Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040013/Gau-57796.inp" -scrdir="/home/scan-user-1/run/10040013/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 57797. 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: ES64L-G09RevD.01 24-Apr-2013 2-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.417801.cx1/rwf ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity ---------------------------------------------------- 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=2,140=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=1,135=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 0.94545 -0.85455 0. C 1.99657 -0.16522 0.50566 C 3.14233 -0.84918 1.09153 C 3.14239 -2.30896 1.09056 C 1.99691 -2.99233 0.50356 C 0.94563 -2.30253 -0.00113 H 4.39994 0.88649 1.20536 H 0.07859 -0.34651 -0.42135 H 2.0142 0.92452 0.50661 C 4.28363 -0.16605 1.43717 C 4.28366 -2.99252 1.43566 H 2.01479 -4.08208 0.50296 H 0.07893 -2.81014 -0.4233 H 4.9754 -2.67162 2.2087 H 4.97623 -0.48676 2.20965 H 4.40035 -4.04466 1.20253 S 5.60925 -1.57841 0.07547 O 6.92414 -1.57983 0.62659 O 5.22075 -1.57567 -1.29444 Add virtual bond connecting atoms S17 and C10 Dist= 4.47D+00. Add virtual bond connecting atoms S17 and C11 Dist= 4.47D+00. Add virtual bond connecting atoms S17 and H14 Dist= 4.69D+00. Add virtual bond connecting atoms S17 and H15 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3744 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(10,17) 2.3678 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0858 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.084 calculate D2E/DX2 analytically ! ! R18 R(11,17) 2.3679 calculate D2E/DX2 analytically ! ! R19 R(14,17) 2.4794 calculate D2E/DX2 analytically ! ! R20 R(15,17) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5948 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6241 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7805 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4129 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4378 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1418 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9748 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.3816 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.8156 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9808 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8171 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3749 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.412 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1422 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4382 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5925 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7817 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6252 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.1957 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 124.178 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 91.3638 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 111.7419 calculate D2E/DX2 analytically ! ! A23 A(7,10,17) 113.3361 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 124.1106 calculate D2E/DX2 analytically ! ! A25 A(4,11,16) 121.209 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 91.3526 calculate D2E/DX2 analytically ! ! A27 A(14,11,16) 111.801 calculate D2E/DX2 analytically ! ! A28 A(16,11,17) 113.319 calculate D2E/DX2 analytically ! ! A29 A(10,17,11) 73.2887 calculate D2E/DX2 analytically ! ! A30 A(10,17,14) 67.9803 calculate D2E/DX2 analytically ! ! A31 A(10,17,18) 107.135 calculate D2E/DX2 analytically ! ! A32 A(10,17,19) 113.5393 calculate D2E/DX2 analytically ! ! A33 A(11,17,15) 68.01 calculate D2E/DX2 analytically ! ! A34 A(11,17,18) 107.0766 calculate D2E/DX2 analytically ! ! A35 A(11,17,19) 113.6433 calculate D2E/DX2 analytically ! ! A36 A(14,17,15) 52.2851 calculate D2E/DX2 analytically ! ! A37 A(14,17,18) 84.4189 calculate D2E/DX2 analytically ! ! A38 A(14,17,19) 139.3609 calculate D2E/DX2 analytically ! ! A39 A(15,17,18) 84.4429 calculate D2E/DX2 analytically ! ! A40 A(15,17,19) 139.2544 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 128.5742 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4901 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.5316 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8011 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1772 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0047 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7171 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7245 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0026 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.443 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 171.0009 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5365 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -9.9786 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0139 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 169.7451 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -169.7133 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0179 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -5.4099 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 153.7558 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) -123.9407 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 163.9591 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -36.8753 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) 45.4283 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.4621 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.5261 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -171.025 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 9.9631 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 36.8515 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -163.9531 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) -45.4463 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -153.7739 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 5.4214 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 123.9283 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4904 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -178.7986 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.5403 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1708 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,11) -50.3916 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,14) -77.1475 calculate D2E/DX2 analytically ! ! D39 D(3,10,17,18) -153.5873 calculate D2E/DX2 analytically ! ! D40 D(3,10,17,19) 58.6312 calculate D2E/DX2 analytically ! ! D41 D(7,10,17,11) -175.4589 calculate D2E/DX2 analytically ! ! D42 D(7,10,17,14) 157.7852 calculate D2E/DX2 analytically ! ! D43 D(7,10,17,18) 81.3454 calculate D2E/DX2 analytically ! ! D44 D(7,10,17,19) -66.4362 calculate D2E/DX2 analytically ! ! D45 D(4,11,17,10) 50.3951 calculate D2E/DX2 analytically ! ! D46 D(4,11,17,15) 77.1588 calculate D2E/DX2 analytically ! ! D47 D(4,11,17,18) 153.6671 calculate D2E/DX2 analytically ! ! D48 D(4,11,17,19) -58.4954 calculate D2E/DX2 analytically ! ! D49 D(16,11,17,10) 175.4658 calculate D2E/DX2 analytically ! ! D50 D(16,11,17,15) -157.7704 calculate D2E/DX2 analytically ! ! D51 D(16,11,17,18) -81.2621 calculate D2E/DX2 analytically ! ! D52 D(16,11,17,19) 66.5753 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 0.945455 -0.854545 0.000000 2 6 0 1.996574 -0.165224 0.505659 3 6 0 3.142335 -0.849177 1.091525 4 6 0 3.142388 -2.308958 1.090558 5 6 0 1.996914 -2.992334 0.503558 6 6 0 0.945633 -2.302526 -0.001129 7 1 0 4.399940 0.886492 1.205362 8 1 0 0.078590 -0.346505 -0.421349 9 1 0 2.014200 0.924524 0.506608 10 6 0 4.283629 -0.166051 1.437167 11 6 0 4.283658 -2.992519 1.435662 12 1 0 2.014794 -4.082081 0.502959 13 1 0 0.078928 -2.810138 -0.423301 14 1 0 4.975402 -2.671623 2.208697 15 1 0 4.976231 -0.486755 2.209654 16 1 0 4.400354 -4.044664 1.202526 17 16 0 5.609253 -1.578409 0.075465 18 8 0 6.924141 -1.579828 0.626593 19 8 0 5.220746 -1.575666 -1.294438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354882 0.000000 3 C 2.453108 1.457326 0.000000 4 C 2.851517 2.500118 1.459781 0.000000 5 C 2.435011 2.827111 2.500163 1.457286 0.000000 6 C 1.447981 2.435030 2.851599 2.453070 1.354893 7 H 4.051861 2.715117 2.146410 3.435916 4.616531 8 H 1.089539 2.137959 3.453694 3.940043 3.396444 9 H 2.136341 1.089891 2.181933 3.474077 3.916897 10 C 3.699038 2.469479 1.374293 2.452472 3.753474 11 C 4.216119 3.753566 2.452542 1.374354 2.469416 12 H 3.437069 3.916900 3.474108 2.181904 1.089894 13 H 2.180458 3.396454 3.940118 3.453656 2.137974 14 H 4.941719 4.249211 2.815940 2.177545 3.446991 15 H 4.611398 3.447512 2.178242 2.817052 4.250296 16 H 4.853788 4.616691 3.435996 2.146553 2.715231 17 S 4.720242 3.903026 2.765835 2.765780 3.902748 18 O 6.055026 5.128026 3.879700 3.879246 5.127170 19 O 4.524787 3.952845 3.246598 3.247383 3.953837 6 7 8 9 10 6 C 0.000000 7 H 4.853627 0.000000 8 H 2.180451 4.779177 0.000000 9 H 3.437075 2.486254 2.494635 0.000000 10 C 4.216093 1.084024 4.600978 2.684325 0.000000 11 C 3.699036 3.887581 5.304006 4.621343 2.826468 12 H 2.136358 5.555989 4.307872 5.006606 4.621217 13 H 1.089530 5.915130 2.463634 4.307866 5.303965 14 H 4.610705 3.741393 6.025121 4.959647 2.711402 15 H 4.942702 1.796252 5.561361 3.696715 1.085949 16 H 4.052028 4.931157 5.915319 5.556155 3.887457 17 S 4.720123 2.968980 5.687939 4.401700 2.367756 18 O 6.054658 3.576213 7.034262 5.513048 3.102918 19 O 4.525214 3.603463 5.358628 4.447095 3.213545 11 12 13 14 15 11 C 0.000000 12 H 2.684180 0.000000 13 H 4.600952 2.494669 0.000000 14 H 1.085849 3.696503 5.560761 0.000000 15 H 2.712485 4.960775 6.026121 2.184868 0.000000 16 H 1.083965 2.486301 4.779340 1.796748 3.742280 17 S 2.367920 4.401279 5.687743 2.479428 2.479352 18 O 3.102006 5.511646 7.033696 2.737271 2.737744 19 O 3.215440 4.448694 5.359206 3.678759 3.677523 16 17 18 19 16 H 0.000000 17 S 2.968858 0.000000 18 O 3.574439 1.425719 0.000000 19 O 3.606081 1.423931 2.567476 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 -2.853012 -0.724060 0.445839 2 6 0 -1.801893 -1.413381 -0.059820 3 6 0 -0.656132 -0.729428 -0.645686 4 6 0 -0.656079 0.730353 -0.644719 5 6 0 -1.801553 1.413729 -0.057719 6 6 0 -2.852834 0.723921 0.446968 7 1 0 0.601473 -2.465097 -0.759523 8 1 0 -3.719877 -1.232100 0.867188 9 1 0 -1.784267 -2.503129 -0.060769 10 6 0 0.485162 -1.412554 -0.991328 11 6 0 0.485191 1.413914 -0.989823 12 1 0 -1.783673 2.503476 -0.057120 13 1 0 -3.719539 1.231533 0.869140 14 1 0 1.176935 1.093018 -1.762858 15 1 0 1.177764 -1.091850 -1.763815 16 1 0 0.601887 2.466059 -0.756687 17 16 0 1.810786 -0.000196 0.370374 18 8 0 3.125674 0.001223 -0.180754 19 8 0 1.422279 -0.002939 1.740277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054043 0.7010999 0.6546064 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 337.7113573230 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) = 0.400185640990E-02 A.U. after 20 cycles NFock= 19 Conv=0.38D-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=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.66D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.04D-08 Max=8.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.94D-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 -- -1.17911 -1.10953 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85898 -0.78219 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60120 -0.55497 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43515 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39889 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05485 -0.01558 0.01624 0.02779 0.04677 Alpha virt. eigenvalues -- 0.08205 0.10203 0.13078 0.13406 0.14857 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17579 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20190 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28952 0.29292 Alpha virt. eigenvalues -- 0.30121 0.30208 0.33740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125481 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172206 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948597 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.949049 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172120 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125570 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834101 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849775 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844506 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412908 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412456 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844524 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849770 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824328 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824281 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834116 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659265 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672966 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643981 Mulliken charges: 1 1 C -0.125481 2 C -0.172206 3 C 0.051403 4 C 0.050951 5 C -0.172120 6 C -0.125570 7 H 0.165899 8 H 0.150225 9 H 0.155494 10 C -0.412908 11 C -0.412456 12 H 0.155476 13 H 0.150230 14 H 0.175672 15 H 0.175719 16 H 0.165884 17 S 1.340735 18 O -0.672966 19 O -0.643981 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024744 2 C -0.016712 3 C 0.051403 4 C 0.050951 5 C -0.016644 6 C 0.024659 10 C -0.071290 11 C -0.070900 17 S 1.340735 18 O -0.672966 19 O -0.643981 APT charges: 1 1 C -0.125481 2 C -0.172206 3 C 0.051403 4 C 0.050951 5 C -0.172120 6 C -0.125570 7 H 0.165899 8 H 0.150225 9 H 0.155494 10 C -0.412908 11 C -0.412456 12 H 0.155476 13 H 0.150230 14 H 0.175672 15 H 0.175719 16 H 0.165884 17 S 1.340735 18 O -0.672966 19 O -0.643981 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024744 2 C -0.016712 3 C 0.051403 4 C 0.050951 5 C -0.016644 6 C 0.024659 10 C -0.071290 11 C -0.070900 17 S 1.340735 18 O -0.672966 19 O -0.643981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2227 Y= 0.0033 Z= -1.9531 Tot= 3.7684 N-N= 3.377113573230D+02 E-N=-6.035214147062D+02 KE=-3.434129262546D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.083 0.044 83.351 -27.252 -0.020 56.610 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 -0.000034531 -0.000023395 -0.000016525 2 6 0.000048878 0.000018323 0.000020122 3 6 -0.000018416 -0.000005218 -0.000015168 4 6 0.000005172 -0.000058390 -0.000021124 5 6 0.000010528 -0.000015800 0.000012700 6 6 -0.000024685 0.000018999 -0.000007916 7 1 -0.000015773 -0.000004081 -0.000025815 8 1 0.000000847 0.000000718 -0.000000474 9 1 0.000000546 0.000001486 0.000001803 10 6 0.000079354 0.000030831 0.000043484 11 6 -0.000028905 0.000096112 -0.000016153 12 1 0.000000053 -0.000000146 -0.000002633 13 1 -0.000000341 -0.000001218 -0.000001595 14 1 0.000052870 -0.000027006 0.000017597 15 1 -0.000038615 -0.000033975 -0.000022420 16 1 -0.000004013 0.000000798 -0.000003169 17 16 -0.000031249 0.000014007 0.000039408 18 8 0.000006842 0.000006634 0.000003992 19 8 -0.000008563 -0.000018680 -0.000006115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096112 RMS 0.000027112 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056049 RMS 0.000013055 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 --- -0.04113 0.00610 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01706 Eigenvalues --- 0.01807 0.01999 0.02113 0.02234 0.02322 Eigenvalues --- 0.02565 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03695 0.04571 0.06617 0.07903 0.10307 Eigenvalues --- 0.10515 0.10923 0.11043 0.11050 0.11631 Eigenvalues --- 0.14792 0.14918 0.15919 0.22737 0.23390 Eigenvalues --- 0.25952 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30578 0.35674 0.38931 0.42782 Eigenvalues --- 0.49749 0.52279 0.55772 0.59515 0.63738 Eigenvalues --- 0.70394 Eigenvectors required to have negative eigenvalues: R18 R15 D21 D27 D18 1 0.52925 0.52910 0.29140 -0.29132 0.24291 D30 R19 R20 A29 R7 1 -0.24282 0.11449 0.11439 -0.10812 -0.09896 RFO step: Lambda0=2.716182581D-08 Lambda=-2.64361723D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045875 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56036 0.00004 0.00000 0.00006 0.00006 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R4 2.75395 -0.00002 0.00000 -0.00004 -0.00004 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75859 0.00001 0.00000 0.00011 0.00011 2.75870 R7 2.59704 0.00002 0.00000 -0.00001 -0.00001 2.59703 R8 2.75387 0.00001 0.00000 0.00004 0.00004 2.75391 R9 2.59715 -0.00002 0.00000 -0.00012 -0.00012 2.59703 R10 2.56038 0.00003 0.00000 0.00004 0.00004 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R13 2.04851 0.00000 0.00000 -0.00004 -0.00004 2.04847 R14 2.05215 -0.00003 0.00000 -0.00011 -0.00011 2.05203 R15 4.47441 -0.00002 0.00000 0.00043 0.00043 4.47484 R16 2.05196 0.00004 0.00000 0.00008 0.00008 2.05203 R17 2.04840 0.00000 0.00000 0.00008 0.00008 2.04847 R18 4.47472 -0.00002 0.00000 0.00012 0.00012 4.47484 R19 4.68544 -0.00001 0.00000 -0.00017 -0.00017 4.68527 R20 4.68530 -0.00001 0.00000 -0.00003 -0.00003 4.68526 R21 2.69422 0.00001 0.00000 0.00000 0.00000 2.69421 R22 2.69084 0.00001 0.00000 0.00001 0.00001 2.69085 A1 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10477 A2 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A3 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A4 2.11906 0.00000 0.00000 -0.00001 -0.00001 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A7 2.05905 0.00001 0.00000 0.00005 0.00005 2.05910 A8 2.11851 -0.00001 0.00000 0.00001 0.00001 2.11851 A9 2.09118 0.00000 0.00000 -0.00003 -0.00003 2.09115 A10 2.05915 0.00000 0.00000 -0.00006 -0.00006 2.05910 A11 2.09120 -0.00002 0.00000 -0.00006 -0.00006 2.09115 A12 2.11839 0.00002 0.00000 0.00012 0.00012 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A15 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A16 2.10474 0.00000 0.00000 0.00003 0.00003 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12276 0.00000 0.00000 -0.00003 -0.00003 2.12273 A19 2.11526 -0.00001 0.00000 -0.00006 -0.00006 2.11521 A20 2.16731 -0.00004 0.00000 -0.00042 -0.00042 2.16689 A21 1.59460 -0.00001 0.00000 -0.00020 -0.00020 1.59440 A22 1.95026 0.00004 0.00000 0.00065 0.00065 1.95092 A23 1.97809 0.00000 0.00000 -0.00020 -0.00020 1.97789 A24 2.16614 0.00006 0.00000 0.00076 0.00076 2.16689 A25 2.11550 -0.00002 0.00000 -0.00029 -0.00029 2.11521 A26 1.59440 0.00001 0.00000 0.00000 0.00000 1.59440 A27 1.95130 -0.00004 0.00000 -0.00038 -0.00038 1.95092 A28 1.97779 0.00000 0.00000 0.00010 0.00010 1.97789 A29 1.27913 0.00000 0.00000 -0.00013 -0.00013 1.27900 A30 1.18648 0.00002 0.00000 0.00014 0.00014 1.18662 A31 1.86986 -0.00001 0.00000 -0.00045 -0.00045 1.86940 A32 1.98163 0.00001 0.00000 0.00078 0.00078 1.98241 A33 1.18700 -0.00002 0.00000 -0.00038 -0.00038 1.18662 A34 1.86884 0.00001 0.00000 0.00056 0.00056 1.86940 A35 1.98345 -0.00001 0.00000 -0.00103 -0.00103 1.98242 A36 0.91255 0.00000 0.00000 -0.00012 -0.00012 0.91243 A37 1.47339 -0.00001 0.00000 0.00027 0.00027 1.47366 A38 2.43231 -0.00001 0.00000 -0.00105 -0.00105 2.43125 A39 1.47381 0.00001 0.00000 -0.00015 -0.00015 1.47366 A40 2.43045 0.00001 0.00000 0.00080 0.00080 2.43125 A41 2.24404 0.00000 0.00000 0.00015 0.00014 2.24419 D1 -0.02601 0.00000 0.00000 0.00001 0.00001 -0.02600 D2 3.13342 0.00000 0.00000 0.00007 0.00007 3.13348 D3 3.12067 0.00000 0.00000 0.00001 0.00001 3.12068 D4 -0.00309 0.00000 0.00000 0.00007 0.00007 -0.00302 D5 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D6 -3.13666 0.00000 0.00000 -0.00004 -0.00004 -3.13670 D7 3.13678 0.00000 0.00000 -0.00009 -0.00009 3.13670 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D9 0.02519 0.00000 0.00000 0.00016 0.00016 0.02534 D10 2.98453 0.00000 0.00000 0.00030 0.00030 2.98483 D11 -3.13350 0.00000 0.00000 0.00010 0.00010 -3.13341 D12 -0.17416 0.00000 0.00000 0.00024 0.00024 -0.17392 D13 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D14 2.96261 0.00000 0.00000 -0.00017 -0.00017 2.96244 D15 -2.96206 0.00000 0.00000 -0.00039 -0.00039 -2.96244 D16 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D17 -0.09442 -0.00001 0.00000 -0.00021 -0.00021 -0.09463 D18 2.68354 -0.00001 0.00000 0.00054 0.00054 2.68408 D19 -2.16317 0.00000 0.00000 0.00020 0.00020 -2.16298 D20 2.86163 -0.00001 0.00000 -0.00005 -0.00005 2.86157 D21 -0.64360 0.00000 0.00000 0.00069 0.00069 -0.64290 D22 0.79287 0.00000 0.00000 0.00035 0.00035 0.79322 D23 -0.02552 0.00000 0.00000 0.00017 0.00017 -0.02534 D24 3.13332 0.00000 0.00000 0.00008 0.00008 3.13341 D25 -2.98495 0.00000 0.00000 0.00012 0.00012 -2.98483 D26 0.17389 0.00000 0.00000 0.00003 0.00003 0.17392 D27 0.64318 0.00000 0.00000 -0.00028 -0.00028 0.64290 D28 -2.86152 0.00000 0.00000 -0.00005 -0.00005 -2.86157 D29 -0.79319 0.00000 0.00000 -0.00004 -0.00004 -0.79322 D30 -2.68386 0.00000 0.00000 -0.00022 -0.00022 -2.68408 D31 0.09462 0.00000 0.00000 0.00001 0.00001 0.09463 D32 2.16296 0.00000 0.00000 0.00002 0.00002 2.16298 D33 0.02601 0.00000 0.00000 -0.00001 -0.00001 0.02600 D34 -3.12062 0.00000 0.00000 -0.00006 -0.00006 -3.12068 D35 -3.13357 0.00000 0.00000 0.00008 0.00008 -3.13348 D36 0.00298 0.00000 0.00000 0.00004 0.00004 0.00302 D37 -0.87950 0.00000 0.00000 -0.00023 -0.00023 -0.87973 D38 -1.34648 -0.00001 0.00000 -0.00032 -0.00032 -1.34680 D39 -2.68060 -0.00001 0.00000 -0.00091 -0.00091 -2.68151 D40 1.02331 -0.00002 0.00000 -0.00155 -0.00155 1.02176 D41 -3.06234 0.00001 0.00000 0.00001 0.00001 -3.06233 D42 2.75387 0.00000 0.00000 -0.00008 -0.00008 2.75379 D43 1.41975 0.00000 0.00000 -0.00067 -0.00067 1.41907 D44 -1.15953 -0.00001 0.00000 -0.00131 -0.00131 -1.16084 D45 0.87956 0.00002 0.00000 0.00017 0.00017 0.87973 D46 1.34668 0.00001 0.00000 0.00012 0.00012 1.34680 D47 2.68200 0.00000 0.00000 -0.00048 -0.00048 2.68152 D48 -1.02094 0.00000 0.00000 -0.00082 -0.00082 -1.02175 D49 3.06246 0.00000 0.00000 -0.00013 -0.00013 3.06233 D50 -2.75361 -0.00001 0.00000 -0.00017 -0.00017 -2.75379 D51 -1.41829 -0.00001 0.00000 -0.00078 -0.00078 -1.41907 D52 1.16196 -0.00001 0.00000 -0.00111 -0.00111 1.16085 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003009 0.001800 NO RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-1.185999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945552 -0.854460 -0.000147 2 6 0 1.996688 -0.165142 0.505563 3 6 0 3.142327 -0.849120 1.091585 4 6 0 3.142432 -2.308961 1.090587 5 6 0 1.996890 -2.992301 0.503630 6 6 0 0.945656 -2.302443 -0.001137 7 1 0 4.399848 0.886519 1.205803 8 1 0 0.078770 -0.346398 -0.421628 9 1 0 2.014350 0.924606 0.506469 10 6 0 4.283505 -0.166001 1.437605 11 6 0 4.283707 -2.992389 1.435673 12 1 0 2.014708 -4.082047 0.503046 13 1 0 0.078947 -2.810053 -0.423312 14 1 0 4.976046 -2.671951 2.208423 15 1 0 4.975890 -0.487397 2.209917 16 1 0 4.400201 -4.044575 1.202432 17 16 0 5.609200 -1.578170 0.075382 18 8 0 6.924179 -1.578454 0.626287 19 8 0 5.220260 -1.577259 -1.294404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354912 0.000000 3 C 2.453106 1.457305 0.000000 4 C 2.851588 2.500189 1.459842 0.000000 5 C 2.435050 2.827160 2.500189 1.457305 0.000000 6 C 1.447983 2.435050 2.851588 2.453106 1.354912 7 H 4.051849 2.715052 2.146356 3.435908 4.616546 8 H 1.089534 2.137976 3.453683 3.940110 3.396482 9 H 2.136367 1.089891 2.181925 3.474150 3.916947 10 C 3.699059 2.469461 1.374289 2.452499 3.753517 11 C 4.216112 3.753517 2.452499 1.374288 2.469461 12 H 3.437094 3.916947 3.474150 2.181925 1.089891 13 H 2.180462 3.396482 3.940110 3.453683 2.137976 14 H 4.942260 4.249753 2.816481 2.177949 3.447364 15 H 4.611154 3.447364 2.177949 2.816482 4.249754 16 H 4.853620 4.616546 3.435908 2.146356 2.715052 17 S 4.720071 3.902813 2.765799 2.765799 3.902813 18 O 6.054797 5.127592 3.879541 3.879540 5.127591 19 O 4.524452 3.952894 3.246681 3.246682 3.952896 6 7 8 9 10 6 C 0.000000 7 H 4.853620 0.000000 8 H 2.180462 4.779155 0.000000 9 H 3.437094 2.486186 2.494651 0.000000 10 C 4.216112 1.084005 4.600988 2.684307 0.000000 11 C 3.699059 3.887449 5.303992 4.621283 2.826389 12 H 2.136367 5.556024 4.307894 5.006654 4.621283 13 H 1.089534 5.915137 2.463655 4.307894 5.303992 14 H 4.611154 3.741652 6.025668 4.960193 2.711745 15 H 4.942261 1.796584 5.561177 3.696783 1.085890 16 H 4.051849 4.931095 5.915137 5.556024 3.887449 17 S 4.720071 2.969019 5.687700 4.401440 2.367982 18 O 6.054797 3.575497 7.033897 5.512358 3.102647 19 O 4.524453 3.604763 5.358328 4.447509 3.214504 11 12 13 14 15 11 C 0.000000 12 H 2.684307 0.000000 13 H 4.600988 2.494651 0.000000 14 H 1.085890 3.696783 5.561177 0.000000 15 H 2.711745 4.960193 6.025669 2.184555 0.000000 16 H 1.084005 2.486186 4.779155 1.796584 3.741652 17 S 2.367982 4.401439 5.687700 2.479335 2.479335 18 O 3.102646 5.512357 7.033897 2.737538 2.737539 19 O 3.214506 4.447511 5.358329 3.678015 3.678013 16 17 18 19 16 H 0.000000 17 S 2.969019 0.000000 18 O 3.575495 1.425716 0.000000 19 O 3.604766 1.423935 2.567566 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 -2.852832 -0.723992 0.446441 2 6 0 -1.801643 -1.413580 -0.058789 3 6 0 -0.656047 -0.729920 -0.645269 4 6 0 -0.656047 0.729922 -0.645267 5 6 0 -1.801643 1.413580 -0.058786 6 6 0 -2.852832 0.723991 0.446443 7 1 0 0.601598 -2.465547 -0.758291 8 1 0 -3.719581 -1.231828 0.868261 9 1 0 -1.783903 -2.503327 -0.058952 10 6 0 0.485183 -1.413194 -0.990813 11 6 0 0.485183 1.413196 -0.990810 12 1 0 -1.783903 2.503327 -0.058947 13 1 0 -3.719581 1.231827 0.868264 14 1 0 1.177551 1.092279 -1.763336 15 1 0 1.177551 -1.092276 -1.763338 16 1 0 0.601599 2.465548 -0.758287 17 16 0 1.810765 0.000000 0.370457 18 8 0 3.125749 0.000002 -0.180437 19 8 0 1.421814 -0.000004 1.740240 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053071 0.7011250 0.6546399 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 337.7123216727 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000407 0.000019 -0.000015 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) = 0.400173775677E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-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 0.000000005 0.000000007 -0.000000001 2 6 -0.000000012 -0.000000001 -0.000000002 3 6 0.000000026 0.000000047 0.000000003 4 6 -0.000000008 -0.000000015 -0.000000011 5 6 -0.000000012 0.000000001 -0.000000002 6 6 0.000000004 -0.000000006 0.000000000 7 1 0.000000003 0.000000001 0.000000003 8 1 0.000000002 -0.000000001 -0.000000001 9 1 -0.000000001 -0.000000001 0.000000001 10 6 -0.000000025 -0.000000022 0.000000051 11 6 -0.000000024 -0.000000011 0.000000045 12 1 0.000000000 0.000000001 0.000000002 13 1 0.000000001 0.000000001 0.000000000 14 1 0.000000012 -0.000000019 -0.000000018 15 1 -0.000000022 0.000000021 -0.000000024 16 1 0.000000004 -0.000000005 -0.000000005 17 16 0.000000038 0.000000016 -0.000000038 18 8 0.000000008 0.000000008 0.000000008 19 8 0.000000001 -0.000000020 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000051 RMS 0.000000017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000009 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 --- -0.04113 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01706 Eigenvalues --- 0.01807 0.01999 0.02113 0.02234 0.02322 Eigenvalues --- 0.02565 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03695 0.04571 0.06617 0.07903 0.10307 Eigenvalues --- 0.10515 0.10923 0.11043 0.11050 0.11631 Eigenvalues --- 0.14792 0.14918 0.15919 0.22737 0.23390 Eigenvalues --- 0.25952 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30578 0.35674 0.38931 0.42782 Eigenvalues --- 0.49749 0.52279 0.55772 0.59515 0.63738 Eigenvalues --- 0.70394 Eigenvectors required to have negative eigenvalues: R18 R15 D21 D27 D18 1 0.52920 0.52913 0.29140 -0.29137 0.24289 D30 R19 R20 A29 R9 1 -0.24287 0.11453 0.11435 -0.10813 -0.09896 RFO step: Lambda0=6.664113705D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R7 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R15 4.47484 0.00000 0.00000 0.00000 0.00000 4.47484 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.47484 0.00000 0.00000 0.00000 0.00000 4.47484 R19 4.68527 0.00000 0.00000 0.00000 0.00000 4.68526 R20 4.68526 0.00000 0.00000 0.00000 0.00000 4.68526 R21 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R22 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A10 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A21 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97789 0.00000 0.00000 0.00000 0.00000 1.97789 A24 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A25 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A26 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97789 0.00000 0.00000 0.00000 0.00000 1.97789 A29 1.27900 0.00000 0.00000 0.00000 0.00000 1.27900 A30 1.18662 0.00000 0.00000 0.00000 0.00000 1.18662 A31 1.86940 0.00000 0.00000 0.00000 0.00000 1.86940 A32 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A33 1.18662 0.00000 0.00000 0.00000 0.00000 1.18662 A34 1.86940 0.00000 0.00000 0.00000 0.00000 1.86940 A35 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A36 0.91243 0.00000 0.00000 0.00000 0.00000 0.91243 A37 1.47366 0.00000 0.00000 0.00000 0.00000 1.47366 A38 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A39 1.47366 0.00000 0.00000 0.00000 0.00000 1.47366 A40 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A41 2.24419 0.00000 0.00000 0.00000 0.00000 2.24419 D1 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D2 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D3 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D4 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D7 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D10 2.98483 0.00000 0.00000 0.00000 0.00000 2.98483 D11 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D12 -0.17392 0.00000 0.00000 0.00000 0.00000 -0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.96244 0.00000 0.00000 0.00000 0.00000 2.96244 D15 -2.96244 0.00000 0.00000 0.00000 0.00000 -2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.09463 0.00000 0.00000 0.00000 0.00000 -0.09463 D18 2.68408 0.00000 0.00000 0.00000 0.00000 2.68408 D19 -2.16298 0.00000 0.00000 0.00000 0.00000 -2.16298 D20 2.86157 0.00000 0.00000 0.00000 0.00000 2.86157 D21 -0.64290 0.00000 0.00000 0.00000 0.00000 -0.64290 D22 0.79322 0.00000 0.00000 0.00000 0.00000 0.79322 D23 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D24 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D25 -2.98483 0.00000 0.00000 0.00000 0.00000 -2.98483 D26 0.17392 0.00000 0.00000 0.00000 0.00000 0.17392 D27 0.64290 0.00000 0.00000 0.00000 0.00000 0.64290 D28 -2.86157 0.00000 0.00000 0.00000 0.00000 -2.86157 D29 -0.79322 0.00000 0.00000 0.00000 0.00000 -0.79322 D30 -2.68408 0.00000 0.00000 0.00000 0.00000 -2.68408 D31 0.09463 0.00000 0.00000 0.00000 0.00000 0.09463 D32 2.16298 0.00000 0.00000 0.00000 0.00000 2.16298 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D35 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 -0.87973 0.00000 0.00000 0.00000 0.00000 -0.87973 D38 -1.34680 0.00000 0.00000 0.00000 0.00000 -1.34680 D39 -2.68151 0.00000 0.00000 0.00000 0.00000 -2.68151 D40 1.02176 0.00000 0.00000 0.00000 0.00000 1.02176 D41 -3.06233 0.00000 0.00000 0.00000 0.00000 -3.06233 D42 2.75379 0.00000 0.00000 0.00000 0.00000 2.75379 D43 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D44 -1.16084 0.00000 0.00000 0.00000 0.00000 -1.16084 D45 0.87973 0.00000 0.00000 0.00000 0.00000 0.87973 D46 1.34680 0.00000 0.00000 0.00000 0.00000 1.34680 D47 2.68152 0.00000 0.00000 0.00000 0.00000 2.68151 D48 -1.02175 0.00000 0.00000 0.00000 0.00000 -1.02176 D49 3.06233 0.00000 0.00000 0.00000 0.00000 3.06233 D50 -2.75379 0.00000 0.00000 0.00000 0.00000 -2.75379 D51 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D52 1.16085 0.00000 0.00000 0.00000 0.00000 1.16084 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-5.715482D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,15) 1.0859 -DE/DX = 0.0 ! ! R15 R(10,17) 2.368 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(11,16) 1.084 -DE/DX = 0.0 ! ! R18 R(11,17) 2.368 -DE/DX = 0.0 ! ! R19 R(14,17) 2.4793 -DE/DX = 0.0 ! ! R20 R(15,17) 2.4793 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4121 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1427 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9775 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3819 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8138 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9775 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8138 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3819 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4121 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1427 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7817 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6235 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1925 -DE/DX = 0.0 ! ! A20 A(3,10,15) 124.1539 -DE/DX = 0.0 ! ! A21 A(3,10,17) 91.3526 -DE/DX = 0.0 ! ! A22 A(7,10,15) 111.7793 -DE/DX = 0.0 ! ! A23 A(7,10,17) 113.3245 -DE/DX = 0.0 ! ! A24 A(4,11,14) 124.1539 -DE/DX = 0.0 ! ! A25 A(4,11,16) 121.1925 -DE/DX = 0.0 ! ! A26 A(4,11,17) 91.3526 -DE/DX = 0.0 ! ! A27 A(14,11,16) 111.7793 -DE/DX = 0.0 ! ! A28 A(16,11,17) 113.3245 -DE/DX = 0.0 ! ! A29 A(10,17,11) 73.2811 -DE/DX = 0.0 ! ! A30 A(10,17,14) 67.9882 -DE/DX = 0.0 ! ! A31 A(10,17,18) 107.109 -DE/DX = 0.0 ! ! A32 A(10,17,19) 113.584 -DE/DX = 0.0 ! ! A33 A(11,17,15) 67.9882 -DE/DX = 0.0 ! ! A34 A(11,17,18) 107.1089 -DE/DX = 0.0 ! ! A35 A(11,17,19) 113.5841 -DE/DX = 0.0 ! ! A36 A(14,17,15) 52.2783 -DE/DX = 0.0 ! ! A37 A(14,17,18) 84.4344 -DE/DX = 0.0 ! ! A38 A(14,17,19) 139.3006 -DE/DX = 0.0 ! ! A39 A(15,17,18) 84.4344 -DE/DX = 0.0 ! ! A40 A(15,17,19) 139.3004 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5825 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.5355 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8018 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.173 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7194 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7194 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 171.0182 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5309 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -9.9648 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 169.7355 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -169.7355 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.4218 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 153.7866 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) -123.9294 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 163.956 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -36.8356 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) 45.4483 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5309 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -171.0182 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 9.9648 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 36.8356 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -163.956 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -45.4483 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -153.7866 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 5.4218 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 123.9294 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.8018 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.5355 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.173 -DE/DX = 0.0 ! ! D37 D(3,10,17,11) -50.4049 -DE/DX = 0.0 ! ! D38 D(3,10,17,14) -77.1658 -DE/DX = 0.0 ! ! D39 D(3,10,17,18) -153.6394 -DE/DX = 0.0 ! ! D40 D(3,10,17,19) 58.5423 -DE/DX = 0.0 ! ! D41 D(7,10,17,11) -175.4586 -DE/DX = 0.0 ! ! D42 D(7,10,17,14) 157.7804 -DE/DX = 0.0 ! ! D43 D(7,10,17,18) 81.3068 -DE/DX = 0.0 ! ! D44 D(7,10,17,19) -66.5114 -DE/DX = 0.0 ! ! D45 D(4,11,17,10) 50.4049 -DE/DX = 0.0 ! ! D46 D(4,11,17,15) 77.1658 -DE/DX = 0.0 ! ! D47 D(4,11,17,18) 153.6395 -DE/DX = 0.0 ! ! D48 D(4,11,17,19) -58.5422 -DE/DX = 0.0 ! ! D49 D(16,11,17,10) 175.4586 -DE/DX = 0.0 ! ! D50 D(16,11,17,15) -157.7804 -DE/DX = 0.0 ! ! D51 D(16,11,17,18) -81.3067 -DE/DX = 0.0 ! ! D52 D(16,11,17,19) 66.5116 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945552 -0.854460 -0.000147 2 6 0 1.996688 -0.165142 0.505563 3 6 0 3.142327 -0.849120 1.091585 4 6 0 3.142432 -2.308961 1.090587 5 6 0 1.996890 -2.992301 0.503630 6 6 0 0.945656 -2.302443 -0.001137 7 1 0 4.399848 0.886519 1.205803 8 1 0 0.078770 -0.346398 -0.421628 9 1 0 2.014350 0.924606 0.506469 10 6 0 4.283505 -0.166001 1.437605 11 6 0 4.283707 -2.992389 1.435673 12 1 0 2.014708 -4.082047 0.503046 13 1 0 0.078947 -2.810053 -0.423312 14 1 0 4.976046 -2.671951 2.208423 15 1 0 4.975890 -0.487397 2.209917 16 1 0 4.400201 -4.044575 1.202432 17 16 0 5.609200 -1.578170 0.075382 18 8 0 6.924179 -1.578454 0.626287 19 8 0 5.220260 -1.577259 -1.294404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354912 0.000000 3 C 2.453106 1.457305 0.000000 4 C 2.851588 2.500189 1.459842 0.000000 5 C 2.435050 2.827160 2.500189 1.457305 0.000000 6 C 1.447983 2.435050 2.851588 2.453106 1.354912 7 H 4.051849 2.715052 2.146356 3.435908 4.616546 8 H 1.089534 2.137976 3.453683 3.940110 3.396482 9 H 2.136367 1.089891 2.181925 3.474150 3.916947 10 C 3.699059 2.469461 1.374289 2.452499 3.753517 11 C 4.216112 3.753517 2.452499 1.374288 2.469461 12 H 3.437094 3.916947 3.474150 2.181925 1.089891 13 H 2.180462 3.396482 3.940110 3.453683 2.137976 14 H 4.942260 4.249753 2.816481 2.177949 3.447364 15 H 4.611154 3.447364 2.177949 2.816482 4.249754 16 H 4.853620 4.616546 3.435908 2.146356 2.715052 17 S 4.720071 3.902813 2.765799 2.765799 3.902813 18 O 6.054797 5.127592 3.879541 3.879540 5.127591 19 O 4.524452 3.952894 3.246681 3.246682 3.952896 6 7 8 9 10 6 C 0.000000 7 H 4.853620 0.000000 8 H 2.180462 4.779155 0.000000 9 H 3.437094 2.486186 2.494651 0.000000 10 C 4.216112 1.084005 4.600988 2.684307 0.000000 11 C 3.699059 3.887449 5.303992 4.621283 2.826389 12 H 2.136367 5.556024 4.307894 5.006654 4.621283 13 H 1.089534 5.915137 2.463655 4.307894 5.303992 14 H 4.611154 3.741652 6.025668 4.960193 2.711745 15 H 4.942261 1.796584 5.561177 3.696783 1.085890 16 H 4.051849 4.931095 5.915137 5.556024 3.887449 17 S 4.720071 2.969019 5.687700 4.401440 2.367982 18 O 6.054797 3.575497 7.033897 5.512358 3.102647 19 O 4.524453 3.604763 5.358328 4.447509 3.214504 11 12 13 14 15 11 C 0.000000 12 H 2.684307 0.000000 13 H 4.600988 2.494651 0.000000 14 H 1.085890 3.696783 5.561177 0.000000 15 H 2.711745 4.960193 6.025669 2.184555 0.000000 16 H 1.084005 2.486186 4.779155 1.796584 3.741652 17 S 2.367982 4.401439 5.687700 2.479335 2.479335 18 O 3.102646 5.512357 7.033897 2.737538 2.737539 19 O 3.214506 4.447511 5.358329 3.678015 3.678013 16 17 18 19 16 H 0.000000 17 S 2.969019 0.000000 18 O 3.575495 1.425716 0.000000 19 O 3.604766 1.423935 2.567566 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 -2.852832 -0.723992 0.446441 2 6 0 -1.801643 -1.413580 -0.058789 3 6 0 -0.656047 -0.729920 -0.645269 4 6 0 -0.656047 0.729922 -0.645267 5 6 0 -1.801643 1.413580 -0.058786 6 6 0 -2.852832 0.723991 0.446443 7 1 0 0.601598 -2.465547 -0.758291 8 1 0 -3.719581 -1.231828 0.868261 9 1 0 -1.783903 -2.503327 -0.058952 10 6 0 0.485183 -1.413194 -0.990813 11 6 0 0.485183 1.413196 -0.990810 12 1 0 -1.783903 2.503327 -0.058947 13 1 0 -3.719581 1.231827 0.868264 14 1 0 1.177551 1.092279 -1.763336 15 1 0 1.177551 -1.092276 -1.763338 16 1 0 0.601599 2.465548 -0.758287 17 16 0 1.810765 0.000000 0.370457 18 8 0 3.125749 0.000002 -0.180437 19 8 0 1.421814 -0.000004 1.740240 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053071 0.7011250 0.6546399 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125513 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172169 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948796 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948797 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125513 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834115 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412640 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412639 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824297 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834115 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659563 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672885 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643918 Mulliken charges: 1 1 C -0.125513 2 C -0.172169 3 C 0.051204 4 C 0.051203 5 C -0.172168 6 C -0.125513 7 H 0.165885 8 H 0.150227 9 H 0.155486 10 C -0.412640 11 C -0.412639 12 H 0.155486 13 H 0.150227 14 H 0.175703 15 H 0.175703 16 H 0.165885 17 S 1.340437 18 O -0.672885 19 O -0.643918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024714 2 C -0.016683 3 C 0.051204 4 C 0.051203 5 C -0.016683 6 C 0.024714 10 C -0.071052 11 C -0.071051 17 S 1.340437 18 O -0.672885 19 O -0.643918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2222 Y= 0.0000 Z= -1.9530 Tot= 3.7679 N-N= 3.377123216727D+02 E-N=-6.035235283024D+02 KE=-3.434126395040D+01 1\1\GINC-CX1-102-17-1\FTS\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\02-Nov-2017\0\ \# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity\\Title Card Requ ired\\0,1\C,0.9455524119,-0.8544599859,-0.0001470787\C,1.9966877158,-0 .1651421292,0.5055628302\C,3.142327255,-0.8491198868,1.091585047\C,3.1 424316681,-2.3089614668,1.0905870475\C,1.9968900358,-2.9923012663,0.50 36299532\C,0.9456560333,-2.3024430272,-0.0011370471\H,4.3998477566,0.8 865189986,1.2058029836\H,0.0787704009,-0.3463977487,-0.4216278032\H,2. 0143496251,0.9246057506,0.5064693406\C,4.2835053386,-0.1660009323,1.43 76053081\C,4.2837074705,-2.9923894786,1.435673286\H,2.0147079252,-4.08 20468262,0.5030463833\H,0.078946721,-2.8100525253,-0.423312183\H,4.976 0463584,-2.6719508288,2.2084234534\H,4.9758904754,-0.4873965012,2.2099 165434\H,4.4002006604,-4.0445748525,1.2024323424\S,5.6091999548,-1.578 1698832,0.0753823911\O,6.9241794627,-1.578453932,0.6262872148\O,5.2202 603206,-1.5772588381,-1.2944040126\\Version=ES64L-G09RevD.01\State=1-A \HF=0.0040017\RMSD=9.414e-09\RMSF=1.696e-08\Dipole=-1.2677244,-0.00061 75,0.768341\PG=C01 [X(C8H8O2S1)]\\@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 0 minutes 6.6 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 22:58:03 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=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=2,116=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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9455524119,-0.8544599859,-0.0001470787 C,0,1.9966877158,-0.1651421292,0.5055628302 C,0,3.142327255,-0.8491198868,1.091585047 C,0,3.1424316681,-2.3089614668,1.0905870475 C,0,1.9968900358,-2.9923012663,0.5036299532 C,0,0.9456560333,-2.3024430272,-0.0011370471 H,0,4.3998477566,0.8865189986,1.2058029836 H,0,0.0787704009,-0.3463977487,-0.4216278032 H,0,2.0143496251,0.9246057506,0.5064693406 C,0,4.2835053386,-0.1660009323,1.4376053081 C,0,4.2837074705,-2.9923894786,1.435673286 H,0,2.0147079252,-4.0820468262,0.5030463833 H,0,0.078946721,-2.8100525253,-0.423312183 H,0,4.9760463584,-2.6719508288,2.2084234534 H,0,4.9758904754,-0.4873965012,2.2099165434 H,0,4.4002006604,-4.0445748525,1.2024323424 S,0,5.6091999548,-1.5781698832,0.0753823911 O,0,6.9241794627,-1.578453932,0.6262872148 O,0,5.2202603206,-1.5772588381,-1.2944040126 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(10,17) 2.368 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.084 calculate D2E/DX2 analytically ! ! R18 R(11,17) 2.368 calculate D2E/DX2 analytically ! ! R19 R(14,17) 2.4793 calculate D2E/DX2 analytically ! ! R20 R(15,17) 2.4793 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5942 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6235 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7817 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4121 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4376 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1427 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9775 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.3819 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.8138 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9775 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8138 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3819 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4121 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1427 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4376 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5942 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7817 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6235 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.1925 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 124.1539 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 91.3526 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 111.7793 calculate D2E/DX2 analytically ! ! A23 A(7,10,17) 113.3245 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 124.1539 calculate D2E/DX2 analytically ! ! A25 A(4,11,16) 121.1925 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 91.3526 calculate D2E/DX2 analytically ! ! A27 A(14,11,16) 111.7793 calculate D2E/DX2 analytically ! ! A28 A(16,11,17) 113.3245 calculate D2E/DX2 analytically ! ! A29 A(10,17,11) 73.2811 calculate D2E/DX2 analytically ! ! A30 A(10,17,14) 67.9882 calculate D2E/DX2 analytically ! ! A31 A(10,17,18) 107.109 calculate D2E/DX2 analytically ! ! A32 A(10,17,19) 113.584 calculate D2E/DX2 analytically ! ! A33 A(11,17,15) 67.9882 calculate D2E/DX2 analytically ! ! A34 A(11,17,18) 107.1089 calculate D2E/DX2 analytically ! ! A35 A(11,17,19) 113.5841 calculate D2E/DX2 analytically ! ! A36 A(14,17,15) 52.2783 calculate D2E/DX2 analytically ! ! A37 A(14,17,18) 84.4344 calculate D2E/DX2 analytically ! ! A38 A(14,17,19) 139.3006 calculate D2E/DX2 analytically ! ! A39 A(15,17,18) 84.4344 calculate D2E/DX2 analytically ! ! A40 A(15,17,19) 139.3004 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 128.5825 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4898 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.5355 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8018 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.173 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7194 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7194 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.4521 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 171.0182 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5309 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -9.9648 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 169.7355 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -169.7355 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -5.4218 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 153.7866 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) -123.9294 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 163.956 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -36.8356 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) 45.4483 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.4521 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.5309 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -171.0182 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 9.9648 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 36.8356 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -163.956 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) -45.4483 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -153.7866 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 5.4218 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 123.9294 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -178.8018 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.5355 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.173 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,11) -50.4049 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,14) -77.1658 calculate D2E/DX2 analytically ! ! D39 D(3,10,17,18) -153.6394 calculate D2E/DX2 analytically ! ! D40 D(3,10,17,19) 58.5423 calculate D2E/DX2 analytically ! ! D41 D(7,10,17,11) -175.4586 calculate D2E/DX2 analytically ! ! D42 D(7,10,17,14) 157.7804 calculate D2E/DX2 analytically ! ! D43 D(7,10,17,18) 81.3068 calculate D2E/DX2 analytically ! ! D44 D(7,10,17,19) -66.5114 calculate D2E/DX2 analytically ! ! D45 D(4,11,17,10) 50.4049 calculate D2E/DX2 analytically ! ! D46 D(4,11,17,15) 77.1658 calculate D2E/DX2 analytically ! ! D47 D(4,11,17,18) 153.6395 calculate D2E/DX2 analytically ! ! D48 D(4,11,17,19) -58.5422 calculate D2E/DX2 analytically ! ! D49 D(16,11,17,10) 175.4586 calculate D2E/DX2 analytically ! ! D50 D(16,11,17,15) -157.7804 calculate D2E/DX2 analytically ! ! D51 D(16,11,17,18) -81.3067 calculate D2E/DX2 analytically ! ! D52 D(16,11,17,19) 66.5116 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 0.945552 -0.854460 -0.000147 2 6 0 1.996688 -0.165142 0.505563 3 6 0 3.142327 -0.849120 1.091585 4 6 0 3.142432 -2.308961 1.090587 5 6 0 1.996890 -2.992301 0.503630 6 6 0 0.945656 -2.302443 -0.001137 7 1 0 4.399848 0.886519 1.205803 8 1 0 0.078770 -0.346398 -0.421628 9 1 0 2.014350 0.924606 0.506469 10 6 0 4.283505 -0.166001 1.437605 11 6 0 4.283707 -2.992389 1.435673 12 1 0 2.014708 -4.082047 0.503046 13 1 0 0.078947 -2.810053 -0.423312 14 1 0 4.976046 -2.671951 2.208423 15 1 0 4.975890 -0.487397 2.209917 16 1 0 4.400201 -4.044575 1.202432 17 16 0 5.609200 -1.578170 0.075382 18 8 0 6.924179 -1.578454 0.626287 19 8 0 5.220260 -1.577259 -1.294404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354912 0.000000 3 C 2.453106 1.457305 0.000000 4 C 2.851588 2.500189 1.459842 0.000000 5 C 2.435050 2.827160 2.500189 1.457305 0.000000 6 C 1.447983 2.435050 2.851588 2.453106 1.354912 7 H 4.051849 2.715052 2.146356 3.435908 4.616546 8 H 1.089534 2.137976 3.453683 3.940110 3.396482 9 H 2.136367 1.089891 2.181925 3.474150 3.916947 10 C 3.699059 2.469461 1.374289 2.452499 3.753517 11 C 4.216112 3.753517 2.452499 1.374288 2.469461 12 H 3.437094 3.916947 3.474150 2.181925 1.089891 13 H 2.180462 3.396482 3.940110 3.453683 2.137976 14 H 4.942260 4.249753 2.816481 2.177949 3.447364 15 H 4.611154 3.447364 2.177949 2.816482 4.249754 16 H 4.853620 4.616546 3.435908 2.146356 2.715052 17 S 4.720071 3.902813 2.765799 2.765799 3.902813 18 O 6.054797 5.127592 3.879541 3.879540 5.127591 19 O 4.524452 3.952894 3.246681 3.246682 3.952896 6 7 8 9 10 6 C 0.000000 7 H 4.853620 0.000000 8 H 2.180462 4.779155 0.000000 9 H 3.437094 2.486186 2.494651 0.000000 10 C 4.216112 1.084005 4.600988 2.684307 0.000000 11 C 3.699059 3.887449 5.303992 4.621283 2.826389 12 H 2.136367 5.556024 4.307894 5.006654 4.621283 13 H 1.089534 5.915137 2.463655 4.307894 5.303992 14 H 4.611154 3.741652 6.025668 4.960193 2.711745 15 H 4.942261 1.796584 5.561177 3.696783 1.085890 16 H 4.051849 4.931095 5.915137 5.556024 3.887449 17 S 4.720071 2.969019 5.687700 4.401440 2.367982 18 O 6.054797 3.575497 7.033897 5.512358 3.102647 19 O 4.524453 3.604763 5.358328 4.447509 3.214504 11 12 13 14 15 11 C 0.000000 12 H 2.684307 0.000000 13 H 4.600988 2.494651 0.000000 14 H 1.085890 3.696783 5.561177 0.000000 15 H 2.711745 4.960193 6.025669 2.184555 0.000000 16 H 1.084005 2.486186 4.779155 1.796584 3.741652 17 S 2.367982 4.401439 5.687700 2.479335 2.479335 18 O 3.102646 5.512357 7.033897 2.737538 2.737539 19 O 3.214506 4.447511 5.358329 3.678015 3.678013 16 17 18 19 16 H 0.000000 17 S 2.969019 0.000000 18 O 3.575495 1.425716 0.000000 19 O 3.604766 1.423935 2.567566 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 -2.852832 -0.723992 0.446441 2 6 0 -1.801643 -1.413580 -0.058789 3 6 0 -0.656047 -0.729920 -0.645269 4 6 0 -0.656047 0.729922 -0.645267 5 6 0 -1.801643 1.413580 -0.058786 6 6 0 -2.852832 0.723991 0.446443 7 1 0 0.601598 -2.465547 -0.758291 8 1 0 -3.719581 -1.231828 0.868261 9 1 0 -1.783903 -2.503327 -0.058952 10 6 0 0.485183 -1.413194 -0.990813 11 6 0 0.485183 1.413196 -0.990810 12 1 0 -1.783903 2.503327 -0.058947 13 1 0 -3.719581 1.231827 0.868264 14 1 0 1.177551 1.092279 -1.763336 15 1 0 1.177551 -1.092276 -1.763338 16 1 0 0.601599 2.465548 -0.758287 17 16 0 1.810765 0.000000 0.370457 18 8 0 3.125749 0.000002 -0.180437 19 8 0 1.421814 -0.000004 1.740240 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053071 0.7011250 0.6546399 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 337.7123216727 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: "chk.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) = 0.400173775671E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-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 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=5.98D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125513 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172169 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948796 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948797 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172168 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125513 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834115 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412640 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412639 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824297 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834115 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659563 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672885 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643918 Mulliken charges: 1 1 C -0.125513 2 C -0.172169 3 C 0.051204 4 C 0.051203 5 C -0.172168 6 C -0.125513 7 H 0.165885 8 H 0.150227 9 H 0.155486 10 C -0.412640 11 C -0.412639 12 H 0.155486 13 H 0.150227 14 H 0.175703 15 H 0.175703 16 H 0.165885 17 S 1.340437 18 O -0.672885 19 O -0.643918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024714 2 C -0.016683 3 C 0.051204 4 C 0.051203 5 C -0.016683 6 C 0.024714 10 C -0.071052 11 C -0.071051 17 S 1.340437 18 O -0.672885 19 O -0.643918 APT charges: 1 1 C -0.161559 2 C -0.166452 3 C -0.082014 4 C -0.082015 5 C -0.166452 6 C -0.161560 7 H 0.220277 8 H 0.190464 9 H 0.179004 10 C -0.264624 11 C -0.264623 12 H 0.179004 13 H 0.190464 14 H 0.123254 15 H 0.123254 16 H 0.220277 17 S 1.671584 18 O -0.955880 19 O -0.792396 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028904 2 C 0.012552 3 C -0.082014 4 C -0.082015 5 C 0.012552 6 C 0.028904 10 C 0.078907 11 C 0.078908 17 S 1.671584 18 O -0.955880 19 O -0.792396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2222 Y= 0.0000 Z= -1.9530 Tot= 3.7679 N-N= 3.377123216727D+02 E-N=-6.035235282829D+02 KE=-3.434126395184D+01 Exact polarizability: 160.787 0.000 107.372 -19.753 0.000 61.762 Approx polarizability: 131.072 0.000 83.336 -27.277 0.000 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.7264 -1.4730 -1.2953 -0.2055 -0.0181 0.8280 Low frequencies --- 1.5457 73.6364 77.7551 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2126509 77.6502693 29.4630431 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.7264 73.6364 77.7551 Red. masses -- 5.9712 7.6308 6.2040 Frc consts -- 0.8335 0.0244 0.0221 IR Inten -- 10.2175 3.4692 1.5951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 2 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 3 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 4 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 5 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 6 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.07 0.04 -0.13 7 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 8 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 9 1 0.02 0.02 -0.02 0.09 0.00 -0.01 0.20 0.05 0.39 10 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 11 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 12 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 -0.20 0.05 -0.39 13 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 14 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.05 15 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 16 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 -0.10 0.08 -0.10 17 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 18 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 19 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 4 5 6 A A A Frequencies -- 97.9759 149.9380 165.3756 Red. masses -- 6.5296 10.1519 4.0960 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4858 4.9923 16.4834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 -0.06 0.18 0.00 0.10 0.04 0.01 0.10 2 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 0.03 0.00 0.11 3 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 -0.03 -0.02 -0.05 4 6 0.05 -0.10 0.01 0.04 0.00 -0.17 0.03 -0.02 0.05 5 6 0.15 -0.01 0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 6 6 0.08 0.08 0.06 0.18 0.00 0.10 -0.04 0.01 -0.10 7 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 -0.14 -0.08 -0.40 8 1 -0.16 0.14 -0.13 0.25 0.00 0.25 0.10 0.02 0.25 9 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 0.08 0.00 0.23 10 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 -0.12 -0.05 -0.25 11 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 0.12 -0.05 0.25 12 1 0.28 -0.01 0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 13 1 0.16 0.14 0.13 0.25 0.00 0.25 -0.10 0.02 -0.25 14 1 0.01 -0.22 -0.10 0.17 0.00 0.03 0.11 0.07 0.19 15 1 -0.01 -0.22 0.10 0.17 0.00 0.03 -0.11 0.07 -0.19 16 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 0.14 -0.08 0.40 17 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 -0.08 0.00 18 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 0.11 0.00 19 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 0.15 0.00 7 8 9 A A A Frequencies -- 227.6314 241.4539 287.6738 Red. masses -- 5.2895 13.2221 3.8462 Frc consts -- 0.1615 0.4542 0.1875 IR Inten -- 5.2488 83.8474 24.9287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.15 0.01 -0.02 -0.06 0.03 0.00 0.05 2 6 0.14 -0.01 0.18 0.06 0.04 -0.04 -0.04 0.01 -0.11 3 6 0.13 -0.01 0.15 0.04 0.11 0.03 0.03 -0.01 -0.01 4 6 0.13 0.01 0.15 -0.04 0.11 -0.03 0.03 0.01 -0.01 5 6 0.14 0.01 0.18 -0.06 0.04 0.04 -0.04 -0.01 -0.11 6 6 -0.01 0.00 -0.15 -0.01 -0.02 0.06 0.03 0.00 0.05 7 1 0.02 -0.07 -0.11 0.17 0.17 0.30 -0.11 -0.11 0.33 8 1 -0.09 0.00 -0.32 -0.01 -0.07 -0.15 0.06 0.00 0.11 9 1 0.24 0.00 0.37 0.09 0.04 -0.10 -0.12 0.01 -0.26 10 6 0.04 -0.05 -0.03 0.15 0.15 0.19 0.01 -0.13 0.18 11 6 0.04 0.05 -0.03 -0.15 0.15 -0.19 0.01 0.13 0.18 12 1 0.24 0.00 0.37 -0.09 0.04 0.10 -0.12 -0.01 -0.26 13 1 -0.09 0.00 -0.32 0.01 -0.07 0.15 0.06 0.00 0.11 14 1 0.02 0.01 -0.03 0.02 0.05 0.03 0.15 0.28 0.25 15 1 0.02 -0.01 -0.03 -0.02 0.05 -0.03 0.15 -0.28 0.25 16 1 0.02 0.07 -0.11 -0.17 0.17 -0.30 -0.11 0.11 0.33 17 16 -0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 0.02 18 8 -0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 -0.17 19 8 -0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 -0.08 10 11 12 A A A Frequencies -- 366.2199 410.2165 442.5119 Red. masses -- 3.6331 2.5421 2.6364 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4921 0.5063 0.9946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.06 -0.08 0.09 0.07 0.07 0.14 2 6 -0.06 -0.02 -0.03 0.03 0.02 -0.08 -0.08 -0.01 -0.10 3 6 -0.05 0.00 0.04 -0.03 0.14 -0.06 -0.01 -0.10 -0.08 4 6 -0.05 0.00 0.04 0.03 0.14 0.06 0.01 -0.10 0.08 5 6 -0.06 0.02 -0.03 -0.03 0.02 0.08 0.08 -0.01 0.10 6 6 -0.03 0.00 0.03 -0.06 -0.08 -0.09 -0.07 0.07 -0.14 7 1 0.27 0.21 -0.21 -0.35 -0.06 0.18 0.21 0.03 -0.03 8 1 -0.03 0.00 0.04 0.19 -0.14 0.29 0.22 0.10 0.49 9 1 -0.10 -0.02 -0.13 0.12 0.02 -0.15 -0.20 -0.01 -0.14 10 6 0.07 0.22 -0.04 -0.11 -0.04 0.07 0.11 0.03 0.02 11 6 0.07 -0.22 -0.04 0.11 -0.04 -0.07 -0.11 0.03 -0.02 12 1 -0.10 0.02 -0.13 -0.12 0.02 0.15 0.20 -0.01 0.14 13 1 -0.03 0.00 0.04 -0.19 -0.14 -0.29 -0.22 0.10 -0.49 14 1 -0.05 -0.46 -0.06 -0.06 -0.26 -0.14 -0.10 0.13 -0.04 15 1 -0.05 0.46 -0.06 0.06 -0.26 0.14 0.10 0.13 0.04 16 1 0.27 -0.21 -0.21 0.35 -0.06 -0.18 -0.21 0.03 0.03 17 16 0.11 0.00 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2750 486.3406 558.3652 Red. masses -- 2.9832 4.8321 6.7788 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1068 0.3611 1.1513 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 0.14 0.13 -0.10 -0.25 0.02 0.12 2 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 -0.05 0.35 0.01 3 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 0.16 0.02 -0.05 4 6 0.10 0.01 0.23 -0.18 -0.02 0.09 0.16 -0.02 -0.05 5 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 -0.05 -0.35 0.01 6 6 0.04 0.00 0.03 -0.14 0.13 0.10 -0.25 -0.02 0.12 7 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 -0.10 8 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 -0.14 -0.20 0.05 9 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 -0.06 0.33 -0.03 10 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 0.14 -0.05 -0.08 11 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 0.14 0.05 -0.08 12 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 -0.06 -0.33 -0.03 13 1 -0.01 -0.01 -0.06 -0.17 -0.02 0.19 -0.14 0.20 0.05 14 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 0.15 0.06 -0.08 15 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 0.15 -0.06 -0.08 16 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 -0.10 17 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 708.2477 729.4384 741.3270 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0286 3.3454 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 0.01 0.00 2 6 0.00 0.02 -0.04 0.02 0.01 0.02 0.01 0.00 -0.01 3 6 0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 5 6 0.00 0.02 0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 6 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 0.01 0.00 7 1 0.02 -0.06 -0.17 0.19 0.10 0.38 0.22 0.13 0.45 8 1 0.06 -0.03 0.07 -0.09 0.00 -0.21 0.02 -0.01 -0.01 9 1 -0.20 0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 10 6 -0.02 -0.04 -0.03 -0.02 -0.02 -0.05 -0.02 -0.01 -0.04 11 6 0.02 -0.04 0.03 -0.02 0.02 -0.05 0.02 -0.01 0.04 12 1 0.20 0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 13 1 -0.06 -0.03 -0.07 -0.09 0.00 -0.21 -0.02 -0.01 0.01 14 1 0.16 0.06 0.12 -0.27 0.15 -0.32 0.28 -0.17 0.34 15 1 -0.16 0.06 -0.12 -0.27 -0.15 -0.32 -0.28 -0.17 -0.34 16 1 -0.02 -0.06 0.17 0.19 -0.10 0.38 -0.22 0.13 -0.45 17 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0155 820.6285 859.5283 Red. masses -- 1.2593 5.6165 2.7380 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9827 2.3846 6.3433 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.27 0.16 -0.13 0.05 0.03 -0.03 2 6 0.03 0.00 0.06 0.06 -0.22 -0.03 0.09 0.14 -0.05 3 6 -0.02 0.00 -0.05 -0.11 -0.01 0.05 -0.03 0.13 0.05 4 6 -0.02 0.00 -0.05 0.11 -0.01 -0.05 -0.03 -0.13 0.05 5 6 0.03 0.00 0.06 -0.06 -0.22 0.03 0.09 -0.14 -0.05 6 6 0.02 0.00 0.05 -0.27 0.16 0.13 0.05 -0.03 -0.03 7 1 -0.13 -0.02 -0.11 -0.06 0.03 -0.09 -0.53 0.03 -0.04 8 1 -0.24 0.00 -0.49 0.29 0.05 -0.14 0.14 -0.10 0.00 9 1 -0.12 0.00 -0.26 -0.06 -0.20 0.09 0.20 0.14 -0.09 10 6 0.00 0.03 0.02 -0.14 0.05 0.08 -0.10 0.10 0.03 11 6 0.00 -0.03 0.02 0.14 0.05 -0.08 -0.10 -0.10 0.03 12 1 -0.12 0.00 -0.26 0.06 -0.20 -0.09 0.20 -0.14 -0.09 13 1 -0.24 0.00 -0.49 -0.29 0.05 0.14 0.14 0.10 0.00 14 1 0.20 -0.04 0.20 0.22 0.25 -0.07 -0.13 0.14 -0.07 15 1 0.20 0.04 0.20 -0.22 0.25 0.07 -0.13 -0.14 -0.07 16 1 -0.13 0.02 -0.11 0.06 0.03 0.09 -0.53 -0.03 -0.04 17 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 8 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 22 23 24 A A A Frequencies -- 894.3093 944.5305 955.8833 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1305 5.6570 7.1871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.06 -0.04 -0.02 -0.02 -0.02 0.02 -0.03 2 6 -0.03 0.03 -0.10 -0.02 -0.06 0.05 -0.04 -0.09 0.00 3 6 0.03 0.00 0.06 0.02 0.01 0.01 0.04 0.02 0.05 4 6 -0.03 0.00 -0.06 0.02 -0.01 0.01 -0.04 0.02 -0.05 5 6 0.03 0.03 0.10 -0.02 0.06 0.05 0.04 -0.09 0.00 6 6 0.03 -0.01 0.06 -0.04 0.02 -0.02 0.02 0.02 0.03 7 1 0.11 -0.02 -0.06 -0.31 0.05 0.20 -0.33 0.06 0.21 8 1 0.16 -0.03 0.31 0.04 0.04 0.22 0.03 0.14 0.20 9 1 0.27 0.03 0.48 -0.13 -0.06 -0.15 -0.05 -0.08 0.11 10 6 -0.01 -0.03 0.01 0.05 0.07 -0.07 0.04 0.07 -0.07 11 6 0.01 -0.03 -0.01 0.05 -0.07 -0.07 -0.04 0.07 0.07 12 1 -0.27 0.03 -0.48 -0.13 0.06 -0.15 0.05 -0.08 -0.11 13 1 -0.16 -0.03 -0.31 0.04 -0.04 0.22 -0.03 0.14 -0.20 14 1 0.14 0.08 0.08 0.30 0.39 0.01 -0.30 -0.39 -0.01 15 1 -0.14 0.08 -0.08 0.30 -0.39 0.01 0.30 -0.39 0.01 16 1 -0.11 -0.02 0.06 -0.31 -0.05 0.20 0.33 0.06 -0.21 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6640 976.2016 985.6468 Red. masses -- 1.6690 2.9037 1.6946 Frc consts -- 0.8999 1.6304 0.9700 IR Inten -- 21.3480 194.9031 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 -0.06 0.00 -0.13 2 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 0.05 0.01 0.08 3 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.03 4 6 0.01 0.00 0.01 -0.03 0.02 -0.05 0.01 0.00 0.03 5 6 -0.06 0.04 -0.08 0.04 0.00 0.07 -0.05 0.01 -0.08 6 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 0.06 0.00 0.13 7 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 0.06 0.00 -0.02 8 1 -0.19 0.03 -0.32 0.08 0.01 0.17 0.26 -0.03 0.51 9 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 -0.15 0.01 -0.33 10 6 0.04 0.00 -0.02 0.03 -0.05 0.06 -0.01 -0.01 0.01 11 6 0.04 0.00 -0.02 0.03 0.05 0.06 0.01 -0.01 -0.01 12 1 0.17 0.03 0.43 -0.19 0.01 -0.30 0.15 0.01 0.33 13 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 -0.26 -0.03 -0.51 14 1 -0.03 0.21 -0.16 -0.25 -0.06 -0.17 0.02 0.07 -0.03 15 1 -0.03 -0.21 -0.16 -0.25 0.06 -0.17 -0.02 0.07 0.03 16 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 -0.06 0.00 0.02 17 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 18 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 19 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1331 1049.1256 1103.5134 Red. masses -- 1.7313 1.1966 1.8017 Frc consts -- 1.0719 0.7760 1.2927 IR Inten -- 38.3769 2.1921 3.3101 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.15 -0.03 2 6 0.01 0.03 -0.02 0.00 0.01 -0.01 -0.02 0.06 0.01 3 6 0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 0.01 4 6 0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 0.01 5 6 0.01 -0.03 -0.02 0.00 0.01 0.01 -0.02 -0.06 0.01 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.15 -0.03 7 1 0.25 0.15 0.35 0.29 0.11 0.31 -0.04 0.01 0.03 8 1 0.02 -0.05 -0.03 0.01 -0.03 -0.02 -0.02 0.31 0.01 9 1 0.09 0.03 0.05 0.03 0.01 0.01 -0.53 0.06 0.27 10 6 -0.07 0.02 -0.04 -0.06 -0.02 -0.06 0.00 0.01 -0.01 11 6 -0.07 -0.02 -0.04 0.06 -0.02 0.06 0.00 -0.01 -0.01 12 1 0.09 -0.03 0.05 -0.03 0.01 -0.01 -0.53 -0.06 0.27 13 1 0.02 0.05 -0.03 -0.01 -0.03 0.02 -0.02 -0.31 0.01 14 1 0.30 -0.19 0.35 -0.32 0.22 -0.38 0.05 0.03 0.02 15 1 0.30 0.19 0.35 0.32 0.22 0.38 0.05 -0.03 0.02 16 1 0.25 -0.15 0.35 -0.29 0.11 -0.31 -0.04 -0.01 0.03 17 16 -0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0153 1193.3601 1223.1895 Red. masses -- 1.3488 1.0583 17.7480 Frc consts -- 1.0786 0.8880 15.6454 IR Inten -- 11.2416 1.5607 220.8434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.07 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 3 6 0.04 0.07 -0.03 0.02 0.04 -0.01 0.00 0.00 0.01 4 6 -0.04 0.07 0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 5 6 0.00 -0.07 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 -0.02 -0.02 8 1 -0.24 0.51 0.11 -0.26 0.57 0.13 0.01 -0.02 0.01 9 1 0.30 -0.06 -0.15 0.26 0.02 -0.13 0.00 -0.01 0.02 10 6 0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 11 6 -0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 0.01 -0.01 12 1 -0.30 -0.06 0.15 0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 0.24 0.51 -0.11 -0.26 -0.57 0.13 0.01 0.02 0.01 14 1 0.03 0.05 0.01 -0.01 -0.04 0.01 -0.13 0.13 -0.19 15 1 -0.03 0.05 -0.01 -0.01 0.04 0.01 -0.13 -0.13 -0.19 16 1 -0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 34 35 36 A A A Frequencies -- 1268.8136 1304.7030 1314.1171 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4130 56.0358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 0.05 -0.01 2 6 -0.01 0.03 0.00 0.04 0.03 -0.02 -0.01 0.02 0.00 3 6 -0.05 -0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 0.03 4 6 0.05 -0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 0.03 5 6 0.01 0.03 0.00 -0.04 0.03 0.02 -0.01 -0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 -0.01 7 1 -0.07 0.01 0.00 -0.43 0.01 0.28 0.38 -0.01 -0.26 8 1 0.05 -0.07 -0.02 -0.10 0.20 0.05 0.05 -0.03 -0.02 9 1 0.61 0.04 -0.29 0.00 0.02 0.00 0.18 0.02 -0.09 10 6 0.00 0.03 -0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 11 6 0.00 0.03 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 12 1 -0.61 0.04 0.29 0.00 0.02 0.00 0.18 -0.02 -0.09 13 1 -0.05 -0.07 0.02 0.10 0.20 -0.05 0.05 0.03 -0.02 14 1 -0.05 -0.12 0.00 0.15 0.39 -0.02 0.19 0.45 0.00 15 1 0.05 -0.12 0.00 -0.15 0.39 0.02 0.19 -0.45 0.00 16 1 0.07 0.01 0.00 0.43 0.01 -0.28 0.38 0.01 -0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7705 1381.9420 1449.3228 Red. masses -- 2.0054 1.9509 6.6478 Frc consts -- 2.1686 2.1952 8.2273 IR Inten -- 0.1101 1.9068 28.9051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.02 0.02 0.15 -0.01 0.03 0.17 -0.02 2 6 -0.10 -0.08 0.05 -0.06 0.00 0.03 -0.19 -0.11 0.10 3 6 0.06 0.08 -0.04 -0.05 -0.07 0.02 0.17 0.36 -0.08 4 6 -0.06 0.08 0.04 -0.05 0.07 0.02 0.17 -0.36 -0.08 5 6 0.10 -0.08 -0.05 -0.06 0.00 0.03 -0.19 0.11 0.10 6 6 0.04 0.07 -0.02 0.02 -0.15 -0.01 0.03 -0.17 -0.02 7 1 -0.17 -0.04 0.14 -0.26 -0.04 0.17 0.26 0.03 -0.10 8 1 0.20 -0.45 -0.10 0.13 -0.14 -0.06 0.22 -0.31 -0.11 9 1 0.19 -0.05 -0.09 0.47 0.02 -0.23 -0.02 -0.04 0.00 10 6 0.06 -0.06 -0.01 0.07 -0.04 -0.03 -0.04 -0.02 0.02 11 6 -0.06 -0.06 0.01 0.07 0.04 -0.03 -0.04 0.02 0.02 12 1 -0.19 -0.05 0.09 0.47 -0.02 -0.23 -0.02 0.04 0.00 13 1 -0.20 -0.45 0.10 0.13 0.14 -0.06 0.22 0.31 -0.11 14 1 0.10 0.31 0.02 -0.01 -0.21 0.01 -0.02 -0.07 0.02 15 1 -0.10 0.31 -0.02 -0.01 0.21 0.01 -0.02 0.07 0.02 16 1 0.17 -0.04 -0.14 -0.26 0.04 0.17 0.26 -0.03 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.3875 1640.6092 1651.9992 Red. masses -- 7.0141 9.5786 9.8628 Frc consts -- 9.7042 15.1902 15.8588 IR Inten -- 73.3725 3.5661 2.3323 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.04 -0.08 0.05 0.04 -0.28 0.32 0.14 2 6 -0.16 0.05 0.07 0.00 -0.05 -0.01 0.29 -0.21 -0.14 3 6 0.28 -0.26 -0.09 0.43 -0.17 -0.16 0.14 -0.06 -0.05 4 6 0.28 0.26 -0.09 -0.43 -0.17 0.16 0.14 0.06 -0.05 5 6 -0.16 -0.05 0.07 0.00 -0.05 0.01 0.29 0.21 -0.14 6 6 0.08 0.02 -0.04 0.08 0.05 -0.04 -0.28 -0.32 0.14 7 1 -0.09 0.12 -0.06 0.06 0.17 -0.06 0.01 0.06 -0.03 8 1 0.10 -0.08 -0.04 0.00 -0.12 0.01 -0.19 0.04 0.10 9 1 0.24 0.04 -0.09 0.09 -0.03 -0.03 0.04 -0.18 -0.01 10 6 -0.17 0.19 0.11 -0.31 0.19 0.11 -0.13 0.07 0.05 11 6 -0.17 -0.19 0.11 0.31 0.19 -0.11 -0.13 -0.07 0.05 12 1 0.24 -0.04 -0.09 -0.09 -0.03 0.03 0.04 0.18 -0.01 13 1 0.10 0.08 -0.04 0.00 -0.12 -0.01 -0.19 -0.04 0.10 14 1 -0.24 0.21 -0.14 0.18 -0.11 -0.07 -0.08 0.04 0.04 15 1 -0.24 -0.21 -0.14 -0.18 -0.11 0.07 -0.08 -0.04 0.04 16 1 -0.09 -0.12 -0.06 -0.06 0.17 0.06 0.01 -0.06 -0.03 17 16 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2791 2698.7280 2702.1291 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4877 17.2386 90.0470 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.00 0.07 -0.36 0.07 0.07 -0.38 0.07 8 1 0.03 0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.08 0.17 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 10 6 -0.01 0.02 0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 11 6 0.01 0.02 -0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 12 1 -0.08 0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.03 0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.02 0.39 -0.15 -0.42 -0.38 0.14 0.42 15 1 -0.01 0.00 -0.02 -0.39 -0.15 0.42 -0.38 -0.14 0.42 16 1 -0.01 0.02 0.00 -0.07 -0.36 -0.07 0.07 0.38 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0354 2748.4196 2753.7105 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4763 53.1486 58.9309 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 7 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 8 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 14 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 15 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 16 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0135 2761.6557 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1067 249.3878 21.1335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.01 2 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 6 6 0.01 -0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 7 1 -0.07 0.56 -0.12 0.03 -0.23 0.05 -0.06 0.52 -0.12 8 1 0.10 0.06 -0.05 0.43 0.25 -0.21 0.16 0.09 -0.08 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 11 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 0.02 0.03 -0.01 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 0.16 -0.09 -0.08 14 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 -0.23 0.11 0.26 15 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 -0.23 -0.11 0.26 16 1 0.07 0.56 0.12 0.03 0.23 0.05 -0.06 -0.52 -0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.982482574.064662756.84564 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00000 Z 0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00531 0.70113 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.8 (Joules/Mol) 82.55398 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.87 140.97 215.73 237.94 (Kelvin) 327.51 347.40 413.90 526.91 590.21 636.68 646.41 699.73 803.36 1019.01 1049.50 1066.60 1169.75 1180.70 1236.67 1286.71 1358.97 1375.30 1376.42 1404.53 1418.12 1474.94 1509.46 1587.71 1676.20 1716.98 1759.89 1825.54 1877.17 1890.72 1949.21 1988.30 2085.25 2204.76 2360.47 2376.86 2488.04 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095061 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188491D-43 -43.724710 -100.679865 Total V=0 0.613345D+17 16.787705 38.655119 Vib (Bot) 0.243387D-57 -57.613703 -132.660455 Vib (Bot) 1 0.279941D+01 0.447067 1.029409 Vib (Bot) 2 0.264953D+01 0.423168 0.974381 Vib (Bot) 3 0.209549D+01 0.321285 0.739786 Vib (Bot) 4 0.135238D+01 0.131098 0.301863 Vib (Bot) 5 0.122041D+01 0.086506 0.199188 Vib (Bot) 6 0.866144D+00 -0.062410 -0.143704 Vib (Bot) 7 0.811545D+00 -0.090688 -0.208816 Vib (Bot) 8 0.665598D+00 -0.176788 -0.407069 Vib (Bot) 9 0.498409D+00 -0.302414 -0.696334 Vib (Bot) 10 0.431220D+00 -0.365301 -0.841137 Vib (Bot) 11 0.389877D+00 -0.409073 -0.941925 Vib (Bot) 12 0.381922D+00 -0.418025 -0.962538 Vib (Bot) 13 0.342013D+00 -0.465958 -1.072908 Vib (Bot) 14 0.278796D+00 -0.554714 -1.277276 Vib (V=0) 0.791975D+03 2.898711 6.674530 Vib (V=0) 1 0.334371D+01 0.524229 1.207082 Vib (V=0) 2 0.319629D+01 0.504646 1.161991 Vib (V=0) 3 0.265431D+01 0.423952 0.976186 Vib (V=0) 4 0.194185D+01 0.288215 0.663639 Vib (V=0) 5 0.181886D+01 0.259800 0.598212 Vib (V=0) 6 0.150010D+01 0.176121 0.405534 Vib (V=0) 7 0.145321D+01 0.162328 0.373773 Vib (V=0) 8 0.133248D+01 0.124660 0.287041 Vib (V=0) 9 0.120598D+01 0.081341 0.187295 Vib (V=0) 10 0.116027D+01 0.064557 0.148649 Vib (V=0) 11 0.113404D+01 0.054627 0.125784 Vib (V=0) 12 0.112918D+01 0.052762 0.121490 Vib (V=0) 13 0.110578D+01 0.043670 0.100553 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904648D+06 5.956479 13.715301 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000003 0.000000005 0.000000000 2 6 -0.000000009 -0.000000001 -0.000000001 3 6 0.000000021 0.000000045 0.000000002 4 6 -0.000000011 -0.000000014 -0.000000011 5 6 -0.000000010 0.000000001 -0.000000002 6 6 0.000000002 -0.000000003 0.000000000 7 1 0.000000003 0.000000001 0.000000002 8 1 0.000000002 -0.000000001 0.000000000 9 1 -0.000000001 -0.000000001 0.000000000 10 6 -0.000000020 -0.000000023 0.000000048 11 6 -0.000000020 -0.000000010 0.000000043 12 1 0.000000000 0.000000001 0.000000002 13 1 0.000000000 0.000000001 0.000000000 14 1 0.000000012 -0.000000020 -0.000000018 15 1 -0.000000022 0.000000021 -0.000000023 16 1 0.000000004 -0.000000005 -0.000000004 17 16 0.000000031 0.000000016 -0.000000037 18 8 0.000000011 0.000000009 0.000000009 19 8 0.000000002 -0.000000021 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000048 RMS 0.000000016 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000033 RMS 0.000000009 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 --- -0.04103 0.00610 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04570 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35678 0.38932 0.42781 Eigenvalues --- 0.49748 0.52278 0.55778 0.59524 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R18 R15 D21 D27 D18 1 0.52913 0.52913 0.29143 -0.29143 0.24289 D30 R19 R20 A29 R7 1 -0.24289 0.11450 0.11450 -0.10810 -0.09884 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R7 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R15 4.47484 0.00000 0.00000 0.00000 0.00000 4.47484 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.47484 0.00000 0.00000 0.00000 0.00000 4.47484 R19 4.68527 0.00000 0.00000 0.00000 0.00000 4.68526 R20 4.68526 0.00000 0.00000 0.00000 0.00000 4.68526 R21 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R22 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A10 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A21 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97789 0.00000 0.00000 0.00000 0.00000 1.97789 A24 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A25 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A26 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97789 0.00000 0.00000 0.00000 0.00000 1.97789 A29 1.27900 0.00000 0.00000 0.00000 0.00000 1.27900 A30 1.18662 0.00000 0.00000 0.00000 0.00000 1.18662 A31 1.86940 0.00000 0.00000 0.00000 0.00000 1.86940 A32 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A33 1.18662 0.00000 0.00000 0.00000 0.00000 1.18662 A34 1.86940 0.00000 0.00000 0.00000 0.00000 1.86940 A35 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A36 0.91243 0.00000 0.00000 0.00000 0.00000 0.91243 A37 1.47366 0.00000 0.00000 0.00000 0.00000 1.47366 A38 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A39 1.47366 0.00000 0.00000 0.00000 0.00000 1.47366 A40 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A41 2.24419 0.00000 0.00000 0.00000 0.00000 2.24419 D1 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D2 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D3 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D4 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D7 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D10 2.98483 0.00000 0.00000 0.00000 0.00000 2.98483 D11 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D12 -0.17392 0.00000 0.00000 0.00000 0.00000 -0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.96244 0.00000 0.00000 0.00000 0.00000 2.96244 D15 -2.96244 0.00000 0.00000 0.00000 0.00000 -2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.09463 0.00000 0.00000 0.00000 0.00000 -0.09463 D18 2.68408 0.00000 0.00000 0.00000 0.00000 2.68408 D19 -2.16298 0.00000 0.00000 0.00000 0.00000 -2.16298 D20 2.86157 0.00000 0.00000 0.00000 0.00000 2.86157 D21 -0.64290 0.00000 0.00000 0.00000 0.00000 -0.64290 D22 0.79322 0.00000 0.00000 0.00000 0.00000 0.79322 D23 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D24 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D25 -2.98483 0.00000 0.00000 0.00000 0.00000 -2.98483 D26 0.17392 0.00000 0.00000 0.00000 0.00000 0.17392 D27 0.64290 0.00000 0.00000 0.00000 0.00000 0.64290 D28 -2.86157 0.00000 0.00000 0.00000 0.00000 -2.86157 D29 -0.79322 0.00000 0.00000 0.00000 0.00000 -0.79322 D30 -2.68408 0.00000 0.00000 0.00000 0.00000 -2.68408 D31 0.09463 0.00000 0.00000 0.00000 0.00000 0.09463 D32 2.16298 0.00000 0.00000 0.00000 0.00000 2.16298 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D35 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 -0.87973 0.00000 0.00000 0.00000 0.00000 -0.87973 D38 -1.34680 0.00000 0.00000 0.00000 0.00000 -1.34680 D39 -2.68151 0.00000 0.00000 0.00000 0.00000 -2.68151 D40 1.02176 0.00000 0.00000 0.00000 0.00000 1.02176 D41 -3.06233 0.00000 0.00000 0.00000 0.00000 -3.06233 D42 2.75379 0.00000 0.00000 0.00000 0.00000 2.75379 D43 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 D44 -1.16084 0.00000 0.00000 0.00000 0.00000 -1.16084 D45 0.87973 0.00000 0.00000 0.00000 0.00000 0.87973 D46 1.34680 0.00000 0.00000 0.00000 0.00000 1.34680 D47 2.68152 0.00000 0.00000 0.00000 0.00000 2.68151 D48 -1.02175 0.00000 0.00000 0.00000 0.00000 -1.02176 D49 3.06233 0.00000 0.00000 0.00000 0.00000 3.06233 D50 -2.75379 0.00000 0.00000 0.00000 0.00000 -2.75379 D51 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D52 1.16085 0.00000 0.00000 0.00000 0.00000 1.16084 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-6.748875D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,15) 1.0859 -DE/DX = 0.0 ! ! R15 R(10,17) 2.368 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(11,16) 1.084 -DE/DX = 0.0 ! ! R18 R(11,17) 2.368 -DE/DX = 0.0 ! ! R19 R(14,17) 2.4793 -DE/DX = 0.0 ! ! R20 R(15,17) 2.4793 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4257 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4121 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1427 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9775 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3819 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8138 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9775 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8138 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3819 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4121 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1427 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7817 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6235 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1925 -DE/DX = 0.0 ! ! A20 A(3,10,15) 124.1539 -DE/DX = 0.0 ! ! A21 A(3,10,17) 91.3526 -DE/DX = 0.0 ! ! A22 A(7,10,15) 111.7793 -DE/DX = 0.0 ! ! A23 A(7,10,17) 113.3245 -DE/DX = 0.0 ! ! A24 A(4,11,14) 124.1539 -DE/DX = 0.0 ! ! A25 A(4,11,16) 121.1925 -DE/DX = 0.0 ! ! A26 A(4,11,17) 91.3526 -DE/DX = 0.0 ! ! A27 A(14,11,16) 111.7793 -DE/DX = 0.0 ! ! A28 A(16,11,17) 113.3245 -DE/DX = 0.0 ! ! A29 A(10,17,11) 73.2811 -DE/DX = 0.0 ! ! A30 A(10,17,14) 67.9882 -DE/DX = 0.0 ! ! A31 A(10,17,18) 107.109 -DE/DX = 0.0 ! ! A32 A(10,17,19) 113.584 -DE/DX = 0.0 ! ! A33 A(11,17,15) 67.9882 -DE/DX = 0.0 ! ! A34 A(11,17,18) 107.1089 -DE/DX = 0.0 ! ! A35 A(11,17,19) 113.5841 -DE/DX = 0.0 ! ! A36 A(14,17,15) 52.2783 -DE/DX = 0.0 ! ! A37 A(14,17,18) 84.4344 -DE/DX = 0.0 ! ! A38 A(14,17,19) 139.3006 -DE/DX = 0.0 ! ! A39 A(15,17,18) 84.4344 -DE/DX = 0.0 ! ! A40 A(15,17,19) 139.3004 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5825 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.5355 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8018 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.173 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7194 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7194 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 171.0182 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5309 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -9.9648 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 169.7355 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -169.7355 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.4218 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 153.7866 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) -123.9294 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 163.956 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -36.8356 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) 45.4483 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5309 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -171.0182 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 9.9648 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 36.8356 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -163.956 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -45.4483 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -153.7866 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 5.4218 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 123.9294 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.8018 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.5355 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.173 -DE/DX = 0.0 ! ! D37 D(3,10,17,11) -50.4049 -DE/DX = 0.0 ! ! D38 D(3,10,17,14) -77.1658 -DE/DX = 0.0 ! ! D39 D(3,10,17,18) -153.6394 -DE/DX = 0.0 ! ! D40 D(3,10,17,19) 58.5423 -DE/DX = 0.0 ! ! D41 D(7,10,17,11) -175.4586 -DE/DX = 0.0 ! ! D42 D(7,10,17,14) 157.7804 -DE/DX = 0.0 ! ! D43 D(7,10,17,18) 81.3068 -DE/DX = 0.0 ! ! D44 D(7,10,17,19) -66.5114 -DE/DX = 0.0 ! ! D45 D(4,11,17,10) 50.4049 -DE/DX = 0.0 ! ! D46 D(4,11,17,15) 77.1658 -DE/DX = 0.0 ! ! D47 D(4,11,17,18) 153.6395 -DE/DX = 0.0 ! ! D48 D(4,11,17,19) -58.5422 -DE/DX = 0.0 ! ! D49 D(16,11,17,10) 175.4586 -DE/DX = 0.0 ! ! D50 D(16,11,17,15) -157.7804 -DE/DX = 0.0 ! ! D51 D(16,11,17,18) -81.3067 -DE/DX = 0.0 ! ! 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