Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2544. 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 16-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\Desktop\TS comp\EX3\Che_split_TSPM6.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=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=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=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 -1.30031 0.20124 0. C -1.29411 1.66964 -0.01699 C -2.4362 2.36283 0.57551 C -3.48044 1.68377 1.10198 C -3.48712 0.23223 1.1182 C -2.44919 -0.46802 0.60735 C -0.18246 -0.49442 -0.35901 C -0.16915 2.34653 -0.39157 H -2.4144 3.45255 0.56108 H -4.3405 2.19755 1.53039 H -4.35187 -0.26387 1.55788 H -2.43741 -1.55793 0.61717 H -0.07961 -1.5525 -0.14673 H -0.05729 3.40851 -0.20393 S 1.1634 0.95025 1.04071 O 0.75784 0.97732 2.40351 O 2.46964 0.93935 0.47335 H 0.54885 -0.15956 -1.08782 H 0.5539 1.99043 -1.1191 Add virtual bond connecting atoms S15 and C7 Dist= 4.57D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and H18 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H19 Dist= 4.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4685 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4618 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3647 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4615 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3653 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3523 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4516 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3523 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.4202 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0854 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.4035 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0858 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4221 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4242 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4779 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4735 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.7711 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2124 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3129 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.7932 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1591 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3301 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5396 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9481 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5068 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6655 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7226 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.6115 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6664 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6092 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7239 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5432 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.9395 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.512 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.5833 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 89.9474 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 124.8389 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 114.6201 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.634 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.5433 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 90.3041 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 124.7461 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 114.123 calculate D2E/DX2 analytically ! ! A28 A(14,8,19) 111.6233 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 72.1708 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 114.0162 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 105.9662 calculate D2E/DX2 analytically ! ! A32 A(7,15,19) 66.9834 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 113.6967 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 105.995 calculate D2E/DX2 analytically ! ! A35 A(8,15,18) 67.0947 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 130.0507 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.5502 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 139.3302 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 83.2139 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 83.1867 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 51.4769 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0569 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.4813 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.4584 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.034 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.1294 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6985 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.5347 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.2932 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 165.995 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 46.7549 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -31.2187 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -4.1787 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.4188 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 158.6075 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.2126 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.6244 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.5187 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.3182 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -166.0101 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -47.1406 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 31.8148 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 4.0695 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 122.9391 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -158.1055 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.212 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.027 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.6631 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.098 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0104 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7725 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7602 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0018 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.1969 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.6688 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.051 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0833 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -51.4101 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 57.1848 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -153.4767 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,19) -78.2864 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -176.5581 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,16) -67.9632 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,17) 81.3753 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,19) 156.5656 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 51.4057 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) -57.6041 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) 153.4338 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,18) 78.1814 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 176.5463 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 67.5364 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -81.4256 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,18) -156.6781 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 -1.300310 0.201238 0.000000 2 6 0 -1.294107 1.669638 -0.016990 3 6 0 -2.436196 2.362834 0.575506 4 6 0 -3.480436 1.683767 1.101980 5 6 0 -3.487124 0.232225 1.118201 6 6 0 -2.449194 -0.468022 0.607354 7 6 0 -0.182462 -0.494417 -0.359008 8 6 0 -0.169151 2.346529 -0.391571 9 1 0 -2.414404 3.452548 0.561076 10 1 0 -4.340497 2.197552 1.530388 11 1 0 -4.351872 -0.263875 1.557877 12 1 0 -2.437415 -1.557930 0.617165 13 1 0 -0.079612 -1.552498 -0.146733 14 1 0 -0.057295 3.408509 -0.203930 15 16 0 1.163395 0.950245 1.040712 16 8 0 0.757841 0.977317 2.403511 17 8 0 2.469643 0.939353 0.473348 18 1 0 0.548852 -0.159558 -1.087819 19 1 0 0.553898 1.990431 -1.119101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468511 0.000000 3 C 2.508773 1.461485 0.000000 4 C 2.857482 2.456080 1.352311 0.000000 5 C 2.456316 2.857296 2.436896 1.451648 0.000000 6 C 1.461753 2.508709 2.831065 2.436865 1.352261 7 C 1.364700 2.456800 3.757195 4.213740 3.692011 8 C 2.456649 1.365291 2.464751 3.692500 4.214100 9 H 3.482388 2.183574 1.090027 2.134851 3.439709 10 H 3.945896 3.457393 2.136698 1.089593 2.181892 11 H 3.457650 3.945707 3.396243 2.181869 1.089596 12 H 2.183706 3.482313 3.920986 3.439700 2.134849 13 H 2.141781 3.445866 4.626548 4.857808 4.049251 14 H 3.445760 2.142037 2.712955 4.049448 4.858038 15 S 2.777397 2.770483 3.894725 4.701805 4.706260 16 O 3.258090 3.247865 3.932319 4.489549 4.497434 17 O 3.870584 3.865173 5.109206 6.029326 6.033153 18 H 2.175528 2.808760 4.247308 4.942492 4.616180 19 H 2.809214 2.175472 3.457027 4.615528 4.942334 6 7 8 9 10 6 C 0.000000 7 C 2.464270 0.000000 8 C 3.757412 2.841164 0.000000 9 H 3.920997 4.626732 2.678054 0.000000 10 H 3.396219 5.301487 4.595242 2.494878 0.000000 11 H 2.136669 4.594734 5.301859 4.308038 2.461607 12 H 1.090016 2.677459 4.626810 5.010845 4.308056 13 H 2.712868 1.084055 3.907733 5.568010 5.918678 14 H 4.626754 3.908011 1.084215 2.478535 4.777038 15 S 3.905135 2.420247 2.403481 4.392291 5.664661 16 O 3.949716 3.268284 3.247544 4.425435 5.314543 17 O 5.117970 3.127647 3.113111 5.493429 7.005598 18 H 3.457896 1.085411 2.698289 4.954498 6.026335 19 H 4.247729 2.700822 1.085774 3.711010 5.569362 11 12 13 14 15 11 H 0.000000 12 H 2.494927 0.000000 13 H 4.776866 2.478468 0.000000 14 H 5.918932 5.568185 4.961387 0.000000 15 S 5.670954 4.408647 3.036250 3.013682 0.000000 16 O 5.325863 4.452883 3.688500 3.657033 1.422121 17 O 7.011207 5.507842 3.618359 3.597340 1.424186 18 H 5.570250 3.712170 1.794684 3.725557 2.477896 19 H 6.026167 4.955143 3.728160 1.795004 2.473513 16 17 18 19 16 O 0.000000 17 O 2.580162 0.000000 18 H 3.677709 2.708189 0.000000 19 H 3.671075 2.703838 2.150222 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653287 0.744844 -0.649864 2 6 0 0.647084 -0.723556 -0.666854 3 6 0 1.789173 -1.416752 -0.074358 4 6 0 2.833413 -0.737685 0.452116 5 6 0 2.840101 0.713857 0.468337 6 6 0 1.802171 1.414104 -0.042510 7 6 0 -0.464561 1.440499 -1.008872 8 6 0 -0.477872 -1.400447 -1.041435 9 1 0 1.767381 -2.506466 -0.088788 10 1 0 3.693474 -1.251470 0.880524 11 1 0 3.704849 1.209957 0.908013 12 1 0 1.790392 2.504012 -0.032699 13 1 0 -0.567411 2.498580 -0.796597 14 1 0 -0.589728 -2.462427 -0.853794 15 16 0 -1.810418 -0.004163 0.390848 16 8 0 -1.404864 -0.031235 1.753647 17 8 0 -3.116666 0.006729 -0.176516 18 1 0 -1.195875 1.105640 -1.737683 19 1 0 -1.200921 -1.044349 -1.768965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9679238 0.7024621 0.6582603 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 337.4651202661 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) = 0.344440752673E-02 A.U. after 21 cycles NFock= 20 Conv=0.59D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.58D-03 Max=2.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=4.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=4.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.59D-07 Max=2.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.95D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.44D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.69D-09 Max=2.91D-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 -- -1.17774 -1.10869 -1.09340 -1.03209 -0.99909 Alpha occ. eigenvalues -- -0.91202 -0.85729 -0.78165 -0.73624 -0.73052 Alpha occ. eigenvalues -- -0.64134 -0.62073 -0.60278 -0.55253 -0.55202 Alpha occ. eigenvalues -- -0.54187 -0.53781 -0.53223 -0.52034 -0.51025 Alpha occ. eigenvalues -- -0.48263 -0.46628 -0.44247 -0.43328 -0.43023 Alpha occ. eigenvalues -- -0.41471 -0.40206 -0.33076 -0.32955 Alpha virt. eigenvalues -- -0.05211 -0.01483 0.01797 0.02740 0.04239 Alpha virt. eigenvalues -- 0.08161 0.10415 0.12891 0.13300 0.14584 Alpha virt. eigenvalues -- 0.15827 0.17127 0.17765 0.18409 0.19723 Alpha virt. eigenvalues -- 0.19777 0.20281 0.20418 0.20849 0.21372 Alpha virt. eigenvalues -- 0.21488 0.21490 0.22107 0.29392 0.29880 Alpha virt. eigenvalues -- 0.30512 0.30902 0.34247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.942947 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.941873 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174056 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123763 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124366 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173616 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.402999 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.405178 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844062 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849613 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849581 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844153 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834473 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834229 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.722786 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628094 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.657090 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823788 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823332 Mulliken charges: 1 1 C 0.057053 2 C 0.058127 3 C -0.174056 4 C -0.123763 5 C -0.124366 6 C -0.173616 7 C -0.402999 8 C -0.405178 9 H 0.155938 10 H 0.150387 11 H 0.150419 12 H 0.155847 13 H 0.165527 14 H 0.165771 15 S 1.277214 16 O -0.628094 17 O -0.657090 18 H 0.176212 19 H 0.176668 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057053 2 C 0.058127 3 C -0.018118 4 C 0.026624 5 C 0.026053 6 C -0.017769 7 C -0.061259 8 C -0.062739 15 S 1.277214 16 O -0.628094 17 O -0.657090 APT charges: 1 1 C 0.057053 2 C 0.058127 3 C -0.174056 4 C -0.123763 5 C -0.124366 6 C -0.173616 7 C -0.402999 8 C -0.405178 9 H 0.155938 10 H 0.150387 11 H 0.150419 12 H 0.155847 13 H 0.165527 14 H 0.165771 15 S 1.277214 16 O -0.628094 17 O -0.657090 18 H 0.176212 19 H 0.176668 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057053 2 C 0.058127 3 C -0.018118 4 C 0.026624 5 C 0.026053 6 C -0.017769 7 C -0.061259 8 C -0.062739 15 S 1.277214 16 O -0.628094 17 O -0.657090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2747 Y= 0.0404 Z= -1.9012 Tot= 3.7867 N-N= 3.374651202661D+02 E-N=-6.030424069576D+02 KE=-3.433574965730D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.130 -0.566 79.471 32.168 -0.135 56.400 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020274 0.000005469 -0.000007829 2 6 0.000009815 -0.000003723 -0.000005350 3 6 -0.000007548 0.000021749 0.000005046 4 6 -0.000013306 -0.000008741 0.000002897 5 6 -0.000002115 -0.000000568 0.000006798 6 6 -0.000008727 -0.000013287 0.000009564 7 6 -0.003195745 -0.003438520 -0.003359614 8 6 -0.003414239 0.003606144 -0.003735946 9 1 0.000006605 0.000000211 0.000000803 10 1 -0.000003794 0.000004811 0.000002920 11 1 -0.000004507 -0.000004614 -0.000002608 12 1 0.000001771 0.000000359 -0.000003124 13 1 -0.000012903 -0.000013256 0.000007398 14 1 -0.000007073 0.000005699 0.000011042 15 16 0.006662338 -0.000163445 0.007051225 16 8 0.000002508 -0.000005999 0.000020680 17 8 -0.000001126 0.000011189 0.000007764 18 1 -0.000012797 -0.000007438 0.000000529 19 1 -0.000019429 0.000003960 -0.000012194 ------------------------------------------------------------------- Cartesian Forces: Max 0.007051225 RMS 0.001706947 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004535383 RMS 0.000676776 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 --- -0.01958 0.00492 0.00571 0.00682 0.00815 Eigenvalues --- 0.00855 0.01050 0.01314 0.01493 0.01591 Eigenvalues --- 0.01706 0.01957 0.02005 0.02224 0.02299 Eigenvalues --- 0.02547 0.02864 0.03011 0.03170 0.03486 Eigenvalues --- 0.03528 0.04203 0.06493 0.07906 0.10132 Eigenvalues --- 0.10360 0.10914 0.11042 0.11056 0.11417 Eigenvalues --- 0.14741 0.14836 0.15975 0.22860 0.23484 Eigenvalues --- 0.25888 0.26181 0.27001 0.27111 0.27498 Eigenvalues --- 0.27973 0.30186 0.36907 0.38584 0.42222 Eigenvalues --- 0.49979 0.52619 0.57696 0.61900 0.64553 Eigenvalues --- 0.70877 Eigenvectors required to have negative eigenvalues: R14 R17 D21 D11 D24 1 -0.51252 -0.51108 0.30844 -0.30625 0.24352 D14 R21 R22 A29 A36 1 -0.24229 -0.13262 -0.13078 0.10301 -0.08689 RFO step: Lambda0=1.767697961D-03 Lambda=-4.11060909D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02961392 RMS(Int)= 0.00105132 Iteration 2 RMS(Cart)= 0.00094275 RMS(Int)= 0.00034894 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00034894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77508 0.00078 0.00000 -0.01815 -0.01854 2.75655 R2 2.76231 -0.00001 0.00000 -0.00896 -0.00902 2.75330 R3 2.57891 0.00042 0.00000 0.01931 0.01925 2.59816 R4 2.76181 0.00000 0.00000 -0.00863 -0.00869 2.75312 R5 2.58003 0.00042 0.00000 0.01858 0.01839 2.59841 R6 2.55550 0.00005 0.00000 0.00517 0.00523 2.56073 R7 2.05985 0.00000 0.00000 -0.00028 -0.00028 2.05957 R8 2.74322 0.00007 0.00000 -0.00723 -0.00711 2.73611 R9 2.05903 0.00001 0.00000 -0.00011 -0.00011 2.05893 R10 2.55540 0.00004 0.00000 0.00523 0.00530 2.56070 R11 2.05904 0.00000 0.00000 -0.00009 -0.00009 2.05894 R12 2.05983 0.00000 0.00000 -0.00026 -0.00026 2.05957 R13 2.04857 0.00001 0.00000 0.00025 0.00025 2.04881 R14 4.57360 0.00423 0.00000 -0.12860 -0.12893 4.44467 R15 2.05113 -0.00006 0.00000 0.00081 0.00116 2.05228 R16 2.04887 0.00001 0.00000 0.00008 0.00008 2.04895 R17 4.54192 0.00454 0.00000 -0.09865 -0.09886 4.44306 R18 2.05182 -0.00009 0.00000 0.00034 0.00054 2.05235 R19 2.68742 0.00002 0.00000 0.00519 0.00519 2.69260 R20 2.69132 0.00000 0.00000 0.00434 0.00434 2.69566 R21 4.68255 0.00109 0.00000 -0.00984 -0.00954 4.67300 R22 4.67426 0.00119 0.00000 -0.00232 -0.00204 4.67222 A1 2.05549 -0.00007 0.00000 0.00392 0.00403 2.05953 A2 2.09810 0.00010 0.00000 -0.00905 -0.00996 2.08814 A3 2.11731 0.00000 0.00000 0.00182 0.00241 2.11972 A4 2.05588 -0.00007 0.00000 0.00370 0.00389 2.05977 A5 2.09717 0.00008 0.00000 -0.00845 -0.00950 2.08768 A6 2.11761 0.00002 0.00000 0.00160 0.00228 2.11989 A7 2.12127 -0.00001 0.00000 -0.00257 -0.00276 2.11851 A8 2.04113 0.00000 0.00000 0.00372 0.00381 2.04494 A9 2.12069 0.00001 0.00000 -0.00119 -0.00110 2.11959 A10 2.10601 0.00007 0.00000 -0.00133 -0.00133 2.10468 A11 2.12446 -0.00004 0.00000 -0.00182 -0.00182 2.12264 A12 2.05271 -0.00004 0.00000 0.00315 0.00315 2.05586 A13 2.10603 0.00008 0.00000 -0.00130 -0.00129 2.10474 A14 2.05267 -0.00003 0.00000 0.00317 0.00316 2.05583 A15 2.12448 -0.00004 0.00000 -0.00187 -0.00188 2.12261 A16 2.12133 0.00000 0.00000 -0.00262 -0.00278 2.11855 A17 2.04098 0.00000 0.00000 0.00383 0.00390 2.04488 A18 2.12078 0.00000 0.00000 -0.00125 -0.00117 2.11961 A19 2.12203 0.00011 0.00000 -0.00805 -0.00804 2.11399 A20 1.56988 0.00083 0.00000 0.03166 0.03211 1.60199 A21 2.17885 0.00008 0.00000 -0.01076 -0.01219 2.16666 A22 2.00050 -0.00027 0.00000 -0.02969 -0.02988 1.97062 A23 1.94838 0.00000 0.00000 0.00183 0.00105 1.94943 A24 2.12133 0.00011 0.00000 -0.00768 -0.00762 2.11371 A25 1.57610 0.00079 0.00000 0.02628 0.02663 1.60274 A26 2.17723 0.00010 0.00000 -0.00988 -0.01105 2.16618 A27 1.99182 -0.00021 0.00000 -0.01994 -0.02017 1.97165 A28 1.94819 0.00001 0.00000 0.00187 0.00122 1.94942 A29 1.25962 -0.00097 0.00000 0.02603 0.02540 1.28502 A30 1.98996 0.00006 0.00000 -0.01291 -0.01277 1.97719 A31 1.84946 0.00024 0.00000 0.02946 0.02905 1.87851 A32 1.16908 -0.00053 0.00000 0.02397 0.02408 1.19316 A33 1.98438 0.00007 0.00000 -0.00497 -0.00473 1.97966 A34 1.84996 0.00023 0.00000 0.02898 0.02856 1.87852 A35 1.17102 -0.00054 0.00000 0.02186 0.02232 1.19335 A36 2.26981 -0.00005 0.00000 -0.03418 -0.03424 2.23557 A37 2.43561 -0.00019 0.00000 -0.00741 -0.00792 2.42769 A38 2.43177 -0.00020 0.00000 -0.00118 -0.00139 2.43038 A39 1.45236 0.00031 0.00000 0.02986 0.02977 1.48213 A40 1.45188 0.00031 0.00000 0.03037 0.03023 1.48212 A41 0.89844 -0.00009 0.00000 0.01873 0.02001 0.91845 D1 0.00099 0.00001 0.00000 -0.00172 -0.00172 -0.00073 D2 2.97546 0.00023 0.00000 -0.02236 -0.02210 2.95336 D3 -2.97506 -0.00023 0.00000 0.02020 0.01995 -2.95512 D4 -0.00059 0.00000 0.00000 -0.00045 -0.00043 -0.00102 D5 0.01971 -0.00008 0.00000 0.00700 0.00702 0.02673 D6 -3.13633 -0.00008 0.00000 0.00340 0.00342 -3.13291 D7 2.99384 0.00017 0.00000 -0.01625 -0.01629 2.97755 D8 -0.16220 0.00017 0.00000 -0.01985 -0.01989 -0.18209 D9 2.89716 0.00026 0.00000 -0.04789 -0.04771 2.84945 D10 0.81603 -0.00004 0.00000 -0.03111 -0.03094 0.78509 D11 -0.54487 0.00107 0.00000 -0.12114 -0.12057 -0.66544 D12 -0.07293 0.00002 0.00000 -0.02534 -0.02537 -0.09830 D13 -2.15406 -0.00028 0.00000 -0.00856 -0.00860 -2.16266 D14 2.76822 0.00083 0.00000 -0.09858 -0.09823 2.66999 D15 -0.02116 0.00007 0.00000 -0.00455 -0.00456 -0.02573 D16 3.13504 0.00007 0.00000 -0.00118 -0.00120 3.13384 D17 -2.99357 -0.00017 0.00000 0.01737 0.01739 -2.97618 D18 0.16263 -0.00017 0.00000 0.02073 0.02076 0.18339 D19 -2.89742 -0.00022 0.00000 0.04740 0.04718 -2.85024 D20 -0.82276 0.00012 0.00000 0.03887 0.03856 -0.78420 D21 0.55527 -0.00113 0.00000 0.11250 0.11199 0.66727 D22 0.07103 0.00001 0.00000 0.02617 0.02619 0.09721 D23 2.14569 0.00034 0.00000 0.01763 0.01757 2.16326 D24 -2.75946 -0.00090 0.00000 0.09126 0.09100 -2.66847 D25 0.02115 -0.00007 0.00000 0.00573 0.00574 0.02689 D26 -3.12461 -0.00002 0.00000 0.00483 0.00483 -3.11978 D27 -3.13571 -0.00007 0.00000 0.00226 0.00227 -3.13345 D28 0.00171 -0.00002 0.00000 0.00135 0.00136 0.00307 D29 0.00018 0.00000 0.00000 -0.00043 -0.00043 -0.00025 D30 3.13762 0.00005 0.00000 -0.00114 -0.00114 3.13648 D31 -3.13741 -0.00005 0.00000 0.00045 0.00046 -3.13695 D32 0.00003 0.00000 0.00000 -0.00026 -0.00026 -0.00023 D33 -0.02089 0.00007 0.00000 -0.00602 -0.00603 -0.02691 D34 3.13581 0.00007 0.00000 -0.00230 -0.00231 3.13350 D35 3.12503 0.00002 0.00000 -0.00530 -0.00529 3.11974 D36 -0.00145 0.00002 0.00000 -0.00157 -0.00158 -0.00303 D37 -0.89727 0.00061 0.00000 0.02271 0.02276 -0.87451 D38 0.99806 0.00032 0.00000 0.02905 0.02888 1.02694 D39 -2.67867 0.00064 0.00000 -0.00636 -0.00682 -2.68549 D40 -1.36636 0.00066 0.00000 0.02351 0.02365 -1.34270 D41 -3.08152 0.00010 0.00000 0.02376 0.02411 -3.05741 D42 -1.18618 -0.00018 0.00000 0.03010 0.03023 -1.15596 D43 1.42027 0.00013 0.00000 -0.00531 -0.00547 1.41480 D44 2.73259 0.00016 0.00000 0.02455 0.02500 2.75759 D45 0.89720 -0.00059 0.00000 -0.02271 -0.02289 0.87431 D46 -1.00538 -0.00030 0.00000 -0.01854 -0.01865 -1.02403 D47 2.67793 -0.00061 0.00000 0.00701 0.00735 2.68527 D48 1.36452 -0.00063 0.00000 -0.02168 -0.02212 1.34240 D49 3.08131 -0.00010 0.00000 -0.02341 -0.02367 3.05764 D50 1.17873 0.00019 0.00000 -0.01924 -0.01943 1.15931 D51 -1.42115 -0.00012 0.00000 0.00631 0.00656 -1.41458 D52 -2.73455 -0.00014 0.00000 -0.02238 -0.02291 -2.75745 Item Value Threshold Converged? Maximum Force 0.004535 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.144013 0.001800 NO RMS Displacement 0.029621 0.001200 NO Predicted change in Energy= 7.475586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306594 0.208527 0.007829 2 6 0 -1.302360 1.667103 -0.010880 3 6 0 -2.442594 2.362267 0.571469 4 6 0 -3.493927 1.682408 1.089858 5 6 0 -3.497933 0.234656 1.109035 6 6 0 -2.450589 -0.464565 0.608677 7 6 0 -0.163900 -0.479120 -0.326400 8 6 0 -0.154957 2.338828 -0.361496 9 1 0 -2.421635 3.451844 0.556746 10 1 0 -4.357569 2.198397 1.508150 11 1 0 -4.364310 -0.265261 1.540990 12 1 0 -2.435723 -1.554249 0.622791 13 1 0 -0.044741 -1.525918 -0.070524 14 1 0 -0.030049 3.391361 -0.133063 15 16 0 1.166067 0.943008 0.992967 16 8 0 0.783708 0.958796 2.365480 17 8 0 2.483741 0.932138 0.446640 18 1 0 0.520136 -0.178076 -1.114379 19 1 0 0.526792 2.013751 -1.141922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458703 0.000000 3 C 2.499357 1.456886 0.000000 4 C 2.850884 2.452514 1.355078 0.000000 5 C 2.452612 2.850729 2.435046 1.447885 0.000000 6 C 1.456982 2.499257 2.827088 2.435074 1.355064 7 C 1.374888 2.449882 3.751280 4.215101 3.699423 8 C 2.449663 1.375020 2.470680 3.699465 4.214913 9 H 3.473288 2.181805 1.089878 2.136568 3.437112 10 H 3.939416 3.453118 2.138072 1.089536 2.180492 11 H 3.453214 3.939272 3.396596 2.180482 1.089546 12 H 2.181854 3.473206 3.916858 3.437135 2.136564 13 H 2.146325 3.432280 4.613007 4.851467 4.051607 14 H 3.432179 2.146338 2.715838 4.051482 4.851166 15 S 2.761161 2.761369 3.900564 4.719285 4.718912 16 O 3.238948 3.240442 3.949333 4.522056 4.520562 17 O 3.883659 3.883820 5.131241 6.058808 6.058521 18 H 2.178475 2.818491 4.251258 4.942951 4.610727 19 H 2.818167 2.178353 3.445930 4.610512 4.942712 6 7 8 9 10 6 C 0.000000 7 C 2.470533 0.000000 8 C 3.751023 2.818181 0.000000 9 H 3.916860 4.618419 2.686969 0.000000 10 H 3.396614 5.302974 4.601874 2.494822 0.000000 11 H 2.138050 4.601775 5.302771 4.308084 2.463886 12 H 1.089877 2.686642 4.618090 5.006548 4.308097 13 H 2.715859 1.084184 3.877250 5.551684 5.912970 14 H 4.612738 3.877618 1.084255 2.489814 4.779558 15 S 3.899890 2.352018 2.351168 4.399563 5.687879 16 O 3.946263 3.195588 3.197183 4.445338 5.357644 17 O 5.130755 3.098264 3.097513 5.515773 7.038021 18 H 3.446187 1.086022 2.712450 4.962156 6.026383 19 H 4.251052 2.712294 1.086058 3.694158 5.560033 11 12 13 14 15 11 H 0.000000 12 H 2.494800 0.000000 13 H 4.779635 2.489635 0.000000 14 H 5.912627 5.551363 4.917698 0.000000 15 S 5.687294 4.398433 2.948332 2.948401 0.000000 16 O 5.355388 4.440393 3.576905 3.580823 1.424865 17 O 7.037554 5.514914 3.564087 3.564123 1.426484 18 H 5.560252 3.694417 1.795939 3.742534 2.472846 19 H 6.026176 4.961988 3.742164 1.796017 2.472431 16 17 18 19 16 O 0.000000 17 O 2.563742 0.000000 18 H 3.670337 2.743191 0.000000 19 H 3.671622 2.742820 2.192009 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656279 0.728301 -0.645975 2 6 0 0.656719 -0.730400 -0.644044 3 6 0 1.802629 -1.413606 -0.058691 4 6 0 2.854754 -0.723122 0.443804 5 6 0 2.854125 0.724762 0.442496 6 6 0 1.801571 1.413481 -0.061484 7 6 0 -0.490608 1.407494 -0.983117 8 6 0 -0.490516 -1.410683 -0.978332 9 1 0 1.785156 -2.503343 -0.057890 10 1 0 3.722526 -1.230377 0.864225 11 1 0 3.721380 1.233508 0.862204 12 1 0 1.783215 2.503202 -0.062684 13 1 0 -0.611694 2.457421 -0.741359 14 1 0 -0.610627 -2.460272 -0.734311 15 16 0 -1.808129 -0.000064 0.364069 16 8 0 -1.417662 0.004794 1.734380 17 8 0 -3.129019 -0.001138 -0.174545 18 1 0 -1.178271 1.093144 -1.762698 19 1 0 -1.177901 -1.098863 -1.759223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0173496 0.7019596 0.6546876 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 337.8944438653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\TS comp\EX3\Che_split_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007816 -0.000376 -0.001046 Ang= 0.90 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) = 0.394149987454E-02 A.U. after 17 cycles NFock= 16 Conv=0.48D-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 -0.002485604 0.001926788 0.001037868 2 6 -0.002348650 -0.001894635 0.001076693 3 6 0.000814349 -0.000044510 -0.000682449 4 6 -0.000443843 -0.000941592 0.000191930 5 6 -0.000445604 0.000949650 0.000172766 6 6 0.000833258 0.000028827 -0.000719315 7 6 0.003584822 -0.000225219 0.000896531 8 6 0.003419925 0.000280909 0.000794420 9 1 0.000012493 -0.000017630 0.000014712 10 1 0.000023032 -0.000013853 0.000014893 11 1 0.000024779 0.000014405 0.000015178 12 1 0.000011104 0.000016907 0.000014791 13 1 -0.000122749 -0.000102958 -0.000103165 14 1 -0.000084984 0.000055567 -0.000068462 15 16 -0.002064944 -0.000076240 -0.001428693 16 8 0.000161681 0.000035265 -0.000273791 17 8 -0.000287591 0.000017803 0.000016418 18 1 -0.000319419 -0.000124882 -0.000498711 19 1 -0.000282055 0.000115399 -0.000471613 ------------------------------------------------------------------- Cartesian Forces: Max 0.003584822 RMS 0.001018868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002312590 RMS 0.000422459 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 --- -0.03151 0.00493 0.00571 0.00684 0.00815 Eigenvalues --- 0.00857 0.01050 0.01314 0.01583 0.01609 Eigenvalues --- 0.01713 0.01957 0.02035 0.02224 0.02299 Eigenvalues --- 0.02546 0.02864 0.03011 0.03161 0.03485 Eigenvalues --- 0.03549 0.04263 0.06480 0.07883 0.10112 Eigenvalues --- 0.10360 0.10913 0.11041 0.11055 0.11409 Eigenvalues --- 0.14741 0.14834 0.15966 0.22847 0.23472 Eigenvalues --- 0.25886 0.26180 0.26993 0.27108 0.27497 Eigenvalues --- 0.27973 0.30168 0.36770 0.38582 0.42218 Eigenvalues --- 0.49979 0.52613 0.57689 0.61733 0.64552 Eigenvalues --- 0.70870 Eigenvectors required to have negative eigenvalues: R14 R17 D11 D21 D14 1 -0.52408 -0.51703 -0.30235 0.30117 -0.24831 D24 R21 R22 A29 R1 1 0.24704 -0.11539 -0.11311 0.10700 -0.08249 RFO step: Lambda0=2.315719717D-04 Lambda=-7.67463313D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00793788 RMS(Int)= 0.00006744 Iteration 2 RMS(Cart)= 0.00007109 RMS(Int)= 0.00002528 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75655 -0.00116 0.00000 0.00284 0.00281 2.75936 R2 2.75330 -0.00063 0.00000 0.00092 0.00091 2.75421 R3 2.59816 0.00231 0.00000 -0.00179 -0.00180 2.59636 R4 2.75312 -0.00060 0.00000 0.00107 0.00106 2.75418 R5 2.59841 0.00225 0.00000 -0.00192 -0.00194 2.59647 R6 2.56073 0.00047 0.00000 -0.00047 -0.00047 2.56026 R7 2.05957 -0.00002 0.00000 0.00005 0.00005 2.05962 R8 2.73611 -0.00081 0.00000 0.00033 0.00033 2.73644 R9 2.05893 -0.00002 0.00000 -0.00001 -0.00001 2.05892 R10 2.56070 0.00048 0.00000 -0.00045 -0.00045 2.56025 R11 2.05894 -0.00002 0.00000 -0.00002 -0.00002 2.05892 R12 2.05957 -0.00002 0.00000 0.00004 0.00004 2.05961 R13 2.04881 0.00006 0.00000 -0.00040 -0.00040 2.04841 R14 4.44467 -0.00133 0.00000 0.03896 0.03896 4.48363 R15 2.05228 0.00005 0.00000 -0.00036 -0.00035 2.05193 R16 2.04895 0.00003 0.00000 -0.00053 -0.00053 2.04842 R17 4.44306 -0.00131 0.00000 0.03869 0.03869 4.48175 R18 2.05235 0.00006 0.00000 -0.00037 -0.00036 2.05199 R19 2.69260 -0.00031 0.00000 -0.00221 -0.00221 2.69040 R20 2.69566 -0.00027 0.00000 -0.00178 -0.00178 2.69388 R21 4.67300 -0.00004 0.00000 0.01595 0.01596 4.68896 R22 4.67222 -0.00005 0.00000 0.01641 0.01642 4.68864 A1 2.05953 0.00016 0.00000 -0.00063 -0.00063 2.05890 A2 2.08814 -0.00012 0.00000 0.00397 0.00390 2.09204 A3 2.11972 -0.00003 0.00000 -0.00161 -0.00159 2.11813 A4 2.05977 0.00013 0.00000 -0.00086 -0.00085 2.05892 A5 2.08768 -0.00009 0.00000 0.00440 0.00432 2.09200 A6 2.11989 -0.00004 0.00000 -0.00177 -0.00175 2.11815 A7 2.11851 0.00002 0.00000 0.00072 0.00071 2.11922 A8 2.04494 -0.00002 0.00000 -0.00056 -0.00056 2.04438 A9 2.11959 -0.00001 0.00000 -0.00014 -0.00014 2.11945 A10 2.10468 -0.00016 0.00000 0.00010 0.00010 2.10477 A11 2.12264 0.00009 0.00000 0.00015 0.00015 2.12278 A12 2.05586 0.00008 0.00000 -0.00024 -0.00024 2.05562 A13 2.10474 -0.00017 0.00000 0.00004 0.00004 2.10477 A14 2.05583 0.00008 0.00000 -0.00022 -0.00022 2.05561 A15 2.12261 0.00009 0.00000 0.00018 0.00018 2.12279 A16 2.11855 0.00002 0.00000 0.00068 0.00068 2.11923 A17 2.04488 -0.00001 0.00000 -0.00051 -0.00051 2.04437 A18 2.11961 -0.00001 0.00000 -0.00016 -0.00015 2.11946 A19 2.11399 -0.00005 0.00000 0.00152 0.00154 2.11553 A20 1.60199 -0.00033 0.00000 -0.00966 -0.00964 1.59235 A21 2.16666 -0.00035 0.00000 0.00052 0.00045 2.16711 A22 1.97062 0.00029 0.00000 0.00923 0.00921 1.97983 A23 1.94943 0.00021 0.00000 0.00180 0.00178 1.95121 A24 2.11371 -0.00003 0.00000 0.00180 0.00181 2.11553 A25 1.60274 -0.00034 0.00000 -0.01009 -0.01007 1.59267 A26 2.16618 -0.00033 0.00000 0.00088 0.00080 2.16698 A27 1.97165 0.00025 0.00000 0.00758 0.00756 1.97921 A28 1.94942 0.00019 0.00000 0.00181 0.00177 1.95119 A29 1.28502 0.00062 0.00000 -0.00748 -0.00752 1.27750 A30 1.97719 0.00004 0.00000 0.00757 0.00757 1.98476 A31 1.87851 -0.00023 0.00000 -0.01211 -0.01216 1.86635 A32 1.19316 0.00029 0.00000 -0.00817 -0.00814 1.18502 A33 1.97966 0.00001 0.00000 0.00393 0.00394 1.98360 A34 1.87852 -0.00024 0.00000 -0.01222 -0.01227 1.86625 A35 1.19335 0.00028 0.00000 -0.00824 -0.00821 1.18514 A36 2.23557 0.00004 0.00000 0.01080 0.01081 2.24638 A37 2.42769 0.00010 0.00000 0.00539 0.00537 2.43306 A38 2.43038 0.00007 0.00000 0.00158 0.00158 2.43196 A39 1.48213 -0.00015 0.00000 -0.01147 -0.01150 1.47063 A40 1.48212 -0.00017 0.00000 -0.01155 -0.01159 1.47053 A41 0.91845 0.00004 0.00000 -0.00737 -0.00730 0.91115 D1 -0.00073 0.00001 0.00000 0.00088 0.00088 0.00015 D2 2.95336 -0.00001 0.00000 0.01103 0.01106 2.96442 D3 -2.95512 0.00003 0.00000 -0.00903 -0.00906 -2.96418 D4 -0.00102 0.00001 0.00000 0.00112 0.00112 0.00010 D5 0.02673 0.00000 0.00000 -0.00162 -0.00162 0.02512 D6 -3.13291 0.00002 0.00000 -0.00062 -0.00061 -3.13352 D7 2.97755 -0.00003 0.00000 0.00911 0.00910 2.98665 D8 -0.18209 -0.00001 0.00000 0.01011 0.01010 -0.17199 D9 2.84945 0.00003 0.00000 0.01489 0.01491 2.86436 D10 0.78509 -0.00006 0.00000 0.00984 0.00987 0.79496 D11 -0.66544 -0.00056 0.00000 0.02827 0.02829 -0.63714 D12 -0.09830 0.00003 0.00000 0.00449 0.00450 -0.09381 D13 -2.16266 -0.00006 0.00000 -0.00055 -0.00055 -2.16321 D14 2.66999 -0.00057 0.00000 0.01787 0.01788 2.68787 D15 -0.02573 -0.00001 0.00000 0.00041 0.00041 -0.02532 D16 3.13384 -0.00002 0.00000 -0.00052 -0.00053 3.13331 D17 -2.97618 0.00001 0.00000 -0.01064 -0.01063 -2.98680 D18 0.18339 0.00000 0.00000 -0.01158 -0.01156 0.17183 D19 -2.85024 0.00000 0.00000 -0.01412 -0.01414 -2.86438 D20 -0.78420 0.00005 0.00000 -0.01130 -0.01133 -0.79552 D21 0.66727 0.00054 0.00000 -0.02959 -0.02962 0.63765 D22 0.09721 0.00001 0.00000 -0.00347 -0.00347 0.09374 D23 2.16326 0.00006 0.00000 -0.00065 -0.00066 2.16260 D24 -2.66847 0.00054 0.00000 -0.01894 -0.01895 -2.68741 D25 0.02689 0.00000 0.00000 -0.00101 -0.00101 0.02588 D26 -3.11978 -0.00002 0.00000 -0.00102 -0.00102 -3.12080 D27 -3.13345 0.00001 0.00000 -0.00004 -0.00003 -3.13348 D28 0.00307 -0.00001 0.00000 -0.00005 -0.00005 0.00302 D29 -0.00025 0.00000 0.00000 0.00029 0.00029 0.00004 D30 3.13648 -0.00002 0.00000 0.00026 0.00025 3.13673 D31 -3.13695 0.00002 0.00000 0.00030 0.00030 -3.13665 D32 -0.00023 0.00000 0.00000 0.00027 0.00027 0.00004 D33 -0.02691 0.00000 0.00000 0.00105 0.00105 -0.02587 D34 3.13350 -0.00002 0.00000 0.00001 0.00000 3.13350 D35 3.11974 0.00002 0.00000 0.00108 0.00108 3.12082 D36 -0.00303 0.00000 0.00000 0.00004 0.00004 -0.00299 D37 -0.87451 -0.00028 0.00000 -0.00635 -0.00632 -0.88084 D38 1.02694 -0.00005 0.00000 -0.00591 -0.00592 1.02102 D39 -2.68549 -0.00023 0.00000 0.00595 0.00589 -2.67960 D40 -1.34270 -0.00019 0.00000 -0.00497 -0.00496 -1.34766 D41 -3.05741 -0.00014 0.00000 -0.00597 -0.00592 -3.06333 D42 -1.15596 0.00009 0.00000 -0.00552 -0.00551 -1.16147 D43 1.41480 -0.00009 0.00000 0.00634 0.00629 1.42109 D44 2.75759 -0.00005 0.00000 -0.00458 -0.00455 2.75304 D45 0.87431 0.00028 0.00000 0.00659 0.00656 0.88087 D46 -1.02403 0.00002 0.00000 0.00156 0.00156 -1.02247 D47 2.68527 0.00025 0.00000 -0.00557 -0.00551 2.67976 D48 1.34240 0.00019 0.00000 0.00523 0.00521 1.34761 D49 3.05764 0.00014 0.00000 0.00573 0.00568 3.06333 D50 1.15931 -0.00012 0.00000 0.00071 0.00069 1.15999 D51 -1.41458 0.00011 0.00000 -0.00643 -0.00639 -1.42097 D52 -2.75745 0.00005 0.00000 0.00437 0.00434 -2.75312 Item Value Threshold Converged? Maximum Force 0.002313 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.037605 0.001800 NO RMS Displacement 0.007941 0.001200 NO Predicted change in Energy= 7.818072D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303981 0.207453 0.009605 2 6 0 -1.299392 1.667520 -0.008902 3 6 0 -2.440787 2.362043 0.573346 4 6 0 -3.492109 1.682308 1.091273 5 6 0 -3.496725 0.234371 1.109524 6 6 0 -2.449783 -0.464887 0.609024 7 6 0 -0.167729 -0.484686 -0.333293 8 6 0 -0.158800 2.343565 -0.369280 9 1 0 -2.419613 3.451650 0.559403 10 1 0 -4.355598 2.198158 1.510043 11 1 0 -4.363470 -0.265242 1.541059 12 1 0 -2.435562 -1.554611 0.622531 13 1 0 -0.054987 -1.535023 -0.090243 14 1 0 -0.039380 3.399004 -0.152963 15 16 0 1.169184 0.943378 1.009348 16 8 0 0.786874 0.963502 2.380606 17 8 0 2.480123 0.932372 0.449449 18 1 0 0.524392 -0.174077 -1.110167 19 1 0 0.530906 2.009093 -1.138398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460192 0.000000 3 C 2.500478 1.457449 0.000000 4 C 2.851861 2.453286 1.354831 0.000000 5 C 2.453298 2.851853 2.435052 1.448059 0.000000 6 C 1.457465 2.500478 2.827170 2.435048 1.354826 7 C 1.373937 2.453137 3.754018 4.216249 3.698781 8 C 2.453156 1.373995 2.469079 3.698841 4.216315 9 H 3.474439 2.181968 1.089902 2.136283 3.437104 10 H 3.940379 3.453862 2.137934 1.089533 2.180490 11 H 3.453877 3.940371 3.396440 2.180488 1.089533 12 H 2.181977 3.474438 3.916967 3.437100 2.136279 13 H 2.146201 3.436778 4.617307 4.853969 4.051637 14 H 3.436808 2.146258 2.714695 4.051729 4.854072 15 S 2.767240 2.766782 3.903153 4.720210 4.720534 16 O 3.250374 3.249291 3.954732 4.526451 4.527306 17 O 3.877940 3.877533 5.125882 6.053255 6.053563 18 H 2.177706 2.816106 4.249518 4.942144 4.611208 19 H 2.816137 2.177711 3.447550 4.611168 4.942125 6 7 8 9 10 6 C 0.000000 7 C 2.469032 0.000000 8 C 3.754076 2.828494 0.000000 9 H 3.916968 4.621972 2.683576 0.000000 10 H 3.396436 5.304129 4.600665 2.494594 0.000000 11 H 2.137931 4.600608 5.304199 4.307843 2.463608 12 H 1.089900 2.683543 4.622025 5.006684 4.307841 13 H 2.714629 1.083971 3.889998 5.557014 5.915473 14 H 4.617393 3.889992 1.083977 2.485105 4.778845 15 S 3.903894 2.372633 2.371641 4.401515 5.687564 16 O 3.956607 3.220832 3.218812 4.448507 5.359783 17 O 5.126575 3.103524 3.102531 5.510559 7.032365 18 H 3.447593 1.085837 2.711860 4.959891 6.025554 19 H 4.249536 2.712050 1.085867 3.697169 5.561286 11 12 13 14 15 11 H 0.000000 12 H 2.494594 0.000000 13 H 4.778758 2.485069 0.000000 14 H 5.915587 5.557102 4.934451 0.000000 15 S 5.688035 4.402700 2.974923 2.973498 0.000000 16 O 5.361035 4.451495 3.613371 3.610172 1.423698 17 O 7.032828 5.511715 3.578560 3.577019 1.425541 18 H 5.561341 3.697221 1.796691 3.741789 2.481291 19 H 6.025529 4.959918 3.742012 1.796709 2.481120 16 17 18 19 16 O 0.000000 17 O 2.568546 0.000000 18 H 3.680825 2.735236 0.000000 19 H 3.679969 2.734965 2.183362 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656229 0.731035 -0.644576 2 6 0 0.655734 -0.729156 -0.646122 3 6 0 1.801088 -1.413663 -0.059801 4 6 0 2.852236 -0.725009 0.446569 5 6 0 2.852791 0.723049 0.448000 6 6 0 1.802155 1.413506 -0.056961 7 6 0 -0.483156 1.415952 -0.991556 8 6 0 -0.484155 -1.412541 -0.994690 9 1 0 1.782968 -2.503413 -0.061026 10 1 0 3.718618 -1.233534 0.868312 11 1 0 3.719582 1.230072 0.870712 12 1 0 1.784878 2.503269 -0.056051 13 1 0 -0.598057 2.468720 -0.760322 14 1 0 -0.599828 -2.465727 -0.765728 15 16 0 -1.811396 -0.000171 0.372176 16 8 0 -1.424340 -0.003293 1.742247 17 8 0 -3.124269 0.000651 -0.183280 18 1 0 -1.177044 1.094399 -1.762377 19 1 0 -1.177438 -1.088961 -1.765250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0020222 0.7008698 0.6546095 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 337.6622355941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\TS comp\EX3\Che_split_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001443 0.000607 0.000135 Ang= -0.18 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) = 0.399790487495E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-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 0.000440296 -0.000371193 -0.000179605 2 6 0.000452309 0.000377746 -0.000199411 3 6 -0.000165813 0.000018950 0.000139325 4 6 0.000084989 0.000185344 -0.000033888 5 6 0.000082213 -0.000186859 -0.000029338 6 6 -0.000166147 -0.000014786 0.000142450 7 6 -0.000738526 -0.000026125 -0.000250786 8 6 -0.000749805 0.000015033 -0.000254568 9 1 -0.000001444 0.000003135 -0.000002714 10 1 -0.000005161 0.000002130 -0.000002529 11 1 -0.000005024 -0.000001992 -0.000002709 12 1 -0.000001519 -0.000003054 -0.000002518 13 1 0.000032101 0.000018827 0.000018962 14 1 0.000026285 -0.000017519 0.000016676 15 16 0.000522580 0.000014722 0.000340211 16 8 -0.000052252 -0.000012648 0.000046492 17 8 0.000069471 -0.000006506 0.000007160 18 1 0.000090618 0.000039177 0.000122854 19 1 0.000084832 -0.000034382 0.000123937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749805 RMS 0.000214335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411630 RMS 0.000087192 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 --- -0.04077 0.00495 0.00572 0.00691 0.00823 Eigenvalues --- 0.00855 0.01050 0.01315 0.01571 0.01597 Eigenvalues --- 0.01726 0.01957 0.02138 0.02224 0.02300 Eigenvalues --- 0.02547 0.02864 0.03023 0.03186 0.03486 Eigenvalues --- 0.03567 0.04314 0.06485 0.07893 0.10165 Eigenvalues --- 0.10360 0.10913 0.11042 0.11056 0.11413 Eigenvalues --- 0.14741 0.14835 0.15972 0.22852 0.23476 Eigenvalues --- 0.25886 0.26181 0.26995 0.27109 0.27497 Eigenvalues --- 0.27973 0.30170 0.36771 0.38583 0.42218 Eigenvalues --- 0.49979 0.52612 0.57693 0.61719 0.64552 Eigenvalues --- 0.70870 Eigenvectors required to have negative eigenvalues: R14 R17 D21 D11 D24 1 -0.52543 -0.52396 0.29905 -0.29833 0.24567 D14 R21 R22 A29 R5 1 -0.24513 -0.11095 -0.11093 0.11065 0.08984 RFO step: Lambda0=1.053840516D-05 Lambda=-3.31620142D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158199 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75936 0.00025 0.00000 -0.00062 -0.00063 2.75874 R2 2.75421 0.00013 0.00000 -0.00028 -0.00028 2.75393 R3 2.59636 -0.00039 0.00000 0.00062 0.00062 2.59698 R4 2.75418 0.00013 0.00000 -0.00026 -0.00026 2.75392 R5 2.59647 -0.00041 0.00000 0.00053 0.00053 2.59700 R6 2.56026 -0.00009 0.00000 0.00014 0.00015 2.56040 R7 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05960 R8 2.73644 0.00017 0.00000 -0.00014 -0.00014 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56025 -0.00009 0.00000 0.00015 0.00015 2.56040 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05961 0.00000 0.00000 -0.00002 -0.00002 2.05960 R13 2.04841 -0.00001 0.00000 0.00006 0.00006 2.04847 R14 4.48363 0.00033 0.00000 -0.00829 -0.00829 4.47534 R15 2.05193 0.00000 0.00000 0.00009 0.00009 2.05203 R16 2.04842 -0.00001 0.00000 0.00005 0.00005 2.04847 R17 4.48175 0.00034 0.00000 -0.00662 -0.00662 4.47513 R18 2.05199 0.00000 0.00000 0.00005 0.00005 2.05204 R19 2.69040 0.00006 0.00000 0.00042 0.00042 2.69082 R20 2.69388 0.00006 0.00000 0.00031 0.00031 2.69419 R21 4.68896 0.00000 0.00000 -0.00354 -0.00354 4.68542 R22 4.68864 0.00000 0.00000 -0.00325 -0.00325 4.68539 A1 2.05890 -0.00003 0.00000 0.00018 0.00018 2.05908 A2 2.09204 0.00001 0.00000 -0.00082 -0.00083 2.09121 A3 2.11813 0.00001 0.00000 0.00035 0.00035 2.11848 A4 2.05892 -0.00003 0.00000 0.00017 0.00017 2.05909 A5 2.09200 0.00002 0.00000 -0.00080 -0.00081 2.09119 A6 2.11815 0.00001 0.00000 0.00035 0.00035 2.11849 A7 2.11922 -0.00001 0.00000 -0.00017 -0.00017 2.11905 A8 2.04438 0.00000 0.00000 0.00014 0.00014 2.04452 A9 2.11945 0.00000 0.00000 0.00003 0.00003 2.11948 A10 2.10477 0.00004 0.00000 -0.00001 -0.00001 2.10476 A11 2.12278 -0.00002 0.00000 -0.00005 -0.00005 2.12273 A12 2.05562 -0.00002 0.00000 0.00006 0.00006 2.05568 A13 2.10477 0.00003 0.00000 -0.00001 -0.00001 2.10477 A14 2.05561 -0.00002 0.00000 0.00006 0.00006 2.05567 A15 2.12279 -0.00002 0.00000 -0.00005 -0.00005 2.12273 A16 2.11923 -0.00001 0.00000 -0.00017 -0.00017 2.11905 A17 2.04437 0.00000 0.00000 0.00014 0.00014 2.04452 A18 2.11946 0.00000 0.00000 0.00003 0.00003 2.11948 A19 2.11553 0.00001 0.00000 -0.00030 -0.00030 2.11522 A20 1.59235 0.00008 0.00000 0.00194 0.00194 1.59429 A21 2.16711 0.00008 0.00000 -0.00019 -0.00019 2.16692 A22 1.97983 -0.00006 0.00000 -0.00183 -0.00183 1.97800 A23 1.95121 -0.00004 0.00000 -0.00028 -0.00028 1.95093 A24 2.11553 0.00000 0.00000 -0.00031 -0.00031 2.11522 A25 1.59267 0.00009 0.00000 0.00167 0.00167 1.59434 A26 2.16698 0.00008 0.00000 -0.00009 -0.00010 2.16688 A27 1.97921 -0.00006 0.00000 -0.00122 -0.00122 1.97799 A28 1.95119 -0.00004 0.00000 -0.00026 -0.00026 1.95093 A29 1.27750 -0.00013 0.00000 0.00144 0.00144 1.27893 A30 1.98476 -0.00002 0.00000 -0.00237 -0.00237 1.98238 A31 1.86635 0.00006 0.00000 0.00295 0.00295 1.86929 A32 1.18502 -0.00006 0.00000 0.00153 0.00153 1.18655 A33 1.98360 -0.00001 0.00000 -0.00110 -0.00110 1.98250 A34 1.86625 0.00006 0.00000 0.00304 0.00304 1.86929 A35 1.18514 -0.00006 0.00000 0.00143 0.00143 1.18657 A36 2.24638 -0.00001 0.00000 -0.00206 -0.00206 2.24432 A37 2.43306 -0.00003 0.00000 -0.00187 -0.00187 2.43119 A38 2.43196 -0.00002 0.00000 -0.00063 -0.00063 2.43132 A39 1.47063 0.00004 0.00000 0.00292 0.00292 1.47355 A40 1.47053 0.00004 0.00000 0.00302 0.00301 1.47354 A41 0.91115 0.00000 0.00000 0.00124 0.00124 0.91239 D1 0.00015 0.00000 0.00000 -0.00016 -0.00016 -0.00001 D2 2.96442 0.00001 0.00000 -0.00188 -0.00188 2.96254 D3 -2.96418 -0.00001 0.00000 0.00160 0.00160 -2.96258 D4 0.00010 0.00000 0.00000 -0.00013 -0.00013 -0.00002 D5 0.02512 0.00000 0.00000 0.00023 0.00023 0.02535 D6 -3.13352 0.00000 0.00000 0.00013 0.00013 -3.13339 D7 2.98665 0.00000 0.00000 -0.00168 -0.00168 2.98497 D8 -0.17199 0.00000 0.00000 -0.00178 -0.00178 -0.17377 D9 2.86436 -0.00001 0.00000 -0.00265 -0.00265 2.86171 D10 0.79496 0.00001 0.00000 -0.00167 -0.00167 0.79329 D11 -0.63714 0.00014 0.00000 -0.00543 -0.00542 -0.64257 D12 -0.09381 -0.00001 0.00000 -0.00081 -0.00081 -0.09462 D13 -2.16321 0.00001 0.00000 0.00017 0.00017 -2.16303 D14 2.68787 0.00014 0.00000 -0.00358 -0.00358 2.68429 D15 -0.02532 0.00000 0.00000 -0.00001 -0.00001 -0.02534 D16 3.13331 0.00000 0.00000 0.00009 0.00009 3.13341 D17 -2.98680 0.00000 0.00000 0.00186 0.00186 -2.98494 D18 0.17183 0.00000 0.00000 0.00197 0.00197 0.17380 D19 -2.86438 0.00000 0.00000 0.00264 0.00264 -2.86175 D20 -0.79552 0.00000 0.00000 0.00221 0.00221 -0.79331 D21 0.63765 -0.00014 0.00000 0.00503 0.00503 0.64268 D22 0.09374 0.00001 0.00000 0.00083 0.00083 0.09457 D23 2.16260 0.00000 0.00000 0.00040 0.00040 2.16300 D24 -2.68741 -0.00014 0.00000 0.00322 0.00322 -2.68419 D25 0.02588 0.00000 0.00000 0.00012 0.00012 0.02600 D26 -3.12080 0.00000 0.00000 0.00012 0.00012 -3.12068 D27 -3.13348 0.00000 0.00000 0.00000 0.00001 -3.13348 D28 0.00302 0.00000 0.00000 0.00001 0.00001 0.00302 D29 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D30 3.13673 0.00000 0.00000 -0.00004 -0.00004 3.13669 D31 -3.13665 0.00000 0.00000 -0.00005 -0.00005 -3.13670 D32 0.00004 0.00000 0.00000 -0.00005 -0.00005 0.00000 D33 -0.02587 0.00000 0.00000 -0.00013 -0.00013 -0.02600 D34 3.13350 0.00000 0.00000 -0.00002 -0.00002 3.13348 D35 3.12082 0.00000 0.00000 -0.00014 -0.00014 3.12068 D36 -0.00299 0.00000 0.00000 -0.00003 -0.00003 -0.00302 D37 -0.88084 0.00006 0.00000 0.00107 0.00108 -0.87976 D38 1.02102 0.00001 0.00000 0.00078 0.00078 1.02180 D39 -2.67960 0.00004 0.00000 -0.00183 -0.00183 -2.68143 D40 -1.34766 0.00004 0.00000 0.00084 0.00084 -1.34682 D41 -3.06333 0.00003 0.00000 0.00097 0.00097 -3.06236 D42 -1.16147 -0.00003 0.00000 0.00067 0.00068 -1.16079 D43 1.42109 0.00001 0.00000 -0.00193 -0.00194 1.41916 D44 2.75304 0.00001 0.00000 0.00073 0.00073 2.75377 D45 0.88087 -0.00006 0.00000 -0.00111 -0.00111 0.87976 D46 -1.02247 0.00001 0.00000 0.00081 0.00081 -1.02166 D47 2.67976 -0.00005 0.00000 0.00167 0.00168 2.68144 D48 1.34761 -0.00004 0.00000 -0.00080 -0.00080 1.34681 D49 3.06333 -0.00003 0.00000 -0.00096 -0.00096 3.06237 D50 1.15999 0.00004 0.00000 0.00096 0.00096 1.16095 D51 -1.42097 -0.00002 0.00000 0.00182 0.00183 -1.41914 D52 -2.75312 -0.00001 0.00000 -0.00065 -0.00065 -2.75377 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.006890 0.001800 NO RMS Displacement 0.001582 0.001200 NO Predicted change in Energy= 3.612445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304464 0.207790 0.009411 2 6 0 -1.300027 1.667525 -0.009259 3 6 0 -2.441208 2.362154 0.572937 4 6 0 -3.492466 1.682337 1.091086 5 6 0 -3.496866 0.234474 1.109617 6 6 0 -2.449804 -0.464759 0.609114 7 6 0 -0.166811 -0.483434 -0.331986 8 6 0 -0.158186 2.342843 -0.368114 9 1 0 -2.420155 3.451750 0.558768 10 1 0 -4.355983 2.198197 1.509788 11 1 0 -4.363469 -0.265243 1.541320 12 1 0 -2.435378 -1.554470 0.622834 13 1 0 -0.052744 -1.533117 -0.086597 14 1 0 -0.037727 3.397755 -0.149674 15 16 0 1.168643 0.943068 1.006018 16 8 0 0.785189 0.961659 2.377210 17 8 0 2.481320 0.931974 0.449788 18 1 0 0.523542 -0.174479 -1.111158 19 1 0 0.530155 2.009869 -1.139137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459861 0.000000 3 C 2.500206 1.457311 0.000000 4 C 2.851607 2.453114 1.354907 0.000000 5 C 2.453119 2.851599 2.435048 1.447988 0.000000 6 C 1.457316 2.500202 2.827158 2.435049 1.354906 7 C 1.374262 2.452541 3.753550 4.216121 3.699038 8 C 2.452535 1.374275 2.469441 3.699048 4.216123 9 H 3.474167 2.181926 1.089892 2.136361 3.437093 10 H 3.940129 3.453691 2.137974 1.089534 2.180464 11 H 3.453696 3.940122 3.396478 2.180464 1.089534 12 H 2.181929 3.474163 3.916945 3.437094 2.136361 13 H 2.146341 3.435957 4.616587 4.853635 4.051825 14 H 3.435958 2.146350 2.715025 4.051836 4.853639 15 S 2.765884 2.765856 3.902869 4.720137 4.720150 16 O 3.246758 3.246785 3.953027 4.524581 4.524554 17 O 3.879502 3.879478 5.127559 6.054786 6.054799 18 H 2.177937 2.816481 4.249756 4.942263 4.611157 19 H 2.816465 2.177933 3.447361 4.611145 4.942249 6 7 8 9 10 6 C 0.000000 7 C 2.469428 0.000000 8 C 3.753547 2.826520 0.000000 9 H 3.916945 4.621328 2.684267 0.000000 10 H 3.396479 5.304002 4.600971 2.494647 0.000000 11 H 2.137973 4.600959 5.304003 4.307890 2.463653 12 H 1.089892 2.684249 4.621322 5.006653 4.307890 13 H 2.715014 1.084002 3.887599 5.556080 5.915151 14 H 4.616589 3.887612 1.084005 2.486115 4.779130 15 S 3.902906 2.368248 2.368139 4.401476 5.687761 16 O 3.952976 3.214707 3.214721 4.447642 5.358461 17 O 5.127596 3.102765 3.102661 5.512314 7.033891 18 H 3.447374 1.085887 2.711785 4.960196 6.025671 19 H 4.249744 2.711792 1.085892 3.696787 5.561170 11 12 13 14 15 11 H 0.000000 12 H 2.494646 0.000000 13 H 4.779118 2.486100 0.000000 14 H 5.915155 5.556080 4.931298 0.000000 15 S 5.687779 4.401533 2.969357 2.969250 0.000000 16 O 5.358421 4.447560 3.605049 3.605122 1.423921 17 O 7.033911 5.512374 3.575732 3.575616 1.425705 18 H 5.561183 3.696797 1.796587 3.741702 2.479416 19 H 6.025657 4.960185 3.741705 1.796596 2.479400 16 17 18 19 16 O 0.000000 17 O 2.567625 0.000000 18 H 3.678041 2.737460 0.000000 19 H 3.678109 2.737441 2.184538 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656048 0.729926 -0.645255 2 6 0 0.656035 -0.729935 -0.645232 3 6 0 1.801639 -1.413591 -0.058750 4 6 0 2.852834 -0.724013 0.446467 5 6 0 2.852847 0.723975 0.446456 6 6 0 1.801669 1.413567 -0.058774 7 6 0 -0.485067 1.413272 -0.990930 8 6 0 -0.485127 -1.413249 -0.990866 9 1 0 1.783887 -2.503338 -0.058896 10 1 0 3.719581 -1.231851 0.868288 11 1 0 3.719602 1.231802 0.868275 12 1 0 1.783939 2.503315 -0.058938 13 1 0 -0.601399 2.465660 -0.758537 14 1 0 -0.601473 -2.465638 -0.758471 15 16 0 -1.810830 -0.000021 0.370523 16 8 0 -1.421913 0.000109 1.740302 17 8 0 -3.125720 -0.000028 -0.180568 18 1 0 -1.177534 1.092275 -1.763330 19 1 0 -1.177528 -1.092262 -1.763337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051804 0.7011065 0.6546275 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 337.7096477655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\TS comp\EX3\Che_split_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000664 -0.000165 -0.000076 Ang= 0.08 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) = 0.400172793752E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 0.000016067 -0.000016662 -0.000008304 2 6 0.000024958 0.000018841 -0.000010921 3 6 -0.000008237 0.000001753 0.000008390 4 6 0.000003998 0.000009246 -0.000001395 5 6 0.000003418 -0.000009159 -0.000000976 6 6 -0.000007649 -0.000001283 0.000007247 7 6 -0.000030045 -0.000001271 -0.000014812 8 6 -0.000040700 0.000001242 -0.000018323 9 1 -0.000000132 0.000000183 -0.000000280 10 1 -0.000000341 0.000000117 -0.000000185 11 1 -0.000000272 -0.000000100 -0.000000146 12 1 -0.000000152 -0.000000227 -0.000000179 13 1 0.000001698 0.000000323 0.000000639 14 1 0.000002695 -0.000002275 0.000002012 15 16 0.000023479 -0.000003868 0.000019672 16 8 -0.000000882 0.000001931 0.000004240 17 8 0.000004006 0.000000718 -0.000000019 18 1 0.000003532 0.000001649 0.000005405 19 1 0.000004557 -0.000001158 0.000007936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040700 RMS 0.000010609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021492 RMS 0.000004337 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 --- -0.03796 0.00494 0.00572 0.00684 0.00824 Eigenvalues --- 0.00849 0.01050 0.01315 0.01498 0.01591 Eigenvalues --- 0.01726 0.01957 0.02167 0.02224 0.02301 Eigenvalues --- 0.02547 0.02864 0.03027 0.03200 0.03487 Eigenvalues --- 0.03567 0.04301 0.06482 0.07892 0.10196 Eigenvalues --- 0.10361 0.10913 0.11041 0.11057 0.11412 Eigenvalues --- 0.14741 0.14836 0.15971 0.22851 0.23479 Eigenvalues --- 0.25888 0.26181 0.26998 0.27109 0.27497 Eigenvalues --- 0.27973 0.30180 0.36846 0.38583 0.42219 Eigenvalues --- 0.49979 0.52616 0.57693 0.61775 0.64552 Eigenvalues --- 0.70872 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 -0.52691 -0.52287 0.29847 -0.29584 0.24101 D14 R22 R21 A29 R5 1 -0.23915 -0.12037 -0.11796 0.10933 0.08667 RFO step: Lambda0=2.864452255D-08 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008672 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75874 0.00001 0.00000 -0.00003 -0.00003 2.75870 R2 2.75393 0.00001 0.00000 -0.00002 -0.00002 2.75391 R3 2.59698 -0.00001 0.00000 0.00005 0.00005 2.59702 R4 2.75392 0.00001 0.00000 -0.00001 -0.00001 2.75391 R5 2.59700 -0.00002 0.00000 0.00003 0.00003 2.59703 R6 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00001 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47534 0.00002 0.00000 -0.00047 -0.00047 4.47487 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47513 0.00002 0.00000 -0.00034 -0.00034 4.47480 R18 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 R19 2.69082 0.00000 0.00000 0.00003 0.00003 2.69085 R20 2.69419 0.00000 0.00000 0.00002 0.00002 2.69421 R21 4.68542 0.00000 0.00000 -0.00014 -0.00014 4.68527 R22 4.68539 0.00000 0.00000 -0.00013 -0.00013 4.68526 A1 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A2 2.09121 0.00000 0.00000 -0.00007 -0.00007 2.09115 A3 2.11848 0.00000 0.00000 0.00003 0.00003 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09119 0.00000 0.00000 -0.00005 -0.00005 2.09114 A6 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11522 0.00000 0.00000 -0.00002 -0.00002 2.11521 A20 1.59429 0.00000 0.00000 0.00011 0.00011 1.59440 A21 2.16692 0.00000 0.00000 -0.00002 -0.00002 2.16690 A22 1.97800 0.00000 0.00000 -0.00011 -0.00011 1.97788 A23 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A24 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A25 1.59434 0.00000 0.00000 0.00007 0.00007 1.59442 A26 2.16688 0.00001 0.00000 0.00001 0.00001 2.16689 A27 1.97799 0.00000 0.00000 -0.00012 -0.00012 1.97787 A28 1.95093 0.00000 0.00000 -0.00002 -0.00002 1.95092 A29 1.27893 -0.00001 0.00000 0.00006 0.00006 1.27900 A30 1.98238 0.00000 0.00000 0.00007 0.00007 1.98246 A31 1.86929 0.00000 0.00000 0.00011 0.00011 1.86941 A32 1.18655 0.00000 0.00000 0.00007 0.00007 1.18662 A33 1.98250 0.00000 0.00000 -0.00011 -0.00011 1.98239 A34 1.86929 0.00000 0.00000 0.00011 0.00011 1.86940 A35 1.18657 0.00000 0.00000 0.00005 0.00005 1.18662 A36 2.24432 0.00000 0.00000 -0.00014 -0.00014 2.24418 A37 2.43119 0.00000 0.00000 0.00010 0.00010 2.43129 A38 2.43132 0.00000 0.00000 -0.00010 -0.00010 2.43122 A39 1.47355 0.00000 0.00000 0.00011 0.00011 1.47366 A40 1.47354 0.00000 0.00000 0.00011 0.00011 1.47365 A41 0.91239 0.00000 0.00000 0.00004 0.00004 0.91243 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.96254 0.00000 0.00000 -0.00010 -0.00010 2.96244 D3 -2.96258 0.00000 0.00000 0.00014 0.00014 -2.96243 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.02535 0.00000 0.00000 -0.00001 -0.00001 0.02534 D6 -3.13339 0.00000 0.00000 -0.00002 -0.00002 -3.13341 D7 2.98497 0.00000 0.00000 -0.00015 -0.00015 2.98482 D8 -0.17377 0.00000 0.00000 -0.00016 -0.00016 -0.17393 D9 2.86171 0.00000 0.00000 -0.00015 -0.00015 2.86156 D10 0.79329 0.00000 0.00000 -0.00008 -0.00008 0.79321 D11 -0.64257 0.00001 0.00000 -0.00033 -0.00033 -0.64290 D12 -0.09462 0.00000 0.00000 -0.00002 -0.00002 -0.09464 D13 -2.16303 0.00000 0.00000 0.00005 0.00005 -2.16298 D14 2.68429 0.00001 0.00000 -0.00020 -0.00020 2.68409 D15 -0.02534 0.00000 0.00000 -0.00001 -0.00001 -0.02534 D16 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D17 -2.98494 0.00000 0.00000 0.00012 0.00012 -2.98482 D18 0.17380 0.00000 0.00000 0.00013 0.00013 0.17393 D19 -2.86175 0.00000 0.00000 0.00019 0.00018 -2.86156 D20 -0.79331 0.00000 0.00000 0.00008 0.00008 -0.79323 D21 0.64268 -0.00001 0.00000 0.00025 0.00025 0.64293 D22 0.09457 0.00000 0.00000 0.00006 0.00006 0.09463 D23 2.16300 0.00000 0.00000 -0.00004 -0.00004 2.16296 D24 -2.68419 -0.00001 0.00000 0.00012 0.00012 -2.68407 D25 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13349 D28 0.00302 0.00000 0.00000 -0.00001 -0.00001 0.00302 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.13669 0.00000 0.00000 0.00001 0.00001 3.13670 D31 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D32 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.13348 0.00000 0.00000 0.00001 0.00001 3.13349 D35 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D36 -0.00302 0.00000 0.00000 0.00001 0.00001 -0.00302 D37 -0.87976 0.00000 0.00000 0.00003 0.00003 -0.87973 D38 1.02180 0.00000 0.00000 -0.00008 -0.00008 1.02172 D39 -2.68143 0.00000 0.00000 -0.00007 -0.00007 -2.68150 D40 -1.34682 0.00000 0.00000 0.00003 0.00003 -1.34679 D41 -3.06236 0.00000 0.00000 0.00003 0.00003 -3.06233 D42 -1.16079 0.00000 0.00000 -0.00008 -0.00008 -1.16088 D43 1.41916 0.00000 0.00000 -0.00007 -0.00007 1.41909 D44 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D45 0.87976 0.00000 0.00000 -0.00003 -0.00003 0.87973 D46 -1.02166 0.00000 0.00000 -0.00015 -0.00015 -1.02181 D47 2.68144 0.00000 0.00000 0.00008 0.00008 2.68152 D48 1.34681 0.00000 0.00000 -0.00002 -0.00002 1.34679 D49 3.06237 0.00000 0.00000 -0.00004 -0.00004 3.06233 D50 1.16095 0.00000 0.00000 -0.00016 -0.00016 1.16079 D51 -1.41914 0.00000 0.00000 0.00007 0.00007 -1.41907 D52 -2.75377 0.00000 0.00000 -0.00003 -0.00003 -2.75379 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy= 9.780974D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3682 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4794 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9766 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8177 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3802 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9772 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8163 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3808 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4128 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1423 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6237 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7815 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6237 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4129 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1421 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4375 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1934 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3462 -DE/DX = 0.0 ! ! A21 A(1,7,18) 124.1554 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3309 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.78 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1929 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3491 -DE/DX = 0.0 ! ! A26 A(2,8,19) 124.1533 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3304 -DE/DX = 0.0 ! ! A28 A(14,8,19) 111.7802 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2774 -DE/DX = 0.0 ! ! A30 A(7,15,16) 113.5822 -DE/DX = 0.0 ! ! A31 A(7,15,17) 107.1027 -DE/DX = 0.0 ! ! A32 A(7,15,19) 67.9845 -DE/DX = 0.0 ! ! A33 A(8,15,16) 113.5889 -DE/DX = 0.0 ! ! A34 A(8,15,17) 107.1024 -DE/DX = 0.0 ! ! A35 A(8,15,18) 67.9856 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.59 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.297 -DE/DX = 0.0 ! ! A38 A(16,15,19) 139.3047 -DE/DX = 0.0 ! ! A39 A(17,15,18) 84.4281 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4278 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2762 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0007 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7411 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7432 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4525 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5302 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0264 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9563 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9638 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4525 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -36.8164 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4213 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9327 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 153.7985 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4516 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5309 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0245 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.958 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9659 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4534 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 36.8229 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4184 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9309 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -153.7928 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8019 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.535 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1733 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0003 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.719 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7195 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0002 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4897 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5352 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.802 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4066 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 58.545 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -153.6347 -DE/DX = 0.0 ! ! D40 D(1,7,15,19) -77.1671 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4601 -DE/DX = 0.0 ! ! D42 D(13,7,15,16) -66.5085 -DE/DX = 0.0 ! ! D43 D(13,7,15,17) 81.3118 -DE/DX = 0.0 ! ! D44 D(13,7,15,19) 157.7794 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4064 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) -58.5366 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) 153.635 -DE/DX = 0.0 ! ! D48 D(2,8,15,18) 77.1665 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4607 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 66.5177 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -81.3107 -DE/DX = 0.0 ! ! D52 D(14,8,15,18) -157.7792 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304464 0.207790 0.009411 2 6 0 -1.300027 1.667525 -0.009259 3 6 0 -2.441208 2.362154 0.572937 4 6 0 -3.492466 1.682337 1.091086 5 6 0 -3.496866 0.234474 1.109617 6 6 0 -2.449804 -0.464759 0.609114 7 6 0 -0.166811 -0.483434 -0.331986 8 6 0 -0.158186 2.342843 -0.368114 9 1 0 -2.420155 3.451750 0.558768 10 1 0 -4.355983 2.198197 1.509788 11 1 0 -4.363469 -0.265243 1.541320 12 1 0 -2.435378 -1.554470 0.622834 13 1 0 -0.052744 -1.533117 -0.086597 14 1 0 -0.037727 3.397755 -0.149674 15 16 0 1.168643 0.943068 1.006018 16 8 0 0.785189 0.961659 2.377210 17 8 0 2.481320 0.931974 0.449788 18 1 0 0.523542 -0.174479 -1.111158 19 1 0 0.530155 2.009869 -1.139137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459861 0.000000 3 C 2.500206 1.457311 0.000000 4 C 2.851607 2.453114 1.354907 0.000000 5 C 2.453119 2.851599 2.435048 1.447988 0.000000 6 C 1.457316 2.500202 2.827158 2.435049 1.354906 7 C 1.374262 2.452541 3.753550 4.216121 3.699038 8 C 2.452535 1.374275 2.469441 3.699048 4.216123 9 H 3.474167 2.181926 1.089892 2.136361 3.437093 10 H 3.940129 3.453691 2.137974 1.089534 2.180464 11 H 3.453696 3.940122 3.396478 2.180464 1.089534 12 H 2.181929 3.474163 3.916945 3.437094 2.136361 13 H 2.146341 3.435957 4.616587 4.853635 4.051825 14 H 3.435958 2.146350 2.715025 4.051836 4.853639 15 S 2.765884 2.765856 3.902869 4.720137 4.720150 16 O 3.246758 3.246785 3.953027 4.524581 4.524554 17 O 3.879502 3.879478 5.127559 6.054786 6.054799 18 H 2.177937 2.816481 4.249756 4.942263 4.611157 19 H 2.816465 2.177933 3.447361 4.611145 4.942249 6 7 8 9 10 6 C 0.000000 7 C 2.469428 0.000000 8 C 3.753547 2.826520 0.000000 9 H 3.916945 4.621328 2.684267 0.000000 10 H 3.396479 5.304002 4.600971 2.494647 0.000000 11 H 2.137973 4.600959 5.304003 4.307890 2.463653 12 H 1.089892 2.684249 4.621322 5.006653 4.307890 13 H 2.715014 1.084002 3.887599 5.556080 5.915151 14 H 4.616589 3.887612 1.084005 2.486115 4.779130 15 S 3.902906 2.368248 2.368139 4.401476 5.687761 16 O 3.952976 3.214707 3.214721 4.447642 5.358461 17 O 5.127596 3.102765 3.102661 5.512314 7.033891 18 H 3.447374 1.085887 2.711785 4.960196 6.025671 19 H 4.249744 2.711792 1.085892 3.696787 5.561170 11 12 13 14 15 11 H 0.000000 12 H 2.494646 0.000000 13 H 4.779118 2.486100 0.000000 14 H 5.915155 5.556080 4.931298 0.000000 15 S 5.687779 4.401533 2.969357 2.969250 0.000000 16 O 5.358421 4.447560 3.605049 3.605122 1.423921 17 O 7.033911 5.512374 3.575732 3.575616 1.425705 18 H 5.561183 3.696797 1.796587 3.741702 2.479416 19 H 6.025657 4.960185 3.741705 1.796596 2.479400 16 17 18 19 16 O 0.000000 17 O 2.567625 0.000000 18 H 3.678041 2.737460 0.000000 19 H 3.678109 2.737441 2.184538 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656048 0.729926 -0.645255 2 6 0 0.656035 -0.729935 -0.645232 3 6 0 1.801639 -1.413591 -0.058750 4 6 0 2.852834 -0.724013 0.446467 5 6 0 2.852847 0.723975 0.446456 6 6 0 1.801669 1.413567 -0.058774 7 6 0 -0.485067 1.413272 -0.990930 8 6 0 -0.485127 -1.413249 -0.990866 9 1 0 1.783887 -2.503338 -0.058896 10 1 0 3.719581 -1.231851 0.868288 11 1 0 3.719602 1.231802 0.868275 12 1 0 1.783939 2.503315 -0.058938 13 1 0 -0.601399 2.465660 -0.758537 14 1 0 -0.601473 -2.465638 -0.758471 15 16 0 -1.810830 -0.000021 0.370523 16 8 0 -1.421913 0.000109 1.740302 17 8 0 -3.125720 -0.000028 -0.180568 18 1 0 -1.177534 1.092275 -1.763330 19 1 0 -1.177528 -1.092262 -1.763337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051804 0.7011065 0.6546275 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85896 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28956 0.29297 Alpha virt. eigenvalues -- 0.30125 0.30215 0.33745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948758 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948793 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172173 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125506 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172180 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412597 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412576 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844512 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834117 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834120 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659851 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643844 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672811 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824296 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824295 Mulliken charges: 1 1 C 0.051242 2 C 0.051207 3 C -0.172173 4 C -0.125512 5 C -0.125506 6 C -0.172180 7 C -0.412597 8 C -0.412576 9 H 0.155486 10 H 0.150228 11 H 0.150228 12 H 0.155488 13 H 0.165883 14 H 0.165880 15 S 1.340149 16 O -0.643844 17 O -0.672811 18 H 0.175704 19 H 0.175705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051242 2 C 0.051207 3 C -0.016687 4 C 0.024716 5 C 0.024722 6 C -0.016692 7 C -0.071010 8 C -0.070991 15 S 1.340149 16 O -0.643844 17 O -0.672811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2228 Y= -0.0004 Z= -1.9527 Tot= 3.7682 N-N= 3.377096477655D+02 E-N=-6.035183187543D+02 KE=-3.434120752910D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RPM6|ZDO|C8H8O2S1|XP715|16-Nov-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-1.3044638902,0.2077903391,0.0094114941 |C,-1.3000273015,1.6675247934,-0.0092589044|C,-2.4412076917,2.36215368 61,0.5729374724|C,-3.4924662765,1.682336724,1.0910861328|C,-3.49686649 31,0.2344743933,1.1096167993|C,-2.4498042936,-0.4647594694,0.609113606 |C,-0.1668108099,-0.4834338667,-0.3319855756|C,-0.1581863009,2.3428425 56,-0.3681140765|H,-2.4201547872,3.4517502186,0.5587678874|H,-4.355982 7699,2.1981971445,1.5097875604|H,-4.3634686576,-0.2652428034,1.5413204 761|H,-2.4353776757,-1.5544695906,0.6228336412|H,-0.0527435629,-1.5331 165403,-0.0865968614|H,-0.0377269623,3.3977554083,-0.1496742083|S,1.16 86431678,0.9430678211,1.0060178401|O,0.7851893921,0.9616588175,2.37721 0362|O,2.4813200885,0.9319744166,0.4497880176|H,0.5235416877,-0.174479 4736,-1.1111583172|H,0.530154927,2.0098688355,-1.1391373458||Version=E M64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=4.385e-009|RMSF=1.061e-005 |Dipole=-1.2709867,-0.0057665,-0.7631708|PG=C01 [X(C8H8O2S1)]||@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 11:50:33 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Desktop\TS comp\EX3\Che_split_TSPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3044638902,0.2077903391,0.0094114941 C,0,-1.3000273015,1.6675247934,-0.0092589044 C,0,-2.4412076917,2.3621536861,0.5729374724 C,0,-3.4924662765,1.682336724,1.0910861328 C,0,-3.4968664931,0.2344743933,1.1096167993 C,0,-2.4498042936,-0.4647594694,0.609113606 C,0,-0.1668108099,-0.4834338667,-0.3319855756 C,0,-0.1581863009,2.342842556,-0.3681140765 H,0,-2.4201547872,3.4517502186,0.5587678874 H,0,-4.3559827699,2.1981971445,1.5097875604 H,0,-4.3634686576,-0.2652428034,1.5413204761 H,0,-2.4353776757,-1.5544695906,0.6228336412 H,0,-0.0527435629,-1.5331165403,-0.0865968614 H,0,-0.0377269623,3.3977554083,-0.1496742083 S,0,1.1686431678,0.9430678211,1.0060178401 O,0,0.7851893921,0.9616588175,2.377210362 O,0,2.4813200885,0.9319744166,0.4497880176 H,0,0.5235416877,-0.1744794736,-1.1111583172 H,0,0.530154927,2.0098688355,-1.1391373458 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3682 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3681 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4794 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4794 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9766 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8177 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3802 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9772 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8163 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3808 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4128 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1423 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4375 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6237 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7815 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7815 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6237 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4129 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1421 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4375 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1934 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3462 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 124.1554 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 113.3309 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 111.78 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 121.1929 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3491 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 124.1533 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 113.3304 calculate D2E/DX2 analytically ! ! A28 A(14,8,19) 111.7802 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2774 calculate D2E/DX2 analytically ! ! A30 A(7,15,16) 113.5822 calculate D2E/DX2 analytically ! ! A31 A(7,15,17) 107.1027 calculate D2E/DX2 analytically ! ! A32 A(7,15,19) 67.9845 calculate D2E/DX2 analytically ! ! A33 A(8,15,16) 113.5889 calculate D2E/DX2 analytically ! ! A34 A(8,15,17) 107.1024 calculate D2E/DX2 analytically ! ! A35 A(8,15,18) 67.9856 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.59 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.297 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 139.3047 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 84.4281 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 84.4278 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 52.2762 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0007 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7411 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7432 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0014 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4525 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5302 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0264 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9563 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 163.9638 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 45.4525 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -36.8164 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -5.4213 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -123.9327 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 153.7985 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4516 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5309 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0245 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.958 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -163.9659 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) -45.4534 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 36.8229 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 5.4184 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 123.9309 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -153.7928 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.8019 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.535 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1733 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0003 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.719 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7195 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0002 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4897 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5352 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.802 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1731 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -50.4066 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 58.545 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -153.6347 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,19) -77.1671 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,8) -175.4601 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,16) -66.5085 calculate D2E/DX2 analytically ! ! D43 D(13,7,15,17) 81.3118 calculate D2E/DX2 analytically ! ! D44 D(13,7,15,19) 157.7794 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) 50.4064 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,16) -58.5366 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,17) 153.635 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,18) 77.1665 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 175.4607 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 66.5177 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -81.3107 calculate D2E/DX2 analytically ! ! D52 D(14,8,15,18) -157.7792 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 -1.304464 0.207790 0.009411 2 6 0 -1.300027 1.667525 -0.009259 3 6 0 -2.441208 2.362154 0.572937 4 6 0 -3.492466 1.682337 1.091086 5 6 0 -3.496866 0.234474 1.109617 6 6 0 -2.449804 -0.464759 0.609114 7 6 0 -0.166811 -0.483434 -0.331986 8 6 0 -0.158186 2.342843 -0.368114 9 1 0 -2.420155 3.451750 0.558768 10 1 0 -4.355983 2.198197 1.509788 11 1 0 -4.363469 -0.265243 1.541320 12 1 0 -2.435378 -1.554470 0.622834 13 1 0 -0.052744 -1.533117 -0.086597 14 1 0 -0.037727 3.397755 -0.149674 15 16 0 1.168643 0.943068 1.006018 16 8 0 0.785189 0.961659 2.377210 17 8 0 2.481320 0.931974 0.449788 18 1 0 0.523542 -0.174479 -1.111158 19 1 0 0.530155 2.009869 -1.139137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459861 0.000000 3 C 2.500206 1.457311 0.000000 4 C 2.851607 2.453114 1.354907 0.000000 5 C 2.453119 2.851599 2.435048 1.447988 0.000000 6 C 1.457316 2.500202 2.827158 2.435049 1.354906 7 C 1.374262 2.452541 3.753550 4.216121 3.699038 8 C 2.452535 1.374275 2.469441 3.699048 4.216123 9 H 3.474167 2.181926 1.089892 2.136361 3.437093 10 H 3.940129 3.453691 2.137974 1.089534 2.180464 11 H 3.453696 3.940122 3.396478 2.180464 1.089534 12 H 2.181929 3.474163 3.916945 3.437094 2.136361 13 H 2.146341 3.435957 4.616587 4.853635 4.051825 14 H 3.435958 2.146350 2.715025 4.051836 4.853639 15 S 2.765884 2.765856 3.902869 4.720137 4.720150 16 O 3.246758 3.246785 3.953027 4.524581 4.524554 17 O 3.879502 3.879478 5.127559 6.054786 6.054799 18 H 2.177937 2.816481 4.249756 4.942263 4.611157 19 H 2.816465 2.177933 3.447361 4.611145 4.942249 6 7 8 9 10 6 C 0.000000 7 C 2.469428 0.000000 8 C 3.753547 2.826520 0.000000 9 H 3.916945 4.621328 2.684267 0.000000 10 H 3.396479 5.304002 4.600971 2.494647 0.000000 11 H 2.137973 4.600959 5.304003 4.307890 2.463653 12 H 1.089892 2.684249 4.621322 5.006653 4.307890 13 H 2.715014 1.084002 3.887599 5.556080 5.915151 14 H 4.616589 3.887612 1.084005 2.486115 4.779130 15 S 3.902906 2.368248 2.368139 4.401476 5.687761 16 O 3.952976 3.214707 3.214721 4.447642 5.358461 17 O 5.127596 3.102765 3.102661 5.512314 7.033891 18 H 3.447374 1.085887 2.711785 4.960196 6.025671 19 H 4.249744 2.711792 1.085892 3.696787 5.561170 11 12 13 14 15 11 H 0.000000 12 H 2.494646 0.000000 13 H 4.779118 2.486100 0.000000 14 H 5.915155 5.556080 4.931298 0.000000 15 S 5.687779 4.401533 2.969357 2.969250 0.000000 16 O 5.358421 4.447560 3.605049 3.605122 1.423921 17 O 7.033911 5.512374 3.575732 3.575616 1.425705 18 H 5.561183 3.696797 1.796587 3.741702 2.479416 19 H 6.025657 4.960185 3.741705 1.796596 2.479400 16 17 18 19 16 O 0.000000 17 O 2.567625 0.000000 18 H 3.678041 2.737460 0.000000 19 H 3.678109 2.737441 2.184538 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656048 0.729926 -0.645255 2 6 0 0.656035 -0.729935 -0.645232 3 6 0 1.801639 -1.413591 -0.058750 4 6 0 2.852834 -0.724013 0.446467 5 6 0 2.852847 0.723975 0.446456 6 6 0 1.801669 1.413567 -0.058774 7 6 0 -0.485067 1.413272 -0.990930 8 6 0 -0.485127 -1.413249 -0.990866 9 1 0 1.783887 -2.503338 -0.058896 10 1 0 3.719581 -1.231851 0.868288 11 1 0 3.719602 1.231802 0.868275 12 1 0 1.783939 2.503315 -0.058938 13 1 0 -0.601399 2.465660 -0.758537 14 1 0 -0.601473 -2.465638 -0.758471 15 16 0 -1.810830 -0.000021 0.370523 16 8 0 -1.421913 0.000109 1.740302 17 8 0 -3.125720 -0.000028 -0.180568 18 1 0 -1.177534 1.092275 -1.763330 19 1 0 -1.177528 -1.092262 -1.763337 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051804 0.7011065 0.6546275 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 337.7096477655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\TS comp\EX3\Che_split_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.400172793508E-02 A.U. after 2 cycles NFock= 1 Conv=0.33D-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=5.84D+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=8.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.78D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.87D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.86D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.39D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.02D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09180 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85896 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28956 0.29297 Alpha virt. eigenvalues -- 0.30125 0.30215 0.33745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948758 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948793 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172173 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125506 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172180 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412597 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412576 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844512 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834117 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834120 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659851 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643844 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672811 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824296 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824295 Mulliken charges: 1 1 C 0.051242 2 C 0.051207 3 C -0.172173 4 C -0.125512 5 C -0.125506 6 C -0.172180 7 C -0.412597 8 C -0.412576 9 H 0.155486 10 H 0.150228 11 H 0.150228 12 H 0.155488 13 H 0.165883 14 H 0.165880 15 S 1.340149 16 O -0.643844 17 O -0.672811 18 H 0.175704 19 H 0.175705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051242 2 C 0.051207 3 C -0.016687 4 C 0.024716 5 C 0.024722 6 C -0.016692 7 C -0.071010 8 C -0.070991 15 S 1.340149 16 O -0.643844 17 O -0.672811 APT charges: 1 1 C -0.081807 2 C -0.081924 3 C -0.166501 4 C -0.161547 5 C -0.161512 6 C -0.166525 7 C -0.264952 8 C -0.264875 9 H 0.179002 10 H 0.190462 11 H 0.190460 12 H 0.179006 13 H 0.220299 14 H 0.220299 15 S 1.671340 16 O -0.792277 17 O -0.955622 18 H 0.123307 19 H 0.123304 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081807 2 C -0.081924 3 C 0.012501 4 C 0.028915 5 C 0.028948 6 C 0.012480 7 C 0.078655 8 C 0.078728 15 S 1.671340 16 O -0.792277 17 O -0.955622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2228 Y= -0.0004 Z= -1.9527 Tot= 3.7682 N-N= 3.377096477655D+02 E-N=-6.035183187546D+02 KE=-3.434120752876D+01 Exact polarizability: 160.760 0.004 107.375 19.774 -0.002 61.758 Approx polarizability: 131.048 0.001 83.325 27.297 0.000 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.1745 -2.4347 -1.7034 -0.1281 -0.0181 0.7144 Low frequencies --- 1.8169 73.6125 77.6821 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2136631 77.7366921 29.4633639 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.1745 73.6125 77.6821 Red. masses -- 5.9697 7.6313 6.2043 Frc consts -- 0.8314 0.0244 0.0221 IR Inten -- 10.1562 3.4680 1.5998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 0.03 0.04 -0.06 2 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 -0.03 0.04 0.06 3 6 0.02 -0.01 0.03 -0.10 0.00 0.02 -0.11 0.05 0.21 4 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 -0.07 0.04 0.13 5 6 -0.01 0.02 0.01 -0.19 0.00 0.21 0.07 0.04 -0.13 6 6 0.02 0.01 0.03 -0.10 0.00 0.02 0.11 0.05 -0.21 7 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 0.05 0.07 -0.05 8 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 -0.05 0.07 0.05 9 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 -0.20 0.05 0.39 10 1 0.01 0.01 0.01 -0.26 0.00 0.35 -0.12 0.04 0.24 11 1 0.01 -0.01 0.01 -0.26 0.00 0.35 0.12 0.04 -0.24 12 1 0.02 0.02 0.02 -0.09 0.00 -0.01 0.20 0.05 -0.39 13 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 14 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 -0.10 0.08 0.10 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 16 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 -0.42 0.00 17 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 0.16 0.00 18 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.05 19 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 0.04 0.04 -0.05 4 5 6 A A A Frequencies -- 97.9287 149.8749 165.3258 Red. masses -- 6.5290 10.1565 4.0980 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4853 4.9856 16.5485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.01 -0.04 0.00 -0.17 -0.03 -0.02 0.05 2 6 0.05 -0.10 -0.01 -0.04 0.00 -0.17 0.03 -0.02 -0.05 3 6 0.15 -0.01 -0.08 -0.07 0.00 -0.12 -0.03 0.00 0.11 4 6 0.08 0.08 -0.06 -0.18 0.00 0.10 -0.04 0.01 0.10 5 6 -0.08 0.08 0.06 -0.18 0.00 0.10 0.04 0.01 -0.10 6 6 -0.15 -0.01 0.08 -0.07 0.00 -0.12 0.03 0.00 -0.11 7 6 -0.09 -0.18 -0.04 -0.08 0.00 -0.04 -0.12 -0.05 0.25 8 6 0.09 -0.18 0.04 -0.08 0.00 -0.04 0.12 -0.05 -0.25 9 1 0.28 -0.01 -0.16 -0.03 0.00 -0.21 -0.08 0.00 0.23 10 1 0.16 0.14 -0.13 -0.25 0.00 0.25 -0.10 0.02 0.25 11 1 -0.16 0.14 0.13 -0.25 0.00 0.25 0.10 0.02 -0.25 12 1 -0.28 -0.01 0.16 -0.03 0.00 -0.21 0.08 0.00 -0.23 13 1 -0.17 -0.18 -0.07 -0.06 0.00 -0.03 -0.14 -0.08 0.40 14 1 0.17 -0.18 0.07 -0.06 0.00 -0.03 0.14 -0.08 -0.40 15 16 0.00 0.01 0.00 0.21 0.00 0.17 0.00 -0.08 0.00 16 8 0.00 -0.12 0.00 -0.17 0.00 0.27 0.00 0.15 0.00 17 8 0.00 0.45 0.00 0.38 0.00 -0.25 0.00 0.11 0.00 18 1 -0.01 -0.22 -0.10 -0.17 0.00 0.03 -0.11 0.07 0.19 19 1 0.01 -0.22 0.10 -0.17 0.00 0.03 0.11 0.07 -0.19 7 8 9 A A A Frequencies -- 227.5862 241.3474 287.6342 Red. masses -- 5.2899 13.1982 3.8468 Frc consts -- 0.1614 0.4530 0.1875 IR Inten -- 5.2510 83.7027 24.9532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 -0.03 0.01 -0.01 2 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 -0.03 -0.01 -0.01 3 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 0.04 0.01 -0.11 4 6 0.01 0.00 -0.15 0.01 0.02 0.06 -0.03 0.00 0.05 5 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 -0.03 0.00 0.05 6 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 0.04 -0.01 -0.11 7 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 -0.01 0.13 0.18 8 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 -0.01 -0.13 0.18 9 1 -0.24 0.00 0.37 0.09 -0.04 0.10 0.12 0.01 -0.26 10 1 0.09 0.00 -0.32 -0.01 0.07 0.15 -0.06 0.00 0.11 11 1 0.09 0.00 -0.32 0.01 0.07 -0.15 -0.06 0.00 0.11 12 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 0.12 -0.01 -0.26 13 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 0.11 0.11 0.33 14 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 0.11 -0.11 0.33 15 16 0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 0.02 16 8 0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 -0.08 17 8 0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 -0.17 18 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 -0.15 0.28 0.25 19 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 -0.15 -0.28 0.25 10 11 12 A A A Frequencies -- 366.1689 410.2224 442.4882 Red. masses -- 3.6328 2.5419 2.6367 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4796 0.5066 0.9962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.03 0.14 0.06 -0.01 -0.10 0.08 2 6 -0.05 0.00 -0.04 0.03 0.14 -0.06 0.01 -0.10 -0.08 3 6 -0.06 0.02 0.03 -0.03 0.02 -0.08 0.08 -0.01 -0.10 4 6 -0.03 0.00 -0.03 -0.06 -0.08 0.09 -0.07 0.07 0.14 5 6 -0.03 0.00 -0.03 0.06 -0.08 -0.09 0.07 0.07 -0.14 6 6 -0.06 -0.02 0.03 0.03 0.02 0.08 -0.08 -0.01 0.10 7 6 0.07 0.22 0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 8 6 0.07 -0.22 0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 9 1 -0.10 0.02 0.12 -0.12 0.02 -0.15 0.20 -0.01 -0.14 10 1 -0.03 0.00 -0.04 -0.19 -0.14 0.29 -0.22 0.10 0.49 11 1 -0.03 0.00 -0.04 0.19 -0.14 -0.29 0.22 0.10 -0.49 12 1 -0.10 -0.02 0.12 0.12 0.02 0.15 -0.20 -0.01 0.14 13 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 14 1 0.27 -0.21 0.21 0.35 -0.06 0.18 -0.21 0.03 -0.03 15 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.46 0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 19 1 -0.05 -0.46 0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 13 14 15 A A A Frequencies -- 449.2443 486.3197 558.3613 Red. masses -- 2.9825 4.8315 6.7789 Frc consts -- 0.3546 0.6733 1.2452 IR Inten -- 47.0832 0.3605 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.23 0.18 -0.02 0.09 -0.16 -0.02 -0.05 2 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 -0.16 0.02 -0.05 3 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 0.05 0.35 0.01 4 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 0.25 0.02 0.12 5 6 -0.04 0.00 0.03 0.14 0.13 0.10 0.25 -0.02 0.12 6 6 0.05 0.03 -0.11 0.16 0.11 0.05 0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 0.12 -0.17 0.06 -0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 9 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 0.06 0.33 -0.03 10 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 0.14 -0.20 0.05 11 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 0.14 0.20 0.05 12 1 0.24 0.03 -0.49 0.08 0.10 -0.02 0.06 -0.33 -0.03 13 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 14 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 19 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 16 17 18 A A A Frequencies -- 708.2434 729.3626 741.2605 Red. masses -- 3.1349 1.1332 1.0747 Frc consts -- 0.9265 0.3552 0.3479 IR Inten -- 0.0285 3.3471 0.0046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 0.02 2 6 0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 -0.02 3 6 0.00 -0.02 0.04 0.02 -0.01 -0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 0.01 0.00 -0.01 -0.02 0.01 0.00 5 6 -0.04 0.00 0.06 0.01 0.00 -0.01 0.02 0.01 0.00 6 6 0.00 -0.02 -0.04 0.02 0.01 -0.02 0.01 0.00 0.01 7 6 0.02 0.04 -0.03 -0.02 -0.02 0.05 -0.02 -0.01 0.04 8 6 -0.02 0.04 0.03 -0.02 0.02 0.05 0.02 -0.01 -0.04 9 1 -0.20 -0.01 0.53 -0.09 0.00 0.22 0.02 0.00 -0.06 10 1 0.06 0.03 -0.07 -0.09 0.00 0.21 -0.02 -0.01 -0.01 11 1 -0.06 0.03 0.07 -0.09 0.00 0.21 0.02 -0.01 0.01 12 1 0.20 -0.01 -0.53 -0.09 0.00 0.22 -0.02 0.00 0.06 13 1 -0.02 0.06 -0.17 0.19 0.10 -0.38 0.22 0.13 -0.45 14 1 0.02 0.06 0.17 0.19 -0.10 -0.38 -0.22 0.13 0.45 15 16 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.16 -0.06 -0.12 -0.27 -0.15 0.32 -0.28 -0.17 0.34 19 1 -0.16 -0.06 0.12 -0.27 0.15 0.31 0.28 -0.17 -0.34 19 20 21 A A A Frequencies -- 813.0123 820.6247 859.5127 Red. masses -- 1.2593 5.6167 2.7388 Frc consts -- 0.4904 2.2286 1.1921 IR Inten -- 73.9670 2.3850 6.3418 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 0.01 0.05 0.03 -0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 0.01 -0.05 0.03 0.13 0.05 3 6 -0.03 0.00 0.06 0.06 0.22 0.03 -0.09 0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 -0.16 0.13 -0.05 0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 -0.16 -0.13 -0.05 -0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 0.22 -0.03 -0.09 -0.14 -0.05 7 6 0.00 -0.03 0.02 0.14 -0.05 0.08 0.10 -0.10 0.03 8 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 0.10 0.10 0.03 9 1 0.12 0.00 -0.26 -0.06 0.20 -0.09 -0.20 0.14 -0.09 10 1 0.24 0.00 -0.49 0.29 -0.05 0.14 -0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 -0.05 -0.14 -0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 0.20 0.09 -0.20 -0.14 -0.09 13 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 14 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 19 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 22 23 24 A A A Frequencies -- 894.3094 944.5413 955.8825 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6904 0.7957 0.8717 IR Inten -- 1.1299 5.6569 7.1850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.02 -0.01 0.01 0.04 0.02 -0.05 2 6 0.03 0.00 -0.06 -0.02 0.01 0.01 -0.04 0.02 0.05 3 6 -0.03 -0.03 0.10 0.02 -0.06 0.05 0.04 -0.09 0.00 4 6 -0.03 0.01 0.06 0.04 -0.02 -0.02 0.02 0.02 -0.03 5 6 0.03 0.01 -0.06 0.04 0.02 -0.02 -0.02 0.02 0.03 6 6 0.03 -0.03 -0.10 0.02 0.06 0.05 -0.04 -0.09 0.00 7 6 0.01 0.03 0.01 -0.05 -0.07 -0.07 0.04 0.07 0.07 8 6 -0.01 0.03 -0.01 -0.05 0.07 -0.07 -0.04 0.07 -0.07 9 1 0.27 -0.03 -0.48 0.13 -0.06 -0.15 0.05 -0.08 0.11 10 1 0.16 0.03 -0.31 -0.04 0.04 0.22 -0.03 0.14 0.20 11 1 -0.16 0.03 0.31 -0.04 -0.04 0.22 0.02 0.14 -0.20 12 1 -0.27 -0.03 0.48 0.13 0.06 -0.15 -0.05 -0.08 -0.11 13 1 -0.11 0.02 -0.06 0.31 -0.05 0.20 -0.33 0.06 -0.21 14 1 0.11 0.02 0.06 0.31 0.05 0.20 0.33 0.06 0.21 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 18 1 0.14 -0.08 -0.08 -0.30 0.39 0.01 0.30 -0.39 -0.01 19 1 -0.14 -0.08 0.08 -0.30 -0.39 0.01 -0.30 -0.39 0.01 25 26 27 A A A Frequencies -- 956.6784 976.2129 985.6464 Red. masses -- 1.6687 2.9079 1.6946 Frc consts -- 0.8998 1.6327 0.9700 IR Inten -- 21.2761 194.9601 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 -0.05 0.01 0.08 4 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 0.04 -0.08 -0.04 0.00 0.07 0.05 0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 -0.01 -0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 0.01 -0.01 0.01 9 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 0.15 0.01 -0.33 10 1 0.19 0.03 -0.32 -0.08 0.01 0.17 -0.26 -0.03 0.51 11 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 0.26 -0.03 -0.51 12 1 -0.17 0.03 0.43 0.19 0.01 -0.30 -0.15 0.01 0.33 13 1 0.18 0.05 -0.07 0.02 0.15 -0.39 0.06 0.00 0.02 14 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 -0.06 0.00 -0.02 15 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 17 8 -0.07 0.00 -0.04 -0.19 0.00 -0.10 0.00 0.00 0.00 18 1 0.04 0.21 -0.16 0.25 -0.06 -0.17 -0.02 0.07 -0.03 19 1 0.03 -0.22 -0.16 0.25 0.06 -0.17 0.02 0.07 0.03 28 29 30 A A A Frequencies -- 1025.1653 1049.1245 1103.5230 Red. masses -- 1.7298 1.1967 1.8017 Frc consts -- 1.0711 0.7760 1.2927 IR Inten -- 38.2632 2.1937 3.3046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 0.03 0.01 0.04 0.01 2 6 -0.01 0.00 0.03 0.00 0.00 -0.03 0.01 -0.04 0.01 3 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 0.02 0.06 0.01 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.15 -0.03 6 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.02 -0.06 0.01 7 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 -0.01 -0.01 8 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 0.01 -0.01 9 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 0.53 0.06 0.27 10 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 0.02 0.31 0.01 11 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 0.02 -0.31 0.01 12 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 0.53 -0.06 0.27 13 1 -0.25 -0.14 0.36 -0.29 -0.11 0.31 0.04 -0.01 0.03 14 1 -0.25 0.14 0.35 0.29 -0.11 -0.31 0.04 0.01 0.03 15 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 -0.05 0.03 0.02 19 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 -0.05 -0.03 0.02 31 32 33 A A A Frequencies -- 1165.0164 1193.3639 1223.2264 Red. masses -- 1.3488 1.0583 17.7479 Frc consts -- 1.0786 0.8880 15.6463 IR Inten -- 11.2438 1.5634 220.8423 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 7 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 8 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 9 1 -0.30 -0.06 -0.15 -0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 0.24 0.51 0.11 0.26 0.57 0.13 -0.01 -0.02 0.01 11 1 -0.24 0.51 -0.11 0.26 -0.57 0.13 -0.01 0.02 0.01 12 1 0.30 -0.06 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 14 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 18 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 19 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8176 1304.7148 1314.1379 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1973 IR Inten -- 0.0139 13.4087 55.9843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.03 0.02 -0.05 0.00 0.06 0.01 0.03 2 6 0.05 -0.08 0.03 -0.02 -0.05 0.00 0.06 -0.01 0.03 3 6 0.01 0.03 0.00 -0.04 0.03 -0.02 0.01 0.02 0.00 4 6 0.00 0.03 0.00 0.00 -0.02 0.00 -0.01 0.05 -0.01 5 6 0.00 0.03 0.00 0.00 -0.02 0.00 -0.01 -0.05 -0.01 6 6 -0.01 0.03 0.00 0.04 0.03 0.02 0.01 -0.02 0.00 7 6 0.00 0.03 0.01 0.01 0.00 0.01 0.02 -0.01 0.00 8 6 0.00 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.00 9 1 -0.61 0.04 -0.29 0.00 0.02 0.00 -0.18 0.02 -0.09 10 1 -0.05 -0.07 -0.02 0.10 0.20 0.05 -0.05 -0.03 -0.02 11 1 0.05 -0.07 0.02 -0.10 0.20 -0.05 -0.05 0.03 -0.02 12 1 0.61 0.04 0.29 0.00 0.02 0.00 -0.18 -0.02 -0.09 13 1 -0.07 0.01 0.00 -0.43 0.01 -0.28 -0.38 0.01 -0.26 14 1 0.07 0.01 0.00 0.43 0.01 0.28 -0.38 -0.01 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 -0.12 0.00 -0.15 0.39 -0.02 -0.19 0.45 0.00 19 1 -0.05 -0.12 0.00 0.15 0.39 0.02 -0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7690 1381.9566 1449.3325 Red. masses -- 2.0051 1.9510 6.6487 Frc consts -- 2.1683 2.1953 8.2285 IR Inten -- 0.1100 1.8975 28.9288 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.04 0.05 0.07 0.02 0.17 0.36 0.08 2 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 0.17 -0.36 0.08 3 6 0.10 -0.08 0.05 0.06 0.00 0.03 -0.19 0.11 -0.10 4 6 0.04 0.07 0.02 -0.02 0.15 -0.01 0.03 -0.17 0.02 5 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 0.03 0.17 0.02 6 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 -0.19 -0.11 -0.10 7 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 -0.04 -0.02 -0.02 8 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 -0.04 0.02 -0.02 9 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 -0.02 0.04 0.00 10 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 0.22 0.31 0.11 11 1 0.20 -0.45 0.10 -0.13 0.14 -0.06 0.22 -0.31 0.11 12 1 0.19 -0.05 0.09 -0.47 -0.02 -0.23 -0.02 -0.04 0.00 13 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 0.26 0.03 0.10 14 1 0.17 -0.04 0.14 0.26 -0.04 0.17 0.26 -0.03 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.31 0.02 0.01 -0.21 0.01 -0.02 0.07 -0.02 19 1 0.10 0.31 -0.02 0.01 0.21 0.01 -0.02 -0.07 -0.02 40 41 42 A A A Frequencies -- 1532.5323 1640.6625 1652.0696 Red. masses -- 7.0192 9.5789 9.8629 Frc consts -- 9.7130 15.1916 15.8603 IR Inten -- 73.2648 3.5645 2.3282 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.26 0.09 0.43 -0.17 0.16 0.14 -0.06 0.05 2 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 0.14 0.06 0.05 3 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 0.29 0.21 0.14 4 6 0.08 0.02 0.04 0.09 0.05 0.04 -0.28 -0.32 -0.14 5 6 0.08 -0.02 0.04 -0.08 0.05 -0.04 -0.28 0.32 -0.14 6 6 -0.16 0.05 -0.07 0.00 -0.05 0.01 0.29 -0.21 0.14 7 6 -0.17 0.19 -0.11 -0.31 0.19 -0.11 -0.13 0.07 -0.05 8 6 -0.17 -0.19 -0.11 0.31 0.19 0.11 -0.13 -0.07 -0.05 9 1 0.24 -0.04 0.09 -0.09 -0.03 -0.03 0.04 0.18 0.01 10 1 0.10 0.08 0.04 0.00 -0.12 0.01 -0.19 -0.04 -0.10 11 1 0.10 -0.08 0.04 0.00 -0.12 -0.01 -0.19 0.04 -0.10 12 1 0.24 0.04 0.09 0.09 -0.03 0.03 0.04 -0.18 0.01 13 1 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.06 0.03 14 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 15 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 19 1 -0.24 0.21 0.14 0.18 -0.11 0.07 -0.08 0.04 -0.04 43 44 45 A A A Frequencies -- 1729.2982 2698.7281 2702.1296 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8931 4.6943 4.7117 IR Inten -- 0.4876 17.2369 90.0228 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 -0.01 -0.03 -0.04 -0.04 0.03 0.04 0.04 8 6 0.01 0.02 0.01 0.03 -0.04 0.04 0.03 -0.04 0.04 9 1 -0.08 0.17 -0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 0.27 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.03 0.27 0.02 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.08 0.17 0.03 0.00 -0.03 0.00 0.00 0.03 0.00 13 1 0.01 0.02 0.00 -0.07 0.36 0.07 0.07 -0.38 -0.07 14 1 -0.01 0.02 0.00 0.07 0.36 -0.07 0.07 0.38 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.02 0.39 0.15 0.42 -0.38 -0.14 -0.42 19 1 0.01 0.00 -0.02 -0.39 0.15 -0.43 -0.38 0.14 -0.41 46 47 48 A A A Frequencies -- 2744.0349 2748.4182 2753.7098 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5077 53.1378 58.8881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 5 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 1 0.42 -0.24 0.21 0.33 -0.19 0.16 -0.36 0.20 -0.17 11 1 -0.42 -0.24 -0.21 0.33 0.19 0.16 0.36 0.20 0.17 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 19 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 49 50 51 A A A Frequencies -- 2761.0118 2761.6551 2770.5863 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1363 249.4347 21.1286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 4 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 7 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 8 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 9 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 10 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 11 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 12 1 0.00 0.15 0.00 -0.01 0.35 0.00 0.00 0.20 0.00 13 1 -0.07 0.55 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 14 1 0.07 0.56 -0.12 0.03 0.22 -0.05 -0.06 -0.52 0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 19 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.039322574.132692756.89784 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 -0.00001 Z -0.02126 0.00001 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) 0.09623 0.03365 0.03142 Rotational constants (GHZ): 2.00518 0.70111 0.65463 1 imaginary frequencies ignored. Zero-point vibrational energy 345404.2 (Joules/Mol) 82.55358 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.91 111.77 140.90 215.64 237.87 (Kelvin) 327.45 347.24 413.84 526.83 590.22 636.64 646.36 699.70 803.36 1019.00 1049.39 1066.51 1169.74 1180.69 1236.65 1286.71 1358.98 1375.30 1376.45 1404.55 1418.12 1474.98 1509.45 1587.72 1676.20 1716.98 1759.95 1825.54 1877.19 1890.75 1949.21 1988.32 2085.26 2204.97 2360.54 2376.96 2488.07 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095058 Sum of electronic and zero-point Energies= 0.135559 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099059 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.334 100.783 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.282 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.949 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.674 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.189086D-43 -43.723340 -100.676710 Total V=0 0.614867D+17 16.788781 38.657597 Vib (Bot) 0.244142D-57 -57.612357 -132.657354 Vib (Bot) 1 0.280033D+01 0.447210 1.029738 Vib (Bot) 2 0.265205D+01 0.423581 0.975331 Vib (Bot) 3 0.209652D+01 0.321498 0.740277 Vib (Bot) 4 0.135297D+01 0.131288 0.302302 Vib (Bot) 5 0.122080D+01 0.086644 0.199505 Vib (Bot) 6 0.866333D+00 -0.062315 -0.143486 Vib (Bot) 7 0.811943D+00 -0.090475 -0.208326 Vib (Bot) 8 0.665704D+00 -0.176719 -0.406910 Vib (Bot) 9 0.498495D+00 -0.302339 -0.696161 Vib (Bot) 10 0.431212D+00 -0.365309 -0.841156 Vib (Bot) 11 0.389905D+00 -0.409041 -0.941852 Vib (Bot) 12 0.381958D+00 -0.417984 -0.962445 Vib (Bot) 13 0.342034D+00 -0.465931 -1.072847 Vib (Bot) 14 0.278799D+00 -0.554709 -1.277265 Vib (V=0) 0.793896D+03 2.899764 6.676953 Vib (V=0) 1 0.334462D+01 0.524347 1.207353 Vib (V=0) 2 0.319877D+01 0.504983 1.162766 Vib (V=0) 3 0.265531D+01 0.424116 0.976563 Vib (V=0) 4 0.194240D+01 0.288339 0.663926 Vib (V=0) 5 0.181922D+01 0.259886 0.598409 Vib (V=0) 6 0.150027D+01 0.176168 0.405643 Vib (V=0) 7 0.145355D+01 0.162429 0.374006 Vib (V=0) 8 0.133256D+01 0.124688 0.287104 Vib (V=0) 9 0.120604D+01 0.081363 0.187345 Vib (V=0) 10 0.116026D+01 0.064555 0.148644 Vib (V=0) 11 0.113406D+01 0.054634 0.125800 Vib (V=0) 12 0.112920D+01 0.052771 0.121509 Vib (V=0) 13 0.110579D+01 0.043674 0.100564 Vib (V=0) 14 0.107248D+01 0.030388 0.069970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904697D+06 5.956503 13.715355 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016067 -0.000016661 -0.000008303 2 6 0.000024959 0.000018840 -0.000010920 3 6 -0.000008237 0.000001753 0.000008390 4 6 0.000003998 0.000009247 -0.000001395 5 6 0.000003419 -0.000009160 -0.000000976 6 6 -0.000007650 -0.000001283 0.000007247 7 6 -0.000030046 -0.000001271 -0.000014813 8 6 -0.000040700 0.000001242 -0.000018323 9 1 -0.000000132 0.000000183 -0.000000280 10 1 -0.000000341 0.000000117 -0.000000185 11 1 -0.000000272 -0.000000100 -0.000000146 12 1 -0.000000152 -0.000000227 -0.000000179 13 1 0.000001698 0.000000323 0.000000639 14 1 0.000002695 -0.000002275 0.000002012 15 16 0.000023479 -0.000003867 0.000019670 16 8 -0.000000882 0.000001931 0.000004241 17 8 0.000004007 0.000000717 -0.000000018 18 1 0.000003532 0.000001649 0.000005405 19 1 0.000004558 -0.000001158 0.000007936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040700 RMS 0.000010609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021492 RMS 0.000004337 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 --- -0.04094 0.00609 0.00667 0.00730 0.00844 Eigenvalues --- 0.00852 0.01084 0.01490 0.01654 0.01703 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03589 Eigenvalues --- 0.03694 0.04568 0.06616 0.07903 0.10307 Eigenvalues --- 0.10512 0.10922 0.11043 0.11050 0.11629 Eigenvalues --- 0.14792 0.14917 0.15919 0.22738 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35683 0.38931 0.42780 Eigenvalues --- 0.49750 0.52280 0.55783 0.59528 0.63732 Eigenvalues --- 0.70388 Eigenvectors required to have negative eigenvalues: R17 R14 D21 D11 D24 1 -0.52912 -0.52908 0.29149 -0.29148 0.24289 D14 R22 R21 A29 R5 1 -0.24288 -0.11456 -0.11456 0.10808 0.09873 Angle between quadratic step and forces= 115.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008106 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75874 0.00001 0.00000 -0.00004 -0.00004 2.75870 R2 2.75393 0.00001 0.00000 -0.00002 -0.00002 2.75391 R3 2.59698 -0.00001 0.00000 0.00005 0.00005 2.59703 R4 2.75392 0.00001 0.00000 -0.00001 -0.00001 2.75391 R5 2.59700 -0.00002 0.00000 0.00003 0.00003 2.59703 R6 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00001 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56040 0.00000 0.00000 0.00001 0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47534 0.00002 0.00000 -0.00050 -0.00050 4.47484 R15 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47513 0.00002 0.00000 -0.00030 -0.00030 4.47484 R18 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69082 0.00000 0.00000 0.00003 0.00003 2.69085 R20 2.69419 0.00000 0.00000 0.00002 0.00002 2.69421 R21 4.68542 0.00000 0.00000 -0.00015 -0.00015 4.68526 R22 4.68539 0.00000 0.00000 -0.00012 -0.00012 4.68526 A1 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A2 2.09121 0.00000 0.00000 -0.00007 -0.00007 2.09115 A3 2.11848 0.00000 0.00000 0.00003 0.00003 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09119 0.00000 0.00000 -0.00004 -0.00004 2.09115 A6 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.11522 0.00000 0.00000 -0.00002 -0.00002 2.11521 A20 1.59429 0.00000 0.00000 0.00011 0.00011 1.59440 A21 2.16692 0.00000 0.00000 -0.00003 -0.00003 2.16689 A22 1.97800 0.00000 0.00000 -0.00011 -0.00011 1.97789 A23 1.95093 0.00000 0.00000 -0.00001 -0.00001 1.95092 A24 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A25 1.59434 0.00000 0.00000 0.00006 0.00006 1.59440 A26 2.16688 0.00001 0.00000 0.00001 0.00001 2.16689 A27 1.97799 0.00000 0.00000 -0.00010 -0.00010 1.97789 A28 1.95093 0.00000 0.00000 -0.00002 -0.00002 1.95092 A29 1.27893 -0.00001 0.00000 0.00006 0.00006 1.27900 A30 1.98238 0.00000 0.00000 0.00003 0.00003 1.98242 A31 1.86929 0.00000 0.00000 0.00011 0.00011 1.86940 A32 1.18655 0.00000 0.00000 0.00007 0.00007 1.18662 A33 1.98250 0.00000 0.00000 -0.00009 -0.00009 1.98242 A34 1.86929 0.00000 0.00000 0.00011 0.00011 1.86940 A35 1.18657 0.00000 0.00000 0.00005 0.00005 1.18662 A36 2.24432 0.00000 0.00000 -0.00013 -0.00013 2.24419 A37 2.43119 0.00000 0.00000 0.00006 0.00006 2.43125 A38 2.43132 0.00000 0.00000 -0.00007 -0.00007 2.43125 A39 1.47355 0.00000 0.00000 0.00011 0.00011 1.47366 A40 1.47354 0.00000 0.00000 0.00011 0.00011 1.47366 A41 0.91239 0.00000 0.00000 0.00004 0.00004 0.91243 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.96254 0.00000 0.00000 -0.00010 -0.00010 2.96244 D3 -2.96258 0.00000 0.00000 0.00013 0.00013 -2.96244 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.02535 0.00000 0.00000 -0.00001 -0.00001 0.02534 D6 -3.13339 0.00000 0.00000 -0.00001 -0.00001 -3.13341 D7 2.98497 0.00000 0.00000 -0.00014 -0.00014 2.98483 D8 -0.17377 0.00000 0.00000 -0.00015 -0.00015 -0.17392 D9 2.86171 0.00000 0.00000 -0.00014 -0.00014 2.86157 D10 0.79329 0.00000 0.00000 -0.00007 -0.00007 0.79322 D11 -0.64257 0.00001 0.00000 -0.00034 -0.00034 -0.64290 D12 -0.09462 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D13 -2.16303 0.00000 0.00000 0.00006 0.00006 -2.16298 D14 2.68429 0.00001 0.00000 -0.00021 -0.00021 2.68408 D15 -0.02534 0.00000 0.00000 -0.00001 -0.00001 -0.02534 D16 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D17 -2.98494 0.00000 0.00000 0.00011 0.00011 -2.98483 D18 0.17380 0.00000 0.00000 0.00012 0.00012 0.17392 D19 -2.86175 0.00000 0.00000 0.00017 0.00017 -2.86157 D20 -0.79331 0.00000 0.00000 0.00009 0.00009 -0.79322 D21 0.64268 -0.00001 0.00000 0.00022 0.00022 0.64290 D22 0.09457 0.00000 0.00000 0.00006 0.00006 0.09463 D23 2.16300 0.00000 0.00000 -0.00003 -0.00003 2.16298 D24 -2.68419 -0.00001 0.00000 0.00011 0.00011 -2.68408 D25 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D26 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D27 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D28 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.13669 0.00000 0.00000 0.00001 0.00001 3.13670 D31 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D35 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87976 0.00000 0.00000 0.00003 0.00003 -0.87973 D38 1.02180 0.00000 0.00000 -0.00005 -0.00005 1.02176 D39 -2.68143 0.00000 0.00000 -0.00008 -0.00008 -2.68151 D40 -1.34682 0.00000 0.00000 0.00002 0.00002 -1.34680 D41 -3.06236 0.00000 0.00000 0.00003 0.00003 -3.06233 D42 -1.16079 0.00000 0.00000 -0.00005 -0.00005 -1.16084 D43 1.41916 0.00000 0.00000 -0.00009 -0.00009 1.41907 D44 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D45 0.87976 0.00000 0.00000 -0.00003 -0.00003 0.87973 D46 -1.02166 0.00000 0.00000 -0.00010 -0.00010 -1.02176 D47 2.68144 0.00000 0.00000 0.00008 0.00008 2.68151 D48 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D49 3.06237 0.00000 0.00000 -0.00004 -0.00004 3.06233 D50 1.16095 0.00000 0.00000 -0.00011 -0.00011 1.16084 D51 -1.41914 0.00000 0.00000 0.00007 0.00007 -1.41907 D52 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000331 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy= 9.823035D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3682 -DE/DX = 0.0 ! ! R15 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(8,14) 1.084 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3681 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4794 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9766 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8177 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3802 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9772 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8163 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3808 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4128 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1423 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6237 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7815 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7815 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6237 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4129 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1421 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4375 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1934 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3462 -DE/DX = 0.0 ! ! A21 A(1,7,18) 124.1554 -DE/DX = 0.0 ! ! A22 A(13,7,15) 113.3309 -DE/DX = 0.0 ! ! A23 A(13,7,18) 111.78 -DE/DX = 0.0 ! ! A24 A(2,8,14) 121.1929 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3491 -DE/DX = 0.0 ! ! A26 A(2,8,19) 124.1533 -DE/DX = 0.0 ! ! A27 A(14,8,15) 113.3304 -DE/DX = 0.0 ! ! A28 A(14,8,19) 111.7802 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2774 -DE/DX = 0.0 ! ! A30 A(7,15,16) 113.5822 -DE/DX = 0.0 ! ! A31 A(7,15,17) 107.1027 -DE/DX = 0.0 ! ! A32 A(7,15,19) 67.9845 -DE/DX = 0.0 ! ! A33 A(8,15,16) 113.5889 -DE/DX = 0.0 ! ! A34 A(8,15,17) 107.1024 -DE/DX = 0.0 ! ! A35 A(8,15,18) 67.9856 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.59 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.297 -DE/DX = 0.0 ! ! A38 A(16,15,19) 139.3047 -DE/DX = 0.0 ! ! A39 A(17,15,18) 84.4281 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4278 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2762 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0007 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7411 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7432 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4525 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5302 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0264 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9563 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 163.9638 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 45.4525 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -36.8164 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -5.4213 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -123.9327 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 153.7985 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4516 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5309 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0245 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.958 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -163.9659 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) -45.4534 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 36.8229 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 5.4184 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 123.9309 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -153.7928 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8019 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.535 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1733 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0003 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.719 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7195 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0002 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4897 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5352 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.802 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1731 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -50.4066 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 58.545 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -153.6347 -DE/DX = 0.0 ! ! D40 D(1,7,15,19) -77.1671 -DE/DX = 0.0 ! ! D41 D(13,7,15,8) -175.4601 -DE/DX = 0.0 ! ! D42 D(13,7,15,16) -66.5085 -DE/DX = 0.0 ! ! D43 D(13,7,15,17) 81.3118 -DE/DX = 0.0 ! ! D44 D(13,7,15,19) 157.7794 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) 50.4064 -DE/DX = 0.0 ! ! D46 D(2,8,15,16) -58.5366 -DE/DX = 0.0 ! ! D47 D(2,8,15,17) 153.635 -DE/DX = 0.0 ! ! D48 D(2,8,15,18) 77.1665 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 175.4607 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 66.5177 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -81.3107 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 11:50:39 2017.