Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13412. 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 15-Nov-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.81141 0.00766 -0.39819 O 1.40439 0.06212 -1.75893 O 3.11268 -0.01125 0.17843 C -1.80905 -1.41228 0.02595 C -0.65585 -0.75739 0.64399 C -0.64206 0.71319 0.67928 C -1.7792 1.41904 0.08922 C -2.82417 0.75202 -0.44926 C -2.83977 -0.70017 -0.4811 H -1.80415 -2.5021 0.00499 H -1.75089 2.5084 0.11556 H -3.6793 1.27498 -0.87655 H -3.70626 -1.1854 -0.92944 C 0.479 1.38086 1.07289 H 1.20678 1.00512 1.78572 H 0.5928 2.44682 0.91039 C 0.45109 -1.46518 1.00224 H 1.19777 -1.13414 1.71654 H 0.54412 -2.52385 0.78869 Add virtual bond connecting atoms C14 and S1 Dist= 4.56D+00. Add virtual bond connecting atoms H15 and S1 Dist= 4.68D+00. Add virtual bond connecting atoms C17 and S1 Dist= 4.62D+00. Add virtual bond connecting atoms H18 and S1 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4214 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4234 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.4135 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.4759 calculate D2E/DX2 analytically ! ! R5 R(1,17) 2.4456 calculate D2E/DX2 analytically ! ! R6 R(1,18) 2.4804 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4631 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.3515 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.09 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4711 calculate D2E/DX2 analytically ! ! R11 R(5,17) 1.3618 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4627 calculate D2E/DX2 analytically ! ! R13 R(6,14) 1.3629 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3516 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.09 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.4526 calculate D2E/DX2 analytically ! ! R17 R(8,12) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0858 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0843 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0851 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.5495 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 113.8061 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 139.3847 calculate D2E/DX2 analytically ! ! A4 A(2,1,17) 114.331 calculate D2E/DX2 analytically ! ! A5 A(2,1,18) 139.7308 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 105.3868 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 82.6044 calculate D2E/DX2 analytically ! ! A8 A(3,1,17) 105.5766 calculate D2E/DX2 analytically ! ! A9 A(3,1,18) 82.8006 calculate D2E/DX2 analytically ! ! A10 A(14,1,17) 71.7328 calculate D2E/DX2 analytically ! ! A11 A(14,1,18) 66.776 calculate D2E/DX2 analytically ! ! A12 A(15,1,17) 66.5272 calculate D2E/DX2 analytically ! ! A13 A(15,1,18) 51.1708 calculate D2E/DX2 analytically ! ! A14 A(5,4,9) 121.5829 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 116.8781 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 121.5344 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 117.709 calculate D2E/DX2 analytically ! ! A18 A(4,5,17) 121.274 calculate D2E/DX2 analytically ! ! A19 A(6,5,17) 120.3729 calculate D2E/DX2 analytically ! ! A20 A(5,6,7) 117.7386 calculate D2E/DX2 analytically ! ! A21 A(5,6,14) 120.2897 calculate D2E/DX2 analytically ! ! A22 A(7,6,14) 121.3038 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 121.5755 calculate D2E/DX2 analytically ! ! A24 A(6,7,11) 116.8931 calculate D2E/DX2 analytically ! ! A25 A(8,7,11) 121.5267 calculate D2E/DX2 analytically ! ! A26 A(7,8,9) 120.6898 calculate D2E/DX2 analytically ! ! A27 A(7,8,12) 121.7438 calculate D2E/DX2 analytically ! ! A28 A(9,8,12) 117.5661 calculate D2E/DX2 analytically ! ! A29 A(4,9,8) 120.6857 calculate D2E/DX2 analytically ! ! A30 A(4,9,13) 121.7496 calculate D2E/DX2 analytically ! ! A31 A(8,9,13) 117.5643 calculate D2E/DX2 analytically ! ! A32 A(1,14,6) 89.9621 calculate D2E/DX2 analytically ! ! A33 A(1,14,16) 114.2093 calculate D2E/DX2 analytically ! ! A34 A(6,14,15) 124.8484 calculate D2E/DX2 analytically ! ! A35 A(6,14,16) 121.6462 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 111.6074 calculate D2E/DX2 analytically ! ! A37 A(1,17,5) 89.3394 calculate D2E/DX2 analytically ! ! A38 A(1,17,19) 115.317 calculate D2E/DX2 analytically ! ! A39 A(5,17,18) 125.0261 calculate D2E/DX2 analytically ! ! A40 A(5,17,19) 121.7039 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 111.6288 calculate D2E/DX2 analytically ! ! D1 D(2,1,14,6) 57.3951 calculate D2E/DX2 analytically ! ! D2 D(2,1,14,16) -67.7023 calculate D2E/DX2 analytically ! ! D3 D(3,1,14,6) -153.4688 calculate D2E/DX2 analytically ! ! D4 D(3,1,14,16) 81.4338 calculate D2E/DX2 analytically ! ! D5 D(17,1,14,6) -51.7884 calculate D2E/DX2 analytically ! ! D6 D(17,1,14,16) -176.8858 calculate D2E/DX2 analytically ! ! D7 D(18,1,14,6) -78.5109 calculate D2E/DX2 analytically ! ! D8 D(18,1,14,16) 156.3917 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,5) -56.7348 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,19) 68.4315 calculate D2E/DX2 analytically ! ! D11 D(3,1,17,5) 153.1846 calculate D2E/DX2 analytically ! ! D12 D(3,1,17,19) -81.6491 calculate D2E/DX2 analytically ! ! D13 D(14,1,17,5) 51.7615 calculate D2E/DX2 analytically ! ! D14 D(14,1,17,19) 176.9278 calculate D2E/DX2 analytically ! ! D15 D(15,1,17,5) 78.6547 calculate D2E/DX2 analytically ! ! D16 D(15,1,17,19) -156.179 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) -0.9076 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,17) -171.7394 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) 179.8568 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,17) 9.025 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) 1.0987 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,13) -179.1318 calculate D2E/DX2 analytically ! ! D23 D(10,4,9,8) -179.7013 calculate D2E/DX2 analytically ! ! D24 D(10,4,9,13) 0.0682 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) -0.2508 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,14) -171.0075 calculate D2E/DX2 analytically ! ! D27 D(17,5,6,7) 170.6673 calculate D2E/DX2 analytically ! ! D28 D(17,5,6,14) -0.0893 calculate D2E/DX2 analytically ! ! D29 D(4,5,17,1) 123.5296 calculate D2E/DX2 analytically ! ! D30 D(4,5,17,18) -160.3309 calculate D2E/DX2 analytically ! ! D31 D(4,5,17,19) 3.824 calculate D2E/DX2 analytically ! ! D32 D(6,5,17,1) -47.0602 calculate D2E/DX2 analytically ! ! D33 D(6,5,17,18) 29.0793 calculate D2E/DX2 analytically ! ! D34 D(6,5,17,19) -166.7658 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,8) 1.2643 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,11) -179.5106 calculate D2E/DX2 analytically ! ! D37 D(14,6,7,8) 171.922 calculate D2E/DX2 analytically ! ! D38 D(14,6,7,11) -8.8529 calculate D2E/DX2 analytically ! ! D39 D(5,6,14,1) 47.9909 calculate D2E/DX2 analytically ! ! D40 D(5,6,14,15) -30.2571 calculate D2E/DX2 analytically ! ! D41 D(5,6,14,16) 166.7606 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,1) -122.431 calculate D2E/DX2 analytically ! ! D43 D(7,6,14,15) 159.321 calculate D2E/DX2 analytically ! ! D44 D(7,6,14,16) -3.6613 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,9) -1.1369 calculate D2E/DX2 analytically ! ! D46 D(6,7,8,12) 179.0988 calculate D2E/DX2 analytically ! ! D47 D(11,7,8,9) 179.6739 calculate D2E/DX2 analytically ! ! D48 D(11,7,8,12) -0.0905 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,4) -0.0653 calculate D2E/DX2 analytically ! ! D50 D(7,8,9,13) -179.8442 calculate D2E/DX2 analytically ! ! D51 D(12,8,9,4) 179.7087 calculate D2E/DX2 analytically ! ! D52 D(12,8,9,13) -0.0703 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.811406 0.007665 -0.398192 2 8 0 1.404395 0.062120 -1.758933 3 8 0 3.112685 -0.011247 0.178429 4 6 0 -1.809046 -1.412284 0.025949 5 6 0 -0.655850 -0.757387 0.643985 6 6 0 -0.642055 0.713193 0.679279 7 6 0 -1.779199 1.419044 0.089224 8 6 0 -2.824171 0.752021 -0.449263 9 6 0 -2.839768 -0.700175 -0.481101 10 1 0 -1.804145 -2.502095 0.004991 11 1 0 -1.750892 2.508400 0.115565 12 1 0 -3.679303 1.274977 -0.876554 13 1 0 -3.706259 -1.185400 -0.929437 14 6 0 0.478999 1.380864 1.072888 15 1 0 1.206783 1.005122 1.785717 16 1 0 0.592797 2.446816 0.910395 17 6 0 0.451088 -1.465184 1.002239 18 1 0 1.197767 -1.134140 1.716541 19 1 0 0.544124 -2.523846 0.788693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421352 0.000000 3 O 1.423438 2.583991 0.000000 4 C 3.912010 3.960540 5.119530 0.000000 5 C 2.785461 3.269590 3.869796 1.463120 0.000000 6 C 2.770954 3.249113 3.856649 2.511247 1.471068 7 C 3.888703 3.923289 5.097472 2.832193 2.511279 8 C 4.695237 4.480175 6.018540 2.437318 2.859216 9 C 4.705458 4.497429 6.028375 1.351513 2.457355 10 H 4.419690 4.470051 5.514492 1.090023 2.184240 11 H 4.382647 4.410654 5.477861 3.922140 3.484783 12 H 5.655333 5.300340 6.992743 3.396137 3.947633 13 H 5.670120 5.325707 7.007425 2.136272 3.458880 14 C 2.413516 3.258014 3.110359 3.759376 2.458446 15 H 2.475873 3.673262 2.692368 4.246865 2.807026 16 H 3.024379 3.670256 3.595509 4.630740 3.449205 17 C 2.445599 3.296289 3.142721 2.462548 1.361850 18 H 2.480396 3.681393 2.700664 3.460692 2.174446 19 H 3.069731 3.730641 3.644596 2.711965 2.140387 6 7 8 9 10 6 C 0.000000 7 C 1.462698 0.000000 8 C 2.456978 1.351612 0.000000 9 C 2.859027 2.437451 1.452628 0.000000 10 H 3.484709 3.922123 3.440359 2.134413 0.000000 11 H 2.184047 1.090042 2.134438 3.440438 5.011998 12 H 3.458481 2.136323 1.089639 2.182298 4.308087 13 H 3.947401 3.396228 2.182257 1.089612 2.494971 14 C 1.362892 2.463434 3.690977 4.214240 4.629311 15 H 2.174312 3.459120 4.616036 4.941769 4.953509 16 H 2.140963 2.712380 4.049280 4.860280 5.572864 17 C 2.458576 3.758530 4.213095 3.689888 2.675026 18 H 2.805975 4.246085 4.942093 4.617320 3.716474 19 H 3.449263 4.629630 4.858935 4.048318 2.475688 11 12 13 14 15 11 H 0.000000 12 H 2.494874 0.000000 13 H 4.308091 2.461094 0.000000 14 C 2.675859 4.593801 5.302019 0.000000 15 H 3.714445 5.570848 6.025648 1.085808 0.000000 16 H 2.475566 4.776739 5.921137 1.084255 1.794895 17 C 4.628637 5.300799 4.592732 2.847062 2.699505 18 H 4.952354 6.026093 5.572549 2.693727 2.140400 19 H 5.571688 5.919581 4.775894 3.915580 3.726499 16 17 18 19 16 H 0.000000 17 C 3.915644 0.000000 18 H 3.720095 1.085056 0.000000 19 H 4.972390 1.083984 1.794278 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.811406 -0.007665 0.398192 2 8 0 1.404395 -0.062120 1.758933 3 8 0 3.112685 0.011247 -0.178429 4 6 0 -1.809046 1.412284 -0.025949 5 6 0 -0.655850 0.757387 -0.643985 6 6 0 -0.642055 -0.713193 -0.679279 7 6 0 -1.779199 -1.419044 -0.089224 8 6 0 -2.824171 -0.752021 0.449263 9 6 0 -2.839768 0.700175 0.481101 10 1 0 -1.804145 2.502095 -0.004991 11 1 0 -1.750892 -2.508400 -0.115565 12 1 0 -3.679303 -1.274977 0.876554 13 1 0 -3.706259 1.185400 0.929437 14 6 0 0.478999 -1.380864 -1.072888 15 1 0 1.206783 -1.005122 -1.785717 16 1 0 0.592797 -2.446816 -0.910395 17 6 0 0.451088 1.465184 -1.002239 18 1 0 1.197767 1.134140 -1.716541 19 1 0 0.544124 2.523846 -0.788693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538150 0.7023475 0.6590991 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 337.3259731604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300438176248E-02 A.U. after 21 cycles NFock= 20 Conv=0.41D-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=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.55D-03 Max=2.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.59D-04 Max=3.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.11D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.52D-08 Max=5.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.96D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.52D-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 -- -1.17752 -1.10830 -1.09424 -1.03202 -0.99953 Alpha occ. eigenvalues -- -0.91247 -0.85663 -0.78143 -0.73596 -0.73036 Alpha occ. eigenvalues -- -0.64139 -0.62088 -0.60314 -0.55268 -0.55103 Alpha occ. eigenvalues -- -0.54203 -0.53795 -0.53210 -0.51982 -0.50957 Alpha occ. eigenvalues -- -0.48300 -0.46595 -0.44207 -0.43291 -0.42999 Alpha occ. eigenvalues -- -0.41453 -0.40301 -0.33158 -0.32939 Alpha virt. eigenvalues -- -0.05120 -0.01448 0.01857 0.02730 0.04091 Alpha virt. eigenvalues -- 0.08157 0.10488 0.12843 0.13272 0.14512 Alpha virt. eigenvalues -- 0.15794 0.17177 0.17826 0.18431 0.19755 Alpha virt. eigenvalues -- 0.19790 0.20323 0.20425 0.20871 0.21373 Alpha virt. eigenvalues -- 0.21483 0.21491 0.22138 0.29533 0.30064 Alpha virt. eigenvalues -- 0.30643 0.31122 0.34407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.740590 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.623109 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.652072 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.173707 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.942013 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.939359 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.174878 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.123025 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.124489 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844132 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843913 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849600 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849522 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.404213 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.822918 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834193 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.399689 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823878 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834699 Mulliken charges: 1 1 S 1.259410 2 O -0.623109 3 O -0.652072 4 C -0.173707 5 C 0.057987 6 C 0.060641 7 C -0.174878 8 C -0.123025 9 C -0.124489 10 H 0.155868 11 H 0.156087 12 H 0.150400 13 H 0.150478 14 C -0.404213 15 H 0.177082 16 H 0.165807 17 C -0.399689 18 H 0.176122 19 H 0.165301 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.259410 2 O -0.623109 3 O -0.652072 4 C -0.017839 5 C 0.057987 6 C 0.060641 7 C -0.018791 8 C 0.027375 9 C 0.025988 14 C -0.061324 17 C -0.058266 APT charges: 1 1 S 1.259410 2 O -0.623109 3 O -0.652072 4 C -0.173707 5 C 0.057987 6 C 0.060641 7 C -0.174878 8 C -0.123025 9 C -0.124489 10 H 0.155868 11 H 0.156087 12 H 0.150400 13 H 0.150478 14 C -0.404213 15 H 0.177082 16 H 0.165807 17 C -0.399689 18 H 0.176122 19 H 0.165301 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.259410 2 O -0.623109 3 O -0.652072 4 C -0.017839 5 C 0.057987 6 C 0.060641 7 C -0.018791 8 C 0.027375 9 C 0.025988 14 C -0.061324 17 C -0.058266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2821 Y= 0.0888 Z= -1.8688 Tot= 3.7779 N-N= 3.373259731604D+02 E-N=-6.027696834071D+02 KE=-3.433322229217D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.562 1.153 78.387 -33.762 -0.247 56.431 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.008134267 -0.000188567 -0.008744971 2 8 -0.000048279 0.000007666 -0.000023779 3 8 0.000109245 -0.000014136 0.000052744 4 6 0.000019286 0.000007954 0.000000565 5 6 0.000032570 -0.000010188 0.000013782 6 6 -0.000043007 0.000029340 -0.000004813 7 6 0.000048282 -0.000019820 0.000002760 8 6 -0.000020794 0.000015953 -0.000023725 9 6 -0.000013072 -0.000013154 0.000006958 10 1 -0.000000197 -0.000009977 0.000002467 11 1 -0.000002016 0.000009607 0.000011009 12 1 -0.000001357 -0.000003265 0.000006094 13 1 -0.000003040 -0.000000422 -0.000003549 14 6 -0.004321595 0.004403961 0.004735979 15 1 0.000011001 0.000006633 -0.000057115 16 1 0.000003505 -0.000002373 0.000001666 17 6 -0.003893988 -0.004147389 0.003970360 18 1 -0.000009023 -0.000061209 0.000053346 19 1 -0.000001789 -0.000010614 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.008744971 RMS 0.002099883 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005690005 RMS 0.000833880 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 --- -0.01399 0.00445 0.00537 0.00661 0.00804 Eigenvalues --- 0.00831 0.01040 0.01222 0.01483 0.01567 Eigenvalues --- 0.01673 0.01943 0.01991 0.02221 0.02292 Eigenvalues --- 0.02543 0.02864 0.03007 0.03137 0.03442 Eigenvalues --- 0.03469 0.04098 0.06443 0.07910 0.10007 Eigenvalues --- 0.10370 0.10910 0.11040 0.11058 0.11353 Eigenvalues --- 0.14725 0.14815 0.16005 0.22907 0.23523 Eigenvalues --- 0.25872 0.26181 0.27027 0.27124 0.27492 Eigenvalues --- 0.27968 0.30096 0.37241 0.38473 0.42080 Eigenvalues --- 0.50088 0.52760 0.58280 0.62633 0.64787 Eigenvalues --- 0.71019 Eigenvectors required to have negative eigenvalues: R5 R3 D40 D33 D43 1 -0.50479 -0.49858 -0.31302 0.30916 -0.24147 D30 R6 R4 A10 D34 1 0.23983 -0.14170 -0.13980 0.10177 0.09541 RFO step: Lambda0=3.183487439D-03 Lambda=-7.29581534D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04411826 RMS(Int)= 0.00216913 Iteration 2 RMS(Cart)= 0.00199848 RMS(Int)= 0.00072489 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00072486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68597 0.00004 0.00000 0.00795 0.00795 2.69392 R2 2.68991 0.00012 0.00000 0.00679 0.00679 2.69669 R3 4.56088 0.00569 0.00000 -0.13875 -0.13907 4.42181 R4 4.67872 0.00142 0.00000 -0.02080 -0.02024 4.65848 R5 4.62151 0.00511 0.00000 -0.19807 -0.19872 4.42279 R6 4.68727 0.00134 0.00000 -0.02644 -0.02582 4.66145 R7 2.76490 -0.00003 0.00000 -0.01139 -0.01149 2.75341 R8 2.55399 0.00005 0.00000 0.00651 0.00665 2.56064 R9 2.05985 0.00001 0.00000 -0.00027 -0.00027 2.05958 R10 2.77992 0.00094 0.00000 -0.02315 -0.02398 2.75593 R11 2.57352 0.00051 0.00000 0.02446 0.02441 2.59793 R12 2.76410 -0.00006 0.00000 -0.01101 -0.01114 2.75296 R13 2.57549 0.00049 0.00000 0.02338 0.02286 2.59835 R14 2.55418 0.00006 0.00000 0.00641 0.00652 2.56070 R15 2.05988 0.00001 0.00000 -0.00031 -0.00031 2.05957 R16 2.74507 0.00009 0.00000 -0.00895 -0.00870 2.73637 R17 2.05912 0.00000 0.00000 -0.00018 -0.00018 2.05893 R18 2.05907 0.00000 0.00000 -0.00009 -0.00009 2.05898 R19 2.05188 -0.00009 0.00000 0.00028 0.00050 2.05238 R20 2.04894 0.00000 0.00000 0.00045 0.00045 2.04940 R21 2.05046 -0.00003 0.00000 0.00118 0.00191 2.05237 R22 2.04843 0.00001 0.00000 0.00064 0.00064 2.04907 A1 2.27852 -0.00003 0.00000 -0.04926 -0.04945 2.22907 A2 1.98629 0.00005 0.00000 -0.00978 -0.00927 1.97702 A3 2.43272 -0.00028 0.00000 -0.00319 -0.00335 2.42938 A4 1.99545 0.00006 0.00000 -0.02637 -0.02618 1.96928 A5 2.43876 -0.00025 0.00000 -0.01657 -0.01770 2.42106 A6 1.83935 0.00030 0.00000 0.05017 0.04931 1.88866 A7 1.44172 0.00039 0.00000 0.04986 0.04940 1.49112 A8 1.84266 0.00027 0.00000 0.04509 0.04407 1.88673 A9 1.44514 0.00036 0.00000 0.04511 0.04475 1.48990 A10 1.25197 -0.00118 0.00000 0.03876 0.03742 1.28940 A11 1.16546 -0.00066 0.00000 0.03273 0.03389 1.19935 A12 1.16112 -0.00064 0.00000 0.03796 0.03804 1.19916 A13 0.89310 -0.00010 0.00000 0.02902 0.03161 0.92470 A14 2.12202 0.00000 0.00000 -0.00332 -0.00364 2.11838 A15 2.03991 0.00000 0.00000 0.00486 0.00501 2.04492 A16 2.12118 0.00000 0.00000 -0.00160 -0.00145 2.11973 A17 2.05441 -0.00009 0.00000 0.00491 0.00509 2.05950 A18 2.11663 -0.00001 0.00000 0.00249 0.00363 2.12026 A19 2.10090 0.00014 0.00000 -0.01258 -0.01446 2.08644 A20 2.05493 -0.00006 0.00000 0.00482 0.00523 2.06016 A21 2.09945 0.00007 0.00000 -0.01199 -0.01433 2.08512 A22 2.11715 0.00003 0.00000 0.00218 0.00362 2.12077 A23 2.12189 -0.00001 0.00000 -0.00323 -0.00362 2.11828 A24 2.04017 0.00000 0.00000 0.00470 0.00488 2.04505 A25 2.12104 0.00001 0.00000 -0.00153 -0.00134 2.11970 A26 2.10643 0.00008 0.00000 -0.00179 -0.00179 2.10464 A27 2.12483 -0.00004 0.00000 -0.00217 -0.00217 2.12266 A28 2.05192 -0.00004 0.00000 0.00396 0.00396 2.05587 A29 2.10636 0.00009 0.00000 -0.00160 -0.00157 2.10479 A30 2.12493 -0.00004 0.00000 -0.00234 -0.00235 2.12258 A31 2.05188 -0.00005 0.00000 0.00394 0.00392 2.05581 A32 1.57014 0.00099 0.00000 0.04029 0.04088 1.61102 A33 1.99333 -0.00024 0.00000 -0.02599 -0.02643 1.96690 A34 2.17902 0.00013 0.00000 -0.01091 -0.01313 2.16589 A35 2.12313 0.00013 0.00000 -0.01062 -0.01036 2.11276 A36 1.94792 0.00001 0.00000 0.00141 0.00023 1.94814 A37 1.55927 0.00105 0.00000 0.04904 0.04996 1.60922 A38 2.01266 -0.00036 0.00000 -0.04980 -0.05018 1.96248 A39 2.18212 0.00008 0.00000 -0.01231 -0.01520 2.16692 A40 2.12413 0.00013 0.00000 -0.01078 -0.01063 2.11351 A41 1.94829 -0.00001 0.00000 0.00142 -0.00002 1.94827 D1 1.00173 0.00037 0.00000 0.02187 0.02219 1.02392 D2 -1.18163 -0.00025 0.00000 0.02006 0.02044 -1.16119 D3 -2.67854 0.00078 0.00000 -0.00705 -0.00785 -2.68639 D4 1.42129 0.00016 0.00000 -0.00886 -0.00960 1.41169 D5 -0.90388 0.00073 0.00000 0.03558 0.03619 -0.86769 D6 -3.08724 0.00011 0.00000 0.03377 0.03444 -3.05280 D7 -1.37027 0.00078 0.00000 0.03235 0.03342 -1.33685 D8 2.72955 0.00016 0.00000 0.03053 0.03167 2.76122 D9 -0.99021 -0.00038 0.00000 -0.04319 -0.04263 -1.03284 D10 1.19435 0.00025 0.00000 -0.04352 -0.04371 1.15065 D11 2.67358 -0.00078 0.00000 0.01503 0.01614 2.68972 D12 -1.42505 -0.00015 0.00000 0.01471 0.01506 -1.40998 D13 0.90341 -0.00077 0.00000 -0.03471 -0.03488 0.86853 D14 3.08797 -0.00013 0.00000 -0.03503 -0.03595 3.05202 D15 1.37278 -0.00083 0.00000 -0.03478 -0.03484 1.33794 D16 -2.72584 -0.00020 0.00000 -0.03510 -0.03592 -2.76176 D17 -0.01584 0.00009 0.00000 -0.01277 -0.01283 -0.02867 D18 -2.99742 -0.00022 0.00000 0.02492 0.02505 -2.97237 D19 3.13909 0.00009 0.00000 -0.00717 -0.00723 3.13187 D20 0.15752 -0.00021 0.00000 0.03053 0.03065 0.18817 D21 0.01918 -0.00009 0.00000 0.00817 0.00819 0.02737 D22 -3.12644 -0.00003 0.00000 0.00750 0.00750 -3.11894 D23 -3.13638 -0.00009 0.00000 0.00236 0.00240 -3.13398 D24 0.00119 -0.00003 0.00000 0.00169 0.00171 0.00290 D25 -0.00438 -0.00001 0.00000 0.00735 0.00737 0.00299 D26 -2.98464 -0.00027 0.00000 0.04140 0.04082 -2.94383 D27 2.97871 0.00028 0.00000 -0.02857 -0.02806 2.95064 D28 -0.00156 0.00002 0.00000 0.00548 0.00539 0.00383 D29 2.15600 0.00032 0.00000 0.00575 0.00587 2.16187 D30 -2.79830 -0.00097 0.00000 0.13822 0.13747 -2.66083 D31 0.06674 -0.00003 0.00000 0.03578 0.03582 0.10256 D32 -0.82136 0.00003 0.00000 0.04281 0.04252 -0.77884 D33 0.50753 -0.00126 0.00000 0.17528 0.17412 0.68165 D34 -2.91061 -0.00032 0.00000 0.07284 0.07246 -2.83815 D35 0.02207 -0.00008 0.00000 0.00239 0.00245 0.02452 D36 -3.13305 -0.00009 0.00000 -0.00270 -0.00266 -3.13571 D37 3.00061 0.00019 0.00000 -0.03339 -0.03346 2.96715 D38 -0.15451 0.00019 0.00000 -0.03849 -0.03857 -0.19308 D39 0.83760 -0.00019 0.00000 -0.06392 -0.06329 0.77431 D40 -0.52809 0.00142 0.00000 -0.15902 -0.15803 -0.68612 D41 2.91052 0.00026 0.00000 -0.07097 -0.07049 2.84003 D42 -2.13682 -0.00046 0.00000 -0.02883 -0.02871 -2.16554 D43 2.78068 0.00115 0.00000 -0.12393 -0.12346 2.65722 D44 -0.06390 -0.00001 0.00000 -0.03587 -0.03592 -0.09982 D45 -0.01984 0.00009 0.00000 -0.00730 -0.00733 -0.02717 D46 3.12586 0.00002 0.00000 -0.00663 -0.00665 3.11921 D47 3.13590 0.00009 0.00000 -0.00202 -0.00205 3.13385 D48 -0.00158 0.00003 0.00000 -0.00135 -0.00137 -0.00295 D49 -0.00114 0.00000 0.00000 0.00210 0.00208 0.00094 D50 -3.13887 -0.00006 0.00000 0.00275 0.00277 -3.13611 D51 3.13651 0.00006 0.00000 0.00145 0.00141 3.13792 D52 -0.00123 0.00000 0.00000 0.00210 0.00210 0.00087 Item Value Threshold Converged? Maximum Force 0.005690 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.210364 0.001800 NO RMS Displacement 0.044051 0.001200 NO Predicted change in Energy= 1.509363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.815237 -0.008719 -0.325089 2 8 0 1.435553 0.020140 -1.698854 3 8 0 3.135745 -0.033603 0.215327 4 6 0 -1.808704 -1.406176 0.020983 5 6 0 -0.664703 -0.745221 0.635289 6 6 0 -0.655773 0.712612 0.674091 7 6 0 -1.792583 1.419901 0.099917 8 6 0 -2.844803 0.750867 -0.430577 9 6 0 -2.852750 -0.696558 -0.471481 10 1 0 -1.796940 -2.495581 -0.009008 11 1 0 -1.768681 2.509063 0.131430 12 1 0 -3.706340 1.275475 -0.842451 13 1 0 -3.719542 -1.187511 -0.912834 14 6 0 0.497374 1.372811 1.027629 15 1 0 1.172985 1.041397 1.810745 16 1 0 0.629773 2.425895 0.804898 17 6 0 0.477807 -1.438928 0.956879 18 1 0 1.157265 -1.157763 1.756145 19 1 0 0.598437 -2.479638 0.677373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425561 0.000000 3 O 1.427029 2.560788 0.000000 4 C 3.899436 3.939215 5.135105 0.000000 5 C 2.759504 3.231884 3.889239 1.457041 0.000000 6 C 2.761262 3.237905 3.891389 2.499013 1.458377 7 C 3.903581 3.951679 5.139496 2.827225 2.499298 8 C 4.722718 4.523708 6.066263 2.435208 2.850822 9 C 4.720663 4.517703 6.064099 1.355032 2.452521 10 H 4.396841 4.430963 5.517522 1.089881 2.181934 11 H 4.403646 4.451044 5.524997 3.917001 3.473184 12 H 5.692506 5.361749 7.046043 3.396733 3.939351 13 H 5.689356 5.352687 7.042672 2.138021 3.453165 14 C 2.339921 3.184903 3.098199 3.748880 2.447532 15 H 2.465161 3.664587 2.748347 4.252568 2.819717 16 H 2.934201 3.564507 3.560425 4.609280 3.429346 17 C 2.340440 3.177904 3.096687 2.470852 1.374765 18 H 2.466732 3.660863 2.748134 3.445210 2.178550 19 H 2.931036 3.549099 3.554505 2.716154 2.146042 6 7 8 9 10 6 C 0.000000 7 C 1.456802 0.000000 8 C 2.452266 1.355064 0.000000 9 C 2.850405 2.435128 1.448024 0.000000 10 H 3.472951 3.916999 3.437318 2.136609 0.000000 11 H 2.181807 1.089880 2.136620 3.437254 5.006693 12 H 3.452923 2.138079 1.089541 2.180630 4.308282 13 H 3.938970 3.396679 2.180607 1.089567 2.494864 14 C 1.374990 2.471188 3.699098 4.213425 4.615511 15 H 2.178173 3.444531 4.609833 4.943237 4.964088 16 H 2.145944 2.716032 4.050284 4.848384 5.547279 17 C 2.448285 3.749928 4.214259 3.699181 2.687736 18 H 2.820683 4.253122 4.943801 4.610342 3.692269 19 H 3.429798 4.610513 4.849702 4.050917 2.491827 11 12 13 14 15 11 H 0.000000 12 H 2.494936 0.000000 13 H 4.308248 2.464026 0.000000 14 C 2.688726 4.601944 5.301229 0.000000 15 H 3.691550 5.558962 6.026835 1.086074 0.000000 16 H 2.492600 4.779027 5.909640 1.084493 1.795451 17 C 4.616786 5.302138 4.601824 2.812697 2.713738 18 H 4.964521 6.027272 5.559459 2.714774 2.199894 19 H 5.548732 5.911162 4.779466 3.869658 3.743304 16 17 18 19 16 H 0.000000 17 C 3.870795 0.000000 18 H 3.745094 1.086068 0.000000 19 H 4.907290 1.084320 1.795380 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.808382 -0.000297 0.358147 2 8 0 1.415821 0.017865 1.728471 3 8 0 3.133978 -0.003138 -0.170246 4 6 0 -1.800669 1.413847 -0.066755 5 6 0 -0.656492 0.724563 -0.648748 6 6 0 -0.659120 -0.733791 -0.640845 7 6 0 -1.806921 -1.413347 -0.055159 8 6 0 -2.858485 -0.719395 0.443680 9 6 0 -2.854979 0.728615 0.438220 10 1 0 -1.780279 2.503528 -0.071490 11 1 0 -1.791632 -2.503113 -0.051615 12 1 0 -3.728043 -1.223737 0.863927 13 1 0 -3.721763 1.240266 0.855418 14 6 0 0.491803 -1.414037 -0.962153 15 1 0 1.177295 -1.113214 -1.749023 16 1 0 0.613531 -2.460454 -0.704629 17 6 0 0.494567 1.398592 -0.981502 18 1 0 1.179047 1.086622 -1.764896 19 1 0 0.621116 2.446740 -0.734273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0275074 0.7019246 0.6539559 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 337.9931489668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.017670 0.000847 0.002590 Ang= 2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.385071882016E-02 A.U. after 17 cycles NFock= 16 Conv=0.87D-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 16 -0.003786813 -0.000268996 0.002104674 2 8 0.000323807 0.000125226 0.000472632 3 8 -0.000569732 0.000089607 0.000062580 4 6 0.001566312 0.000056952 0.001369325 5 6 -0.004736424 0.003775925 -0.001993012 6 6 -0.004403344 -0.003690999 -0.002202320 7 6 0.001520439 -0.000125938 0.001236583 8 6 -0.000833546 -0.001758402 -0.000367885 9 6 -0.000827226 0.001792799 -0.000288741 10 1 0.000026033 0.000033539 -0.000031002 11 1 0.000030763 -0.000035453 -0.000033595 12 1 0.000044855 -0.000028792 -0.000030022 13 1 0.000049424 0.000030117 -0.000032543 14 6 0.006378795 0.000746439 -0.001112185 15 1 -0.000487032 0.000209997 0.000926113 16 1 -0.000173784 0.000110349 0.000147933 17 6 0.006769914 -0.000564585 -0.001447474 18 1 -0.000604625 -0.000254024 0.000961778 19 1 -0.000287817 -0.000243761 0.000257161 ------------------------------------------------------------------- Cartesian Forces: Max 0.006769914 RMS 0.001908665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004425714 RMS 0.000795727 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 --- -0.02932 0.00450 0.00539 0.00660 0.00805 Eigenvalues --- 0.00835 0.01040 0.01220 0.01542 0.01585 Eigenvalues --- 0.01713 0.01943 0.02051 0.02221 0.02292 Eigenvalues --- 0.02541 0.02864 0.03009 0.03126 0.03447 Eigenvalues --- 0.03481 0.04188 0.06417 0.07861 0.09975 Eigenvalues --- 0.10369 0.10908 0.11038 0.11057 0.11334 Eigenvalues --- 0.14725 0.14812 0.15982 0.22881 0.23502 Eigenvalues --- 0.25869 0.26178 0.27017 0.27117 0.27490 Eigenvalues --- 0.27968 0.30071 0.37078 0.38469 0.42074 Eigenvalues --- 0.50088 0.52754 0.58262 0.62414 0.64785 Eigenvalues --- 0.71010 Eigenvectors required to have negative eigenvalues: R5 R3 D33 D40 D30 1 -0.52471 -0.51112 0.30505 -0.30282 0.24950 D43 R6 R4 A10 A1 1 -0.24714 -0.11528 -0.11292 0.10745 -0.07928 RFO step: Lambda0=7.318081798D-04 Lambda=-3.14421478D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01547640 RMS(Int)= 0.00023647 Iteration 2 RMS(Cart)= 0.00026073 RMS(Int)= 0.00009193 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69392 -0.00054 0.00000 -0.00400 -0.00400 2.68992 R2 2.69669 -0.00051 0.00000 -0.00314 -0.00314 2.69355 R3 4.42181 -0.00234 0.00000 0.06711 0.06711 4.48892 R4 4.65848 0.00005 0.00000 0.03512 0.03516 4.69364 R5 4.42279 -0.00234 0.00000 0.07140 0.07140 4.49419 R6 4.66145 0.00006 0.00000 0.03279 0.03282 4.69426 R7 2.75341 -0.00121 0.00000 0.00119 0.00118 2.75459 R8 2.56064 0.00088 0.00000 -0.00060 -0.00059 2.56005 R9 2.05958 -0.00003 0.00000 0.00006 0.00006 2.05964 R10 2.75593 -0.00225 0.00000 0.00422 0.00412 2.76006 R11 2.59793 0.00443 0.00000 -0.00232 -0.00234 2.59559 R12 2.75296 -0.00113 0.00000 0.00157 0.00156 2.75452 R13 2.59835 0.00431 0.00000 -0.00238 -0.00244 2.59591 R14 2.56070 0.00087 0.00000 -0.00063 -0.00063 2.56007 R15 2.05957 -0.00004 0.00000 0.00007 0.00007 2.05965 R16 2.73637 -0.00155 0.00000 0.00020 0.00022 2.73659 R17 2.05893 -0.00004 0.00000 -0.00002 -0.00002 2.05892 R18 2.05898 -0.00004 0.00000 -0.00007 -0.00007 2.05892 R19 2.05238 0.00010 0.00000 -0.00046 -0.00044 2.05194 R20 2.04940 0.00006 0.00000 -0.00101 -0.00101 2.04838 R21 2.05237 0.00006 0.00000 -0.00067 -0.00062 2.05175 R22 2.04907 0.00014 0.00000 -0.00070 -0.00070 2.04837 A1 2.22907 0.00011 0.00000 0.01971 0.01969 2.24876 A2 1.97702 0.00004 0.00000 0.00765 0.00768 1.98470 A3 2.42938 0.00014 0.00000 0.00299 0.00301 2.43238 A4 1.96928 0.00014 0.00000 0.01993 0.01988 1.98916 A5 2.42106 0.00024 0.00000 0.01579 0.01569 2.43675 A6 1.88866 -0.00055 0.00000 -0.02700 -0.02717 1.86149 A7 1.49112 -0.00038 0.00000 -0.02512 -0.02527 1.46585 A8 1.88673 -0.00048 0.00000 -0.02403 -0.02423 1.86250 A9 1.48990 -0.00031 0.00000 -0.02310 -0.02326 1.46663 A10 1.28940 0.00116 0.00000 -0.01319 -0.01335 1.27604 A11 1.19935 0.00051 0.00000 -0.01562 -0.01553 1.18382 A12 1.19916 0.00053 0.00000 -0.01573 -0.01567 1.18349 A13 0.92470 0.00007 0.00000 -0.01476 -0.01453 0.91017 A14 2.11838 0.00005 0.00000 0.00113 0.00111 2.11949 A15 2.04492 -0.00003 0.00000 -0.00076 -0.00075 2.04417 A16 2.11973 -0.00001 0.00000 -0.00034 -0.00033 2.11940 A17 2.05950 0.00030 0.00000 -0.00086 -0.00085 2.05866 A18 2.12026 -0.00008 0.00000 -0.00283 -0.00277 2.11750 A19 2.08644 -0.00022 0.00000 0.00702 0.00678 2.09323 A20 2.06016 0.00023 0.00000 -0.00150 -0.00147 2.05868 A21 2.08512 -0.00011 0.00000 0.00834 0.00805 2.09316 A22 2.12077 -0.00011 0.00000 -0.00333 -0.00324 2.11753 A23 2.11828 0.00006 0.00000 0.00123 0.00121 2.11948 A24 2.04505 -0.00004 0.00000 -0.00089 -0.00088 2.04418 A25 2.11970 -0.00001 0.00000 -0.00032 -0.00031 2.11940 A26 2.10464 -0.00031 0.00000 0.00012 0.00012 2.10476 A27 2.12266 0.00017 0.00000 0.00019 0.00019 2.12286 A28 2.05587 0.00014 0.00000 -0.00032 -0.00032 2.05556 A29 2.10479 -0.00032 0.00000 -0.00004 -0.00004 2.10475 A30 2.12258 0.00017 0.00000 0.00029 0.00030 2.12287 A31 2.05581 0.00015 0.00000 -0.00025 -0.00025 2.05555 A32 1.61102 -0.00073 0.00000 -0.02047 -0.02040 1.59062 A33 1.96690 0.00048 0.00000 0.01326 0.01320 1.98010 A34 2.16589 -0.00062 0.00000 0.00141 0.00116 2.16705 A35 2.11276 -0.00004 0.00000 0.00294 0.00301 2.11577 A36 1.94814 0.00036 0.00000 0.00354 0.00343 1.95158 A37 1.60922 -0.00070 0.00000 -0.01949 -0.01942 1.58980 A38 1.96248 0.00061 0.00000 0.01969 0.01962 1.98210 A39 2.16692 -0.00067 0.00000 0.00068 0.00046 2.16738 A40 2.11351 -0.00010 0.00000 0.00207 0.00217 2.11568 A41 1.94827 0.00042 0.00000 0.00348 0.00342 1.95169 D1 1.02392 0.00000 0.00000 0.00156 0.00160 1.02552 D2 -1.16119 0.00028 0.00000 0.00471 0.00479 -1.15640 D3 -2.68639 -0.00048 0.00000 0.00910 0.00885 -2.67753 D4 1.41169 -0.00021 0.00000 0.01225 0.01204 1.42373 D5 -0.86769 -0.00056 0.00000 -0.01442 -0.01428 -0.88197 D6 -3.05280 -0.00029 0.00000 -0.01128 -0.01109 -3.06389 D7 -1.33685 -0.00037 0.00000 -0.01142 -0.01134 -1.34819 D8 2.76122 -0.00009 0.00000 -0.00827 -0.00815 2.75307 D9 -1.03284 0.00014 0.00000 0.01282 0.01289 -1.01995 D10 1.15065 -0.00014 0.00000 0.01145 0.01143 1.16207 D11 2.68972 0.00039 0.00000 -0.01387 -0.01362 2.67610 D12 -1.40998 0.00011 0.00000 -0.01524 -0.01508 -1.42506 D13 0.86853 0.00057 0.00000 0.01344 0.01333 0.88186 D14 3.05202 0.00029 0.00000 0.01207 0.01187 3.06389 D15 1.33794 0.00038 0.00000 0.01039 0.01035 1.34830 D16 -2.76176 0.00010 0.00000 0.00901 0.00889 -2.75286 D17 -0.02867 0.00001 0.00000 0.00400 0.00399 -0.02468 D18 -2.97237 0.00004 0.00000 -0.01599 -0.01595 -2.98832 D19 3.13187 -0.00003 0.00000 0.00205 0.00203 3.13390 D20 0.18817 -0.00001 0.00000 -0.01794 -0.01790 0.17026 D21 0.02737 -0.00001 0.00000 -0.00180 -0.00178 0.02559 D22 -3.11894 -0.00005 0.00000 -0.00209 -0.00209 -3.12103 D23 -3.13398 0.00004 0.00000 0.00024 0.00025 -3.13372 D24 0.00290 0.00000 0.00000 -0.00006 -0.00006 0.00284 D25 0.00299 -0.00002 0.00000 -0.00340 -0.00340 -0.00041 D26 -2.94383 -0.00003 0.00000 -0.02270 -0.02281 -2.96664 D27 2.95064 -0.00003 0.00000 0.01506 0.01515 2.96579 D28 0.00383 -0.00004 0.00000 -0.00425 -0.00427 -0.00044 D29 2.16187 0.00011 0.00000 0.00181 0.00179 2.16366 D30 -2.66083 0.00100 0.00000 -0.03092 -0.03094 -2.69177 D31 0.10256 -0.00010 0.00000 -0.00932 -0.00933 0.09323 D32 -0.77884 0.00008 0.00000 -0.01758 -0.01766 -0.79650 D33 0.68165 0.00097 0.00000 -0.05032 -0.05039 0.63125 D34 -2.83815 -0.00014 0.00000 -0.02871 -0.02879 -2.86694 D35 0.02452 0.00002 0.00000 0.00073 0.00075 0.02527 D36 -3.13571 0.00004 0.00000 0.00232 0.00234 -3.13337 D37 2.96715 0.00003 0.00000 0.02182 0.02178 2.98893 D38 -0.19308 0.00005 0.00000 0.02341 0.02336 -0.16972 D39 0.77431 -0.00003 0.00000 0.02388 0.02395 0.79826 D40 -0.68612 -0.00088 0.00000 0.05343 0.05351 -0.63261 D41 2.84003 0.00003 0.00000 0.02676 0.02684 2.86686 D42 -2.16554 -0.00008 0.00000 0.00361 0.00361 -2.16193 D43 2.65722 -0.00093 0.00000 0.03316 0.03317 2.69039 D44 -0.09982 -0.00001 0.00000 0.00649 0.00649 -0.09333 D45 -0.02717 0.00000 0.00000 0.00152 0.00150 -0.02567 D46 3.11921 0.00003 0.00000 0.00170 0.00169 3.12090 D47 3.13385 -0.00001 0.00000 -0.00012 -0.00014 3.13371 D48 -0.00295 0.00002 0.00000 0.00005 0.00005 -0.00290 D49 0.00094 -0.00001 0.00000 -0.00103 -0.00104 -0.00009 D50 -3.13611 0.00003 0.00000 -0.00075 -0.00074 -3.13685 D51 3.13792 -0.00004 0.00000 -0.00121 -0.00122 3.13670 D52 0.00087 0.00000 0.00000 -0.00092 -0.00092 -0.00005 Item Value Threshold Converged? Maximum Force 0.004426 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.071636 0.001800 NO RMS Displacement 0.015490 0.001200 NO Predicted change in Energy= 2.162900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.817894 -0.006792 -0.357103 2 8 0 1.440971 0.037131 -1.729032 3 8 0 3.125133 -0.029414 0.210595 4 6 0 -1.807765 -1.407293 0.021810 5 6 0 -0.659891 -0.747799 0.631927 6 6 0 -0.649435 0.712233 0.669724 7 6 0 -1.787236 1.418799 0.094524 8 6 0 -2.840261 0.750314 -0.434217 9 6 0 -2.850799 -0.697310 -0.471413 10 1 0 -1.798124 -2.496815 -0.005754 11 1 0 -1.761744 2.508048 0.122925 12 1 0 -3.700871 1.275105 -0.847772 13 1 0 -3.718819 -1.187591 -0.911007 14 6 0 0.491526 1.380032 1.042949 15 1 0 1.179704 1.031455 1.807116 16 1 0 0.614158 2.438269 0.842806 17 6 0 0.471233 -1.450250 0.969127 18 1 0 1.165181 -1.151287 1.748802 19 1 0 0.578502 -2.498371 0.714406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423443 0.000000 3 O 1.425366 2.569627 0.000000 4 C 3.905173 3.963091 5.125199 0.000000 5 C 2.768879 3.256358 3.875565 1.457666 0.000000 6 C 2.767505 3.252629 3.874043 2.500783 1.460559 7 C 3.902979 3.956727 5.122711 2.827102 2.500772 8 C 4.719912 4.529253 6.050594 2.435011 2.852196 9 C 4.720865 4.532140 6.051692 1.354719 2.453566 10 H 4.404457 4.458958 5.511200 1.089913 2.182033 11 H 4.400983 4.448883 5.507083 3.916917 3.474724 12 H 5.686895 5.361692 7.029668 3.396363 3.940712 13 H 5.688259 5.365869 7.031291 2.137883 3.454143 14 C 2.375433 3.223152 3.100845 3.754816 2.454051 15 H 2.483765 3.682565 2.731120 4.249680 2.816190 16 H 2.977766 3.614338 3.576891 4.618235 3.437834 17 C 2.378225 3.229978 3.104405 2.468417 1.373529 18 H 2.484097 3.685610 2.732414 3.447673 2.177406 19 H 2.981977 3.625329 3.582583 2.713745 2.145908 6 7 8 9 10 6 C 0.000000 7 C 1.457629 0.000000 8 C 2.453539 1.354733 0.000000 9 C 2.852193 2.435029 1.448140 0.000000 10 H 3.474730 3.916913 3.437074 2.136161 0.000000 11 H 2.182011 1.089917 2.136173 3.437091 5.006649 12 H 3.454110 2.137888 1.089533 2.180525 4.307763 13 H 3.940706 3.396377 2.180520 1.089531 2.494518 14 C 1.373697 2.468556 3.698563 4.216607 4.623010 15 H 2.177456 3.447570 4.611153 4.942193 4.960106 16 H 2.146119 2.714027 4.051296 4.854375 5.558257 17 C 2.453950 3.754604 4.216378 3.698373 2.682475 18 H 2.816017 4.249559 4.942188 4.611241 3.697308 19 H 3.437704 4.617921 4.853991 4.050937 2.483341 11 12 13 14 15 11 H 0.000000 12 H 2.494517 0.000000 13 H 4.307773 2.463574 0.000000 14 C 2.682553 4.600220 5.304492 0.000000 15 H 3.697153 5.561277 6.025603 1.085839 0.000000 16 H 2.483547 4.778125 5.915862 1.083957 1.796903 17 C 4.622809 5.304256 4.600047 2.831317 2.713488 18 H 4.959950 6.025615 5.561417 2.712861 2.183570 19 H 5.557952 5.915450 4.777770 3.893265 3.743679 16 17 18 19 16 H 0.000000 17 C 3.893195 0.000000 18 H 3.742910 1.085742 0.000000 19 H 4.938439 1.083950 1.796887 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.811863 -0.000215 0.374250 2 8 0 1.428290 -0.011160 1.744995 3 8 0 3.121848 0.001829 -0.187536 4 6 0 -1.803342 1.413260 -0.053246 5 6 0 -0.656700 0.733381 -0.642963 6 6 0 -0.655013 -0.727168 -0.648074 7 6 0 -1.799789 -1.413824 -0.062691 8 6 0 -2.851151 -0.727348 0.445924 9 6 0 -2.852993 0.720783 0.450711 10 1 0 -1.787156 2.503048 -0.049990 11 1 0 -1.780838 -2.503569 -0.066622 12 1 0 -3.716877 -1.237564 0.866970 13 1 0 -3.720033 1.225994 0.875071 14 6 0 0.483563 -1.410007 -1.000807 15 1 0 1.177417 -1.082765 -1.769263 16 1 0 0.598776 -2.464221 -0.776480 17 6 0 0.480265 1.421289 -0.990347 18 1 0 1.175995 1.100784 -1.759809 19 1 0 0.592765 2.474182 -0.758599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9979124 0.7006168 0.6546206 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 337.6034310248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005447 -0.001044 -0.000640 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.398609076348E-02 A.U. after 16 cycles NFock= 15 Conv=0.71D-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 16 0.001111366 0.000090111 -0.000652741 2 8 -0.000123954 -0.000052682 -0.000076117 3 8 0.000147636 -0.000034657 -0.000028678 4 6 -0.000339617 -0.000028934 -0.000295951 5 6 0.000880606 -0.000772152 0.000347846 6 6 0.000917279 0.000792534 0.000428991 7 6 -0.000337260 0.000047288 -0.000280488 8 6 0.000172566 0.000375870 0.000075866 9 6 0.000162344 -0.000383495 0.000054849 10 1 -0.000002716 -0.000006106 0.000002077 11 1 -0.000000725 0.000006727 -0.000000333 12 1 -0.000010127 0.000004931 0.000003670 13 1 -0.000010258 -0.000004207 0.000006291 14 6 -0.001564377 -0.000011955 0.000503349 15 1 0.000191019 -0.000082928 -0.000281397 16 1 0.000054031 -0.000034417 -0.000016181 17 6 -0.001543589 -0.000046609 0.000505117 18 1 0.000215508 0.000100651 -0.000270300 19 1 0.000080267 0.000040030 -0.000025872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001564377 RMS 0.000443696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851569 RMS 0.000180930 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 --- -0.03973 0.00457 0.00540 0.00679 0.00812 Eigenvalues --- 0.00835 0.01040 0.01226 0.01528 0.01575 Eigenvalues --- 0.01727 0.01943 0.02187 0.02222 0.02295 Eigenvalues --- 0.02543 0.02864 0.03029 0.03172 0.03454 Eigenvalues --- 0.03499 0.04280 0.06430 0.07887 0.10070 Eigenvalues --- 0.10370 0.10909 0.11039 0.11059 0.11346 Eigenvalues --- 0.14725 0.14814 0.16000 0.22893 0.23512 Eigenvalues --- 0.25870 0.26180 0.27021 0.27121 0.27491 Eigenvalues --- 0.27968 0.30080 0.37111 0.38471 0.42075 Eigenvalues --- 0.50088 0.52754 0.58274 0.62429 0.64786 Eigenvalues --- 0.71011 Eigenvectors required to have negative eigenvalues: R5 R3 D40 D33 D43 1 0.52502 0.51944 0.30142 -0.30013 0.24461 D30 R4 R6 A10 R13 1 -0.24382 0.11396 0.11260 -0.11192 -0.08499 RFO step: Lambda0=4.463295633D-05 Lambda=-1.59316550D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00348153 RMS(Int)= 0.00001160 Iteration 2 RMS(Cart)= 0.00001166 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68992 0.00010 0.00000 0.00085 0.00085 2.69077 R2 2.69355 0.00012 0.00000 0.00060 0.00060 2.69416 R3 4.48892 0.00071 0.00000 -0.01328 -0.01328 4.47564 R4 4.69364 -0.00002 0.00000 -0.00787 -0.00787 4.68577 R5 4.49419 0.00068 0.00000 -0.01781 -0.01781 4.47638 R6 4.69426 -0.00003 0.00000 -0.00853 -0.00853 4.68573 R7 2.75459 0.00028 0.00000 -0.00060 -0.00060 2.75399 R8 2.56005 -0.00017 0.00000 0.00032 0.00032 2.56037 R9 2.05964 0.00001 0.00000 -0.00004 -0.00004 2.05960 R10 2.76006 0.00050 0.00000 -0.00123 -0.00123 2.75883 R11 2.59559 -0.00079 0.00000 0.00126 0.00126 2.59685 R12 2.75452 0.00027 0.00000 -0.00056 -0.00056 2.75396 R13 2.59591 -0.00085 0.00000 0.00103 0.00103 2.59694 R14 2.56007 -0.00017 0.00000 0.00030 0.00030 2.56038 R15 2.05965 0.00001 0.00000 -0.00004 -0.00004 2.05960 R16 2.73659 0.00034 0.00000 -0.00027 -0.00026 2.73632 R17 2.05892 0.00001 0.00000 0.00000 0.00000 2.05892 R18 2.05892 0.00001 0.00000 0.00001 0.00001 2.05892 R19 2.05194 0.00000 0.00000 0.00011 0.00011 2.05205 R20 2.04838 -0.00002 0.00000 0.00010 0.00010 2.04848 R21 2.05175 0.00002 0.00000 0.00025 0.00025 2.05201 R22 2.04837 -0.00002 0.00000 0.00010 0.00010 2.04847 A1 2.24876 -0.00001 0.00000 -0.00416 -0.00417 2.24460 A2 1.98470 -0.00002 0.00000 -0.00182 -0.00182 1.98288 A3 2.43238 -0.00004 0.00000 -0.00071 -0.00071 2.43167 A4 1.98916 -0.00006 0.00000 -0.00679 -0.00680 1.98236 A5 2.43675 -0.00008 0.00000 -0.00565 -0.00566 2.43109 A6 1.86149 0.00015 0.00000 0.00738 0.00737 1.86886 A7 1.46585 0.00010 0.00000 0.00726 0.00725 1.47310 A8 1.86250 0.00012 0.00000 0.00646 0.00645 1.86894 A9 1.46663 0.00007 0.00000 0.00652 0.00651 1.47314 A10 1.27604 -0.00029 0.00000 0.00284 0.00284 1.27888 A11 1.18382 -0.00013 0.00000 0.00278 0.00278 1.18660 A12 1.18349 -0.00013 0.00000 0.00303 0.00303 1.18653 A13 0.91017 -0.00002 0.00000 0.00229 0.00230 0.91247 A14 2.11949 -0.00002 0.00000 -0.00039 -0.00040 2.11909 A15 2.04417 0.00001 0.00000 0.00032 0.00032 2.04448 A16 2.11940 0.00001 0.00000 0.00008 0.00008 2.11948 A17 2.05866 -0.00006 0.00000 0.00038 0.00038 2.05903 A18 2.11750 0.00004 0.00000 0.00088 0.00088 2.11838 A19 2.09323 0.00002 0.00000 -0.00181 -0.00182 2.09141 A20 2.05868 -0.00006 0.00000 0.00038 0.00038 2.05907 A21 2.09316 0.00002 0.00000 -0.00183 -0.00184 2.09133 A22 2.11753 0.00003 0.00000 0.00088 0.00088 2.11841 A23 2.11948 -0.00002 0.00000 -0.00039 -0.00039 2.11909 A24 2.04418 0.00001 0.00000 0.00031 0.00031 2.04449 A25 2.11940 0.00001 0.00000 0.00008 0.00008 2.11947 A26 2.10476 0.00007 0.00000 0.00000 0.00000 2.10476 A27 2.12286 -0.00004 0.00000 -0.00011 -0.00011 2.12275 A28 2.05556 -0.00004 0.00000 0.00011 0.00011 2.05567 A29 2.10475 0.00007 0.00000 0.00001 0.00001 2.10476 A30 2.12287 -0.00004 0.00000 -0.00013 -0.00013 2.12274 A31 2.05555 -0.00003 0.00000 0.00011 0.00011 2.05567 A32 1.59062 0.00020 0.00000 0.00359 0.00359 1.59421 A33 1.98010 -0.00012 0.00000 -0.00198 -0.00198 1.97812 A34 2.16705 0.00018 0.00000 -0.00018 -0.00019 2.16686 A35 2.11577 -0.00001 0.00000 -0.00057 -0.00057 2.11521 A36 1.95158 -0.00008 0.00000 -0.00060 -0.00060 1.95098 A37 1.58980 0.00020 0.00000 0.00424 0.00425 1.59405 A38 1.98210 -0.00014 0.00000 -0.00383 -0.00384 1.97826 A39 2.16738 0.00018 0.00000 -0.00038 -0.00039 2.16699 A40 2.11568 0.00001 0.00000 -0.00047 -0.00046 2.11522 A41 1.95169 -0.00010 0.00000 -0.00071 -0.00072 1.95097 D1 1.02552 -0.00004 0.00000 -0.00394 -0.00394 1.02158 D2 -1.15640 -0.00010 0.00000 -0.00459 -0.00459 -1.16099 D3 -2.67753 0.00011 0.00000 -0.00357 -0.00358 -2.68112 D4 1.42373 0.00005 0.00000 -0.00422 -0.00424 1.41950 D5 -0.88197 0.00013 0.00000 0.00224 0.00225 -0.87973 D6 -3.06389 0.00007 0.00000 0.00158 0.00159 -3.06230 D7 -1.34819 0.00007 0.00000 0.00145 0.00146 -1.34674 D8 2.75307 0.00001 0.00000 0.00080 0.00080 2.75388 D9 -1.01995 -0.00002 0.00000 -0.00230 -0.00230 -1.02225 D10 1.16207 0.00005 0.00000 -0.00177 -0.00178 1.16030 D11 2.67610 -0.00008 0.00000 0.00489 0.00491 2.68101 D12 -1.42506 0.00000 0.00000 0.00542 0.00543 -1.41963 D13 0.88186 -0.00014 0.00000 -0.00213 -0.00214 0.87972 D14 3.06389 -0.00006 0.00000 -0.00161 -0.00162 3.06227 D15 1.34830 -0.00009 0.00000 -0.00154 -0.00154 1.34675 D16 -2.75286 -0.00001 0.00000 -0.00102 -0.00102 -2.75389 D17 -0.02468 0.00001 0.00000 -0.00065 -0.00065 -0.02533 D18 -2.98832 -0.00001 0.00000 0.00309 0.00309 -2.98523 D19 3.13390 0.00001 0.00000 -0.00049 -0.00049 3.13341 D20 0.17026 -0.00001 0.00000 0.00326 0.00326 0.17352 D21 0.02559 0.00000 0.00000 0.00040 0.00040 0.02599 D22 -3.12103 0.00001 0.00000 0.00034 0.00034 -3.12069 D23 -3.13372 -0.00001 0.00000 0.00023 0.00023 -3.13349 D24 0.00284 0.00000 0.00000 0.00017 0.00017 0.00301 D25 -0.00041 0.00000 0.00000 0.00040 0.00040 -0.00001 D26 -2.96664 -0.00001 0.00000 0.00388 0.00387 -2.96277 D27 2.96579 0.00002 0.00000 -0.00300 -0.00300 2.96279 D28 -0.00044 0.00001 0.00000 0.00047 0.00047 0.00003 D29 2.16366 -0.00001 0.00000 -0.00041 -0.00041 2.16326 D30 -2.69177 -0.00029 0.00000 0.00715 0.00715 -2.68462 D31 0.09323 0.00002 0.00000 0.00146 0.00146 0.09469 D32 -0.79650 -0.00002 0.00000 0.00318 0.00318 -0.79333 D33 0.63125 -0.00030 0.00000 0.01074 0.01073 0.64199 D34 -2.86694 0.00001 0.00000 0.00505 0.00505 -2.86189 D35 0.02527 -0.00001 0.00000 0.00007 0.00008 0.02535 D36 -3.13337 -0.00001 0.00000 -0.00004 -0.00003 -3.13341 D37 2.98893 0.00000 0.00000 -0.00373 -0.00374 2.98519 D38 -0.16972 0.00000 0.00000 -0.00384 -0.00385 -0.17357 D39 0.79826 0.00000 0.00000 -0.00481 -0.00481 0.79346 D40 -0.63261 0.00029 0.00000 -0.00980 -0.00980 -0.64240 D41 2.86686 0.00000 0.00000 -0.00491 -0.00491 2.86195 D42 -2.16193 0.00000 0.00000 -0.00116 -0.00116 -2.16308 D43 2.69039 0.00029 0.00000 -0.00614 -0.00614 2.68425 D44 -0.09333 0.00000 0.00000 -0.00126 -0.00126 -0.09458 D45 -0.02567 0.00000 0.00000 -0.00033 -0.00033 -0.02601 D46 3.12090 0.00000 0.00000 -0.00023 -0.00023 3.12068 D47 3.13371 0.00000 0.00000 -0.00022 -0.00022 3.13349 D48 -0.00290 0.00000 0.00000 -0.00012 -0.00012 -0.00302 D49 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D50 -3.13685 -0.00001 0.00000 0.00016 0.00016 -3.13669 D51 3.13670 0.00001 0.00000 0.00000 0.00000 3.13670 D52 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.014180 0.001800 NO RMS Displacement 0.003483 0.001200 NO Predicted change in Energy= 1.437540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.817069 -0.007421 -0.349905 2 8 0 1.436725 0.030748 -1.721528 3 8 0 3.128288 -0.030918 0.209318 4 6 0 -1.807608 -1.406898 0.021194 5 6 0 -0.660823 -0.746893 0.632050 6 6 0 -0.650920 0.712476 0.670430 7 6 0 -1.788390 1.419202 0.095528 8 6 0 -2.841215 0.750455 -0.433687 9 6 0 -2.851053 -0.697011 -0.471761 10 1 0 -1.797284 -2.496373 -0.007193 11 1 0 -1.763254 2.508423 0.124446 12 1 0 -3.701982 1.275191 -0.846985 13 1 0 -3.718719 -1.187551 -0.911774 14 6 0 0.492581 1.378699 1.040692 15 1 0 1.178191 1.032719 1.808422 16 1 0 0.617254 2.436052 0.836882 17 6 0 0.473304 -1.447172 0.966384 18 1 0 1.163529 -1.151340 1.750729 19 1 0 0.583663 -2.493925 0.707174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423892 0.000000 3 O 1.425686 2.567753 0.000000 4 C 3.903143 3.953429 5.127551 0.000000 5 C 2.766044 3.247116 3.879264 1.457349 0.000000 6 C 2.765918 3.247226 3.879133 2.500236 1.459908 7 C 3.902947 3.953588 5.127331 2.827143 2.500247 8 C 4.720276 4.525183 6.054665 2.435043 2.851659 9 C 4.720354 4.525106 6.054756 1.354888 2.453160 10 H 4.401804 4.447932 5.512405 1.089894 2.181938 11 H 4.401498 4.448186 5.512045 3.916933 3.474205 12 H 5.687891 5.359083 7.033796 3.396467 3.940180 13 H 5.688000 5.358969 7.033929 2.137963 3.453737 14 C 2.368408 3.215314 3.102444 3.753637 2.452646 15 H 2.479603 3.678496 2.737031 4.249812 2.816530 16 H 2.969609 3.605895 3.575622 4.616661 3.436070 17 C 2.368798 3.215167 3.102880 2.469325 1.374196 18 H 2.479582 3.678116 2.737074 3.447354 2.177907 19 H 2.970086 3.605591 3.576225 2.714843 2.146278 6 7 8 9 10 6 C 0.000000 7 C 1.457330 0.000000 8 C 2.453143 1.354892 0.000000 9 C 2.851638 2.435041 1.448000 0.000000 10 H 3.474196 3.916933 3.437089 2.136342 0.000000 11 H 2.181928 1.089894 2.136344 3.437088 5.006643 12 H 3.453719 2.137968 1.089533 2.180471 4.307879 13 H 3.940160 3.396467 2.180469 1.089535 2.494633 14 C 1.374242 2.469373 3.699011 4.216156 4.621442 15 H 2.177895 3.447314 4.611112 4.942267 4.960282 16 H 2.146318 2.714905 4.051739 4.853635 5.556192 17 C 2.452662 3.753632 4.216136 3.698966 2.684073 18 H 2.816573 4.249848 4.942315 4.611154 3.696730 19 H 3.436067 4.616634 4.853592 4.051674 2.485806 11 12 13 14 15 11 H 0.000000 12 H 2.494636 0.000000 13 H 4.307879 2.463651 0.000000 14 C 2.684134 4.600913 5.304037 0.000000 15 H 3.696698 5.561121 6.025677 1.085897 0.000000 16 H 2.485884 4.778996 5.915146 1.084010 1.796631 17 C 4.621448 5.304016 4.600862 2.826913 2.712149 18 H 4.960314 6.025726 5.561166 2.712088 2.184870 19 H 5.556175 5.915099 4.778921 3.888026 3.742115 16 17 18 19 16 H 0.000000 17 C 3.888048 0.000000 18 H 3.742047 1.085874 0.000000 19 H 4.931797 1.084002 1.796604 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.810950 -0.000069 0.370661 2 8 0 1.422406 0.000478 1.740516 3 8 0 3.125521 -0.000143 -0.181138 4 6 0 -1.801789 1.413513 -0.058788 5 6 0 -0.656054 0.729937 -0.645202 6 6 0 -0.655980 -0.729971 -0.645114 7 6 0 -1.801604 -1.413630 -0.058627 8 6 0 -2.852850 -0.724098 0.446507 9 6 0 -2.852939 0.723902 0.446427 10 1 0 -1.784127 2.503264 -0.059012 11 1 0 -1.783803 -2.503379 -0.058729 12 1 0 -3.719592 -1.231955 0.868315 13 1 0 -3.719743 1.231696 0.868187 14 6 0 0.485033 -1.413401 -0.990879 15 1 0 1.177449 -1.092393 -1.763334 16 1 0 0.601237 -2.465832 -0.758580 17 6 0 0.484788 1.413512 -0.991059 18 1 0 1.177495 1.092477 -1.763210 19 1 0 0.600848 2.465966 -0.758823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048919 0.7010657 0.6545939 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 337.7034017136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002213 0.000376 0.000247 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400167006961E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-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 16 0.000074720 -0.000014668 -0.000051668 2 8 -0.000004724 0.000008167 -0.000010833 3 8 0.000013826 0.000002262 -0.000003494 4 6 -0.000017938 -0.000003850 -0.000019563 5 6 0.000028963 -0.000035550 0.000019019 6 6 0.000059233 0.000044421 0.000029095 7 6 -0.000019298 0.000005887 -0.000022030 8 6 0.000008771 0.000022553 0.000002792 9 6 0.000007049 -0.000021886 0.000000834 10 1 -0.000000248 -0.000000647 -0.000000036 11 1 -0.000000213 0.000000595 0.000000095 12 1 -0.000000910 0.000000247 0.000000562 13 1 -0.000000901 -0.000000237 0.000000562 14 6 -0.000115545 0.000001188 0.000053059 15 1 0.000016751 -0.000006313 -0.000027218 16 1 0.000008541 -0.000005962 -0.000002502 17 6 -0.000079183 -0.000004554 0.000046918 18 1 0.000013391 0.000006810 -0.000015908 19 1 0.000007715 0.000001540 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115545 RMS 0.000028651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056579 RMS 0.000012011 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 --- -0.03578 0.00457 0.00541 0.00663 0.00805 Eigenvalues --- 0.00828 0.01040 0.01228 0.01476 0.01568 Eigenvalues --- 0.01724 0.01943 0.02220 0.02225 0.02298 Eigenvalues --- 0.02543 0.02864 0.03034 0.03194 0.03456 Eigenvalues --- 0.03504 0.04288 0.06423 0.07883 0.10120 Eigenvalues --- 0.10372 0.10909 0.11039 0.11060 0.11344 Eigenvalues --- 0.14725 0.14815 0.15997 0.22891 0.23514 Eigenvalues --- 0.25872 0.26180 0.27025 0.27120 0.27491 Eigenvalues --- 0.27968 0.30091 0.37202 0.38472 0.42078 Eigenvalues --- 0.50088 0.52759 0.58277 0.62499 0.64786 Eigenvalues --- 0.71013 Eigenvectors required to have negative eigenvalues: R3 R5 D40 D33 D43 1 0.52153 0.51961 0.30144 -0.29721 0.23890 D30 R4 R6 A10 R13 1 -0.23610 0.12767 0.12160 -0.10910 -0.08085 RFO step: Lambda0=2.373457947D-07 Lambda=-1.05937835D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031667 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69077 0.00001 0.00000 0.00009 0.00009 2.69086 R2 2.69416 0.00001 0.00000 0.00006 0.00006 2.69422 R3 4.47564 0.00006 0.00000 -0.00102 -0.00102 4.47463 R4 4.68577 0.00000 0.00000 -0.00058 -0.00058 4.68519 R5 4.47638 0.00005 0.00000 -0.00139 -0.00139 4.47499 R6 4.68573 0.00000 0.00000 -0.00043 -0.00043 4.68530 R7 2.75399 0.00002 0.00000 -0.00007 -0.00007 2.75392 R8 2.56037 -0.00001 0.00000 0.00004 0.00004 2.56041 R9 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R10 2.75883 0.00002 0.00000 -0.00012 -0.00012 2.75871 R11 2.59685 -0.00003 0.00000 0.00015 0.00015 2.59701 R12 2.75396 0.00002 0.00000 -0.00005 -0.00005 2.75391 R13 2.59694 -0.00005 0.00000 0.00009 0.00009 2.59703 R14 2.56038 -0.00001 0.00000 0.00003 0.00003 2.56041 R15 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R16 2.73632 0.00002 0.00000 -0.00003 -0.00003 2.73630 R17 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R18 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R19 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05204 R20 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04848 R21 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R22 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 2.24460 0.00000 0.00000 -0.00044 -0.00044 2.24415 A2 1.98288 0.00000 0.00000 -0.00070 -0.00070 1.98218 A3 2.43167 0.00000 0.00000 -0.00065 -0.00065 2.43102 A4 1.98236 0.00001 0.00000 0.00024 0.00024 1.98260 A5 2.43109 0.00000 0.00000 0.00034 0.00034 2.43144 A6 1.86886 0.00001 0.00000 0.00055 0.00055 1.86941 A7 1.47310 0.00001 0.00000 0.00057 0.00057 1.47367 A8 1.86894 0.00001 0.00000 0.00055 0.00055 1.86949 A9 1.47314 0.00001 0.00000 0.00060 0.00060 1.47374 A10 1.27888 -0.00002 0.00000 0.00012 0.00012 1.27900 A11 1.18660 -0.00001 0.00000 0.00005 0.00005 1.18665 A12 1.18653 -0.00001 0.00000 0.00011 0.00011 1.18663 A13 0.91247 0.00000 0.00000 -0.00001 -0.00001 0.91246 A14 2.11909 0.00000 0.00000 -0.00005 -0.00005 2.11904 A15 2.04448 0.00000 0.00000 0.00004 0.00004 2.04452 A16 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A17 2.05903 0.00000 0.00000 0.00006 0.00006 2.05909 A18 2.11838 0.00001 0.00000 0.00013 0.00013 2.11851 A19 2.09141 -0.00001 0.00000 -0.00026 -0.00026 2.09115 A20 2.05907 0.00000 0.00000 0.00003 0.00003 2.05910 A21 2.09133 0.00000 0.00000 -0.00019 -0.00019 2.09114 A22 2.11841 0.00000 0.00000 0.00010 0.00010 2.11851 A23 2.11909 0.00000 0.00000 -0.00004 -0.00004 2.11904 A24 2.04449 0.00000 0.00000 0.00003 0.00003 2.04452 A25 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A26 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A27 2.12275 0.00000 0.00000 -0.00002 -0.00002 2.12273 A28 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A29 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A30 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A31 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A32 1.59421 0.00002 0.00000 0.00027 0.00027 1.59448 A33 1.97812 -0.00001 0.00000 -0.00032 -0.00032 1.97780 A34 2.16686 0.00002 0.00000 0.00002 0.00002 2.16688 A35 2.11521 0.00000 0.00000 0.00000 0.00000 2.11520 A36 1.95098 -0.00001 0.00000 -0.00007 -0.00007 1.95091 A37 1.59405 0.00002 0.00000 0.00036 0.00036 1.59441 A38 1.97826 -0.00001 0.00000 -0.00040 -0.00040 1.97786 A39 2.16699 0.00001 0.00000 -0.00008 -0.00008 2.16691 A40 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A41 1.95097 -0.00001 0.00000 -0.00006 -0.00006 1.95092 D1 1.02158 0.00000 0.00000 0.00047 0.00047 1.02205 D2 -1.16099 0.00000 0.00000 0.00043 0.00043 -1.16056 D3 -2.68112 0.00000 0.00000 -0.00045 -0.00045 -2.68157 D4 1.41950 0.00000 0.00000 -0.00048 -0.00048 1.41901 D5 -0.87973 0.00000 0.00000 0.00004 0.00004 -0.87969 D6 -3.06230 0.00000 0.00000 0.00000 0.00000 -3.06229 D7 -1.34674 0.00000 0.00000 -0.00001 -0.00001 -1.34675 D8 2.75388 0.00000 0.00000 -0.00005 -0.00005 2.75383 D9 -1.02225 0.00000 0.00000 0.00074 0.00074 -1.02150 D10 1.16030 0.00001 0.00000 0.00080 0.00080 1.16109 D11 2.68101 -0.00001 0.00000 0.00046 0.00046 2.68147 D12 -1.41963 0.00000 0.00000 0.00051 0.00051 -1.41912 D13 0.87972 -0.00001 0.00000 -0.00003 -0.00003 0.87969 D14 3.06227 0.00000 0.00000 0.00002 0.00002 3.06229 D15 1.34675 0.00000 0.00000 0.00002 0.00002 1.34678 D16 -2.75389 0.00000 0.00000 0.00008 0.00008 -2.75381 D17 -0.02533 0.00000 0.00000 0.00000 0.00000 -0.02533 D18 -2.98523 0.00000 0.00000 0.00044 0.00044 -2.98478 D19 3.13341 0.00000 0.00000 0.00001 0.00001 3.13342 D20 0.17352 0.00000 0.00000 0.00045 0.00045 0.17397 D21 0.02599 0.00000 0.00000 -0.00001 -0.00001 0.02598 D22 -3.12069 0.00000 0.00000 0.00000 0.00000 -3.12069 D23 -3.13349 0.00000 0.00000 -0.00002 -0.00002 -3.13351 D24 0.00301 0.00000 0.00000 -0.00001 -0.00001 0.00300 D25 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D26 -2.96277 0.00000 0.00000 0.00039 0.00039 -2.96238 D27 2.96279 0.00000 0.00000 -0.00038 -0.00038 2.96242 D28 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D29 2.16326 0.00000 0.00000 -0.00025 -0.00025 2.16300 D30 -2.68462 -0.00002 0.00000 0.00050 0.00050 -2.68412 D31 0.09469 0.00000 0.00000 -0.00001 -0.00001 0.09468 D32 -0.79333 0.00000 0.00000 0.00016 0.00016 -0.79316 D33 0.64199 -0.00002 0.00000 0.00092 0.00092 0.64290 D34 -2.86189 0.00000 0.00000 0.00041 0.00041 -2.86148 D35 0.02535 0.00000 0.00000 -0.00003 -0.00003 0.02532 D36 -3.13341 0.00000 0.00000 -0.00003 -0.00003 -3.13343 D37 2.98519 0.00000 0.00000 -0.00044 -0.00044 2.98475 D38 -0.17357 0.00000 0.00000 -0.00043 -0.00043 -0.17400 D39 0.79346 0.00000 0.00000 -0.00025 -0.00025 0.79321 D40 -0.64240 0.00002 0.00000 -0.00064 -0.00064 -0.64304 D41 2.86195 0.00000 0.00000 -0.00045 -0.00045 2.86151 D42 -2.16308 0.00000 0.00000 0.00015 0.00015 -2.16293 D43 2.68425 0.00002 0.00000 -0.00024 -0.00024 2.68400 D44 -0.09458 0.00000 0.00000 -0.00006 -0.00006 -0.09464 D45 -0.02601 0.00000 0.00000 0.00002 0.00002 -0.02598 D46 3.12068 0.00000 0.00000 0.00001 0.00001 3.12069 D47 3.13349 0.00000 0.00000 0.00002 0.00002 3.13351 D48 -0.00302 0.00000 0.00000 0.00001 0.00001 -0.00301 D49 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -3.13669 0.00000 0.00000 -0.00002 -0.00002 -3.13670 D51 3.13670 0.00000 0.00000 0.00001 0.00001 3.13671 D52 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001385 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy= 6.570475D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4239 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4257 -DE/DX = 0.0 ! ! R3 R(1,14) 2.3684 -DE/DX = 0.0001 ! ! R4 R(1,15) 2.4796 -DE/DX = 0.0 ! ! R5 R(1,17) 2.3688 -DE/DX = 0.0 ! ! R6 R(1,18) 2.4796 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R8 R(4,9) 1.3549 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4599 -DE/DX = 0.0 ! ! R11 R(5,17) 1.3742 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4573 -DE/DX = 0.0 ! ! R13 R(6,14) 1.3742 -DE/DX = -0.0001 ! ! R14 R(7,8) 1.3549 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0899 -DE/DX = 0.0 ! ! R16 R(8,9) 1.448 -DE/DX = 0.0 ! ! R17 R(8,12) 1.0895 -DE/DX = 0.0 ! ! R18 R(9,13) 1.0895 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R20 R(14,16) 1.084 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0859 -DE/DX = 0.0 ! ! R22 R(17,19) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.6059 -DE/DX = 0.0 ! ! A2 A(2,1,14) 113.6109 -DE/DX = 0.0 ! ! A3 A(2,1,15) 139.3244 -DE/DX = 0.0 ! ! A4 A(2,1,17) 113.5809 -DE/DX = 0.0 ! ! A5 A(2,1,18) 139.2915 -DE/DX = 0.0 ! ! A6 A(3,1,14) 107.0779 -DE/DX = 0.0 ! ! A7 A(3,1,15) 84.4022 -DE/DX = 0.0 ! ! A8 A(3,1,17) 107.0826 -DE/DX = 0.0 ! ! A9 A(3,1,18) 84.4049 -DE/DX = 0.0 ! ! A10 A(14,1,17) 73.2745 -DE/DX = 0.0 ! ! A11 A(14,1,18) 67.9874 -DE/DX = 0.0 ! ! A12 A(15,1,17) 67.9829 -DE/DX = 0.0 ! ! A13 A(15,1,18) 52.2806 -DE/DX = 0.0 ! ! A14 A(5,4,9) 121.4152 -DE/DX = 0.0 ! ! A15 A(5,4,10) 117.1402 -DE/DX = 0.0 ! ! A16 A(9,4,10) 121.4371 -DE/DX = 0.0 ! ! A17 A(4,5,6) 117.974 -DE/DX = 0.0 ! ! A18 A(4,5,17) 121.3741 -DE/DX = 0.0 ! ! A19 A(6,5,17) 119.8288 -DE/DX = 0.0 ! ! A20 A(5,6,7) 117.976 -DE/DX = 0.0 ! ! A21 A(5,6,14) 119.8243 -DE/DX = 0.0 ! ! A22 A(7,6,14) 121.3761 -DE/DX = 0.0 ! ! A23 A(6,7,8) 121.4148 -DE/DX = 0.0 ! ! A24 A(6,7,11) 117.1408 -DE/DX = 0.0 ! ! A25 A(8,7,11) 121.4369 -DE/DX = 0.0 ! ! A26 A(7,8,9) 120.5937 -DE/DX = 0.0 ! ! A27 A(7,8,12) 121.6245 -DE/DX = 0.0 ! ! A28 A(9,8,12) 117.7812 -DE/DX = 0.0 ! ! A29 A(4,9,8) 120.5941 -DE/DX = 0.0 ! ! A30 A(4,9,13) 121.6243 -DE/DX = 0.0 ! ! A31 A(8,9,13) 117.781 -DE/DX = 0.0 ! ! A32 A(1,14,6) 91.3416 -DE/DX = 0.0 ! ! A33 A(1,14,16) 113.3379 -DE/DX = 0.0 ! ! A34 A(6,14,15) 124.1521 -DE/DX = 0.0 ! ! A35 A(6,14,16) 121.1924 -DE/DX = 0.0 ! ! A36 A(15,14,16) 111.7828 -DE/DX = 0.0 ! ! A37 A(1,17,5) 91.3324 -DE/DX = 0.0 ! ! A38 A(1,17,19) 113.3461 -DE/DX = 0.0 ! ! A39 A(5,17,18) 124.1595 -DE/DX = 0.0 ! ! A40 A(5,17,19) 121.1931 -DE/DX = 0.0 ! ! A41 A(18,17,19) 111.7825 -DE/DX = 0.0 ! ! D1 D(2,1,14,6) 58.5322 -DE/DX = 0.0 ! ! D2 D(2,1,14,16) -66.5199 -DE/DX = 0.0 ! ! D3 D(3,1,14,6) -153.6168 -DE/DX = 0.0 ! ! D4 D(3,1,14,16) 81.3311 -DE/DX = 0.0 ! ! D5 D(17,1,14,6) -50.4046 -DE/DX = 0.0 ! ! D6 D(17,1,14,16) -175.4568 -DE/DX = 0.0 ! ! D7 D(18,1,14,6) -77.1623 -DE/DX = 0.0 ! ! D8 D(18,1,14,16) 157.7856 -DE/DX = 0.0 ! ! D9 D(2,1,17,5) -58.5705 -DE/DX = 0.0 ! ! D10 D(2,1,17,19) 66.4802 -DE/DX = 0.0 ! ! D11 D(3,1,17,5) 153.6104 -DE/DX = 0.0 ! ! D12 D(3,1,17,19) -81.3389 -DE/DX = 0.0 ! ! D13 D(14,1,17,5) 50.4045 -DE/DX = 0.0 ! ! D14 D(14,1,17,19) 175.4552 -DE/DX = 0.0 ! ! D15 D(15,1,17,5) 77.1632 -DE/DX = 0.0 ! ! D16 D(15,1,17,19) -157.7861 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) -1.4514 -DE/DX = 0.0 ! ! D18 D(9,4,5,17) -171.0409 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 179.5314 -DE/DX = 0.0 ! ! D20 D(10,4,5,17) 9.942 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 1.4892 -DE/DX = 0.0 ! ! D22 D(5,4,9,13) -178.8025 -DE/DX = 0.0 ! ! D23 D(10,4,9,8) -179.5359 -DE/DX = 0.0 ! ! D24 D(10,4,9,13) 0.1724 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) -0.0005 -DE/DX = 0.0 ! ! D26 D(4,5,6,14) -169.7542 -DE/DX = 0.0 ! ! D27 D(17,5,6,7) 169.7556 -DE/DX = 0.0 ! ! D28 D(17,5,6,14) 0.0019 -DE/DX = 0.0 ! ! D29 D(4,5,17,1) 123.9454 -DE/DX = 0.0 ! ! D30 D(4,5,17,18) -153.8174 -DE/DX = 0.0 ! ! D31 D(4,5,17,19) 5.4252 -DE/DX = 0.0 ! ! D32 D(6,5,17,1) -45.4542 -DE/DX = 0.0 ! ! D33 D(6,5,17,18) 36.7831 -DE/DX = 0.0 ! ! D34 D(6,5,17,19) -163.9743 -DE/DX = 0.0 ! ! D35 D(5,6,7,8) 1.4523 -DE/DX = 0.0 ! ! D36 D(5,6,7,11) -179.5311 -DE/DX = 0.0 ! ! D37 D(14,6,7,8) 171.0388 -DE/DX = 0.0 ! ! D38 D(14,6,7,11) -9.9447 -DE/DX = 0.0 ! ! D39 D(5,6,14,1) 45.4617 -DE/DX = 0.0 ! ! D40 D(5,6,14,15) -36.8069 -DE/DX = 0.0 ! ! D41 D(5,6,14,16) 163.9779 -DE/DX = 0.0 ! ! D42 D(7,6,14,1) -123.9355 -DE/DX = 0.0 ! ! D43 D(7,6,14,15) 153.7959 -DE/DX = 0.0 ! ! D44 D(7,6,14,16) -5.4193 -DE/DX = 0.0 ! ! D45 D(6,7,8,9) -1.49 -DE/DX = 0.0 ! ! D46 D(6,7,8,12) 178.8015 -DE/DX = 0.0 ! ! D47 D(11,7,8,9) 179.5357 -DE/DX = 0.0 ! ! D48 D(11,7,8,12) -0.1728 -DE/DX = 0.0 ! ! D49 D(7,8,9,4) 0.0004 -DE/DX = 0.0 ! ! D50 D(7,8,9,13) -179.7189 -DE/DX = 0.0 ! ! D51 D(12,8,9,4) 179.7198 -DE/DX = 0.0 ! ! D52 D(12,8,9,13) 0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.817069 -0.007421 -0.349905 2 8 0 1.436725 0.030748 -1.721528 3 8 0 3.128288 -0.030918 0.209318 4 6 0 -1.807608 -1.406898 0.021194 5 6 0 -0.660823 -0.746893 0.632050 6 6 0 -0.650920 0.712476 0.670430 7 6 0 -1.788390 1.419202 0.095528 8 6 0 -2.841215 0.750455 -0.433687 9 6 0 -2.851053 -0.697011 -0.471761 10 1 0 -1.797284 -2.496373 -0.007193 11 1 0 -1.763254 2.508423 0.124446 12 1 0 -3.701982 1.275191 -0.846985 13 1 0 -3.718719 -1.187551 -0.911774 14 6 0 0.492581 1.378699 1.040692 15 1 0 1.178191 1.032719 1.808422 16 1 0 0.617254 2.436052 0.836882 17 6 0 0.473304 -1.447172 0.966384 18 1 0 1.163529 -1.151340 1.750729 19 1 0 0.583663 -2.493925 0.707174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423892 0.000000 3 O 1.425686 2.567753 0.000000 4 C 3.903143 3.953429 5.127551 0.000000 5 C 2.766044 3.247116 3.879264 1.457349 0.000000 6 C 2.765918 3.247226 3.879133 2.500236 1.459908 7 C 3.902947 3.953588 5.127331 2.827143 2.500247 8 C 4.720276 4.525183 6.054665 2.435043 2.851659 9 C 4.720354 4.525106 6.054756 1.354888 2.453160 10 H 4.401804 4.447932 5.512405 1.089894 2.181938 11 H 4.401498 4.448186 5.512045 3.916933 3.474205 12 H 5.687891 5.359083 7.033796 3.396467 3.940180 13 H 5.688000 5.358969 7.033929 2.137963 3.453737 14 C 2.368408 3.215314 3.102444 3.753637 2.452646 15 H 2.479603 3.678496 2.737031 4.249812 2.816530 16 H 2.969609 3.605895 3.575622 4.616661 3.436070 17 C 2.368798 3.215167 3.102880 2.469325 1.374196 18 H 2.479582 3.678116 2.737074 3.447354 2.177907 19 H 2.970086 3.605591 3.576225 2.714843 2.146278 6 7 8 9 10 6 C 0.000000 7 C 1.457330 0.000000 8 C 2.453143 1.354892 0.000000 9 C 2.851638 2.435041 1.448000 0.000000 10 H 3.474196 3.916933 3.437089 2.136342 0.000000 11 H 2.181928 1.089894 2.136344 3.437088 5.006643 12 H 3.453719 2.137968 1.089533 2.180471 4.307879 13 H 3.940160 3.396467 2.180469 1.089535 2.494633 14 C 1.374242 2.469373 3.699011 4.216156 4.621442 15 H 2.177895 3.447314 4.611112 4.942267 4.960282 16 H 2.146318 2.714905 4.051739 4.853635 5.556192 17 C 2.452662 3.753632 4.216136 3.698966 2.684073 18 H 2.816573 4.249848 4.942315 4.611154 3.696730 19 H 3.436067 4.616634 4.853592 4.051674 2.485806 11 12 13 14 15 11 H 0.000000 12 H 2.494636 0.000000 13 H 4.307879 2.463651 0.000000 14 C 2.684134 4.600913 5.304037 0.000000 15 H 3.696698 5.561121 6.025677 1.085897 0.000000 16 H 2.485884 4.778996 5.915146 1.084010 1.796631 17 C 4.621448 5.304016 4.600862 2.826913 2.712149 18 H 4.960314 6.025726 5.561166 2.712088 2.184870 19 H 5.556175 5.915099 4.778921 3.888026 3.742115 16 17 18 19 16 H 0.000000 17 C 3.888048 0.000000 18 H 3.742047 1.085874 0.000000 19 H 4.931797 1.084002 1.796604 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.810950 -0.000069 0.370661 2 8 0 1.422406 0.000478 1.740516 3 8 0 3.125521 -0.000143 -0.181138 4 6 0 -1.801789 1.413513 -0.058788 5 6 0 -0.656054 0.729937 -0.645202 6 6 0 -0.655980 -0.729971 -0.645114 7 6 0 -1.801604 -1.413630 -0.058627 8 6 0 -2.852850 -0.724098 0.446507 9 6 0 -2.852939 0.723902 0.446427 10 1 0 -1.784127 2.503264 -0.059012 11 1 0 -1.783803 -2.503379 -0.058729 12 1 0 -3.719592 -1.231955 0.868315 13 1 0 -3.719743 1.231696 0.868187 14 6 0 0.485033 -1.413401 -0.990879 15 1 0 1.177449 -1.092393 -1.763334 16 1 0 0.601237 -2.465832 -0.758580 17 6 0 0.484788 1.413512 -0.991059 18 1 0 1.177495 1.092477 -1.763210 19 1 0 0.600848 2.465966 -0.758823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048919 0.7010657 0.6545939 ********************************************************************** 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 -- -1.17908 -1.10951 -1.09182 -1.03166 -0.99736 Alpha occ. eigenvalues -- -0.91016 -0.85894 -0.78218 -0.73672 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60121 -0.55492 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51224 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43512 -0.43164 Alpha occ. eigenvalues -- -0.41520 -0.39893 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05482 -0.01557 0.01626 0.02777 0.04668 Alpha virt. eigenvalues -- 0.08205 0.10208 0.13075 0.13405 0.14853 Alpha virt. eigenvalues -- 0.15964 0.16995 0.17581 0.18357 0.19663 Alpha virt. eigenvalues -- 0.19752 0.20193 0.20424 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22060 0.28961 0.29303 Alpha virt. eigenvalues -- 0.30129 0.30222 0.33750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.660419 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.643696 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.672676 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.948669 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.948817 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.172179 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125517 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.125490 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844507 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844515 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849770 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849771 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412426 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824281 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834132 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412521 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824285 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834119 Mulliken charges: 1 1 S 1.339581 2 O -0.643696 3 O -0.672676 4 C -0.172211 5 C 0.051331 6 C 0.051183 7 C -0.172179 8 C -0.125517 9 C -0.125490 10 H 0.155493 11 H 0.155485 12 H 0.150230 13 H 0.150229 14 C -0.412426 15 H 0.175719 16 H 0.165868 17 C -0.412521 18 H 0.175715 19 H 0.165881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.339581 2 O -0.643696 3 O -0.672676 4 C -0.016718 5 C 0.051331 6 C 0.051183 7 C -0.016694 8 C 0.024713 9 C 0.024739 14 C -0.070839 17 C -0.070924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2246 Y= -0.0015 Z= -1.9516 Tot= 3.7692 N-N= 3.377034017136D+02 E-N=-6.035060814748D+02 KE=-3.434107203710D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C8H8O2S1|ESC14|15-Nov-2016 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|S,1.8170686467,-0.0074206702,-0.3 499049161|O,1.4367247123,0.0307482505,-1.7215283775|O,3.128288387,-0.0 309176855,0.2093177679|C,-1.8076075121,-1.4068975548,0.021194296|C,-0. 6608227428,-0.7468934823,0.632049568|C,-0.6509198611,0.7124763814,0.67 04295508|C,-1.78838954,1.4192024925,0.0955275093|C,-2.84121533,0.75045 511,-0.4336873101|C,-2.8510527211,-0.6970105304,-0.4717608806|H,-1.797 2839238,-2.4963730877,-0.0071933989|H,-1.7632536503,2.5084229518,0.124 4459062|H,-3.7019820689,1.2751911082,-0.846985369|H,-3.7187185773,-1.1 875511887,-0.9117737026|C,0.4925807697,1.3786986561,1.0406922815|H,1.1 781905075,1.0327186472,1.8084220709|H,0.6172535061,2.4360515559,0.8368 821461|C,0.4733042936,-1.4471721014,0.9663837709|H,1.1635289592,-1.151 3404078,1.7507286014|H,0.5836626453,-2.4939252549,0.7071740358||Versio n=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=9.117e-009|RMSF=2.865e- 005|Dipole=-1.2731876,-0.0108561,0.7601944|PG=C01 [X(C8H8O2S1)]||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 10:13:14 2016. 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,1.8170686467,-0.0074206702,-0.3499049161 O,0,1.4367247123,0.0307482505,-1.7215283775 O,0,3.128288387,-0.0309176855,0.2093177679 C,0,-1.8076075121,-1.4068975548,0.021194296 C,0,-0.6608227428,-0.7468934823,0.632049568 C,0,-0.6509198611,0.7124763814,0.6704295508 C,0,-1.78838954,1.4192024925,0.0955275093 C,0,-2.84121533,0.75045511,-0.4336873101 C,0,-2.8510527211,-0.6970105304,-0.4717608806 H,0,-1.7972839238,-2.4963730877,-0.0071933989 H,0,-1.7632536503,2.5084229518,0.1244459062 H,0,-3.7019820689,1.2751911082,-0.846985369 H,0,-3.7187185773,-1.1875511887,-0.9117737026 C,0,0.4925807697,1.3786986561,1.0406922815 H,0,1.1781905075,1.0327186472,1.8084220709 H,0,0.6172535061,2.4360515559,0.8368821461 C,0,0.4733042936,-1.4471721014,0.9663837709 H,0,1.1635289592,-1.1513404078,1.7507286014 H,0,0.5836626453,-2.4939252549,0.7071740358 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4239 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4257 calculate D2E/DX2 analytically ! ! R3 R(1,14) 2.3684 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.4796 calculate D2E/DX2 analytically ! ! R5 R(1,17) 2.3688 calculate D2E/DX2 analytically ! ! R6 R(1,18) 2.4796 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.3549 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4599 calculate D2E/DX2 analytically ! ! R11 R(5,17) 1.3742 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4573 calculate D2E/DX2 analytically ! ! R13 R(6,14) 1.3742 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3549 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.448 calculate D2E/DX2 analytically ! ! R17 R(8,12) 1.0895 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.0895 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0859 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.084 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0859 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 128.6059 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 113.6109 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 139.3244 calculate D2E/DX2 analytically ! ! A4 A(2,1,17) 113.5809 calculate D2E/DX2 analytically ! ! A5 A(2,1,18) 139.2915 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 107.0779 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 84.4022 calculate D2E/DX2 analytically ! ! A8 A(3,1,17) 107.0826 calculate D2E/DX2 analytically ! ! A9 A(3,1,18) 84.4049 calculate D2E/DX2 analytically ! ! A10 A(14,1,17) 73.2745 calculate D2E/DX2 analytically ! ! A11 A(14,1,18) 67.9874 calculate D2E/DX2 analytically ! ! A12 A(15,1,17) 67.9829 calculate D2E/DX2 analytically ! ! A13 A(15,1,18) 52.2806 calculate D2E/DX2 analytically ! ! A14 A(5,4,9) 121.4152 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 117.1402 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 121.4371 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 117.974 calculate D2E/DX2 analytically ! ! A18 A(4,5,17) 121.3741 calculate D2E/DX2 analytically ! ! A19 A(6,5,17) 119.8288 calculate D2E/DX2 analytically ! ! A20 A(5,6,7) 117.976 calculate D2E/DX2 analytically ! ! A21 A(5,6,14) 119.8243 calculate D2E/DX2 analytically ! ! A22 A(7,6,14) 121.3761 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 121.4148 calculate D2E/DX2 analytically ! ! A24 A(6,7,11) 117.1408 calculate D2E/DX2 analytically ! ! A25 A(8,7,11) 121.4369 calculate D2E/DX2 analytically ! ! A26 A(7,8,9) 120.5937 calculate D2E/DX2 analytically ! ! A27 A(7,8,12) 121.6245 calculate D2E/DX2 analytically ! ! A28 A(9,8,12) 117.7812 calculate D2E/DX2 analytically ! ! A29 A(4,9,8) 120.5941 calculate D2E/DX2 analytically ! ! A30 A(4,9,13) 121.6243 calculate D2E/DX2 analytically ! ! A31 A(8,9,13) 117.781 calculate D2E/DX2 analytically ! ! A32 A(1,14,6) 91.3416 calculate D2E/DX2 analytically ! ! A33 A(1,14,16) 113.3379 calculate D2E/DX2 analytically ! ! A34 A(6,14,15) 124.1521 calculate D2E/DX2 analytically ! ! A35 A(6,14,16) 121.1924 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 111.7828 calculate D2E/DX2 analytically ! ! A37 A(1,17,5) 91.3324 calculate D2E/DX2 analytically ! ! A38 A(1,17,19) 113.3461 calculate D2E/DX2 analytically ! ! A39 A(5,17,18) 124.1595 calculate D2E/DX2 analytically ! ! A40 A(5,17,19) 121.1931 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 111.7825 calculate D2E/DX2 analytically ! ! D1 D(2,1,14,6) 58.5322 calculate D2E/DX2 analytically ! ! D2 D(2,1,14,16) -66.5199 calculate D2E/DX2 analytically ! ! D3 D(3,1,14,6) -153.6168 calculate D2E/DX2 analytically ! ! D4 D(3,1,14,16) 81.3311 calculate D2E/DX2 analytically ! ! D5 D(17,1,14,6) -50.4046 calculate D2E/DX2 analytically ! ! D6 D(17,1,14,16) -175.4568 calculate D2E/DX2 analytically ! ! D7 D(18,1,14,6) -77.1623 calculate D2E/DX2 analytically ! ! D8 D(18,1,14,16) 157.7856 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,5) -58.5705 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,19) 66.4802 calculate D2E/DX2 analytically ! ! D11 D(3,1,17,5) 153.6104 calculate D2E/DX2 analytically ! ! D12 D(3,1,17,19) -81.3389 calculate D2E/DX2 analytically ! ! D13 D(14,1,17,5) 50.4045 calculate D2E/DX2 analytically ! ! D14 D(14,1,17,19) 175.4552 calculate D2E/DX2 analytically ! ! D15 D(15,1,17,5) 77.1632 calculate D2E/DX2 analytically ! ! D16 D(15,1,17,19) -157.7861 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) -1.4514 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,17) -171.0409 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) 179.5314 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,17) 9.942 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) 1.4892 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,13) -178.8025 calculate D2E/DX2 analytically ! ! D23 D(10,4,9,8) -179.5359 calculate D2E/DX2 analytically ! ! D24 D(10,4,9,13) 0.1724 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) -0.0005 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,14) -169.7542 calculate D2E/DX2 analytically ! ! D27 D(17,5,6,7) 169.7556 calculate D2E/DX2 analytically ! ! D28 D(17,5,6,14) 0.0019 calculate D2E/DX2 analytically ! ! D29 D(4,5,17,1) 123.9454 calculate D2E/DX2 analytically ! ! D30 D(4,5,17,18) -153.8174 calculate D2E/DX2 analytically ! ! D31 D(4,5,17,19) 5.4252 calculate D2E/DX2 analytically ! ! D32 D(6,5,17,1) -45.4542 calculate D2E/DX2 analytically ! ! D33 D(6,5,17,18) 36.7831 calculate D2E/DX2 analytically ! ! D34 D(6,5,17,19) -163.9743 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,8) 1.4523 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,11) -179.5311 calculate D2E/DX2 analytically ! ! D37 D(14,6,7,8) 171.0388 calculate D2E/DX2 analytically ! ! D38 D(14,6,7,11) -9.9447 calculate D2E/DX2 analytically ! ! D39 D(5,6,14,1) 45.4617 calculate D2E/DX2 analytically ! ! D40 D(5,6,14,15) -36.8069 calculate D2E/DX2 analytically ! ! D41 D(5,6,14,16) 163.9779 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,1) -123.9355 calculate D2E/DX2 analytically ! ! D43 D(7,6,14,15) 153.7959 calculate D2E/DX2 analytically ! ! D44 D(7,6,14,16) -5.4193 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,9) -1.49 calculate D2E/DX2 analytically ! ! D46 D(6,7,8,12) 178.8015 calculate D2E/DX2 analytically ! ! D47 D(11,7,8,9) 179.5357 calculate D2E/DX2 analytically ! ! D48 D(11,7,8,12) -0.1728 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,4) 0.0004 calculate D2E/DX2 analytically ! ! D50 D(7,8,9,13) -179.7189 calculate D2E/DX2 analytically ! ! D51 D(12,8,9,4) 179.7198 calculate D2E/DX2 analytically ! ! D52 D(12,8,9,13) 0.0005 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.817069 -0.007421 -0.349905 2 8 0 1.436725 0.030748 -1.721528 3 8 0 3.128288 -0.030918 0.209318 4 6 0 -1.807608 -1.406898 0.021194 5 6 0 -0.660823 -0.746893 0.632050 6 6 0 -0.650920 0.712476 0.670430 7 6 0 -1.788390 1.419202 0.095528 8 6 0 -2.841215 0.750455 -0.433687 9 6 0 -2.851053 -0.697011 -0.471761 10 1 0 -1.797284 -2.496373 -0.007193 11 1 0 -1.763254 2.508423 0.124446 12 1 0 -3.701982 1.275191 -0.846985 13 1 0 -3.718719 -1.187551 -0.911774 14 6 0 0.492581 1.378699 1.040692 15 1 0 1.178191 1.032719 1.808422 16 1 0 0.617254 2.436052 0.836882 17 6 0 0.473304 -1.447172 0.966384 18 1 0 1.163529 -1.151340 1.750729 19 1 0 0.583663 -2.493925 0.707174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.423892 0.000000 3 O 1.425686 2.567753 0.000000 4 C 3.903143 3.953429 5.127551 0.000000 5 C 2.766044 3.247116 3.879264 1.457349 0.000000 6 C 2.765918 3.247226 3.879133 2.500236 1.459908 7 C 3.902947 3.953588 5.127331 2.827143 2.500247 8 C 4.720276 4.525183 6.054665 2.435043 2.851659 9 C 4.720354 4.525106 6.054756 1.354888 2.453160 10 H 4.401804 4.447932 5.512405 1.089894 2.181938 11 H 4.401498 4.448186 5.512045 3.916933 3.474205 12 H 5.687891 5.359083 7.033796 3.396467 3.940180 13 H 5.688000 5.358969 7.033929 2.137963 3.453737 14 C 2.368408 3.215314 3.102444 3.753637 2.452646 15 H 2.479603 3.678496 2.737031 4.249812 2.816530 16 H 2.969609 3.605895 3.575622 4.616661 3.436070 17 C 2.368798 3.215167 3.102880 2.469325 1.374196 18 H 2.479582 3.678116 2.737074 3.447354 2.177907 19 H 2.970086 3.605591 3.576225 2.714843 2.146278 6 7 8 9 10 6 C 0.000000 7 C 1.457330 0.000000 8 C 2.453143 1.354892 0.000000 9 C 2.851638 2.435041 1.448000 0.000000 10 H 3.474196 3.916933 3.437089 2.136342 0.000000 11 H 2.181928 1.089894 2.136344 3.437088 5.006643 12 H 3.453719 2.137968 1.089533 2.180471 4.307879 13 H 3.940160 3.396467 2.180469 1.089535 2.494633 14 C 1.374242 2.469373 3.699011 4.216156 4.621442 15 H 2.177895 3.447314 4.611112 4.942267 4.960282 16 H 2.146318 2.714905 4.051739 4.853635 5.556192 17 C 2.452662 3.753632 4.216136 3.698966 2.684073 18 H 2.816573 4.249848 4.942315 4.611154 3.696730 19 H 3.436067 4.616634 4.853592 4.051674 2.485806 11 12 13 14 15 11 H 0.000000 12 H 2.494636 0.000000 13 H 4.307879 2.463651 0.000000 14 C 2.684134 4.600913 5.304037 0.000000 15 H 3.696698 5.561121 6.025677 1.085897 0.000000 16 H 2.485884 4.778996 5.915146 1.084010 1.796631 17 C 4.621448 5.304016 4.600862 2.826913 2.712149 18 H 4.960314 6.025726 5.561166 2.712088 2.184870 19 H 5.556175 5.915099 4.778921 3.888026 3.742115 16 17 18 19 16 H 0.000000 17 C 3.888048 0.000000 18 H 3.742047 1.085874 0.000000 19 H 4.931797 1.084002 1.796604 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.810950 -0.000069 0.370661 2 8 0 1.422406 0.000478 1.740516 3 8 0 3.125521 -0.000143 -0.181138 4 6 0 -1.801789 1.413513 -0.058788 5 6 0 -0.656054 0.729937 -0.645202 6 6 0 -0.655980 -0.729971 -0.645114 7 6 0 -1.801604 -1.413630 -0.058627 8 6 0 -2.852850 -0.724098 0.446507 9 6 0 -2.852939 0.723902 0.446427 10 1 0 -1.784127 2.503264 -0.059012 11 1 0 -1.783803 -2.503379 -0.058729 12 1 0 -3.719592 -1.231955 0.868315 13 1 0 -3.719743 1.231696 0.868187 14 6 0 0.485033 -1.413401 -0.990879 15 1 0 1.177449 -1.092393 -1.763334 16 1 0 0.601237 -2.465832 -0.758580 17 6 0 0.484788 1.413512 -0.991059 18 1 0 1.177495 1.092477 -1.763210 19 1 0 0.600848 2.465966 -0.758823 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0048919 0.7010657 0.6545939 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 337.7034017136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 3\Cheletropic_PM6_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400167006819E-02 A.U. after 2 cycles NFock= 1 Conv=0.74D-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=5.27D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.37D-02 Max=9.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.63D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.92D-03 Max=7.57D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.25D-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=8.98D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.51D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.50D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.88D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.17D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.95D-09 Max=5.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.95 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 -- -1.17908 -1.10951 -1.09182 -1.03166 -0.99736 Alpha occ. eigenvalues -- -0.91016 -0.85894 -0.78218 -0.73672 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60121 -0.55492 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51224 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43512 -0.43164 Alpha occ. eigenvalues -- -0.41520 -0.39893 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05482 -0.01557 0.01626 0.02777 0.04668 Alpha virt. eigenvalues -- 0.08205 0.10208 0.13075 0.13405 0.14853 Alpha virt. eigenvalues -- 0.15964 0.16995 0.17581 0.18357 0.19663 Alpha virt. eigenvalues -- 0.19752 0.20193 0.20424 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22060 0.28961 0.29303 Alpha virt. eigenvalues -- 0.30129 0.30222 0.33750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.660419 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.643696 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.672676 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.948669 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.948817 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.172179 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125517 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.125490 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844507 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844515 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849770 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849771 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412426 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824281 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834132 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412521 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824285 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834119 Mulliken charges: 1 1 S 1.339581 2 O -0.643696 3 O -0.672676 4 C -0.172211 5 C 0.051331 6 C 0.051183 7 C -0.172179 8 C -0.125517 9 C -0.125490 10 H 0.155493 11 H 0.155485 12 H 0.150230 13 H 0.150229 14 C -0.412426 15 H 0.175719 16 H 0.165868 17 C -0.412521 18 H 0.175715 19 H 0.165881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.339581 2 O -0.643696 3 O -0.672676 4 C -0.016718 5 C 0.051331 6 C 0.051183 7 C -0.016694 8 C 0.024713 9 C 0.024739 14 C -0.070839 17 C -0.070924 APT charges: 1 1 S 1.670900 2 O -0.792102 3 O -0.955084 4 C -0.166680 5 C -0.081348 6 C -0.081826 7 C -0.166581 8 C -0.161525 9 C -0.161375 10 H 0.179009 11 H 0.178993 12 H 0.190462 13 H 0.190452 14 C -0.265282 15 H 0.123422 16 H 0.220337 17 C -0.265609 18 H 0.123429 19 H 0.220345 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.670900 2 O -0.792102 3 O -0.955084 4 C 0.012329 5 C -0.081348 6 C -0.081826 7 C 0.012412 8 C 0.028937 9 C 0.029077 14 C 0.078477 17 C 0.078165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2246 Y= -0.0015 Z= -1.9516 Tot= 3.7692 N-N= 3.377034017136D+02 E-N=-6.035060814740D+02 KE=-3.434107203611D+01 Exact polarizability: 160.702 -0.015 107.384 -19.814 -0.005 61.751 Approx polarizability: 130.993 -0.005 83.304 -27.333 0.003 56.610 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 --- -485.1053 -3.4937 -2.2766 -0.2336 -0.0181 0.5301 Low frequencies --- 1.3890 73.5600 77.5565 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2327956 77.8896877 29.4582688 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 -- -485.1053 73.5600 77.5565 Red. masses -- 5.9666 7.6323 6.2029 Frc consts -- 0.8273 0.0243 0.0220 IR Inten -- 10.0342 3.4673 1.6086 Atom AN X Y Z X Y Z X Y Z 1 16 0.16 0.00 0.17 0.10 0.00 0.04 0.00 0.03 0.00 2 8 -0.02 0.00 0.08 0.40 0.00 0.12 0.00 0.42 0.00 3 8 0.04 0.00 -0.03 -0.03 0.00 -0.25 0.00 -0.16 0.00 4 6 -0.02 0.01 0.03 -0.10 0.00 -0.02 0.11 -0.05 0.21 5 6 0.04 0.05 -0.04 -0.03 0.00 0.11 0.03 -0.04 0.06 6 6 0.04 -0.05 -0.04 -0.03 0.00 0.11 -0.03 -0.04 -0.06 7 6 -0.02 -0.01 0.03 -0.10 0.00 -0.02 -0.11 -0.05 -0.21 8 6 0.01 -0.02 0.01 -0.19 0.00 -0.21 -0.07 -0.04 -0.13 9 6 0.01 0.02 0.01 -0.19 0.00 -0.21 0.07 -0.04 0.13 10 1 -0.02 0.02 0.02 -0.09 0.00 0.01 0.20 -0.05 0.39 11 1 -0.02 -0.02 0.02 -0.09 0.00 0.01 -0.20 -0.05 -0.39 12 1 -0.01 0.01 0.01 -0.26 0.00 -0.35 -0.12 -0.04 -0.24 13 1 -0.01 -0.01 0.01 -0.26 0.00 -0.35 0.12 -0.04 0.24 14 6 -0.23 -0.16 -0.24 -0.03 -0.01 0.15 -0.05 -0.07 -0.05 15 1 0.16 0.06 0.21 -0.01 -0.03 0.16 0.04 -0.04 0.05 16 1 -0.27 -0.20 -0.38 -0.04 -0.01 0.17 -0.10 -0.08 -0.10 17 6 -0.23 0.16 -0.24 -0.03 0.01 0.15 0.05 -0.07 0.05 18 1 0.16 -0.06 0.21 -0.01 0.03 0.16 -0.04 -0.04 -0.05 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 -- 97.8592 149.7511 165.2224 Red. masses -- 6.5288 10.1637 4.1019 Frc consts -- 0.0368 0.1343 0.0660 IR Inten -- 4.4844 4.9710 16.6698 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.21 0.00 -0.17 0.00 -0.08 0.00 2 8 0.00 -0.12 0.00 -0.17 0.00 -0.27 0.00 0.15 0.00 3 8 0.00 0.45 0.00 0.38 0.00 0.25 0.00 0.11 0.00 4 6 0.15 -0.01 0.08 -0.07 0.00 0.12 -0.03 0.00 -0.11 5 6 0.05 -0.10 0.01 -0.04 0.00 0.17 0.03 -0.02 0.05 6 6 -0.05 -0.10 -0.01 -0.04 0.00 0.17 -0.03 -0.02 -0.05 7 6 -0.15 -0.01 -0.08 -0.07 0.00 0.12 0.03 0.00 0.11 8 6 -0.08 0.08 -0.06 -0.18 0.00 -0.10 0.04 0.01 0.10 9 6 0.08 0.08 0.06 -0.18 0.00 -0.10 -0.04 0.01 -0.10 10 1 0.28 -0.01 0.16 -0.03 0.00 0.21 -0.08 0.00 -0.23 11 1 -0.28 -0.01 -0.16 -0.03 0.00 0.21 0.08 0.00 0.23 12 1 -0.16 0.14 -0.13 -0.25 0.00 -0.25 0.10 0.02 0.25 13 1 0.16 0.14 0.13 -0.25 0.00 -0.25 -0.10 0.02 -0.25 14 6 -0.09 -0.18 0.04 -0.08 0.00 0.04 -0.12 -0.05 -0.25 15 1 -0.01 -0.22 0.10 -0.17 0.00 -0.03 -0.11 0.07 -0.19 16 1 -0.17 -0.18 0.07 -0.06 0.00 0.03 -0.14 -0.08 -0.40 17 6 0.09 -0.18 -0.04 -0.08 0.00 0.04 0.12 -0.05 0.25 18 1 0.01 -0.22 -0.10 -0.17 0.00 -0.03 0.11 0.07 0.19 19 1 0.17 -0.18 -0.07 -0.07 0.00 0.03 0.14 -0.08 0.40 7 8 9 A A A Frequencies -- 227.4780 241.1479 287.5353 Red. masses -- 5.2914 13.1550 3.8472 Frc consts -- 0.1613 0.4507 0.1874 IR Inten -- 5.2548 83.4232 24.9854 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.00 -0.01 0.00 0.50 0.00 -0.08 0.00 -0.02 2 8 0.20 0.00 0.04 0.00 -0.28 0.00 0.20 0.00 0.08 3 8 0.16 0.00 0.19 0.00 -0.27 0.00 0.01 0.00 0.17 4 6 -0.14 -0.01 -0.18 0.06 -0.04 -0.04 0.04 0.01 0.11 5 6 -0.13 -0.01 -0.15 0.04 -0.10 0.03 -0.03 -0.01 0.01 6 6 -0.13 0.01 -0.15 -0.04 -0.10 -0.03 -0.03 0.01 0.01 7 6 -0.14 0.01 -0.18 -0.06 -0.04 0.04 0.04 -0.01 0.11 8 6 0.01 0.00 0.15 -0.01 0.02 0.06 -0.03 0.00 -0.05 9 6 0.01 0.00 0.15 0.01 0.02 -0.06 -0.03 0.00 -0.05 10 1 -0.24 0.00 -0.37 0.09 -0.04 -0.10 0.12 0.01 0.26 11 1 -0.24 0.00 -0.37 -0.09 -0.04 0.10 0.12 -0.01 0.26 12 1 0.09 0.00 0.32 0.01 0.07 0.15 -0.06 0.00 -0.11 13 1 0.09 0.00 0.32 -0.01 0.07 -0.15 -0.06 0.00 -0.11 14 6 -0.04 0.05 0.03 -0.15 -0.15 -0.19 -0.01 0.13 -0.18 15 1 -0.02 0.01 0.03 0.02 -0.05 0.03 -0.15 0.28 -0.25 16 1 -0.02 0.07 0.11 -0.17 -0.17 -0.30 0.11 0.11 -0.33 17 6 -0.04 -0.05 0.03 0.15 -0.15 0.19 -0.01 -0.13 -0.18 18 1 -0.02 -0.01 0.03 -0.02 -0.05 -0.03 -0.15 -0.28 -0.25 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 -- 366.0414 410.2299 442.4374 Red. masses -- 3.6334 2.5414 2.6371 Frc consts -- 0.2868 0.2520 0.3041 IR Inten -- 43.4773 0.5070 0.9999 Atom AN X Y Z X Y Z X Y Z 1 16 0.11 0.00 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 -0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.02 -0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 5 6 -0.05 0.00 0.04 0.03 0.14 0.06 0.01 -0.10 0.08 6 6 -0.05 0.00 0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.07 7 6 -0.06 -0.02 -0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 8 6 -0.03 0.00 0.03 0.06 -0.08 0.09 0.07 0.07 0.14 9 6 -0.03 0.00 0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 10 1 -0.10 0.02 -0.12 -0.12 0.02 0.15 0.20 -0.01 0.14 11 1 -0.10 -0.02 -0.12 0.12 0.02 -0.15 -0.20 -0.01 -0.14 12 1 -0.03 0.00 0.04 0.19 -0.14 0.29 0.22 0.10 0.49 13 1 -0.03 0.00 0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 14 6 0.07 0.22 -0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 15 1 -0.05 0.46 -0.06 0.06 -0.26 0.14 0.10 0.13 0.04 16 1 0.27 0.21 -0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 17 6 0.07 -0.22 -0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 18 1 -0.05 -0.46 -0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 19 1 0.27 -0.21 -0.21 0.35 -0.06 -0.17 -0.21 0.03 0.03 13 14 15 A A A Frequencies -- 449.1800 486.2750 558.3565 Red. masses -- 2.9810 4.8308 6.7791 Frc consts -- 0.3544 0.6730 1.2452 IR Inten -- 47.0373 0.3588 1.1504 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 4 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 0.05 0.35 -0.01 5 6 0.10 0.01 0.23 -0.18 -0.02 0.09 -0.16 0.02 0.05 6 6 0.10 0.00 0.23 0.18 -0.02 -0.09 -0.16 -0.02 0.05 7 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 0.05 -0.35 -0.01 8 6 0.04 0.00 0.03 0.14 0.13 -0.10 0.25 -0.02 -0.12 9 6 0.04 0.00 0.03 -0.14 0.13 0.10 0.25 0.02 -0.12 10 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 0.06 0.33 0.03 11 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 0.06 -0.33 0.03 12 1 -0.02 0.01 -0.06 0.17 -0.02 -0.19 0.14 0.20 -0.05 13 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 0.14 -0.20 -0.05 14 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 -0.14 0.05 0.08 15 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 -0.15 0.06 0.08 16 1 -0.06 -0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 0.10 17 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 -0.14 -0.05 0.08 18 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 -0.15 -0.06 0.08 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 -- 708.2303 729.2058 741.1374 Red. masses -- 3.1337 1.1331 1.0748 Frc consts -- 0.9261 0.3550 0.3478 IR Inten -- 0.0282 3.3525 0.0045 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.02 -0.04 0.02 -0.01 0.02 0.01 0.00 -0.01 5 6 0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 6 6 -0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 7 6 0.00 -0.02 0.04 0.02 0.01 0.02 -0.01 0.00 0.01 8 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 -0.01 0.00 9 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 -0.01 0.00 10 1 -0.20 -0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 11 1 0.20 -0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 12 1 -0.06 0.03 -0.07 -0.09 0.00 -0.21 -0.02 0.01 0.01 13 1 0.06 0.03 0.07 -0.09 0.00 -0.21 0.02 0.01 0.00 14 6 0.02 0.04 0.03 -0.02 -0.02 -0.05 0.02 0.01 0.04 15 1 0.16 -0.06 0.12 -0.27 -0.15 -0.31 0.28 0.17 0.34 16 1 -0.02 0.06 0.17 0.18 0.10 0.38 -0.23 -0.13 -0.45 17 6 -0.02 0.04 -0.03 -0.02 0.02 -0.05 -0.02 0.01 -0.04 18 1 -0.16 -0.06 -0.12 -0.28 0.15 -0.32 -0.28 0.17 -0.34 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 -- 813.0024 820.6178 859.4672 Red. masses -- 1.2593 5.6171 2.7408 Frc consts -- 0.4904 2.2287 1.1928 IR Inten -- 73.9333 2.3874 6.3412 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 2 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 4 6 0.03 0.00 0.06 -0.06 -0.22 0.03 -0.09 0.14 0.05 5 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 0.03 0.13 -0.05 6 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 0.03 -0.13 -0.05 7 6 0.03 0.00 0.06 0.06 -0.22 -0.03 -0.09 -0.14 0.05 8 6 0.02 0.00 0.05 0.27 0.16 -0.13 -0.05 -0.03 0.03 9 6 0.02 0.00 0.05 -0.27 0.16 0.13 -0.05 0.03 0.03 10 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 -0.20 0.14 0.09 11 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 -0.20 -0.14 0.09 12 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 -0.14 0.10 0.00 13 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 -0.14 -0.10 0.00 14 6 0.00 0.03 0.02 -0.14 0.05 0.08 0.10 -0.10 -0.03 15 1 0.20 0.04 0.20 -0.22 0.25 0.07 0.13 0.14 0.07 16 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 0.53 -0.03 0.04 17 6 0.00 -0.03 0.02 0.14 0.05 -0.08 0.10 0.10 -0.03 18 1 0.20 -0.04 0.20 0.22 0.25 -0.07 0.13 -0.14 0.07 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 -- 894.3069 944.5689 955.8739 Red. masses -- 1.4652 1.5136 1.6193 Frc consts -- 0.6904 0.7956 0.8717 IR Inten -- 1.1279 5.6528 7.1791 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 4 6 0.03 0.03 0.10 0.02 -0.06 -0.05 0.04 -0.09 0.00 5 6 -0.03 0.00 -0.06 -0.02 0.01 -0.01 -0.04 0.02 -0.05 6 6 0.03 0.00 0.06 -0.02 -0.01 -0.01 0.04 0.02 0.05 7 6 -0.03 0.03 -0.10 0.02 0.06 -0.05 -0.04 -0.09 0.00 8 6 -0.03 -0.01 -0.06 0.04 0.02 0.02 -0.02 0.02 -0.04 9 6 0.03 -0.01 0.06 0.04 -0.02 0.02 0.02 0.02 0.03 10 1 -0.27 0.03 -0.48 0.13 -0.06 0.15 0.05 -0.08 -0.12 11 1 0.27 0.03 0.48 0.13 0.06 0.15 -0.05 -0.08 0.11 12 1 0.16 -0.03 0.31 -0.04 -0.04 -0.22 0.03 0.14 0.20 13 1 -0.16 -0.03 -0.31 -0.04 0.04 -0.22 -0.02 0.14 -0.20 14 6 -0.01 -0.03 0.01 -0.05 -0.07 0.07 0.04 0.07 -0.07 15 1 -0.14 0.08 -0.08 -0.30 0.39 -0.01 0.30 -0.39 0.01 16 1 0.11 -0.02 -0.06 0.31 -0.05 -0.20 -0.33 0.06 0.21 17 6 0.01 -0.03 -0.01 -0.05 0.07 0.07 -0.04 0.07 0.07 18 1 0.14 0.08 0.08 -0.30 -0.39 -0.01 -0.29 -0.39 -0.01 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 -- 956.7079 976.2350 985.6458 Red. masses -- 1.6683 2.9166 1.6946 Frc consts -- 0.8996 1.6377 0.9700 IR Inten -- 21.1417 195.0834 0.0191 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 2 8 -0.03 0.00 0.09 -0.07 0.00 0.21 0.00 0.00 0.00 3 8 0.07 0.00 -0.04 0.19 0.00 -0.10 0.00 0.00 0.00 4 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 5 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 6 6 0.01 0.01 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 7 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 8 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 9 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 10 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 11 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 12 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 13 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 14 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 15 1 -0.03 -0.22 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 16 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 17 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 18 1 -0.04 0.21 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 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 -- 1025.2229 1049.1202 1103.5389 Red. masses -- 1.7268 1.1968 1.8017 Frc consts -- 1.0694 0.7761 1.2927 IR Inten -- 38.0475 2.1969 3.2987 Atom AN X Y Z X Y Z X Y Z 1 16 -0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 2 8 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 -0.06 0.01 5 6 0.01 0.00 0.03 0.00 0.00 0.03 -0.01 0.04 0.01 6 6 0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 -0.04 0.01 7 6 0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 0.06 0.01 8 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 -0.03 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 -0.03 10 1 0.09 -0.03 0.05 0.03 -0.01 0.01 -0.53 -0.06 0.27 11 1 0.09 0.03 0.05 -0.03 -0.01 -0.01 -0.53 0.06 0.27 12 1 0.02 -0.05 -0.03 -0.01 0.03 0.02 -0.02 0.31 0.01 13 1 0.02 0.05 -0.03 0.01 0.03 -0.02 -0.02 -0.31 0.01 14 6 -0.07 0.02 -0.04 0.06 0.02 0.06 0.00 0.01 -0.01 15 1 0.30 0.19 0.35 -0.32 -0.22 -0.38 0.05 -0.03 0.02 16 1 0.25 0.14 0.35 -0.29 -0.11 -0.31 -0.04 0.01 0.03 17 6 -0.07 -0.02 -0.04 -0.06 0.02 -0.06 0.00 -0.01 -0.01 18 1 0.30 -0.19 0.35 0.32 -0.22 0.38 0.05 0.03 0.02 19 1 0.25 -0.14 0.36 0.29 -0.11 0.31 -0.04 -0.01 0.03 31 32 33 A A A Frequencies -- 1165.0177 1193.3701 1223.3017 Red. masses -- 1.3489 1.0583 17.7447 Frc consts -- 1.0787 0.8880 15.6454 IR Inten -- 11.2470 1.5670 220.8537 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 4 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 5 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 6 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 7 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 8 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 11 1 0.30 -0.05 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 12 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 13 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 14 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 15 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 16 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 17 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 18 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 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 -- 1268.8278 1304.7378 1314.1760 Red. masses -- 1.3218 1.1457 1.1766 Frc consts -- 1.2537 1.1491 1.1973 IR Inten -- 0.0141 13.4038 55.8685 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.03 0.00 0.04 -0.03 -0.02 0.01 0.02 0.00 5 6 0.05 -0.08 -0.03 0.02 0.05 0.00 0.06 -0.01 -0.03 6 6 -0.05 -0.08 0.03 -0.02 0.05 0.00 0.06 0.01 -0.03 7 6 -0.01 0.03 0.00 -0.04 -0.03 0.02 0.01 -0.02 0.00 8 6 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 -0.05 0.01 9 6 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 0.05 0.01 10 1 -0.61 0.04 0.29 0.00 -0.02 0.00 -0.18 0.02 0.09 11 1 0.61 0.04 -0.29 0.00 -0.02 0.00 -0.18 -0.02 0.09 12 1 0.05 -0.07 -0.02 0.10 -0.20 -0.05 -0.05 0.03 0.02 13 1 -0.05 -0.07 0.02 -0.10 -0.20 0.05 -0.05 -0.03 0.02 14 6 0.00 0.03 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 15 1 0.05 -0.12 0.00 0.15 -0.39 -0.02 -0.19 0.45 0.00 16 1 -0.07 0.01 0.00 0.43 -0.01 -0.28 -0.38 0.01 0.26 17 6 0.00 0.03 0.01 0.01 0.00 -0.01 0.02 0.01 0.00 18 1 -0.05 -0.12 0.00 -0.15 -0.39 0.02 -0.19 -0.45 0.00 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 -- 1354.7550 1381.9818 1449.3117 Red. masses -- 2.0045 1.9507 6.6489 Frc consts -- 2.1676 2.1951 8.2286 IR Inten -- 0.1098 1.8777 28.9742 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 0.19 -0.11 -0.10 5 6 -0.06 0.08 0.04 -0.05 0.07 0.02 -0.17 0.36 0.08 6 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 -0.17 -0.36 0.08 7 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 0.19 0.11 -0.10 8 6 -0.04 0.07 0.02 0.02 0.15 -0.01 -0.03 -0.17 0.02 9 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 -0.03 0.17 0.02 10 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 0.02 -0.04 0.00 11 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 0.02 0.04 0.00 12 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 -0.22 0.31 0.11 13 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 -0.22 -0.31 0.11 14 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 0.04 0.02 -0.02 15 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 0.02 -0.07 -0.02 16 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 -0.26 -0.03 0.10 17 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 0.04 -0.02 -0.02 18 1 0.10 0.31 0.02 -0.01 -0.21 0.01 0.02 0.07 -0.02 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 -- 1532.8522 1640.8032 1652.2343 Red. masses -- 7.0296 9.5795 9.8628 Frc consts -- 9.7315 15.1951 15.8634 IR Inten -- 73.0566 3.5587 2.3175 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 0.29 0.21 -0.14 5 6 0.28 0.26 -0.09 0.43 0.17 -0.16 0.14 0.07 -0.05 6 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 0.14 -0.06 -0.05 7 6 -0.16 0.05 0.07 0.00 0.05 0.01 0.29 -0.21 -0.14 8 6 0.08 -0.03 -0.04 0.09 -0.05 -0.04 -0.28 0.32 0.14 9 6 0.08 0.03 -0.04 -0.08 -0.05 0.04 -0.28 -0.32 0.14 10 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 0.04 0.18 -0.01 11 1 0.24 0.04 -0.09 -0.09 0.03 0.03 0.04 -0.18 -0.01 12 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 -0.19 0.04 0.10 13 1 0.10 0.08 -0.04 0.00 0.12 0.01 -0.19 -0.04 0.10 14 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 -0.13 0.07 0.05 15 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 -0.08 -0.04 0.04 16 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 0.01 0.06 -0.03 17 6 -0.17 -0.19 0.11 -0.30 -0.19 0.11 -0.13 -0.07 0.05 18 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 -0.08 0.04 0.04 19 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 0.01 -0.07 -0.03 43 44 45 A A A Frequencies -- 1729.3573 2698.7362 2702.1427 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8943 4.6943 4.7118 IR Inten -- 0.4874 17.2405 89.9747 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 0.17 0.03 0.00 0.03 0.00 0.00 0.03 0.00 11 1 0.08 0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 12 1 0.03 0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 13 1 -0.03 0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 14 6 -0.01 0.02 0.01 0.03 0.04 -0.04 -0.03 -0.04 0.04 15 1 -0.01 0.00 -0.02 -0.39 -0.15 0.43 0.38 0.14 -0.41 16 1 0.01 0.02 0.00 0.07 -0.36 0.07 -0.07 0.38 -0.07 17 6 0.01 0.02 -0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 18 1 0.01 0.00 0.02 0.39 -0.15 -0.42 0.39 -0.14 -0.42 19 1 -0.01 0.02 0.00 -0.07 -0.36 -0.06 -0.07 -0.39 -0.07 46 47 48 A A A Frequencies -- 2744.0324 2748.4135 2753.7065 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7574 4.7877 IR Inten -- 43.5883 53.0936 58.7583 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 8 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 9 6 -0.03 0.02 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.01 10 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 11 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 12 1 -0.42 -0.24 0.21 0.33 0.19 -0.16 0.36 0.20 -0.17 13 1 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.08 0.04 -0.09 16 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.16 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.09 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 -- 2761.0050 2761.6533 2770.5857 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1873 249.5899 21.1284 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 8 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 9 6 0.01 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 10 1 0.00 0.16 0.00 -0.01 -0.35 0.00 0.00 0.20 0.00 11 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 12 1 0.10 0.05 -0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 13 1 -0.11 0.06 0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 14 6 0.02 -0.04 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 15 1 -0.23 -0.11 0.26 0.10 0.05 -0.12 0.23 0.11 -0.26 16 1 -0.07 0.56 -0.12 0.03 -0.22 0.05 0.06 -0.51 0.12 17 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 18 1 0.23 -0.11 -0.25 0.11 -0.05 -0.13 0.23 -0.11 -0.26 19 1 0.07 0.55 0.12 0.03 0.23 0.05 0.06 0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.168812574.282382757.03960 X 0.99977 0.00000 -0.02125 Y 0.00000 1.00000 -0.00003 Z 0.02125 0.00003 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) 0.09622 0.03365 0.03142 Rotational constants (GHZ): 2.00489 0.70107 0.65459 1 imaginary frequencies ignored. Zero-point vibrational energy 345400.9 (Joules/Mol) 82.55278 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.84 111.59 140.80 215.46 237.72 (Kelvin) 327.29 346.96 413.70 526.65 590.23 636.57 646.27 699.64 803.35 1018.98 1049.16 1066.33 1169.73 1180.68 1236.58 1286.71 1359.02 1375.29 1376.49 1404.58 1418.12 1475.07 1509.45 1587.74 1676.20 1716.99 1760.06 1825.56 1877.22 1890.80 1949.19 1988.36 2085.23 2205.43 2360.75 2377.19 2488.16 3882.87 3887.78 3948.05 3954.35 3961.96 3972.47 3973.40 3986.25 Zero-point correction= 0.131556 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095052 Sum of electronic and zero-point Energies= 0.135558 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.336 100.796 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.374 29.295 Vibration 1 0.599 1.966 4.056 Vibration 2 0.599 1.964 3.952 Vibration 3 0.603 1.951 3.497 Vibration 4 0.618 1.903 2.675 Vibration 5 0.624 1.885 2.489 Vibration 6 0.651 1.799 1.899 Vibration 7 0.658 1.777 1.794 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 1.378 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 0.190231D-43 -43.720719 -100.670675 Total V=0 0.617761D+17 16.790821 38.662293 Vib (Bot) 0.245589D-57 -57.609791 -132.651446 Vib (Bot) 1 0.280235D+01 0.447523 1.030459 Vib (Bot) 2 0.265639D+01 0.424292 0.976968 Vib (Bot) 3 0.209803D+01 0.321812 0.741000 Vib (Bot) 4 0.135414D+01 0.131663 0.303165 Vib (Bot) 5 0.122160D+01 0.086930 0.200164 Vib (Bot) 6 0.866786D+00 -0.062088 -0.142964 Vib (Bot) 7 0.812688D+00 -0.090076 -0.207408 Vib (Bot) 8 0.665968D+00 -0.176546 -0.406513 Vib (Bot) 9 0.498712D+00 -0.302150 -0.695726 Vib (Bot) 10 0.431202D+00 -0.365320 -0.841180 Vib (Bot) 11 0.389965D+00 -0.408974 -0.941697 Vib (Bot) 12 0.382033D+00 -0.417900 -0.962249 Vib (Bot) 13 0.342078D+00 -0.465875 -1.072716 Vib (Bot) 14 0.278802D+00 -0.554704 -1.277252 Vib (V=0) 0.797533D+03 2.901749 6.681523 Vib (V=0) 1 0.334661D+01 0.524605 1.207947 Vib (V=0) 2 0.320304D+01 0.505562 1.164099 Vib (V=0) 3 0.265679D+01 0.424357 0.977118 Vib (V=0) 4 0.194350D+01 0.288584 0.664490 Vib (V=0) 5 0.181997D+01 0.260064 0.598818 Vib (V=0) 6 0.150066D+01 0.176282 0.405904 Vib (V=0) 7 0.145418D+01 0.162619 0.374443 Vib (V=0) 8 0.133277D+01 0.124757 0.287263 Vib (V=0) 9 0.120620D+01 0.081418 0.187472 Vib (V=0) 10 0.116025D+01 0.064553 0.148639 Vib (V=0) 11 0.113409D+01 0.054648 0.125833 Vib (V=0) 12 0.112924D+01 0.052788 0.121549 Vib (V=0) 13 0.110582D+01 0.043684 0.100587 Vib (V=0) 14 0.107248D+01 0.030388 0.069972 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904811D+06 5.956558 13.715482 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000074719 -0.000014668 -0.000051664 2 8 -0.000004725 0.000008168 -0.000010835 3 8 0.000013827 0.000002261 -0.000003496 4 6 -0.000017940 -0.000003850 -0.000019564 5 6 0.000028965 -0.000035548 0.000019018 6 6 0.000059235 0.000044419 0.000029092 7 6 -0.000019299 0.000005888 -0.000022029 8 6 0.000008771 0.000022555 0.000002792 9 6 0.000007050 -0.000021888 0.000000834 10 1 -0.000000249 -0.000000647 -0.000000036 11 1 -0.000000213 0.000000595 0.000000095 12 1 -0.000000910 0.000000247 0.000000562 13 1 -0.000000901 -0.000000237 0.000000562 14 6 -0.000115545 0.000001187 0.000053060 15 1 0.000016751 -0.000006314 -0.000027218 16 1 0.000008541 -0.000005962 -0.000002503 17 6 -0.000079184 -0.000004554 0.000046918 18 1 0.000013391 0.000006810 -0.000015909 19 1 0.000007714 0.000001539 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115545 RMS 0.000028651 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056577 RMS 0.000012011 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 --- -0.04076 0.00608 0.00666 0.00730 0.00844 Eigenvalues --- 0.00851 0.01084 0.01490 0.01653 0.01699 Eigenvalues --- 0.01805 0.01997 0.02110 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03280 0.03588 Eigenvalues --- 0.03692 0.04563 0.06615 0.07903 0.10307 Eigenvalues --- 0.10508 0.10923 0.11043 0.11050 0.11628 Eigenvalues --- 0.14792 0.14917 0.15922 0.22739 0.23392 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27987 0.30573 0.35693 0.38929 0.42779 Eigenvalues --- 0.49754 0.52284 0.55797 0.59539 0.63737 Eigenvalues --- 0.70391 Eigenvectors required to have negative eigenvalues: R3 R5 D40 D33 D43 1 0.52908 0.52895 0.29161 -0.29157 0.24291 D30 R4 R6 A10 R13 1 -0.24288 0.11474 0.11469 -0.10803 -0.09851 Angle between quadratic step and forces= 109.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028148 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69077 0.00001 0.00000 0.00008 0.00008 2.69085 R2 2.69416 0.00001 0.00000 0.00006 0.00006 2.69421 R3 4.47564 0.00006 0.00000 -0.00081 -0.00081 4.47483 R4 4.68577 0.00000 0.00000 -0.00051 -0.00051 4.68526 R5 4.47638 0.00005 0.00000 -0.00154 -0.00154 4.47484 R6 4.68573 0.00000 0.00000 -0.00047 -0.00047 4.68526 R7 2.75399 0.00002 0.00000 -0.00008 -0.00008 2.75391 R8 2.56037 -0.00001 0.00000 0.00005 0.00005 2.56041 R9 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R10 2.75883 0.00002 0.00000 -0.00013 -0.00013 2.75870 R11 2.59685 -0.00003 0.00000 0.00018 0.00018 2.59703 R12 2.75396 0.00002 0.00000 -0.00005 -0.00005 2.75391 R13 2.59694 -0.00005 0.00000 0.00009 0.00009 2.59703 R14 2.56038 -0.00001 0.00000 0.00004 0.00004 2.56041 R15 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R16 2.73632 0.00002 0.00000 -0.00003 -0.00003 2.73629 R17 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R18 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R19 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05203 R20 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R21 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R22 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 A1 2.24460 0.00000 0.00000 -0.00041 -0.00041 2.24419 A2 1.98288 0.00000 0.00000 -0.00047 -0.00047 1.98241 A3 2.43167 0.00000 0.00000 -0.00042 -0.00042 2.43125 A4 1.98236 0.00001 0.00000 0.00005 0.00005 1.98242 A5 2.43109 0.00000 0.00000 0.00016 0.00016 2.43125 A6 1.86886 0.00001 0.00000 0.00054 0.00054 1.86940 A7 1.47310 0.00001 0.00000 0.00056 0.00056 1.47366 A8 1.86894 0.00001 0.00000 0.00046 0.00046 1.86941 A9 1.47314 0.00001 0.00000 0.00052 0.00052 1.47366 A10 1.27888 -0.00002 0.00000 0.00011 0.00011 1.27900 A11 1.18660 -0.00001 0.00000 0.00001 0.00001 1.18662 A12 1.18653 -0.00001 0.00000 0.00009 0.00009 1.18662 A13 0.91247 0.00000 0.00000 -0.00004 -0.00004 0.91243 A14 2.11909 0.00000 0.00000 -0.00005 -0.00005 2.11904 A15 2.04448 0.00000 0.00000 0.00004 0.00004 2.04453 A16 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A17 2.05903 0.00000 0.00000 0.00006 0.00006 2.05910 A18 2.11838 0.00001 0.00000 0.00014 0.00014 2.11851 A19 2.09141 -0.00001 0.00000 -0.00026 -0.00026 2.09115 A20 2.05907 0.00000 0.00000 0.00003 0.00003 2.05910 A21 2.09133 0.00000 0.00000 -0.00018 -0.00018 2.09115 A22 2.11841 0.00000 0.00000 0.00010 0.00010 2.11851 A23 2.11909 0.00000 0.00000 -0.00005 -0.00005 2.11904 A24 2.04449 0.00000 0.00000 0.00003 0.00003 2.04453 A25 2.11947 0.00000 0.00000 0.00001 0.00001 2.11949 A26 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A27 2.12275 0.00000 0.00000 -0.00002 -0.00002 2.12273 A28 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A29 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A30 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A31 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A32 1.59421 0.00002 0.00000 0.00019 0.00019 1.59440 A33 1.97812 -0.00001 0.00000 -0.00023 -0.00023 1.97788 A34 2.16686 0.00002 0.00000 0.00003 0.00003 2.16689 A35 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A36 1.95098 -0.00001 0.00000 -0.00006 -0.00006 1.95092 A37 1.59405 0.00002 0.00000 0.00035 0.00035 1.59440 A38 1.97826 -0.00001 0.00000 -0.00038 -0.00038 1.97788 A39 2.16699 0.00001 0.00000 -0.00010 -0.00010 2.16689 A40 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A41 1.95097 -0.00001 0.00000 -0.00006 -0.00006 1.95092 D1 1.02158 0.00000 0.00000 0.00018 0.00018 1.02176 D2 -1.16099 0.00000 0.00000 0.00015 0.00015 -1.16084 D3 -2.68112 0.00000 0.00000 -0.00040 -0.00040 -2.68152 D4 1.41950 0.00000 0.00000 -0.00043 -0.00043 1.41907 D5 -0.87973 0.00000 0.00000 0.00000 0.00000 -0.87973 D6 -3.06230 0.00000 0.00000 -0.00003 -0.00003 -3.06233 D7 -1.34674 0.00000 0.00000 -0.00006 -0.00006 -1.34680 D8 2.75388 0.00000 0.00000 -0.00009 -0.00009 2.75379 D9 -1.02225 0.00000 0.00000 0.00049 0.00049 -1.02175 D10 1.16030 0.00001 0.00000 0.00055 0.00055 1.16085 D11 2.68101 -0.00001 0.00000 0.00051 0.00051 2.68151 D12 -1.41963 0.00000 0.00000 0.00056 0.00056 -1.41907 D13 0.87972 -0.00001 0.00000 0.00001 0.00001 0.87973 D14 3.06227 0.00000 0.00000 0.00006 0.00006 3.06233 D15 1.34675 0.00000 0.00000 0.00004 0.00004 1.34680 D16 -2.75389 0.00000 0.00000 0.00010 0.00010 -2.75379 D17 -0.02533 0.00000 0.00000 -0.00001 -0.00001 -0.02534 D18 -2.98523 0.00000 0.00000 0.00040 0.00040 -2.98483 D19 3.13341 0.00000 0.00000 -0.00001 -0.00001 3.13341 D20 0.17352 0.00000 0.00000 0.00040 0.00040 0.17392 D21 0.02599 0.00000 0.00000 0.00001 0.00001 0.02600 D22 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D23 -3.13349 0.00000 0.00000 0.00001 0.00001 -3.13349 D24 0.00301 0.00000 0.00000 0.00001 0.00001 0.00302 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 -2.96277 0.00000 0.00000 0.00033 0.00033 -2.96244 D27 2.96279 0.00000 0.00000 -0.00035 -0.00035 2.96244 D28 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D29 2.16326 0.00000 0.00000 -0.00028 -0.00028 2.16298 D30 -2.68462 -0.00002 0.00000 0.00054 0.00054 -2.68408 D31 0.09469 0.00000 0.00000 -0.00006 -0.00006 0.09463 D32 -0.79333 0.00000 0.00000 0.00010 0.00010 -0.79322 D33 0.64199 -0.00002 0.00000 0.00092 0.00092 0.64290 D34 -2.86189 0.00000 0.00000 0.00032 0.00032 -2.86157 D35 0.02535 0.00000 0.00000 0.00000 0.00000 0.02534 D36 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D37 2.98519 0.00000 0.00000 -0.00036 -0.00036 2.98483 D38 -0.17357 0.00000 0.00000 -0.00035 -0.00035 -0.17392 D39 0.79346 0.00000 0.00000 -0.00023 -0.00023 0.79322 D40 -0.64240 0.00002 0.00000 -0.00050 -0.00050 -0.64291 D41 2.86195 0.00000 0.00000 -0.00038 -0.00038 2.86157 D42 -2.16308 0.00000 0.00000 0.00011 0.00011 -2.16298 D43 2.68425 0.00002 0.00000 -0.00016 -0.00016 2.68408 D44 -0.09458 0.00000 0.00000 -0.00004 -0.00004 -0.09463 D45 -0.02601 0.00000 0.00000 0.00000 0.00000 -0.02600 D46 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D47 3.13349 0.00000 0.00000 0.00000 0.00000 3.13349 D48 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D49 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D50 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13670 D51 3.13670 0.00000 0.00000 -0.00001 -0.00001 3.13670 D52 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001063 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy= 6.778513D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4239 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4257 -DE/DX = 0.0 ! ! R3 R(1,14) 2.3684 -DE/DX = 0.0001 ! ! R4 R(1,15) 2.4796 -DE/DX = 0.0 ! ! R5 R(1,17) 2.3688 -DE/DX = 0.0 ! ! R6 R(1,18) 2.4796 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R8 R(4,9) 1.3549 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4599 -DE/DX = 0.0 ! ! R11 R(5,17) 1.3742 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4573 -DE/DX = 0.0 ! ! R13 R(6,14) 1.3742 -DE/DX = -0.0001 ! ! R14 R(7,8) 1.3549 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0899 -DE/DX = 0.0 ! ! R16 R(8,9) 1.448 -DE/DX = 0.0 ! ! R17 R(8,12) 1.0895 -DE/DX = 0.0 ! ! R18 R(9,13) 1.0895 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R20 R(14,16) 1.084 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0859 -DE/DX = 0.0 ! ! R22 R(17,19) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.6059 -DE/DX = 0.0 ! ! A2 A(2,1,14) 113.6109 -DE/DX = 0.0 ! ! A3 A(2,1,15) 139.3244 -DE/DX = 0.0 ! ! A4 A(2,1,17) 113.5809 -DE/DX = 0.0 ! ! A5 A(2,1,18) 139.2915 -DE/DX = 0.0 ! ! A6 A(3,1,14) 107.0779 -DE/DX = 0.0 ! ! A7 A(3,1,15) 84.4022 -DE/DX = 0.0 ! ! A8 A(3,1,17) 107.0826 -DE/DX = 0.0 ! ! A9 A(3,1,18) 84.4049 -DE/DX = 0.0 ! ! A10 A(14,1,17) 73.2745 -DE/DX = 0.0 ! ! A11 A(14,1,18) 67.9874 -DE/DX = 0.0 ! ! A12 A(15,1,17) 67.9829 -DE/DX = 0.0 ! ! A13 A(15,1,18) 52.2806 -DE/DX = 0.0 ! ! A14 A(5,4,9) 121.4152 -DE/DX = 0.0 ! ! A15 A(5,4,10) 117.1402 -DE/DX = 0.0 ! ! A16 A(9,4,10) 121.4371 -DE/DX = 0.0 ! ! A17 A(4,5,6) 117.974 -DE/DX = 0.0 ! ! A18 A(4,5,17) 121.3741 -DE/DX = 0.0 ! ! A19 A(6,5,17) 119.8288 -DE/DX = 0.0 ! ! A20 A(5,6,7) 117.976 -DE/DX = 0.0 ! ! A21 A(5,6,14) 119.8243 -DE/DX = 0.0 ! ! A22 A(7,6,14) 121.3761 -DE/DX = 0.0 ! ! A23 A(6,7,8) 121.4148 -DE/DX = 0.0 ! ! A24 A(6,7,11) 117.1408 -DE/DX = 0.0 ! ! A25 A(8,7,11) 121.4369 -DE/DX = 0.0 ! ! A26 A(7,8,9) 120.5937 -DE/DX = 0.0 ! ! A27 A(7,8,12) 121.6245 -DE/DX = 0.0 ! ! A28 A(9,8,12) 117.7812 -DE/DX = 0.0 ! ! A29 A(4,9,8) 120.5941 -DE/DX = 0.0 ! ! A30 A(4,9,13) 121.6243 -DE/DX = 0.0 ! ! A31 A(8,9,13) 117.781 -DE/DX = 0.0 ! ! A32 A(1,14,6) 91.3416 -DE/DX = 0.0 ! ! A33 A(1,14,16) 113.3379 -DE/DX = 0.0 ! ! A34 A(6,14,15) 124.1521 -DE/DX = 0.0 ! ! A35 A(6,14,16) 121.1924 -DE/DX = 0.0 ! ! A36 A(15,14,16) 111.7828 -DE/DX = 0.0 ! ! A37 A(1,17,5) 91.3324 -DE/DX = 0.0 ! ! A38 A(1,17,19) 113.3461 -DE/DX = 0.0 ! ! A39 A(5,17,18) 124.1595 -DE/DX = 0.0 ! ! A40 A(5,17,19) 121.1931 -DE/DX = 0.0 ! ! A41 A(18,17,19) 111.7825 -DE/DX = 0.0 ! ! D1 D(2,1,14,6) 58.5322 -DE/DX = 0.0 ! ! D2 D(2,1,14,16) -66.5199 -DE/DX = 0.0 ! ! D3 D(3,1,14,6) -153.6168 -DE/DX = 0.0 ! ! D4 D(3,1,14,16) 81.3311 -DE/DX = 0.0 ! ! D5 D(17,1,14,6) -50.4046 -DE/DX = 0.0 ! ! D6 D(17,1,14,16) -175.4568 -DE/DX = 0.0 ! ! D7 D(18,1,14,6) -77.1623 -DE/DX = 0.0 ! ! D8 D(18,1,14,16) 157.7856 -DE/DX = 0.0 ! ! D9 D(2,1,17,5) -58.5705 -DE/DX = 0.0 ! ! D10 D(2,1,17,19) 66.4802 -DE/DX = 0.0 ! ! D11 D(3,1,17,5) 153.6104 -DE/DX = 0.0 ! ! D12 D(3,1,17,19) -81.3389 -DE/DX = 0.0 ! ! D13 D(14,1,17,5) 50.4045 -DE/DX = 0.0 ! ! D14 D(14,1,17,19) 175.4552 -DE/DX = 0.0 ! ! D15 D(15,1,17,5) 77.1632 -DE/DX = 0.0 ! ! D16 D(15,1,17,19) -157.7861 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) -1.4514 -DE/DX = 0.0 ! ! D18 D(9,4,5,17) -171.0409 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 179.5314 -DE/DX = 0.0 ! ! D20 D(10,4,5,17) 9.942 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 1.4892 -DE/DX = 0.0 ! ! D22 D(5,4,9,13) -178.8025 -DE/DX = 0.0 ! ! D23 D(10,4,9,8) -179.5359 -DE/DX = 0.0 ! ! D24 D(10,4,9,13) 0.1724 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) -0.0005 -DE/DX = 0.0 ! ! D26 D(4,5,6,14) -169.7542 -DE/DX = 0.0 ! ! D27 D(17,5,6,7) 169.7556 -DE/DX = 0.0 ! ! D28 D(17,5,6,14) 0.0019 -DE/DX = 0.0 ! ! D29 D(4,5,17,1) 123.9454 -DE/DX = 0.0 ! ! D30 D(4,5,17,18) -153.8174 -DE/DX = 0.0 ! ! D31 D(4,5,17,19) 5.4252 -DE/DX = 0.0 ! ! D32 D(6,5,17,1) -45.4542 -DE/DX = 0.0 ! ! D33 D(6,5,17,18) 36.7831 -DE/DX = 0.0 ! ! D34 D(6,5,17,19) -163.9743 -DE/DX = 0.0 ! ! D35 D(5,6,7,8) 1.4523 -DE/DX = 0.0 ! ! D36 D(5,6,7,11) -179.5311 -DE/DX = 0.0 ! ! D37 D(14,6,7,8) 171.0388 -DE/DX = 0.0 ! ! D38 D(14,6,7,11) -9.9447 -DE/DX = 0.0 ! ! D39 D(5,6,14,1) 45.4617 -DE/DX = 0.0 ! ! D40 D(5,6,14,15) -36.8069 -DE/DX = 0.0 ! ! D41 D(5,6,14,16) 163.9779 -DE/DX = 0.0 ! ! D42 D(7,6,14,1) -123.9355 -DE/DX = 0.0 ! ! D43 D(7,6,14,15) 153.7959 -DE/DX = 0.0 ! ! D44 D(7,6,14,16) -5.4193 -DE/DX = 0.0 ! ! D45 D(6,7,8,9) -1.49 -DE/DX = 0.0 ! ! D46 D(6,7,8,12) 178.8015 -DE/DX = 0.0 ! ! D47 D(11,7,8,9) 179.5357 -DE/DX = 0.0 ! ! D48 D(11,7,8,12) -0.1728 -DE/DX = 0.0 ! ! D49 D(7,8,9,4) 0.0004 -DE/DX = 0.0 ! ! D50 D(7,8,9,13) -179.7189 -DE/DX = 0.0 ! ! D51 D(12,8,9,4) 179.7198 -DE/DX = 0.0 ! ! 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WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 10:13:19 2016.