Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11840. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp16 15_ex3_ch_transitionstate.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.39039 0.76577 0. C 0.39352 2.23111 0.00713 C 1.54081 2.90788 0.60535 C 2.584 2.21343 1.11586 C 2.58062 0.76305 1.10914 C 1.53432 0.07821 0.59205 C -0.74071 0.0853 -0.3608 C -0.73402 2.92017 -0.34725 H 1.52614 3.99775 0.6087 H 3.44929 2.71539 1.54772 H 3.44347 0.25308 1.53647 H 1.51466 -1.01157 0.58536 H -1.45346 0.42657 -1.10546 H -1.45048 2.58817 -1.09234 S -2.06998 1.49273 1.04072 O -3.37966 1.49543 0.47948 O -1.67114 1.48146 2.40647 H -0.84303 3.97652 -0.1293 H -0.85403 -0.97272 -0.15289 Add virtual bond connecting atoms S15 and C7 Dist= 4.52D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.53D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4654 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4601 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3684 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4602 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3681 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3532 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4504 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3532 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) 1.0858 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.39 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0857 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3977 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0841 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4744 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4766 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4249 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4228 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.856 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0201 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3551 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8491 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.0417 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.348 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4949 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.0084 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4905 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.64 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6905 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.669 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6408 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.6699 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6888 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4943 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.0137 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4858 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.5489 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 90.7034 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.4053 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 111.6919 calculate D2E/DX2 analytically ! ! A23 A(15,7,19) 113.8338 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.5847 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 90.5392 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 121.4371 calculate D2E/DX2 analytically ! ! A27 A(14,8,18) 111.6908 calculate D2E/DX2 analytically ! ! A28 A(15,8,18) 114.0602 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 72.6162 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.4361 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 106.341 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 113.7227 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.3938 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 106.4395 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.8402 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 51.7744 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 83.5807 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 139.4007 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 83.6751 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 139.4734 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 129.4755 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0278 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.1155 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.1225 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0207 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.2936 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.6004 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.249 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.645 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 33.7044 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -46.4344 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -165.1834 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -156.5545 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.3067 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 4.5577 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.2557 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.6401 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.2632 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.6325 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -33.439 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 46.2656 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 165.1871 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 156.7695 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.5259 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -4.6044 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.3099 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.9467 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.6259 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1174 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0102 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7421 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7636 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0113 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.3097 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.6242 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.9481 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.118 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 51.0179 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.8145 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 153.5648 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -57.9504 calculate D2E/DX2 analytically ! ! D41 D(19,7,15,8) 176.127 calculate D2E/DX2 analytically ! ! D42 D(19,7,15,14) -157.0764 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,16) -81.3261 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,17) 67.1587 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -51.0219 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.8642 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.438 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 57.7951 calculate D2E/DX2 analytically ! ! D49 D(18,8,15,7) -176.1507 calculate D2E/DX2 analytically ! ! D50 D(18,8,15,13) 157.007 calculate D2E/DX2 analytically ! ! D51 D(18,8,15,16) 81.4332 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,17) -67.3337 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390390 0.765766 0.000000 2 6 0 0.393520 2.231109 0.007133 3 6 0 1.540813 2.907877 0.605347 4 6 0 2.583998 2.213434 1.115864 5 6 0 2.580624 0.763050 1.109141 6 6 0 1.534321 0.078208 0.592045 7 6 0 -0.740709 0.085298 -0.360804 8 6 0 -0.734022 2.920175 -0.347254 9 1 0 1.526143 3.997749 0.608701 10 1 0 3.449290 2.715387 1.547715 11 1 0 3.443471 0.253080 1.536468 12 1 0 1.514662 -1.011571 0.585364 13 1 0 -1.453459 0.426566 -1.105461 14 1 0 -1.450477 2.588172 -1.092342 15 16 0 -2.069981 1.492735 1.040716 16 8 0 -3.379665 1.495435 0.479475 17 8 0 -1.671143 1.481460 2.406466 18 1 0 -0.843032 3.976524 -0.129299 19 1 0 -0.854028 -0.972719 -0.152893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465364 0.000000 3 C 2.505705 1.460190 0.000000 4 C 2.855313 2.455156 1.353186 0.000000 5 C 2.455061 2.855353 2.436247 1.450404 0.000000 6 C 1.460079 2.505700 2.829708 2.436267 1.353199 7 C 1.368430 2.454864 3.755761 4.214640 3.694772 8 C 2.454866 1.368120 2.466267 3.694517 4.214398 9 H 3.479392 2.183057 1.089976 2.135428 3.438844 10 H 3.943769 3.456248 2.137146 1.089579 2.181410 11 H 3.456137 3.943814 3.396328 2.181419 1.089579 12 H 2.183017 3.479409 3.919586 3.438832 2.135392 13 H 2.176437 2.811685 4.248462 4.942493 4.614272 14 H 2.811257 2.176388 3.454298 4.614498 4.942406 15 S 2.768573 2.771701 3.902564 4.710050 4.707998 16 O 3.869836 3.873144 5.120736 6.040347 6.038039 17 O 3.248571 3.252938 3.949096 4.506403 4.502964 18 H 3.441949 2.143396 2.713748 4.050118 4.856086 19 H 2.143428 3.441874 4.622685 4.856062 4.049995 6 7 8 9 10 6 C 0.000000 7 C 2.466522 0.000000 8 C 3.755588 2.834917 0.000000 9 H 3.919585 4.624482 2.680179 0.000000 10 H 3.396340 5.302443 4.597058 2.494934 0.000000 11 H 2.137140 4.597299 5.302193 4.308067 2.462340 12 H 1.089977 2.680495 4.624390 5.009388 4.308030 13 H 3.453941 1.085813 2.703803 4.956786 6.026192 14 H 4.248070 2.702461 1.085675 3.706848 5.567208 15 S 3.897844 2.390000 2.397672 4.403844 5.675762 16 O 5.115512 3.107836 3.116535 5.508650 7.018835 17 O 3.941604 3.236164 3.245161 4.448180 5.336559 18 H 4.622663 3.899449 1.084094 2.481549 4.777747 19 H 2.713594 1.084190 3.899590 5.563344 5.917156 11 12 13 14 15 11 H 0.000000 12 H 2.494844 0.000000 13 H 5.566849 3.706328 0.000000 14 H 6.026112 4.956299 2.161648 0.000000 15 S 5.672801 4.396426 2.474448 2.476632 0.000000 16 O 7.015402 5.500066 2.713811 2.717802 1.424876 17 O 5.331519 4.436324 3.673393 3.676297 1.422839 18 H 5.917172 5.563322 3.731985 1.795540 3.007249 19 H 4.777554 2.481376 1.795745 3.730719 2.996950 16 17 18 19 16 O 0.000000 17 O 2.575371 0.000000 18 H 3.600127 3.652563 0.000000 19 H 3.587550 3.638817 4.949311 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 0.650617 -0.728116 -0.657569 2 6 0 0.653747 0.737227 -0.650436 3 6 0 1.801040 1.413995 -0.052222 4 6 0 2.844225 0.719552 0.458295 5 6 0 2.840851 -0.730832 0.451572 6 6 0 1.794548 -1.415674 -0.065524 7 6 0 -0.480482 -1.408584 -1.018373 8 6 0 -0.473795 1.426293 -1.004823 9 1 0 1.786370 2.503867 -0.048868 10 1 0 3.709517 1.221506 0.890146 11 1 0 3.703698 -1.240801 0.878899 12 1 0 1.774889 -2.505453 -0.072205 13 1 0 -1.193232 -1.067316 -1.763030 14 1 0 -1.190250 1.094290 -1.749911 15 16 0 -1.809754 -0.001147 0.383147 16 8 0 -3.119438 0.001553 -0.178094 17 8 0 -1.410916 -0.012422 1.748897 18 1 0 -0.582805 2.482642 -0.786868 19 1 0 -0.593801 -2.466601 -0.810462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9822797 0.7021942 0.6570983 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 337.5805358067 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) = 0.378851303100E-02 A.U. after 21 cycles NFock= 20 Conv=0.86D-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=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=8.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.61D-03 Max=2.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.95D-04 Max=5.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=6.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.63D-06 Max=6.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.89D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.09D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.79D-08 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.30D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.16D-09 Max=2.87D-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 -- -1.17818 -1.10905 -1.09266 -1.03206 -0.99849 Alpha occ. eigenvalues -- -0.91141 -0.85797 -0.78188 -0.73646 -0.73074 Alpha occ. eigenvalues -- -0.64122 -0.62051 -0.60227 -0.55320 -0.55240 Alpha occ. eigenvalues -- -0.54172 -0.53761 -0.53241 -0.52097 -0.51104 Alpha occ. eigenvalues -- -0.48232 -0.46656 -0.44294 -0.43386 -0.43066 Alpha occ. eigenvalues -- -0.41493 -0.40092 -0.33014 -0.32954 Alpha virt. eigenvalues -- -0.05315 -0.01518 0.01729 0.02753 0.04405 Alpha virt. eigenvalues -- 0.08170 0.10331 0.12953 0.13334 0.14675 Alpha virt. eigenvalues -- 0.15870 0.17073 0.17694 0.18385 0.19694 Alpha virt. eigenvalues -- 0.19763 0.20242 0.20414 0.20829 0.21373 Alpha virt. eigenvalues -- 0.21491 0.21500 0.22080 0.29228 0.29664 Alpha virt. eigenvalues -- 0.30364 0.30645 0.34060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.944453 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.945083 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173099 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124717 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124356 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173405 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 4.407405 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.406216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844264 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849635 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849656 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844213 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 0.823620 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823891 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.700557 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.663023 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633899 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834325 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 0.834182 Mulliken charges: 1 1 C 0.055547 2 C 0.054917 3 C -0.173099 4 C -0.124717 5 C -0.124356 6 C -0.173405 7 C -0.407405 8 C -0.406216 9 H 0.155736 10 H 0.150365 11 H 0.150344 12 H 0.155787 13 H 0.176380 14 H 0.176109 15 S 1.299443 16 O -0.663023 17 O -0.633899 18 H 0.165675 19 H 0.165818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055547 2 C 0.054917 3 C -0.017363 4 C 0.025648 5 C 0.025988 6 C -0.017618 7 C -0.065207 8 C -0.064433 15 S 1.299443 16 O -0.663023 17 O -0.633899 APT charges: 1 1 C 0.055547 2 C 0.054917 3 C -0.173099 4 C -0.124717 5 C -0.124356 6 C -0.173405 7 C -0.407405 8 C -0.406216 9 H 0.155736 10 H 0.150365 11 H 0.150344 12 H 0.155787 13 H 0.176380 14 H 0.176109 15 S 1.299443 16 O -0.663023 17 O -0.633899 18 H 0.165675 19 H 0.165818 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055547 2 C 0.054917 3 C -0.017363 4 C 0.025648 5 C 0.025988 6 C -0.017618 7 C -0.065207 8 C -0.064433 15 S 1.299443 16 O -0.663023 17 O -0.633899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2654 Y= 0.0218 Z= -1.9249 Tot= 3.7906 N-N= 3.375805358067D+02 E-N=-6.032672567398D+02 KE=-3.433801105483D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 126.843 -0.203 80.833 30.309 -0.046 56.486 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 0.000005512 -0.000023803 0.000023876 2 6 0.000001540 0.000017789 0.000018137 3 6 0.000003957 -0.000002491 -0.000001159 4 6 -0.000006226 -0.000002521 -0.000005187 5 6 0.000007951 0.000016113 0.000002504 6 6 -0.000016704 -0.000005822 -0.000011366 7 6 0.002348831 -0.002450462 -0.002424678 8 6 0.002214356 0.002368755 -0.002338401 9 1 0.000001551 -0.000003805 0.000002803 10 1 -0.000002258 0.000001890 0.000000984 11 1 0.000001402 -0.000001451 -0.000000872 12 1 -0.000003252 0.000000250 0.000000961 13 1 0.000001585 -0.000013784 -0.000011261 14 1 -0.000004900 0.000011392 0.000015259 15 16 -0.004575503 0.000056942 0.004671046 16 8 0.000004941 0.000019477 0.000024944 17 8 0.000026811 0.000009947 0.000044454 18 1 -0.000000140 -0.000004770 0.000004217 19 1 -0.000009455 0.000006355 -0.000016260 ------------------------------------------------------------------- Cartesian Forces: Max 0.004671046 RMS 0.001155825 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003036656 RMS 0.000458857 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 --- -0.02694 0.00539 0.00608 0.00702 0.00828 Eigenvalues --- 0.00866 0.01062 0.01446 0.01495 0.01618 Eigenvalues --- 0.01749 0.01971 0.02035 0.02228 0.02307 Eigenvalues --- 0.02554 0.02864 0.03014 0.03212 0.03525 Eigenvalues --- 0.03600 0.04332 0.06546 0.07907 0.10267 Eigenvalues --- 0.10354 0.10917 0.11042 0.11053 0.11494 Eigenvalues --- 0.14759 0.14863 0.15946 0.22810 0.23445 Eigenvalues --- 0.25909 0.26183 0.26968 0.27094 0.27506 Eigenvalues --- 0.27977 0.30315 0.36473 0.38703 0.42405 Eigenvalues --- 0.49882 0.52488 0.56988 0.61024 0.64264 Eigenvalues --- 0.70700 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.52059 -0.52007 0.30209 -0.30127 0.24396 D22 R20 R19 A29 A41 1 -0.24351 -0.12442 -0.12374 0.10469 -0.08155 RFO step: Lambda0=6.515900643D-04 Lambda=-1.62911326D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01656721 RMS(Int)= 0.00033899 Iteration 2 RMS(Cart)= 0.00029730 RMS(Int)= 0.00011158 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00011158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76914 0.00054 0.00000 -0.01128 -0.01140 2.75774 R2 2.75915 -0.00003 0.00000 -0.00557 -0.00559 2.75356 R3 2.58596 0.00027 0.00000 0.01178 0.01173 2.59769 R4 2.75936 -0.00002 0.00000 -0.00573 -0.00575 2.75361 R5 2.58537 0.00029 0.00000 0.01226 0.01224 2.59761 R6 2.55715 0.00001 0.00000 0.00338 0.00340 2.56055 R7 2.05976 0.00000 0.00000 -0.00017 -0.00017 2.05958 R8 2.74087 0.00003 0.00000 -0.00474 -0.00470 2.73617 R9 2.05901 0.00000 0.00000 -0.00008 -0.00008 2.05893 R10 2.55718 0.00003 0.00000 0.00337 0.00338 2.56056 R11 2.05901 0.00000 0.00000 -0.00009 -0.00009 2.05892 R12 2.05976 0.00000 0.00000 -0.00017 -0.00017 2.05958 R13 2.05189 -0.00006 0.00000 0.00019 0.00027 2.05216 R14 4.51645 0.00304 0.00000 -0.05317 -0.05324 4.46320 R15 2.04882 -0.00001 0.00000 -0.00019 -0.00019 2.04863 R16 2.05163 -0.00006 0.00000 0.00039 0.00051 2.05214 R17 4.53094 0.00290 0.00000 -0.06714 -0.06724 4.46370 R18 2.04864 0.00000 0.00000 -0.00005 -0.00005 2.04860 R19 4.67603 0.00080 0.00000 0.00484 0.00493 4.68095 R20 4.68016 0.00075 0.00000 0.00104 0.00112 4.68128 R21 2.69262 -0.00001 0.00000 0.00211 0.00211 2.69473 R22 2.68878 0.00005 0.00000 0.00270 0.00270 2.69148 A1 2.05697 -0.00004 0.00000 0.00233 0.00239 2.05936 A2 2.09475 0.00006 0.00000 -0.00455 -0.00486 2.08988 A3 2.11805 0.00000 0.00000 0.00076 0.00098 2.11902 A4 2.05686 -0.00005 0.00000 0.00240 0.00244 2.05930 A5 2.09512 0.00007 0.00000 -0.00484 -0.00512 2.09000 A6 2.11792 0.00000 0.00000 0.00086 0.00106 2.11898 A7 2.12049 0.00000 0.00000 -0.00159 -0.00165 2.11884 A8 2.04218 0.00001 0.00000 0.00248 0.00250 2.04468 A9 2.12041 0.00000 0.00000 -0.00091 -0.00088 2.11953 A10 2.10556 0.00005 0.00000 -0.00083 -0.00082 2.10474 A11 2.12390 -0.00003 0.00000 -0.00122 -0.00122 2.12268 A12 2.05371 -0.00002 0.00000 0.00204 0.00204 2.05575 A13 2.10558 0.00005 0.00000 -0.00086 -0.00086 2.10472 A14 2.05373 -0.00003 0.00000 0.00204 0.00203 2.05576 A15 2.12387 -0.00003 0.00000 -0.00118 -0.00118 2.12269 A16 2.12048 -0.00001 0.00000 -0.00159 -0.00165 2.11883 A17 2.04227 0.00000 0.00000 0.00240 0.00242 2.04470 A18 2.12033 0.00001 0.00000 -0.00083 -0.00080 2.11952 A19 2.17379 0.00009 0.00000 -0.00677 -0.00716 2.16663 A20 1.58307 0.00053 0.00000 0.01396 0.01407 1.59715 A21 2.11892 0.00008 0.00000 -0.00431 -0.00430 2.11462 A22 1.94939 -0.00002 0.00000 0.00124 0.00102 1.95041 A23 1.98677 -0.00014 0.00000 -0.01092 -0.01100 1.97578 A24 2.17441 0.00009 0.00000 -0.00719 -0.00765 2.16676 A25 1.58021 0.00054 0.00000 0.01658 0.01673 1.59693 A26 2.11948 0.00008 0.00000 -0.00477 -0.00479 2.11469 A27 1.94937 -0.00002 0.00000 0.00129 0.00103 1.95040 A28 1.99073 -0.00017 0.00000 -0.01517 -0.01523 1.97550 A29 1.26739 -0.00065 0.00000 0.01399 0.01379 1.28118 A30 1.17698 -0.00035 0.00000 0.01180 0.01192 1.18891 A31 1.85600 0.00019 0.00000 0.01678 0.01666 1.87266 A32 1.98484 0.00003 0.00000 -0.00344 -0.00336 1.98147 A33 1.17624 -0.00035 0.00000 0.01257 0.01261 1.18885 A34 1.85772 0.00016 0.00000 0.01480 0.01465 1.87237 A35 1.98689 0.00003 0.00000 -0.00612 -0.00606 1.98083 A36 0.90363 -0.00004 0.00000 0.01033 0.01075 0.91438 A37 1.45876 0.00023 0.00000 0.01795 0.01793 1.47669 A38 2.43300 -0.00014 0.00000 -0.00194 -0.00203 2.43097 A39 1.46041 0.00021 0.00000 0.01611 0.01609 1.47649 A40 2.43427 -0.00014 0.00000 -0.00386 -0.00402 2.43025 A41 2.25977 -0.00003 0.00000 -0.01867 -0.01869 2.24108 D1 0.00048 0.00000 0.00000 -0.00069 -0.00069 -0.00021 D2 -2.96908 -0.00016 0.00000 0.00934 0.00926 -2.95981 D3 2.96920 0.00016 0.00000 -0.00995 -0.00988 2.95932 D4 -0.00036 0.00000 0.00000 0.00007 0.00008 -0.00029 D5 -0.02258 0.00005 0.00000 -0.00298 -0.00299 -0.02556 D6 3.13462 0.00005 0.00000 -0.00114 -0.00115 3.13347 D7 -2.98886 -0.00012 0.00000 0.00696 0.00696 -2.98190 D8 0.16834 -0.00012 0.00000 0.00880 0.00881 0.17714 D9 0.58825 -0.00077 0.00000 0.06352 0.06335 0.65161 D10 -0.81043 0.00007 0.00000 0.02030 0.02021 -0.79022 D11 -2.88299 -0.00016 0.00000 0.02535 0.02529 -2.85771 D12 -2.73239 -0.00061 0.00000 0.05405 0.05396 -2.67843 D13 2.15211 0.00023 0.00000 0.01084 0.01082 2.16293 D14 0.07955 0.00000 0.00000 0.01589 0.01589 0.09544 D15 0.02192 -0.00005 0.00000 0.00393 0.00394 0.02585 D16 -3.13531 -0.00005 0.00000 0.00210 0.00210 -3.13321 D17 2.98911 0.00012 0.00000 -0.00683 -0.00683 2.98228 D18 -0.16812 0.00012 0.00000 -0.00866 -0.00866 -0.17678 D19 -0.58362 0.00074 0.00000 -0.06770 -0.06752 -0.65114 D20 0.80749 -0.00004 0.00000 -0.01709 -0.01703 0.79046 D21 2.88306 0.00016 0.00000 -0.02563 -0.02558 2.85748 D22 2.73614 0.00058 0.00000 -0.05744 -0.05733 2.67882 D23 -2.15593 -0.00020 0.00000 -0.00683 -0.00683 -2.16277 D24 -0.08036 0.00000 0.00000 -0.01537 -0.01539 -0.09575 D25 -0.02286 0.00005 0.00000 -0.00351 -0.00351 -0.02637 D26 3.12321 0.00002 0.00000 -0.00287 -0.00287 3.12034 D27 3.13506 0.00005 0.00000 -0.00163 -0.00163 3.13343 D28 -0.00205 0.00002 0.00000 -0.00099 -0.00099 -0.00304 D29 0.00018 0.00000 0.00000 -0.00025 -0.00025 -0.00007 D30 -3.13709 -0.00003 0.00000 0.00036 0.00036 -3.13673 D31 3.13747 0.00003 0.00000 -0.00087 -0.00087 3.13659 D32 0.00020 0.00000 0.00000 -0.00026 -0.00026 -0.00006 D33 0.02286 -0.00005 0.00000 0.00351 0.00351 0.02637 D34 -3.13503 -0.00005 0.00000 0.00162 0.00162 -3.13342 D35 -3.12323 -0.00002 0.00000 0.00288 0.00288 -3.12035 D36 0.00206 -0.00001 0.00000 0.00099 0.00099 0.00305 D37 0.89043 -0.00040 0.00000 -0.01232 -0.01235 0.87808 D38 1.35812 -0.00043 0.00000 -0.01251 -0.01265 1.34547 D39 2.68021 -0.00043 0.00000 0.00250 0.00261 2.68282 D40 -1.01143 -0.00019 0.00000 -0.01115 -0.01117 -1.02260 D41 3.07400 -0.00007 0.00000 -0.01313 -0.01320 3.06080 D42 -2.74150 -0.00009 0.00000 -0.01332 -0.01350 -2.75500 D43 -1.41941 -0.00009 0.00000 0.00169 0.00176 -1.41765 D44 1.17214 0.00014 0.00000 -0.01196 -0.01202 1.16012 D45 -0.89050 0.00041 0.00000 0.01236 0.01236 -0.87814 D46 -1.35899 0.00044 0.00000 0.01336 0.01342 -1.34557 D47 -2.67800 0.00041 0.00000 -0.00514 -0.00526 -2.68326 D48 1.00872 0.00021 0.00000 0.01468 0.01464 1.02336 D49 -3.07441 0.00008 0.00000 0.01359 0.01368 -3.06073 D50 2.74029 0.00011 0.00000 0.01459 0.01474 2.75503 D51 1.42128 0.00007 0.00000 -0.00391 -0.00394 1.41733 D52 -1.17519 -0.00012 0.00000 0.01591 0.01596 -1.15924 Item Value Threshold Converged? Maximum Force 0.003037 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.078672 0.001800 NO RMS Displacement 0.016575 0.001200 NO Predicted change in Energy= 2.514077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394594 0.767628 0.005123 2 6 0 0.396755 2.226937 0.012963 3 6 0 1.541509 2.905909 0.606104 4 6 0 2.590610 2.212023 1.109986 5 6 0 2.588523 0.764128 1.102033 6 6 0 1.537385 0.078863 0.590646 7 6 0 -0.748893 0.089246 -0.343964 8 6 0 -0.744500 2.912540 -0.329089 9 1 0 1.525255 3.995657 0.611898 10 1 0 3.457071 2.716349 1.536587 11 1 0 3.453541 0.252645 1.522997 12 1 0 1.517970 -1.010831 0.584480 13 1 0 -1.436530 0.412629 -1.119771 14 1 0 -1.433188 2.599555 -1.108206 15 16 0 -2.072955 1.495614 1.015154 16 8 0 -3.388478 1.500854 0.464859 17 8 0 -1.687454 1.488444 2.386242 18 1 0 -0.861543 3.962885 -0.087668 19 1 0 -0.868948 -0.963346 -0.113993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459332 0.000000 3 C 2.499768 1.457148 0.000000 4 C 2.851225 2.452892 1.354986 0.000000 5 C 2.452865 2.851268 2.435038 1.447918 0.000000 6 C 1.457122 2.499795 2.827092 2.435029 1.354990 7 C 1.374637 2.451455 3.752621 4.215736 3.699286 8 C 2.451506 1.374596 2.469913 3.699272 4.215783 9 H 3.473721 2.181881 1.089884 2.136451 3.437084 10 H 3.939754 3.453474 2.138015 1.089536 2.180454 11 H 3.453449 3.939794 3.396523 2.180457 1.089533 12 H 2.181867 3.473744 3.916871 3.437077 2.136452 13 H 2.178171 2.817044 4.250154 4.942418 4.610968 14 H 2.817135 2.178201 3.446961 4.611020 4.942481 15 S 2.763860 2.763817 3.901359 4.719223 4.719321 16 O 3.880800 3.880644 5.128245 6.055695 6.055848 17 O 3.244106 3.243725 3.950228 4.522634 4.523030 18 H 3.434554 2.146383 2.715360 4.051821 4.852875 19 H 2.146392 3.434535 4.615190 4.852796 4.051789 6 7 8 9 10 6 C 0.000000 7 C 2.469953 0.000000 8 C 3.752684 2.823337 0.000000 9 H 3.916871 4.620116 2.685216 0.000000 10 H 3.396518 5.303610 4.601352 2.494712 0.000000 11 H 2.138021 4.601380 5.303661 4.307961 2.463744 12 H 1.089884 2.685302 4.620197 5.006568 4.307957 13 H 3.446897 1.085955 2.711759 4.960740 6.025836 14 H 4.250211 2.711822 1.085944 3.695977 5.560864 15 S 3.901530 2.361824 2.362088 4.399993 5.687114 16 O 5.128548 3.100684 3.100618 5.512752 7.034740 17 O 3.951033 3.208220 3.207839 4.444763 5.356846 18 H 4.615257 3.883743 1.084071 2.487423 4.779381 19 H 2.715355 1.084089 3.883844 5.554353 5.914306 11 12 13 14 15 11 H 0.000000 12 H 2.494719 0.000000 13 H 5.560811 3.695914 0.000000 14 H 6.025890 4.960788 2.186960 0.000000 15 S 5.687270 4.400283 2.477054 2.477225 0.000000 16 O 7.034978 5.513266 2.739596 2.739496 1.425992 17 O 5.357445 4.446062 3.675931 3.675648 1.424270 18 H 5.914396 5.554433 3.741680 1.796370 2.961614 19 H 4.779361 2.487468 1.796398 3.741804 2.961602 16 17 18 19 16 O 0.000000 17 O 2.566193 0.000000 18 H 3.571034 3.595166 0.000000 19 H 3.571467 3.596164 4.926307 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 0.656158 -0.729932 -0.644962 2 6 0 0.656001 0.729400 -0.645445 3 6 0 1.801428 1.413561 -0.059612 4 6 0 2.853140 0.724226 0.445074 5 6 0 2.853353 -0.723691 0.445379 6 6 0 1.801795 -1.413531 -0.058946 7 6 0 -0.487274 -1.412109 -0.986754 8 6 0 -0.487369 1.411227 -0.987982 9 1 0 1.783442 2.503296 -0.059980 10 1 0 3.720060 1.232353 0.866199 11 1 0 3.720444 -1.231391 0.866660 12 1 0 1.784111 -2.503272 -0.058844 13 1 0 -1.177742 -1.094249 -1.762330 14 1 0 -1.177876 1.092710 -1.763238 15 16 0 -1.809531 -0.000116 0.368284 16 8 0 -3.126697 -0.000104 -0.178092 17 8 0 -1.419930 0.001146 1.738231 18 1 0 -0.605377 2.462745 -0.752201 19 1 0 -0.604954 -2.463562 -0.750429 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0095440 0.7015209 0.6547624 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 337.7838997695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003138 -0.000086 -0.000515 Ang= 0.36 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) = 0.399321943257E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-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 0.000786357 0.000604930 0.000343832 2 6 0.000825488 -0.000613186 0.000341811 3 6 -0.000280543 -0.000005754 -0.000245431 4 6 0.000152258 -0.000320659 0.000062744 5 6 0.000151279 0.000319204 0.000065041 6 6 -0.000275959 0.000007424 -0.000236123 7 6 -0.001159808 -0.000068882 0.000314620 8 6 -0.001205881 0.000056574 0.000342672 9 1 -0.000003058 -0.000005314 0.000004863 10 1 -0.000007998 -0.000004185 0.000004949 11 1 -0.000007571 0.000004090 0.000004756 12 1 -0.000003324 0.000005535 0.000004801 13 1 0.000100999 -0.000039064 -0.000159015 14 1 0.000109451 0.000039105 -0.000165080 15 16 0.000721450 0.000027512 -0.000556421 16 8 0.000092556 -0.000008941 0.000013853 17 8 -0.000054787 -0.000010924 -0.000094185 18 1 0.000034353 0.000029163 -0.000028938 19 1 0.000024738 -0.000016627 -0.000018747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205881 RMS 0.000344486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000764402 RMS 0.000142177 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 --- -0.03419 0.00539 0.00608 0.00704 0.00827 Eigenvalues --- 0.00867 0.01062 0.01446 0.01586 0.01618 Eigenvalues --- 0.01748 0.01971 0.02044 0.02228 0.02307 Eigenvalues --- 0.02553 0.02864 0.03014 0.03207 0.03524 Eigenvalues --- 0.03617 0.04363 0.06542 0.07900 0.10257 Eigenvalues --- 0.10354 0.10917 0.11042 0.11052 0.11492 Eigenvalues --- 0.14759 0.14862 0.15944 0.22805 0.23440 Eigenvalues --- 0.25908 0.26182 0.26963 0.27093 0.27505 Eigenvalues --- 0.27977 0.30306 0.36386 0.38702 0.42404 Eigenvalues --- 0.49882 0.52484 0.56987 0.60928 0.64263 Eigenvalues --- 0.70696 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.52522 -0.52137 -0.29928 0.29856 -0.24695 D12 R20 R19 A29 R3 1 0.24623 -0.11497 -0.11367 0.10692 0.08748 RFO step: Lambda0=2.773769243D-05 Lambda=-7.85456438D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258124 RMS(Int)= 0.00000742 Iteration 2 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75774 -0.00037 0.00000 0.00112 0.00112 2.75886 R2 2.75356 -0.00020 0.00000 0.00040 0.00040 2.75397 R3 2.59769 0.00074 0.00000 -0.00078 -0.00079 2.59690 R4 2.75361 -0.00021 0.00000 0.00036 0.00036 2.75397 R5 2.59761 0.00076 0.00000 -0.00073 -0.00073 2.59688 R6 2.56055 0.00017 0.00000 -0.00018 -0.00018 2.56038 R7 2.05958 -0.00001 0.00000 0.00002 0.00002 2.05960 R8 2.73617 -0.00027 0.00000 0.00016 0.00016 2.73632 R9 2.05893 -0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56056 0.00017 0.00000 -0.00018 -0.00018 2.56038 R11 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05958 -0.00001 0.00000 0.00002 0.00002 2.05960 R13 2.05216 0.00002 0.00000 -0.00013 -0.00013 2.05203 R14 4.46320 -0.00046 0.00000 0.01321 0.01321 4.47641 R15 2.04863 0.00001 0.00000 -0.00017 -0.00017 2.04846 R16 2.05214 0.00002 0.00000 -0.00012 -0.00012 2.05201 R17 4.46370 -0.00047 0.00000 0.01312 0.01312 4.47682 R18 2.04860 0.00002 0.00000 -0.00014 -0.00014 2.04845 R19 4.68095 -0.00003 0.00000 0.00499 0.00499 4.68594 R20 4.68128 -0.00003 0.00000 0.00472 0.00473 4.68600 R21 2.69473 -0.00009 0.00000 -0.00060 -0.00060 2.69414 R22 2.69148 -0.00011 0.00000 -0.00074 -0.00074 2.69074 A1 2.05936 0.00004 0.00000 -0.00031 -0.00031 2.05906 A2 2.08988 -0.00003 0.00000 0.00145 0.00144 2.09133 A3 2.11902 -0.00001 0.00000 -0.00058 -0.00058 2.11844 A4 2.05930 0.00005 0.00000 -0.00024 -0.00024 2.05905 A5 2.09000 -0.00004 0.00000 0.00134 0.00133 2.09134 A6 2.11898 -0.00001 0.00000 -0.00054 -0.00054 2.11844 A7 2.11884 0.00000 0.00000 0.00024 0.00024 2.11908 A8 2.04468 0.00000 0.00000 -0.00019 -0.00019 2.04449 A9 2.11953 0.00000 0.00000 -0.00005 -0.00005 2.11948 A10 2.10474 -0.00005 0.00000 0.00003 0.00003 2.10477 A11 2.12268 0.00003 0.00000 0.00006 0.00006 2.12274 A12 2.05575 0.00003 0.00000 -0.00009 -0.00009 2.05566 A13 2.10472 -0.00005 0.00000 0.00005 0.00005 2.10477 A14 2.05576 0.00002 0.00000 -0.00010 -0.00010 2.05566 A15 2.12269 0.00003 0.00000 0.00005 0.00005 2.12274 A16 2.11883 0.00001 0.00000 0.00025 0.00025 2.11908 A17 2.04470 0.00000 0.00000 -0.00020 -0.00020 2.04450 A18 2.11952 0.00000 0.00000 -0.00004 -0.00004 2.11948 A19 2.16663 -0.00011 0.00000 0.00029 0.00028 2.16691 A20 1.59715 -0.00011 0.00000 -0.00314 -0.00314 1.59401 A21 2.11462 -0.00001 0.00000 0.00067 0.00067 2.11529 A22 1.95041 0.00007 0.00000 0.00057 0.00056 1.95097 A23 1.97578 0.00008 0.00000 0.00245 0.00244 1.97822 A24 2.16676 -0.00012 0.00000 0.00019 0.00018 2.16694 A25 1.59693 -0.00011 0.00000 -0.00300 -0.00299 1.59394 A26 2.11469 -0.00001 0.00000 0.00060 0.00061 2.11530 A27 1.95040 0.00007 0.00000 0.00058 0.00057 1.95097 A28 1.97550 0.00009 0.00000 0.00286 0.00286 1.97835 A29 1.28118 0.00021 0.00000 -0.00254 -0.00254 1.27864 A30 1.18891 0.00010 0.00000 -0.00265 -0.00265 1.18626 A31 1.87266 -0.00008 0.00000 -0.00396 -0.00396 1.86870 A32 1.98147 0.00000 0.00000 0.00120 0.00120 1.98267 A33 1.18885 0.00010 0.00000 -0.00262 -0.00262 1.18623 A34 1.87237 -0.00007 0.00000 -0.00360 -0.00360 1.86876 A35 1.98083 0.00001 0.00000 0.00206 0.00206 1.98289 A36 0.91438 0.00002 0.00000 -0.00229 -0.00228 0.91210 A37 1.47669 -0.00005 0.00000 -0.00372 -0.00372 1.47297 A38 2.43097 0.00002 0.00000 0.00044 0.00044 2.43141 A39 1.47649 -0.00005 0.00000 -0.00347 -0.00348 1.47302 A40 2.43025 0.00003 0.00000 0.00136 0.00136 2.43161 A41 2.24108 0.00001 0.00000 0.00361 0.00361 2.24470 D1 -0.00021 0.00000 0.00000 0.00024 0.00024 0.00003 D2 -2.95981 0.00001 0.00000 -0.00303 -0.00304 -2.96285 D3 2.95932 -0.00001 0.00000 0.00358 0.00359 2.96291 D4 -0.00029 0.00000 0.00000 0.00031 0.00031 0.00002 D5 -0.02556 0.00000 0.00000 0.00022 0.00022 -0.02534 D6 3.13347 -0.00001 0.00000 -0.00010 -0.00010 3.13337 D7 -2.98190 0.00001 0.00000 -0.00340 -0.00340 -2.98529 D8 0.17714 0.00000 0.00000 -0.00372 -0.00372 0.17342 D9 0.65161 0.00020 0.00000 -0.00996 -0.00997 0.64164 D10 -0.79022 0.00003 0.00000 -0.00353 -0.00354 -0.79376 D11 -2.85771 0.00001 0.00000 -0.00456 -0.00456 -2.86227 D12 -2.67843 0.00019 0.00000 -0.00647 -0.00647 -2.68490 D13 2.16293 0.00002 0.00000 -0.00004 -0.00004 2.16289 D14 0.09544 0.00000 0.00000 -0.00106 -0.00106 0.09438 D15 0.02585 0.00000 0.00000 -0.00056 -0.00056 0.02529 D16 -3.13321 0.00001 0.00000 -0.00022 -0.00022 -3.13342 D17 2.98228 -0.00001 0.00000 0.00298 0.00298 2.98526 D18 -0.17678 -0.00001 0.00000 0.00332 0.00332 -0.17346 D19 -0.65114 -0.00020 0.00000 0.00961 0.00962 -0.64152 D20 0.79046 -0.00003 0.00000 0.00317 0.00318 0.79364 D21 2.85748 0.00000 0.00000 0.00478 0.00478 2.86226 D22 2.67882 -0.00020 0.00000 0.00618 0.00618 2.68500 D23 -2.16277 -0.00002 0.00000 -0.00026 -0.00026 -2.16303 D24 -0.09575 0.00001 0.00000 0.00135 0.00135 -0.09440 D25 -0.02637 0.00000 0.00000 0.00040 0.00040 -0.02597 D26 3.12034 0.00001 0.00000 0.00038 0.00038 3.12072 D27 3.13343 -0.00001 0.00000 0.00005 0.00005 3.13348 D28 -0.00304 0.00000 0.00000 0.00002 0.00002 -0.00302 D29 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00001 D30 -3.13673 0.00001 0.00000 0.00005 0.00005 -3.13668 D31 3.13659 -0.00001 0.00000 0.00011 0.00010 3.13670 D32 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D33 0.02637 0.00000 0.00000 -0.00039 -0.00039 0.02598 D34 -3.13342 0.00001 0.00000 -0.00006 -0.00006 -3.13348 D35 -3.12035 -0.00001 0.00000 -0.00036 -0.00036 -3.12071 D36 0.00305 0.00000 0.00000 -0.00003 -0.00003 0.00302 D37 0.87808 0.00009 0.00000 0.00194 0.00193 0.88001 D38 1.34547 0.00006 0.00000 0.00155 0.00155 1.34701 D39 2.68282 0.00009 0.00000 -0.00164 -0.00163 2.68119 D40 -1.02260 0.00000 0.00000 0.00077 0.00077 -1.02183 D41 3.06080 0.00005 0.00000 0.00181 0.00181 3.06261 D42 -2.75500 0.00002 0.00000 0.00143 0.00142 -2.75358 D43 -1.41765 0.00004 0.00000 -0.00176 -0.00175 -1.41940 D44 1.16012 -0.00004 0.00000 0.00065 0.00064 1.16077 D45 -0.87814 -0.00009 0.00000 -0.00187 -0.00187 -0.88000 D46 -1.34557 -0.00006 0.00000 -0.00146 -0.00146 -1.34702 D47 -2.68326 -0.00008 0.00000 0.00217 0.00216 -2.68110 D48 1.02336 -0.00001 0.00000 -0.00179 -0.00180 1.02156 D49 -3.06073 -0.00005 0.00000 -0.00188 -0.00188 -3.06261 D50 2.75503 -0.00002 0.00000 -0.00147 -0.00147 2.75356 D51 1.41733 -0.00003 0.00000 0.00216 0.00215 1.41948 D52 -1.15924 0.00003 0.00000 -0.00181 -0.00181 -1.16105 Item Value Threshold Converged? Maximum Force 0.000764 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.012177 0.001800 NO RMS Displacement 0.002581 0.001200 NO Predicted change in Energy= 9.952621D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393665 0.767426 0.005739 2 6 0 0.395927 2.227328 0.013536 3 6 0 1.541320 2.906018 0.606235 4 6 0 2.590262 2.212104 1.110160 5 6 0 2.588003 0.764126 1.102451 6 6 0 1.536914 0.078894 0.591173 7 6 0 -0.747512 0.087609 -0.346466 8 6 0 -0.743124 2.914405 -0.331338 9 1 0 1.525288 3.995778 0.611843 10 1 0 3.456845 2.716311 1.536651 11 1 0 3.452997 0.252706 1.523543 12 1 0 1.517480 -1.010810 0.585183 13 1 0 -1.437947 0.414138 -1.118364 14 1 0 -1.434642 2.598262 -1.106574 15 16 0 -2.074352 1.495616 1.020392 16 8 0 -3.387674 1.500518 0.465674 17 8 0 -1.688744 1.487402 2.391038 18 1 0 -0.858162 3.965838 -0.094058 19 1 0 -0.865820 -0.965939 -0.120437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459925 0.000000 3 C 2.500257 1.457339 0.000000 4 C 2.851646 2.453146 1.354893 0.000000 5 C 2.453143 2.851648 2.435051 1.448000 0.000000 6 C 1.457336 2.500257 2.827167 2.435052 1.354894 7 C 1.374221 2.452641 3.753640 4.216156 3.699013 8 C 2.452637 1.374209 2.469372 3.699001 4.216143 9 H 3.474218 2.181936 1.089893 2.136348 3.437097 10 H 3.940167 3.453723 2.137966 1.089534 2.180467 11 H 3.453720 3.940169 3.396473 2.180468 1.089534 12 H 2.181934 3.474219 3.916957 3.437098 2.136349 13 H 2.177894 2.816371 4.249675 4.942213 4.611159 14 H 2.816364 2.177894 3.447431 4.611169 4.942218 15 S 2.766024 2.766123 3.903055 4.720174 4.720103 16 O 3.879109 3.879216 5.127394 6.054539 6.054459 17 O 3.247221 3.247439 3.953644 4.525012 4.524837 18 H 3.436113 2.146330 2.714985 4.051833 4.853725 19 H 2.146340 3.436118 4.616754 4.853744 4.051848 6 7 8 9 10 6 C 0.000000 7 C 2.469381 0.000000 8 C 3.753628 2.826840 0.000000 9 H 3.916956 4.621446 2.684148 0.000000 10 H 3.396474 5.304038 4.600909 2.494639 0.000000 11 H 2.137967 4.600920 5.304023 4.307883 2.463643 12 H 1.089894 2.684154 4.621434 5.006665 4.307883 13 H 3.447419 1.085886 2.711738 4.960093 6.025620 14 H 4.249671 2.711695 1.085880 3.696917 5.561225 15 S 3.902893 2.368816 2.369031 4.401719 5.687773 16 O 5.127215 3.102634 3.102894 5.512248 7.033675 17 O 3.953262 3.215474 3.215878 4.448313 5.358851 18 H 4.616737 3.888009 1.083996 2.485966 4.779102 19 H 2.714994 1.083997 3.888008 5.556282 5.915263 11 12 13 14 15 11 H 0.000000 12 H 2.494638 0.000000 13 H 5.561211 3.696903 0.000000 14 H 6.025626 4.960087 2.184158 0.000000 15 S 5.687669 4.401459 2.479694 2.479726 0.000000 16 O 7.033556 5.511949 2.736939 2.737031 1.425675 17 O 5.358594 4.447702 3.678410 3.678569 1.423880 18 H 5.915241 5.556264 3.741648 1.796603 2.970372 19 H 4.779116 2.485967 1.796608 3.741598 2.970066 16 17 18 19 16 O 0.000000 17 O 2.567794 0.000000 18 H 3.576246 3.606690 0.000000 19 H 3.575847 3.606050 4.931853 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 0.655973 -0.729770 -0.645440 2 6 0 0.656085 0.730154 -0.645128 3 6 0 1.801755 1.413561 -0.058413 4 6 0 2.852819 0.723786 0.446772 5 6 0 2.852692 -0.724214 0.446487 6 6 0 1.801512 -1.413606 -0.058980 7 6 0 -0.484955 -1.413064 -0.991668 8 6 0 -0.484730 1.413776 -0.991034 9 1 0 1.784118 2.503311 -0.058354 10 1 0 3.719577 1.231448 0.868783 11 1 0 3.719358 -1.232194 0.868307 12 1 0 1.783683 -2.503354 -0.059345 13 1 0 -1.177550 -1.091514 -1.763721 14 1 0 -1.177461 1.092644 -1.763130 15 16 0 -1.810911 -0.000023 0.370848 16 8 0 -3.125441 0.000100 -0.181023 17 8 0 -1.422313 -0.000642 1.740674 18 1 0 -0.600813 2.466241 -0.758894 19 1 0 -0.601209 -2.465612 -0.759986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0045764 0.7010690 0.6546347 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 337.7013191774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000326 0.000218 0.000039 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400153121893E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-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 -0.000106532 -0.000086981 -0.000045887 2 6 -0.000104484 0.000085348 -0.000043241 3 6 0.000039234 0.000003650 0.000033330 4 6 -0.000019629 0.000044150 -0.000007225 5 6 -0.000020089 -0.000043899 -0.000007602 6 6 0.000039288 -0.000004063 0.000032682 7 6 0.000173990 -0.000005027 -0.000060144 8 6 0.000171119 0.000006475 -0.000059571 9 1 0.000000417 0.000000718 -0.000000770 10 1 0.000001193 0.000000478 -0.000000692 11 1 0.000001240 -0.000000511 -0.000000651 12 1 0.000000417 -0.000000731 -0.000000858 13 1 -0.000018478 0.000006755 0.000026798 14 1 -0.000019317 -0.000007408 0.000026561 15 16 -0.000120673 -0.000003331 0.000082912 16 8 -0.000016273 0.000001906 0.000001207 17 8 0.000011107 0.000002691 0.000012048 18 1 -0.000006695 -0.000004455 0.000005887 19 1 -0.000005835 0.000004236 0.000005217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173990 RMS 0.000049976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096185 RMS 0.000020342 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 --- -0.04067 0.00540 0.00609 0.00706 0.00833 Eigenvalues --- 0.00866 0.01062 0.01446 0.01585 0.01618 Eigenvalues --- 0.01751 0.01971 0.02107 0.02228 0.02308 Eigenvalues --- 0.02553 0.02864 0.03019 0.03217 0.03524 Eigenvalues --- 0.03632 0.04389 0.06543 0.07902 0.10280 Eigenvalues --- 0.10355 0.10917 0.11042 0.11052 0.11493 Eigenvalues --- 0.14759 0.14863 0.15945 0.22806 0.23440 Eigenvalues --- 0.25908 0.26182 0.26964 0.27094 0.27505 Eigenvalues --- 0.27977 0.30305 0.36372 0.38703 0.42403 Eigenvalues --- 0.49882 0.52483 0.56987 0.60907 0.64264 Eigenvalues --- 0.70696 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.52656 -0.52568 0.29660 -0.29644 0.24554 D22 R20 R19 A29 R3 1 -0.24539 -0.11121 -0.11108 0.10935 0.09329 RFO step: Lambda0=5.843262208D-07 Lambda=-1.80594246D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037435 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75886 0.00006 0.00000 -0.00015 -0.00015 2.75870 R2 2.75397 0.00003 0.00000 -0.00006 -0.00006 2.75391 R3 2.59690 -0.00010 0.00000 0.00013 0.00013 2.59703 R4 2.75397 0.00003 0.00000 -0.00006 -0.00006 2.75391 R5 2.59688 -0.00009 0.00000 0.00015 0.00015 2.59702 R6 2.56038 -0.00002 0.00000 0.00004 0.00004 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73632 0.00004 0.00000 -0.00003 -0.00003 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56038 -0.00002 0.00000 0.00003 0.00003 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00001 0.00001 2.05204 R14 4.47641 0.00008 0.00000 -0.00156 -0.00156 4.47486 R15 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R16 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R17 4.47682 0.00008 0.00000 -0.00193 -0.00193 4.47489 R18 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R19 4.68594 0.00000 0.00000 -0.00067 -0.00067 4.68527 R20 4.68600 0.00000 0.00000 -0.00073 -0.00073 4.68528 R21 2.69414 0.00001 0.00000 0.00008 0.00008 2.69421 R22 2.69074 0.00001 0.00000 0.00010 0.00010 2.69084 A1 2.05906 -0.00001 0.00000 0.00004 0.00004 2.05910 A2 2.09133 0.00000 0.00000 -0.00018 -0.00018 2.09115 A3 2.11844 0.00000 0.00000 0.00007 0.00007 2.11851 A4 2.05905 -0.00001 0.00000 0.00004 0.00004 2.05910 A5 2.09134 0.00000 0.00000 -0.00019 -0.00019 2.09115 A6 2.11844 0.00000 0.00000 0.00007 0.00007 2.11851 A7 2.11908 0.00000 0.00000 -0.00004 -0.00004 2.11904 A8 2.04449 0.00000 0.00000 0.00003 0.00003 2.04453 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00001 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A13 2.10477 0.00001 0.00000 0.00000 0.00000 2.10477 A14 2.05566 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11908 0.00000 0.00000 -0.00004 -0.00004 2.11904 A17 2.04450 0.00000 0.00000 0.00003 0.00003 2.04453 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16691 0.00002 0.00000 -0.00002 -0.00002 2.16689 A20 1.59401 0.00002 0.00000 0.00039 0.00039 1.59440 A21 2.11529 0.00000 0.00000 -0.00008 -0.00008 2.11521 A22 1.95097 -0.00001 0.00000 -0.00005 -0.00005 1.95092 A23 1.97822 -0.00001 0.00000 -0.00032 -0.00032 1.97790 A24 2.16694 0.00002 0.00000 -0.00004 -0.00004 2.16690 A25 1.59394 0.00002 0.00000 0.00045 0.00045 1.59439 A26 2.11530 0.00000 0.00000 -0.00009 -0.00009 2.11521 A27 1.95097 -0.00001 0.00000 -0.00006 -0.00006 1.95092 A28 1.97835 -0.00001 0.00000 -0.00045 -0.00045 1.97790 A29 1.27864 -0.00003 0.00000 0.00035 0.00035 1.27899 A30 1.18626 -0.00001 0.00000 0.00035 0.00035 1.18661 A31 1.86870 0.00001 0.00000 0.00070 0.00070 1.86940 A32 1.98267 0.00000 0.00000 -0.00025 -0.00025 1.98242 A33 1.18623 -0.00001 0.00000 0.00037 0.00037 1.18661 A34 1.86876 0.00001 0.00000 0.00064 0.00064 1.86940 A35 1.98289 0.00000 0.00000 -0.00048 -0.00048 1.98240 A36 0.91210 0.00000 0.00000 0.00032 0.00032 0.91242 A37 1.47297 0.00001 0.00000 0.00069 0.00069 1.47365 A38 2.43141 -0.00001 0.00000 -0.00015 -0.00015 2.43126 A39 1.47302 0.00001 0.00000 0.00064 0.00064 1.47365 A40 2.43161 -0.00001 0.00000 -0.00037 -0.00037 2.43124 A41 2.24470 0.00000 0.00000 -0.00049 -0.00049 2.24420 D1 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 -2.96285 0.00000 0.00000 0.00039 0.00039 -2.96246 D3 2.96291 0.00000 0.00000 -0.00045 -0.00045 2.96245 D4 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13337 0.00000 0.00000 0.00003 0.00003 3.13340 D7 -2.98529 0.00000 0.00000 0.00045 0.00045 -2.98484 D8 0.17342 0.00000 0.00000 0.00048 0.00048 0.17391 D9 0.64164 -0.00003 0.00000 0.00124 0.00124 0.64288 D10 -0.79376 0.00000 0.00000 0.00052 0.00052 -0.79324 D11 -2.86227 0.00000 0.00000 0.00067 0.00067 -2.86160 D12 -2.68490 -0.00003 0.00000 0.00080 0.00080 -2.68410 D13 2.16289 0.00000 0.00000 0.00009 0.00009 2.16298 D14 0.09438 0.00000 0.00000 0.00024 0.00024 0.09461 D15 0.02529 0.00000 0.00000 0.00005 0.00005 0.02535 D16 -3.13342 0.00000 0.00000 0.00002 0.00002 -3.13340 D17 2.98526 0.00000 0.00000 -0.00041 -0.00041 2.98485 D18 -0.17346 0.00000 0.00000 -0.00044 -0.00044 -0.17390 D19 -0.64152 0.00003 0.00000 -0.00134 -0.00134 -0.64286 D20 0.79364 0.00000 0.00000 -0.00040 -0.00040 0.79323 D21 2.86226 0.00000 0.00000 -0.00067 -0.00067 2.86159 D22 2.68500 0.00003 0.00000 -0.00089 -0.00089 2.68411 D23 -2.16303 0.00000 0.00000 0.00004 0.00004 -2.16298 D24 -0.09440 0.00000 0.00000 -0.00022 -0.00022 -0.09462 D25 -0.02597 0.00000 0.00000 -0.00003 -0.00003 -0.02600 D26 3.12072 0.00000 0.00000 -0.00004 -0.00004 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 -3.13668 0.00000 0.00000 -0.00002 -0.00002 -3.13670 D31 3.13670 0.00000 0.00000 -0.00001 -0.00001 3.13669 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 0.02598 0.00000 0.00000 0.00003 0.00003 0.02600 D34 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13348 D35 -3.12071 0.00000 0.00000 0.00003 0.00003 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.88001 -0.00001 0.00000 -0.00027 -0.00027 0.87974 D38 1.34701 -0.00001 0.00000 -0.00021 -0.00021 1.34680 D39 2.68119 -0.00001 0.00000 0.00033 0.00033 2.68152 D40 -1.02183 0.00000 0.00000 0.00010 0.00010 -1.02173 D41 3.06261 -0.00001 0.00000 -0.00026 -0.00026 3.06234 D42 -2.75358 0.00000 0.00000 -0.00020 -0.00020 -2.75378 D43 -1.41940 -0.00001 0.00000 0.00034 0.00034 -1.41907 D44 1.16077 0.00001 0.00000 0.00010 0.00010 1.16087 D45 -0.88000 0.00001 0.00000 0.00026 0.00026 -0.87974 D46 -1.34702 0.00001 0.00000 0.00022 0.00022 -1.34681 D47 -2.68110 0.00001 0.00000 -0.00042 -0.00042 -2.68151 D48 1.02156 0.00000 0.00000 0.00019 0.00019 1.02175 D49 -3.06261 0.00001 0.00000 0.00027 0.00027 -3.06234 D50 2.75356 0.00000 0.00000 0.00022 0.00022 2.75378 D51 1.41948 0.00000 0.00000 -0.00041 -0.00042 1.41907 D52 -1.16105 -0.00001 0.00000 0.00020 0.00020 -1.16085 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001722 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy= 2.018701D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3742 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3742 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3688 -DE/DX = 0.0001 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.369 -DE/DX = 0.0001 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4797 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4797 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9753 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8242 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3779 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9751 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8247 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3777 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4143 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1409 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4373 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5944 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6242 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7808 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5944 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7808 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6241 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4143 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.141 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4373 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1549 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.33 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1974 -DE/DX = 0.0 ! ! A22 A(13,7,19) 111.7824 -DE/DX = 0.0 ! ! A23 A(15,7,19) 113.3437 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1565 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3261 -DE/DX = 0.0 ! ! A26 A(2,8,18) 121.1976 -DE/DX = 0.0 ! ! A27 A(14,8,18) 111.7826 -DE/DX = 0.0 ! ! A28 A(15,8,18) 113.3513 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2608 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9676 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.0685 -DE/DX = 0.0 ! ! A32 A(7,15,17) 113.5987 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9662 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.0722 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.6112 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2596 -DE/DX = 0.0 ! ! A37 A(13,15,16) 84.3948 -DE/DX = 0.0 ! ! A38 A(13,15,17) 139.3095 -DE/DX = 0.0 ! ! A39 A(14,15,16) 84.3977 -DE/DX = 0.0 ! ! A40 A(14,15,17) 139.3212 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.6116 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7588 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7621 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4519 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5291 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0446 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9364 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.7632 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.479 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.996 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.8333 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9245 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4075 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4491 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.532 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0426 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9385 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.7566 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.472 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9956 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.8392 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9322 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4087 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4881 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8038 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5352 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1729 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0006 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7185 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7196 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0006 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4883 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5349 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8036 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1732 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4209 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1782 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 153.6207 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -58.5464 -DE/DX = 0.0 ! ! D41 D(19,7,15,8) 175.4744 -DE/DX = 0.0 ! ! D42 D(19,7,15,14) -157.7684 -DE/DX = 0.0 ! ! D43 D(19,7,15,16) -81.3258 -DE/DX = 0.0 ! ! D44 D(19,7,15,17) 66.507 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4205 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1787 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6155 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5311 -DE/DX = 0.0 ! ! D49 D(18,8,15,7) -175.4745 -DE/DX = 0.0 ! ! D50 D(18,8,15,13) 157.7673 -DE/DX = 0.0 ! ! D51 D(18,8,15,16) 81.3305 -DE/DX = 0.0 ! ! D52 D(18,8,15,17) -66.523 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393665 0.767426 0.005739 2 6 0 0.395927 2.227328 0.013536 3 6 0 1.541320 2.906018 0.606235 4 6 0 2.590262 2.212104 1.110160 5 6 0 2.588003 0.764126 1.102451 6 6 0 1.536914 0.078894 0.591173 7 6 0 -0.747512 0.087609 -0.346466 8 6 0 -0.743124 2.914405 -0.331338 9 1 0 1.525288 3.995778 0.611843 10 1 0 3.456845 2.716311 1.536651 11 1 0 3.452997 0.252706 1.523543 12 1 0 1.517480 -1.010810 0.585183 13 1 0 -1.437947 0.414138 -1.118364 14 1 0 -1.434642 2.598262 -1.106574 15 16 0 -2.074352 1.495616 1.020392 16 8 0 -3.387674 1.500518 0.465674 17 8 0 -1.688744 1.487402 2.391038 18 1 0 -0.858162 3.965838 -0.094058 19 1 0 -0.865820 -0.965939 -0.120437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459925 0.000000 3 C 2.500257 1.457339 0.000000 4 C 2.851646 2.453146 1.354893 0.000000 5 C 2.453143 2.851648 2.435051 1.448000 0.000000 6 C 1.457336 2.500257 2.827167 2.435052 1.354894 7 C 1.374221 2.452641 3.753640 4.216156 3.699013 8 C 2.452637 1.374209 2.469372 3.699001 4.216143 9 H 3.474218 2.181936 1.089893 2.136348 3.437097 10 H 3.940167 3.453723 2.137966 1.089534 2.180467 11 H 3.453720 3.940169 3.396473 2.180468 1.089534 12 H 2.181934 3.474219 3.916957 3.437098 2.136349 13 H 2.177894 2.816371 4.249675 4.942213 4.611159 14 H 2.816364 2.177894 3.447431 4.611169 4.942218 15 S 2.766024 2.766123 3.903055 4.720174 4.720103 16 O 3.879109 3.879216 5.127394 6.054539 6.054459 17 O 3.247221 3.247439 3.953644 4.525012 4.524837 18 H 3.436113 2.146330 2.714985 4.051833 4.853725 19 H 2.146340 3.436118 4.616754 4.853744 4.051848 6 7 8 9 10 6 C 0.000000 7 C 2.469381 0.000000 8 C 3.753628 2.826840 0.000000 9 H 3.916956 4.621446 2.684148 0.000000 10 H 3.396474 5.304038 4.600909 2.494639 0.000000 11 H 2.137967 4.600920 5.304023 4.307883 2.463643 12 H 1.089894 2.684154 4.621434 5.006665 4.307883 13 H 3.447419 1.085886 2.711738 4.960093 6.025620 14 H 4.249671 2.711695 1.085880 3.696917 5.561225 15 S 3.902893 2.368816 2.369031 4.401719 5.687773 16 O 5.127215 3.102634 3.102894 5.512248 7.033675 17 O 3.953262 3.215474 3.215878 4.448313 5.358851 18 H 4.616737 3.888009 1.083996 2.485966 4.779102 19 H 2.714994 1.083997 3.888008 5.556282 5.915263 11 12 13 14 15 11 H 0.000000 12 H 2.494638 0.000000 13 H 5.561211 3.696903 0.000000 14 H 6.025626 4.960087 2.184158 0.000000 15 S 5.687669 4.401459 2.479694 2.479726 0.000000 16 O 7.033556 5.511949 2.736939 2.737031 1.425675 17 O 5.358594 4.447702 3.678410 3.678569 1.423880 18 H 5.915241 5.556264 3.741648 1.796603 2.970372 19 H 4.779116 2.485967 1.796608 3.741598 2.970066 16 17 18 19 16 O 0.000000 17 O 2.567794 0.000000 18 H 3.576246 3.606690 0.000000 19 H 3.575847 3.606050 4.931853 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 0.655973 -0.729770 -0.645440 2 6 0 0.656085 0.730154 -0.645128 3 6 0 1.801755 1.413561 -0.058413 4 6 0 2.852819 0.723786 0.446772 5 6 0 2.852692 -0.724214 0.446487 6 6 0 1.801512 -1.413606 -0.058980 7 6 0 -0.484955 -1.413064 -0.991668 8 6 0 -0.484730 1.413776 -0.991034 9 1 0 1.784118 2.503311 -0.058354 10 1 0 3.719577 1.231448 0.868783 11 1 0 3.719358 -1.232194 0.868307 12 1 0 1.783683 -2.503354 -0.059345 13 1 0 -1.177550 -1.091514 -1.763721 14 1 0 -1.177461 1.092644 -1.763130 15 16 0 -1.810911 -0.000023 0.370848 16 8 0 -3.125441 0.000100 -0.181023 17 8 0 -1.422313 -0.000642 1.740674 18 1 0 -0.600813 2.466241 -0.758894 19 1 0 -0.601209 -2.465612 -0.759986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0045764 0.7010690 0.6546347 ********************************************************************** 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 -- -1.17907 -1.10951 -1.09183 -1.03166 -0.99735 Alpha occ. eigenvalues -- -0.91016 -0.85894 -0.78218 -0.73672 -0.73123 Alpha occ. eigenvalues -- -0.64087 -0.61990 -0.60121 -0.55490 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52190 -0.51224 Alpha occ. eigenvalues -- -0.48194 -0.46678 -0.44361 -0.43511 -0.43163 Alpha occ. eigenvalues -- -0.41519 -0.39895 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05482 -0.01557 0.01627 0.02777 0.04666 Alpha virt. eigenvalues -- 0.08204 0.10209 0.13075 0.13405 0.14852 Alpha virt. eigenvalues -- 0.15964 0.16995 0.17581 0.18357 0.19664 Alpha virt. eigenvalues -- 0.19751 0.20194 0.20424 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21509 0.21531 0.22060 0.28963 0.29306 Alpha virt. eigenvalues -- 0.30131 0.30225 0.33753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948692 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948751 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172194 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125504 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125482 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172214 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 4.412424 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412351 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844509 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849768 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849770 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844505 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 0.824282 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824292 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.660834 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672571 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643588 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834140 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 0.834131 Mulliken charges: 1 1 C 0.051308 2 C 0.051249 3 C -0.172194 4 C -0.125504 5 C -0.125482 6 C -0.172214 7 C -0.412424 8 C -0.412351 9 H 0.155491 10 H 0.150232 11 H 0.150230 12 H 0.155495 13 H 0.175718 14 H 0.175708 15 S 1.339166 16 O -0.672571 17 O -0.643588 18 H 0.165860 19 H 0.165869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051308 2 C 0.051249 3 C -0.016703 4 C 0.024728 5 C 0.024748 6 C -0.016718 7 C -0.070836 8 C -0.070782 15 S 1.339166 16 O -0.672571 17 O -0.643588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2251 Y= 0.0014 Z= -1.9515 Tot= 3.7696 N-N= 3.377013191774D+02 E-N=-6.035020785455D+02 KE=-3.434100179095D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C8H8O2S1|FP1615|22-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.3936646889,0.7674257451,0.00 57390038|C,0.395926602,2.227327714,0.0135362404|C,1.5413198391,2.90601 75041,0.60623542|C,2.5902622654,2.2121044394,1.1101601769|C,2.58800329 01,0.7641263689,1.1024512373|C,1.5369135877,0.078893815,0.5911731845|C ,-0.7475116747,0.0876093191,-0.3464662991|C,-0.7431236723,2.9144052599 ,-0.3313384661|H,1.5252876459,3.9957783599,0.6118433817|H,3.4568452226 ,2.7163105019,1.5366508678|H,3.4529972571,0.2527058073,1.5235433635|H, 1.5174799556,-1.0108099468,0.5851825647|H,-1.4379469884,0.414137842,-1 .1183638439|H,-1.4346417928,2.5982619353,-1.1065741821|S,-2.0743522836 ,1.495616164,1.0203916338|O,-3.38767403,1.5005180019,0.4656737401|O,-1 .6887440458,1.4874023449,2.3910383667|H,-0.8581619755,3.9658378532,-0. 0940577817|H,-0.8658201009,-0.9659387791,-0.1204366083||Version=EM64W- G09RevD.01|State=1-A|HF=0.0040015|RMSD=8.241e-009|RMSF=4.998e-005|Dipo le=1.2705369,0.0025862,-0.7649885|PG=C01 [X(C8H8O2S1)]||@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:02:10 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_transitionstate.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3936646889,0.7674257451,0.0057390038 C,0,0.395926602,2.227327714,0.0135362404 C,0,1.5413198391,2.9060175041,0.60623542 C,0,2.5902622654,2.2121044394,1.1101601769 C,0,2.5880032901,0.7641263689,1.1024512373 C,0,1.5369135877,0.078893815,0.5911731845 C,0,-0.7475116747,0.0876093191,-0.3464662991 C,0,-0.7431236723,2.9144052599,-0.3313384661 H,0,1.5252876459,3.9957783599,0.6118433817 H,0,3.4568452226,2.7163105019,1.5366508678 H,0,3.4529972571,0.2527058073,1.5235433635 H,0,1.5174799556,-1.0108099468,0.5851825647 H,0,-1.4379469884,0.414137842,-1.1183638439 H,0,-1.4346417928,2.5982619353,-1.1065741821 S,0,-2.0743522836,1.495616164,1.0203916338 O,0,-3.38767403,1.5005180019,0.4656737401 O,0,-1.6887440458,1.4874023449,2.3910383667 H,0,-0.8581619755,3.9658378532,-0.0940577817 H,0,-0.8658201009,-0.9659387791,-0.1204366083 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) 1.3742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3742 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3688 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.369 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4797 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4797 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9753 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8242 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3779 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9751 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8247 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3777 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4143 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1409 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4373 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5944 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6242 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7808 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5944 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7808 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6241 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4143 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.141 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4373 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1549 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.33 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1974 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 111.7824 calculate D2E/DX2 analytically ! ! A23 A(15,7,19) 113.3437 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1565 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3261 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 121.1976 calculate D2E/DX2 analytically ! ! A27 A(14,8,18) 111.7826 calculate D2E/DX2 analytically ! ! A28 A(15,8,18) 113.3513 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2608 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.9676 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 107.0685 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 113.5987 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9662 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 107.0722 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 113.6112 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 52.2596 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 84.3948 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 139.3095 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 84.3977 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 139.3212 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 128.6116 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7588 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7621 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0013 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4519 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5291 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0446 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9364 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.7632 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.479 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.996 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.8333 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9245 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.4075 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4491 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.532 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0426 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9385 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.7566 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.472 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 163.9956 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.8392 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9322 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -5.4087 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4881 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8038 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5352 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1729 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0006 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7185 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7196 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0006 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4883 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5349 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8036 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1732 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4209 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1782 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) 153.6207 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) -58.5464 calculate D2E/DX2 analytically ! ! D41 D(19,7,15,8) 175.4744 calculate D2E/DX2 analytically ! ! D42 D(19,7,15,14) -157.7684 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,16) -81.3258 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,17) 66.507 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.4205 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.1787 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -153.6155 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 58.5311 calculate D2E/DX2 analytically ! ! D49 D(18,8,15,7) -175.4745 calculate D2E/DX2 analytically ! ! D50 D(18,8,15,13) 157.7673 calculate D2E/DX2 analytically ! ! D51 D(18,8,15,16) 81.3305 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,17) -66.523 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393665 0.767426 0.005739 2 6 0 0.395927 2.227328 0.013536 3 6 0 1.541320 2.906018 0.606235 4 6 0 2.590262 2.212104 1.110160 5 6 0 2.588003 0.764126 1.102451 6 6 0 1.536914 0.078894 0.591173 7 6 0 -0.747512 0.087609 -0.346466 8 6 0 -0.743124 2.914405 -0.331338 9 1 0 1.525288 3.995778 0.611843 10 1 0 3.456845 2.716311 1.536651 11 1 0 3.452997 0.252706 1.523543 12 1 0 1.517480 -1.010810 0.585183 13 1 0 -1.437947 0.414138 -1.118364 14 1 0 -1.434642 2.598262 -1.106574 15 16 0 -2.074352 1.495616 1.020392 16 8 0 -3.387674 1.500518 0.465674 17 8 0 -1.688744 1.487402 2.391038 18 1 0 -0.858162 3.965838 -0.094058 19 1 0 -0.865820 -0.965939 -0.120437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459925 0.000000 3 C 2.500257 1.457339 0.000000 4 C 2.851646 2.453146 1.354893 0.000000 5 C 2.453143 2.851648 2.435051 1.448000 0.000000 6 C 1.457336 2.500257 2.827167 2.435052 1.354894 7 C 1.374221 2.452641 3.753640 4.216156 3.699013 8 C 2.452637 1.374209 2.469372 3.699001 4.216143 9 H 3.474218 2.181936 1.089893 2.136348 3.437097 10 H 3.940167 3.453723 2.137966 1.089534 2.180467 11 H 3.453720 3.940169 3.396473 2.180468 1.089534 12 H 2.181934 3.474219 3.916957 3.437098 2.136349 13 H 2.177894 2.816371 4.249675 4.942213 4.611159 14 H 2.816364 2.177894 3.447431 4.611169 4.942218 15 S 2.766024 2.766123 3.903055 4.720174 4.720103 16 O 3.879109 3.879216 5.127394 6.054539 6.054459 17 O 3.247221 3.247439 3.953644 4.525012 4.524837 18 H 3.436113 2.146330 2.714985 4.051833 4.853725 19 H 2.146340 3.436118 4.616754 4.853744 4.051848 6 7 8 9 10 6 C 0.000000 7 C 2.469381 0.000000 8 C 3.753628 2.826840 0.000000 9 H 3.916956 4.621446 2.684148 0.000000 10 H 3.396474 5.304038 4.600909 2.494639 0.000000 11 H 2.137967 4.600920 5.304023 4.307883 2.463643 12 H 1.089894 2.684154 4.621434 5.006665 4.307883 13 H 3.447419 1.085886 2.711738 4.960093 6.025620 14 H 4.249671 2.711695 1.085880 3.696917 5.561225 15 S 3.902893 2.368816 2.369031 4.401719 5.687773 16 O 5.127215 3.102634 3.102894 5.512248 7.033675 17 O 3.953262 3.215474 3.215878 4.448313 5.358851 18 H 4.616737 3.888009 1.083996 2.485966 4.779102 19 H 2.714994 1.083997 3.888008 5.556282 5.915263 11 12 13 14 15 11 H 0.000000 12 H 2.494638 0.000000 13 H 5.561211 3.696903 0.000000 14 H 6.025626 4.960087 2.184158 0.000000 15 S 5.687669 4.401459 2.479694 2.479726 0.000000 16 O 7.033556 5.511949 2.736939 2.737031 1.425675 17 O 5.358594 4.447702 3.678410 3.678569 1.423880 18 H 5.915241 5.556264 3.741648 1.796603 2.970372 19 H 4.779116 2.485967 1.796608 3.741598 2.970066 16 17 18 19 16 O 0.000000 17 O 2.567794 0.000000 18 H 3.576246 3.606690 0.000000 19 H 3.575847 3.606050 4.931853 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 0.655973 -0.729770 -0.645440 2 6 0 0.656085 0.730154 -0.645128 3 6 0 1.801755 1.413561 -0.058413 4 6 0 2.852819 0.723786 0.446772 5 6 0 2.852692 -0.724214 0.446487 6 6 0 1.801512 -1.413606 -0.058980 7 6 0 -0.484955 -1.413064 -0.991668 8 6 0 -0.484730 1.413776 -0.991034 9 1 0 1.784118 2.503311 -0.058354 10 1 0 3.719577 1.231448 0.868783 11 1 0 3.719358 -1.232194 0.868307 12 1 0 1.783683 -2.503354 -0.059345 13 1 0 -1.177550 -1.091514 -1.763721 14 1 0 -1.177461 1.092644 -1.763130 15 16 0 -1.810911 -0.000023 0.370848 16 8 0 -3.125441 0.000100 -0.181023 17 8 0 -1.422313 -0.000642 1.740674 18 1 0 -0.600813 2.466241 -0.758894 19 1 0 -0.601209 -2.465612 -0.759986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0045764 0.7010690 0.6546347 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 337.7013191774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_ch_transitionstate.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) = 0.400153121984E-02 A.U. after 2 cycles NFock= 1 Conv=0.67D-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=5.90D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.37D-02 Max=1.03D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.82D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.92D-03 Max=8.48D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.82D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.97D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.92D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.11D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.14D-09 Max=3.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.93 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 -- -1.17907 -1.10951 -1.09183 -1.03166 -0.99735 Alpha occ. eigenvalues -- -0.91016 -0.85894 -0.78218 -0.73672 -0.73123 Alpha occ. eigenvalues -- -0.64087 -0.61990 -0.60121 -0.55490 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52190 -0.51224 Alpha occ. eigenvalues -- -0.48194 -0.46678 -0.44361 -0.43511 -0.43163 Alpha occ. eigenvalues -- -0.41519 -0.39895 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05482 -0.01557 0.01627 0.02777 0.04666 Alpha virt. eigenvalues -- 0.08204 0.10209 0.13075 0.13405 0.14852 Alpha virt. eigenvalues -- 0.15964 0.16995 0.17581 0.18357 0.19664 Alpha virt. eigenvalues -- 0.19751 0.20194 0.20424 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21509 0.21531 0.22060 0.28963 0.29306 Alpha virt. eigenvalues -- 0.30131 0.30225 0.33753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948692 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948751 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172194 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125504 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125482 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172214 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 4.412424 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412350 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844509 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849768 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849770 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844505 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 0.824282 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824292 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.660834 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672571 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643588 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834140 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 0.834131 Mulliken charges: 1 1 C 0.051308 2 C 0.051249 3 C -0.172194 4 C -0.125504 5 C -0.125482 6 C -0.172214 7 C -0.412424 8 C -0.412350 9 H 0.155491 10 H 0.150232 11 H 0.150230 12 H 0.155495 13 H 0.175718 14 H 0.175708 15 S 1.339166 16 O -0.672571 17 O -0.643588 18 H 0.165860 19 H 0.165869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051308 2 C 0.051249 3 C -0.016703 4 C 0.024728 5 C 0.024748 6 C -0.016718 7 C -0.070836 8 C -0.070782 15 S 1.339166 16 O -0.672571 17 O -0.643588 APT charges: 1 1 C -0.081298 2 C -0.081424 3 C -0.166711 4 C -0.161404 5 C -0.161344 6 C -0.166765 7 C -0.265925 8 C -0.265743 9 H 0.179009 10 H 0.190452 11 H 0.190451 12 H 0.179008 13 H 0.123499 14 H 0.123471 15 S 1.670539 16 O -0.954695 17 O -0.791911 18 H 0.220364 19 H 0.220377 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081298 2 C -0.081424 3 C 0.012297 4 C 0.029048 5 C 0.029107 6 C 0.012243 7 C 0.077952 8 C 0.078093 15 S 1.670539 16 O -0.954695 17 O -0.791911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2251 Y= 0.0014 Z= -1.9515 Tot= 3.7696 N-N= 3.377013191774D+02 E-N=-6.035020785483D+02 KE=-3.434100179145D+01 Exact polarizability: 160.655 0.000 107.385 19.848 -0.001 61.751 Approx polarizability: 130.955 -0.008 83.284 27.366 -0.003 56.615 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 --- -484.2279 -4.4729 -2.1833 -0.0957 -0.0181 0.5550 Low frequencies --- 1.2275 73.5356 77.4595 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2315278 77.9998444 29.4557078 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 -- -484.2279 73.5356 77.4595 Red. masses -- 5.9661 7.6334 6.2041 Frc consts -- 0.8242 0.0243 0.0219 IR Inten -- 9.9473 3.4662 1.6141 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 -0.06 -0.04 0.12 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 0.00 -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 -0.08 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.15 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.15 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.04 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 17 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 18 1 0.27 0.20 -0.38 -0.05 -0.01 -0.17 -0.10 -0.08 0.10 19 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 4 5 6 A A A Frequencies -- 97.7833 149.6639 165.1633 Red. masses -- 6.5280 10.1727 4.1044 Frc consts -- 0.0368 0.1343 0.0660 IR Inten -- 4.4883 4.9601 16.7555 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 18 1 -0.17 -0.18 -0.07 0.07 0.00 0.03 0.14 0.08 -0.40 19 1 0.17 -0.18 0.07 0.07 0.00 0.03 -0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.4478 241.0242 287.5366 Red. masses -- 5.2911 13.1226 3.8496 Frc consts -- 0.1613 0.4492 0.1875 IR Inten -- 5.2595 83.2093 25.0532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.10 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.10 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.37 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 17 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 18 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 19 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 10 11 12 A A A Frequencies -- 366.0254 410.2384 442.4174 Red. masses -- 3.6307 2.5412 2.6373 Frc consts -- 0.2866 0.2520 0.3041 IR Inten -- 43.4197 0.5076 1.0021 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 -0.20 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.12 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.17 -0.21 -0.03 -0.03 19 1 -0.27 0.21 -0.21 0.35 -0.06 0.17 0.21 -0.03 0.03 13 14 15 A A A Frequencies -- 449.1582 486.2521 558.3463 Red. masses -- 2.9802 4.8297 6.7793 Frc consts -- 0.3542 0.6728 1.2452 IR Inten -- 47.0220 0.3578 1.1493 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 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.02 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 19 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 16 17 18 A A A Frequencies -- 708.2374 729.0884 741.0066 Red. masses -- 3.1328 1.1330 1.0749 Frc consts -- 0.9259 0.3548 0.3477 IR Inten -- 0.0279 3.3500 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 -0.28 0.17 0.34 14 1 -0.16 0.06 0.12 0.27 0.15 -0.32 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 18 1 0.02 -0.06 0.16 -0.19 -0.10 0.38 -0.22 -0.13 0.45 19 1 -0.02 -0.06 -0.16 -0.19 0.10 0.38 0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 812.9992 820.6116 859.4618 Red. masses -- 1.2594 5.6176 2.7415 Frc consts -- 0.4904 2.2288 1.1931 IR Inten -- 73.9033 2.3889 6.3438 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 18 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 19 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 22 23 24 A A A Frequencies -- 894.3118 944.5700 955.8795 Red. masses -- 1.4653 1.5137 1.6191 Frc consts -- 0.6905 0.7957 0.8716 IR Inten -- 1.1265 5.6519 7.1738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 -0.02 0.02 0.03 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 0.03 0.14 -0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 -0.02 0.14 0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 0.05 -0.08 0.11 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 0.30 -0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 18 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 19 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 25 26 27 A A A Frequencies -- 956.7309 976.2516 985.6461 Red. masses -- 1.6676 2.9228 1.6946 Frc consts -- 0.8994 1.6412 0.9700 IR Inten -- 21.0045 195.1676 0.0192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.03 0.02 0.05 -0.01 0.00 0.03 2 6 -0.01 -0.01 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 0.03 -0.21 -0.16 -0.25 -0.06 0.17 -0.02 -0.07 -0.03 14 1 0.03 0.22 -0.16 -0.25 0.06 0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 16 8 -0.07 0.00 -0.04 0.19 0.00 0.10 0.00 0.00 0.00 17 8 0.03 0.00 0.09 -0.07 0.00 -0.21 0.00 0.00 0.00 18 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 -0.06 0.00 -0.02 19 1 0.18 -0.05 -0.07 -0.02 0.15 0.39 0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.2742 1049.1161 1103.5473 Red. masses -- 1.7250 1.1970 1.8016 Frc consts -- 1.0684 0.7762 1.2926 IR Inten -- 37.8923 2.1978 3.2953 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 0.04 5 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 6 6 0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 -0.07 -0.02 0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 -0.07 0.02 0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 0.09 0.03 -0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 0.02 -0.05 0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 0.02 0.05 0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 0.09 -0.03 -0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 0.30 -0.19 -0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 14 1 0.30 0.19 -0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 -0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.25 0.14 -0.36 -0.29 -0.11 0.31 -0.04 0.01 -0.03 19 1 0.25 -0.14 -0.36 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0190 1193.3767 1223.3345 Red. masses -- 1.3488 1.0582 17.7427 Frc consts -- 1.0786 0.8879 15.6445 IR Inten -- 11.2483 1.5709 220.8235 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 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 18 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 19 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8266 1304.7474 1314.2049 Red. masses -- 1.3218 1.1457 1.1765 Frc consts -- 1.2538 1.1492 1.1972 IR Inten -- 0.0143 13.3905 55.8060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 19 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 37 38 39 A A A Frequencies -- 1354.7682 1381.9993 1449.3797 Red. masses -- 2.0044 1.9512 6.6522 Frc consts -- 2.1675 2.1957 8.2334 IR Inten -- 0.1097 1.8687 28.9975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 19 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 40 41 42 A A A Frequencies -- 1532.9666 1640.7964 1652.2826 Red. masses -- 7.0359 9.5796 9.8632 Frc consts -- 9.7417 15.1953 15.8649 IR Inten -- 72.8827 3.5531 2.3143 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 -0.07 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.07 -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 -0.03 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.03 0.04 -0.09 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.20 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.20 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 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 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 19 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 43 44 45 A A A Frequencies -- 1729.3389 2698.7401 2702.1413 Red. masses -- 9.5879 1.0940 1.0953 Frc consts -- 16.8941 4.6944 4.7117 IR Inten -- 0.4879 17.2390 89.9178 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 -0.02 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 8 6 0.02 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.42 0.38 -0.14 0.41 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 0.38 0.14 0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 19 1 0.01 -0.02 0.00 -0.07 -0.36 0.06 -0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0328 2748.4141 2753.7080 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7574 4.7877 IR Inten -- 43.6063 53.1171 58.9198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 19 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0183 2761.6544 2770.5967 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7404 4.8336 4.7839 IR Inten -- 421.0462 249.5474 21.1705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 8 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 0.16 0.09 0.08 11 1 0.10 -0.06 0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 14 1 0.23 0.11 0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.56 -0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 19 1 -0.07 -0.56 0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.310492574.270342756.86763 X 0.99977 -0.00001 0.02126 Y 0.00000 1.00000 0.00006 Z -0.02126 -0.00006 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) 0.09620 0.03365 0.03142 Rotational constants (GHZ): 2.00458 0.70107 0.65463 1 imaginary frequencies ignored. Zero-point vibrational energy 345398.6 (Joules/Mol) 82.55224 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.80 111.45 140.69 215.33 237.63 (Kelvin) 327.25 346.78 413.70 526.63 590.24 636.54 646.24 699.61 803.33 1018.99 1048.99 1066.14 1169.72 1180.68 1236.57 1286.71 1359.02 1375.30 1376.52 1404.61 1418.12 1475.14 1509.44 1587.76 1676.20 1717.00 1760.10 1825.56 1877.24 1890.85 1949.21 1988.39 2085.33 2205.59 2360.74 2377.26 2488.13 3882.88 3887.77 3948.05 3954.35 3961.97 3972.48 3973.40 3986.27 Zero-point correction= 0.131555 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142944 Thermal correction to Gibbs Free Energy= 0.095048 Sum of electronic and zero-point Energies= 0.135557 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099050 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.337 100.804 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.375 29.303 Vibration 1 0.599 1.966 4.056 Vibration 2 0.599 1.964 3.954 Vibration 3 0.603 1.951 3.498 Vibration 4 0.618 1.903 2.677 Vibration 5 0.624 1.885 2.490 Vibration 6 0.651 1.799 1.899 Vibration 7 0.658 1.778 1.795 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.378 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.281 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.190982D-43 -43.719009 -100.666737 Total V=0 0.619626D+17 16.792130 38.665308 Vib (Bot) 0.246547D-57 -57.608100 -132.647553 Vib (Bot) 1 0.280329D+01 0.447668 1.030794 Vib (Bot) 2 0.265976D+01 0.424842 0.978234 Vib (Bot) 3 0.209969D+01 0.322155 0.741790 Vib (Bot) 4 0.135496D+01 0.131927 0.303772 Vib (Bot) 5 0.122206D+01 0.087093 0.200540 Vib (Bot) 6 0.866912D+00 -0.062025 -0.142817 Vib (Bot) 7 0.813151D+00 -0.089829 -0.206838 Vib (Bot) 8 0.665965D+00 -0.176549 -0.406518 Vib (Bot) 9 0.498739D+00 -0.302126 -0.695672 Vib (Bot) 10 0.431190D+00 -0.365331 -0.841207 Vib (Bot) 11 0.389989D+00 -0.408947 -0.941636 Vib (Bot) 12 0.382058D+00 -0.417871 -0.962183 Vib (Bot) 13 0.342101D+00 -0.465846 -1.072649 Vib (Bot) 14 0.278810D+00 -0.554691 -1.277224 Vib (V=0) 0.799904D+03 2.903038 6.684492 Vib (V=0) 1 0.334753D+01 0.524725 1.208223 Vib (V=0) 2 0.320634D+01 0.506010 1.165131 Vib (V=0) 3 0.265840D+01 0.424621 0.977725 Vib (V=0) 4 0.194427D+01 0.288757 0.664887 Vib (V=0) 5 0.182039D+01 0.260165 0.599052 Vib (V=0) 6 0.150077D+01 0.176314 0.405977 Vib (V=0) 7 0.145458D+01 0.162736 0.374714 Vib (V=0) 8 0.133277D+01 0.124756 0.287261 Vib (V=0) 9 0.120622D+01 0.081425 0.187488 Vib (V=0) 10 0.116025D+01 0.064550 0.148632 Vib (V=0) 11 0.113411D+01 0.054654 0.125846 Vib (V=0) 12 0.112926D+01 0.052794 0.121563 Vib (V=0) 13 0.110583D+01 0.043689 0.100599 Vib (V=0) 14 0.107248D+01 0.030390 0.069975 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904852D+06 5.956578 13.715527 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106530 -0.000086983 -0.000045888 2 6 -0.000104483 0.000085350 -0.000043242 3 6 0.000039231 0.000003649 0.000033329 4 6 -0.000019628 0.000044148 -0.000007225 5 6 -0.000020088 -0.000043897 -0.000007602 6 6 0.000039286 -0.000004062 0.000032683 7 6 0.000173990 -0.000005028 -0.000060144 8 6 0.000171118 0.000006475 -0.000059570 9 1 0.000000417 0.000000718 -0.000000770 10 1 0.000001194 0.000000478 -0.000000692 11 1 0.000001240 -0.000000511 -0.000000651 12 1 0.000000417 -0.000000730 -0.000000857 13 1 -0.000018477 0.000006755 0.000026798 14 1 -0.000019316 -0.000007408 0.000026561 15 16 -0.000120674 -0.000003330 0.000082913 16 8 -0.000016272 0.000001905 0.000001206 17 8 0.000011107 0.000002691 0.000012048 18 1 -0.000006696 -0.000004455 0.000005887 19 1 -0.000005836 0.000004236 0.000005217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173990 RMS 0.000049976 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096185 RMS 0.000020342 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 --- -0.04062 0.00607 0.00666 0.00729 0.00844 Eigenvalues --- 0.00851 0.01084 0.01490 0.01652 0.01697 Eigenvalues --- 0.01805 0.01997 0.02109 0.02234 0.02322 Eigenvalues --- 0.02565 0.02862 0.03017 0.03280 0.03587 Eigenvalues --- 0.03691 0.04561 0.06615 0.07904 0.10307 Eigenvalues --- 0.10506 0.10922 0.11043 0.11050 0.11627 Eigenvalues --- 0.14792 0.14917 0.15921 0.22739 0.23392 Eigenvalues --- 0.25951 0.26188 0.26917 0.27074 0.27523 Eigenvalues --- 0.27987 0.30575 0.35700 0.38929 0.42779 Eigenvalues --- 0.49756 0.52288 0.55794 0.59540 0.63736 Eigenvalues --- 0.70390 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D12 1 -0.52899 -0.52896 0.29167 -0.29165 0.24289 D22 R20 R19 A29 R3 1 -0.24288 -0.11488 -0.11486 0.10800 0.09834 Angle between quadratic step and forces= 114.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038383 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75886 0.00006 0.00000 -0.00016 -0.00016 2.75870 R2 2.75397 0.00003 0.00000 -0.00006 -0.00006 2.75391 R3 2.59690 -0.00010 0.00000 0.00013 0.00013 2.59703 R4 2.75397 0.00003 0.00000 -0.00007 -0.00007 2.75391 R5 2.59688 -0.00009 0.00000 0.00015 0.00015 2.59703 R6 2.56038 -0.00002 0.00000 0.00004 0.00004 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73632 0.00004 0.00000 -0.00003 -0.00003 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56038 -0.00002 0.00000 0.00003 0.00003 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R14 4.47641 0.00008 0.00000 -0.00158 -0.00158 4.47483 R15 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R16 2.05201 0.00000 0.00000 0.00002 0.00002 2.05203 R17 4.47682 0.00008 0.00000 -0.00199 -0.00199 4.47483 R18 2.04845 0.00000 0.00000 0.00002 0.00002 2.04847 R19 4.68594 0.00000 0.00000 -0.00068 -0.00068 4.68526 R20 4.68600 0.00000 0.00000 -0.00074 -0.00074 4.68526 R21 2.69414 0.00001 0.00000 0.00008 0.00008 2.69421 R22 2.69074 0.00001 0.00000 0.00010 0.00010 2.69085 A1 2.05906 -0.00001 0.00000 0.00004 0.00004 2.05910 A2 2.09133 0.00000 0.00000 -0.00018 -0.00018 2.09115 A3 2.11844 0.00000 0.00000 0.00007 0.00007 2.11851 A4 2.05905 -0.00001 0.00000 0.00004 0.00004 2.05910 A5 2.09134 0.00000 0.00000 -0.00019 -0.00019 2.09115 A6 2.11844 0.00000 0.00000 0.00007 0.00007 2.11851 A7 2.11908 0.00000 0.00000 -0.00004 -0.00004 2.11904 A8 2.04449 0.00000 0.00000 0.00003 0.00003 2.04453 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00001 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A13 2.10477 0.00001 0.00000 0.00000 0.00000 2.10477 A14 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11908 0.00000 0.00000 -0.00004 -0.00004 2.11904 A17 2.04450 0.00000 0.00000 0.00003 0.00003 2.04453 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 2.16691 0.00002 0.00000 -0.00002 -0.00002 2.16689 A20 1.59401 0.00002 0.00000 0.00040 0.00040 1.59441 A21 2.11529 0.00000 0.00000 -0.00009 -0.00009 2.11521 A22 1.95097 -0.00001 0.00000 -0.00006 -0.00006 1.95092 A23 1.97822 -0.00001 0.00000 -0.00034 -0.00034 1.97788 A24 2.16694 0.00002 0.00000 -0.00005 -0.00005 2.16689 A25 1.59394 0.00002 0.00000 0.00046 0.00046 1.59441 A26 2.11530 0.00000 0.00000 -0.00009 -0.00009 2.11521 A27 1.95097 -0.00001 0.00000 -0.00006 -0.00006 1.95092 A28 1.97835 -0.00001 0.00000 -0.00047 -0.00047 1.97788 A29 1.27864 -0.00003 0.00000 0.00036 0.00036 1.27900 A30 1.18626 -0.00001 0.00000 0.00036 0.00036 1.18662 A31 1.86870 0.00001 0.00000 0.00071 0.00071 1.86941 A32 1.98267 0.00000 0.00000 -0.00026 -0.00026 1.98241 A33 1.18623 -0.00001 0.00000 0.00039 0.00039 1.18662 A34 1.86876 0.00001 0.00000 0.00064 0.00064 1.86941 A35 1.98289 0.00000 0.00000 -0.00048 -0.00048 1.98241 A36 0.91210 0.00000 0.00000 0.00033 0.00033 0.91243 A37 1.47297 0.00001 0.00000 0.00069 0.00069 1.47366 A38 2.43141 -0.00001 0.00000 -0.00016 -0.00016 2.43125 A39 1.47302 0.00001 0.00000 0.00064 0.00064 1.47366 A40 2.43161 -0.00001 0.00000 -0.00036 -0.00036 2.43125 A41 2.24470 0.00000 0.00000 -0.00051 -0.00051 2.24419 D1 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 -2.96285 0.00000 0.00000 0.00041 0.00041 -2.96244 D3 2.96291 0.00000 0.00000 -0.00047 -0.00047 2.96244 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13337 0.00000 0.00000 0.00003 0.00003 3.13341 D7 -2.98529 0.00000 0.00000 0.00046 0.00046 -2.98483 D8 0.17342 0.00000 0.00000 0.00050 0.00050 0.17392 D9 0.64164 -0.00003 0.00000 0.00127 0.00127 0.64291 D10 -0.79376 0.00000 0.00000 0.00054 0.00054 -0.79322 D11 -2.86227 0.00000 0.00000 0.00070 0.00070 -2.86157 D12 -2.68490 -0.00003 0.00000 0.00082 0.00082 -2.68408 D13 2.16289 0.00000 0.00000 0.00009 0.00009 2.16298 D14 0.09438 0.00000 0.00000 0.00025 0.00025 0.09463 D15 0.02529 0.00000 0.00000 0.00005 0.00005 0.02534 D16 -3.13342 0.00000 0.00000 0.00002 0.00002 -3.13341 D17 2.98526 0.00000 0.00000 -0.00043 -0.00043 2.98483 D18 -0.17346 0.00000 0.00000 -0.00046 -0.00046 -0.17392 D19 -0.64152 0.00003 0.00000 -0.00138 -0.00138 -0.64291 D20 0.79364 0.00000 0.00000 -0.00041 -0.00041 0.79322 D21 2.86226 0.00000 0.00000 -0.00069 -0.00069 2.86157 D22 2.68500 0.00003 0.00000 -0.00092 -0.00092 2.68408 D23 -2.16303 0.00000 0.00000 0.00005 0.00005 -2.16298 D24 -0.09440 0.00000 0.00000 -0.00023 -0.00023 -0.09463 D25 -0.02597 0.00000 0.00000 -0.00003 -0.00003 -0.02600 D26 3.12072 0.00000 0.00000 -0.00004 -0.00004 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 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 -3.13668 0.00000 0.00000 -0.00002 -0.00002 -3.13670 D31 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 0.02598 0.00000 0.00000 0.00003 0.00003 0.02600 D34 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13349 D35 -3.12071 0.00000 0.00000 0.00003 0.00003 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.88001 -0.00001 0.00000 -0.00028 -0.00028 0.87973 D38 1.34701 -0.00001 0.00000 -0.00022 -0.00022 1.34680 D39 2.68119 -0.00001 0.00000 0.00033 0.00033 2.68152 D40 -1.02183 0.00000 0.00000 0.00007 0.00007 -1.02175 D41 3.06261 -0.00001 0.00000 -0.00028 -0.00028 3.06233 D42 -2.75358 0.00000 0.00000 -0.00021 -0.00021 -2.75379 D43 -1.41940 -0.00001 0.00000 0.00033 0.00033 -1.41907 D44 1.16077 0.00001 0.00000 0.00008 0.00008 1.16085 D45 -0.88000 0.00001 0.00000 0.00027 0.00027 -0.87973 D46 -1.34702 0.00001 0.00000 0.00023 0.00023 -1.34680 D47 -2.68110 0.00001 0.00000 -0.00042 -0.00042 -2.68152 D48 1.02156 0.00000 0.00000 0.00020 0.00020 1.02176 D49 -3.06261 0.00001 0.00000 0.00028 0.00028 -3.06233 D50 2.75356 0.00000 0.00000 0.00023 0.00023 2.75379 D51 1.41948 0.00000 0.00000 -0.00042 -0.00042 1.41907 D52 -1.16105 -0.00001 0.00000 0.00020 0.00020 -1.16084 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001782 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy= 2.069472D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3742 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3742 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3688 -DE/DX = 0.0001 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.369 -DE/DX = 0.0001 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4797 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4797 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9753 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8242 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3779 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9751 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8247 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3777 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4143 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1409 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4373 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5944 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6242 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7808 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5944 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7808 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6241 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4143 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.141 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4373 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1549 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.33 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1974 -DE/DX = 0.0 ! ! A22 A(13,7,19) 111.7824 -DE/DX = 0.0 ! ! A23 A(15,7,19) 113.3437 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1565 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3261 -DE/DX = 0.0 ! ! A26 A(2,8,18) 121.1976 -DE/DX = 0.0 ! ! A27 A(14,8,18) 111.7826 -DE/DX = 0.0 ! ! A28 A(15,8,18) 113.3513 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2608 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9676 -DE/DX = 0.0 ! ! A31 A(7,15,16) 107.0685 -DE/DX = 0.0 ! ! A32 A(7,15,17) 113.5987 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9662 -DE/DX = 0.0 ! ! A34 A(8,15,16) 107.0722 -DE/DX = 0.0 ! ! A35 A(8,15,17) 113.6112 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2596 -DE/DX = 0.0 ! ! A37 A(13,15,16) 84.3948 -DE/DX = 0.0 ! ! A38 A(13,15,17) 139.3095 -DE/DX = 0.0 ! ! A39 A(14,15,16) 84.3977 -DE/DX = 0.0 ! ! A40 A(14,15,17) 139.3212 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.6116 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7588 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7621 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4519 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5291 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0446 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9364 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.7632 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.479 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.996 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.8333 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9245 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4075 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4491 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.532 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0426 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9385 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.7566 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.472 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9956 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.8392 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9322 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4087 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4881 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8038 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5352 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1729 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0006 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7185 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7196 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0006 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4883 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5349 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8036 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1732 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4209 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1782 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) 153.6207 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) -58.5464 -DE/DX = 0.0 ! ! D41 D(19,7,15,8) 175.4744 -DE/DX = 0.0 ! ! D42 D(19,7,15,14) -157.7684 -DE/DX = 0.0 ! ! D43 D(19,7,15,16) -81.3258 -DE/DX = 0.0 ! ! D44 D(19,7,15,17) 66.507 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.4205 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1787 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -153.6155 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 58.5311 -DE/DX = 0.0 ! ! D49 D(18,8,15,7) -175.4745 -DE/DX = 0.0 ! ! D50 D(18,8,15,13) 157.7673 -DE/DX = 0.0 ! ! D51 D(18,8,15,16) 81.3305 -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 Feb 22 15:02:14 2018.