Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9880. 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 09-Dec-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\E xercise3\Cheletase\Chel_PM6_Min_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 C 1.83406 1.40515 -0.03304 C 0.68089 0.73266 -0.58641 C 0.67099 -0.70657 -0.6055 C 1.8137 -1.41057 -0.0719 C 2.89793 -0.73504 0.40428 C 2.90806 0.70121 0.42429 H 1.82398 2.4945 -0.0123 H 1.78799 -2.49984 -0.08085 H 3.77199 -1.26315 0.78326 H 3.7894 1.20604 0.81799 C -0.51123 -1.38263 -0.93528 H -1.10392 -1.11722 -1.80579 H -0.64043 -2.42106 -0.65517 C -0.4874 1.43541 -0.9016 H -1.09496 1.19457 -1.76764 H -0.6065 2.46562 -0.59103 S -1.83308 -0.00501 0.32922 O -1.51056 -0.0348 1.71699 O -3.14449 0.00766 -0.23263 Add virtual bond connecting atoms S17 and C11 Dist= 4.33D+00. Add virtual bond connecting atoms S17 and C14 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4451 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3631 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4394 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3993 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4443 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.4012 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3633 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4364 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.086 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.29 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.085 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.3239 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4251 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4268 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.1236 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.7212 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1441 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4165 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.2509 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 119.566 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.4913 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 119.4286 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 121.2844 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.1126 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.7468 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.1299 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.3923 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.2951 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 118.3116 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4053 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.2918 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 118.3019 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 122.0848 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 120.1503 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 93.8304 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 112.1127 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 88.8866 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 111.41 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 122.4007 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 120.3413 calculate D2E/DX2 analytically ! ! A27 A(2,14,17) 93.0311 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 112.2486 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 87.7598 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 111.9748 calculate D2E/DX2 analytically ! ! A31 A(11,17,14) 75.2958 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 113.2362 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 108.5695 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 113.433 calculate D2E/DX2 analytically ! ! A35 A(14,17,19) 108.5527 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 126.2774 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.986 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 171.9113 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.2155 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -9.2902 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.9897 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 178.3857 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.2531 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3716 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0424 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 169.8768 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -170.1419 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) -0.2226 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) 143.182 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) -9.8265 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,17) -127.5489 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,15) -47.0065 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,16) 159.985 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,17) 42.2626 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -1.9339 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 179.2422 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) -171.658 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 9.5181 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) 48.2942 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,13) -160.3093 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,17) -42.7939 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -142.0762 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) 9.3204 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,17) 126.8358 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 2.0061 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -178.3774 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.2099 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.4066 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0263 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.6094 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.654 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0183 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,14) 47.9823 calculate D2E/DX2 analytically ! ! D38 D(3,11,17,18) -61.5758 calculate D2E/DX2 analytically ! ! D39 D(3,11,17,19) 152.9845 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,14) -74.1017 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,18) 176.3402 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,19) 30.9006 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,14) 172.5208 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,18) 62.9627 calculate D2E/DX2 analytically ! ! D45 D(13,11,17,19) -82.4769 calculate D2E/DX2 analytically ! ! D46 D(2,14,17,11) -48.0051 calculate D2E/DX2 analytically ! ! D47 D(2,14,17,18) 61.3125 calculate D2E/DX2 analytically ! ! D48 D(2,14,17,19) -153.0283 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) 74.3339 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) -176.3485 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) -30.6894 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,11) -172.5363 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) -63.2187 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) 82.4404 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834055 1.405153 -0.033036 2 6 0 0.680889 0.732663 -0.586411 3 6 0 0.670994 -0.706572 -0.605500 4 6 0 1.813697 -1.410570 -0.071896 5 6 0 2.897933 -0.735040 0.404277 6 6 0 2.908064 0.701214 0.424289 7 1 0 1.823979 2.494499 -0.012299 8 1 0 1.787992 -2.499842 -0.080852 9 1 0 3.771989 -1.263151 0.783257 10 1 0 3.789400 1.206037 0.817994 11 6 0 -0.511225 -1.382626 -0.935284 12 1 0 -1.103919 -1.117219 -1.805788 13 1 0 -0.640433 -2.421055 -0.655168 14 6 0 -0.487397 1.435411 -0.901596 15 1 0 -1.094959 1.194570 -1.767638 16 1 0 -0.606497 2.465618 -0.591030 17 16 0 -1.833077 -0.005008 0.329221 18 8 0 -1.510559 -0.034797 1.716993 19 8 0 -3.144489 0.007656 -0.232627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445081 0.000000 3 C 2.477864 1.439396 0.000000 4 C 2.816065 2.478190 1.444339 0.000000 5 C 2.429713 2.837411 2.445346 1.363323 0.000000 6 C 1.363148 2.445979 2.836690 2.429706 1.436429 7 H 1.089590 2.177229 3.453711 3.905537 3.428824 8 H 3.905559 3.454035 2.176869 1.089612 2.140525 9 H 3.397318 3.926088 3.443050 2.141945 1.089266 10 H 2.141792 3.443730 3.925413 3.397343 2.175696 11 C 3.753146 2.453018 1.401231 2.480218 3.719698 12 H 4.258721 2.845081 2.181660 3.406599 4.587512 13 H 4.598914 3.420023 2.159111 2.717359 4.060185 14 C 2.478800 1.399317 2.453087 3.752738 4.228075 15 H 3.410618 2.182267 2.843149 4.257062 4.937995 16 H 2.718867 2.158823 3.419793 4.599095 4.849317 17 S 3.945585 2.775350 2.763380 3.928799 4.787592 18 O 4.040111 3.270644 3.256444 4.017904 4.652780 19 O 5.174817 3.909516 3.899624 5.159536 6.121120 6 7 8 9 10 6 C 0.000000 7 H 2.140495 0.000000 8 H 3.428774 4.994941 0.000000 9 H 2.175765 4.306691 2.492455 0.000000 10 H 1.089313 2.492469 4.306634 2.469494 0.000000 11 C 4.228755 4.619218 2.695297 4.616663 5.317004 12 H 4.937201 4.983342 3.640082 5.522584 6.018831 13 H 4.848260 5.536179 2.496657 4.783229 5.911804 14 C 3.718356 2.693506 4.619224 5.316327 4.615257 15 H 4.590440 3.645714 4.980495 6.019522 5.526535 16 H 4.061543 2.498595 5.536213 5.912996 4.784956 17 S 4.794393 4.442773 4.416390 5.762451 5.772155 18 O 4.662298 4.528458 4.493232 5.503274 5.517013 19 O 6.127476 5.560450 5.535337 7.105254 7.114685 11 12 13 14 15 11 C 0.000000 12 H 1.086050 0.000000 13 H 1.083279 1.799648 0.000000 14 C 2.818339 2.777334 3.867360 0.000000 15 H 2.770469 2.312121 3.810109 1.084972 0.000000 16 H 3.864786 3.815729 4.887212 1.082572 1.799601 17 S 2.289999 2.515343 2.868572 2.323913 2.525990 18 O 3.138453 3.707692 3.475413 3.172598 3.718430 19 O 3.059525 2.811424 3.513897 3.089683 2.822339 16 17 18 19 16 H 0.000000 17 S 2.907809 0.000000 18 O 3.520848 1.425067 0.000000 19 O 3.551258 1.426757 2.544120 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.834055 1.405153 -0.033036 2 6 0 0.680889 0.732663 -0.586411 3 6 0 0.670994 -0.706572 -0.605500 4 6 0 1.813697 -1.410570 -0.071896 5 6 0 2.897933 -0.735040 0.404277 6 6 0 2.908064 0.701214 0.424289 7 1 0 1.823979 2.494499 -0.012299 8 1 0 1.787992 -2.499842 -0.080852 9 1 0 3.771989 -1.263151 0.783257 10 1 0 3.789400 1.206037 0.817994 11 6 0 -0.511225 -1.382626 -0.935284 12 1 0 -1.103919 -1.117219 -1.805788 13 1 0 -0.640433 -2.421055 -0.655168 14 6 0 -0.487397 1.435411 -0.901596 15 1 0 -1.094959 1.194570 -1.767638 16 1 0 -0.606497 2.465618 -0.591030 17 16 0 -1.833077 -0.005008 0.329221 18 8 0 -1.510559 -0.034797 1.716993 19 8 0 -3.144489 0.007656 -0.232627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0783357 0.6901147 0.6396887 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 337.5205831201 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) = 0.199367306988E-02 A.U. after 23 cycles NFock= 22 Conv=0.97D-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=1.44D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.61D-03 Max=3.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.67D-04 Max=7.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=3.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.26D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.99D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=9.05D-08 Max=7.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.69D-08 Max=1.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.86D-09 Max=5.34D-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 -- -1.18356 -1.10966 -1.09261 -1.02708 -0.99214 Alpha occ. eigenvalues -- -0.90372 -0.86115 -0.78251 -0.73666 -0.73391 Alpha occ. eigenvalues -- -0.63847 -0.61565 -0.59568 -0.56054 -0.55468 Alpha occ. eigenvalues -- -0.54353 -0.53486 -0.53228 -0.52457 -0.51632 Alpha occ. eigenvalues -- -0.48092 -0.46579 -0.44546 -0.44202 -0.43753 Alpha occ. eigenvalues -- -0.41574 -0.39086 -0.33208 -0.32738 Alpha virt. eigenvalues -- -0.05969 -0.01445 0.01312 0.02875 0.05529 Alpha virt. eigenvalues -- 0.08453 0.09953 0.13627 0.13697 0.15669 Alpha virt. eigenvalues -- 0.16457 0.16859 0.17201 0.18327 0.19705 Alpha virt. eigenvalues -- 0.19791 0.20171 0.20581 0.20957 0.21537 Alpha virt. eigenvalues -- 0.21672 0.21738 0.22191 0.28055 0.28087 Alpha virt. eigenvalues -- 0.28805 0.29461 0.32684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.168710 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.961733 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.965431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167267 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.131131 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130091 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845785 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845971 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850478 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850556 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.445649 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825787 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833571 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.443958 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826706 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.833885 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.486408 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.679306 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.707576 Mulliken charges: 1 1 C -0.168710 2 C 0.038267 3 C 0.034569 4 C -0.167267 5 C -0.131131 6 C -0.130091 7 H 0.154215 8 H 0.154029 9 H 0.149522 10 H 0.149444 11 C -0.445649 12 H 0.174213 13 H 0.166429 14 C -0.443958 15 H 0.173294 16 H 0.166115 17 S 1.513592 18 O -0.679306 19 O -0.707576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014495 2 C 0.038267 3 C 0.034569 4 C -0.013238 5 C 0.018391 6 C 0.019353 11 C -0.105007 14 C -0.104549 17 S 1.513592 18 O -0.679306 19 O -0.707576 APT charges: 1 1 C -0.168710 2 C 0.038267 3 C 0.034569 4 C -0.167267 5 C -0.131131 6 C -0.130091 7 H 0.154215 8 H 0.154029 9 H 0.149522 10 H 0.149444 11 C -0.445649 12 H 0.174213 13 H 0.166429 14 C -0.443958 15 H 0.173294 16 H 0.166115 17 S 1.513592 18 O -0.679306 19 O -0.707576 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014495 2 C 0.038267 3 C 0.034569 4 C -0.013238 5 C 0.018391 6 C 0.019353 11 C -0.105007 14 C -0.104549 17 S 1.513592 18 O -0.679306 19 O -0.707576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9508 Y= 0.0280 Z= -1.8750 Tot= 3.4962 N-N= 3.375205831201D+02 E-N=-6.031403943938D+02 KE=-3.434201870957D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 139.039 -0.061 93.009 18.102 -0.251 56.669 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017867 -0.000011939 0.000003963 2 6 -0.000029016 0.000009309 -0.000011457 3 6 -0.000006891 0.000011787 -0.000005484 4 6 0.000024227 0.000008163 0.000007572 5 6 -0.000017578 -0.000030894 -0.000008050 6 6 -0.000018542 0.000033065 -0.000009701 7 1 -0.000006576 -0.000004265 -0.000002518 8 1 -0.000005832 0.000003959 -0.000003550 9 1 0.000010420 -0.000004013 0.000006294 10 1 0.000009377 0.000003704 0.000006794 11 6 -0.011884315 0.012348775 0.011380697 12 1 -0.000008629 0.000024753 -0.000013506 13 1 -0.000006652 0.000026220 0.000005886 14 6 -0.012272324 -0.013152179 0.011284312 15 1 -0.000001203 -0.000024819 -0.000012698 16 1 -0.000003837 -0.000031214 0.000008787 17 16 0.024231670 0.000791194 -0.022664804 18 8 -0.000008089 0.000008628 0.000021788 19 8 -0.000024078 -0.000010231 0.000005675 ------------------------------------------------------------------- Cartesian Forces: Max 0.024231670 RMS 0.005887362 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019864340 RMS 0.002730937 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 --- -0.08413 0.00592 0.00689 0.00724 0.00886 Eigenvalues --- 0.00948 0.01165 0.01655 0.01950 0.02183 Eigenvalues --- 0.02354 0.02482 0.02542 0.02564 0.02879 Eigenvalues --- 0.03020 0.03691 0.03938 0.04377 0.04473 Eigenvalues --- 0.05016 0.05180 0.05317 0.06100 0.10137 Eigenvalues --- 0.10945 0.11052 0.11053 0.13154 0.13234 Eigenvalues --- 0.14931 0.15200 0.16071 0.25655 0.25716 Eigenvalues --- 0.26177 0.26240 0.26809 0.27344 0.27713 Eigenvalues --- 0.28037 0.31653 0.33915 0.40158 0.44865 Eigenvalues --- 0.49528 0.51785 0.52701 0.55609 0.61312 Eigenvalues --- 0.69258 Eigenvectors required to have negative eigenvalues: R18 R15 D23 D16 D26 1 0.58592 0.57935 -0.20176 0.20079 -0.18003 D13 R7 R5 A31 R4 1 0.17895 -0.14401 -0.14221 -0.13575 0.10447 RFO step: Lambda0=6.559402228D-03 Lambda=-3.51695782D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04753989 RMS(Int)= 0.00218537 Iteration 2 RMS(Cart)= 0.00195599 RMS(Int)= 0.00067898 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00067897 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73081 -0.00005 0.00000 0.02280 0.02271 2.75352 R2 2.57598 0.00004 0.00000 -0.01582 -0.01573 2.56024 R3 2.05903 0.00000 0.00000 0.00048 0.00048 2.05951 R4 2.72006 -0.00232 0.00000 0.02837 0.02847 2.74853 R5 2.64433 -0.00111 0.00000 -0.04332 -0.04316 2.60116 R6 2.72941 -0.00004 0.00000 0.02378 0.02370 2.75311 R7 2.64794 -0.00109 0.00000 -0.04646 -0.04636 2.60158 R8 2.57631 0.00004 0.00000 -0.01607 -0.01598 2.56033 R9 2.05907 0.00000 0.00000 0.00046 0.00046 2.05953 R10 2.71446 0.00012 0.00000 0.02141 0.02159 2.73604 R11 2.05841 0.00001 0.00000 0.00044 0.00044 2.05886 R12 2.05850 0.00001 0.00000 0.00034 0.00034 2.05884 R13 2.05234 0.00002 0.00000 -0.00014 -0.00014 2.05220 R14 2.04710 -0.00002 0.00000 0.00173 0.00173 2.04883 R15 4.32747 -0.01931 0.00000 0.09736 0.09711 4.42458 R16 2.05030 0.00002 0.00000 0.00170 0.00170 2.05200 R17 2.04576 -0.00003 0.00000 0.00315 0.00315 2.04891 R18 4.39156 -0.01986 0.00000 0.04885 0.04878 4.44034 R19 2.69299 0.00002 0.00000 0.00029 0.00029 2.69328 R20 2.69618 0.00002 0.00000 0.00025 0.00025 2.69643 A1 2.11400 -0.00026 0.00000 0.00441 0.00421 2.11821 A2 2.05462 0.00012 0.00000 -0.00988 -0.00978 2.04485 A3 2.11436 0.00014 0.00000 0.00549 0.00559 2.11995 A4 2.06676 0.00040 0.00000 -0.00647 -0.00632 2.06044 A5 2.11623 0.00116 0.00000 0.00167 0.00241 2.11864 A6 2.08682 -0.00164 0.00000 0.00243 0.00145 2.08827 A7 2.06806 0.00040 0.00000 -0.00758 -0.00743 2.06064 A8 2.08442 -0.00168 0.00000 0.00385 0.00280 2.08722 A9 2.11681 0.00120 0.00000 0.00153 0.00238 2.11919 A10 2.11381 -0.00027 0.00000 0.00459 0.00438 2.11819 A11 2.05507 0.00012 0.00000 -0.01029 -0.01019 2.04488 A12 2.11412 0.00014 0.00000 0.00571 0.00581 2.11992 A13 2.10124 -0.00014 0.00000 0.00273 0.00278 2.10402 A14 2.11700 0.00007 0.00000 0.00617 0.00614 2.12314 A15 2.06493 0.00007 0.00000 -0.00889 -0.00892 2.05601 A16 2.10147 -0.00014 0.00000 0.00248 0.00253 2.10400 A17 2.11694 0.00007 0.00000 0.00625 0.00623 2.12317 A18 2.06476 0.00007 0.00000 -0.00873 -0.00875 2.05600 A19 2.13078 0.00052 0.00000 0.03588 0.03151 2.16229 A20 2.09702 -0.00054 0.00000 0.01450 0.01392 2.11094 A21 1.63765 -0.00005 0.00000 -0.03004 -0.02966 1.60799 A22 1.95674 0.00007 0.00000 -0.00206 -0.00345 1.95329 A23 1.55136 -0.00071 0.00000 -0.08714 -0.08533 1.46603 A24 1.94447 0.00078 0.00000 0.01691 0.01707 1.96154 A25 2.13630 0.00050 0.00000 0.03101 0.02807 2.16437 A26 2.10035 -0.00056 0.00000 0.01102 0.01078 2.11113 A27 1.62370 0.00006 0.00000 -0.01945 -0.01931 1.60439 A28 1.95911 0.00009 0.00000 -0.00514 -0.00614 1.95297 A29 1.53170 -0.00070 0.00000 -0.07476 -0.07324 1.45845 A30 1.95433 0.00069 0.00000 0.01365 0.01358 1.96790 A31 1.31416 0.00373 0.00000 -0.02616 -0.02689 1.28727 A32 1.97634 -0.00037 0.00000 0.00473 0.00447 1.98081 A33 1.89490 -0.00126 0.00000 -0.01652 -0.01635 1.87854 A34 1.97978 -0.00036 0.00000 0.00430 0.00402 1.98380 A35 1.89460 -0.00126 0.00000 -0.01602 -0.01585 1.87876 A36 2.20396 0.00066 0.00000 0.02549 0.02548 2.22944 D1 0.03466 0.00019 0.00000 -0.00376 -0.00381 0.03085 D2 3.00042 -0.00049 0.00000 -0.01895 -0.01893 2.98149 D3 -3.12790 0.00020 0.00000 -0.00278 -0.00281 -3.13071 D4 -0.16214 -0.00048 0.00000 -0.01797 -0.01793 -0.18008 D5 -0.03473 -0.00020 0.00000 0.00251 0.00255 -0.03218 D6 3.11342 -0.00006 0.00000 0.00183 0.00186 3.11528 D7 3.12856 -0.00020 0.00000 0.00168 0.00169 3.13025 D8 -0.00649 -0.00006 0.00000 0.00101 0.00100 -0.00548 D9 -0.00074 0.00002 0.00000 0.00161 0.00165 0.00091 D10 2.96491 -0.00035 0.00000 -0.01200 -0.01167 2.95324 D11 -2.96954 0.00040 0.00000 0.01659 0.01638 -2.95316 D12 -0.00389 0.00003 0.00000 0.00298 0.00306 -0.00083 D13 2.49900 -0.00007 0.00000 0.15670 0.15738 2.65638 D14 -0.17151 -0.00016 0.00000 0.06439 0.06431 -0.10720 D15 -2.22615 -0.00084 0.00000 0.05715 0.05726 -2.16889 D16 -0.82042 -0.00055 0.00000 0.14046 0.14126 -0.67916 D17 2.79226 -0.00064 0.00000 0.04815 0.04819 2.84045 D18 0.73762 -0.00131 0.00000 0.04091 0.04114 0.77876 D19 -0.03375 -0.00021 0.00000 0.00160 0.00159 -0.03217 D20 3.12837 -0.00021 0.00000 0.00139 0.00140 3.12976 D21 -2.99600 0.00047 0.00000 0.01526 0.01514 -2.98085 D22 0.16612 0.00047 0.00000 0.01504 0.01496 0.18108 D23 0.84289 0.00055 0.00000 -0.15370 -0.15469 0.68820 D24 -2.79792 0.00068 0.00000 -0.03992 -0.03981 -2.83774 D25 -0.74689 0.00139 0.00000 -0.03458 -0.03447 -0.78136 D26 -2.47970 0.00008 0.00000 -0.16864 -0.16948 -2.64918 D27 0.16267 0.00020 0.00000 -0.05485 -0.05460 0.10807 D28 2.21370 0.00091 0.00000 -0.04951 -0.04926 2.16444 D29 0.03501 0.00020 0.00000 -0.00258 -0.00262 0.03240 D30 -3.11327 0.00006 0.00000 -0.00156 -0.00155 -3.11482 D31 -3.12780 0.00019 0.00000 -0.00255 -0.00261 -3.13041 D32 0.00710 0.00006 0.00000 -0.00153 -0.00154 0.00555 D33 -0.00046 0.00001 0.00000 0.00061 0.00063 0.00018 D34 3.13478 -0.00013 0.00000 0.00133 0.00135 3.13613 D35 -3.13555 0.00013 0.00000 -0.00043 -0.00044 -3.13600 D36 -0.00032 0.00000 0.00000 0.00028 0.00027 -0.00005 D37 0.83745 0.00101 0.00000 0.03261 0.03266 0.87011 D38 -1.07470 0.00000 0.00000 0.03798 0.03857 -1.03613 D39 2.67008 0.00093 0.00000 0.01120 0.01181 2.68190 D40 -1.29332 0.00054 0.00000 0.00304 0.00167 -1.29164 D41 3.07772 -0.00047 0.00000 0.00841 0.00759 3.08530 D42 0.53932 0.00046 0.00000 -0.01837 -0.01917 0.52015 D43 3.01106 0.00064 0.00000 0.03925 0.03866 3.04972 D44 1.09891 -0.00037 0.00000 0.04462 0.04457 1.14348 D45 -1.43949 0.00056 0.00000 0.01784 0.01782 -1.42167 D46 -0.83785 -0.00100 0.00000 -0.03234 -0.03211 -0.86996 D47 1.07011 0.00001 0.00000 -0.03731 -0.03759 1.03252 D48 -2.67085 -0.00092 0.00000 -0.01032 -0.01063 -2.68147 D49 1.29737 -0.00053 0.00000 -0.00387 -0.00287 1.29450 D50 -3.07786 0.00049 0.00000 -0.00883 -0.00835 -3.08621 D51 -0.53563 -0.00044 0.00000 0.01815 0.01861 -0.51702 D52 -3.01133 -0.00064 0.00000 -0.03924 -0.03866 -3.04999 D53 -1.10337 0.00037 0.00000 -0.04420 -0.04414 -1.14751 D54 1.43886 -0.00055 0.00000 -0.01722 -0.01718 1.42168 Item Value Threshold Converged? Maximum Force 0.019864 0.000450 NO RMS Force 0.002731 0.000300 NO Maximum Displacement 0.181320 0.001800 NO RMS Displacement 0.047810 0.001200 NO Predicted change in Energy= 1.586323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.827932 1.408240 -0.032916 2 6 0 0.676757 0.737813 -0.623226 3 6 0 0.669069 -0.716461 -0.645067 4 6 0 1.812179 -1.416605 -0.074447 5 6 0 2.872952 -0.741142 0.429710 6 6 0 2.881060 0.706532 0.450893 7 1 0 1.813790 2.497843 -0.014794 8 1 0 1.785948 -2.506057 -0.088324 9 1 0 3.740885 -1.260138 0.835104 10 1 0 3.754662 1.203683 0.871196 11 6 0 -0.485134 -1.385112 -0.985689 12 1 0 -1.161971 -1.063207 -1.771576 13 1 0 -0.612409 -2.435004 -0.746942 14 6 0 -0.469107 1.429706 -0.944115 15 1 0 -1.154290 1.136911 -1.733999 16 1 0 -0.583630 2.474010 -0.675999 17 16 0 -1.793781 0.003107 0.371659 18 8 0 -1.414609 -0.024279 1.745242 19 8 0 -3.113868 0.017100 -0.169804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457100 0.000000 3 C 2.496407 1.454459 0.000000 4 C 2.825194 2.496369 1.456883 0.000000 5 C 2.434324 2.849431 2.452113 1.354867 0.000000 6 C 1.354822 2.452277 2.849376 2.434379 1.447852 7 H 1.089846 2.181912 3.469782 3.914903 3.436631 8 H 3.914914 3.469743 2.181750 1.089856 2.136554 9 H 3.396040 3.937946 3.452904 2.138148 1.089500 10 H 2.138118 3.453090 3.937879 3.396085 2.180520 11 C 3.749782 2.447076 1.376699 2.471639 3.700648 12 H 4.250941 2.818386 2.177604 3.442484 4.607601 13 H 4.608212 3.426956 2.146149 2.714408 4.049867 14 C 2.471261 1.376477 2.447633 3.749943 4.215369 15 H 3.443973 2.178493 2.818759 4.251411 4.942408 16 H 2.713863 2.146098 3.427728 4.608540 4.848479 17 S 3.905751 2.762816 2.759917 3.900967 4.726064 18 O 3.965858 3.250267 3.245675 3.957524 4.541773 19 O 5.135699 3.885082 3.882603 5.131330 6.064353 6 7 8 9 10 6 C 0.000000 7 H 2.136522 0.000000 8 H 3.436677 5.004518 0.000000 9 H 2.180530 4.307952 2.495358 0.000000 10 H 1.089493 2.495358 4.307979 2.464124 0.000000 11 C 4.215448 4.615737 2.686931 4.603275 5.303371 12 H 4.941400 4.962108 3.688547 5.556218 6.024642 13 H 4.848544 5.545761 2.488160 4.778530 5.910137 14 C 3.700357 2.686293 4.616046 5.303293 4.602897 15 H 4.609016 3.690163 4.962304 6.025685 5.557815 16 H 4.049437 2.487043 5.546289 5.910053 4.777898 17 S 4.728131 4.403138 4.395674 5.695885 5.698784 18 O 4.545568 4.458854 4.445756 5.379109 5.384534 19 O 6.066280 5.519052 5.511911 7.044773 7.047579 11 12 13 14 15 11 C 0.000000 12 H 1.085978 0.000000 13 H 1.084193 1.798255 0.000000 14 C 2.815170 2.716499 3.872389 0.000000 15 H 2.714468 2.200452 3.745196 1.085874 0.000000 16 H 3.872780 3.747888 4.909611 1.084238 1.798012 17 S 2.341389 2.475816 2.931092 2.349725 2.475531 18 O 3.189635 3.675759 3.558947 3.200107 3.677124 19 O 3.089031 2.746386 3.550099 3.096737 2.746020 16 17 18 19 16 H 0.000000 17 S 2.944047 0.000000 18 O 3.576923 1.425220 0.000000 19 O 3.562969 1.426888 2.560586 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.807730 1.411878 -0.050079 2 6 0 0.660183 0.731881 -0.636491 3 6 0 0.657431 -0.722555 -0.644263 4 6 0 1.801564 -1.413273 -0.064284 5 6 0 2.858894 -0.729379 0.435725 6 6 0 2.862088 0.718452 0.442904 7 1 0 1.789885 2.501552 -0.042542 8 1 0 1.779027 -2.502891 -0.067668 9 1 0 3.727626 -1.241489 0.848105 10 1 0 3.733040 1.222599 0.860363 11 6 0 -0.493727 -1.398370 -0.981023 12 1 0 -1.169823 -1.086377 -1.771532 13 1 0 -0.618026 -2.446328 -0.732410 14 6 0 -0.487254 1.416756 -0.966677 15 1 0 -1.169622 1.114015 -1.755248 16 1 0 -0.605905 2.463212 -0.708951 17 16 0 -1.810168 -0.001514 0.359828 18 8 0 -1.434083 -0.014324 1.734473 19 8 0 -3.129039 0.002773 -0.184754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0247432 0.7004549 0.6530606 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 337.8761730471 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005362 -0.002914 -0.001129 Ang= 0.71 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) = 0.385487642524E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001616317 0.000256976 -0.001223338 2 6 0.003169220 -0.000330623 0.001269013 3 6 0.003281722 0.000441769 0.001493199 4 6 -0.001595598 -0.000220777 -0.001236593 5 6 0.000988108 0.001653502 0.000465933 6 6 0.000951691 -0.001686267 0.000430524 7 1 0.000013243 -0.000009918 -0.000001769 8 1 0.000010786 0.000008669 0.000009807 9 1 -0.000050519 0.000000017 0.000062830 10 1 -0.000044406 0.000000259 0.000058485 11 6 -0.004756426 0.000265411 0.001969435 12 1 0.000147711 -0.000214176 -0.000507926 13 1 0.000033024 -0.000189772 -0.000387726 14 6 -0.004697085 -0.000456651 0.002069499 15 1 0.000286224 0.000263341 -0.000533979 16 1 -0.000005353 0.000089219 -0.000317546 17 16 0.003499787 0.000083198 -0.003156869 18 8 -0.000001263 0.000033976 -0.000475225 19 8 0.000385452 0.000011847 0.000012244 ------------------------------------------------------------------- Cartesian Forces: Max 0.004756426 RMS 0.001438284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002945004 RMS 0.000633890 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 --- -0.07520 0.00587 0.00661 0.00723 0.00885 Eigenvalues --- 0.00944 0.01165 0.01630 0.01950 0.02182 Eigenvalues --- 0.02331 0.02476 0.02507 0.02559 0.02879 Eigenvalues --- 0.03021 0.03673 0.03934 0.04374 0.04456 Eigenvalues --- 0.04973 0.05172 0.05313 0.05977 0.10147 Eigenvalues --- 0.10944 0.11053 0.11053 0.13141 0.13219 Eigenvalues --- 0.14931 0.15199 0.16068 0.25654 0.25716 Eigenvalues --- 0.26177 0.26240 0.26832 0.27343 0.27715 Eigenvalues --- 0.28037 0.31787 0.33969 0.40153 0.44865 Eigenvalues --- 0.49528 0.51791 0.52692 0.55720 0.61312 Eigenvalues --- 0.69289 Eigenvectors required to have negative eigenvalues: R18 R15 D23 D16 D26 1 0.59688 0.58194 -0.20079 0.20058 -0.17210 D13 R7 R5 A31 R4 1 0.17184 -0.13550 -0.13468 -0.13141 0.10605 RFO step: Lambda0=3.451069752D-04 Lambda=-1.30863623D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01177266 RMS(Int)= 0.00010142 Iteration 2 RMS(Cart)= 0.00010849 RMS(Int)= 0.00003332 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75352 -0.00101 0.00000 -0.00020 -0.00020 2.75332 R2 2.56024 0.00123 0.00000 0.00068 0.00069 2.56093 R3 2.05951 -0.00001 0.00000 0.00004 0.00004 2.05955 R4 2.74853 0.00031 0.00000 0.00840 0.00839 2.75692 R5 2.60116 0.00272 0.00000 -0.00257 -0.00256 2.59860 R6 2.75311 -0.00099 0.00000 0.00018 0.00017 2.75328 R7 2.60158 0.00295 0.00000 -0.00298 -0.00298 2.59860 R8 2.56033 0.00122 0.00000 0.00060 0.00061 2.56094 R9 2.05953 -0.00001 0.00000 0.00003 0.00003 2.05956 R10 2.73604 -0.00104 0.00000 -0.00014 -0.00012 2.73592 R11 2.05886 -0.00002 0.00000 0.00005 0.00005 2.05891 R12 2.05884 -0.00001 0.00000 0.00006 0.00006 2.05890 R13 2.05220 0.00021 0.00000 -0.00006 -0.00006 2.05214 R14 2.04883 0.00009 0.00000 -0.00043 -0.00043 2.04840 R15 4.42458 -0.00272 0.00000 0.03647 0.03647 4.46105 R16 2.05200 0.00014 0.00000 0.00014 0.00014 2.05215 R17 2.04891 0.00001 0.00000 -0.00036 -0.00036 2.04855 R18 4.44034 -0.00281 0.00000 0.02378 0.02378 4.46411 R19 2.69328 -0.00046 0.00000 -0.00154 -0.00154 2.69173 R20 2.69643 -0.00036 0.00000 -0.00151 -0.00151 2.69492 A1 2.11821 -0.00006 0.00000 0.00052 0.00050 2.11872 A2 2.04485 0.00004 0.00000 -0.00001 0.00000 2.04485 A3 2.11995 0.00002 0.00000 -0.00048 -0.00047 2.11948 A4 2.06044 0.00011 0.00000 -0.00093 -0.00093 2.05951 A5 2.11864 0.00017 0.00000 0.00041 0.00047 2.11911 A6 2.08827 -0.00030 0.00000 0.00119 0.00112 2.08939 A7 2.06064 0.00013 0.00000 -0.00112 -0.00111 2.05952 A8 2.08722 -0.00030 0.00000 0.00211 0.00203 2.08925 A9 2.11919 0.00016 0.00000 -0.00004 0.00001 2.11920 A10 2.11819 -0.00007 0.00000 0.00053 0.00051 2.11870 A11 2.04488 0.00005 0.00000 -0.00004 -0.00003 2.04485 A12 2.11992 0.00002 0.00000 -0.00044 -0.00043 2.11949 A13 2.10402 -0.00006 0.00000 0.00065 0.00065 2.10467 A14 2.12314 0.00002 0.00000 -0.00054 -0.00054 2.12260 A15 2.05601 0.00004 0.00000 -0.00011 -0.00011 2.05590 A16 2.10400 -0.00005 0.00000 0.00065 0.00065 2.10465 A17 2.12317 0.00002 0.00000 -0.00055 -0.00055 2.12262 A18 2.05600 0.00003 0.00000 -0.00010 -0.00010 2.05590 A19 2.16229 0.00005 0.00000 0.00332 0.00311 2.16541 A20 2.11094 -0.00003 0.00000 0.00416 0.00418 2.11513 A21 1.60799 -0.00038 0.00000 -0.01088 -0.01089 1.59711 A22 1.95329 -0.00013 0.00000 -0.00208 -0.00204 1.95124 A23 1.46603 0.00015 0.00000 -0.01518 -0.01510 1.45093 A24 1.96154 0.00062 0.00000 0.01196 0.01197 1.97351 A25 2.16437 0.00004 0.00000 0.00184 0.00174 2.16611 A26 2.11113 -0.00005 0.00000 0.00366 0.00369 2.11482 A27 1.60439 -0.00030 0.00000 -0.00771 -0.00774 1.59665 A28 1.95297 -0.00011 0.00000 -0.00218 -0.00217 1.95080 A29 1.45845 0.00019 0.00000 -0.00899 -0.00894 1.44952 A30 1.96790 0.00052 0.00000 0.00783 0.00784 1.97574 A31 1.28727 0.00143 0.00000 -0.00650 -0.00654 1.28072 A32 1.98081 -0.00018 0.00000 -0.00030 -0.00033 1.98049 A33 1.87854 -0.00050 0.00000 -0.00474 -0.00474 1.87380 A34 1.98380 -0.00023 0.00000 -0.00203 -0.00205 1.98175 A35 1.87876 -0.00048 0.00000 -0.00463 -0.00462 1.87414 A36 2.22944 0.00037 0.00000 0.00998 0.00998 2.23942 D1 0.03085 -0.00002 0.00000 -0.00533 -0.00533 0.02553 D2 2.98149 -0.00014 0.00000 -0.00123 -0.00123 2.98026 D3 -3.13071 0.00004 0.00000 -0.00299 -0.00299 -3.13370 D4 -0.18008 -0.00007 0.00000 0.00111 0.00110 -0.17897 D5 -0.03218 0.00004 0.00000 0.00546 0.00546 -0.02672 D6 3.11528 0.00008 0.00000 0.00497 0.00497 3.12025 D7 3.13025 -0.00003 0.00000 0.00302 0.00302 3.13327 D8 -0.00548 0.00001 0.00000 0.00253 0.00253 -0.00295 D9 0.00091 -0.00001 0.00000 -0.00012 -0.00012 0.00079 D10 2.95324 -0.00005 0.00000 0.00533 0.00534 2.95858 D11 -2.95316 0.00005 0.00000 -0.00407 -0.00407 -2.95723 D12 -0.00083 0.00001 0.00000 0.00138 0.00139 0.00056 D13 2.65638 -0.00041 0.00000 0.02386 0.02387 2.68025 D14 -0.10720 0.00002 0.00000 0.01322 0.01321 -0.09398 D15 -2.16889 -0.00038 0.00000 0.00772 0.00774 -2.16115 D16 -0.67916 -0.00048 0.00000 0.02780 0.02782 -0.65134 D17 2.84045 -0.00005 0.00000 0.01715 0.01716 2.85761 D18 0.77876 -0.00045 0.00000 0.01166 0.01168 0.79044 D19 -0.03217 0.00004 0.00000 0.00555 0.00554 -0.02662 D20 3.12976 -0.00003 0.00000 0.00296 0.00295 3.13272 D21 -2.98085 0.00014 0.00000 -0.00025 -0.00024 -2.98110 D22 0.18108 0.00006 0.00000 -0.00284 -0.00284 0.17824 D23 0.68820 0.00039 0.00000 -0.03618 -0.03620 0.65199 D24 -2.83774 -0.00001 0.00000 -0.01897 -0.01898 -2.85672 D25 -0.78136 0.00047 0.00000 -0.01048 -0.01049 -0.79185 D26 -2.64918 0.00035 0.00000 -0.03065 -0.03066 -2.67984 D27 0.10807 -0.00006 0.00000 -0.01345 -0.01344 0.09463 D28 2.16444 0.00042 0.00000 -0.00495 -0.00495 2.15950 D29 0.03240 -0.00004 0.00000 -0.00563 -0.00563 0.02677 D30 -3.11482 -0.00009 0.00000 -0.00532 -0.00532 -3.12015 D31 -3.13041 0.00004 0.00000 -0.00292 -0.00292 -3.13333 D32 0.00555 -0.00001 0.00000 -0.00261 -0.00261 0.00294 D33 0.00018 0.00000 0.00000 0.00007 0.00007 0.00025 D34 3.13613 -0.00004 0.00000 0.00053 0.00054 3.13666 D35 -3.13600 0.00004 0.00000 -0.00022 -0.00022 -3.13622 D36 -0.00005 0.00000 0.00000 0.00025 0.00025 0.00020 D37 0.87011 0.00026 0.00000 0.00930 0.00931 0.87942 D38 -1.03613 -0.00003 0.00000 0.01382 0.01386 -1.02227 D39 2.68190 0.00022 0.00000 0.00373 0.00378 2.68567 D40 -1.29164 0.00018 0.00000 0.00446 0.00436 -1.28729 D41 3.08530 -0.00012 0.00000 0.00898 0.00891 3.09421 D42 0.52015 0.00014 0.00000 -0.00111 -0.00118 0.51897 D43 3.04972 0.00023 0.00000 0.01224 0.01222 3.06194 D44 1.14348 -0.00007 0.00000 0.01676 0.01677 1.16025 D45 -1.42167 0.00019 0.00000 0.00666 0.00668 -1.41499 D46 -0.86996 -0.00031 0.00000 -0.00923 -0.00921 -0.87917 D47 1.03252 0.00005 0.00000 -0.01159 -0.01160 1.02092 D48 -2.68147 -0.00024 0.00000 -0.00350 -0.00352 -2.68499 D49 1.29450 -0.00024 0.00000 -0.00618 -0.00613 1.28837 D50 -3.08621 0.00012 0.00000 -0.00855 -0.00851 -3.09472 D51 -0.51702 -0.00017 0.00000 -0.00046 -0.00043 -0.51745 D52 -3.04999 -0.00026 0.00000 -0.01187 -0.01185 -3.06184 D53 -1.14751 0.00009 0.00000 -0.01424 -0.01424 -1.16175 D54 1.42168 -0.00020 0.00000 -0.00615 -0.00616 1.41552 Item Value Threshold Converged? Maximum Force 0.002945 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.056069 0.001800 NO RMS Displacement 0.011805 0.001200 NO Predicted change in Energy= 1.075621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825601 1.408781 -0.033681 2 6 0 0.675265 0.739452 -0.626600 3 6 0 0.667981 -0.719258 -0.648896 4 6 0 1.811003 -1.417864 -0.075990 5 6 0 2.867736 -0.741281 0.435962 6 6 0 2.875280 0.706324 0.457499 7 1 0 1.813341 2.498460 -0.017437 8 1 0 1.787422 -2.507358 -0.092216 9 1 0 3.733035 -1.260020 0.847347 10 1 0 3.745949 1.203556 0.883825 11 6 0 -0.480961 -1.389713 -0.997295 12 1 0 -1.171456 -1.054859 -1.765649 13 1 0 -0.604637 -2.443747 -0.776613 14 6 0 -0.466972 1.431834 -0.953497 15 1 0 -1.161875 1.127942 -1.730701 16 1 0 -0.579254 2.480102 -0.701147 17 16 0 -1.788990 0.005075 0.387071 18 8 0 -1.391976 -0.019826 1.754800 19 8 0 -3.110054 0.019338 -0.149877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456992 0.000000 3 C 2.499425 1.458899 0.000000 4 C 2.826999 2.499417 1.456973 0.000000 5 C 2.435032 2.851059 2.452820 1.355191 0.000000 6 C 1.355186 2.452842 2.851064 2.435050 1.447786 7 H 1.089869 2.181835 3.473370 3.916762 3.437040 8 H 3.916763 3.473361 2.181821 1.089870 2.136604 9 H 3.396618 3.939589 3.453364 2.138146 1.089527 10 H 2.138147 3.453386 3.939586 3.396631 2.180420 11 C 3.752379 2.451044 1.375121 2.470364 3.699792 12 H 4.248716 2.815558 2.177910 3.446997 4.610910 13 H 4.615190 3.434153 2.147028 2.716363 4.052912 14 C 2.470320 1.375122 2.451142 3.752328 4.215839 15 H 3.447283 2.178313 2.816172 4.249377 4.942286 16 H 2.715983 2.146913 3.434273 4.615007 4.853047 17 S 3.900345 2.763945 2.763077 3.898607 4.716412 18 O 3.948719 3.243618 3.241972 3.945298 4.517187 19 O 5.128815 3.882586 3.881764 5.127165 6.054397 6 7 8 9 10 6 C 0.000000 7 H 2.136593 0.000000 8 H 3.437059 5.006443 0.000000 9 H 2.180421 4.308045 2.494802 0.000000 10 H 1.089522 2.494799 4.308058 2.463880 0.000000 11 C 4.215940 4.619722 2.685863 4.601878 5.303812 12 H 4.941683 4.958965 3.696632 5.560923 6.025033 13 H 4.853432 5.554131 2.488854 4.780570 5.915021 14 C 3.699719 2.685838 4.619668 5.303694 4.601800 15 H 4.611356 3.696689 4.959677 6.025681 5.561313 16 H 4.052475 2.488435 5.553981 5.914574 4.780072 17 S 4.717216 4.399703 4.396904 5.683756 5.684952 18 O 4.518823 4.444845 4.439353 5.350447 5.352900 19 O 6.055170 5.513929 5.511151 7.032715 7.033896 11 12 13 14 15 11 C 0.000000 12 H 1.085946 0.000000 13 H 1.083967 1.796798 0.000000 14 C 2.821922 2.709158 3.882057 0.000000 15 H 2.709264 2.183102 3.738684 1.085950 0.000000 16 H 3.882374 3.738960 4.924492 1.084045 1.796598 17 S 2.360687 2.477703 2.958645 2.362307 2.477712 18 O 3.206332 3.676070 3.592123 3.209023 3.676824 19 O 3.100915 2.742770 3.568851 3.102715 2.742883 16 17 18 19 16 H 0.000000 17 S 2.961999 0.000000 18 O 3.597477 1.424403 0.000000 19 O 3.572704 1.426088 2.565370 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801830 1.413285 -0.057228 2 6 0 0.656711 0.731068 -0.645539 3 6 0 0.655793 -0.727828 -0.648296 4 6 0 1.799566 -1.413710 -0.061678 5 6 0 2.851369 -0.725733 0.445215 6 6 0 2.852597 0.722050 0.447364 7 1 0 1.784816 2.503020 -0.055648 8 1 0 1.780739 -2.503416 -0.063381 9 1 0 3.717279 -1.235140 0.866847 10 1 0 3.719446 1.228737 0.870329 11 6 0 -0.488883 -1.407888 -0.992088 12 1 0 -1.177807 -1.086369 -1.767516 13 1 0 -0.608881 -2.459400 -0.757767 14 6 0 -0.487211 1.414027 -0.986084 15 1 0 -1.177759 1.096726 -1.761810 16 1 0 -0.604989 2.465081 -0.748250 17 16 0 -1.808301 -0.000393 0.368403 18 8 0 -1.416527 -0.005241 1.737861 19 8 0 -3.127307 0.000920 -0.173766 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0090440 0.7018652 0.6552487 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 337.8059251506 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002071 -0.000524 -0.000315 Ang= 0.25 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) = 0.399182889271E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131122 -0.000051974 -0.000262903 2 6 0.000475531 -0.000273238 0.000330249 3 6 0.000554972 0.000279510 0.000382539 4 6 -0.000128853 0.000063783 -0.000281090 5 6 0.000036887 0.000235753 0.000018043 6 6 0.000027123 -0.000238895 0.000009816 7 1 -0.000004682 -0.000007824 0.000009895 8 1 -0.000004516 0.000007155 0.000011052 9 1 -0.000012128 0.000003482 0.000006810 10 1 -0.000010202 -0.000002821 0.000006125 11 6 -0.001058855 0.000194675 0.000557431 12 1 0.000091176 -0.000110840 -0.000207811 13 1 0.000070281 -0.000044093 -0.000053372 14 6 -0.000986492 -0.000173905 0.000510409 15 1 0.000124816 0.000090985 -0.000174416 16 1 0.000041512 -0.000005494 -0.000013891 17 16 0.000768745 0.000005035 -0.000670555 18 8 -0.000016397 0.000017901 -0.000141758 19 8 0.000162201 0.000010804 -0.000036572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058855 RMS 0.000302024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000675802 RMS 0.000131162 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 --- -0.06052 0.00533 0.00624 0.00722 0.00886 Eigenvalues --- 0.00943 0.01165 0.01609 0.01950 0.02182 Eigenvalues --- 0.02248 0.02437 0.02484 0.02559 0.02879 Eigenvalues --- 0.03020 0.03660 0.03931 0.04373 0.04442 Eigenvalues --- 0.04962 0.05169 0.05317 0.05909 0.10146 Eigenvalues --- 0.10944 0.11052 0.11053 0.13138 0.13212 Eigenvalues --- 0.14931 0.15199 0.16069 0.25654 0.25716 Eigenvalues --- 0.26177 0.26240 0.26833 0.27344 0.27715 Eigenvalues --- 0.28037 0.31788 0.33983 0.40151 0.44864 Eigenvalues --- 0.49528 0.51801 0.52688 0.55742 0.61311 Eigenvalues --- 0.69293 Eigenvectors required to have negative eigenvalues: R18 R15 D16 D23 D13 1 0.60681 0.58000 0.19935 -0.19196 0.16328 D26 R5 R7 A31 R4 1 -0.15690 -0.13036 -0.12932 -0.12574 0.10339 RFO step: Lambda0=2.243062688D-05 Lambda=-6.55072259D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00301760 RMS(Int)= 0.00000661 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75332 -0.00022 0.00000 0.00084 0.00084 2.75415 R2 2.56093 0.00003 0.00000 -0.00068 -0.00068 2.56025 R3 2.05955 -0.00001 0.00000 0.00004 0.00004 2.05960 R4 2.75692 -0.00014 0.00000 0.00135 0.00135 2.75827 R5 2.59860 0.00043 0.00000 -0.00174 -0.00174 2.59686 R6 2.75328 -0.00022 0.00000 0.00076 0.00076 2.75404 R7 2.59860 0.00050 0.00000 -0.00146 -0.00146 2.59714 R8 2.56094 0.00003 0.00000 -0.00066 -0.00066 2.56027 R9 2.05956 -0.00001 0.00000 0.00004 0.00004 2.05960 R10 2.73592 -0.00023 0.00000 0.00052 0.00052 2.73644 R11 2.05891 -0.00001 0.00000 0.00001 0.00001 2.05892 R12 2.05890 -0.00001 0.00000 0.00002 0.00002 2.05892 R13 2.05214 0.00005 0.00000 -0.00009 -0.00009 2.05205 R14 2.04840 0.00002 0.00000 0.00018 0.00018 2.04858 R15 4.46105 -0.00065 0.00000 0.00942 0.00942 4.47047 R16 2.05215 0.00002 0.00000 -0.00023 -0.00023 2.05192 R17 2.04855 -0.00001 0.00000 -0.00004 -0.00004 2.04850 R18 4.46411 -0.00068 0.00000 0.01148 0.01148 4.47559 R19 2.69173 -0.00014 0.00000 -0.00062 -0.00062 2.69111 R20 2.69492 -0.00014 0.00000 -0.00049 -0.00049 2.69443 A1 2.11872 0.00000 0.00000 0.00037 0.00037 2.11908 A2 2.04485 0.00000 0.00000 -0.00041 -0.00041 2.04444 A3 2.11948 0.00000 0.00000 0.00005 0.00005 2.11953 A4 2.05951 0.00001 0.00000 -0.00046 -0.00046 2.05906 A5 2.11911 0.00001 0.00000 -0.00089 -0.00090 2.11821 A6 2.08939 -0.00002 0.00000 0.00200 0.00200 2.09139 A7 2.05952 0.00002 0.00000 -0.00037 -0.00037 2.05915 A8 2.08925 -0.00003 0.00000 0.00194 0.00194 2.09120 A9 2.11920 0.00001 0.00000 -0.00093 -0.00094 2.11826 A10 2.11870 -0.00001 0.00000 0.00036 0.00036 2.11907 A11 2.04485 0.00000 0.00000 -0.00038 -0.00038 2.04447 A12 2.11949 0.00000 0.00000 0.00002 0.00002 2.11952 A13 2.10467 -0.00002 0.00000 0.00004 0.00004 2.10471 A14 2.12260 0.00001 0.00000 0.00020 0.00020 2.12280 A15 2.05590 0.00001 0.00000 -0.00024 -0.00024 2.05566 A16 2.10465 -0.00001 0.00000 0.00007 0.00007 2.10472 A17 2.12262 0.00001 0.00000 0.00018 0.00018 2.12280 A18 2.05590 0.00001 0.00000 -0.00025 -0.00025 2.05565 A19 2.16541 -0.00001 0.00000 0.00134 0.00134 2.16674 A20 2.11513 -0.00002 0.00000 -0.00045 -0.00045 2.11468 A21 1.59711 -0.00009 0.00000 -0.00077 -0.00077 1.59634 A22 1.95124 -0.00002 0.00000 -0.00016 -0.00016 1.95108 A23 1.45093 0.00010 0.00000 -0.00265 -0.00265 1.44828 A24 1.97351 0.00016 0.00000 0.00165 0.00165 1.97516 A25 2.16611 -0.00002 0.00000 0.00095 0.00095 2.16705 A26 2.11482 -0.00001 0.00000 0.00002 0.00002 2.11484 A27 1.59665 -0.00008 0.00000 -0.00135 -0.00135 1.59530 A28 1.95080 -0.00001 0.00000 0.00040 0.00040 1.95120 A29 1.44952 0.00009 0.00000 -0.00333 -0.00333 1.44619 A30 1.97574 0.00011 0.00000 0.00092 0.00092 1.97666 A31 1.28072 0.00028 0.00000 -0.00107 -0.00107 1.27966 A32 1.98049 -0.00004 0.00000 0.00110 0.00110 1.98159 A33 1.87380 -0.00011 0.00000 -0.00319 -0.00320 1.87061 A34 1.98175 -0.00006 0.00000 0.00081 0.00081 1.98255 A35 1.87414 -0.00011 0.00000 -0.00344 -0.00344 1.87069 A36 2.23942 0.00010 0.00000 0.00338 0.00338 2.24281 D1 0.02553 -0.00001 0.00000 0.00003 0.00003 0.02555 D2 2.98026 0.00001 0.00000 0.00423 0.00423 2.98449 D3 -3.13370 0.00000 0.00000 0.00027 0.00027 -3.13344 D4 -0.17897 0.00002 0.00000 0.00447 0.00447 -0.17450 D5 -0.02672 0.00001 0.00000 0.00039 0.00039 -0.02633 D6 3.12025 0.00001 0.00000 -0.00001 -0.00001 3.12024 D7 3.13327 0.00000 0.00000 0.00015 0.00015 3.13341 D8 -0.00295 0.00000 0.00000 -0.00025 -0.00025 -0.00320 D9 0.00079 -0.00001 0.00000 -0.00061 -0.00061 0.00018 D10 2.95858 0.00002 0.00000 0.00311 0.00311 2.96170 D11 -2.95723 -0.00003 0.00000 -0.00443 -0.00443 -2.96166 D12 0.00056 0.00000 0.00000 -0.00071 -0.00071 -0.00014 D13 2.68025 -0.00017 0.00000 0.00158 0.00158 2.68183 D14 -0.09398 -0.00003 0.00000 -0.00324 -0.00325 -0.09723 D15 -2.16115 -0.00011 0.00000 -0.00343 -0.00343 -2.16458 D16 -0.65134 -0.00015 0.00000 0.00559 0.00559 -0.64575 D17 2.85761 -0.00001 0.00000 0.00077 0.00077 2.85838 D18 0.79044 -0.00009 0.00000 0.00059 0.00059 0.79103 D19 -0.02662 0.00002 0.00000 0.00081 0.00081 -0.02582 D20 3.13272 0.00000 0.00000 0.00044 0.00044 3.13316 D21 -2.98110 0.00000 0.00000 -0.00330 -0.00330 -2.98440 D22 0.17824 -0.00002 0.00000 -0.00366 -0.00366 0.17458 D23 0.65199 0.00015 0.00000 -0.00399 -0.00399 0.64801 D24 -2.85672 -0.00002 0.00000 -0.00150 -0.00151 -2.85823 D25 -0.79185 0.00010 0.00000 -0.00018 -0.00018 -0.79203 D26 -2.67984 0.00018 0.00000 -0.00006 -0.00006 -2.67990 D27 0.09463 0.00000 0.00000 0.00242 0.00242 0.09705 D28 2.15950 0.00013 0.00000 0.00374 0.00374 2.16324 D29 0.02677 -0.00001 0.00000 -0.00040 -0.00039 0.02638 D30 -3.12015 -0.00002 0.00000 -0.00004 -0.00004 -3.12019 D31 -3.13333 0.00000 0.00000 -0.00002 -0.00002 -3.13334 D32 0.00294 0.00000 0.00000 0.00033 0.00033 0.00327 D33 0.00025 0.00000 0.00000 -0.00022 -0.00022 0.00003 D34 3.13666 0.00000 0.00000 0.00017 0.00017 3.13683 D35 -3.13622 0.00000 0.00000 -0.00055 -0.00055 -3.13677 D36 0.00020 0.00000 0.00000 -0.00017 -0.00017 0.00003 D37 0.87942 0.00002 0.00000 -0.00151 -0.00151 0.87791 D38 -1.02227 -0.00002 0.00000 -0.00183 -0.00183 -1.02410 D39 2.68567 0.00000 0.00000 -0.00473 -0.00472 2.68095 D40 -1.28729 0.00003 0.00000 -0.00309 -0.00309 -1.29038 D41 3.09421 -0.00001 0.00000 -0.00342 -0.00342 3.09079 D42 0.51897 0.00001 0.00000 -0.00631 -0.00631 0.51266 D43 3.06194 0.00001 0.00000 -0.00188 -0.00189 3.06005 D44 1.16025 -0.00003 0.00000 -0.00221 -0.00221 1.15804 D45 -1.41499 -0.00001 0.00000 -0.00510 -0.00510 -1.42009 D46 -0.87917 -0.00004 0.00000 0.00125 0.00125 -0.87792 D47 1.02092 0.00003 0.00000 0.00196 0.00195 1.02287 D48 -2.68499 -0.00001 0.00000 0.00415 0.00415 -2.68085 D49 1.28837 -0.00005 0.00000 0.00256 0.00257 1.29094 D50 -3.09472 0.00002 0.00000 0.00326 0.00327 -3.09146 D51 -0.51745 -0.00003 0.00000 0.00546 0.00546 -0.51200 D52 -3.06184 -0.00002 0.00000 0.00166 0.00166 -3.06018 D53 -1.16175 0.00005 0.00000 0.00236 0.00236 -1.15939 D54 1.41552 0.00000 0.00000 0.00455 0.00455 1.42007 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.016598 0.001800 NO RMS Displacement 0.003019 0.001200 NO Predicted change in Energy= 7.944153D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.826040 1.408820 -0.033112 2 6 0 0.674139 0.739880 -0.624518 3 6 0 0.666781 -0.719545 -0.646748 4 6 0 1.811579 -1.417862 -0.076015 5 6 0 2.868738 -0.741431 0.434322 6 6 0 2.876144 0.706445 0.456278 7 1 0 1.813760 2.498518 -0.016641 8 1 0 1.788128 -2.507378 -0.092531 9 1 0 3.735003 -1.259957 0.843953 10 1 0 3.747622 1.203416 0.881285 11 6 0 -0.479762 -1.391891 -0.996351 12 1 0 -1.172285 -1.058066 -1.763256 13 1 0 -0.600901 -2.446432 -0.776230 14 6 0 -0.465213 1.434247 -0.953394 15 1 0 -1.162093 1.130321 -1.728642 16 1 0 -0.575686 2.482770 -0.701405 17 16 0 -1.793692 0.004980 0.388832 18 8 0 -1.400759 -0.019442 1.757407 19 8 0 -3.111105 0.019548 -0.156327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457436 0.000000 3 C 2.500074 1.459613 0.000000 4 C 2.827045 2.500095 1.457376 0.000000 5 C 2.435014 2.851612 2.453122 1.354839 0.000000 6 C 1.354826 2.453175 2.851561 2.435018 1.448061 7 H 1.089891 2.181985 3.473978 3.916830 3.437094 8 H 3.916832 3.473999 2.181954 1.089893 2.136319 9 H 3.396433 3.940133 3.453726 2.137951 1.089533 10 H 2.137940 3.453782 3.940082 3.396437 2.180514 11 C 3.753470 2.452386 1.374348 2.469400 3.698970 12 H 4.250751 2.817555 2.177923 3.446691 4.610800 13 H 4.615760 3.435306 2.146141 2.714465 4.051032 14 C 2.469293 1.374201 2.452400 3.753412 4.215989 15 H 3.446930 2.177907 2.817318 4.250545 4.942617 16 H 2.714456 2.146075 3.435337 4.615742 4.852773 17 S 3.905287 2.767155 2.766097 3.903657 4.722018 18 O 3.957035 3.248898 3.247280 3.954255 4.527740 19 O 5.130367 3.881514 3.880618 5.128881 6.056936 6 7 8 9 10 6 C 0.000000 7 H 2.136314 0.000000 8 H 3.437096 5.006536 0.000000 9 H 2.180520 4.307892 2.494670 0.000000 10 H 1.089534 2.494671 4.307891 2.463688 0.000000 11 C 4.216071 4.621186 2.684126 4.600910 5.303953 12 H 4.942632 4.961493 3.695386 5.560555 6.026059 13 H 4.852789 5.555186 2.485683 4.778366 5.914254 14 C 3.698857 2.684007 4.621152 5.303867 4.600795 15 H 4.610955 3.695755 4.961201 6.026045 5.560788 16 H 4.051011 2.485679 5.555171 5.914235 4.778352 17 S 4.722708 4.404071 4.401487 5.689786 5.690775 18 O 4.528990 4.452022 4.447595 5.361840 5.363656 19 O 6.057579 5.515351 5.512886 7.036113 7.037067 11 12 13 14 15 11 C 0.000000 12 H 1.085896 0.000000 13 H 1.084060 1.796737 0.000000 14 C 2.826502 2.714305 3.887090 0.000000 15 H 2.713555 2.188684 3.743687 1.085828 0.000000 16 H 3.887055 3.744460 4.929835 1.084022 1.796722 17 S 2.365670 2.479455 2.964716 2.368382 2.479720 18 O 3.211703 3.677772 3.598524 3.215105 3.678512 19 O 3.101897 2.739069 3.573019 3.104422 2.739460 16 17 18 19 16 H 0.000000 17 S 2.968434 0.000000 18 O 3.603827 1.424074 0.000000 19 O 3.576720 1.425829 2.566939 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.803666 1.413293 -0.056135 2 6 0 0.657251 0.731405 -0.643400 3 6 0 0.656276 -0.728206 -0.645922 4 6 0 1.801567 -1.413747 -0.060869 5 6 0 2.853564 -0.725876 0.444825 6 6 0 2.854638 0.722182 0.447229 7 1 0 1.786621 2.503050 -0.054456 8 1 0 1.782882 -2.503478 -0.062749 9 1 0 3.720256 -1.235037 0.865160 10 1 0 3.722102 1.228648 0.869228 11 6 0 -0.485823 -1.410211 -0.991338 12 1 0 -1.176420 -1.089800 -1.765665 13 1 0 -0.603379 -2.462202 -0.757499 14 6 0 -0.483634 1.416286 -0.986543 15 1 0 -1.175805 1.098879 -1.760606 16 1 0 -0.599721 2.467625 -0.749236 17 16 0 -1.811795 -0.000509 0.369153 18 8 0 -1.424742 -0.004730 1.739613 19 8 0 -3.126864 0.000943 -0.181826 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0068491 0.7006757 0.6540844 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 337.6927881906 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 0.000465 0.000004 Ang= 0.05 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) = 0.400230542260E-02 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164040 0.000009826 -0.000082167 2 6 0.000303070 -0.000115604 0.000133825 3 6 0.000275313 0.000098089 0.000136832 4 6 -0.000163087 -0.000005517 -0.000078047 5 6 0.000097300 0.000158144 0.000040448 6 6 0.000096631 -0.000160029 0.000035132 7 1 -0.000000174 -0.000000173 -0.000000525 8 1 0.000000068 0.000000048 -0.000001428 9 1 -0.000003393 0.000001795 0.000005959 10 1 -0.000003598 -0.000001902 0.000006038 11 6 -0.000349155 -0.000044830 0.000066005 12 1 -0.000006010 0.000028088 0.000005467 13 1 0.000011010 -0.000023241 -0.000069448 14 6 -0.000399626 0.000012462 0.000097056 15 1 -0.000001841 -0.000013558 -0.000011007 16 1 0.000005876 0.000024576 -0.000063902 17 16 0.000225796 0.000021518 -0.000122974 18 8 0.000007811 0.000007556 -0.000074868 19 8 0.000068050 0.000002753 -0.000022397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399626 RMS 0.000114899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272749 RMS 0.000054584 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 --- -0.04504 0.00587 0.00658 0.00724 0.00878 Eigenvalues --- 0.00929 0.01165 0.01679 0.01779 0.01950 Eigenvalues --- 0.02183 0.02400 0.02482 0.02559 0.02878 Eigenvalues --- 0.03021 0.03660 0.03928 0.04373 0.04429 Eigenvalues --- 0.04981 0.05170 0.05296 0.05849 0.10149 Eigenvalues --- 0.10944 0.11053 0.11053 0.13121 0.13180 Eigenvalues --- 0.14931 0.15199 0.16070 0.25654 0.25716 Eigenvalues --- 0.26177 0.26240 0.26839 0.27343 0.27715 Eigenvalues --- 0.28037 0.31802 0.34032 0.40150 0.44865 Eigenvalues --- 0.49528 0.51806 0.52688 0.55779 0.61311 Eigenvalues --- 0.69313 Eigenvectors required to have negative eigenvalues: R15 R18 D23 D16 D26 1 0.57637 0.57603 -0.22826 0.22482 -0.19601 D13 A31 R7 R5 R4 1 0.19170 -0.12188 -0.11257 -0.11087 0.10037 RFO step: Lambda0=2.134771815D-06 Lambda=-4.42376774D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226333 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75415 -0.00009 0.00000 -0.00049 -0.00049 2.75367 R2 2.56025 0.00011 0.00000 0.00031 0.00031 2.56056 R3 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R4 2.75827 -0.00004 0.00000 0.00039 0.00039 2.75866 R5 2.59686 0.00027 0.00000 0.00053 0.00053 2.59739 R6 2.75404 -0.00009 0.00000 -0.00030 -0.00030 2.75375 R7 2.59714 0.00025 0.00000 0.00002 0.00002 2.59717 R8 2.56027 0.00011 0.00000 0.00027 0.00027 2.56054 R9 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R10 2.73644 -0.00011 0.00000 -0.00030 -0.00030 2.73614 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05205 0.00001 0.00000 -0.00002 -0.00002 2.05203 R14 2.04858 0.00001 0.00000 -0.00018 -0.00018 2.04839 R15 4.47047 -0.00017 0.00000 0.00518 0.00518 4.47565 R16 2.05192 0.00001 0.00000 0.00021 0.00021 2.05213 R17 2.04850 0.00001 0.00000 -0.00003 -0.00003 2.04848 R18 4.47559 -0.00022 0.00000 -0.00281 -0.00281 4.47278 R19 2.69111 -0.00007 0.00000 -0.00036 -0.00036 2.69075 R20 2.69443 -0.00005 0.00000 -0.00025 -0.00025 2.69417 A1 2.11908 0.00000 0.00000 -0.00012 -0.00012 2.11896 A2 2.04444 0.00000 0.00000 0.00019 0.00019 2.04463 A3 2.11953 0.00000 0.00000 -0.00007 -0.00007 2.11946 A4 2.05906 0.00002 0.00000 0.00014 0.00014 2.05920 A5 2.11821 0.00001 0.00000 0.00051 0.00051 2.11872 A6 2.09139 -0.00003 0.00000 -0.00046 -0.00047 2.09093 A7 2.05915 0.00001 0.00000 -0.00004 -0.00004 2.05911 A8 2.09120 -0.00002 0.00000 -0.00014 -0.00014 2.09106 A9 2.11826 0.00001 0.00000 0.00045 0.00045 2.11871 A10 2.11907 0.00000 0.00000 -0.00009 -0.00009 2.11898 A11 2.04447 0.00000 0.00000 0.00013 0.00013 2.04460 A12 2.11952 0.00000 0.00000 -0.00004 -0.00004 2.11947 A13 2.10471 -0.00001 0.00000 0.00008 0.00008 2.10479 A14 2.12280 0.00001 0.00000 -0.00013 -0.00013 2.12267 A15 2.05566 0.00001 0.00000 0.00005 0.00005 2.05571 A16 2.10472 -0.00001 0.00000 0.00005 0.00005 2.10477 A17 2.12280 0.00001 0.00000 -0.00012 -0.00012 2.12268 A18 2.05565 0.00001 0.00000 0.00007 0.00007 2.05572 A19 2.16674 0.00000 0.00000 0.00020 0.00019 2.16694 A20 2.11468 0.00000 0.00000 0.00070 0.00070 2.11538 A21 1.59634 -0.00005 0.00000 -0.00254 -0.00254 1.59380 A22 1.95108 0.00000 0.00000 -0.00019 -0.00019 1.95089 A23 1.44828 0.00000 0.00000 -0.00324 -0.00324 1.44505 A24 1.97516 0.00007 0.00000 0.00390 0.00390 1.97906 A25 2.16705 0.00000 0.00000 -0.00021 -0.00021 2.16685 A26 2.11484 0.00000 0.00000 0.00036 0.00036 2.11520 A27 1.59530 -0.00004 0.00000 -0.00088 -0.00089 1.59441 A28 1.95120 -0.00001 0.00000 -0.00046 -0.00046 1.95075 A29 1.44619 0.00001 0.00000 -0.00021 -0.00021 1.44598 A30 1.97666 0.00005 0.00000 0.00203 0.00203 1.97869 A31 1.27966 0.00010 0.00000 -0.00059 -0.00059 1.27907 A32 1.98159 0.00000 0.00000 0.00107 0.00107 1.98266 A33 1.87061 -0.00007 0.00000 -0.00184 -0.00184 1.86877 A34 1.98255 0.00000 0.00000 0.00023 0.00023 1.98278 A35 1.87069 -0.00007 0.00000 -0.00199 -0.00199 1.86870 A36 2.24281 0.00005 0.00000 0.00181 0.00181 2.24462 D1 0.02555 0.00000 0.00000 -0.00040 -0.00040 0.02515 D2 2.98449 0.00000 0.00000 0.00072 0.00072 2.98521 D3 -3.13344 0.00000 0.00000 0.00009 0.00009 -3.13335 D4 -0.17450 0.00000 0.00000 0.00121 0.00121 -0.17330 D5 -0.02633 0.00000 0.00000 0.00051 0.00051 -0.02581 D6 3.12024 0.00001 0.00000 0.00068 0.00068 3.12092 D7 3.13341 0.00000 0.00000 0.00000 0.00000 3.13342 D8 -0.00320 0.00000 0.00000 0.00017 0.00017 -0.00304 D9 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D10 2.96170 0.00001 0.00000 0.00156 0.00156 2.96325 D11 -2.96166 -0.00001 0.00000 -0.00138 -0.00138 -2.96304 D12 -0.00014 0.00000 0.00000 0.00035 0.00036 0.00021 D13 2.68183 0.00000 0.00000 0.00232 0.00232 2.68415 D14 -0.09723 0.00002 0.00000 0.00348 0.00348 -0.09375 D15 -2.16458 -0.00001 0.00000 0.00148 0.00148 -2.16309 D16 -0.64575 0.00001 0.00000 0.00353 0.00353 -0.64222 D17 2.85838 0.00003 0.00000 0.00468 0.00468 2.86306 D18 0.79103 -0.00001 0.00000 0.00268 0.00269 0.79371 D19 -0.02582 0.00000 0.00000 0.00066 0.00066 -0.02516 D20 3.13316 0.00000 0.00000 0.00024 0.00024 3.13340 D21 -2.98440 0.00000 0.00000 -0.00104 -0.00104 -2.98543 D22 0.17458 0.00000 0.00000 -0.00146 -0.00146 0.17312 D23 0.64801 -0.00002 0.00000 -0.00693 -0.00693 0.64107 D24 -2.85823 -0.00003 0.00000 -0.00451 -0.00451 -2.86274 D25 -0.79203 0.00002 0.00000 -0.00128 -0.00127 -0.79331 D26 -2.67990 -0.00001 0.00000 -0.00519 -0.00519 -2.68510 D27 0.09705 -0.00002 0.00000 -0.00277 -0.00277 0.09428 D28 2.16324 0.00002 0.00000 0.00046 0.00047 2.16370 D29 0.02638 0.00000 0.00000 -0.00057 -0.00057 0.02580 D30 -3.12019 -0.00001 0.00000 -0.00071 -0.00071 -3.12090 D31 -3.13334 0.00000 0.00000 -0.00013 -0.00013 -3.13348 D32 0.00327 0.00000 0.00000 -0.00027 -0.00027 0.00300 D33 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D34 3.13683 0.00000 0.00000 -0.00018 -0.00018 3.13665 D35 -3.13677 0.00000 0.00000 0.00010 0.00011 -3.13667 D36 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D37 0.87791 0.00005 0.00000 0.00233 0.00233 0.88024 D38 -1.02410 0.00001 0.00000 0.00246 0.00247 -1.02164 D39 2.68095 0.00001 0.00000 0.00048 0.00048 2.68144 D40 -1.29038 0.00004 0.00000 0.00162 0.00162 -1.28876 D41 3.09079 0.00000 0.00000 0.00176 0.00175 3.09255 D42 0.51266 0.00000 0.00000 -0.00023 -0.00023 0.51243 D43 3.06005 0.00004 0.00000 0.00305 0.00305 3.06310 D44 1.15804 0.00001 0.00000 0.00318 0.00318 1.16122 D45 -1.42009 0.00001 0.00000 0.00120 0.00120 -1.41889 D46 -0.87792 -0.00004 0.00000 -0.00227 -0.00227 -0.88018 D47 1.02287 -0.00001 0.00000 -0.00134 -0.00134 1.02153 D48 -2.68085 -0.00001 0.00000 -0.00062 -0.00062 -2.68147 D49 1.29094 -0.00003 0.00000 -0.00235 -0.00235 1.28859 D50 -3.09146 0.00000 0.00000 -0.00142 -0.00142 -3.09288 D51 -0.51200 0.00000 0.00000 -0.00070 -0.00070 -0.51270 D52 -3.06018 -0.00004 0.00000 -0.00288 -0.00287 -3.06306 D53 -1.15939 0.00000 0.00000 -0.00195 -0.00195 -1.16134 D54 1.42007 -0.00001 0.00000 -0.00123 -0.00123 1.41884 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.011800 0.001800 NO RMS Displacement 0.002264 0.001200 NO Predicted change in Energy=-1.144580D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825045 1.408581 -0.032427 2 6 0 0.673603 0.739435 -0.623860 3 6 0 0.666616 -0.720191 -0.646474 4 6 0 1.811596 -1.418239 -0.076177 5 6 0 2.868371 -0.741442 0.434850 6 6 0 2.875270 0.706272 0.457256 7 1 0 1.812498 2.498267 -0.015571 8 1 0 1.788696 -2.507754 -0.093099 9 1 0 3.734564 -1.259852 0.844785 10 1 0 3.746286 1.203479 0.882926 11 6 0 -0.479326 -1.392554 -0.998058 12 1 0 -1.173996 -1.055545 -1.761608 13 1 0 -0.599683 -2.448023 -0.782474 14 6 0 -0.466057 1.433207 -0.954092 15 1 0 -1.163373 1.127012 -1.728209 16 1 0 -0.576134 2.482706 -0.706083 17 16 0 -1.791734 0.006522 0.391025 18 8 0 -1.397050 -0.016442 1.758922 19 8 0 -3.108752 0.021503 -0.154728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457178 0.000000 3 C 2.500136 1.459818 0.000000 4 C 2.827190 2.500109 1.457219 0.000000 5 C 2.435052 2.851468 2.453046 1.354982 0.000000 6 C 1.354991 2.453008 2.851520 2.435056 1.447904 7 H 1.089889 2.181877 3.474127 3.916975 3.437072 8 H 3.916974 3.474101 2.181896 1.089888 2.136419 9 H 3.396513 3.939994 3.453606 2.138005 1.089535 10 H 2.138014 3.453566 3.940043 3.396514 2.180419 11 C 3.753522 2.452478 1.374361 2.469584 3.699222 12 H 4.249262 2.816034 2.178036 3.447605 4.611271 13 H 4.616846 3.436031 2.146489 2.715433 4.052368 14 C 2.469660 1.374481 2.452488 3.753556 4.216238 15 H 3.447550 2.178138 2.816233 4.249465 4.942156 16 H 2.715367 2.146531 3.436063 4.616861 4.854016 17 S 3.902073 2.764967 2.765502 3.902846 4.719952 18 O 3.952407 3.246013 3.246523 3.953230 4.524666 19 O 5.126528 3.878365 3.878831 5.127265 6.054394 6 7 8 9 10 6 C 0.000000 7 H 2.136421 0.000000 8 H 3.437077 5.006678 0.000000 9 H 2.180414 4.307900 2.494653 0.000000 10 H 1.089532 2.494656 4.307904 2.463654 0.000000 11 C 4.216198 4.621280 2.684501 4.601147 5.304082 12 H 4.942055 4.959574 3.697347 5.561384 6.025440 13 H 4.854050 5.556307 2.486595 4.779688 5.915612 14 C 3.699297 2.684584 4.621298 5.304125 4.601222 15 H 4.611281 3.697199 4.959821 6.025546 5.561351 16 H 4.052316 2.486486 5.556335 5.915577 4.779611 17 S 4.719636 4.400523 4.401754 5.687669 5.687209 18 O 4.524308 4.446773 4.448100 5.358654 5.358123 19 O 6.054085 5.511118 5.512344 7.033624 7.033160 11 12 13 14 15 11 C 0.000000 12 H 1.085887 0.000000 13 H 1.083963 1.796534 0.000000 14 C 2.826134 2.710562 3.887320 0.000000 15 H 2.710951 2.182839 3.740727 1.085939 0.000000 16 H 3.887449 3.740427 4.931377 1.084008 1.796524 17 S 2.368413 2.478592 2.970333 2.366894 2.478202 18 O 3.215095 3.677447 3.606532 3.213825 3.677251 19 O 3.102361 2.735942 3.576039 3.100923 2.735414 16 17 18 19 16 H 0.000000 17 S 2.968639 0.000000 18 O 3.604982 1.423884 0.000000 19 O 3.574306 1.425695 2.567765 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801038 1.413731 -0.059755 2 6 0 0.655568 0.729309 -0.645272 3 6 0 0.656008 -0.730509 -0.644410 4 6 0 1.801973 -1.413459 -0.058037 5 6 0 2.853091 -0.723162 0.446557 6 6 0 2.852624 0.724742 0.445678 7 1 0 1.782948 2.503469 -0.060501 8 1 0 1.784617 -2.503208 -0.057511 9 1 0 3.720075 -1.230496 0.868501 10 1 0 3.719263 1.233157 0.867021 11 6 0 -0.484995 -1.414264 -0.990037 12 1 0 -1.178002 -1.093117 -1.761890 13 1 0 -0.600993 -2.466728 -0.758004 14 6 0 -0.486105 1.411870 -0.991522 15 1 0 -1.178483 1.089721 -1.763594 16 1 0 -0.602533 2.464648 -0.760920 17 16 0 -1.810474 0.000271 0.370691 18 8 0 -1.421666 0.001315 1.740461 19 8 0 -3.125150 -0.000230 -0.180881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054264 0.7012293 0.6547378 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 337.7226462857 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001424 -0.000169 -0.000232 Ang= 0.17 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) = 0.400206250407E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055335 -0.000008020 0.000052752 2 6 -0.000128221 0.000051077 -0.000097975 3 6 -0.000069484 -0.000023509 -0.000081196 4 6 0.000052382 0.000006105 0.000047077 5 6 -0.000038150 -0.000061275 -0.000019384 6 6 -0.000041689 0.000061912 -0.000016827 7 1 0.000002514 -0.000000217 -0.000003909 8 1 0.000001912 0.000000156 -0.000002183 9 1 0.000001110 -0.000000921 -0.000003076 10 1 0.000002146 0.000001252 -0.000003957 11 6 0.000046840 0.000072643 0.000058062 12 1 0.000023148 -0.000028938 -0.000038016 13 1 -0.000001727 0.000000753 0.000026064 14 6 0.000120915 -0.000055302 0.000029997 15 1 0.000031394 0.000021919 -0.000026257 16 1 -0.000007633 -0.000016731 0.000035187 17 16 -0.000008824 -0.000027467 -0.000011311 18 8 -0.000008457 0.000004720 0.000032429 19 8 -0.000033510 0.000001842 0.000022524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128221 RMS 0.000042597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135310 RMS 0.000021859 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05243 0.00598 0.00613 0.00732 0.00880 Eigenvalues --- 0.00940 0.01165 0.01705 0.01949 0.02134 Eigenvalues --- 0.02210 0.02405 0.02489 0.02576 0.02879 Eigenvalues --- 0.03021 0.03716 0.03929 0.04379 0.04442 Eigenvalues --- 0.05030 0.05173 0.05280 0.06058 0.10149 Eigenvalues --- 0.10944 0.11053 0.11053 0.13108 0.13171 Eigenvalues --- 0.14931 0.15200 0.16071 0.25654 0.25716 Eigenvalues --- 0.26177 0.26240 0.26826 0.27343 0.27715 Eigenvalues --- 0.28037 0.31748 0.33971 0.40155 0.44865 Eigenvalues --- 0.49529 0.51799 0.52697 0.55729 0.61311 Eigenvalues --- 0.69319 Eigenvectors required to have negative eigenvalues: R15 R18 D23 D16 D26 1 0.57585 0.56908 -0.22523 0.21623 -0.20937 D13 A31 R5 R7 R4 1 0.20058 -0.12536 -0.12455 -0.12278 0.10282 RFO step: Lambda0=3.253071106D-08 Lambda=-7.48717575D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065332 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75367 0.00003 0.00000 0.00025 0.00025 2.75392 R2 2.56056 -0.00005 0.00000 -0.00017 -0.00017 2.56039 R3 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75866 0.00000 0.00000 0.00003 0.00003 2.75868 R5 2.59739 -0.00014 0.00000 -0.00038 -0.00038 2.59701 R6 2.75375 0.00003 0.00000 0.00017 0.00017 2.75391 R7 2.59717 -0.00008 0.00000 -0.00013 -0.00013 2.59704 R8 2.56054 -0.00005 0.00000 -0.00015 -0.00015 2.56040 R9 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R10 2.73614 0.00004 0.00000 0.00017 0.00017 2.73631 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00001 0.00001 2.05892 R13 2.05203 0.00000 0.00000 0.00002 0.00002 2.05205 R14 2.04839 0.00000 0.00000 0.00009 0.00009 2.04848 R15 4.47565 0.00001 0.00000 -0.00124 -0.00124 4.47441 R16 2.05213 -0.00001 0.00000 -0.00009 -0.00009 2.05203 R17 2.04848 -0.00001 0.00000 -0.00001 -0.00001 2.04847 R18 4.47278 0.00005 0.00000 0.00186 0.00186 4.47464 R19 2.69075 0.00003 0.00000 0.00013 0.00013 2.69088 R20 2.69417 0.00002 0.00000 0.00006 0.00006 2.69423 A1 2.11896 0.00000 0.00000 0.00007 0.00007 2.11904 A2 2.04463 0.00000 0.00000 -0.00011 -0.00011 2.04452 A3 2.11946 0.00000 0.00000 0.00003 0.00003 2.11950 A4 2.05920 -0.00001 0.00000 -0.00010 -0.00010 2.05910 A5 2.11872 -0.00001 0.00000 -0.00018 -0.00018 2.11854 A6 2.09093 0.00002 0.00000 0.00016 0.00016 2.09108 A7 2.05911 0.00000 0.00000 -0.00001 -0.00001 2.05910 A8 2.09106 0.00001 0.00000 0.00002 0.00002 2.09108 A9 2.11871 -0.00001 0.00000 -0.00017 -0.00017 2.11854 A10 2.11898 0.00000 0.00000 0.00006 0.00006 2.11904 A11 2.04460 0.00000 0.00000 -0.00008 -0.00008 2.04452 A12 2.11947 0.00000 0.00000 0.00002 0.00002 2.11950 A13 2.10479 0.00000 0.00000 -0.00002 -0.00002 2.10477 A14 2.12267 0.00000 0.00000 0.00007 0.00007 2.12274 A15 2.05571 0.00000 0.00000 -0.00004 -0.00004 2.05567 A16 2.10477 0.00001 0.00000 0.00000 0.00000 2.10477 A17 2.12268 0.00000 0.00000 0.00006 0.00006 2.12274 A18 2.05572 0.00000 0.00000 -0.00005 -0.00005 2.05567 A19 2.16694 0.00000 0.00000 -0.00007 -0.00007 2.16686 A20 2.11538 0.00000 0.00000 -0.00015 -0.00015 2.11523 A21 1.59380 0.00001 0.00000 0.00065 0.00065 1.59445 A22 1.95089 0.00000 0.00000 -0.00002 -0.00002 1.95087 A23 1.44505 0.00003 0.00000 0.00130 0.00130 1.44635 A24 1.97906 -0.00002 0.00000 -0.00128 -0.00128 1.97779 A25 2.16685 0.00000 0.00000 0.00002 0.00002 2.16687 A26 2.11520 0.00000 0.00000 0.00002 0.00002 2.11523 A27 1.59441 0.00001 0.00000 0.00001 0.00001 1.59443 A28 1.95075 0.00000 0.00000 0.00014 0.00014 1.95088 A29 1.44598 0.00002 0.00000 0.00032 0.00032 1.44630 A30 1.97869 -0.00003 0.00000 -0.00087 -0.00087 1.97782 A31 1.27907 -0.00003 0.00000 -0.00006 -0.00006 1.27901 A32 1.98266 0.00000 0.00000 -0.00046 -0.00046 1.98220 A33 1.86877 0.00003 0.00000 0.00089 0.00089 1.86967 A34 1.98278 -0.00001 0.00000 -0.00048 -0.00048 1.98230 A35 1.86870 0.00003 0.00000 0.00102 0.00102 1.86973 A36 2.24462 -0.00003 0.00000 -0.00059 -0.00059 2.24402 D1 0.02515 0.00001 0.00000 0.00017 0.00017 0.02533 D2 2.98521 0.00000 0.00000 -0.00064 -0.00064 2.98457 D3 -3.13335 0.00000 0.00000 -0.00010 -0.00010 -3.13345 D4 -0.17330 -0.00001 0.00000 -0.00091 -0.00091 -0.17421 D5 -0.02581 -0.00001 0.00000 -0.00020 -0.00020 -0.02601 D6 3.12092 -0.00001 0.00000 -0.00025 -0.00025 3.12067 D7 3.13342 0.00000 0.00000 0.00009 0.00009 3.13350 D8 -0.00304 0.00000 0.00000 0.00004 0.00004 -0.00300 D9 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D10 2.96325 -0.00002 0.00000 -0.00100 -0.00100 2.96226 D11 -2.96304 0.00001 0.00000 0.00087 0.00087 -2.96217 D12 0.00021 0.00000 0.00000 -0.00016 -0.00016 0.00005 D13 2.68415 -0.00002 0.00000 -0.00009 -0.00009 2.68407 D14 -0.09375 -0.00001 0.00000 -0.00075 -0.00075 -0.09450 D15 -2.16309 0.00002 0.00000 0.00030 0.00030 -2.16279 D16 -0.64222 -0.00004 0.00000 -0.00094 -0.00094 -0.64316 D17 2.86306 -0.00003 0.00000 -0.00160 -0.00160 2.86146 D18 0.79371 0.00000 0.00000 -0.00055 -0.00055 0.79317 D19 -0.02516 -0.00001 0.00000 -0.00023 -0.00023 -0.02539 D20 3.13340 0.00000 0.00000 -0.00002 -0.00002 3.13338 D21 -2.98543 0.00001 0.00000 0.00080 0.00080 -2.98463 D22 0.17312 0.00001 0.00000 0.00102 0.00102 0.17414 D23 0.64107 0.00004 0.00000 0.00206 0.00206 0.64313 D24 -2.86274 0.00002 0.00000 0.00119 0.00119 -2.86154 D25 -0.79331 -0.00001 0.00000 0.00003 0.00003 -0.79328 D26 -2.68510 0.00002 0.00000 0.00101 0.00101 -2.68409 D27 0.09428 0.00000 0.00000 0.00014 0.00014 0.09442 D28 2.16370 -0.00002 0.00000 -0.00102 -0.00102 2.16269 D29 0.02580 0.00001 0.00000 0.00021 0.00021 0.02601 D30 -3.12090 0.00001 0.00000 0.00022 0.00022 -3.12067 D31 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13349 D32 0.00300 0.00000 0.00000 0.00000 0.00000 0.00300 D33 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D34 3.13665 0.00000 0.00000 0.00006 0.00006 3.13671 D35 -3.13667 0.00000 0.00000 0.00000 0.00000 -3.13667 D36 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D37 0.88024 -0.00002 0.00000 -0.00045 -0.00045 0.87979 D38 -1.02164 0.00000 0.00000 0.00002 0.00002 -1.02162 D39 2.68144 0.00000 0.00000 0.00042 0.00042 2.68186 D40 -1.28876 -0.00001 0.00000 -0.00022 -0.00022 -1.28898 D41 3.09255 0.00000 0.00000 0.00025 0.00025 3.09280 D42 0.51243 0.00001 0.00000 0.00066 0.00066 0.51309 D43 3.06310 -0.00002 0.00000 -0.00070 -0.00070 3.06240 D44 1.16122 -0.00001 0.00000 -0.00023 -0.00023 1.16100 D45 -1.41889 0.00000 0.00000 0.00018 0.00018 -1.41871 D46 -0.88018 0.00001 0.00000 0.00041 0.00041 -0.87977 D47 1.02153 0.00001 0.00000 -0.00004 -0.00004 1.02150 D48 -2.68147 0.00000 0.00000 -0.00029 -0.00029 -2.68177 D49 1.28859 0.00000 0.00000 0.00041 0.00041 1.28900 D50 -3.09288 0.00000 0.00000 -0.00003 -0.00003 -3.09291 D51 -0.51270 -0.00001 0.00000 -0.00029 -0.00029 -0.51299 D52 -3.06306 0.00001 0.00000 0.00067 0.00067 -3.06239 D53 -1.16134 0.00001 0.00000 0.00022 0.00022 -1.16112 D54 1.41884 0.00000 0.00000 -0.00004 -0.00004 1.41880 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002458 0.001800 NO RMS Displacement 0.000653 0.001200 YES Predicted change in Energy=-3.580904D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825227 1.408678 -0.032698 2 6 0 0.673812 0.739656 -0.624653 3 6 0 0.666696 -0.719987 -0.647126 4 6 0 1.811412 -1.418117 -0.076173 5 6 0 2.868092 -0.741469 0.435039 6 6 0 2.875170 0.706337 0.457297 7 1 0 1.812814 2.498372 -0.016050 8 1 0 1.788340 -2.507634 -0.093020 9 1 0 3.734134 -1.259905 0.845257 10 1 0 3.746188 1.203426 0.883108 11 6 0 -0.479427 -1.392282 -0.997987 12 1 0 -1.173514 -1.056186 -1.762483 13 1 0 -0.600034 -2.447517 -0.781173 14 6 0 -0.465649 1.433572 -0.954422 15 1 0 -1.162888 1.127977 -1.728777 16 1 0 -0.576010 2.482735 -0.705134 17 16 0 -1.791889 0.005902 0.390824 18 8 0 -1.396512 -0.017250 1.758591 19 8 0 -3.109527 0.020633 -0.153515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457312 0.000000 3 C 2.500186 1.459833 0.000000 4 C 2.827164 2.500190 1.457309 0.000000 5 C 2.435052 2.851586 2.453098 1.354903 0.000000 6 C 1.354902 2.453101 2.851580 2.435051 1.447994 7 H 1.089891 2.181927 3.474143 3.916950 3.437100 8 H 3.916951 3.474147 2.181926 1.089891 2.136364 9 H 3.396479 3.940108 3.453679 2.137972 1.089534 10 H 2.137971 3.453683 3.940102 3.396479 2.180467 11 C 3.753477 2.452447 1.374293 2.469484 3.699054 12 H 4.249724 2.816437 2.177940 3.447378 4.611152 13 H 4.616530 3.435877 2.146377 2.715099 4.051872 14 C 2.469475 1.374277 2.452437 3.753459 4.216068 15 H 3.447362 2.177923 2.816437 4.249724 4.942239 16 H 2.715088 2.146359 3.435856 4.616495 4.853588 17 S 3.902650 2.765731 2.765663 3.902524 4.719739 18 O 3.952416 3.246382 3.246250 3.952160 4.523619 19 O 5.127676 3.879770 3.879694 5.127536 6.054677 6 7 8 9 10 6 C 0.000000 7 H 2.136363 0.000000 8 H 3.437100 5.006657 0.000000 9 H 2.180468 4.307896 2.494656 0.000000 10 H 1.089534 2.494655 4.307896 2.463652 0.000000 11 C 4.216085 4.621229 2.684351 4.600997 5.303965 12 H 4.942241 4.960147 3.696807 5.561188 6.025651 13 H 4.853622 5.555993 2.486262 4.779195 5.915139 14 C 3.699039 2.684349 4.621210 5.303946 4.600984 15 H 4.611140 3.696784 4.960153 6.025650 5.561175 16 H 4.051849 2.486274 5.555953 5.915100 4.779177 17 S 4.719795 4.401345 4.401136 5.687329 5.687416 18 O 4.523739 4.447188 4.446769 5.357416 5.357600 19 O 6.054740 5.512488 5.512249 7.033706 7.033805 11 12 13 14 15 11 C 0.000000 12 H 1.085896 0.000000 13 H 1.084009 1.796566 0.000000 14 C 2.826223 2.711628 3.887277 0.000000 15 H 2.711619 2.184449 3.741513 1.085889 0.000000 16 H 3.887267 3.741518 4.930897 1.084005 1.796563 17 S 2.367757 2.479345 2.968730 2.367877 2.479396 18 O 3.214106 3.677917 3.604300 3.214317 3.678024 19 O 3.102723 2.737967 3.575370 3.102893 2.738077 16 17 18 19 16 H 0.000000 17 S 2.968870 0.000000 18 O 3.604593 1.423954 0.000000 19 O 3.575604 1.425725 2.567490 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801630 1.413563 -0.058670 2 6 0 0.656054 0.730037 -0.645361 3 6 0 0.655980 -0.729796 -0.645549 4 6 0 1.801452 -1.413600 -0.058989 5 6 0 2.852618 -0.724138 0.446438 6 6 0 2.852712 0.723855 0.446593 7 1 0 1.783962 2.503311 -0.058736 8 1 0 1.783636 -2.503346 -0.059279 9 1 0 3.719283 -1.232070 0.868318 10 1 0 3.719453 1.231582 0.868563 11 6 0 -0.485361 -1.412888 -0.991103 12 1 0 -1.177631 -1.091853 -1.763676 13 1 0 -0.601911 -2.465260 -0.758714 14 6 0 -0.485215 1.413335 -0.990680 15 1 0 -1.177542 1.092596 -1.763316 16 1 0 -0.601672 2.465637 -0.757944 17 16 0 -1.810621 -0.000013 0.370418 18 8 0 -1.421227 -0.000376 1.740095 19 8 0 -3.125880 0.000052 -0.179842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053551 0.7011860 0.6546993 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 337.7171490153 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000446 0.000006 0.000086 Ang= -0.05 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) = 0.400174253423E-02 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016276 0.000003504 -0.000018119 2 6 0.000036326 -0.000023287 0.000026387 3 6 0.000025422 0.000014169 0.000019472 4 6 -0.000015793 -0.000002683 -0.000019015 5 6 0.000011366 0.000018713 0.000005882 6 6 0.000012087 -0.000018804 0.000004760 7 1 -0.000000595 -0.000000042 0.000001150 8 1 -0.000000456 0.000000021 0.000000673 9 1 -0.000000233 0.000000111 0.000000447 10 1 -0.000000445 -0.000000182 0.000000585 11 6 -0.000033465 -0.000008973 -0.000000431 12 1 0.000002433 -0.000001294 -0.000002850 13 1 0.000002243 0.000001274 0.000002243 14 6 -0.000042852 0.000014941 -0.000002530 15 1 -0.000001137 0.000000001 -0.000002423 16 1 0.000001864 0.000001021 0.000001318 17 16 0.000014308 -0.000001397 -0.000008211 18 8 -0.000001690 0.000001570 -0.000004178 19 8 0.000006893 0.000001335 -0.000005160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042852 RMS 0.000013064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038395 RMS 0.000005863 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04924 0.00535 0.00658 0.00720 0.00881 Eigenvalues --- 0.00949 0.01165 0.01742 0.01948 0.02157 Eigenvalues --- 0.02258 0.02419 0.02506 0.02561 0.02879 Eigenvalues --- 0.03022 0.03771 0.03925 0.04381 0.04446 Eigenvalues --- 0.05047 0.05174 0.05270 0.06169 0.10159 Eigenvalues --- 0.10944 0.11053 0.11054 0.13091 0.13165 Eigenvalues --- 0.14931 0.15200 0.16070 0.25654 0.25717 Eigenvalues --- 0.26177 0.26240 0.26849 0.27343 0.27716 Eigenvalues --- 0.28037 0.31801 0.34054 0.40149 0.44866 Eigenvalues --- 0.49529 0.51806 0.52684 0.55780 0.61311 Eigenvalues --- 0.69309 Eigenvectors required to have negative eigenvalues: R15 R18 D23 D16 D26 1 0.59212 0.53512 -0.24911 0.22314 -0.21656 D13 A31 R7 R5 A23 1 0.19377 -0.12289 -0.11937 -0.11634 -0.10814 RFO step: Lambda0=1.753099659D-08 Lambda=-2.73769127D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021015 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75392 -0.00001 0.00000 -0.00002 -0.00002 2.75391 R2 2.56039 0.00001 0.00000 0.00002 0.00002 2.56042 R3 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75868 -0.00001 0.00000 0.00002 0.00002 2.75870 R5 2.59701 0.00004 0.00000 0.00002 0.00002 2.59703 R6 2.75391 -0.00001 0.00000 -0.00001 -0.00001 2.75390 R7 2.59704 0.00003 0.00000 0.00000 0.00000 2.59704 R8 2.56040 0.00001 0.00000 0.00002 0.00002 2.56042 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73631 -0.00001 0.00000 -0.00002 -0.00002 2.73629 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05203 R14 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R15 4.47441 -0.00001 0.00000 0.00037 0.00037 4.47479 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.47464 -0.00001 0.00000 0.00026 0.00026 4.47490 R19 2.69088 0.00000 0.00000 -0.00004 -0.00004 2.69085 R20 2.69423 0.00000 0.00000 -0.00002 -0.00002 2.69421 A1 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A2 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A3 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.11854 0.00000 0.00000 -0.00003 -0.00003 2.11851 A6 2.09108 0.00000 0.00000 0.00007 0.00007 2.09115 A7 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A8 2.09108 0.00000 0.00000 0.00007 0.00007 2.09115 A9 2.11854 0.00000 0.00000 -0.00003 -0.00003 2.11851 A10 2.11904 0.00000 0.00000 0.00001 0.00001 2.11904 A11 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A12 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11948 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A15 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10476 A17 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A18 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A19 2.16686 0.00000 0.00000 0.00004 0.00004 2.16690 A20 2.11523 0.00000 0.00000 -0.00003 -0.00003 2.11520 A21 1.59445 0.00000 0.00000 -0.00003 -0.00003 1.59442 A22 1.95087 0.00000 0.00000 0.00004 0.00004 1.95092 A23 1.44635 0.00000 0.00000 -0.00019 -0.00019 1.44615 A24 1.97779 0.00000 0.00000 0.00009 0.00009 1.97788 A25 2.16687 0.00000 0.00000 0.00004 0.00004 2.16691 A26 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11520 A27 1.59443 0.00000 0.00000 -0.00003 -0.00003 1.59439 A28 1.95088 0.00000 0.00000 0.00004 0.00004 1.95092 A29 1.44630 0.00000 0.00000 -0.00019 -0.00019 1.44611 A30 1.97782 0.00000 0.00000 0.00008 0.00008 1.97790 A31 1.27901 0.00001 0.00000 -0.00001 -0.00001 1.27900 A32 1.98220 0.00000 0.00000 0.00017 0.00017 1.98238 A33 1.86967 0.00000 0.00000 -0.00027 -0.00027 1.86940 A34 1.98230 0.00000 0.00000 0.00013 0.00013 1.98244 A35 1.86973 -0.00001 0.00000 -0.00031 -0.00031 1.86941 A36 2.24402 0.00000 0.00000 0.00017 0.00017 2.24419 D1 0.02533 0.00000 0.00000 0.00002 0.00002 0.02534 D2 2.98457 0.00000 0.00000 0.00027 0.00027 2.98484 D3 -3.13345 0.00000 0.00000 0.00005 0.00005 -3.13341 D4 -0.17421 0.00000 0.00000 0.00029 0.00029 -0.17391 D5 -0.02601 0.00000 0.00000 0.00001 0.00001 -0.02600 D6 3.12067 0.00000 0.00000 0.00001 0.00001 3.12068 D7 3.13350 0.00000 0.00000 -0.00002 -0.00002 3.13349 D8 -0.00300 0.00000 0.00000 -0.00002 -0.00002 -0.00302 D9 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D10 2.96226 0.00000 0.00000 0.00018 0.00018 2.96244 D11 -2.96217 0.00000 0.00000 -0.00028 -0.00028 -2.96244 D12 0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D13 2.68407 0.00000 0.00000 0.00004 0.00004 2.68411 D14 -0.09450 0.00000 0.00000 -0.00014 -0.00014 -0.09464 D15 -2.16279 -0.00001 0.00000 -0.00021 -0.00021 -2.16300 D16 -0.64316 0.00000 0.00000 0.00029 0.00029 -0.64287 D17 2.86146 0.00000 0.00000 0.00010 0.00010 2.86156 D18 0.79317 0.00000 0.00000 0.00004 0.00004 0.79320 D19 -0.02539 0.00000 0.00000 0.00004 0.00004 -0.02535 D20 3.13338 0.00000 0.00000 0.00002 0.00002 3.13340 D21 -2.98463 0.00000 0.00000 -0.00020 -0.00020 -2.98483 D22 0.17414 0.00000 0.00000 -0.00022 -0.00022 0.17392 D23 0.64313 0.00000 0.00000 -0.00021 -0.00021 0.64292 D24 -2.86154 0.00000 0.00000 -0.00002 -0.00002 -2.86157 D25 -0.79328 0.00000 0.00000 0.00005 0.00005 -0.79322 D26 -2.68409 0.00000 0.00000 0.00002 0.00002 -2.68407 D27 0.09442 0.00000 0.00000 0.00021 0.00021 0.09463 D28 2.16269 0.00001 0.00000 0.00029 0.00029 2.16297 D29 0.02601 0.00000 0.00000 -0.00001 -0.00001 0.02600 D30 -3.12067 0.00000 0.00000 0.00000 0.00000 -3.12068 D31 -3.13349 0.00000 0.00000 0.00001 0.00001 -3.13348 D32 0.00300 0.00000 0.00000 0.00002 0.00002 0.00302 D33 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 3.13671 0.00000 0.00000 -0.00001 -0.00001 3.13670 D35 -3.13667 0.00000 0.00000 -0.00002 -0.00002 -3.13670 D36 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D37 0.87979 0.00000 0.00000 -0.00007 -0.00007 0.87972 D38 -1.02162 0.00000 0.00000 -0.00018 -0.00018 -1.02180 D39 2.68186 0.00000 0.00000 -0.00034 -0.00034 2.68152 D40 -1.28898 0.00000 0.00000 -0.00013 -0.00013 -1.28910 D41 3.09280 0.00000 0.00000 -0.00024 -0.00024 3.09256 D42 0.51309 0.00000 0.00000 -0.00040 -0.00040 0.51269 D43 3.06240 0.00000 0.00000 -0.00009 -0.00009 3.06231 D44 1.16100 0.00000 0.00000 -0.00021 -0.00021 1.16079 D45 -1.41871 0.00000 0.00000 -0.00037 -0.00037 -1.41908 D46 -0.87977 0.00000 0.00000 0.00006 0.00006 -0.87972 D47 1.02150 0.00000 0.00000 0.00022 0.00022 1.02172 D48 -2.68177 0.00000 0.00000 0.00027 0.00027 -2.68150 D49 1.28900 0.00000 0.00000 0.00011 0.00011 1.28911 D50 -3.09291 0.00000 0.00000 0.00028 0.00028 -3.09263 D51 -0.51299 0.00000 0.00000 0.00032 0.00032 -0.51267 D52 -3.06239 0.00000 0.00000 0.00008 0.00008 -3.06231 D53 -1.16112 0.00000 0.00000 0.00024 0.00024 -1.16087 D54 1.41880 0.00000 0.00000 0.00029 0.00029 1.41909 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001230 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-4.922959D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3549 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4598 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3549 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,17) 2.3678 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R17 R(14,16) 1.084 -DE/DX = 0.0 ! ! R18 R(14,17) 2.3679 -DE/DX = 0.0 ! ! R19 R(17,18) 1.424 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.412 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1423 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4382 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9775 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.3833 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.8103 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.978 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.81 -DE/DX = 0.0 ! ! A9 A(4,3,11) 121.3832 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4118 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.1425 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4381 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.6239 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7813 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5943 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.6238 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.7812 -DE/DX = 0.0 ! ! A19 A(3,11,12) 124.152 -DE/DX = 0.0 ! ! A20 A(3,11,13) 121.1937 -DE/DX = 0.0 ! ! A21 A(3,11,17) 91.3554 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7768 -DE/DX = 0.0 ! ! A23 A(12,11,17) 82.8697 -DE/DX = 0.0 ! ! A24 A(13,11,17) 113.3188 -DE/DX = 0.0 ! ! A25 A(2,14,15) 124.1524 -DE/DX = 0.0 ! ! A26 A(2,14,16) 121.1936 -DE/DX = 0.0 ! ! A27 A(2,14,17) 91.354 -DE/DX = 0.0 ! ! A28 A(15,14,16) 111.7773 -DE/DX = 0.0 ! ! A29 A(15,14,17) 82.8666 -DE/DX = 0.0 ! ! A30 A(16,14,17) 113.3208 -DE/DX = 0.0 ! ! A31 A(11,17,14) 73.282 -DE/DX = 0.0 ! ! A32 A(11,17,18) 113.5717 -DE/DX = 0.0 ! ! A33 A(11,17,19) 107.124 -DE/DX = 0.0 ! ! A34 A(14,17,18) 113.5777 -DE/DX = 0.0 ! ! A35 A(14,17,19) 107.1274 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5731 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4511 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 171.0032 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.5336 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -9.9815 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4905 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 178.8011 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.5365 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.1719 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0025 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 169.7249 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -169.7197 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) 0.0027 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 153.7857 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) -5.4143 -DE/DX = 0.0 ! ! D15 D(1,2,14,17) -123.9188 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) -36.8504 -DE/DX = 0.0 ! ! D17 D(3,2,14,16) 163.9496 -DE/DX = 0.0 ! ! D18 D(3,2,14,17) 45.445 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -1.4545 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 179.5296 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -171.0068 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 9.9773 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 36.8488 -DE/DX = 0.0 ! ! D24 D(2,3,11,13) -163.9544 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) -45.4513 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -153.7871 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 5.4097 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) 123.9128 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 1.4905 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -178.8015 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.5359 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.1721 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0009 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.7202 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.7181 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0013 -DE/DX = 0.0 ! ! D37 D(3,11,17,14) 50.408 -DE/DX = 0.0 ! ! D38 D(3,11,17,18) -58.5345 -DE/DX = 0.0 ! ! D39 D(3,11,17,19) 153.659 -DE/DX = 0.0 ! ! D40 D(12,11,17,14) -73.853 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) 177.2044 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) 29.398 -DE/DX = 0.0 ! ! D43 D(13,11,17,14) 175.4628 -DE/DX = 0.0 ! ! D44 D(13,11,17,18) 66.5202 -DE/DX = 0.0 ! ! D45 D(13,11,17,19) -81.2862 -DE/DX = 0.0 ! ! D46 D(2,14,17,11) -50.4074 -DE/DX = 0.0 ! ! D47 D(2,14,17,18) 58.5276 -DE/DX = 0.0 ! ! D48 D(2,14,17,19) -153.654 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) 73.8544 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) -177.2106 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) -29.3922 -DE/DX = 0.0 ! ! D52 D(16,14,17,11) -175.462 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) -66.5271 -DE/DX = 0.0 ! ! D54 D(16,14,17,19) 81.2914 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825227 1.408678 -0.032698 2 6 0 0.673812 0.739656 -0.624653 3 6 0 0.666696 -0.719987 -0.647126 4 6 0 1.811412 -1.418117 -0.076173 5 6 0 2.868092 -0.741469 0.435039 6 6 0 2.875170 0.706337 0.457297 7 1 0 1.812814 2.498372 -0.016050 8 1 0 1.788340 -2.507634 -0.093020 9 1 0 3.734134 -1.259905 0.845257 10 1 0 3.746188 1.203426 0.883108 11 6 0 -0.479427 -1.392282 -0.997987 12 1 0 -1.173514 -1.056186 -1.762483 13 1 0 -0.600034 -2.447517 -0.781173 14 6 0 -0.465649 1.433572 -0.954422 15 1 0 -1.162888 1.127977 -1.728777 16 1 0 -0.576010 2.482735 -0.705134 17 16 0 -1.791889 0.005902 0.390824 18 8 0 -1.396512 -0.017250 1.758591 19 8 0 -3.109527 0.020633 -0.153515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457312 0.000000 3 C 2.500186 1.459833 0.000000 4 C 2.827164 2.500190 1.457309 0.000000 5 C 2.435052 2.851586 2.453098 1.354903 0.000000 6 C 1.354902 2.453101 2.851580 2.435051 1.447994 7 H 1.089891 2.181927 3.474143 3.916950 3.437100 8 H 3.916951 3.474147 2.181926 1.089891 2.136364 9 H 3.396479 3.940108 3.453679 2.137972 1.089534 10 H 2.137971 3.453683 3.940102 3.396479 2.180467 11 C 3.753477 2.452447 1.374293 2.469484 3.699054 12 H 4.249724 2.816437 2.177940 3.447378 4.611152 13 H 4.616530 3.435877 2.146377 2.715099 4.051872 14 C 2.469475 1.374277 2.452437 3.753459 4.216068 15 H 3.447362 2.177923 2.816437 4.249724 4.942239 16 H 2.715088 2.146359 3.435856 4.616495 4.853588 17 S 3.902650 2.765731 2.765663 3.902524 4.719739 18 O 3.952416 3.246382 3.246250 3.952160 4.523619 19 O 5.127676 3.879770 3.879694 5.127536 6.054677 6 7 8 9 10 6 C 0.000000 7 H 2.136363 0.000000 8 H 3.437100 5.006657 0.000000 9 H 2.180468 4.307896 2.494656 0.000000 10 H 1.089534 2.494655 4.307896 2.463652 0.000000 11 C 4.216085 4.621229 2.684351 4.600997 5.303965 12 H 4.942241 4.960147 3.696807 5.561188 6.025651 13 H 4.853622 5.555993 2.486262 4.779195 5.915139 14 C 3.699039 2.684349 4.621210 5.303946 4.600984 15 H 4.611140 3.696784 4.960153 6.025650 5.561175 16 H 4.051849 2.486274 5.555953 5.915100 4.779177 17 S 4.719795 4.401345 4.401136 5.687329 5.687416 18 O 4.523739 4.447188 4.446769 5.357416 5.357600 19 O 6.054740 5.512488 5.512249 7.033706 7.033805 11 12 13 14 15 11 C 0.000000 12 H 1.085896 0.000000 13 H 1.084009 1.796566 0.000000 14 C 2.826223 2.711628 3.887277 0.000000 15 H 2.711619 2.184449 3.741513 1.085889 0.000000 16 H 3.887267 3.741518 4.930897 1.084005 1.796563 17 S 2.367757 2.479345 2.968730 2.367877 2.479396 18 O 3.214106 3.677917 3.604300 3.214317 3.678024 19 O 3.102723 2.737967 3.575370 3.102893 2.738077 16 17 18 19 16 H 0.000000 17 S 2.968870 0.000000 18 O 3.604593 1.423954 0.000000 19 O 3.575604 1.425725 2.567490 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801630 1.413563 -0.058670 2 6 0 0.656054 0.730037 -0.645361 3 6 0 0.655980 -0.729796 -0.645549 4 6 0 1.801452 -1.413600 -0.058989 5 6 0 2.852618 -0.724138 0.446438 6 6 0 2.852712 0.723855 0.446593 7 1 0 1.783962 2.503311 -0.058736 8 1 0 1.783636 -2.503346 -0.059279 9 1 0 3.719283 -1.232070 0.868318 10 1 0 3.719453 1.231582 0.868563 11 6 0 -0.485361 -1.412888 -0.991103 12 1 0 -1.177631 -1.091853 -1.763676 13 1 0 -0.601911 -2.465260 -0.758714 14 6 0 -0.485215 1.413335 -0.990680 15 1 0 -1.177542 1.092596 -1.763316 16 1 0 -0.601672 2.465637 -0.757944 17 16 0 -1.810621 -0.000013 0.370418 18 8 0 -1.421227 -0.000376 1.740095 19 8 0 -3.125880 0.000052 -0.179842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053551 0.7011860 0.6546993 ********************************************************************** 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 -- -1.17910 -1.10953 -1.09177 -1.03168 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85898 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55497 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44361 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39889 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02779 0.04677 Alpha virt. eigenvalues -- 0.08205 0.10203 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28951 0.29291 Alpha virt. eigenvalues -- 0.30121 0.30208 0.33740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172158 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948818 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948786 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172168 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125505 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125517 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844517 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849774 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849774 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412708 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824305 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834107 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412670 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824310 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834112 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659343 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643986 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672930 Mulliken charges: 1 1 C -0.172158 2 C 0.051182 3 C 0.051214 4 C -0.172168 5 C -0.125505 6 C -0.125517 7 H 0.155483 8 H 0.155486 9 H 0.150226 10 H 0.150226 11 C -0.412708 12 H 0.175695 13 H 0.165893 14 C -0.412670 15 H 0.175690 16 H 0.165888 17 S 1.340657 18 O -0.643986 19 O -0.672930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016675 2 C 0.051182 3 C 0.051214 4 C -0.016682 5 C 0.024721 6 C 0.024710 11 C -0.071119 14 C -0.071091 17 S 1.340657 18 O -0.643986 19 O -0.672930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2211 Y= 0.0008 Z= -1.9542 Tot= 3.7675 N-N= 3.377171490153D+02 E-N=-6.035330535302D+02 KE=-3.434136962854D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C8H8O2S1|MAS314|09-Dec-201 6|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,1.8252268633,1.4086784327,-0.0 326979833|C,0.6738117524,0.739655767,-0.624653234|C,0.6666956827,-0.71 99865668,-0.6471257862|C,1.8114123871,-1.4181170408,-0.0761731273|C,2. 8680918335,-0.7414687122,0.435039141|C,2.875170215,0.7063367415,0.4572 973046|H,1.8128139283,2.4983716761,-0.0160503333|H,1.7883397757,-2.507 633854,-0.0930197226|H,3.7341343832,-1.2599050435,0.8452568967|H,3.746 1879394,1.2034264883,0.8831084901|C,-0.479426826,-1.3922819797,-0.9979 871682|H,-1.173513652,-1.0561861265,-1.7624826007|H,-0.6000336492,-2.4 475170098,-0.7811731381|C,-0.4656485764,1.4335717997,-0.9544222142|H,- 1.1628879057,1.1279773637,-1.7287768557|H,-0.5760096856,2.4827349324,- 0.7051339734|S,-1.7918886879,0.0059017839,0.3908243357|O,-1.3965119289 ,-0.0172501906,1.7585908428|O,-3.1095268488,0.0206325387,-0.1535148741 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=6.256e-009|RMSF =1.306e-005|Dipole=1.2638753,0.0060445,-0.7743701|PG=C01 [X(C8H8O2S1)] ||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 16:01:47 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8252268633,1.4086784327,-0.0326979833 C,0,0.6738117524,0.739655767,-0.624653234 C,0,0.6666956827,-0.7199865668,-0.6471257862 C,0,1.8114123871,-1.4181170408,-0.0761731273 C,0,2.8680918335,-0.7414687122,0.435039141 C,0,2.875170215,0.7063367415,0.4572973046 H,0,1.8128139283,2.4983716761,-0.0160503333 H,0,1.7883397757,-2.507633854,-0.0930197226 H,0,3.7341343832,-1.2599050435,0.8452568967 H,0,3.7461879394,1.2034264883,0.8831084901 C,0,-0.479426826,-1.3922819797,-0.9979871682 H,0,-1.173513652,-1.0561861265,-1.7624826007 H,0,-0.6000336492,-2.4475170098,-0.7811731381 C,0,-0.4656485764,1.4335717997,-0.9544222142 H,0,-1.1628879057,1.1279773637,-1.7287768557 H,0,-0.5760096856,2.4827349324,-0.7051339734 S,0,-1.7918886879,0.0059017839,0.3908243357 O,0,-1.3965119289,-0.0172501906,1.7585908428 O,0,-3.1095268488,0.0206325387,-0.1535148741 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3549 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4598 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4573 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3549 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.448 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.084 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.3678 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.084 calculate D2E/DX2 analytically ! ! R18 R(14,17) 2.3679 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.424 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.412 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.1423 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4382 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9775 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.3833 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 119.8103 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.978 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 119.81 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 121.3832 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.4118 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.1425 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4381 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.6239 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.7813 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5943 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.6238 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.7812 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 124.152 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 121.1937 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 91.3554 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.7768 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 82.8697 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 113.3188 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 124.1524 calculate D2E/DX2 analytically ! ! A26 A(2,14,16) 121.1936 calculate D2E/DX2 analytically ! ! A27 A(2,14,17) 91.354 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 111.7773 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 82.8666 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 113.3208 calculate D2E/DX2 analytically ! ! A31 A(11,17,14) 73.282 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 113.5717 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 107.124 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 113.5777 calculate D2E/DX2 analytically ! ! A35 A(14,17,19) 107.1274 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 128.5731 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4511 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 171.0032 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.5336 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -9.9815 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4905 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 178.8011 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.5365 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.1719 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0025 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 169.7249 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) -169.7197 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,11) 0.0027 calculate D2E/DX2 analytically ! ! D13 D(1,2,14,15) 153.7857 calculate D2E/DX2 analytically ! ! D14 D(1,2,14,16) -5.4143 calculate D2E/DX2 analytically ! ! D15 D(1,2,14,17) -123.9188 calculate D2E/DX2 analytically ! ! D16 D(3,2,14,15) -36.8504 calculate D2E/DX2 analytically ! ! D17 D(3,2,14,16) 163.9496 calculate D2E/DX2 analytically ! ! D18 D(3,2,14,17) 45.445 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -1.4545 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 179.5296 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) -171.0068 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 9.9773 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) 36.8488 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,13) -163.9544 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,17) -45.4513 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -153.7871 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) 5.4097 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,17) 123.9128 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 1.4905 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -178.8015 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.5359 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.1721 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0009 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.7202 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.7181 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0013 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,14) 50.408 calculate D2E/DX2 analytically ! ! D38 D(3,11,17,18) -58.5345 calculate D2E/DX2 analytically ! ! D39 D(3,11,17,19) 153.659 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,14) -73.853 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,18) 177.2044 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,19) 29.398 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,14) 175.4628 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,18) 66.5202 calculate D2E/DX2 analytically ! ! D45 D(13,11,17,19) -81.2862 calculate D2E/DX2 analytically ! ! D46 D(2,14,17,11) -50.4074 calculate D2E/DX2 analytically ! ! D47 D(2,14,17,18) 58.5276 calculate D2E/DX2 analytically ! ! D48 D(2,14,17,19) -153.654 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) 73.8544 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,18) -177.2106 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,19) -29.3922 calculate D2E/DX2 analytically ! ! D52 D(16,14,17,11) -175.462 calculate D2E/DX2 analytically ! ! D53 D(16,14,17,18) -66.5271 calculate D2E/DX2 analytically ! ! D54 D(16,14,17,19) 81.2914 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825227 1.408678 -0.032698 2 6 0 0.673812 0.739656 -0.624653 3 6 0 0.666696 -0.719987 -0.647126 4 6 0 1.811412 -1.418117 -0.076173 5 6 0 2.868092 -0.741469 0.435039 6 6 0 2.875170 0.706337 0.457297 7 1 0 1.812814 2.498372 -0.016050 8 1 0 1.788340 -2.507634 -0.093020 9 1 0 3.734134 -1.259905 0.845257 10 1 0 3.746188 1.203426 0.883108 11 6 0 -0.479427 -1.392282 -0.997987 12 1 0 -1.173514 -1.056186 -1.762483 13 1 0 -0.600034 -2.447517 -0.781173 14 6 0 -0.465649 1.433572 -0.954422 15 1 0 -1.162888 1.127977 -1.728777 16 1 0 -0.576010 2.482735 -0.705134 17 16 0 -1.791889 0.005902 0.390824 18 8 0 -1.396512 -0.017250 1.758591 19 8 0 -3.109527 0.020633 -0.153515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457312 0.000000 3 C 2.500186 1.459833 0.000000 4 C 2.827164 2.500190 1.457309 0.000000 5 C 2.435052 2.851586 2.453098 1.354903 0.000000 6 C 1.354902 2.453101 2.851580 2.435051 1.447994 7 H 1.089891 2.181927 3.474143 3.916950 3.437100 8 H 3.916951 3.474147 2.181926 1.089891 2.136364 9 H 3.396479 3.940108 3.453679 2.137972 1.089534 10 H 2.137971 3.453683 3.940102 3.396479 2.180467 11 C 3.753477 2.452447 1.374293 2.469484 3.699054 12 H 4.249724 2.816437 2.177940 3.447378 4.611152 13 H 4.616530 3.435877 2.146377 2.715099 4.051872 14 C 2.469475 1.374277 2.452437 3.753459 4.216068 15 H 3.447362 2.177923 2.816437 4.249724 4.942239 16 H 2.715088 2.146359 3.435856 4.616495 4.853588 17 S 3.902650 2.765731 2.765663 3.902524 4.719739 18 O 3.952416 3.246382 3.246250 3.952160 4.523619 19 O 5.127676 3.879770 3.879694 5.127536 6.054677 6 7 8 9 10 6 C 0.000000 7 H 2.136363 0.000000 8 H 3.437100 5.006657 0.000000 9 H 2.180468 4.307896 2.494656 0.000000 10 H 1.089534 2.494655 4.307896 2.463652 0.000000 11 C 4.216085 4.621229 2.684351 4.600997 5.303965 12 H 4.942241 4.960147 3.696807 5.561188 6.025651 13 H 4.853622 5.555993 2.486262 4.779195 5.915139 14 C 3.699039 2.684349 4.621210 5.303946 4.600984 15 H 4.611140 3.696784 4.960153 6.025650 5.561175 16 H 4.051849 2.486274 5.555953 5.915100 4.779177 17 S 4.719795 4.401345 4.401136 5.687329 5.687416 18 O 4.523739 4.447188 4.446769 5.357416 5.357600 19 O 6.054740 5.512488 5.512249 7.033706 7.033805 11 12 13 14 15 11 C 0.000000 12 H 1.085896 0.000000 13 H 1.084009 1.796566 0.000000 14 C 2.826223 2.711628 3.887277 0.000000 15 H 2.711619 2.184449 3.741513 1.085889 0.000000 16 H 3.887267 3.741518 4.930897 1.084005 1.796563 17 S 2.367757 2.479345 2.968730 2.367877 2.479396 18 O 3.214106 3.677917 3.604300 3.214317 3.678024 19 O 3.102723 2.737967 3.575370 3.102893 2.738077 16 17 18 19 16 H 0.000000 17 S 2.968870 0.000000 18 O 3.604593 1.423954 0.000000 19 O 3.575604 1.425725 2.567490 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.801630 1.413563 -0.058670 2 6 0 0.656054 0.730037 -0.645361 3 6 0 0.655980 -0.729796 -0.645549 4 6 0 1.801452 -1.413600 -0.058989 5 6 0 2.852618 -0.724138 0.446438 6 6 0 2.852712 0.723855 0.446593 7 1 0 1.783962 2.503311 -0.058736 8 1 0 1.783636 -2.503346 -0.059279 9 1 0 3.719283 -1.232070 0.868318 10 1 0 3.719453 1.231582 0.868563 11 6 0 -0.485361 -1.412888 -0.991103 12 1 0 -1.177631 -1.091853 -1.763676 13 1 0 -0.601911 -2.465260 -0.758714 14 6 0 -0.485215 1.413335 -0.990680 15 1 0 -1.177542 1.092596 -1.763316 16 1 0 -0.601672 2.465637 -0.757944 17 16 0 -1.810621 -0.000013 0.370418 18 8 0 -1.421227 -0.000376 1.740095 19 8 0 -3.125880 0.000052 -0.179842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053551 0.7011860 0.6546993 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 337.7171490153 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: "\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise3\Cheletase\Chel_PM6_Min_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) = 0.400174252894E-02 A.U. after 2 cycles NFock= 1 Conv=0.58D-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=5.81D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.02D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.80D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.36D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.84D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.08D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.01D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.98 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 -- -1.17910 -1.10953 -1.09177 -1.03168 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85898 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55497 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44361 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39889 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02779 0.04677 Alpha virt. eigenvalues -- 0.08205 0.10203 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28951 0.29291 Alpha virt. eigenvalues -- 0.30121 0.30208 0.33740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172158 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948818 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948786 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172168 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125505 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125517 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844517 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849774 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849774 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412708 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824305 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834107 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412670 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824310 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834112 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659343 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643986 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672930 Mulliken charges: 1 1 C -0.172158 2 C 0.051182 3 C 0.051214 4 C -0.172168 5 C -0.125505 6 C -0.125517 7 H 0.155483 8 H 0.155486 9 H 0.150226 10 H 0.150226 11 C -0.412708 12 H 0.175695 13 H 0.165893 14 C -0.412670 15 H 0.175690 16 H 0.165888 17 S 1.340657 18 O -0.643986 19 O -0.672930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016675 2 C 0.051182 3 C 0.051214 4 C -0.016682 5 C 0.024721 6 C 0.024710 11 C -0.071119 14 C -0.071091 17 S 1.340657 18 O -0.643986 19 O -0.672930 APT charges: 1 1 C -0.166419 2 C -0.082116 3 C -0.082045 4 C -0.166450 5 C -0.161572 6 C -0.161603 7 H 0.179003 8 H 0.179002 9 H 0.190462 10 H 0.190462 11 C -0.264535 12 H 0.123227 13 H 0.220262 14 C -0.264421 15 H 0.123212 16 H 0.220253 17 S 1.671722 18 O -0.792408 19 O -0.956097 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012583 2 C -0.082116 3 C -0.082045 4 C 0.012552 5 C 0.028889 6 C 0.028859 11 C 0.078954 14 C 0.079044 17 S 1.671722 18 O -0.792408 19 O -0.956097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2211 Y= 0.0008 Z= -1.9542 Tot= 3.7675 N-N= 3.377171490153D+02 E-N=-6.035330535151D+02 KE=-3.434136962943D+01 Exact polarizability: 160.802 0.000 107.360 19.739 0.000 61.763 Approx polarizability: 131.090 -0.004 83.338 27.265 -0.001 56.601 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 --- -487.0817 -1.5387 -0.5013 -0.0181 0.4270 0.7998 Low frequencies --- 1.9017 73.6504 77.8095 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.1929527 77.5912359 29.4737708 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 -- -487.0817 73.6504 77.8095 Red. masses -- 5.9731 7.6299 6.2075 Frc consts -- 0.8349 0.0244 0.0221 IR Inten -- 10.2636 3.4681 1.5897 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 4 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.06 -0.04 0.13 7 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 8 1 0.02 -0.02 0.02 -0.08 0.00 -0.01 0.20 -0.05 -0.39 9 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 12 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 13 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 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 -0.04 16 1 0.27 0.20 -0.38 -0.05 -0.01 -0.17 -0.10 -0.08 0.10 17 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 18 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 19 8 -0.04 0.00 -0.03 -0.02 0.00 0.25 0.00 -0.16 0.00 4 5 6 A A A Frequencies -- 97.9889 149.9737 165.4020 Red. masses -- 6.5268 10.1478 4.0945 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4905 4.9997 16.4320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 -0.03 -0.02 0.05 3 6 0.05 -0.10 -0.01 0.04 0.00 0.17 0.03 -0.02 -0.05 4 6 0.15 -0.01 -0.08 0.07 0.00 0.12 -0.03 0.00 0.11 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 -0.04 0.01 0.10 6 6 -0.08 0.08 0.06 0.18 0.00 -0.10 0.04 0.01 -0.10 7 1 -0.28 -0.01 0.16 0.03 0.00 0.21 0.08 0.00 -0.23 8 1 0.28 -0.01 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 9 1 0.16 0.14 -0.13 0.25 0.00 -0.25 -0.10 0.02 0.25 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 0.10 0.02 -0.25 11 6 0.09 -0.18 0.04 0.08 0.00 0.04 0.12 -0.05 -0.25 12 1 0.01 -0.22 0.10 0.17 0.00 -0.03 0.11 0.07 -0.19 13 1 0.17 -0.18 0.07 0.06 0.00 0.03 0.14 -0.08 -0.40 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 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 -0.08 0.00 18 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 0.15 0.00 19 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 0.11 0.00 7 8 9 A A A Frequencies -- 227.6624 241.5355 287.7102 Red. masses -- 5.2877 13.2399 3.8469 Frc consts -- 0.1615 0.4551 0.1876 IR Inten -- 5.2404 83.9490 24.9206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 0.18 0.06 0.04 0.04 -0.04 0.01 0.11 2 6 -0.13 0.01 0.15 0.04 0.11 -0.03 0.03 -0.01 0.01 3 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 0.03 0.01 0.01 4 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 -0.04 -0.01 0.11 5 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 0.03 0.00 -0.05 6 6 0.01 0.00 -0.15 0.01 -0.02 0.06 0.03 0.00 -0.05 7 1 -0.24 0.00 0.37 0.09 0.04 0.10 -0.12 0.01 0.26 8 1 -0.24 0.00 0.38 -0.09 0.04 -0.10 -0.12 -0.01 0.26 9 1 0.09 0.00 -0.32 0.01 -0.07 -0.15 0.06 0.00 -0.11 10 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 0.06 0.00 -0.11 11 6 -0.04 -0.05 -0.03 -0.15 0.15 0.19 0.01 0.13 -0.18 12 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 0.15 0.28 -0.25 13 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 -0.11 0.11 -0.33 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 16 0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 -0.02 18 8 0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 0.08 19 8 0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 0.17 10 11 12 A A A Frequencies -- 366.2676 410.1955 442.5209 Red. masses -- 3.6331 2.5422 2.6362 Frc consts -- 0.2872 0.2520 0.3042 IR Inten -- 43.4926 0.5054 0.9927 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.03 0.03 0.02 0.08 -0.08 -0.01 0.10 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 -0.01 -0.10 0.08 3 6 0.05 0.00 0.04 0.03 0.14 -0.06 0.01 -0.10 -0.08 4 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 0.08 -0.01 -0.10 5 6 0.03 0.00 0.03 -0.06 -0.09 0.09 -0.07 0.07 0.14 6 6 0.03 0.00 0.03 0.06 -0.08 -0.09 0.07 0.07 -0.14 7 1 0.10 0.02 -0.13 0.12 0.02 0.15 -0.20 -0.01 0.14 8 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 0.20 -0.01 -0.14 9 1 0.03 0.00 0.04 -0.19 -0.14 0.29 -0.22 0.10 0.49 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 0.22 0.10 -0.49 11 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 12 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 13 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 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 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.3003 486.3538 558.3628 Red. masses -- 2.9838 4.8328 6.7788 Frc consts -- 0.3549 0.6735 1.2452 IR Inten -- 47.1290 0.3620 1.1519 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 4 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 7 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 8 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 9 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 10 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 12 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 13 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 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 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 17 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2505 729.4842 741.3599 Red. masses -- 3.1358 1.1333 1.0747 Frc consts -- 0.9268 0.3553 0.3480 IR Inten -- 0.0288 3.3372 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.02 0.01 -0.02 0.01 0.00 0.01 2 6 -0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 0.02 3 6 0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 -0.02 4 6 0.00 -0.02 0.04 0.02 -0.01 -0.02 -0.01 0.00 -0.01 5 6 0.04 0.00 -0.06 0.01 0.00 -0.01 -0.02 0.01 0.00 6 6 -0.04 0.00 0.06 0.01 0.00 -0.01 0.02 0.01 0.00 7 1 0.20 -0.01 -0.53 -0.09 0.00 0.22 -0.02 0.00 0.06 8 1 -0.20 -0.01 0.53 -0.09 0.00 0.22 0.02 0.00 -0.06 9 1 0.06 0.03 -0.07 -0.09 0.00 0.21 -0.02 -0.01 -0.01 10 1 -0.06 0.03 0.07 -0.09 0.00 0.21 0.02 -0.01 0.01 11 6 -0.02 0.04 0.03 -0.02 0.02 0.05 0.02 -0.01 -0.04 12 1 -0.16 -0.06 0.12 -0.27 0.15 0.31 0.28 -0.17 -0.34 13 1 0.02 0.06 0.17 0.19 -0.10 -0.38 -0.22 0.13 0.45 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 0.32 -0.28 -0.17 0.34 16 1 -0.02 0.06 -0.17 0.19 0.10 -0.38 0.22 0.13 -0.45 17 16 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0165 820.6284 859.5363 Red. masses -- 1.2593 5.6164 2.7373 Frc consts -- 0.4904 2.2284 1.1915 IR Inten -- 73.9892 2.3833 6.3402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.06 0.22 -0.03 -0.09 -0.14 -0.05 2 6 0.02 0.00 -0.05 0.11 0.01 0.05 0.03 -0.13 0.05 3 6 0.02 0.00 -0.05 -0.11 0.01 -0.05 0.03 0.13 0.05 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 0.27 -0.16 0.13 -0.05 0.03 -0.03 6 6 -0.02 0.00 0.05 -0.27 -0.16 -0.13 -0.05 -0.03 -0.03 7 1 0.12 0.00 -0.26 0.06 0.20 0.09 -0.20 -0.14 -0.09 8 1 0.12 0.00 -0.26 -0.06 0.20 -0.09 -0.20 0.14 -0.09 9 1 0.24 0.00 -0.49 0.29 -0.05 0.14 -0.14 -0.10 0.00 10 1 0.24 0.00 -0.49 -0.29 -0.05 -0.14 -0.14 0.10 0.00 11 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 0.10 0.10 0.03 12 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 13 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 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 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 22 23 24 A A A Frequencies -- 894.3103 944.5208 955.8822 Red. masses -- 1.4649 1.5138 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1320 5.6585 7.1895 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.10 0.02 0.06 0.05 0.04 0.09 0.00 2 6 -0.03 0.00 0.06 -0.02 -0.01 0.01 -0.04 -0.02 0.05 3 6 0.03 0.00 -0.06 -0.02 0.01 0.01 0.04 -0.02 -0.05 4 6 -0.03 -0.03 0.10 0.02 -0.06 0.05 -0.04 0.09 0.00 5 6 -0.03 0.01 0.06 0.04 -0.02 -0.02 -0.02 -0.02 0.03 6 6 0.03 0.01 -0.06 0.04 0.02 -0.02 0.02 -0.02 -0.03 7 1 -0.27 -0.03 0.48 0.13 0.06 -0.15 0.05 0.08 0.11 8 1 0.27 -0.03 -0.48 0.13 -0.06 -0.15 -0.05 0.08 -0.11 9 1 0.16 0.03 -0.31 -0.04 0.04 0.22 0.03 -0.14 -0.20 10 1 -0.16 0.03 0.31 -0.04 -0.04 0.22 -0.03 -0.14 0.20 11 6 -0.01 0.03 -0.01 -0.05 0.07 -0.07 0.04 -0.07 0.07 12 1 -0.14 -0.08 0.08 -0.30 -0.39 0.01 0.30 0.39 -0.01 13 1 0.11 0.02 0.06 0.31 0.05 0.20 -0.33 -0.06 -0.21 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6543 976.2002 985.6474 Red. masses -- 1.6689 2.9009 1.6946 Frc consts -- 0.8999 1.6288 0.9700 IR Inten -- 21.3817 194.8841 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.08 -0.04 0.00 0.07 0.05 0.01 -0.08 2 6 -0.01 0.00 0.01 0.03 0.02 -0.05 -0.01 0.00 0.03 3 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 0.01 0.00 -0.03 4 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 -0.05 0.01 0.08 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 0.06 0.00 -0.13 6 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 -0.06 0.00 0.13 7 1 -0.17 0.03 0.43 0.19 0.01 -0.31 -0.15 0.01 0.33 8 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 0.15 0.01 -0.33 9 1 0.19 0.03 -0.32 -0.08 0.01 0.17 -0.26 -0.03 0.51 10 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 0.26 -0.03 -0.51 11 6 -0.04 0.00 -0.02 -0.03 -0.05 0.05 0.01 -0.01 0.01 12 1 0.03 -0.21 -0.16 0.25 0.06 -0.17 0.02 0.07 0.03 13 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 -0.06 0.00 -0.02 14 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 -0.01 -0.01 -0.01 15 1 0.04 0.21 -0.16 0.25 -0.06 -0.17 -0.02 0.07 -0.03 16 1 0.18 0.05 -0.08 0.02 0.15 -0.39 0.06 0.00 0.02 17 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 18 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 19 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1169 1049.1190 1103.4920 Red. masses -- 1.7324 1.1965 1.8019 Frc consts -- 1.0726 0.7759 1.2927 IR Inten -- 38.4268 2.1889 3.3099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 0.02 -0.06 0.01 2 6 -0.01 0.00 0.03 0.00 0.00 -0.03 0.01 0.04 0.01 3 6 -0.01 0.00 0.03 0.00 0.00 0.03 0.01 -0.04 0.01 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 0.00 -0.01 0.00 0.00 -0.08 0.15 -0.03 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.15 -0.03 7 1 -0.09 -0.03 0.05 0.03 0.01 -0.01 0.53 -0.06 0.27 8 1 -0.09 0.03 0.05 -0.03 0.01 0.01 0.53 0.06 0.27 9 1 -0.02 -0.05 -0.03 -0.01 -0.03 -0.02 0.02 0.31 0.01 10 1 -0.02 0.05 -0.03 0.01 -0.03 0.02 0.02 -0.31 0.01 11 6 0.07 0.02 -0.04 0.06 -0.02 -0.06 0.00 0.01 -0.01 12 1 -0.30 0.19 0.35 -0.32 0.22 0.38 -0.05 -0.03 0.02 13 1 -0.25 0.14 0.35 -0.29 0.11 0.31 0.04 0.01 0.03 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 -0.15 0.36 0.29 0.11 -0.31 0.04 -0.01 0.03 17 16 0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.03 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0109 1193.3559 1223.1421 Red. masses -- 1.3488 1.0583 17.7522 Frc consts -- 1.0786 0.8880 15.6479 IR Inten -- 11.2417 1.5610 220.8314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 2 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 3 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 4 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.30 -0.06 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 8 1 -0.30 -0.05 -0.15 -0.26 0.02 -0.13 0.00 -0.01 0.02 9 1 0.24 0.51 0.11 0.26 0.57 0.13 -0.01 -0.02 0.01 10 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.01 11 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 12 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 13 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.8058 1304.6945 1314.1041 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4178 56.0750 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 -0.01 0.02 0.00 2 6 0.05 0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 -0.03 3 6 -0.05 0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 -0.03 4 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 -0.01 -0.02 0.00 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 6 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 0.01 7 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 0.09 8 1 0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 0.09 9 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 0.05 0.03 0.02 10 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 0.05 -0.03 0.02 11 6 0.00 -0.03 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 12 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 0.19 0.45 0.00 13 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 0.38 0.01 0.26 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7607 1381.9281 1449.2868 Red. masses -- 2.0052 1.9508 6.6469 Frc consts -- 2.1683 2.1950 8.2258 IR Inten -- 0.1097 1.9079 28.9041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 -0.19 -0.11 -0.10 2 6 0.06 0.08 0.04 0.05 0.07 0.02 0.17 0.36 0.08 3 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 0.17 -0.36 0.08 4 6 0.10 -0.08 0.05 0.06 0.00 0.03 -0.19 0.11 -0.10 5 6 0.04 0.07 0.02 -0.02 0.15 -0.01 0.03 -0.17 0.02 6 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 0.03 0.17 0.02 7 1 0.19 -0.05 0.09 -0.47 -0.02 -0.23 -0.02 -0.04 0.00 8 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 -0.02 0.04 0.00 9 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 0.22 0.31 0.11 10 1 0.20 -0.45 0.10 -0.13 0.14 -0.06 0.22 -0.31 0.11 11 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 -0.04 0.02 -0.02 12 1 0.10 0.31 -0.02 0.01 0.21 0.01 -0.02 -0.07 -0.02 13 1 0.17 -0.04 0.14 0.26 -0.04 0.17 0.26 -0.03 0.10 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.3512 1640.6371 1652.0062 Red. masses -- 7.0123 9.5787 9.8625 Frc consts -- 9.7013 15.1909 15.8584 IR Inten -- 73.4438 3.5717 2.3342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.05 -0.07 0.00 -0.05 0.01 -0.29 0.21 -0.14 2 6 0.28 -0.26 0.09 0.43 -0.17 0.16 -0.14 0.06 -0.05 3 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 -0.14 -0.06 -0.05 4 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 -0.29 -0.21 -0.14 5 6 0.08 0.02 0.04 0.09 0.05 0.04 0.28 0.32 0.14 6 6 0.08 -0.02 0.04 -0.08 0.05 -0.04 0.28 -0.32 0.14 7 1 0.24 0.04 0.09 0.09 -0.03 0.03 -0.04 0.18 -0.01 8 1 0.24 -0.04 0.09 -0.09 -0.03 -0.03 -0.04 -0.18 -0.01 9 1 0.10 0.08 0.04 0.00 -0.12 0.01 0.19 0.04 0.10 10 1 0.10 -0.08 0.04 0.00 -0.12 -0.01 0.19 -0.04 0.10 11 6 -0.17 -0.19 -0.11 0.31 0.19 0.11 0.13 0.07 0.05 12 1 -0.24 0.21 0.14 0.18 -0.11 0.07 0.08 -0.04 0.04 13 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 -0.01 0.06 -0.03 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 -0.07 -0.03 17 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.3159 2698.7292 2702.1275 Red. masses -- 9.5877 1.0940 1.0952 Frc consts -- 16.8932 4.6943 4.7117 IR Inten -- 0.4881 17.2657 90.0450 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 0.04 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 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.03 0.00 8 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 9 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 12 1 -0.01 0.00 0.02 0.39 -0.15 0.43 0.38 -0.14 0.41 13 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 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 -0.42 0.38 0.14 0.42 16 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0358 2748.4206 2753.7122 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4482 53.1694 59.0371 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 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 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 7 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 8 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 9 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 13 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0189 2761.6572 2770.5887 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 420.9502 249.3284 21.1567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 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 0.01 -0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 6 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 7 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 8 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 9 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 10 1 0.10 0.06 0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 11 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 12 1 0.23 -0.11 0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 13 1 0.07 0.56 -0.12 0.03 0.22 -0.05 0.06 0.52 -0.12 14 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 15 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 0.23 0.11 0.26 16 1 -0.07 0.55 0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.960922573.840832756.59556 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00004 Z -0.02126 -0.00004 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00536 0.70119 0.65470 1 imaginary frequencies ignored. Zero-point vibrational energy 345407.6 (Joules/Mol) 82.55440 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.97 111.95 140.98 215.78 237.98 (Kelvin) 327.55 347.52 413.95 526.98 590.18 636.69 646.44 699.75 803.36 1019.01 1049.56 1066.65 1169.75 1180.70 1236.68 1286.71 1358.95 1375.30 1376.41 1404.53 1418.13 1474.91 1509.45 1587.68 1676.19 1716.97 1759.83 1825.53 1877.16 1890.70 1949.20 1988.28 2085.20 2204.71 2360.51 2376.87 2488.10 3882.86 3887.75 3948.05 3954.36 3961.97 3972.49 3973.40 3986.25 Zero-point correction= 0.131559 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095063 Sum of electronic and zero-point Energies= 0.135561 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099064 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.332 100.772 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.271 Vibration 1 0.599 1.966 4.053 Vibration 2 0.599 1.964 3.945 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.487 Vibration 9 0.739 1.542 1.095 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 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 0.188060D-43 -43.725705 -100.682155 Total V=0 0.612375D+17 16.787017 38.653536 Vib (Bot) 0.242854D-57 -57.614654 -132.662644 Vib (Bot) 1 0.279888D+01 0.446984 1.029218 Vib (Bot) 2 0.264765D+01 0.422861 0.973673 Vib (Bot) 3 0.209520D+01 0.321226 0.739651 Vib (Bot) 4 0.135204D+01 0.130990 0.301615 Vib (Bot) 5 0.122021D+01 0.086433 0.199020 Vib (Bot) 6 0.866015D+00 -0.062475 -0.143853 Vib (Bot) 7 0.811240D+00 -0.090851 -0.209191 Vib (Bot) 8 0.665501D+00 -0.176852 -0.407216 Vib (Bot) 9 0.498328D+00 -0.302485 -0.696497 Vib (Bot) 10 0.431249D+00 -0.365272 -0.841070 Vib (Bot) 11 0.389866D+00 -0.409085 -0.941953 Vib (Bot) 12 0.381893D+00 -0.418058 -0.962615 Vib (Bot) 13 0.341999D+00 -0.465975 -1.072946 Vib (Bot) 14 0.278798D+00 -0.554711 -1.277269 Vib (V=0) 0.790802D+03 2.898068 6.673047 Vib (V=0) 1 0.334319D+01 0.524161 1.206924 Vib (V=0) 2 0.319445D+01 0.504396 1.161415 Vib (V=0) 3 0.265404D+01 0.423907 0.976082 Vib (V=0) 4 0.194153D+01 0.288145 0.663477 Vib (V=0) 5 0.181867D+01 0.259755 0.598108 Vib (V=0) 6 0.149999D+01 0.176089 0.405459 Vib (V=0) 7 0.145295D+01 0.162250 0.373595 Vib (V=0) 8 0.133240D+01 0.124635 0.286982 Vib (V=0) 9 0.120593D+01 0.081320 0.187247 Vib (V=0) 10 0.116028D+01 0.064564 0.148665 Vib (V=0) 11 0.113403D+01 0.054625 0.125779 Vib (V=0) 12 0.112916D+01 0.052755 0.121474 Vib (V=0) 13 0.110578D+01 0.043667 0.100547 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904556D+06 5.956436 13.715200 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016278 0.000003503 -0.000018120 2 6 0.000036328 -0.000023287 0.000026387 3 6 0.000025425 0.000014169 0.000019472 4 6 -0.000015796 -0.000002683 -0.000019016 5 6 0.000011367 0.000018715 0.000005882 6 6 0.000012088 -0.000018806 0.000004760 7 1 -0.000000595 -0.000000042 0.000001150 8 1 -0.000000456 0.000000021 0.000000674 9 1 -0.000000233 0.000000111 0.000000448 10 1 -0.000000445 -0.000000182 0.000000586 11 6 -0.000033467 -0.000008973 -0.000000429 12 1 0.000002433 -0.000001294 -0.000002851 13 1 0.000002242 0.000001274 0.000002243 14 6 -0.000042854 0.000014941 -0.000002529 15 1 -0.000001136 0.000000001 -0.000002423 16 1 0.000001864 0.000001021 0.000001317 17 16 0.000014313 -0.000001398 -0.000008209 18 8 -0.000001692 0.000001570 -0.000004179 19 8 0.000006892 0.000001335 -0.000005161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042854 RMS 0.000013064 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038396 RMS 0.000005864 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 --- -0.04204 0.00527 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01481 0.01735 0.01965 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03194 0.03767 0.04069 0.04336 Eigenvalues --- 0.04551 0.04990 0.05000 0.05699 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12200 0.12765 Eigenvalues --- 0.14794 0.14944 0.16009 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27065 0.27392 0.27709 Eigenvalues --- 0.27990 0.31690 0.35714 0.39204 0.42876 Eigenvalues --- 0.49757 0.52287 0.57014 0.60773 0.63735 Eigenvalues --- 0.70471 Eigenvectors required to have negative eigenvalues: R18 R15 D23 D16 D26 1 0.56802 0.56799 -0.24217 0.24216 -0.19982 D13 A31 A23 A29 R7 1 0.19981 -0.12037 -0.10380 -0.10379 -0.09799 Angle between quadratic step and forces= 84.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020781 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75392 -0.00001 0.00000 -0.00001 -0.00001 2.75391 R2 2.56039 0.00001 0.00000 0.00002 0.00002 2.56041 R3 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R4 2.75868 -0.00001 0.00000 0.00002 0.00002 2.75870 R5 2.59701 0.00004 0.00000 0.00002 0.00002 2.59703 R6 2.75391 -0.00001 0.00000 -0.00001 -0.00001 2.75391 R7 2.59704 0.00003 0.00000 -0.00001 -0.00001 2.59703 R8 2.56040 0.00001 0.00000 0.00002 0.00002 2.56041 R9 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R10 2.73631 -0.00001 0.00000 -0.00002 -0.00002 2.73629 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05203 R14 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R15 4.47441 -0.00001 0.00000 0.00043 0.00043 4.47484 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.47464 -0.00001 0.00000 0.00020 0.00020 4.47484 R19 2.69088 0.00000 0.00000 -0.00004 -0.00004 2.69085 R20 2.69423 0.00000 0.00000 -0.00002 -0.00002 2.69421 A1 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A2 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A3 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.11854 0.00000 0.00000 -0.00002 -0.00002 2.11851 A6 2.09108 0.00000 0.00000 0.00006 0.00006 2.09115 A7 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A8 2.09108 0.00000 0.00000 0.00007 0.00007 2.09115 A9 2.11854 0.00000 0.00000 -0.00002 -0.00002 2.11851 A10 2.11904 0.00000 0.00000 0.00001 0.00001 2.11904 A11 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A12 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A15 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A18 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A19 2.16686 0.00000 0.00000 0.00003 0.00003 2.16689 A20 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A21 1.59445 0.00000 0.00000 -0.00005 -0.00005 1.59440 A22 1.95087 0.00000 0.00000 0.00004 0.00004 1.95092 A23 1.44635 0.00000 0.00000 -0.00020 -0.00020 1.44614 A24 1.97779 0.00000 0.00000 0.00010 0.00010 1.97789 A25 2.16687 0.00000 0.00000 0.00003 0.00003 2.16689 A26 2.11523 0.00000 0.00000 -0.00002 -0.00002 2.11521 A27 1.59443 0.00000 0.00000 -0.00002 -0.00002 1.59440 A28 1.95088 0.00000 0.00000 0.00003 0.00003 1.95092 A29 1.44630 0.00000 0.00000 -0.00015 -0.00015 1.44614 A30 1.97782 0.00000 0.00000 0.00006 0.00006 1.97789 A31 1.27901 0.00001 0.00000 -0.00002 -0.00002 1.27900 A32 1.98220 0.00000 0.00000 0.00021 0.00021 1.98242 A33 1.86967 0.00000 0.00000 -0.00026 -0.00026 1.86940 A34 1.98230 0.00000 0.00000 0.00011 0.00011 1.98242 A35 1.86973 -0.00001 0.00000 -0.00032 -0.00032 1.86940 A36 2.24402 0.00000 0.00000 0.00016 0.00016 2.24419 D1 0.02533 0.00000 0.00000 0.00002 0.00002 0.02534 D2 2.98457 0.00000 0.00000 0.00026 0.00026 2.98483 D3 -3.13345 0.00000 0.00000 0.00005 0.00005 -3.13341 D4 -0.17421 0.00000 0.00000 0.00029 0.00029 -0.17392 D5 -0.02601 0.00000 0.00000 0.00001 0.00001 -0.02600 D6 3.12067 0.00000 0.00000 0.00001 0.00001 3.12068 D7 3.13350 0.00000 0.00000 -0.00002 -0.00002 3.13348 D8 -0.00300 0.00000 0.00000 -0.00002 -0.00002 -0.00302 D9 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D10 2.96226 0.00000 0.00000 0.00018 0.00018 2.96244 D11 -2.96217 0.00000 0.00000 -0.00027 -0.00027 -2.96244 D12 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D13 2.68407 0.00000 0.00000 0.00002 0.00002 2.68408 D14 -0.09450 0.00000 0.00000 -0.00013 -0.00013 -0.09463 D15 -2.16279 -0.00001 0.00000 -0.00018 -0.00018 -2.16298 D16 -0.64316 0.00000 0.00000 0.00026 0.00026 -0.64290 D17 2.86146 0.00000 0.00000 0.00011 0.00011 2.86157 D18 0.79317 0.00000 0.00000 0.00006 0.00006 0.79322 D19 -0.02539 0.00000 0.00000 0.00004 0.00004 -0.02534 D20 3.13338 0.00000 0.00000 0.00002 0.00002 3.13341 D21 -2.98463 0.00000 0.00000 -0.00020 -0.00020 -2.98483 D22 0.17414 0.00000 0.00000 -0.00022 -0.00022 0.17392 D23 0.64313 0.00000 0.00000 -0.00023 -0.00023 0.64290 D24 -2.86154 0.00000 0.00000 -0.00003 -0.00003 -2.86157 D25 -0.79328 0.00000 0.00000 0.00005 0.00005 -0.79322 D26 -2.68409 0.00000 0.00000 0.00001 0.00001 -2.68408 D27 0.09442 0.00000 0.00000 0.00021 0.00021 0.09463 D28 2.16269 0.00001 0.00000 0.00029 0.00029 2.16298 D29 0.02601 0.00000 0.00000 -0.00001 -0.00001 0.02600 D30 -3.12067 0.00000 0.00000 0.00000 0.00000 -3.12068 D31 -3.13349 0.00000 0.00000 0.00001 0.00001 -3.13348 D32 0.00300 0.00000 0.00000 0.00002 0.00002 0.00302 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 3.13671 0.00000 0.00000 -0.00001 -0.00001 3.13670 D35 -3.13667 0.00000 0.00000 -0.00002 -0.00002 -3.13670 D36 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D37 0.87979 0.00000 0.00000 -0.00005 -0.00005 0.87973 D38 -1.02162 0.00000 0.00000 -0.00014 -0.00014 -1.02176 D39 2.68186 0.00000 0.00000 -0.00034 -0.00034 2.68151 D40 -1.28898 0.00000 0.00000 -0.00011 -0.00011 -1.28909 D41 3.09280 0.00000 0.00000 -0.00019 -0.00019 3.09261 D42 0.51309 0.00000 0.00000 -0.00039 -0.00039 0.51270 D43 3.06240 0.00000 0.00000 -0.00007 -0.00007 3.06233 D44 1.16100 0.00000 0.00000 -0.00015 -0.00015 1.16084 D45 -1.41871 0.00000 0.00000 -0.00036 -0.00036 -1.41907 D46 -0.87977 0.00000 0.00000 0.00004 0.00004 -0.87973 D47 1.02150 0.00000 0.00000 0.00026 0.00026 1.02176 D48 -2.68177 0.00000 0.00000 0.00025 0.00025 -2.68151 D49 1.28900 0.00000 0.00000 0.00008 0.00008 1.28909 D50 -3.09291 0.00000 0.00000 0.00030 0.00030 -3.09261 D51 -0.51299 0.00000 0.00000 0.00029 0.00029 -0.51270 D52 -3.06239 0.00000 0.00000 0.00006 0.00006 -3.06233 D53 -1.16112 0.00000 0.00000 0.00027 0.00027 -1.16084 D54 1.41880 0.00000 0.00000 0.00027 0.00027 1.41907 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001201 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-4.778032D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3549 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4598 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,11) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3549 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0899 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,17) 2.3678 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0859 -DE/DX = 0.0 ! ! R17 R(14,16) 1.084 -DE/DX = 0.0 ! ! R18 R(14,17) 2.3679 -DE/DX = 0.0 ! ! R19 R(17,18) 1.424 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.412 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.1423 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4382 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9775 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.3833 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.8103 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.978 -DE/DX = 0.0 ! ! A8 A(2,3,11) 119.81 -DE/DX = 0.0 ! ! A9 A(4,3,11) 121.3832 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.4118 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.1425 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4381 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.6239 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7813 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5943 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.6238 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.7812 -DE/DX = 0.0 ! ! A19 A(3,11,12) 124.152 -DE/DX = 0.0 ! ! A20 A(3,11,13) 121.1937 -DE/DX = 0.0 ! ! A21 A(3,11,17) 91.3554 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7768 -DE/DX = 0.0 ! ! A23 A(12,11,17) 82.8697 -DE/DX = 0.0 ! ! A24 A(13,11,17) 113.3188 -DE/DX = 0.0 ! ! A25 A(2,14,15) 124.1524 -DE/DX = 0.0 ! ! A26 A(2,14,16) 121.1936 -DE/DX = 0.0 ! ! A27 A(2,14,17) 91.354 -DE/DX = 0.0 ! ! A28 A(15,14,16) 111.7773 -DE/DX = 0.0 ! ! A29 A(15,14,17) 82.8666 -DE/DX = 0.0 ! ! A30 A(16,14,17) 113.3208 -DE/DX = 0.0 ! ! A31 A(11,17,14) 73.282 -DE/DX = 0.0 ! ! A32 A(11,17,18) 113.5717 -DE/DX = 0.0 ! ! A33 A(11,17,19) 107.124 -DE/DX = 0.0 ! ! A34 A(14,17,18) 113.5777 -DE/DX = 0.0 ! ! A35 A(14,17,19) 107.1274 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5731 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4511 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 171.0032 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.5336 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -9.9815 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4905 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 178.8011 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.5365 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.1719 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0025 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 169.7249 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) -169.7197 -DE/DX = 0.0 ! ! D12 D(14,2,3,11) 0.0027 -DE/DX = 0.0 ! ! D13 D(1,2,14,15) 153.7857 -DE/DX = 0.0 ! ! D14 D(1,2,14,16) -5.4143 -DE/DX = 0.0 ! ! D15 D(1,2,14,17) -123.9188 -DE/DX = 0.0 ! ! D16 D(3,2,14,15) -36.8504 -DE/DX = 0.0 ! ! D17 D(3,2,14,16) 163.9496 -DE/DX = 0.0 ! ! D18 D(3,2,14,17) 45.445 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -1.4545 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 179.5296 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -171.0068 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 9.9773 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 36.8488 -DE/DX = 0.0 ! ! D24 D(2,3,11,13) -163.9544 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) -45.4513 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -153.7871 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 5.4097 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) 123.9128 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 1.4905 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -178.8015 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.5359 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.1721 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0009 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.7202 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.7181 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0013 -DE/DX = 0.0 ! ! D37 D(3,11,17,14) 50.408 -DE/DX = 0.0 ! ! D38 D(3,11,17,18) -58.5345 -DE/DX = 0.0 ! ! D39 D(3,11,17,19) 153.659 -DE/DX = 0.0 ! ! D40 D(12,11,17,14) -73.853 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) 177.2044 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) 29.398 -DE/DX = 0.0 ! ! D43 D(13,11,17,14) 175.4628 -DE/DX = 0.0 ! ! D44 D(13,11,17,18) 66.5202 -DE/DX = 0.0 ! ! D45 D(13,11,17,19) -81.2862 -DE/DX = 0.0 ! ! D46 D(2,14,17,11) -50.4074 -DE/DX = 0.0 ! ! D47 D(2,14,17,18) 58.5276 -DE/DX = 0.0 ! ! D48 D(2,14,17,19) -153.654 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) 73.8544 -DE/DX = 0.0 ! ! D50 D(15,14,17,18) -177.2106 -DE/DX = 0.0 ! ! D51 D(15,14,17,19) -29.3922 -DE/DX = 0.0 ! ! D52 D(16,14,17,11) -175.462 -DE/DX = 0.0 ! ! D53 D(16,14,17,18) -66.5271 -DE/DX = 0.0 ! ! 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7,-0.00001872,-0.00000588,-0.00001209,0.00001881,-0.00000476,0.0000006 0,0.00000004,-0.00000115,0.00000046,-0.00000002,-0.00000067,0.00000023 ,-0.00000011,-0.00000045,0.00000045,0.00000018,-0.00000059,0.00003347, 0.00000897,0.00000043,-0.00000243,0.00000129,0.00000285,-0.00000224,-0 .00000127,-0.00000224,0.00004285,-0.00001494,0.00000253,0.00000114,0., 0.00000242,-0.00000186,-0.00000102,-0.00000132,-0.00001431,0.00000140, 0.00000821,0.00000169,-0.00000157,0.00000418,-0.00000689,-0.00000134,0 .00000516|||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 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 Fri Dec 09 16:01:52 2016.