 V 0.293601 -0.069695 54 V 0.298381 -0.123997 55 V 0.304834 -0.091231 56 V 0.308517 -0.106184 57 V 0.342108 -0.038506 Total kinetic energy from orbitals=-3.433625521155D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.724 0.547 79.743 -31.784 -0.130 56.400 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032234 -0.000034446 -0.000019562 2 6 0.000044026 0.000019336 -0.000021360 3 6 -0.000061018 -0.000032034 0.000040585 4 6 0.000027622 0.000036478 -0.000011359 5 6 0.000028268 -0.000035311 -0.000012333 6 6 -0.000066947 0.000031130 0.000044386 7 6 -0.002952083 0.003240783 -0.003181205 8 6 -0.003175553 -0.003371717 -0.003519408 9 1 -0.000008470 0.000010145 0.000002374 10 1 0.000002014 -0.000015420 -0.000002693 11 1 0.000001835 0.000015276 -0.000002532 12 1 -0.000008396 -0.000010395 0.000002545 13 1 -0.000029923 -0.000003817 -0.000001886 14 1 -0.000031856 0.000002825 0.000000695 15 16 0.006218237 0.000146906 0.006605671 16 8 -0.000005464 0.000008142 0.000049596 17 8 0.000032700 -0.000008286 -0.000009497 18 1 -0.000023714 0.000026963 0.000018580 19 1 -0.000023513 -0.000026559 0.000017402 ------------------------------------------------------------------- Cartesian Forces: Max 0.006605671 RMS 0.001597875 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004249748 RMS 0.000634304 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 --- -0.02101 0.00502 0.00579 0.00687 0.00817 Eigenvalues --- 0.00859 0.01052 0.01339 0.01494 0.01597 Eigenvalues --- 0.01714 0.01960 0.02010 0.02225 0.02300 Eigenvalues --- 0.02548 0.02864 0.03012 0.03178 0.03494 Eigenvalues --- 0.03543 0.04229 0.06502 0.07906 0.10158 Eigenvalues --- 0.10357 0.10914 0.11042 0.11055 0.11433 Eigenvalues --- 0.14745 0.14842 0.15969 0.22848 0.23475 Eigenvalues --- 0.25892 0.26181 0.26996 0.27110 0.27499 Eigenvalues --- 0.27973 0.30211 0.36827 0.38619 0.42251 Eigenvalues --- 0.49965 0.52598 0.57558 0.61728 0.64484 Eigenvalues --- 0.70834 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D22 1 -0.51452 -0.51324 -0.30725 0.30522 -0.24374 D12 R19 R20 A29 A41 1 0.24266 -0.13048 -0.12905 0.10337 -0.08589 RFO step: Lambda0=1.490369448D-03 Lambda=-3.49270196D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02666733 RMS(Int)= 0.00086261 Iteration 2 RMS(Cart)= 0.00076858 RMS(Int)= 0.00028696 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00028696 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77391 0.00073 0.00000 -0.01681 -0.01712 2.75679 R2 2.76162 0.00004 0.00000 -0.00823 -0.00827 2.75335 R3 2.58010 0.00042 0.00000 0.01801 0.01797 2.59808 R4 2.76114 0.00003 0.00000 -0.00789 -0.00795 2.75319 R5 2.58124 0.00038 0.00000 0.01722 0.01706 2.59830 R6 2.55590 0.00000 0.00000 0.00475 0.00480 2.56070 R7 2.05988 -0.00001 0.00000 -0.00031 -0.00031 2.05957 R8 2.74286 0.00003 0.00000 -0.00687 -0.00677 2.73610 R9 2.05900 0.00000 0.00000 -0.00008 -0.00008 2.05892 R10 2.55579 0.00000 0.00000 0.00483 0.00489 2.56068 R11 2.05901 0.00000 0.00000 -0.00007 -0.00007 2.05894 R12 2.05986 -0.00001 0.00000 -0.00029 -0.00029 2.05957 R13 2.05124 -0.00007 0.00000 0.00071 0.00101 2.05226 R14 4.56564 0.00396 0.00000 -0.11611 -0.11639 4.44924 R15 2.04852 0.00003 0.00000 0.00023 0.00023 2.04875 R16 2.05194 -0.00010 0.00000 0.00021 0.00037 2.05231 R17 4.53534 0.00425 0.00000 -0.08734 -0.08750 4.44784 R18 2.04878 0.00003 0.00000 0.00009 0.00009 2.04887 R19 4.68111 0.00104 0.00000 -0.00601 -0.00576 4.67535 R20 4.67418 0.00112 0.00000 0.00005 0.00026 4.67444 R21 2.68767 0.00005 0.00000 0.00466 0.00466 2.69233 R22 2.69152 0.00003 0.00000 0.00392 0.00392 2.69544 A1 2.05576 -0.00008 0.00000 0.00363 0.00372 2.05947 A2 2.09755 0.00010 0.00000 -0.00822 -0.00895 2.08860 A3 2.11742 0.00001 0.00000 0.00164 0.00213 2.11954 A4 2.05613 -0.00007 0.00000 0.00341 0.00356 2.05969 A5 2.09658 0.00009 0.00000 -0.00754 -0.00839 2.08819 A6 2.11777 0.00002 0.00000 0.00136 0.00193 2.11970 A7 2.12113 -0.00001 0.00000 -0.00241 -0.00256 2.11858 A8 2.04127 0.00002 0.00000 0.00355 0.00362 2.04489 A9 2.12069 0.00000 0.00000 -0.00118 -0.00111 2.11957 A10 2.10587 0.00009 0.00000 -0.00119 -0.00119 2.10469 A11 2.12449 -0.00006 0.00000 -0.00185 -0.00185 2.12265 A12 2.05281 -0.00003 0.00000 0.00303 0.00303 2.05584 A13 2.10589 0.00009 0.00000 -0.00116 -0.00115 2.10474 A14 2.05278 -0.00003 0.00000 0.00305 0.00304 2.05582 A15 2.12451 -0.00006 0.00000 -0.00189 -0.00190 2.12262 A16 2.12121 -0.00001 0.00000 -0.00246 -0.00260 2.11861 A17 2.04114 0.00002 0.00000 0.00364 0.00371 2.04484 A18 2.12075 0.00000 0.00000 -0.00122 -0.00116 2.11959 A19 2.17828 0.00006 0.00000 -0.01041 -0.01160 2.16668 A20 1.57211 0.00076 0.00000 0.02811 0.02849 1.60060 A21 2.12165 0.00010 0.00000 -0.00749 -0.00750 2.11415 A22 1.94825 0.00001 0.00000 0.00208 0.00144 1.94968 A23 1.99885 -0.00025 0.00000 -0.02689 -0.02704 1.97181 A24 2.17650 0.00009 0.00000 -0.00928 -0.01024 2.16626 A25 1.57796 0.00072 0.00000 0.02303 0.02332 1.60128 A26 2.12107 0.00010 0.00000 -0.00721 -0.00716 2.11391 A27 1.94816 0.00002 0.00000 0.00204 0.00151 1.94967 A28 1.99018 -0.00019 0.00000 -0.01720 -0.01738 1.97280 A29 1.26127 -0.00090 0.00000 0.02335 0.02284 1.28410 A30 1.17057 -0.00050 0.00000 0.02142 0.02149 1.19207 A31 1.98932 0.00005 0.00000 -0.01128 -0.01115 1.97816 A32 1.85131 0.00022 0.00000 0.02589 0.02555 1.87685 A33 1.17257 -0.00051 0.00000 0.01926 0.01965 1.19222 A34 1.98384 0.00006 0.00000 -0.00373 -0.00352 1.98032 A35 1.85171 0.00022 0.00000 0.02556 0.02522 1.87692 A36 0.89971 -0.00009 0.00000 0.01660 0.01766 0.91737 A37 2.43537 -0.00018 0.00000 -0.00655 -0.00699 2.42838 A38 1.45409 0.00029 0.00000 0.02659 0.02653 1.48062 A39 2.43149 -0.00019 0.00000 -0.00058 -0.00075 2.43074 A40 1.45370 0.00029 0.00000 0.02703 0.02693 1.48063 A41 2.26775 -0.00004 0.00000 -0.03077 -0.03083 2.23692 D1 -0.00141 0.00000 0.00000 0.00213 0.00213 0.00072 D2 -2.97469 -0.00022 0.00000 0.02017 0.01995 -2.95474 D3 2.97343 0.00022 0.00000 -0.01721 -0.01700 2.95643 D4 0.00016 0.00001 0.00000 0.00083 0.00081 0.00097 D5 -0.01992 0.00007 0.00000 -0.00667 -0.00669 -0.02661 D6 3.13640 0.00007 0.00000 -0.00349 -0.00351 3.13289 D7 -2.99277 -0.00016 0.00000 0.01388 0.01391 -2.97885 D8 0.16355 -0.00016 0.00000 0.01706 0.01709 0.18064 D9 0.55257 -0.00100 0.00000 0.10982 0.10935 0.66191 D10 -0.81356 0.00003 0.00000 0.02713 0.02699 -0.78657 D11 -2.89412 -0.00024 0.00000 0.04280 0.04266 -2.85147 D12 -2.76177 -0.00078 0.00000 0.08994 0.08964 -2.67213 D13 2.15530 0.00025 0.00000 0.00725 0.00728 2.16257 D14 0.07473 -0.00002 0.00000 0.02292 0.02295 0.09768 D15 0.02193 -0.00007 0.00000 0.00367 0.00369 0.02562 D16 -3.13442 -0.00007 0.00000 0.00061 0.00062 -3.13381 D17 2.99305 0.00016 0.00000 -0.01550 -0.01551 2.97754 D18 -0.16330 0.00016 0.00000 -0.01856 -0.01858 -0.18188 D19 -0.56256 0.00106 0.00000 -0.10134 -0.10093 -0.66349 D20 0.82048 -0.00011 0.00000 -0.03504 -0.03479 0.78569 D21 2.89436 0.00021 0.00000 -0.04235 -0.04217 2.85219 D22 2.75340 0.00085 0.00000 -0.08281 -0.08259 2.67081 D23 -2.14674 -0.00032 0.00000 -0.01651 -0.01645 -2.16319 D24 -0.07286 0.00000 0.00000 -0.02382 -0.02383 -0.09670 D25 -0.02163 0.00007 0.00000 -0.00514 -0.00514 -0.02677 D26 3.12428 0.00002 0.00000 -0.00436 -0.00436 3.11992 D27 3.13540 0.00007 0.00000 -0.00198 -0.00198 3.13342 D28 -0.00188 0.00002 0.00000 -0.00119 -0.00119 -0.00307 D29 -0.00036 0.00000 0.00000 0.00061 0.00060 0.00024 D30 -3.13776 -0.00005 0.00000 0.00130 0.00130 -3.13646 D31 3.13709 0.00005 0.00000 -0.00016 -0.00017 3.13692 D32 -0.00031 0.00000 0.00000 0.00053 0.00053 0.00022 D33 0.02141 -0.00007 0.00000 0.00539 0.00539 0.02680 D34 -3.13558 -0.00007 0.00000 0.00211 0.00211 -3.13347 D35 -3.12455 -0.00002 0.00000 0.00468 0.00468 -3.11988 D36 0.00164 -0.00002 0.00000 0.00139 0.00140 0.00304 D37 0.89558 -0.00056 0.00000 -0.02001 -0.02003 0.87555 D38 1.36464 -0.00062 0.00000 -0.02099 -0.02110 1.34354 D39 -0.99987 -0.00030 0.00000 -0.02643 -0.02628 -1.02615 D40 2.67873 -0.00059 0.00000 0.00585 0.00622 2.68495 D41 3.08011 -0.00010 0.00000 -0.02156 -0.02184 3.05828 D42 -2.73401 -0.00015 0.00000 -0.02254 -0.02291 -2.75692 D43 1.18466 0.00017 0.00000 -0.02799 -0.02809 1.15658 D44 -1.41992 -0.00013 0.00000 0.00430 0.00441 -1.41551 D45 -0.89566 0.00055 0.00000 0.02019 0.02031 -0.87535 D46 -1.36313 0.00059 0.00000 0.01951 0.01990 -1.34323 D47 1.00689 0.00028 0.00000 0.01664 0.01673 1.02362 D48 -2.67828 0.00057 0.00000 -0.00613 -0.00638 -2.68466 D49 -3.07998 0.00010 0.00000 0.02129 0.02147 -3.05850 D50 2.73574 0.00014 0.00000 0.02061 0.02106 2.75680 D51 -1.17742 -0.00017 0.00000 0.01774 0.01789 -1.15953 D52 1.42059 0.00012 0.00000 -0.00502 -0.00522 1.41537 Item Value Threshold Converged? Maximum Force 0.004250 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.128892 0.001800 NO RMS Displacement 0.026680 0.001200 NO Predicted change in Energy= 6.170244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959207 0.628999 0.007350 2 6 0 -0.955002 -0.829708 -0.011032 3 6 0 -2.095641 -1.524628 0.570920 4 6 0 -3.147152 -0.844616 1.088713 5 6 0 -3.151123 0.603136 1.107548 6 6 0 -2.103559 1.302202 0.607464 7 6 0 0.182890 1.317083 -0.327831 8 6 0 0.191714 -1.502112 -0.362355 9 1 0 -2.074721 -2.614210 0.556498 10 1 0 -4.010976 -1.360465 1.506796 11 1 0 -4.017658 1.103167 1.539046 12 1 0 -2.088674 2.391890 0.621367 13 1 0 0.868087 1.014564 -1.114215 14 1 0 0.874755 -1.175949 -1.141169 15 16 0 1.512749 -0.105405 0.995568 16 8 0 1.129700 -0.121206 2.367736 17 8 0 2.829867 -0.094613 0.448210 18 1 0 0.301177 2.364411 -0.073863 19 1 0 0.315732 -2.555012 -0.135322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458829 0.000000 3 C 2.499441 1.456928 0.000000 4 C 2.850963 2.452586 1.355065 0.000000 5 C 2.452672 2.850826 2.435034 1.447880 0.000000 6 C 1.457011 2.499353 2.827078 2.435059 1.355052 7 C 1.374842 2.450280 3.751637 4.215295 3.699415 8 C 2.450088 1.374959 2.470527 3.699449 4.215120 9 H 3.473376 2.181813 1.089878 2.136545 3.437094 10 H 3.939492 3.453184 2.138065 1.089535 2.180476 11 H 3.453267 3.939367 3.396576 2.180467 1.089544 12 H 2.181856 3.473303 3.916849 3.437114 2.136541 13 H 2.178433 2.818157 4.250984 4.942831 4.610808 14 H 2.817863 2.178326 3.446169 4.610628 4.942627 15 S 2.761610 2.761821 3.900641 4.719087 4.718715 16 O 3.240024 3.241372 3.949805 4.522243 4.520861 17 O 3.882661 3.882847 5.130364 6.057846 6.057542 18 H 2.146350 3.432831 4.613579 4.851845 4.051690 19 H 3.432747 2.146366 2.715730 4.051578 4.851568 6 7 8 9 10 6 C 0.000000 7 C 2.470395 0.000000 8 C 3.751400 2.819420 0.000000 9 H 3.916850 4.618865 2.686593 0.000000 10 H 3.396591 5.303172 4.601781 2.494800 0.000000 11 H 2.138045 4.601695 5.302982 4.308051 2.463852 12 H 1.089878 2.686297 4.618563 5.006540 4.308062 13 H 3.446389 1.086007 2.712274 4.961795 6.026252 14 H 4.250801 2.712084 1.086038 3.694602 5.560228 15 S 3.899958 2.354439 2.353694 4.399639 5.687536 16 O 3.946975 3.198625 3.200018 4.445668 5.357567 17 O 5.129830 3.098647 3.098051 5.514987 7.037053 18 H 2.715741 1.084153 3.878815 5.552379 5.913362 19 H 4.613329 3.879152 1.084215 2.489255 4.779529 11 12 13 14 15 11 H 0.000000 12 H 2.494779 0.000000 13 H 5.560409 3.694821 0.000000 14 H 6.026079 4.961644 2.190689 0.000000 15 S 5.686952 4.398495 2.474086 2.473609 0.000000 16 O 5.355475 4.441102 3.671838 3.672859 1.424718 17 O 7.036562 5.514048 2.742267 2.741875 1.426365 18 H 4.779597 2.489073 1.796052 3.741962 2.951539 19 H 5.913041 5.552079 3.742352 1.796121 2.951666 16 17 18 19 16 O 0.000000 17 O 2.564343 0.000000 18 H 3.581361 3.565618 0.000000 19 H 3.584864 3.565802 4.919828 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656112 0.728447 -0.645953 2 6 0 -0.656535 -0.730381 -0.644180 3 6 0 -1.802409 -1.413580 -0.058646 4 6 0 -2.854375 -0.723152 0.444226 5 6 0 -2.853756 0.724727 0.443059 6 6 0 -1.801365 1.413497 -0.061159 7 6 0 0.489923 1.408214 -0.984642 8 6 0 0.489798 -1.411202 -0.980210 9 1 0 -1.784943 -2.503318 -0.057920 10 1 0 -3.722013 -1.230439 0.864881 11 1 0 -3.720886 1.233413 0.863094 12 1 0 -1.783024 2.503220 -0.062218 13 1 0 1.178191 1.092692 -1.763194 14 1 0 1.177907 -1.097995 -1.759881 15 16 0 1.808314 -0.000055 0.365174 16 8 0 1.418130 0.004318 1.735415 17 8 0 3.128271 -0.000996 -0.175409 18 1 0 0.610286 2.458572 -0.744539 19 1 0 0.609233 -2.461252 -0.738025 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0153601 0.7019011 0.6547597 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 337.8701646482 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 2\hnt14_tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007636 0.000321 0.001034 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.395764995989E-02 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002070034 -0.001586651 0.000853794 2 6 -0.001948477 0.001559301 0.000884394 3 6 0.000676712 0.000034800 -0.000567283 4 6 -0.000368777 0.000781077 0.000159931 5 6 -0.000371129 -0.000787927 0.000144915 6 6 0.000692786 -0.000022168 -0.000600617 7 6 0.002986045 0.000171243 0.000776673 8 6 0.002839125 -0.000218697 0.000683321 9 1 0.000009942 0.000014495 0.000012047 10 1 0.000018933 0.000011125 0.000012198 11 1 0.000020533 -0.000011638 0.000012546 12 1 0.000008531 -0.000013758 0.000011975 13 1 -0.000267235 0.000101561 -0.000410902 14 1 -0.000235665 -0.000096260 -0.000389835 15 16 -0.001723538 0.000068144 -0.001238298 16 8 0.000132244 -0.000030732 -0.000228810 17 8 -0.000234470 -0.000016296 0.000020567 18 1 -0.000099439 0.000085159 -0.000084458 19 1 -0.000066087 -0.000042777 -0.000052158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002986045 RMS 0.000847878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001919519 RMS 0.000351101 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 --- -0.03201 0.00504 0.00579 0.00689 0.00817 Eigenvalues --- 0.00861 0.01052 0.01339 0.01589 0.01610 Eigenvalues --- 0.01717 0.01960 0.02034 0.02225 0.02300 Eigenvalues --- 0.02547 0.02864 0.03012 0.03170 0.03493 Eigenvalues --- 0.03563 0.04281 0.06492 0.07887 0.10140 Eigenvalues --- 0.10357 0.10913 0.11041 0.11055 0.11427 Eigenvalues --- 0.14745 0.14840 0.15962 0.22837 0.23464 Eigenvalues --- 0.25890 0.26180 0.26989 0.27107 0.27498 Eigenvalues --- 0.27973 0.30195 0.36699 0.38617 0.42247 Eigenvalues --- 0.49965 0.52593 0.57553 0.61574 0.64483 Eigenvalues --- 0.70828 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.52458 -0.51766 0.30182 -0.30066 0.24808 D22 R19 R20 A29 R1 1 -0.24684 -0.11518 -0.11321 0.10694 -0.08330 RFO step: Lambda0=1.627163438D-04 Lambda=-5.14894251D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00657326 RMS(Int)= 0.00004651 Iteration 2 RMS(Cart)= 0.00004857 RMS(Int)= 0.00001733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75679 -0.00095 0.00000 0.00246 0.00244 2.75923 R2 2.75335 -0.00053 0.00000 0.00079 0.00079 2.75414 R3 2.59808 0.00192 0.00000 -0.00157 -0.00157 2.59650 R4 2.75319 -0.00050 0.00000 0.00092 0.00092 2.75412 R5 2.59830 0.00186 0.00000 -0.00169 -0.00170 2.59659 R6 2.56070 0.00040 0.00000 -0.00041 -0.00041 2.56029 R7 2.05957 -0.00001 0.00000 0.00004 0.00004 2.05961 R8 2.73610 -0.00067 0.00000 0.00031 0.00031 2.73640 R9 2.05892 -0.00002 0.00000 0.00000 0.00000 2.05892 R10 2.56068 0.00040 0.00000 -0.00039 -0.00039 2.56028 R11 2.05894 -0.00002 0.00000 -0.00002 -0.00002 2.05892 R12 2.05957 -0.00001 0.00000 0.00004 0.00004 2.05961 R13 2.05226 0.00004 0.00000 -0.00031 -0.00030 2.05196 R14 4.44924 -0.00111 0.00000 0.03258 0.03258 4.48183 R15 2.04875 0.00005 0.00000 -0.00033 -0.00033 2.04842 R16 2.05231 0.00005 0.00000 -0.00032 -0.00031 2.05200 R17 4.44784 -0.00110 0.00000 0.03237 0.03237 4.48021 R18 2.04887 0.00002 0.00000 -0.00044 -0.00044 2.04843 R19 4.67535 -0.00004 0.00000 0.01273 0.01273 4.68808 R20 4.67444 -0.00005 0.00000 0.01338 0.01339 4.68783 R21 2.69233 -0.00026 0.00000 -0.00183 -0.00183 2.69049 R22 2.69544 -0.00022 0.00000 -0.00149 -0.00149 2.69395 A1 2.05947 0.00013 0.00000 -0.00054 -0.00053 2.05894 A2 2.08860 -0.00011 0.00000 0.00328 0.00324 2.09184 A3 2.11954 -0.00002 0.00000 -0.00133 -0.00132 2.11822 A4 2.05969 0.00011 0.00000 -0.00073 -0.00073 2.05896 A5 2.08819 -0.00007 0.00000 0.00366 0.00361 2.09180 A6 2.11970 -0.00003 0.00000 -0.00147 -0.00146 2.11824 A7 2.11858 0.00002 0.00000 0.00061 0.00060 2.11918 A8 2.04489 -0.00001 0.00000 -0.00048 -0.00048 2.04441 A9 2.11957 -0.00001 0.00000 -0.00011 -0.00011 2.11946 A10 2.10469 -0.00013 0.00000 0.00009 0.00009 2.10477 A11 2.12265 0.00007 0.00000 0.00013 0.00013 2.12277 A12 2.05584 0.00006 0.00000 -0.00022 -0.00022 2.05563 A13 2.10474 -0.00014 0.00000 0.00004 0.00004 2.10477 A14 2.05582 0.00006 0.00000 -0.00019 -0.00019 2.05563 A15 2.12262 0.00007 0.00000 0.00016 0.00016 2.12277 A16 2.11861 0.00002 0.00000 0.00058 0.00057 2.11918 A17 2.04484 -0.00001 0.00000 -0.00044 -0.00044 2.04441 A18 2.11959 -0.00001 0.00000 -0.00013 -0.00012 2.11947 A19 2.16668 -0.00029 0.00000 0.00043 0.00038 2.16707 A20 1.60060 -0.00027 0.00000 -0.00783 -0.00781 1.59279 A21 2.11415 -0.00004 0.00000 0.00131 0.00133 2.11547 A22 1.94968 0.00018 0.00000 0.00147 0.00146 1.95114 A23 1.97181 0.00023 0.00000 0.00767 0.00766 1.97947 A24 2.16626 -0.00027 0.00000 0.00075 0.00070 2.16696 A25 1.60128 -0.00027 0.00000 -0.00824 -0.00822 1.59306 A26 2.11391 -0.00003 0.00000 0.00155 0.00156 2.11547 A27 1.94967 0.00016 0.00000 0.00148 0.00146 1.95113 A28 1.97280 0.00020 0.00000 0.00613 0.00612 1.97892 A29 1.28410 0.00051 0.00000 -0.00628 -0.00630 1.27780 A30 1.19207 0.00024 0.00000 -0.00675 -0.00673 1.18534 A31 1.97816 0.00003 0.00000 0.00607 0.00607 1.98423 A32 1.87685 -0.00019 0.00000 -0.00976 -0.00979 1.86706 A33 1.19222 0.00023 0.00000 -0.00680 -0.00678 1.18544 A34 1.98032 0.00000 0.00000 0.00294 0.00295 1.98327 A35 1.87692 -0.00020 0.00000 -0.00992 -0.00995 1.86697 A36 0.91737 0.00004 0.00000 -0.00603 -0.00598 0.91139 A37 2.42838 0.00008 0.00000 0.00429 0.00428 2.43266 A38 1.48062 -0.00012 0.00000 -0.00926 -0.00928 1.47134 A39 2.43074 0.00006 0.00000 0.00099 0.00099 2.43174 A40 1.48063 -0.00014 0.00000 -0.00936 -0.00938 1.47125 A41 2.23692 0.00003 0.00000 0.00900 0.00900 2.24592 D1 0.00072 -0.00001 0.00000 -0.00086 -0.00086 -0.00014 D2 -2.95474 0.00001 0.00000 -0.00927 -0.00929 -2.96403 D3 2.95643 -0.00002 0.00000 0.00735 0.00737 2.96379 D4 0.00097 -0.00001 0.00000 -0.00107 -0.00107 -0.00010 D5 -0.02661 0.00000 0.00000 0.00146 0.00146 -0.02515 D6 3.13289 -0.00002 0.00000 0.00062 0.00062 3.13351 D7 -2.97885 0.00003 0.00000 -0.00741 -0.00740 -2.98626 D8 0.18064 0.00001 0.00000 -0.00825 -0.00825 0.17240 D9 0.66191 0.00048 0.00000 -0.02361 -0.02362 0.63829 D10 -0.78657 0.00006 0.00000 -0.00798 -0.00800 -0.79457 D11 -2.85147 -0.00003 0.00000 -0.01233 -0.01235 -2.86381 D12 -2.67213 0.00048 0.00000 -0.01500 -0.01501 -2.68713 D13 2.16257 0.00005 0.00000 0.00062 0.00062 2.16319 D14 0.09768 -0.00003 0.00000 -0.00373 -0.00373 0.09395 D15 0.02562 0.00001 0.00000 -0.00028 -0.00028 0.02534 D16 -3.13381 0.00002 0.00000 0.00049 0.00050 -3.13331 D17 2.97754 -0.00001 0.00000 0.00887 0.00886 2.98641 D18 -0.18188 0.00000 0.00000 0.00965 0.00964 -0.17225 D19 -0.66349 -0.00045 0.00000 0.02474 0.02476 -0.63873 D20 0.78569 -0.00005 0.00000 0.00936 0.00938 0.79507 D21 2.85219 -0.00001 0.00000 0.01163 0.01164 2.86383 D22 2.67081 -0.00045 0.00000 0.01592 0.01592 2.68673 D23 -2.16319 -0.00005 0.00000 0.00054 0.00054 -2.16265 D24 -0.09670 -0.00001 0.00000 0.00281 0.00280 -0.09389 D25 -0.02677 0.00000 0.00000 0.00086 0.00086 -0.02591 D26 3.11992 0.00001 0.00000 0.00085 0.00085 3.12078 D27 3.13342 -0.00001 0.00000 0.00006 0.00006 3.13347 D28 -0.00307 0.00000 0.00000 0.00005 0.00005 -0.00302 D29 0.00024 0.00000 0.00000 -0.00028 -0.00028 -0.00004 D30 -3.13646 0.00002 0.00000 -0.00027 -0.00026 -3.13673 D31 3.13692 -0.00002 0.00000 -0.00027 -0.00027 3.13665 D32 0.00022 0.00000 0.00000 -0.00026 -0.00026 -0.00004 D33 0.02680 0.00000 0.00000 -0.00090 -0.00090 0.02590 D34 -3.13347 0.00002 0.00000 -0.00003 -0.00003 -3.13349 D35 -3.11988 -0.00002 0.00000 -0.00092 -0.00092 -3.12080 D36 0.00304 0.00000 0.00000 -0.00004 -0.00004 0.00300 D37 0.87555 0.00023 0.00000 0.00508 0.00506 0.88061 D38 1.34354 0.00015 0.00000 0.00396 0.00395 1.34749 D39 -1.02615 0.00004 0.00000 0.00506 0.00507 -1.02108 D40 2.68495 0.00019 0.00000 -0.00495 -0.00491 2.68005 D41 3.05828 0.00011 0.00000 0.00491 0.00488 3.06316 D42 -2.75692 0.00004 0.00000 0.00380 0.00378 -2.75314 D43 1.15658 -0.00007 0.00000 0.00490 0.00489 1.16147 D44 -1.41551 0.00008 0.00000 -0.00511 -0.00508 -1.42059 D45 -0.87535 -0.00023 0.00000 -0.00531 -0.00529 -0.88064 D46 -1.34323 -0.00015 0.00000 -0.00424 -0.00423 -1.34746 D47 1.02362 -0.00001 0.00000 -0.00135 -0.00135 1.02228 D48 -2.68466 -0.00021 0.00000 0.00450 0.00446 -2.68020 D49 -3.05850 -0.00012 0.00000 -0.00468 -0.00465 -3.06315 D50 2.75680 -0.00004 0.00000 -0.00360 -0.00358 2.75322 D51 -1.15953 0.00010 0.00000 -0.00072 -0.00070 -1.16023 D52 1.41537 -0.00009 0.00000 0.00514 0.00510 1.42048 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.031170 0.001800 NO RMS Displacement 0.006575 0.001200 NO Predicted change in Energy= 5.598991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957093 0.629948 0.008802 2 6 0 -0.952572 -0.830051 -0.009409 3 6 0 -2.094163 -1.524435 0.572538 4 6 0 -3.145662 -0.844532 1.089932 5 6 0 -3.150207 0.603392 1.107895 6 6 0 -2.103020 1.302506 0.607652 7 6 0 0.179644 1.321752 -0.333450 8 6 0 0.188431 -1.506030 -0.368856 9 1 0 -2.073031 -2.614043 0.558821 10 1 0 -4.009335 -1.360265 1.508469 11 1 0 -4.017084 1.103150 1.538998 12 1 0 -2.088734 2.392229 0.620956 13 1 0 0.871707 1.011270 -1.110442 14 1 0 0.878151 -1.172050 -1.138184 15 16 0 1.515645 -0.105751 1.009013 16 8 0 1.132437 -0.125338 2.380081 17 8 0 2.827234 -0.094915 0.450545 18 1 0 0.292625 2.372004 -0.090118 19 1 0 0.307984 -2.561311 -0.151817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460120 0.000000 3 C 2.500419 1.457416 0.000000 4 C 2.851801 2.453244 1.354849 0.000000 5 C 2.453255 2.851794 2.435054 1.448043 0.000000 6 C 1.457430 2.500419 2.827173 2.435050 1.354844 7 C 1.374009 2.452992 3.753904 4.216214 3.698841 8 C 2.453009 1.374058 2.469169 3.698894 4.216273 9 H 3.474381 2.181959 1.089899 2.136302 3.437104 10 H 3.940320 3.453821 2.137943 1.089534 2.180484 11 H 3.453833 3.940313 3.396451 2.180482 1.089534 12 H 2.181966 3.474379 3.916967 3.437100 2.136299 13 H 2.177756 2.816155 4.249542 4.942155 4.611201 14 H 2.816185 2.177761 3.447520 4.611165 4.942139 15 S 2.766967 2.766566 3.903061 4.720183 4.720470 16 O 3.249547 3.248622 3.954192 4.525909 4.526648 17 O 3.878362 3.878004 5.126261 6.053613 6.053887 18 H 2.146239 3.436596 4.617154 4.853910 4.051706 19 H 3.436620 2.146286 2.714795 4.051783 4.854000 6 7 8 9 10 6 C 0.000000 7 C 2.469129 0.000000 8 C 3.753956 2.828017 0.000000 9 H 3.916968 4.621815 2.683745 0.000000 10 H 3.396447 5.304095 4.600742 2.494606 0.000000 11 H 2.137941 4.600693 5.304157 4.307855 2.463616 12 H 1.089898 2.683719 4.621864 5.006683 4.307853 13 H 3.447559 1.085848 2.711755 4.959921 6.025565 14 H 4.249559 2.711929 1.085874 3.697113 5.561269 15 S 3.903718 2.371681 2.370823 4.401454 5.687588 16 O 3.955808 3.219493 3.217780 4.448108 5.359344 17 O 5.126877 3.103438 3.102570 5.510928 7.032708 18 H 2.714743 1.083977 3.889435 5.556809 5.915418 19 H 4.617230 3.889426 1.083982 2.485362 4.778944 11 12 13 14 15 11 H 0.000000 12 H 2.494607 0.000000 13 H 5.561318 3.697160 0.000000 14 H 6.025543 4.959946 2.183506 0.000000 15 S 5.688006 4.402503 2.480823 2.480695 0.000000 16 O 5.360426 4.450685 3.680164 3.679464 1.423748 17 O 7.033120 5.511956 2.735765 2.735544 1.425577 18 H 4.778871 2.485338 1.796662 3.741872 2.973742 19 H 5.915518 5.556887 3.741668 1.796679 2.972498 16 17 18 19 16 O 0.000000 17 O 2.568341 0.000000 18 H 3.611632 3.578023 0.000000 19 H 3.608905 3.576669 4.933725 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656214 0.730867 -0.644666 2 6 0 -0.655783 -0.729252 -0.645993 3 6 0 -1.801160 -1.413657 -0.059678 4 6 0 -2.852340 -0.724870 0.446493 5 6 0 -2.852828 0.723173 0.447711 6 6 0 -1.802097 1.413515 -0.057258 7 6 0 0.483550 1.415476 -0.991289 8 6 0 0.484415 -1.412539 -0.993991 9 1 0 -1.783081 -2.503405 -0.060737 10 1 0 -3.718781 -1.233305 0.868225 11 1 0 -3.719628 1.230311 0.870265 12 1 0 -1.784756 2.503275 -0.056501 13 1 0 1.177159 1.094091 -1.762447 14 1 0 1.177488 -1.089413 -1.764939 15 16 0 1.811278 -0.000149 0.371802 16 8 0 1.423722 -0.002805 1.741784 17 8 0 3.124636 0.000551 -0.182600 18 1 0 0.598752 2.468152 -0.759752 19 1 0 0.600290 -2.465571 -0.764396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0027478 0.7009224 0.6546133 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 337.6730822640 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 2\hnt14_tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001282 -0.000514 -0.000124 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399932918759E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350215 0.000292643 -0.000141856 2 6 0.000359907 -0.000298683 -0.000158133 3 6 -0.000131750 -0.000014657 0.000110274 4 6 0.000067730 -0.000147456 -0.000026889 5 6 0.000065503 0.000148639 -0.000023408 6 6 -0.000131920 0.000011452 0.000113136 7 6 -0.000583226 0.000022258 -0.000200370 8 6 -0.000593008 -0.000013311 -0.000202594 9 1 -0.000001208 -0.000002470 -0.000002364 10 1 -0.000004099 -0.000001669 -0.000002024 11 1 -0.000004010 0.000001561 -0.000002210 12 1 -0.000001239 0.000002403 -0.000002166 13 1 0.000070336 -0.000029615 0.000095204 14 1 0.000065630 0.000026089 0.000096523 15 16 0.000411494 -0.000011992 0.000273603 16 8 -0.000039975 0.000010603 0.000037887 17 8 0.000054513 0.000005571 0.000004891 18 1 0.000025009 -0.000015141 0.000016480 19 1 0.000020098 0.000013777 0.000014016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593008 RMS 0.000169704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327220 RMS 0.000069015 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04080 0.00505 0.00580 0.00694 0.00825 Eigenvalues --- 0.00859 0.01052 0.01340 0.01578 0.01601 Eigenvalues --- 0.01728 0.01960 0.02128 0.02225 0.02301 Eigenvalues --- 0.02547 0.02864 0.03021 0.03190 0.03494 Eigenvalues --- 0.03581 0.04326 0.06496 0.07894 0.10185 Eigenvalues --- 0.10357 0.10914 0.11042 0.11055 0.11430 Eigenvalues --- 0.14745 0.14841 0.15967 0.22841 0.23467 Eigenvalues --- 0.25890 0.26181 0.26990 0.27108 0.27498 Eigenvalues --- 0.27973 0.30196 0.36694 0.38618 0.42247 Eigenvalues --- 0.49965 0.52592 0.57556 0.61557 0.64484 Eigenvalues --- 0.70827 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D9 D22 1 -0.52578 -0.52433 -0.29856 0.29793 -0.24576 D12 R20 R19 A29 R5 1 0.24526 -0.11085 -0.11063 0.11035 0.09073 RFO step: Lambda0=6.634035895D-06 Lambda=-2.05841895D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126173 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75923 0.00020 0.00000 -0.00050 -0.00050 2.75872 R2 2.75414 0.00011 0.00000 -0.00022 -0.00022 2.75392 R3 2.59650 -0.00031 0.00000 0.00049 0.00049 2.59700 R4 2.75412 0.00010 0.00000 -0.00020 -0.00020 2.75391 R5 2.59659 -0.00033 0.00000 0.00042 0.00042 2.59701 R6 2.56029 -0.00007 0.00000 0.00011 0.00011 2.56041 R7 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R8 2.73640 0.00013 0.00000 -0.00011 -0.00011 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56028 -0.00007 0.00000 0.00012 0.00012 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.05196 0.00000 0.00000 0.00007 0.00007 2.05203 R14 4.48183 0.00026 0.00000 -0.00663 -0.00663 4.47519 R15 2.04842 -0.00001 0.00000 0.00005 0.00005 2.04847 R16 2.05200 0.00000 0.00000 0.00003 0.00003 2.05204 R17 4.48021 0.00027 0.00000 -0.00518 -0.00518 4.47503 R18 2.04843 -0.00001 0.00000 0.00004 0.00004 2.04847 R19 4.68808 0.00000 0.00000 -0.00271 -0.00271 4.68536 R20 4.68783 0.00001 0.00000 -0.00249 -0.00249 4.68534 R21 2.69049 0.00005 0.00000 0.00033 0.00033 2.69083 R22 2.69395 0.00005 0.00000 0.00025 0.00025 2.69420 A1 2.05894 -0.00002 0.00000 0.00014 0.00014 2.05908 A2 2.09184 0.00001 0.00000 -0.00064 -0.00065 2.09119 A3 2.11822 0.00001 0.00000 0.00027 0.00027 2.11850 A4 2.05896 -0.00002 0.00000 0.00014 0.00014 2.05909 A5 2.09180 0.00001 0.00000 -0.00063 -0.00063 2.09117 A6 2.11824 0.00001 0.00000 0.00026 0.00027 2.11850 A7 2.11918 0.00000 0.00000 -0.00013 -0.00013 2.11905 A8 2.04441 0.00000 0.00000 0.00011 0.00011 2.04452 A9 2.11946 0.00000 0.00000 0.00002 0.00002 2.11948 A10 2.10477 0.00003 0.00000 -0.00001 -0.00001 2.10476 A11 2.12277 -0.00001 0.00000 -0.00004 -0.00004 2.12273 A12 2.05563 -0.00001 0.00000 0.00005 0.00005 2.05568 A13 2.10477 0.00003 0.00000 -0.00001 -0.00001 2.10477 A14 2.05563 -0.00001 0.00000 0.00005 0.00005 2.05568 A15 2.12277 -0.00001 0.00000 -0.00004 -0.00004 2.12273 A16 2.11918 -0.00001 0.00000 -0.00013 -0.00013 2.11905 A17 2.04441 0.00000 0.00000 0.00011 0.00011 2.04452 A18 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A19 2.16707 0.00006 0.00000 -0.00015 -0.00015 2.16691 A20 1.59279 0.00006 0.00000 0.00153 0.00153 1.59432 A21 2.11547 0.00001 0.00000 -0.00025 -0.00025 2.11522 A22 1.95114 -0.00003 0.00000 -0.00021 -0.00022 1.95092 A23 1.97947 -0.00005 0.00000 -0.00150 -0.00150 1.97797 A24 2.16696 0.00006 0.00000 -0.00007 -0.00007 2.16688 A25 1.59306 0.00007 0.00000 0.00130 0.00130 1.59436 A26 2.11547 0.00000 0.00000 -0.00026 -0.00026 2.11521 A27 1.95113 -0.00003 0.00000 -0.00020 -0.00020 1.95093 A28 1.97892 -0.00004 0.00000 -0.00096 -0.00096 1.97796 A29 1.27780 -0.00011 0.00000 0.00115 0.00115 1.27895 A30 1.18534 -0.00004 0.00000 0.00123 0.00123 1.18657 A31 1.98423 -0.00002 0.00000 -0.00185 -0.00185 1.98238 A32 1.86706 0.00004 0.00000 0.00227 0.00227 1.86934 A33 1.18544 -0.00004 0.00000 0.00114 0.00114 1.18658 A34 1.98327 -0.00001 0.00000 -0.00079 -0.00079 1.98247 A35 1.86697 0.00005 0.00000 0.00236 0.00236 1.86933 A36 0.91139 0.00000 0.00000 0.00100 0.00100 0.91240 A37 2.43266 -0.00002 0.00000 -0.00146 -0.00146 2.43120 A38 1.47134 0.00003 0.00000 0.00226 0.00225 1.47359 A39 2.43174 -0.00002 0.00000 -0.00043 -0.00043 2.43130 A40 1.47125 0.00003 0.00000 0.00234 0.00234 1.47359 A41 2.24592 -0.00001 0.00000 -0.00164 -0.00164 2.24428 D1 -0.00014 0.00000 0.00000 0.00015 0.00015 0.00001 D2 -2.96403 0.00000 0.00000 0.00152 0.00152 -2.96251 D3 2.96379 0.00001 0.00000 -0.00126 -0.00126 2.96254 D4 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00002 D5 -0.02515 0.00000 0.00000 -0.00020 -0.00020 -0.02535 D6 3.13351 0.00000 0.00000 -0.00011 -0.00011 3.13339 D7 -2.98626 0.00000 0.00000 0.00132 0.00132 -2.98493 D8 0.17240 0.00000 0.00000 0.00141 0.00141 0.17381 D9 0.63829 -0.00011 0.00000 0.00437 0.00437 0.64266 D10 -0.79457 -0.00001 0.00000 0.00130 0.00130 -0.79327 D11 -2.86381 0.00000 0.00000 0.00214 0.00214 -2.86167 D12 -2.68713 -0.00011 0.00000 0.00290 0.00290 -2.68424 D13 2.16319 -0.00001 0.00000 -0.00017 -0.00017 2.16302 D14 0.09395 0.00001 0.00000 0.00067 0.00067 0.09462 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13331 0.00000 0.00000 -0.00010 -0.00010 -3.13340 D17 2.98641 0.00000 0.00000 -0.00150 -0.00150 2.98491 D18 -0.17225 0.00000 0.00000 -0.00159 -0.00159 -0.17383 D19 -0.63873 0.00011 0.00000 -0.00401 -0.00401 -0.64275 D20 0.79507 0.00000 0.00000 -0.00178 -0.00178 0.79329 D21 2.86383 0.00000 0.00000 -0.00213 -0.00213 2.86170 D22 2.68673 0.00011 0.00000 -0.00257 -0.00257 2.68416 D23 -2.16265 0.00000 0.00000 -0.00034 -0.00034 -2.16299 D24 -0.09389 -0.00001 0.00000 -0.00068 -0.00068 -0.09458 D25 -0.02591 0.00000 0.00000 -0.00009 -0.00009 -0.02600 D26 3.12078 0.00000 0.00000 -0.00010 -0.00010 3.12068 D27 3.13347 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D30 -3.13673 0.00000 0.00000 0.00004 0.00004 -3.13669 D31 3.13665 0.00000 0.00000 0.00005 0.00005 3.13670 D32 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D33 0.02590 0.00000 0.00000 0.00011 0.00011 0.02600 D34 -3.13349 0.00000 0.00000 0.00001 0.00001 -3.13348 D35 -3.12080 0.00000 0.00000 0.00011 0.00011 -3.12068 D36 0.00300 0.00000 0.00000 0.00002 0.00002 0.00302 D37 0.88061 -0.00005 0.00000 -0.00085 -0.00085 0.87976 D38 1.34749 -0.00003 0.00000 -0.00067 -0.00067 1.34682 D39 -1.02108 -0.00001 0.00000 -0.00070 -0.00070 -1.02178 D40 2.68005 -0.00003 0.00000 0.00142 0.00142 2.68147 D41 3.06316 -0.00002 0.00000 -0.00080 -0.00080 3.06236 D42 -2.75314 -0.00001 0.00000 -0.00062 -0.00062 -2.75377 D43 1.16147 0.00002 0.00000 -0.00065 -0.00065 1.16082 D44 -1.42059 -0.00001 0.00000 0.00147 0.00147 -1.41912 D45 -0.88064 0.00005 0.00000 0.00088 0.00089 -0.87975 D46 -1.34746 0.00003 0.00000 0.00065 0.00065 -1.34681 D47 1.02228 -0.00001 0.00000 -0.00061 -0.00061 1.02167 D48 -2.68020 0.00004 0.00000 -0.00127 -0.00127 -2.68147 D49 -3.06315 0.00002 0.00000 0.00079 0.00079 -3.06236 D50 2.75322 0.00001 0.00000 0.00055 0.00055 2.75376 D51 -1.16023 -0.00003 0.00000 -0.00071 -0.00071 -1.16094 D52 1.42048 0.00002 0.00000 -0.00137 -0.00137 1.41911 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.005557 0.001800 NO RMS Displacement 0.001262 0.001200 NO Predicted change in Energy= 2.288340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957465 0.629665 0.008646 2 6 0 -0.953076 -0.830067 -0.009705 3 6 0 -2.094509 -1.524529 0.572187 4 6 0 -3.145951 -0.844558 1.089766 5 6 0 -3.150306 0.603307 1.107976 6 6 0 -2.103015 1.302393 0.607738 7 6 0 0.180384 1.320750 -0.332411 8 6 0 0.188911 -1.505487 -0.367925 9 1 0 -2.073491 -2.614129 0.558265 10 1 0 -4.009654 -1.360295 1.508235 11 1 0 -4.017062 1.103152 1.539221 12 1 0 -2.088553 2.392106 0.621224 13 1 0 0.871013 1.011617 -1.111270 14 1 0 0.877560 -1.172723 -1.138764 15 16 0 1.515193 -0.105474 1.006395 16 8 0 1.131160 -0.123778 2.377433 17 8 0 2.828130 -0.094547 0.450768 18 1 0 0.294418 2.370473 -0.087177 19 1 0 0.309269 -2.560346 -0.149173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459854 0.000000 3 C 2.500200 1.457308 0.000000 4 C 2.851600 2.453110 1.354909 0.000000 5 C 2.453114 2.851594 2.435049 1.447986 0.000000 6 C 1.457312 2.500197 2.827159 2.435049 1.354908 7 C 1.374271 2.452526 3.753539 4.216118 3.699045 8 C 2.452521 1.374281 2.469450 3.699053 4.216119 9 H 3.474161 2.181925 1.089892 2.136363 3.437093 10 H 3.940123 3.453687 2.137975 1.089534 2.180464 11 H 3.453691 3.940117 3.396480 2.180463 1.089534 12 H 2.181928 3.474158 3.916946 3.437094 2.136363 13 H 2.177942 2.816477 4.249751 4.942261 4.611157 14 H 2.816464 2.177938 3.447364 4.611147 4.942249 15 S 2.765859 2.765835 3.902846 4.720113 4.720124 16 O 3.246719 3.246738 3.952969 4.524521 4.524503 17 O 3.879522 3.879502 5.127570 6.054790 6.054801 18 H 2.146347 3.435942 4.616576 4.853634 4.051838 19 H 3.435942 2.146354 2.715038 4.051845 4.853636 6 7 8 9 10 6 C 0.000000 7 C 2.469440 0.000000 8 C 3.753537 2.826473 0.000000 9 H 3.916946 4.621313 2.684283 0.000000 10 H 3.396480 5.303999 4.600978 2.494648 0.000000 11 H 2.137974 4.600969 5.304000 4.307891 2.463654 12 H 1.089892 2.684269 4.621308 5.006653 4.307892 13 H 3.447373 1.085888 2.711759 4.960189 6.025668 14 H 4.249741 2.711764 1.085892 3.696790 5.561173 15 S 3.902877 2.368171 2.368083 4.401457 5.687737 16 O 3.952933 3.214638 3.214646 4.447584 5.358400 17 O 5.127600 3.102740 3.102658 5.512326 7.033893 18 H 2.715030 1.084002 3.887546 5.556064 5.915151 19 H 4.616578 3.887557 1.084005 2.486143 4.779144 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 5.561183 3.696798 0.000000 14 H 6.025657 4.960180 2.184522 0.000000 15 S 5.687753 4.401506 2.479388 2.479375 0.000000 16 O 5.358372 4.447527 3.678023 3.678076 1.423925 17 O 7.033909 5.512375 2.737493 2.737480 1.425708 18 H 4.779135 2.486132 1.796585 3.741674 2.969260 19 H 5.915154 5.556064 3.741671 1.796592 2.969173 16 17 18 19 16 O 0.000000 17 O 2.567607 0.000000 18 H 3.604959 3.575668 0.000000 19 H 3.605011 3.575577 4.931231 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656048 0.729926 -0.645259 2 6 0 -0.656037 -0.729928 -0.645245 3 6 0 -1.801635 -1.413589 -0.058764 4 6 0 -2.852830 -0.724010 0.446458 5 6 0 -2.852841 0.723976 0.446453 6 6 0 -1.801661 1.413570 -0.058777 7 6 0 0.485102 1.413249 -0.990897 8 6 0 0.485150 -1.413224 -0.990855 9 1 0 -1.783884 -2.503336 -0.058914 10 1 0 -3.719576 -1.231849 0.868280 11 1 0 -3.719595 1.231804 0.868274 12 1 0 -1.783930 2.503317 -0.058937 13 1 0 1.177542 1.092272 -1.763330 14 1 0 1.177537 -1.092250 -1.763343 15 16 0 1.810809 -0.000018 0.370503 16 8 0 1.421865 0.000079 1.740278 17 8 0 3.125734 -0.000019 -0.180511 18 1 0 0.601461 2.465627 -0.758469 19 1 0 0.601521 -2.465604 -0.758431 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052225 0.7011131 0.6546323 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 337.7105815206 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 2\hnt14_tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000566 0.000128 0.000066 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173316956E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011358 0.000011976 -0.000005928 2 6 0.000018378 -0.000013710 -0.000007977 3 6 -0.000005965 -0.000001231 0.000005978 4 6 0.000002944 -0.000006652 -0.000001030 5 6 0.000002488 0.000006589 -0.000000732 6 6 -0.000005485 0.000000881 0.000005068 7 6 -0.000020440 0.000000740 -0.000010001 8 6 -0.000028926 -0.000000833 -0.000012748 9 1 -0.000000112 -0.000000128 -0.000000246 10 1 -0.000000246 -0.000000090 -0.000000134 11 1 -0.000000187 0.000000076 -0.000000098 12 1 -0.000000120 0.000000164 -0.000000151 13 1 0.000002166 -0.000000959 0.000003508 14 1 0.000003014 0.000000590 0.000005460 15 16 0.000015858 0.000003131 0.000013736 16 8 -0.000000470 -0.000001520 0.000003213 17 8 0.000002853 -0.000000589 -0.000000167 18 1 0.000001028 -0.000000124 0.000000591 19 1 0.000001865 0.000001691 0.000001659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028926 RMS 0.000007479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015788 RMS 0.000003067 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03849 0.00504 0.00580 0.00688 0.00826 Eigenvalues --- 0.00851 0.01052 0.01340 0.01501 0.01596 Eigenvalues --- 0.01729 0.01960 0.02150 0.02225 0.02302 Eigenvalues --- 0.02548 0.02864 0.03025 0.03200 0.03494 Eigenvalues --- 0.03578 0.04303 0.06494 0.07893 0.10199 Eigenvalues --- 0.10357 0.10914 0.11042 0.11056 0.11430 Eigenvalues --- 0.14745 0.14841 0.15966 0.22841 0.23469 Eigenvalues --- 0.25891 0.26181 0.26993 0.27108 0.27498 Eigenvalues --- 0.27973 0.30201 0.36739 0.38618 0.42248 Eigenvalues --- 0.49965 0.52593 0.57555 0.61592 0.64484 Eigenvalues --- 0.70828 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.52815 -0.52351 -0.29792 0.29510 -0.24176 D12 R20 R19 A29 R5 1 0.23967 -0.11918 -0.11664 0.10946 0.08826 RFO step: Lambda0=1.371476536D-08 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 0.00001 0.00000 -0.00002 -0.00002 2.75870 R2 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59700 -0.00001 0.00000 0.00003 0.00003 2.59703 R4 2.75391 0.00001 0.00000 -0.00001 -0.00001 2.75391 R5 2.59701 -0.00002 0.00000 0.00002 0.00002 2.59703 R6 2.56041 0.00000 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00001 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00001 0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47519 0.00001 0.00000 -0.00033 -0.00033 4.47486 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 R17 4.47503 0.00001 0.00000 -0.00022 -0.00022 4.47481 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68536 0.00000 0.00000 -0.00009 -0.00009 4.68527 R20 4.68534 0.00000 0.00000 -0.00008 -0.00008 4.68526 R21 2.69083 0.00000 0.00000 0.00002 0.00002 2.69085 R22 2.69420 0.00000 0.00000 0.00002 0.00002 2.69421 A1 2.05908 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09119 0.00000 0.00000 -0.00004 -0.00004 2.09115 A3 2.11850 0.00000 0.00000 0.00002 0.00002 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09117 0.00000 0.00000 -0.00003 -0.00003 2.09114 A6 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16691 0.00000 0.00000 -0.00002 -0.00002 2.16690 A20 1.59432 0.00000 0.00000 0.00008 0.00008 1.59440 A21 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A22 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A23 1.97797 0.00000 0.00000 -0.00008 -0.00008 1.97789 A24 2.16688 0.00000 0.00000 0.00001 0.00001 2.16689 A25 1.59436 0.00000 0.00000 0.00005 0.00005 1.59441 A26 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A27 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A28 1.97796 0.00000 0.00000 -0.00009 -0.00009 1.97787 A29 1.27895 0.00000 0.00000 0.00005 0.00005 1.27900 A30 1.18657 0.00000 0.00000 0.00005 0.00005 1.18662 A31 1.98238 0.00000 0.00000 0.00006 0.00006 1.98244 A32 1.86934 0.00000 0.00000 0.00007 0.00007 1.86941 A33 1.18658 0.00000 0.00000 0.00004 0.00004 1.18662 A34 1.98247 0.00000 0.00000 -0.00008 -0.00008 1.98240 A35 1.86933 0.00000 0.00000 0.00006 0.00006 1.86940 A36 0.91240 0.00000 0.00000 0.00004 0.00004 0.91243 A37 2.43120 0.00000 0.00000 0.00008 0.00008 2.43128 A38 1.47359 0.00000 0.00000 0.00007 0.00007 1.47366 A39 2.43130 0.00000 0.00000 -0.00007 -0.00007 2.43123 A40 1.47359 0.00000 0.00000 0.00006 0.00006 1.47365 A41 2.24428 0.00000 0.00000 -0.00009 -0.00009 2.24418 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.96251 0.00000 0.00000 0.00007 0.00007 -2.96244 D3 2.96254 0.00000 0.00000 -0.00010 -0.00010 2.96244 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -0.02535 0.00000 0.00000 0.00001 0.00001 -0.02534 D6 3.13339 0.00000 0.00000 0.00001 0.00001 3.13341 D7 -2.98493 0.00000 0.00000 0.00011 0.00011 -2.98482 D8 0.17381 0.00000 0.00000 0.00011 0.00011 0.17393 D9 0.64266 0.00000 0.00000 0.00024 0.00024 0.64290 D10 -0.79327 0.00000 0.00000 0.00006 0.00006 -0.79322 D11 -2.86167 0.00000 0.00000 0.00011 0.00011 -2.86156 D12 -2.68424 0.00000 0.00000 0.00015 0.00015 -2.68409 D13 2.16302 0.00000 0.00000 -0.00004 -0.00004 2.16298 D14 0.09462 0.00000 0.00000 0.00001 0.00001 0.09463 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98491 0.00000 0.00000 -0.00008 -0.00008 2.98482 D18 -0.17383 0.00000 0.00000 -0.00009 -0.00009 -0.17392 D19 -0.64275 0.00001 0.00000 -0.00017 -0.00017 -0.64292 D20 0.79329 0.00000 0.00000 -0.00006 -0.00006 0.79323 D21 2.86170 0.00000 0.00000 -0.00014 -0.00014 2.86157 D22 2.68416 0.00001 0.00000 -0.00008 -0.00008 2.68407 D23 -2.16299 0.00000 0.00000 0.00002 0.00002 -2.16297 D24 -0.09458 0.00000 0.00000 -0.00005 -0.00005 -0.09463 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00001 0.00001 3.13349 D28 -0.00302 0.00000 0.00000 0.00001 0.00001 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13670 D31 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13349 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87976 0.00000 0.00000 -0.00003 -0.00003 0.87973 D38 1.34682 0.00000 0.00000 -0.00002 -0.00002 1.34680 D39 -1.02178 0.00000 0.00000 0.00005 0.00005 -1.02173 D40 2.68147 0.00000 0.00000 0.00004 0.00004 2.68150 D41 3.06236 0.00000 0.00000 -0.00003 -0.00003 3.06233 D42 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D43 1.16082 0.00000 0.00000 0.00005 0.00005 1.16087 D44 -1.41912 0.00000 0.00000 0.00004 0.00004 -1.41908 D45 -0.87975 0.00000 0.00000 0.00003 0.00003 -0.87973 D46 -1.34681 0.00000 0.00000 0.00002 0.00002 -1.34679 D47 1.02167 0.00000 0.00000 0.00013 0.00013 1.02179 D48 -2.68147 0.00000 0.00000 -0.00005 -0.00005 -2.68152 D49 -3.06236 0.00000 0.00000 0.00004 0.00004 -3.06233 D50 2.75376 0.00000 0.00000 0.00003 0.00003 2.75379 D51 -1.16094 0.00000 0.00000 0.00014 0.00014 -1.16081 D52 1.41911 0.00000 0.00000 -0.00003 -0.00003 1.41907 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000272 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy= 4.534723D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3682 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9769 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8164 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3809 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8153 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3813 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4125 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1425 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6237 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7815 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4126 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1423 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.155 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.348 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1933 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7797 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3291 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1533 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3503 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.1928 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.7798 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3287 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2784 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9853 -DE/DX = 0.0 ! ! A31 A(7,15,16) 113.5821 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.105 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9862 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5873 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1049 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2764 -DE/DX = 0.0 ! ! A37 A(13,15,16) 139.2974 -DE/DX = 0.0 ! ! A38 A(13,15,17) 84.4305 -DE/DX = 0.0 ! ! A39 A(14,15,16) 139.3034 -DE/DX = 0.0 ! ! A40 A(14,15,17) 84.4304 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5877 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7394 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7409 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4524 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5303 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.024 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9587 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8216 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4513 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9617 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7954 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9317 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4213 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4518 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5308 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0226 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.96 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8268 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4522 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9634 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7909 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9302 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4189 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8019 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.535 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1733 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.719 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0002 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5352 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8019 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4064 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1671 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) -58.5438 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) 153.6369 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 175.4601 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -157.7792 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) 66.5099 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) -81.3094 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4062 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1666 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5372 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.637 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.4606 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 157.7791 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) -66.5171 -DE/DX = 0.0 ! ! D52 D(19,8,15,17) 81.3087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957465 0.629665 0.008646 2 6 0 -0.953076 -0.830067 -0.009705 3 6 0 -2.094509 -1.524529 0.572187 4 6 0 -3.145951 -0.844558 1.089766 5 6 0 -3.150306 0.603307 1.107976 6 6 0 -2.103015 1.302393 0.607738 7 6 0 0.180384 1.320750 -0.332411 8 6 0 0.188911 -1.505487 -0.367925 9 1 0 -2.073491 -2.614129 0.558265 10 1 0 -4.009654 -1.360295 1.508235 11 1 0 -4.017062 1.103152 1.539221 12 1 0 -2.088553 2.392106 0.621224 13 1 0 0.871013 1.011617 -1.111270 14 1 0 0.877560 -1.172723 -1.138764 15 16 0 1.515193 -0.105474 1.006395 16 8 0 1.131160 -0.123778 2.377433 17 8 0 2.828130 -0.094547 0.450768 18 1 0 0.294418 2.370473 -0.087177 19 1 0 0.309269 -2.560346 -0.149173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459854 0.000000 3 C 2.500200 1.457308 0.000000 4 C 2.851600 2.453110 1.354909 0.000000 5 C 2.453114 2.851594 2.435049 1.447986 0.000000 6 C 1.457312 2.500197 2.827159 2.435049 1.354908 7 C 1.374271 2.452526 3.753539 4.216118 3.699045 8 C 2.452521 1.374281 2.469450 3.699053 4.216119 9 H 3.474161 2.181925 1.089892 2.136363 3.437093 10 H 3.940123 3.453687 2.137975 1.089534 2.180464 11 H 3.453691 3.940117 3.396480 2.180463 1.089534 12 H 2.181928 3.474158 3.916946 3.437094 2.136363 13 H 2.177942 2.816477 4.249751 4.942261 4.611157 14 H 2.816464 2.177938 3.447364 4.611147 4.942249 15 S 2.765859 2.765835 3.902846 4.720113 4.720124 16 O 3.246719 3.246738 3.952969 4.524521 4.524503 17 O 3.879522 3.879502 5.127570 6.054790 6.054801 18 H 2.146347 3.435942 4.616576 4.853634 4.051838 19 H 3.435942 2.146354 2.715038 4.051845 4.853636 6 7 8 9 10 6 C 0.000000 7 C 2.469440 0.000000 8 C 3.753537 2.826473 0.000000 9 H 3.916946 4.621313 2.684283 0.000000 10 H 3.396480 5.303999 4.600978 2.494648 0.000000 11 H 2.137974 4.600969 5.304000 4.307891 2.463654 12 H 1.089892 2.684269 4.621308 5.006653 4.307892 13 H 3.447373 1.085888 2.711759 4.960189 6.025668 14 H 4.249741 2.711764 1.085892 3.696790 5.561173 15 S 3.902877 2.368171 2.368083 4.401457 5.687737 16 O 3.952933 3.214638 3.214646 4.447584 5.358400 17 O 5.127600 3.102740 3.102658 5.512326 7.033893 18 H 2.715030 1.084002 3.887546 5.556064 5.915151 19 H 4.616578 3.887557 1.084005 2.486143 4.779144 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 5.561183 3.696798 0.000000 14 H 6.025657 4.960180 2.184522 0.000000 15 S 5.687753 4.401506 2.479388 2.479375 0.000000 16 O 5.358372 4.447527 3.678023 3.678076 1.423925 17 O 7.033909 5.512375 2.737493 2.737480 1.425708 18 H 4.779135 2.486132 1.796585 3.741674 2.969260 19 H 5.915154 5.556064 3.741671 1.796592 2.969173 16 17 18 19 16 O 0.000000 17 O 2.567607 0.000000 18 H 3.604959 3.575668 0.000000 19 H 3.605011 3.575577 4.931231 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656048 0.729926 -0.645259 2 6 0 -0.656037 -0.729928 -0.645245 3 6 0 -1.801635 -1.413589 -0.058764 4 6 0 -2.852830 -0.724010 0.446458 5 6 0 -2.852841 0.723976 0.446453 6 6 0 -1.801661 1.413570 -0.058777 7 6 0 0.485102 1.413249 -0.990897 8 6 0 0.485150 -1.413224 -0.990855 9 1 0 -1.783884 -2.503336 -0.058914 10 1 0 -3.719576 -1.231849 0.868280 11 1 0 -3.719595 1.231804 0.868274 12 1 0 -1.783930 2.503317 -0.058937 13 1 0 1.177542 1.092272 -1.763330 14 1 0 1.177537 -1.092250 -1.763343 15 16 0 1.810809 -0.000018 0.370503 16 8 0 1.421865 0.000079 1.740278 17 8 0 3.125734 -0.000019 -0.180511 18 1 0 0.601461 2.465627 -0.758469 19 1 0 0.601521 -2.465604 -0.758431 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052225 0.7011131 0.6546323 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30214 0.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06066 0.41302 -0.05960 -0.25028 0.30073 2 1PX 0.02542 -0.02946 0.00346 -0.18556 -0.00027 3 1PY -0.01003 -0.06034 0.00581 0.02706 0.20439 4 1PZ 0.00349 0.03334 0.00417 0.06584 0.01897 5 2 C 1S 0.06066 0.41302 -0.05960 -0.25027 -0.30074 6 1PX 0.02542 -0.02946 0.00346 -0.18556 0.00026 7 1PY 0.01003 0.06034 -0.00581 -0.02707 0.20439 8 1PZ 0.00349 0.03334 0.00417 0.06584 -0.01898 9 3 C 1S 0.01806 0.32674 -0.04901 0.17463 -0.38234 10 1PX 0.00965 0.01726 0.00023 -0.15220 -0.03734 11 1PY 0.00713 0.11650 -0.01664 0.06355 -0.00331 12 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01755 13 4 C 1S 0.00847 0.29618 -0.04783 0.38777 -0.17279 14 1PX 0.00569 0.09897 -0.01417 0.03797 -0.07633 15 1PY 0.00161 0.04477 -0.00723 0.06444 0.11990 16 1PZ -0.00227 -0.04783 0.00738 -0.01980 0.03667 17 5 C 1S 0.00847 0.29618 -0.04783 0.38777 0.17280 18 1PX 0.00569 0.09897 -0.01417 0.03797 0.07633 19 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11990 20 1PZ -0.00227 -0.04783 0.00738 -0.01980 -0.03667 21 6 C 1S 0.01806 0.32674 -0.04901 0.17463 0.38234 22 1PX 0.00965 0.01727 0.00023 -0.15220 0.03734 23 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 24 1PZ -0.00276 -0.00814 0.00171 0.06943 -0.01755 25 7 C 1S 0.06747 0.19935 -0.05041 -0.31641 0.30272 26 1PX 0.00850 -0.08852 -0.00021 0.05478 -0.09979 27 1PY -0.02723 -0.06519 0.01343 0.07968 0.00183 28 1PZ 0.01848 0.02935 0.00667 -0.00870 0.03428 29 8 C 1S 0.06748 0.19935 -0.05041 -0.31641 -0.30272 30 1PX 0.00850 -0.08852 -0.00021 0.05478 0.09979 31 1PY 0.02723 0.06519 -0.01343 -0.07968 0.00184 32 1PZ 0.01848 0.02934 0.00667 -0.00869 -0.03428 33 9 H 1S 0.00608 0.09960 -0.01539 0.04584 -0.17473 34 10 H 1S 0.00150 0.08382 -0.01417 0.14412 -0.06974 35 11 H 1S 0.00150 0.08382 -0.01417 0.14412 0.06974 36 12 H 1S 0.00608 0.09960 -0.01539 0.04584 0.17473 37 13 H 1S 0.03843 0.06965 -0.03630 -0.14306 0.09384 38 14 H 1S 0.03843 0.06965 -0.03631 -0.14306 -0.09384 39 15 S 1S 0.63389 -0.02777 -0.00743 -0.02250 0.00000 40 1PX 0.15142 -0.12076 -0.30234 0.09624 0.00001 41 1PY 0.00002 0.00000 0.00002 0.00000 0.04853 42 1PZ 0.14320 0.00141 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0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834119 Mulliken charges: 1 1 C 0.051232 2 C 0.051204 3 C -0.172171 4 C -0.125512 5 C -0.125508 6 C -0.172177 7 C -0.412612 8 C -0.412595 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175703 14 H 0.175704 15 S 1.340239 16 O -0.643867 17 O -0.672833 18 H 0.165884 19 H 0.165881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051232 2 C 0.051204 3 C -0.016685 4 C 0.024715 5 C 0.024720 6 C -0.016689 7 C -0.071025 8 C -0.071010 15 S 1.340239 16 O -0.643867 17 O -0.672833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2226 Y= -0.0003 Z= -1.9528 Tot= 3.7681 N-N= 3.377105815206D+02 E-N=-6.035201421960D+02 KE=-3.434122818076D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179091 -0.911276 2 O -1.109517 -1.101019 3 O -1.091795 -0.871279 4 O -1.031672 -1.024892 5 O -0.997333 -1.002864 6 O -0.910146 -0.910249 7 O -0.858967 -0.859474 8 O -0.782179 -0.777059 9 O -0.736731 -0.735604 10 O -0.731248 -0.607858 11 O -0.640870 -0.624416 12 O -0.619890 -0.575839 13 O -0.601199 -0.606870 14 O -0.554949 -0.472066 15 O -0.552545 -0.403008 16 O -0.541593 -0.426822 17 O -0.537175 -0.519992 18 O -0.532715 -0.426741 19 O -0.521922 -0.533824 20 O -0.512251 -0.481293 21 O -0.481917 -0.442144 22 O -0.466789 -0.448289 23 O -0.443617 -0.438849 24 O -0.435136 -0.269253 25 O -0.431654 -0.268673 26 O -0.415212 -0.381831 27 O -0.398907 -0.404885 28 O -0.329452 -0.291341 29 O -0.329424 -0.352905 30 V -0.054837 -0.293527 31 V -0.015581 -0.176806 32 V 0.016253 -0.263517 33 V 0.027782 -0.230603 34 V 0.046731 -0.097471 35 V 0.082052 -0.238587 36 V 0.102050 -0.037320 37 V 0.130766 -0.214237 38 V 0.134063 -0.206936 39 V 0.148554 -0.229275 40 V 0.159653 -0.195997 41 V 0.169939 -0.217921 42 V 0.175802 -0.197582 43 V 0.183567 -0.207582 44 V 0.196618 -0.235349 45 V 0.197517 -0.222737 46 V 0.201916 -0.240598 47 V 0.204241 -0.244149 48 V 0.208172 -0.268418 49 V 0.213879 -0.230397 50 V 0.215100 -0.230320 51 V 0.215317 -0.232409 52 V 0.220598 -0.224955 53 V 0.289550 -0.077358 54 V 0.292960 -0.123734 55 V 0.301241 -0.085618 56 V 0.302135 -0.106760 57 V 0.337438 -0.036242 Total kinetic energy from orbitals=-3.434122818076D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C8H8O2S1|HNT14|06-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.957465392,0 .6296654785,0.0086458864|C,-0.9530755611,-0.8300667613,-0.009704738|C, -2.0945094935,-1.524529024,0.5721865366|C,-3.1459514004,-0.8445578796, 1.0897655997|C,-3.1503057981,0.6033070467,1.1079757876|C,-2.1030153589 ,1.3023934315,0.6077383749|C,0.1803842495,1.3207499874,-0.3324113218|C ,0.1889107435,-1.5054869955,-0.3679253149|H,-2.0734906373,-2.614129156 3,0.5582647264|H,-4.0096539102,-1.3602954104,1.5082348288|H,-4.0170622 59,1.1031522525,1.5392211703|H,-2.0885533095,2.3921057583,0.6212241023 |H,0.8710125665,1.0116166184,-1.1112700747|H,0.8775600106,-1.172722927 1,-1.1387637053|S,1.5151931299,-0.1054742795,1.0063950073|O,1.13115980 31,-0.1237784258,2.3774334034|O,2.8281300192,-0.0945474662,0.450767660 6|H,0.2944181385,2.370472707,-0.0871770799|H,0.3092694691,-2.560346294 6,-0.1491728499||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD= 3.402e-009|RMSF=7.479e-006|Dipole=-1.270593,0.0056764,-0.7637278|PG=C0 1 [X(C8H8O2S1)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 2 minutes 21.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 09:20:37 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 2\hnt14_tsPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.957465392,0.6296654785,0.0086458864 C,0,-0.9530755611,-0.8300667613,-0.009704738 C,0,-2.0945094935,-1.524529024,0.5721865366 C,0,-3.1459514004,-0.8445578796,1.0897655997 C,0,-3.1503057981,0.6033070467,1.1079757876 C,0,-2.1030153589,1.3023934315,0.6077383749 C,0,0.1803842495,1.3207499874,-0.3324113218 C,0,0.1889107435,-1.5054869955,-0.3679253149 H,0,-2.0734906373,-2.6141291563,0.5582647264 H,0,-4.0096539102,-1.3602954104,1.5082348288 H,0,-4.017062259,1.1031522525,1.5392211703 H,0,-2.0885533095,2.3921057583,0.6212241023 H,0,0.8710125665,1.0116166184,-1.1112700747 H,0,0.8775600106,-1.1727229271,-1.1387637053 S,0,1.5151931299,-0.1054742795,1.0063950073 O,0,1.1311598031,-0.1237784258,2.3774334034 O,0,2.8281300192,-0.0945474662,0.4507676606 H,0,0.2944181385,2.370472707,-0.0871770799 H,0,0.3092694691,-2.5603462946,-0.1491728499 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3682 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3681 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9769 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8164 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3809 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8153 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3813 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4125 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1425 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4375 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6237 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5943 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7815 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6236 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4126 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1423 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.155 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.348 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.1933 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.7797 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 113.3291 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1533 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3503 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.1928 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.7798 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 113.3287 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2784 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.9853 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 113.5821 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.105 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9862 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.5873 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 107.1049 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 52.2764 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 139.2974 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 84.4305 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 139.3034 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 84.4304 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 128.5877 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7394 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7409 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0011 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4524 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5303 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.024 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9587 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8216 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4513 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -163.9617 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7954 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9317 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 5.4213 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4518 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5308 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0226 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.96 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8268 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4522 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9634 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7909 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9302 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.4189 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8019 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.535 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1733 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.719 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7194 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0002 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5352 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8019 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1731 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4064 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1671 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) -58.5438 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) 153.6369 calculate D2E/DX2 analytically ! ! D41 D(18,7,15,8) 175.4601 calculate D2E/DX2 analytically ! ! D42 D(18,7,15,14) -157.7792 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,16) 66.5099 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,17) -81.3094 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.4062 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.1666 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 58.5372 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -153.637 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -175.4606 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,13) 157.7791 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,16) -66.5171 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,17) 81.3087 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957465 0.629665 0.008646 2 6 0 -0.953076 -0.830067 -0.009705 3 6 0 -2.094509 -1.524529 0.572187 4 6 0 -3.145951 -0.844558 1.089766 5 6 0 -3.150306 0.603307 1.107976 6 6 0 -2.103015 1.302393 0.607738 7 6 0 0.180384 1.320750 -0.332411 8 6 0 0.188911 -1.505487 -0.367925 9 1 0 -2.073491 -2.614129 0.558265 10 1 0 -4.009654 -1.360295 1.508235 11 1 0 -4.017062 1.103152 1.539221 12 1 0 -2.088553 2.392106 0.621224 13 1 0 0.871013 1.011617 -1.111270 14 1 0 0.877560 -1.172723 -1.138764 15 16 0 1.515193 -0.105474 1.006395 16 8 0 1.131160 -0.123778 2.377433 17 8 0 2.828130 -0.094547 0.450768 18 1 0 0.294418 2.370473 -0.087177 19 1 0 0.309269 -2.560346 -0.149173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459854 0.000000 3 C 2.500200 1.457308 0.000000 4 C 2.851600 2.453110 1.354909 0.000000 5 C 2.453114 2.851594 2.435049 1.447986 0.000000 6 C 1.457312 2.500197 2.827159 2.435049 1.354908 7 C 1.374271 2.452526 3.753539 4.216118 3.699045 8 C 2.452521 1.374281 2.469450 3.699053 4.216119 9 H 3.474161 2.181925 1.089892 2.136363 3.437093 10 H 3.940123 3.453687 2.137975 1.089534 2.180464 11 H 3.453691 3.940117 3.396480 2.180463 1.089534 12 H 2.181928 3.474158 3.916946 3.437094 2.136363 13 H 2.177942 2.816477 4.249751 4.942261 4.611157 14 H 2.816464 2.177938 3.447364 4.611147 4.942249 15 S 2.765859 2.765835 3.902846 4.720113 4.720124 16 O 3.246719 3.246738 3.952969 4.524521 4.524503 17 O 3.879522 3.879502 5.127570 6.054790 6.054801 18 H 2.146347 3.435942 4.616576 4.853634 4.051838 19 H 3.435942 2.146354 2.715038 4.051845 4.853636 6 7 8 9 10 6 C 0.000000 7 C 2.469440 0.000000 8 C 3.753537 2.826473 0.000000 9 H 3.916946 4.621313 2.684283 0.000000 10 H 3.396480 5.303999 4.600978 2.494648 0.000000 11 H 2.137974 4.600969 5.304000 4.307891 2.463654 12 H 1.089892 2.684269 4.621308 5.006653 4.307892 13 H 3.447373 1.085888 2.711759 4.960189 6.025668 14 H 4.249741 2.711764 1.085892 3.696790 5.561173 15 S 3.902877 2.368171 2.368083 4.401457 5.687737 16 O 3.952933 3.214638 3.214646 4.447584 5.358400 17 O 5.127600 3.102740 3.102658 5.512326 7.033893 18 H 2.715030 1.084002 3.887546 5.556064 5.915151 19 H 4.616578 3.887557 1.084005 2.486143 4.779144 11 12 13 14 15 11 H 0.000000 12 H 2.494648 0.000000 13 H 5.561183 3.696798 0.000000 14 H 6.025657 4.960180 2.184522 0.000000 15 S 5.687753 4.401506 2.479388 2.479375 0.000000 16 O 5.358372 4.447527 3.678023 3.678076 1.423925 17 O 7.033909 5.512375 2.737493 2.737480 1.425708 18 H 4.779135 2.486132 1.796585 3.741674 2.969260 19 H 5.915154 5.556064 3.741671 1.796592 2.969173 16 17 18 19 16 O 0.000000 17 O 2.567607 0.000000 18 H 3.604959 3.575668 0.000000 19 H 3.605011 3.575577 4.931231 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656048 0.729926 -0.645259 2 6 0 -0.656037 -0.729928 -0.645245 3 6 0 -1.801635 -1.413589 -0.058764 4 6 0 -2.852830 -0.724010 0.446458 5 6 0 -2.852841 0.723976 0.446453 6 6 0 -1.801661 1.413570 -0.058777 7 6 0 0.485102 1.413249 -0.990897 8 6 0 0.485150 -1.413224 -0.990855 9 1 0 -1.783884 -2.503336 -0.058914 10 1 0 -3.719576 -1.231849 0.868280 11 1 0 -3.719595 1.231804 0.868274 12 1 0 -1.783930 2.503317 -0.058937 13 1 0 1.177542 1.092272 -1.763330 14 1 0 1.177537 -1.092250 -1.763343 15 16 0 1.810809 -0.000018 0.370503 16 8 0 1.421865 0.000079 1.740278 17 8 0 3.125734 -0.000019 -0.180511 18 1 0 0.601461 2.465627 -0.758469 19 1 0 0.601521 -2.465604 -0.758431 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052225 0.7011131 0.6546323 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239751592142 1.379359850926 -1.219362762904 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.239730711207 -1.379364743700 -1.219336128776 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.404597137526 -2.671295776032 -0.111046991250 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.391067582611 -1.368180225315 0.843683675324 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.391088834719 1.368116732976 0.843673790028 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.404646179945 2.671260080520 -0.111072230498 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 25 - 28 0.916709106599 2.670653903065 -1.872524378198 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 29 - 32 0.916800820863 -2.670605923510 -1.872443769718 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.371052671432 -4.730619519155 -0.111330645492 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.028980689637 -2.327857846992 1.640811317694 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 35 - 35 -7.029016159964 2.327772882819 1.640799972092 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 36 - 36 -3.371138617265 4.730584346732 -0.111375058374 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.225231452229 2.064095470375 -3.332210625085 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.225222319599 -2.064053554556 -3.332234789619 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.421933082326 -0.000033190872 0.700148612669 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.686935042560 0.000149467768 3.288649441895 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 5.906781454913 -0.000036679018 -0.341116779590 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.136595882188 4.659359914227 -1.433299496454 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.136709851407 -4.659316343076 -1.433226999956 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 337.7105815206 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 2\hnt14_tsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173317155E-02 A.U. after 2 cycles NFock= 1 Conv=0.26D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.03D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.44D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.80D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.89D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.86D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.42D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.00D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30214 0.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06066 0.41302 -0.05960 -0.25028 0.30073 2 1PX 0.02542 -0.02946 0.00346 -0.18556 -0.00027 3 1PY -0.01003 -0.06034 0.00581 0.02706 0.20439 4 1PZ 0.00349 0.03334 0.00417 0.06584 0.01897 5 2 C 1S 0.06066 0.41302 -0.05960 -0.25027 -0.30074 6 1PX 0.02542 -0.02946 0.00346 -0.18556 0.00026 7 1PY 0.01003 0.06034 -0.00581 -0.02707 0.20439 8 1PZ 0.00349 0.03334 0.00417 0.06584 -0.01898 9 3 C 1S 0.01806 0.32674 -0.04901 0.17463 -0.38234 10 1PX 0.00965 0.01726 0.00023 -0.15220 -0.03734 11 1PY 0.00713 0.11650 -0.01664 0.06355 -0.00331 12 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01755 13 4 C 1S 0.00847 0.29618 -0.04783 0.38777 -0.17279 14 1PX 0.00569 0.09897 -0.01417 0.03797 -0.07633 15 1PY 0.00161 0.04477 -0.00723 0.06444 0.11990 16 1PZ -0.00227 -0.04783 0.00738 -0.01980 0.03667 17 5 C 1S 0.00847 0.29618 -0.04783 0.38777 0.17280 18 1PX 0.00569 0.09897 -0.01417 0.03797 0.07633 19 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11990 20 1PZ -0.00227 -0.04783 0.00738 -0.01980 -0.03667 21 6 C 1S 0.01806 0.32674 -0.04901 0.17463 0.38234 22 1PX 0.00965 0.01727 0.00023 -0.15220 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-0.01173 -0.01226 24 1PZ 0.07694 0.07985 0.01354 0.13104 0.01559 25 7 C 1S -0.35978 0.28080 0.16839 0.24343 -0.08824 26 1PX 0.03078 0.10640 0.06142 0.20054 0.06998 27 1PY -0.00314 0.01004 0.17414 0.06883 -0.05495 28 1PZ -0.00224 -0.04934 -0.01183 -0.08765 0.04777 29 8 C 1S 0.35978 0.28079 0.16838 -0.24339 -0.08835 30 1PX -0.03078 0.10640 0.06143 -0.20056 0.06990 31 1PY -0.00314 -0.01004 -0.17413 0.06880 0.05499 32 1PZ 0.00223 -0.04934 -0.01183 0.08762 0.04782 33 9 H 1S -0.11676 -0.07305 0.24978 0.06685 0.00926 34 10 H 1S -0.13797 0.18817 -0.05354 -0.19400 -0.04001 35 11 H 1S 0.13797 0.18816 -0.05354 0.19401 -0.03993 36 12 H 1S 0.11676 -0.07305 0.24978 -0.06685 0.00923 37 13 H 1S -0.14827 0.19273 0.08304 0.20665 -0.02081 38 14 H 1S 0.14828 0.19273 0.08304 -0.20663 -0.02091 39 15 S 1S 0.00001 0.09477 0.00697 -0.00011 0.50448 40 1PX -0.00001 -0.08006 0.00409 0.00002 -0.06770 41 1PY -0.06995 0.00000 0.00000 0.09160 0.00001 42 1PZ 0.00000 -0.07202 -0.00408 0.00001 -0.05751 43 1D 0 0.00000 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1S 0.84451 37 13 H 1S 0.82430 38 14 H 1S 0.82430 39 15 S 1S 1.80187 40 1PX 0.81613 41 1PY 0.75529 42 1PZ 0.80754 43 1D 0 0.10736 44 1D+1 0.20232 45 1D-1 0.05505 46 1D+2 0.06771 47 1D-2 0.04650 48 16 O 1S 1.87480 49 1PX 1.66808 50 1PY 1.63613 51 1PZ 1.46485 52 17 O 1S 1.87419 53 1PX 1.51522 54 1PY 1.64437 55 1PZ 1.63906 56 18 H 1S 0.83412 57 19 H 1S 0.83412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948768 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948796 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125508 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172177 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834119 Mulliken charges: 1 1 C 0.051232 2 C 0.051204 3 C -0.172171 4 C -0.125512 5 C -0.125508 6 C -0.172177 7 C -0.412612 8 C -0.412595 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175703 14 H 0.175704 15 S 1.340239 16 O -0.643867 17 O -0.672833 18 H 0.165884 19 H 0.165881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051232 2 C 0.051204 3 C -0.016685 4 C 0.024715 5 C 0.024720 6 C -0.016689 7 C -0.071025 8 C -0.071010 15 S 1.340239 16 O -0.643867 17 O -0.672833 APT charges: 1 1 C -0.081866 2 C -0.081959 3 C -0.166484 4 C -0.161557 5 C -0.161529 6 C -0.166504 7 C -0.264857 8 C -0.264796 9 H 0.179003 10 H 0.190463 11 H 0.190461 12 H 0.179006 13 H 0.123290 14 H 0.123287 15 S 1.671413 16 O -0.792312 17 O -0.955704 18 H 0.220293 19 H 0.220293 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081866 2 C -0.081959 3 C 0.012519 4 C 0.028906 5 C 0.028932 6 C 0.012502 7 C 0.078725 8 C 0.078783 15 S 1.671413 16 O -0.792312 17 O -0.955704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2226 Y= -0.0003 Z= -1.9528 Tot= 3.7681 N-N= 3.377105815206D+02 E-N=-6.035201421973D+02 KE=-3.434122818033D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179091 -0.911276 2 O -1.109517 -1.101019 3 O -1.091795 -0.871279 4 O -1.031672 -1.024892 5 O -0.997333 -1.002864 6 O -0.910146 -0.910249 7 O -0.858967 -0.859474 8 O -0.782180 -0.777059 9 O -0.736731 -0.735604 10 O -0.731248 -0.607858 11 O -0.640870 -0.624416 12 O -0.619890 -0.575839 13 O -0.601199 -0.606870 14 O -0.554949 -0.472066 15 O -0.552545 -0.403008 16 O -0.541593 -0.426822 17 O -0.537175 -0.519992 18 O -0.532715 -0.426741 19 O -0.521922 -0.533824 20 O -0.512251 -0.481293 21 O -0.481917 -0.442144 22 O -0.466789 -0.448289 23 O -0.443617 -0.438849 24 O -0.435136 -0.269253 25 O -0.431654 -0.268673 26 O -0.415212 -0.381831 27 O -0.398907 -0.404885 28 O -0.329452 -0.291341 29 O -0.329424 -0.352905 30 V -0.054837 -0.293527 31 V -0.015581 -0.176806 32 V 0.016253 -0.263517 33 V 0.027782 -0.230603 34 V 0.046731 -0.097471 35 V 0.082052 -0.238587 36 V 0.102050 -0.037320 37 V 0.130766 -0.214237 38 V 0.134063 -0.206936 39 V 0.148554 -0.229275 40 V 0.159653 -0.195997 41 V 0.169939 -0.217921 42 V 0.175802 -0.197582 43 V 0.183567 -0.207582 44 V 0.196618 -0.235349 45 V 0.197517 -0.222737 46 V 0.201916 -0.240598 47 V 0.204241 -0.244149 48 V 0.208172 -0.268418 49 V 0.213879 -0.230397 50 V 0.215100 -0.230320 51 V 0.215317 -0.232409 52 V 0.220598 -0.224955 53 V 0.289550 -0.077358 54 V 0.292960 -0.123734 55 V 0.301241 -0.085618 56 V 0.302135 -0.106760 57 V 0.337438 -0.036242 Total kinetic energy from orbitals=-3.434122818033D+01 Exact polarizability: 160.768 -0.003 107.374 -19.768 -0.001 61.759 Approx polarizability: 131.056 -0.001 83.328 -27.291 0.000 56.605 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 --- -486.3488 -2.1696 -1.6279 -0.1106 -0.0181 0.7479 Low frequencies --- 1.8830 73.6201 77.7026 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2124758 77.7115520 29.4635362 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 -- -486.3488 73.6201 77.7026 Red. masses -- 5.9702 7.6312 6.2044 Frc consts -- 0.8320 0.0244 0.0221 IR Inten -- 10.1755 3.4683 1.5983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 4 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 5 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.07 0.04 -0.13 6 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 7 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 8 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 9 1 0.02 0.02 -0.02 0.09 0.00 -0.01 0.20 0.05 0.39 10 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 11 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 12 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 -0.20 0.05 -0.39 13 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.05 14 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 17 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 18 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 -0.10 0.08 -0.10 19 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 4 5 6 A A A Frequencies -- 97.9431 149.8948 165.3415 Red. masses -- 6.5289 10.1551 4.0973 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4854 4.9877 16.5293 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 2 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 3 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 4 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 5 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 6 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 7 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 8 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 9 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 10 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 11 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 12 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 13 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 14 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 15 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 16 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 17 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 18 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 19 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6013 241.3789 287.6477 Red. masses -- 5.2898 13.2053 3.8467 Frc consts -- 0.1614 0.4533 0.1875 IR Inten -- 5.2504 83.7476 24.9464 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 2 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 3 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 4 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 5 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 6 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 7 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 8 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 9 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 10 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 11 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 12 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 13 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 14 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 17 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 18 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 19 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 10 11 12 A A A Frequencies -- 366.1865 410.2211 442.4958 Red. masses -- 3.6329 2.5419 2.6366 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4822 0.5065 0.9956 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.03 0.14 0.06 0.01 -0.10 0.08 2 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 3 6 0.06 0.02 0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 4 6 0.03 0.00 -0.03 0.06 -0.08 0.09 0.07 0.07 0.14 5 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 6 6 0.06 -0.02 0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 7 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 8 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 9 1 0.10 0.02 0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 1 0.03 0.00 -0.04 0.19 -0.14 0.29 0.22 0.10 0.49 11 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 12 1 0.10 -0.02 0.12 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 0.10 0.13 0.04 15 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 19 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 13 14 15 A A A Frequencies -- 449.2541 486.3264 558.3624 Red. masses -- 2.9827 4.8317 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0904 0.3607 1.1513 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 2 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 3 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 4 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 5 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 6 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 11 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 -0.14 0.20 0.05 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 19 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 16 17 18 A A A Frequencies -- 708.2450 729.3870 741.2813 Red. masses -- 3.1351 1.1332 1.0747 Frc consts -- 0.9265 0.3552 0.3479 IR Inten -- 0.0285 3.3466 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 -0.02 2 6 -0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 0.02 3 6 0.00 -0.02 0.04 -0.02 -0.01 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 -0.01 0.00 -0.01 -0.02 -0.01 0.00 5 6 0.04 0.00 0.06 -0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 0.01 -0.02 0.01 0.00 -0.01 7 6 -0.02 0.04 -0.03 0.02 -0.02 0.05 -0.02 0.01 -0.04 8 6 0.02 0.04 0.03 0.02 0.02 0.05 0.02 0.01 0.04 9 1 0.20 -0.01 0.53 0.09 0.00 0.22 0.02 0.00 0.06 10 1 -0.06 0.03 -0.07 0.09 0.00 0.21 -0.02 0.01 0.01 11 1 0.06 0.03 0.07 0.09 0.00 0.21 0.02 0.01 -0.01 12 1 -0.20 -0.01 -0.53 0.09 0.00 0.22 -0.02 0.00 -0.06 13 1 -0.16 -0.06 -0.12 0.27 -0.15 0.32 -0.28 0.17 -0.34 14 1 0.16 -0.06 0.12 0.27 0.15 0.31 0.28 0.17 0.34 15 16 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.02 0.06 -0.17 -0.19 0.10 -0.38 0.22 -0.13 0.45 19 1 -0.02 0.06 0.17 -0.19 -0.10 -0.38 -0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0136 820.6259 859.5180 Red. masses -- 1.2593 5.6166 2.7385 Frc consts -- 0.4904 2.2285 1.1920 IR Inten -- 73.9720 2.3846 6.3420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 -0.03 -0.13 0.05 2 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 3 6 0.03 0.00 0.06 0.06 -0.22 -0.03 0.09 0.14 -0.05 4 6 0.02 0.00 0.05 0.27 0.16 -0.13 0.05 0.03 -0.03 5 6 0.02 0.00 0.05 -0.27 0.16 0.13 0.05 -0.03 -0.03 6 6 0.03 0.00 0.06 -0.06 -0.22 0.03 0.09 -0.14 -0.05 7 6 0.00 -0.03 0.02 0.14 0.05 -0.08 -0.10 -0.10 0.03 8 6 0.00 0.03 0.02 -0.14 0.05 0.08 -0.10 0.10 0.03 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 0.20 0.14 -0.09 10 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 0.14 -0.10 0.00 11 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 0.14 0.10 0.00 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 0.20 -0.14 -0.09 13 1 0.20 -0.04 0.20 0.22 0.25 -0.07 -0.13 0.14 -0.07 14 1 0.20 0.04 0.20 -0.22 0.25 0.07 -0.13 -0.14 -0.07 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 16 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 -0.13 0.02 -0.11 0.06 0.03 0.09 -0.53 -0.03 -0.04 19 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 -0.53 0.03 -0.04 22 23 24 A A A Frequencies -- 894.3095 944.5376 955.8832 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8717 IR Inten -- 1.1301 5.6576 7.1860 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 0.02 -0.01 0.01 0.04 -0.02 0.05 2 6 -0.03 0.00 -0.06 0.02 0.01 0.01 -0.04 -0.02 -0.05 3 6 0.03 -0.03 0.10 -0.02 -0.06 0.05 0.04 0.09 0.00 4 6 0.03 0.01 0.06 -0.04 -0.02 -0.02 0.02 -0.02 0.03 5 6 -0.03 0.01 -0.06 -0.04 0.02 -0.02 -0.02 -0.02 -0.03 6 6 -0.03 -0.03 -0.10 -0.02 0.06 0.05 -0.04 0.09 0.00 7 6 -0.01 0.03 0.01 0.05 -0.07 -0.07 0.04 -0.07 -0.07 8 6 0.01 0.03 -0.01 0.05 0.07 -0.07 -0.04 -0.07 0.07 9 1 -0.27 -0.03 -0.48 -0.13 -0.06 -0.15 0.05 0.08 -0.11 10 1 -0.16 0.03 -0.31 0.04 0.04 0.22 -0.03 -0.14 -0.20 11 1 0.16 0.03 0.31 0.04 -0.04 0.22 0.02 -0.14 0.20 12 1 0.27 -0.03 0.48 -0.13 0.06 -0.15 -0.05 0.08 0.11 13 1 -0.14 -0.08 -0.08 0.30 0.39 0.01 0.30 0.39 0.01 14 1 0.14 -0.08 0.08 0.30 -0.39 0.01 -0.30 0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 18 1 0.11 0.02 -0.06 -0.31 -0.05 0.20 -0.33 -0.06 0.21 19 1 -0.11 0.02 0.06 -0.31 0.05 0.20 0.33 -0.06 -0.21 25 26 27 A A A Frequencies -- 956.6738 976.2094 985.6465 Red. masses -- 1.6688 2.9066 1.6946 Frc consts -- 0.8999 1.6320 0.9700 IR Inten -- 21.2979 194.9416 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 3 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 4 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 5 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 6 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 7 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 8 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 10 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 11 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 12 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 13 1 -0.04 0.21 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 14 1 -0.03 -0.22 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 15 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 16 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 17 8 0.07 0.00 -0.04 0.19 0.00 -0.10 0.00 0.00 0.00 18 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 -0.06 0.00 0.02 19 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1556 1049.1252 1103.5206 Red. masses -- 1.7303 1.1966 1.8017 Frc consts -- 1.0714 0.7760 1.2927 IR Inten -- 38.2988 2.1932 3.3055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 3 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 -0.03 6 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 7 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 8 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 0.01 -0.01 9 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 10 1 -0.02 0.05 0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 11 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 12 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 13 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 0.05 0.03 0.02 14 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 0.15 -0.36 0.29 -0.11 0.31 -0.04 -0.01 0.03 19 1 -0.25 -0.14 -0.35 -0.29 -0.11 -0.31 -0.04 0.01 0.03 31 32 33 A A A Frequencies -- 1165.0161 1193.3628 1223.2154 Red. masses -- 1.3488 1.0583 17.7481 Frc consts -- 1.0786 0.8880 15.6461 IR Inten -- 11.2432 1.5627 220.8429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 9 1 0.30 -0.06 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 11 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 12 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 14 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 18 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 19 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8163 1304.7112 1314.1316 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0139 13.4099 56.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 0.02 0.05 0.00 -0.06 0.01 0.03 2 6 0.05 0.08 -0.03 -0.02 0.05 0.00 -0.06 -0.01 0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 -0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 0.02 -0.09 10 1 -0.05 0.07 0.02 0.10 -0.20 -0.05 0.05 -0.03 -0.02 11 1 0.05 0.07 -0.02 -0.10 -0.20 0.05 0.05 0.03 -0.02 12 1 0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 -0.02 -0.09 13 1 0.05 0.12 0.00 -0.15 -0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 0.15 -0.39 -0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.01 0.00 -0.43 -0.01 0.28 0.38 0.01 -0.26 19 1 0.07 -0.01 0.00 0.43 -0.01 -0.28 0.38 -0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7701 1381.9524 1449.3317 Red. masses -- 2.0052 1.9510 6.6485 Frc consts -- 2.1684 2.1953 8.2283 IR Inten -- 0.1100 1.9004 28.9217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 2 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 3 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 4 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 5 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 6 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 7 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 8 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 10 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 11 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 13 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 14 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 -0.26 0.03 0.10 19 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 40 41 42 A A A Frequencies -- 1532.4852 1640.6440 1652.0459 Red. masses -- 7.0175 9.5788 9.8629 Frc consts -- 9.7102 15.1911 15.8598 IR Inten -- 73.2990 3.5653 2.3298 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 4 6 0.08 -0.02 -0.04 0.09 -0.05 -0.04 0.28 -0.32 -0.14 5 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 6 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 7 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 8 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 9 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 10 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 11 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 14 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 15 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.06 0.03 19 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 43 44 45 A A A Frequencies -- 1729.2911 2698.7274 2702.1285 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8929 4.6943 4.7117 IR Inten -- 0.4876 17.2371 90.0311 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 8 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 9 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 10 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 -0.38 0.14 0.42 14 1 0.01 0.00 0.02 -0.39 -0.15 0.42 -0.38 -0.14 0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 0.07 0.38 0.07 19 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0352 2748.4187 2753.7102 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4967 53.1427 58.9028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 5 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 11 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 14 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0124 2761.6554 2770.5862 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1293 249.4166 21.1290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 0.02 0.03 -0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 8 6 -0.02 0.03 0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 10 1 -0.10 -0.06 0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 11 1 0.10 -0.06 -0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 -0.23 0.11 0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 14 1 0.23 0.11 -0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.55 -0.12 0.03 0.23 0.05 0.06 0.52 0.12 19 1 0.07 -0.56 0.12 0.03 -0.22 0.05 0.06 -0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.020422574.108492756.87771 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00000 Z 0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00522 0.70111 0.65463 1 imaginary frequencies ignored. Zero-point vibrational energy 345404.7 (Joules/Mol) 82.55370 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.92 111.80 140.92 215.66 237.89 (Kelvin) 327.47 347.29 413.86 526.86 590.22 636.65 646.38 699.71 803.36 1019.01 1049.42 1066.54 1169.74 1180.70 1236.65 1286.71 1358.98 1375.30 1376.44 1404.55 1418.12 1474.97 1509.46 1587.72 1676.20 1716.98 1759.93 1825.54 1877.19 1890.74 1949.21 1988.32 2085.26 2204.90 2360.52 2376.92 2488.06 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095058 Sum of electronic and zero-point Energies= 0.135559 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099060 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.334 100.781 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.280 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.674 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188904D-43 -43.723760 -100.677677 Total V=0 0.614403D+17 16.788453 38.656842 Vib (Bot) 0.243911D-57 -57.612769 -132.658302 Vib (Bot) 1 0.280004D+01 0.447164 1.029633 Vib (Bot) 2 0.265134D+01 0.423465 0.975064 Vib (Bot) 3 0.209620D+01 0.321433 0.740127 Vib (Bot) 4 0.135278D+01 0.131228 0.302164 Vib (Bot) 5 0.122068D+01 0.086601 0.199405 Vib (Bot) 6 0.866270D+00 -0.062347 -0.143559 Vib (Bot) 7 0.811825D+00 -0.090538 -0.208471 Vib (Bot) 8 0.665668D+00 -0.176742 -0.406964 Vib (Bot) 9 0.498466D+00 -0.302365 -0.696221 Vib (Bot) 10 0.431214D+00 -0.365308 -0.841152 Vib (Bot) 11 0.389896D+00 -0.409051 -0.941876 Vib (Bot) 12 0.381947D+00 -0.417997 -0.962474 Vib (Bot) 13 0.342027D+00 -0.465940 -1.072866 Vib (Bot) 14 0.278798D+00 -0.554711 -1.277268 Vib (V=0) 0.793312D+03 2.899444 6.676217 Vib (V=0) 1 0.334433D+01 0.524309 1.207267 Vib (V=0) 2 0.319807D+01 0.504888 1.162548 Vib (V=0) 3 0.265501D+01 0.424066 0.976448 Vib (V=0) 4 0.194223D+01 0.288300 0.663836 Vib (V=0) 5 0.181911D+01 0.259859 0.598347 Vib (V=0) 6 0.150021D+01 0.176153 0.405606 Vib (V=0) 7 0.145345D+01 0.162399 0.373937 Vib (V=0) 8 0.133253D+01 0.124678 0.287083 Vib (V=0) 9 0.120602D+01 0.081355 0.187328 Vib (V=0) 10 0.116026D+01 0.064556 0.148645 Vib (V=0) 11 0.113405D+01 0.054632 0.125795 Vib (V=0) 12 0.112919D+01 0.052768 0.121503 Vib (V=0) 13 0.110579D+01 0.043673 0.100561 Vib (V=0) 14 0.107248D+01 0.030387 0.069970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904680D+06 5.956495 13.715336 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011358 0.000011976 -0.000005928 2 6 0.000018379 -0.000013709 -0.000007976 3 6 -0.000005966 -0.000001231 0.000005978 4 6 0.000002944 -0.000006653 -0.000001030 5 6 0.000002488 0.000006590 -0.000000732 6 6 -0.000005486 0.000000881 0.000005068 7 6 -0.000020440 0.000000740 -0.000010001 8 6 -0.000028926 -0.000000833 -0.000012749 9 1 -0.000000112 -0.000000128 -0.000000246 10 1 -0.000000246 -0.000000090 -0.000000134 11 1 -0.000000187 0.000000076 -0.000000098 12 1 -0.000000120 0.000000164 -0.000000151 13 1 0.000002166 -0.000000959 0.000003508 14 1 0.000003014 0.000000590 0.000005460 15 16 0.000015857 0.000003131 0.000013734 16 8 -0.000000470 -0.000001521 0.000003214 17 8 0.000002853 -0.000000589 -0.000000166 18 1 0.000001028 -0.000000124 0.000000591 19 1 0.000001865 0.000001691 0.000001659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028926 RMS 0.000007479 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015788 RMS 0.000003067 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 --- -0.04097 0.00609 0.00667 0.00731 0.00844 Eigenvalues --- 0.00852 0.01084 0.01490 0.01655 0.01703 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03589 Eigenvalues --- 0.03694 0.04568 0.06616 0.07903 0.10307 Eigenvalues --- 0.10513 0.10922 0.11043 0.11050 0.11629 Eigenvalues --- 0.14792 0.14917 0.15919 0.22738 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35681 0.38931 0.42780 Eigenvalues --- 0.49750 0.52279 0.55781 0.59527 0.63732 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.52912 -0.52909 -0.29147 0.29146 -0.24289 D12 R20 R19 A29 R5 1 0.24288 -0.11454 -0.11454 0.10808 0.09876 Angle between quadratic step and forces= 113.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 0.00001 0.00000 -0.00002 -0.00002 2.75870 R2 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R3 2.59700 -0.00001 0.00000 0.00003 0.00003 2.59703 R4 2.75391 0.00001 0.00000 -0.00001 -0.00001 2.75391 R5 2.59701 -0.00002 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00001 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00001 0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 4.47519 0.00001 0.00000 -0.00036 -0.00036 4.47484 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47503 0.00001 0.00000 -0.00019 -0.00019 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68536 0.00000 0.00000 -0.00010 -0.00010 4.68526 R20 4.68534 0.00000 0.00000 -0.00008 -0.00008 4.68526 R21 2.69083 0.00000 0.00000 0.00002 0.00002 2.69085 R22 2.69420 0.00000 0.00000 0.00002 0.00002 2.69421 A1 2.05908 0.00000 0.00000 0.00001 0.00001 2.05910 A2 2.09119 0.00000 0.00000 -0.00004 -0.00004 2.09115 A3 2.11850 0.00000 0.00000 0.00002 0.00002 2.11851 A4 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09117 0.00000 0.00000 -0.00003 -0.00003 2.09115 A6 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16691 0.00000 0.00000 -0.00002 -0.00002 2.16689 A20 1.59432 0.00000 0.00000 0.00008 0.00008 1.59440 A21 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A22 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95092 A23 1.97797 0.00000 0.00000 -0.00008 -0.00008 1.97789 A24 2.16688 0.00000 0.00000 0.00001 0.00001 2.16689 A25 1.59436 0.00000 0.00000 0.00004 0.00004 1.59440 A26 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A27 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A28 1.97796 0.00000 0.00000 -0.00007 -0.00007 1.97789 A29 1.27895 0.00000 0.00000 0.00005 0.00005 1.27900 A30 1.18657 0.00000 0.00000 0.00005 0.00005 1.18662 A31 1.98238 0.00000 0.00000 0.00003 0.00003 1.98242 A32 1.86934 0.00000 0.00000 0.00007 0.00007 1.86940 A33 1.18658 0.00000 0.00000 0.00004 0.00004 1.18662 A34 1.98247 0.00000 0.00000 -0.00006 -0.00006 1.98242 A35 1.86933 0.00000 0.00000 0.00007 0.00007 1.86940 A36 0.91240 0.00000 0.00000 0.00003 0.00003 0.91243 A37 2.43120 0.00000 0.00000 0.00005 0.00005 2.43125 A38 1.47359 0.00000 0.00000 0.00007 0.00007 1.47366 A39 2.43130 0.00000 0.00000 -0.00005 -0.00005 2.43125 A40 1.47359 0.00000 0.00000 0.00007 0.00007 1.47366 A41 2.24428 0.00000 0.00000 -0.00009 -0.00009 2.24419 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.96251 0.00000 0.00000 0.00007 0.00007 -2.96244 D3 2.96254 0.00000 0.00000 -0.00010 -0.00010 2.96244 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -0.02535 0.00000 0.00000 0.00001 0.00001 -0.02534 D6 3.13339 0.00000 0.00000 0.00001 0.00001 3.13341 D7 -2.98493 0.00000 0.00000 0.00010 0.00010 -2.98483 D8 0.17381 0.00000 0.00000 0.00011 0.00011 0.17392 D9 0.64266 0.00000 0.00000 0.00025 0.00025 0.64290 D10 -0.79327 0.00000 0.00000 0.00005 0.00005 -0.79322 D11 -2.86167 0.00000 0.00000 0.00010 0.00010 -2.86157 D12 -2.68424 0.00000 0.00000 0.00015 0.00015 -2.68408 D13 2.16302 0.00000 0.00000 -0.00004 -0.00004 2.16298 D14 0.09462 0.00000 0.00000 0.00001 0.00001 0.09463 D15 0.02534 0.00000 0.00000 0.00001 0.00001 0.02534 D16 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98491 0.00000 0.00000 -0.00008 -0.00008 2.98483 D18 -0.17383 0.00000 0.00000 -0.00008 -0.00008 -0.17392 D19 -0.64275 0.00001 0.00000 -0.00015 -0.00015 -0.64290 D20 0.79329 0.00000 0.00000 -0.00007 -0.00007 0.79322 D21 2.86170 0.00000 0.00000 -0.00013 -0.00013 2.86157 D22 2.68416 0.00001 0.00000 -0.00007 -0.00007 2.68408 D23 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D24 -0.09458 0.00000 0.00000 -0.00005 -0.00005 -0.09463 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00001 0.00001 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13670 D31 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87976 0.00000 0.00000 -0.00003 -0.00003 0.87973 D38 1.34682 0.00000 0.00000 -0.00002 -0.00002 1.34680 D39 -1.02178 0.00000 0.00000 0.00003 0.00003 -1.02176 D40 2.68147 0.00000 0.00000 0.00004 0.00004 2.68151 D41 3.06236 0.00000 0.00000 -0.00003 -0.00003 3.06233 D42 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D43 1.16082 0.00000 0.00000 0.00003 0.00003 1.16084 D44 -1.41912 0.00000 0.00000 0.00005 0.00005 -1.41907 D45 -0.87975 0.00000 0.00000 0.00002 0.00002 -0.87973 D46 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D47 1.02167 0.00000 0.00000 0.00009 0.00009 1.02176 D48 -2.68147 0.00000 0.00000 -0.00004 -0.00004 -2.68151 D49 -3.06236 0.00000 0.00000 0.00003 0.00003 -3.06233 D50 2.75376 0.00000 0.00000 0.00002 0.00002 2.75379 D51 -1.16094 0.00000 0.00000 0.00010 0.00010 -1.16084 D52 1.41911 0.00000 0.00000 -0.00003 -0.00003 1.41907 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy= 4.584972D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3682 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4794 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4794 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9769 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8164 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3809 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9774 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8153 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3813 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4125 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1425 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6237 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5943 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7815 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6236 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4126 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1423 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.155 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.348 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1933 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7797 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3291 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1533 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3503 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.1928 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.7798 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3287 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2784 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9853 -DE/DX = 0.0 ! ! A31 A(7,15,16) 113.5821 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.105 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9862 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5873 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1049 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2764 -DE/DX = 0.0 ! ! A37 A(13,15,16) 139.2974 -DE/DX = 0.0 ! ! A38 A(13,15,17) 84.4305 -DE/DX = 0.0 ! ! A39 A(14,15,16) 139.3034 -DE/DX = 0.0 ! ! A40 A(14,15,17) 84.4304 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5877 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7394 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7409 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4524 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5303 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.024 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9587 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8216 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4513 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9617 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7954 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9317 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4213 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4518 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5308 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0226 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.96 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8268 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4522 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9634 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7909 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9302 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4189 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8019 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.535 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1733 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.719 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0002 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5352 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8019 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4064 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1671 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) -58.5438 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) 153.6369 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 175.4601 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -157.7792 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) 66.5099 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) -81.3094 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4062 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1666 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5372 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.637 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.4606 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 157.7791 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) -66.5171 -DE/DX = 0.0 ! ! 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.00000549,-0.00000088,-0.00000507,0.00002044,-0.00000074,0.00001000,0. 00002893,0.00000083,0.00001275,0.00000011,0.00000013,0.00000025,0.0000 0025,0.00000009,0.00000013,0.00000019,-0.00000008,0.00000010,0.0000001 2,-0.00000016,0.00000015,-0.00000217,0.00000096,-0.00000351,-0.0000030 1,-0.00000059,-0.00000546,-0.00001586,-0.00000313,-0.00001373,0.000000 47,0.00000152,-0.00000321,-0.00000285,0.00000059,0.00000017,-0.0000010 3,0.00000012,-0.00000059,-0.00000186,-0.00000169,-0.00000166|||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 09:21:27 2018.