Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9520. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\che .chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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 -0.80495 1.59443 0. C -0.80494 3.01416 0.00004 C 0.39986 3.71316 -0.00008 C 1.60896 3.00199 -0.00024 C 1.60894 1.60652 -0.00028 C 0.39982 0.89539 -0.00016 H 0.40553 4.80167 -0.00005 H 2.55228 3.54708 -0.00033 H 2.55224 1.06141 -0.00041 H 0.40545 -0.19311 -0.00019 S -3.31104 2.30427 0.00034 O -4.04668 2.30425 1.24575 O -4.04704 2.30432 -1.24485 C -2.15113 0.95451 0.00014 H -2.28591 0.28495 -0.87485 H -2.28569 0.28489 0.87512 C -2.15108 3.65412 0.00021 H -2.28568 4.32367 0.87521 H -2.28589 4.32367 -0.87477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 estimate D2E/DX2 ! ! R2 R(1,6) 1.3929 estimate D2E/DX2 ! ! R3 R(1,14) 1.4905 estimate D2E/DX2 ! ! R4 R(2,3) 1.3929 estimate D2E/DX2 ! ! R5 R(2,17) 1.4905 estimate D2E/DX2 ! ! R6 R(3,4) 1.4027 estimate D2E/DX2 ! ! R7 R(3,7) 1.0885 estimate D2E/DX2 ! ! R8 R(4,5) 1.3955 estimate D2E/DX2 ! ! R9 R(4,8) 1.0895 estimate D2E/DX2 ! ! R10 R(5,6) 1.4027 estimate D2E/DX2 ! ! R11 R(5,9) 1.0895 estimate D2E/DX2 ! ! R12 R(6,10) 1.0885 estimate D2E/DX2 ! ! R13 R(11,12) 1.4464 estimate D2E/DX2 ! ! R14 R(11,13) 1.4464 estimate D2E/DX2 ! ! R15 R(11,14) 1.7797 estimate D2E/DX2 ! ! R16 R(11,17) 1.7798 estimate D2E/DX2 ! ! R17 R(14,15) 1.11 estimate D2E/DX2 ! ! R18 R(14,16) 1.11 estimate D2E/DX2 ! ! R19 R(17,18) 1.11 estimate D2E/DX2 ! ! R20 R(17,19) 1.11 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1225 estimate D2E/DX2 ! ! A2 A(2,1,14) 115.4253 estimate D2E/DX2 ! ! A3 A(6,1,14) 124.4522 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1219 estimate D2E/DX2 ! ! A5 A(1,2,17) 115.4255 estimate D2E/DX2 ! ! A6 A(3,2,17) 124.4526 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4157 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.4194 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.1649 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4622 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.5159 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.0219 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4622 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.022 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.5158 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.4155 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.4197 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.1648 estimate D2E/DX2 ! ! A19 A(12,11,13) 118.8443 estimate D2E/DX2 ! ! A20 A(12,11,14) 109.3634 estimate D2E/DX2 ! ! A21 A(12,11,17) 109.3624 estimate D2E/DX2 ! ! A22 A(13,11,14) 109.3637 estimate D2E/DX2 ! ! A23 A(13,11,17) 109.3621 estimate D2E/DX2 ! ! A24 A(14,11,17) 98.6527 estimate D2E/DX2 ! ! A25 A(1,14,11) 105.2494 estimate D2E/DX2 ! ! A26 A(1,14,15) 111.6272 estimate D2E/DX2 ! ! A27 A(1,14,16) 111.6268 estimate D2E/DX2 ! ! A28 A(11,14,15) 112.237 estimate D2E/DX2 ! ! A29 A(11,14,16) 112.2368 estimate D2E/DX2 ! ! A30 A(15,14,16) 104.0499 estimate D2E/DX2 ! ! A31 A(2,17,11) 105.2471 estimate D2E/DX2 ! ! A32 A(2,17,18) 111.6292 estimate D2E/DX2 ! ! A33 A(2,17,19) 111.6286 estimate D2E/DX2 ! ! A34 A(11,17,18) 112.2352 estimate D2E/DX2 ! ! A35 A(11,17,19) 112.2348 estimate D2E/DX2 ! ! A36 A(18,17,19) 104.0524 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0002 estimate D2E/DX2 ! ! D2 D(6,1,2,17) 179.9996 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 179.9996 estimate D2E/DX2 ! ! D4 D(14,1,2,17) -0.0006 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0001 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9999 estimate D2E/DX2 ! ! D7 D(14,1,6,5) -179.9997 estimate D2E/DX2 ! ! D8 D(14,1,6,10) 0.0003 estimate D2E/DX2 ! ! D9 D(2,1,14,11) -0.0007 estimate D2E/DX2 ! ! D10 D(2,1,14,15) 122.0076 estimate D2E/DX2 ! ! D11 D(2,1,14,16) -122.0086 estimate D2E/DX2 ! ! D12 D(6,1,14,11) 179.9991 estimate D2E/DX2 ! ! D13 D(6,1,14,15) -57.9926 estimate D2E/DX2 ! ! D14 D(6,1,14,16) 57.9912 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.0001 estimate D2E/DX2 ! ! D16 D(1,2,3,7) -179.9999 estimate D2E/DX2 ! ! D17 D(17,2,3,4) -179.9996 estimate D2E/DX2 ! ! D18 D(17,2,3,7) 0.0003 estimate D2E/DX2 ! ! D19 D(1,2,17,11) 0.0016 estimate D2E/DX2 ! ! D20 D(1,2,17,18) 122.0073 estimate D2E/DX2 ! ! D21 D(1,2,17,19) -122.0033 estimate D2E/DX2 ! ! D22 D(3,2,17,11) -179.9987 estimate D2E/DX2 ! ! D23 D(3,2,17,18) -57.9929 estimate D2E/DX2 ! ! D24 D(3,2,17,19) 57.9965 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D26 D(2,3,4,8) 180.0 estimate D2E/DX2 ! ! D27 D(7,3,4,5) -180.0 estimate D2E/DX2 ! ! D28 D(7,3,4,8) 0.0 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.0001 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.9999 estimate D2E/DX2 ! ! D31 D(8,4,5,6) 179.9999 estimate D2E/DX2 ! ! D32 D(8,4,5,9) -0.0001 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -180.0 estimate D2E/DX2 ! ! D35 D(9,5,6,1) -180.0 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0 estimate D2E/DX2 ! ! D37 D(12,11,14,1) -114.1372 estimate D2E/DX2 ! ! D38 D(12,11,14,15) 124.2503 estimate D2E/DX2 ! ! D39 D(12,11,14,16) 7.4746 estimate D2E/DX2 ! ! D40 D(13,11,14,1) 114.1399 estimate D2E/DX2 ! ! D41 D(13,11,14,15) -7.4725 estimate D2E/DX2 ! ! D42 D(13,11,14,16) -124.2482 estimate D2E/DX2 ! ! D43 D(17,11,14,1) 0.0015 estimate D2E/DX2 ! ! D44 D(17,11,14,15) -121.611 estimate D2E/DX2 ! ! D45 D(17,11,14,16) 121.6133 estimate D2E/DX2 ! ! D46 D(12,11,17,2) 114.1378 estimate D2E/DX2 ! ! D47 D(12,11,17,18) -7.4746 estimate D2E/DX2 ! ! D48 D(12,11,17,19) -124.2509 estimate D2E/DX2 ! ! D49 D(13,11,17,2) -114.1415 estimate D2E/DX2 ! ! D50 D(13,11,17,18) 124.2462 estimate D2E/DX2 ! ! D51 D(13,11,17,19) 7.4699 estimate D2E/DX2 ! ! D52 D(14,11,17,2) -0.0017 estimate D2E/DX2 ! ! D53 D(14,11,17,18) -121.6141 estimate D2E/DX2 ! ! D54 D(14,11,17,19) 121.6096 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804954 1.594427 0.000000 2 6 0 -0.804937 3.014164 0.000040 3 6 0 0.399861 3.713157 -0.000077 4 6 0 1.608964 3.001991 -0.000237 5 6 0 1.608943 1.606522 -0.000279 6 6 0 0.399819 0.895393 -0.000160 7 1 0 0.405526 4.801665 -0.000045 8 1 0 2.552279 3.547077 -0.000329 9 1 0 2.552241 1.061407 -0.000405 10 1 0 0.405452 -0.193115 -0.000193 11 16 0 -3.311039 2.304266 0.000342 12 8 0 -4.046679 2.304248 1.245751 13 8 0 -4.047039 2.304315 -1.244853 14 6 0 -2.151126 0.954508 0.000143 15 1 0 -2.285911 0.284950 -0.874845 16 1 0 -2.285688 0.284888 0.875120 17 6 0 -2.151081 3.654115 0.000206 18 1 0 -2.285684 4.323674 0.875206 19 1 0 -2.285891 4.323667 -0.874770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419737 0.000000 3 C 2.437334 1.392885 0.000000 4 C 2.794322 2.413932 1.402743 0.000000 5 C 2.413927 2.794329 2.428948 1.395469 0.000000 6 C 1.392884 2.437340 2.817764 2.428948 1.402742 7 H 3.428066 2.158791 1.088523 2.164969 3.414257 8 H 3.883794 3.399249 2.158816 1.089478 2.157692 9 H 3.399245 3.883800 3.415336 2.157693 1.089478 10 H 2.158793 3.428072 3.906276 3.414256 2.164967 11 S 2.604675 2.604708 3.969352 4.969230 4.969212 12 O 3.544647 3.544668 4.827922 5.833149 5.833136 13 O 3.544674 3.544696 4.827963 5.833197 5.833182 14 C 1.490529 2.460571 3.757350 4.281409 3.816182 15 H 2.161786 3.226037 4.441981 4.828799 4.204914 16 H 2.161782 3.226040 4.441978 4.828790 4.204901 17 C 2.460563 1.490517 2.551625 3.816177 4.281404 18 H 3.226040 2.161792 2.889810 4.204941 4.828821 19 H 3.226011 2.161785 2.889823 4.204941 4.828804 6 7 8 9 10 6 C 0.000000 7 H 3.906276 0.000000 8 H 3.415335 2.486471 0.000000 9 H 2.158815 4.312530 2.485670 0.000000 10 H 1.088523 4.994780 4.312529 2.486469 0.000000 11 S 3.969306 4.477707 5.993586 5.993559 4.477635 12 O 4.827889 5.254639 6.829611 6.829590 5.254586 13 O 4.827926 5.254678 6.829663 6.829639 5.254618 14 C 2.551630 4.619208 5.370608 4.704582 2.802344 15 H 2.889785 5.330087 5.900367 4.977474 2.870017 16 H 2.889771 5.330086 5.900357 4.977457 2.869999 17 C 3.757345 2.802340 4.704578 5.370603 4.619203 18 H 4.441993 2.870044 4.977504 5.900390 5.330096 19 H 4.441964 2.870079 4.977512 5.900371 5.330059 11 12 13 14 15 11 S 0.000000 12 O 1.446447 0.000000 13 O 1.446446 2.490604 0.000000 14 C 1.779675 2.639405 2.639409 0.000000 15 H 2.427854 3.416840 2.704868 1.109991 0.000000 16 H 2.427853 2.704861 3.416830 1.109992 1.749965 17 C 1.779774 2.639472 2.639468 2.699607 3.483557 18 H 2.427910 2.704901 3.416845 3.483550 4.401587 19 H 2.427906 3.416875 2.704882 3.483514 4.038717 16 17 18 19 16 H 0.000000 17 C 3.483573 0.000000 18 H 4.038786 1.109978 0.000000 19 H 4.401574 1.109980 1.749976 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698695 -0.709853 -0.000116 2 6 0 0.698712 0.709884 -0.000076 3 6 0 1.903510 1.408877 -0.000193 4 6 0 3.112613 0.697711 -0.000353 5 6 0 3.112592 -0.697758 -0.000395 6 6 0 1.903468 -1.408887 -0.000276 7 1 0 1.909175 2.497385 -0.000161 8 1 0 4.055928 1.242797 -0.000445 9 1 0 4.055890 -1.242873 -0.000521 10 1 0 1.909101 -2.497395 -0.000309 11 16 0 -1.807390 -0.000014 0.000226 12 8 0 -2.543030 -0.000032 1.245635 13 8 0 -2.543390 0.000035 -1.244969 14 6 0 -0.647477 -1.349772 0.000027 15 1 0 -0.782262 -2.019330 -0.874961 16 1 0 -0.782039 -2.019392 0.875004 17 6 0 -0.647432 1.349835 0.000090 18 1 0 -0.782035 2.019394 0.875090 19 1 0 -0.782242 2.019387 -0.874886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273558 0.6757987 0.5999295 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 340.9422716509 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) = -0.101644393857 A.U. after 20 cycles NFock= 19 Conv=0.28D-08 -V/T= 0.9970 ********************************************************************** 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 -- -1.17790 -1.11927 -1.04469 -1.03168 -0.99812 Alpha occ. eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59567 -0.59533 -0.55556 Alpha occ. eigenvalues -- -0.54851 -0.53903 -0.53417 -0.52356 -0.52253 Alpha occ. eigenvalues -- -0.48031 -0.47606 -0.45926 -0.43302 -0.42817 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37284 -0.36100 Alpha virt. eigenvalues -- -0.00754 -0.00744 0.02403 0.07692 0.09671 Alpha virt. eigenvalues -- 0.10707 0.12245 0.13351 0.13872 0.14548 Alpha virt. eigenvalues -- 0.15942 0.16288 0.16483 0.16958 0.17226 Alpha virt. eigenvalues -- 0.17719 0.18793 0.19784 0.20409 0.20667 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32214 0.32723 Alpha virt. eigenvalues -- 0.32953 0.34528 0.36199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956870 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956861 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137197 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137204 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169737 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 0.842468 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848849 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848849 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842470 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555938 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924137 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924137 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.796997 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772888 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772888 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.796968 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772903 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772902 Mulliken charges: 1 1 C 0.043130 2 C 0.043139 3 C -0.169739 4 C -0.137197 5 C -0.137204 6 C -0.169737 7 H 0.157532 8 H 0.151151 9 H 0.151151 10 H 0.157530 11 S 2.444062 12 O -0.924137 13 O -0.924137 14 C -0.796997 15 H 0.227112 16 H 0.227112 17 C -0.796968 18 H 0.227097 19 H 0.227098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043130 2 C 0.043139 3 C -0.012207 4 C 0.013954 5 C 0.013947 6 C -0.012206 11 S 2.444062 12 O -0.924137 13 O -0.924137 14 C -0.342773 17 C -0.342773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5798 Y= -0.0005 Z= -0.0008 Tot= 5.5798 N-N= 3.409422716509D+02 E-N=-6.097283969181D+02 KE=-3.445555229851D+01 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 -0.000100360 0.000232438 -0.000000092 2 6 -0.000097705 -0.000232556 0.000000013 3 6 0.000202823 0.000036244 -0.000000043 4 6 -0.000128629 0.000148527 0.000000032 5 6 -0.000127907 -0.000148203 -0.000000026 6 6 0.000202260 -0.000036368 -0.000000052 7 1 -0.000000715 -0.000044020 -0.000000021 8 1 -0.000025404 -0.000034834 0.000000008 9 1 -0.000025291 0.000034875 0.000000029 10 1 -0.000000812 0.000044097 0.000000034 11 16 0.000028797 0.000029019 0.000001074 12 8 0.000041346 -0.000000168 0.000012316 13 8 0.000040958 -0.000000498 -0.000013348 14 6 -0.000169445 0.000076230 0.000000692 15 1 0.000088867 0.000040482 0.000000439 16 1 0.000088676 0.000040549 -0.000000950 17 6 -0.000195822 -0.000107796 -0.000000673 18 1 0.000089291 -0.000039098 0.000000249 19 1 0.000089070 -0.000038919 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232556 RMS 0.000086330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245685 RMS 0.000046775 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00699 0.01194 0.01426 0.01623 0.02081 Eigenvalues --- 0.02099 0.02104 0.02118 0.02136 0.02141 Eigenvalues --- 0.03175 0.04765 0.05816 0.05992 0.06467 Eigenvalues --- 0.08106 0.08572 0.08611 0.09202 0.09340 Eigenvalues --- 0.10599 0.13501 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24061 Eigenvalues --- 0.24653 0.27382 0.27459 0.32155 0.32601 Eigenvalues --- 0.32601 0.32602 0.32602 0.33082 0.34873 Eigenvalues --- 0.34873 0.34984 0.34984 0.38683 0.41764 Eigenvalues --- 0.44082 0.45682 0.46125 0.46701 0.97543 Eigenvalues --- 0.97544 RFO step: Lambda=-1.10146877D-06 EMin= 6.98945838D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034444 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68291 -0.00025 0.00000 -0.00062 -0.00062 2.68229 R2 2.63217 0.00007 0.00000 0.00016 0.00016 2.63233 R3 2.81669 -0.00008 0.00000 -0.00026 -0.00026 2.81643 R4 2.63217 0.00007 0.00000 0.00016 0.00016 2.63233 R5 2.81667 -0.00008 0.00000 -0.00025 -0.00025 2.81642 R6 2.65080 -0.00017 0.00000 -0.00037 -0.00037 2.65043 R7 2.05701 -0.00004 0.00000 -0.00013 -0.00013 2.05688 R8 2.63705 0.00004 0.00000 0.00009 0.00009 2.63715 R9 2.05881 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R10 2.65080 -0.00017 0.00000 -0.00037 -0.00037 2.65043 R11 2.05881 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R12 2.05701 -0.00004 0.00000 -0.00013 -0.00013 2.05688 R13 2.73339 -0.00001 0.00000 -0.00001 -0.00001 2.73338 R14 2.73339 -0.00001 0.00000 -0.00001 -0.00001 2.73338 R15 3.36310 -0.00009 0.00000 -0.00028 -0.00028 3.36282 R16 3.36329 -0.00013 0.00000 -0.00041 -0.00041 3.36288 R17 2.09758 -0.00004 0.00000 -0.00011 -0.00011 2.09747 R18 2.09758 -0.00004 0.00000 -0.00011 -0.00011 2.09747 R19 2.09756 -0.00003 0.00000 -0.00010 -0.00010 2.09745 R20 2.09756 -0.00003 0.00000 -0.00011 -0.00011 2.09745 A1 2.09653 0.00002 0.00000 0.00009 0.00009 2.09662 A2 2.01455 -0.00001 0.00000 -0.00006 -0.00006 2.01450 A3 2.17210 -0.00002 0.00000 -0.00004 -0.00004 2.17206 A4 2.09652 0.00002 0.00000 0.00009 0.00009 2.09661 A5 2.01456 0.00000 0.00000 -0.00005 -0.00005 2.01451 A6 2.17211 -0.00002 0.00000 -0.00004 -0.00004 2.17207 A7 2.08420 -0.00003 0.00000 -0.00014 -0.00014 2.08406 A8 2.10171 0.00001 0.00000 0.00007 0.00007 2.10178 A9 2.09727 0.00002 0.00000 0.00007 0.00007 2.09735 A10 2.10246 0.00001 0.00000 0.00005 0.00005 2.10251 A11 2.08595 0.00001 0.00000 0.00009 0.00009 2.08603 A12 2.09478 -0.00002 0.00000 -0.00014 -0.00014 2.09464 A13 2.10246 0.00001 0.00000 0.00005 0.00005 2.10251 A14 2.09478 -0.00002 0.00000 -0.00014 -0.00014 2.09464 A15 2.08595 0.00001 0.00000 0.00009 0.00009 2.08603 A16 2.08419 -0.00003 0.00000 -0.00014 -0.00014 2.08405 A17 2.10172 0.00001 0.00000 0.00007 0.00007 2.10179 A18 2.09727 0.00002 0.00000 0.00007 0.00007 2.09735 A19 2.07422 0.00002 0.00000 0.00037 0.00037 2.07459 A20 1.90875 0.00001 0.00000 -0.00006 -0.00006 1.90870 A21 1.90873 0.00001 0.00000 -0.00005 -0.00005 1.90868 A22 1.90876 0.00001 0.00000 -0.00006 -0.00006 1.90870 A23 1.90873 0.00001 0.00000 -0.00005 -0.00005 1.90868 A24 1.72181 -0.00008 0.00000 -0.00027 -0.00027 1.72154 A25 1.83695 0.00004 0.00000 0.00018 0.00018 1.83712 A26 1.94826 -0.00006 0.00000 -0.00073 -0.00073 1.94753 A27 1.94825 -0.00006 0.00000 -0.00073 -0.00073 1.94753 A28 1.95891 0.00003 0.00000 0.00042 0.00042 1.95933 A29 1.95890 0.00003 0.00000 0.00042 0.00042 1.95932 A30 1.81601 0.00003 0.00000 0.00040 0.00040 1.81641 A31 1.83691 0.00005 0.00000 0.00020 0.00020 1.83711 A32 1.94830 -0.00007 0.00000 -0.00074 -0.00074 1.94756 A33 1.94829 -0.00007 0.00000 -0.00073 -0.00073 1.94755 A34 1.95887 0.00003 0.00000 0.00042 0.00042 1.95930 A35 1.95887 0.00003 0.00000 0.00042 0.00042 1.95929 A36 1.81606 0.00003 0.00000 0.00039 0.00039 1.81645 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D10 2.12943 0.00002 0.00000 0.00021 0.00021 2.12964 D11 -2.12945 -0.00002 0.00000 -0.00021 -0.00021 -2.12966 D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D13 -1.01216 0.00002 0.00000 0.00021 0.00021 -1.01195 D14 1.01214 -0.00002 0.00000 -0.00021 -0.00021 1.01193 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D20 2.12943 0.00003 0.00000 0.00022 0.00022 2.12964 D21 -2.12936 -0.00003 0.00000 -0.00023 -0.00023 -2.12959 D22 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D23 -1.01217 0.00003 0.00000 0.00022 0.00022 -1.01195 D24 1.01223 -0.00003 0.00000 -0.00023 -0.00023 1.01200 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -1.99207 0.00002 0.00000 0.00020 0.00020 -1.99188 D38 2.16858 0.00006 0.00000 0.00073 0.00073 2.16931 D39 0.13046 -0.00001 0.00000 -0.00034 -0.00034 0.13012 D40 1.99212 -0.00002 0.00000 -0.00020 -0.00020 1.99192 D41 -0.13042 0.00001 0.00000 0.00034 0.00034 -0.13008 D42 -2.16854 -0.00006 0.00000 -0.00073 -0.00073 -2.16927 D43 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D44 -2.12251 0.00004 0.00000 0.00053 0.00053 -2.12198 D45 2.12255 -0.00004 0.00000 -0.00053 -0.00053 2.12202 D46 1.99208 -0.00002 0.00000 -0.00020 -0.00020 1.99188 D47 -0.13046 0.00001 0.00000 0.00034 0.00034 -0.13012 D48 -2.16859 -0.00006 0.00000 -0.00072 -0.00072 -2.16931 D49 -1.99214 0.00002 0.00000 0.00021 0.00021 -1.99194 D50 2.16850 0.00006 0.00000 0.00074 0.00074 2.16924 D51 0.13037 -0.00001 0.00000 -0.00032 -0.00032 0.13006 D52 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D53 -2.12257 0.00003 0.00000 0.00054 0.00054 -2.12203 D54 2.12249 -0.00003 0.00000 -0.00052 -0.00052 2.12197 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001347 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-5.507689D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.4905 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0001 ! ! R5 R(2,17) 1.4905 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4027 -DE/DX = -0.0002 ! ! R7 R(3,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = -0.0002 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4464 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4464 -DE/DX = 0.0 ! ! R15 R(11,14) 1.7797 -DE/DX = -0.0001 ! ! R16 R(11,17) 1.7798 -DE/DX = -0.0001 ! ! R17 R(14,15) 1.11 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.11 -DE/DX = 0.0 ! ! R20 R(17,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1225 -DE/DX = 0.0 ! ! A2 A(2,1,14) 115.4253 -DE/DX = 0.0 ! ! A3 A(6,1,14) 124.4522 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1219 -DE/DX = 0.0 ! ! A5 A(1,2,17) 115.4255 -DE/DX = 0.0 ! ! A6 A(3,2,17) 124.4526 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4157 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4194 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1649 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4622 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5159 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.0219 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4622 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.022 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5158 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4155 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4197 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1648 -DE/DX = 0.0 ! ! A19 A(12,11,13) 118.8443 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.3634 -DE/DX = 0.0 ! ! A21 A(12,11,17) 109.3624 -DE/DX = 0.0 ! ! A22 A(13,11,14) 109.3637 -DE/DX = 0.0 ! ! A23 A(13,11,17) 109.3621 -DE/DX = 0.0 ! ! A24 A(14,11,17) 98.6527 -DE/DX = -0.0001 ! ! A25 A(1,14,11) 105.2494 -DE/DX = 0.0 ! ! A26 A(1,14,15) 111.6272 -DE/DX = -0.0001 ! ! A27 A(1,14,16) 111.6268 -DE/DX = -0.0001 ! ! A28 A(11,14,15) 112.237 -DE/DX = 0.0 ! ! A29 A(11,14,16) 112.2368 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0499 -DE/DX = 0.0 ! ! A31 A(2,17,11) 105.2471 -DE/DX = 0.0 ! ! A32 A(2,17,18) 111.6292 -DE/DX = -0.0001 ! ! A33 A(2,17,19) 111.6286 -DE/DX = -0.0001 ! ! A34 A(11,17,18) 112.2352 -DE/DX = 0.0 ! ! A35 A(11,17,19) 112.2348 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0524 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 179.9996 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 179.9996 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) -0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9999 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -179.9997 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 0.0003 -DE/DX = 0.0 ! ! D9 D(2,1,14,11) -0.0007 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 122.0076 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -122.0086 -DE/DX = 0.0 ! ! D12 D(6,1,14,11) 179.9991 -DE/DX = 0.0 ! ! D13 D(6,1,14,15) -57.9926 -DE/DX = 0.0 ! ! D14 D(6,1,14,16) 57.9912 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.9999 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) -179.9996 -DE/DX = 0.0 ! ! D18 D(17,2,3,7) 0.0003 -DE/DX = 0.0 ! ! D19 D(1,2,17,11) 0.0016 -DE/DX = 0.0 ! ! D20 D(1,2,17,18) 122.0073 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -122.0033 -DE/DX = 0.0 ! ! D22 D(3,2,17,11) -179.9987 -DE/DX = 0.0 ! ! D23 D(3,2,17,18) -57.9929 -DE/DX = 0.0 ! ! D24 D(3,2,17,19) 57.9965 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) -180.0 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.9999 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.9999 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -180.0 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 180.0 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) -114.1372 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 124.2503 -DE/DX = 0.0001 ! ! D39 D(12,11,14,16) 7.4746 -DE/DX = 0.0 ! ! D40 D(13,11,14,1) 114.1399 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -7.4725 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -124.2482 -DE/DX = -0.0001 ! ! D43 D(17,11,14,1) 0.0015 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -121.611 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) 121.6133 -DE/DX = 0.0 ! ! D46 D(12,11,17,2) 114.1378 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) -7.4746 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) -124.2509 -DE/DX = -0.0001 ! ! D49 D(13,11,17,2) -114.1415 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) 124.2462 -DE/DX = 0.0001 ! ! D51 D(13,11,17,19) 7.4699 -DE/DX = 0.0 ! ! D52 D(14,11,17,2) -0.0017 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) -121.6141 -DE/DX = 0.0 ! ! D54 D(14,11,17,19) 121.6096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804954 1.594427 0.000000 2 6 0 -0.804937 3.014164 0.000040 3 6 0 0.399861 3.713157 -0.000077 4 6 0 1.608964 3.001991 -0.000237 5 6 0 1.608943 1.606522 -0.000279 6 6 0 0.399819 0.895393 -0.000160 7 1 0 0.405526 4.801665 -0.000045 8 1 0 2.552279 3.547077 -0.000329 9 1 0 2.552241 1.061407 -0.000405 10 1 0 0.405452 -0.193115 -0.000193 11 16 0 -3.311039 2.304266 0.000342 12 8 0 -4.046679 2.304248 1.245751 13 8 0 -4.047039 2.304315 -1.244853 14 6 0 -2.151126 0.954508 0.000143 15 1 0 -2.285911 0.284950 -0.874845 16 1 0 -2.285688 0.284888 0.875120 17 6 0 -2.151081 3.654115 0.000206 18 1 0 -2.285684 4.323674 0.875206 19 1 0 -2.285891 4.323667 -0.874770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419737 0.000000 3 C 2.437334 1.392885 0.000000 4 C 2.794322 2.413932 1.402743 0.000000 5 C 2.413927 2.794329 2.428948 1.395469 0.000000 6 C 1.392884 2.437340 2.817764 2.428948 1.402742 7 H 3.428066 2.158791 1.088523 2.164969 3.414257 8 H 3.883794 3.399249 2.158816 1.089478 2.157692 9 H 3.399245 3.883800 3.415336 2.157693 1.089478 10 H 2.158793 3.428072 3.906276 3.414256 2.164967 11 S 2.604675 2.604708 3.969352 4.969230 4.969212 12 O 3.544647 3.544668 4.827922 5.833149 5.833136 13 O 3.544674 3.544696 4.827963 5.833197 5.833182 14 C 1.490529 2.460571 3.757350 4.281409 3.816182 15 H 2.161786 3.226037 4.441981 4.828799 4.204914 16 H 2.161782 3.226040 4.441978 4.828790 4.204901 17 C 2.460563 1.490517 2.551625 3.816177 4.281404 18 H 3.226040 2.161792 2.889810 4.204941 4.828821 19 H 3.226011 2.161785 2.889823 4.204941 4.828804 6 7 8 9 10 6 C 0.000000 7 H 3.906276 0.000000 8 H 3.415335 2.486471 0.000000 9 H 2.158815 4.312530 2.485670 0.000000 10 H 1.088523 4.994780 4.312529 2.486469 0.000000 11 S 3.969306 4.477707 5.993586 5.993559 4.477635 12 O 4.827889 5.254639 6.829611 6.829590 5.254586 13 O 4.827926 5.254678 6.829663 6.829639 5.254618 14 C 2.551630 4.619208 5.370608 4.704582 2.802344 15 H 2.889785 5.330087 5.900367 4.977474 2.870017 16 H 2.889771 5.330086 5.900357 4.977457 2.869999 17 C 3.757345 2.802340 4.704578 5.370603 4.619203 18 H 4.441993 2.870044 4.977504 5.900390 5.330096 19 H 4.441964 2.870079 4.977512 5.900371 5.330059 11 12 13 14 15 11 S 0.000000 12 O 1.446447 0.000000 13 O 1.446446 2.490604 0.000000 14 C 1.779675 2.639405 2.639409 0.000000 15 H 2.427854 3.416840 2.704868 1.109991 0.000000 16 H 2.427853 2.704861 3.416830 1.109992 1.749965 17 C 1.779774 2.639472 2.639468 2.699607 3.483557 18 H 2.427910 2.704901 3.416845 3.483550 4.401587 19 H 2.427906 3.416875 2.704882 3.483514 4.038717 16 17 18 19 16 H 0.000000 17 C 3.483573 0.000000 18 H 4.038786 1.109978 0.000000 19 H 4.401574 1.109980 1.749976 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698695 -0.709853 -0.000116 2 6 0 0.698712 0.709884 -0.000076 3 6 0 1.903510 1.408877 -0.000193 4 6 0 3.112613 0.697711 -0.000353 5 6 0 3.112592 -0.697758 -0.000395 6 6 0 1.903468 -1.408887 -0.000276 7 1 0 1.909175 2.497385 -0.000161 8 1 0 4.055928 1.242797 -0.000445 9 1 0 4.055890 -1.242873 -0.000521 10 1 0 1.909101 -2.497395 -0.000309 11 16 0 -1.807390 -0.000014 0.000226 12 8 0 -2.543030 -0.000032 1.245635 13 8 0 -2.543390 0.000035 -1.244969 14 6 0 -0.647477 -1.349772 0.000027 15 1 0 -0.782262 -2.019330 -0.874961 16 1 0 -0.782039 -2.019392 0.875004 17 6 0 -0.647432 1.349835 0.000090 18 1 0 -0.782035 2.019394 0.875090 19 1 0 -0.782242 2.019387 -0.874886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273558 0.6757987 0.5999295 1|1| IMPERIAL COLLEGE-CHWS-135|FOpt|RPM6|ZDO|C8H8O2S1|YF2715|15-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.80495355,1.59442722,0.|C,-0.80493655,3.0141642 2,0.00004|C,0.39986145,3.71315722,-0.000077|C,1.60896445,3.00199122,-0 .000237|C,1.60894345,1.60652222,-0.000279|C,0.39981945,0.89539322,-0.0 0016|H,0.40552645,4.80166522,-0.000045|H,2.55227945,3.54707722,-0.0003 29|H,2.55224145,1.06140722,-0.000405|H,0.40545245,-0.19311478,-0.00019 3|S,-3.31103855,2.30426622,0.000342|O,-4.04667855,2.30424822,1.245751| O,-4.04703855,2.30431522,-1.244853|C,-2.15112555,0.95450822,0.000143|H ,-2.28591055,0.28495022,-0.874845|H,-2.28568755,0.28488822,0.87512|C,- 2.15108055,3.65411522,0.000206|H,-2.28568355,4.32367422,0.875206|H,-2. 28589055,4.32366722,-0.87477||Version=EM64W-G09RevD.01|State=1-A|HF=-0 .1016444|RMSD=2.838e-009|RMSF=8.633e-005|Dipole=2.1952764,-0.0001801,- 0.0003006|PG=C01 [X(C8H8O2S1)]||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:04:49 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\che.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.80495355,1.59442722,0. C,0,-0.80493655,3.01416422,0.00004 C,0,0.39986145,3.71315722,-0.000077 C,0,1.60896445,3.00199122,-0.000237 C,0,1.60894345,1.60652222,-0.000279 C,0,0.39981945,0.89539322,-0.00016 H,0,0.40552645,4.80166522,-0.000045 H,0,2.55227945,3.54707722,-0.000329 H,0,2.55224145,1.06140722,-0.000405 H,0,0.40545245,-0.19311478,-0.000193 S,0,-3.31103855,2.30426622,0.000342 O,0,-4.04667855,2.30424822,1.245751 O,0,-4.04703855,2.30431522,-1.244853 C,0,-2.15112555,0.95450822,0.000143 H,0,-2.28591055,0.28495022,-0.874845 H,0,-2.28568755,0.28488822,0.87512 C,0,-2.15108055,3.65411522,0.000206 H,0,-2.28568355,4.32367422,0.875206 H,0,-2.28589055,4.32366722,-0.87477 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3929 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4027 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3955 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4027 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0885 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4464 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4464 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.7797 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.7798 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.11 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.11 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.11 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.11 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1225 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 115.4253 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 124.4522 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1219 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 115.4255 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 124.4526 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.4157 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.4194 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.1649 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4622 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.5159 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.0219 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4622 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.022 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5158 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.4155 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.4197 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1648 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 118.8443 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 109.3634 calculate D2E/DX2 analytically ! ! A21 A(12,11,17) 109.3624 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 109.3637 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 109.3621 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 98.6527 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 105.2494 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 111.6272 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 111.6268 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 112.237 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 112.2368 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 104.0499 calculate D2E/DX2 analytically ! ! A31 A(2,17,11) 105.2471 calculate D2E/DX2 analytically ! ! A32 A(2,17,18) 111.6292 calculate D2E/DX2 analytically ! ! A33 A(2,17,19) 111.6286 calculate D2E/DX2 analytically ! ! A34 A(11,17,18) 112.2352 calculate D2E/DX2 analytically ! ! A35 A(11,17,19) 112.2348 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 104.0524 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 179.9996 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 179.9996 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) -0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -179.9997 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 0.0003 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,11) -0.0007 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) 122.0076 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,16) -122.0086 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,11) 179.9991 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,15) -57.9926 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,16) 57.9912 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,4) -179.9996 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,7) 0.0003 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,11) 0.0016 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,18) 122.0073 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) -122.0033 calculate D2E/DX2 analytically ! ! D22 D(3,2,17,11) -179.9987 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,18) -57.9929 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,19) 57.9965 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) -180.0 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -180.0 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,1) -114.1372 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 124.2503 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 7.4746 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,1) 114.1399 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -7.4725 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) -124.2482 calculate D2E/DX2 analytically ! ! D43 D(17,11,14,1) 0.0015 calculate D2E/DX2 analytically ! ! D44 D(17,11,14,15) -121.611 calculate D2E/DX2 analytically ! ! D45 D(17,11,14,16) 121.6133 calculate D2E/DX2 analytically ! ! D46 D(12,11,17,2) 114.1378 calculate D2E/DX2 analytically ! ! D47 D(12,11,17,18) -7.4746 calculate D2E/DX2 analytically ! ! D48 D(12,11,17,19) -124.2509 calculate D2E/DX2 analytically ! ! D49 D(13,11,17,2) -114.1415 calculate D2E/DX2 analytically ! ! D50 D(13,11,17,18) 124.2462 calculate D2E/DX2 analytically ! ! D51 D(13,11,17,19) 7.4699 calculate D2E/DX2 analytically ! ! D52 D(14,11,17,2) -0.0017 calculate D2E/DX2 analytically ! ! D53 D(14,11,17,18) -121.6141 calculate D2E/DX2 analytically ! ! D54 D(14,11,17,19) 121.6096 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804954 1.594427 0.000000 2 6 0 -0.804937 3.014164 0.000040 3 6 0 0.399861 3.713157 -0.000077 4 6 0 1.608964 3.001991 -0.000237 5 6 0 1.608943 1.606522 -0.000279 6 6 0 0.399819 0.895393 -0.000160 7 1 0 0.405526 4.801665 -0.000045 8 1 0 2.552279 3.547077 -0.000329 9 1 0 2.552241 1.061407 -0.000405 10 1 0 0.405452 -0.193115 -0.000193 11 16 0 -3.311039 2.304266 0.000342 12 8 0 -4.046679 2.304248 1.245751 13 8 0 -4.047039 2.304315 -1.244853 14 6 0 -2.151126 0.954508 0.000143 15 1 0 -2.285911 0.284950 -0.874845 16 1 0 -2.285688 0.284888 0.875120 17 6 0 -2.151081 3.654115 0.000206 18 1 0 -2.285684 4.323674 0.875206 19 1 0 -2.285891 4.323667 -0.874770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419737 0.000000 3 C 2.437334 1.392885 0.000000 4 C 2.794322 2.413932 1.402743 0.000000 5 C 2.413927 2.794329 2.428948 1.395469 0.000000 6 C 1.392884 2.437340 2.817764 2.428948 1.402742 7 H 3.428066 2.158791 1.088523 2.164969 3.414257 8 H 3.883794 3.399249 2.158816 1.089478 2.157692 9 H 3.399245 3.883800 3.415336 2.157693 1.089478 10 H 2.158793 3.428072 3.906276 3.414256 2.164967 11 S 2.604675 2.604708 3.969352 4.969230 4.969212 12 O 3.544647 3.544668 4.827922 5.833149 5.833136 13 O 3.544674 3.544696 4.827963 5.833197 5.833182 14 C 1.490529 2.460571 3.757350 4.281409 3.816182 15 H 2.161786 3.226037 4.441981 4.828799 4.204914 16 H 2.161782 3.226040 4.441978 4.828790 4.204901 17 C 2.460563 1.490517 2.551625 3.816177 4.281404 18 H 3.226040 2.161792 2.889810 4.204941 4.828821 19 H 3.226011 2.161785 2.889823 4.204941 4.828804 6 7 8 9 10 6 C 0.000000 7 H 3.906276 0.000000 8 H 3.415335 2.486471 0.000000 9 H 2.158815 4.312530 2.485670 0.000000 10 H 1.088523 4.994780 4.312529 2.486469 0.000000 11 S 3.969306 4.477707 5.993586 5.993559 4.477635 12 O 4.827889 5.254639 6.829611 6.829590 5.254586 13 O 4.827926 5.254678 6.829663 6.829639 5.254618 14 C 2.551630 4.619208 5.370608 4.704582 2.802344 15 H 2.889785 5.330087 5.900367 4.977474 2.870017 16 H 2.889771 5.330086 5.900357 4.977457 2.869999 17 C 3.757345 2.802340 4.704578 5.370603 4.619203 18 H 4.441993 2.870044 4.977504 5.900390 5.330096 19 H 4.441964 2.870079 4.977512 5.900371 5.330059 11 12 13 14 15 11 S 0.000000 12 O 1.446447 0.000000 13 O 1.446446 2.490604 0.000000 14 C 1.779675 2.639405 2.639409 0.000000 15 H 2.427854 3.416840 2.704868 1.109991 0.000000 16 H 2.427853 2.704861 3.416830 1.109992 1.749965 17 C 1.779774 2.639472 2.639468 2.699607 3.483557 18 H 2.427910 2.704901 3.416845 3.483550 4.401587 19 H 2.427906 3.416875 2.704882 3.483514 4.038717 16 17 18 19 16 H 0.000000 17 C 3.483573 0.000000 18 H 4.038786 1.109978 0.000000 19 H 4.401574 1.109980 1.749976 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698695 -0.709853 -0.000116 2 6 0 0.698712 0.709884 -0.000076 3 6 0 1.903510 1.408877 -0.000193 4 6 0 3.112613 0.697711 -0.000353 5 6 0 3.112592 -0.697758 -0.000395 6 6 0 1.903468 -1.408887 -0.000276 7 1 0 1.909175 2.497385 -0.000161 8 1 0 4.055928 1.242797 -0.000445 9 1 0 4.055890 -1.242873 -0.000521 10 1 0 1.909101 -2.497395 -0.000309 11 16 0 -1.807390 -0.000014 0.000226 12 8 0 -2.543030 -0.000032 1.245635 13 8 0 -2.543390 0.000035 -1.244969 14 6 0 -0.647477 -1.349772 0.000027 15 1 0 -0.782262 -2.019330 -0.874961 16 1 0 -0.782039 -2.019392 0.875004 17 6 0 -0.647432 1.349835 0.000090 18 1 0 -0.782035 2.019394 0.875090 19 1 0 -0.782242 2.019387 -0.874886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273558 0.6757987 0.5999295 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 340.9422716509 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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\che.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) = -0.101644393856 A.U. after 2 cycles NFock= 1 Conv=0.73D-09 -V/T= 0.9970 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=2.39D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.59D-03 Max=7.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.89D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.60 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 -- -1.17790 -1.11927 -1.04469 -1.03168 -0.99812 Alpha occ. eigenvalues -- -0.91457 -0.89285 -0.79302 -0.76064 -0.72275 Alpha occ. eigenvalues -- -0.64534 -0.59844 -0.59567 -0.59533 -0.55556 Alpha occ. eigenvalues -- -0.54851 -0.53903 -0.53417 -0.52356 -0.52253 Alpha occ. eigenvalues -- -0.48031 -0.47606 -0.45926 -0.43302 -0.42817 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37284 -0.36100 Alpha virt. eigenvalues -- -0.00754 -0.00744 0.02403 0.07692 0.09671 Alpha virt. eigenvalues -- 0.10707 0.12245 0.13351 0.13872 0.14548 Alpha virt. eigenvalues -- 0.15942 0.16288 0.16483 0.16958 0.17226 Alpha virt. eigenvalues -- 0.17719 0.18793 0.19784 0.20409 0.20667 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32214 0.32723 Alpha virt. eigenvalues -- 0.32953 0.34528 0.36199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956870 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956861 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137197 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137204 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169737 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 0.842468 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848849 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848849 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842470 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 3.555938 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924137 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.924137 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.796997 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772888 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772888 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.796968 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772903 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772902 Mulliken charges: 1 1 C 0.043130 2 C 0.043139 3 C -0.169739 4 C -0.137197 5 C -0.137204 6 C -0.169737 7 H 0.157532 8 H 0.151151 9 H 0.151151 10 H 0.157530 11 S 2.444062 12 O -0.924137 13 O -0.924137 14 C -0.796997 15 H 0.227112 16 H 0.227112 17 C -0.796968 18 H 0.227097 19 H 0.227098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043130 2 C 0.043139 3 C -0.012207 4 C 0.013954 5 C 0.013948 6 C -0.012206 11 S 2.444062 12 O -0.924137 13 O -0.924137 14 C -0.342773 17 C -0.342773 APT charges: 1 1 C 0.135290 2 C 0.135292 3 C -0.190286 4 C -0.187294 5 C -0.187323 6 C -0.190268 7 H 0.187801 8 H 0.190331 9 H 0.190332 10 H 0.187798 11 S 3.461199 12 O -1.257620 13 O -1.257620 14 C -1.152419 15 H 0.271812 16 H 0.271814 17 C -1.152339 18 H 0.271794 19 H 0.271791 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135290 2 C 0.135292 3 C -0.002485 4 C 0.003038 5 C 0.003009 6 C -0.002470 11 S 3.461199 12 O -1.257620 13 O -1.257620 14 C -0.608793 17 C -0.608755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5798 Y= -0.0005 Z= -0.0008 Tot= 5.5798 N-N= 3.409422716509D+02 E-N=-6.097283969189D+02 KE=-3.445555229796D+01 Exact polarizability: 112.898 0.001 89.477 -0.008 0.001 42.425 Approx polarizability: 83.539 0.001 79.048 -0.005 0.001 32.950 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 --- -0.1361 -0.0330 -0.0094 3.3256 5.2107 7.3599 Low frequencies --- 51.9285 127.9529 230.9008 Diagonal vibrational polarizability: 47.8056392 41.0331931 107.7378524 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 -- 51.9281 127.9528 230.9008 Red. masses -- 5.0514 3.8516 3.5095 Frc consts -- 0.0080 0.0372 0.1102 IR Inten -- 7.7781 0.0000 12.2637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 10 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 11 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 12 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 13 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 14 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 15 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 16 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 17 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 18 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 19 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.4709 298.7525 299.3548 Red. masses -- 3.2575 10.8253 5.8793 Frc consts -- 0.1332 0.5693 0.3104 IR Inten -- 0.0000 13.0918 20.9614 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.17 -0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 0.03 -0.17 0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 -0.02 -0.21 0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 -0.04 -0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 0.04 -0.23 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 0.02 -0.20 -0.03 0.00 -0.16 0.04 0.00 7 1 0.00 0.00 -0.03 -0.22 0.03 0.00 0.37 0.04 0.00 8 1 0.00 0.00 -0.09 -0.23 -0.01 0.00 0.14 -0.28 0.00 9 1 0.00 0.00 0.09 -0.22 0.02 0.00 -0.14 -0.28 0.00 10 1 0.00 0.00 0.03 -0.21 -0.03 0.00 -0.38 0.04 0.00 11 16 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.01 0.00 12 8 0.00 0.22 0.00 0.42 0.00 0.16 0.00 -0.23 0.00 13 8 0.00 -0.22 0.00 0.42 0.00 -0.16 0.00 -0.23 0.00 14 6 0.00 0.00 -0.18 -0.08 -0.12 0.00 0.05 0.16 0.00 15 1 0.03 0.24 -0.38 -0.10 -0.12 0.00 0.10 0.13 0.00 16 1 -0.03 -0.24 -0.38 -0.10 -0.12 0.00 0.10 0.13 0.00 17 6 0.00 0.00 0.18 -0.08 0.11 0.00 -0.05 0.16 0.00 18 1 0.03 -0.24 0.38 -0.10 0.11 0.00 -0.10 0.13 0.00 19 1 -0.03 0.24 0.38 -0.10 0.11 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 325.0214 403.9757 450.0447 Red. masses -- 2.6801 2.5566 6.7341 Frc consts -- 0.1668 0.2458 0.8036 IR Inten -- 7.9624 14.1947 151.1652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 8 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 9 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 10 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 11 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 12 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 13 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 14 6 0.00 0.00 -0.11 0.00 0.00 -0.01 -0.09 0.13 0.00 15 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 16 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 17 6 0.00 0.00 -0.11 0.00 0.00 -0.01 0.09 0.13 0.00 18 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 19 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 455.2876 495.9034 535.1539 Red. masses -- 2.3522 12.6061 6.0886 Frc consts -- 0.2873 1.8265 1.0274 IR Inten -- 0.0000 151.6603 0.4613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 -0.01 0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 -0.01 -0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 0.13 -0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 0.13 0.16 0.00 -0.18 0.10 0.00 7 1 0.00 0.00 -0.20 0.14 -0.15 0.00 0.04 0.10 0.00 8 1 0.00 0.00 0.56 0.19 0.09 0.00 0.28 0.00 0.00 9 1 0.00 0.00 -0.56 0.19 -0.09 0.00 -0.28 0.00 0.00 10 1 0.00 0.00 0.20 0.14 0.15 0.00 -0.04 0.10 0.00 11 16 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.17 0.00 0.36 0.00 -0.06 0.00 13 8 0.00 0.00 0.00 0.17 0.00 -0.36 0.00 -0.06 0.00 14 6 0.00 0.00 0.00 -0.12 0.12 0.00 -0.23 -0.11 0.00 15 1 0.10 0.13 -0.13 -0.09 0.15 -0.02 -0.28 -0.12 0.01 16 1 -0.10 -0.13 -0.13 -0.09 0.15 0.02 -0.28 -0.12 -0.01 17 6 0.00 0.00 0.00 -0.12 -0.12 0.00 0.23 -0.11 0.00 18 1 0.10 -0.13 0.13 -0.09 -0.15 0.02 0.28 -0.12 0.01 19 1 -0.10 0.13 0.13 -0.09 -0.15 -0.02 0.28 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9221 638.1510 796.7930 Red. masses -- 6.5186 2.5566 1.1836 Frc consts -- 1.3230 0.6134 0.4427 IR Inten -- 23.0121 0.0000 43.7050 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 8 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 9 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 10 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 11 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 13 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 14 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 15 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 16 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 17 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 18 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 19 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.5937 824.5928 849.8827 Red. masses -- 4.5387 5.8586 6.3811 Frc consts -- 1.7012 2.3470 2.7156 IR Inten -- 38.4714 12.0172 198.8534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 0.05 0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 0.08 0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 -0.08 0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 -0.05 0.01 0.00 7 1 -0.03 -0.06 0.00 -0.15 -0.22 0.00 0.10 0.01 0.00 8 1 -0.01 0.06 0.00 0.30 0.08 0.00 0.13 -0.09 0.00 9 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 -0.13 -0.09 0.00 10 1 -0.04 0.06 0.00 0.15 -0.22 0.00 -0.10 0.01 0.00 11 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 0.25 0.00 12 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 -0.02 0.00 13 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 -0.02 0.00 14 6 -0.15 0.32 0.00 0.13 0.14 0.00 0.24 -0.30 0.00 15 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 0.25 -0.27 0.03 16 1 -0.26 0.32 0.02 0.20 0.13 0.02 0.25 -0.27 -0.03 17 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 -0.24 -0.30 0.00 18 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 -0.25 -0.27 0.03 19 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 -0.25 -0.27 -0.03 19 20 21 A A A Frequencies -- 874.7807 884.6641 900.2483 Red. masses -- 1.4871 2.9423 1.8406 Frc consts -- 0.6705 1.3567 0.8789 IR Inten -- 0.0000 11.6364 61.7212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.03 -0.11 0.00 0.00 0.00 0.05 2 6 0.00 0.00 0.06 0.03 0.11 0.00 0.00 0.00 0.05 3 6 0.00 0.00 0.06 0.08 0.17 0.00 0.00 0.00 0.02 4 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 -0.05 6 6 0.00 0.00 -0.06 0.08 -0.17 0.00 0.00 0.00 0.02 7 1 0.00 0.00 -0.42 0.26 0.16 0.00 0.00 0.00 -0.07 8 1 0.00 0.00 -0.18 0.13 -0.10 0.00 0.00 0.00 0.29 9 1 0.00 0.00 0.18 0.13 0.10 0.00 0.00 0.00 0.29 10 1 0.00 0.00 0.42 0.26 -0.16 0.00 0.00 0.00 -0.07 11 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 0.06 13 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 0.06 14 6 0.00 0.00 0.12 -0.17 -0.08 0.00 0.00 0.00 -0.15 15 1 -0.07 0.32 -0.16 -0.37 -0.08 0.03 0.06 -0.39 0.18 16 1 0.07 -0.32 -0.16 -0.37 -0.08 -0.03 -0.06 0.39 0.18 17 6 0.00 0.00 -0.12 -0.17 0.08 0.00 0.00 0.00 -0.15 18 1 -0.07 -0.32 0.16 -0.37 0.08 -0.03 -0.06 -0.39 0.18 19 1 0.07 0.32 0.16 -0.37 0.08 0.03 0.06 0.39 0.18 22 23 24 A A A Frequencies -- 913.3835 956.6059 983.7616 Red. masses -- 1.4423 1.4834 1.6445 Frc consts -- 0.7089 0.7998 0.9377 IR Inten -- 0.0000 1.9400 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 10 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 11 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 14 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 16 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 17 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 18 1 -0.16 -0.21 0.09 -0.17 -0.09 0.03 0.07 0.02 0.00 19 1 0.16 0.21 0.09 0.17 0.09 0.03 -0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.5174 1035.9780 1052.3139 Red. masses -- 15.6357 1.2138 1.1911 Frc consts -- 9.7452 0.7675 0.7771 IR Inten -- 439.1187 93.2091 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 2 6 0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 3 6 -0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 4 6 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 7 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 8 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 11 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 13 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 14 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 15 1 -0.11 -0.07 0.05 0.48 0.00 -0.05 0.49 -0.02 -0.04 16 1 -0.11 -0.07 -0.05 -0.48 0.00 -0.05 -0.49 0.02 -0.04 17 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 18 1 -0.11 0.07 -0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 19 1 -0.11 0.07 0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 28 29 30 A A A Frequencies -- 1076.5489 1136.7662 1146.3811 Red. masses -- 3.4622 1.4848 1.5252 Frc consts -- 2.3642 1.1305 1.1809 IR Inten -- 76.2665 15.7652 7.7154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.17 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.17 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 7 1 -0.48 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 8 1 0.23 -0.32 0.00 0.11 -0.39 0.00 -0.27 0.48 0.00 9 1 0.23 0.32 0.00 0.11 0.39 0.00 0.27 0.48 0.00 10 1 -0.48 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 11 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 15 1 -0.01 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 16 1 -0.01 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 17 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 18 1 -0.01 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 19 1 -0.01 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.6517 1204.2339 1209.0644 Red. masses -- 6.3947 1.1298 1.1618 Frc consts -- 5.2965 0.9654 1.0007 IR Inten -- 627.6787 131.5203 29.3080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 7 1 0.00 0.00 0.01 0.24 0.01 0.00 0.11 0.01 0.00 8 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.07 0.15 0.00 9 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.07 -0.15 0.00 10 1 0.00 0.00 0.01 -0.24 0.01 0.00 0.11 -0.01 0.00 11 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.07 0.04 -0.06 0.00 -0.05 0.06 0.00 15 1 0.33 -0.26 0.09 -0.18 0.34 -0.26 0.19 -0.35 0.27 16 1 -0.33 0.26 0.09 -0.18 0.34 0.26 0.19 -0.35 -0.27 17 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 -0.05 -0.06 0.00 18 1 -0.33 -0.26 0.09 0.18 0.34 -0.26 0.19 0.35 -0.27 19 1 0.33 0.26 0.09 0.18 0.34 0.26 0.19 0.35 0.27 34 35 36 A A A Frequencies -- 1219.1683 1232.5569 1246.1484 Red. masses -- 1.1983 1.2306 1.3670 Frc consts -- 1.0494 1.1015 1.2508 IR Inten -- 55.0092 116.4714 296.0665 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 -0.03 -0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 -0.03 0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 -0.05 0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 0.06 -0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 0.06 0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 -0.05 -0.04 0.00 7 1 0.05 0.00 0.00 0.31 0.02 0.00 -0.04 0.04 0.00 8 1 0.15 -0.22 0.00 -0.25 0.44 0.00 0.20 -0.26 0.00 9 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 0.20 0.26 0.00 10 1 -0.05 0.00 0.00 0.31 -0.02 0.00 -0.04 -0.04 0.00 11 16 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 0.00 15 1 -0.40 -0.14 0.18 0.14 0.15 -0.16 0.40 0.09 -0.15 16 1 -0.40 -0.14 -0.18 0.14 0.15 0.16 0.40 0.09 0.15 17 6 -0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 18 1 0.40 -0.14 0.18 0.14 -0.15 0.16 0.40 -0.09 0.15 19 1 0.40 -0.14 -0.18 0.14 -0.15 -0.16 0.40 -0.09 -0.15 37 38 39 A A A Frequencies -- 1256.1577 1288.7221 1374.6569 Red. masses -- 1.9369 1.5780 3.9627 Frc consts -- 1.8007 1.5441 4.4119 IR Inten -- 51.8678 0.2393 57.7319 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.14 0.00 -0.07 0.00 0.00 0.22 -0.01 0.00 2 6 -0.06 0.14 0.00 0.07 0.00 0.00 0.22 0.01 0.00 3 6 -0.02 -0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 0.01 -0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 -0.01 -0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 0.02 -0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 1 -0.62 -0.04 0.00 -0.42 0.01 0.00 -0.49 -0.09 0.00 8 1 0.06 -0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 9 1 -0.06 -0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 10 1 0.62 -0.04 0.00 0.42 0.01 0.00 -0.49 0.09 0.00 11 16 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 13 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 14 6 -0.09 -0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 15 1 -0.03 0.11 -0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 16 1 -0.03 0.11 0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 17 6 0.09 -0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 18 1 0.03 0.11 -0.13 0.22 0.04 0.02 0.15 0.04 0.04 19 1 0.03 0.11 0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 40 41 42 A A A Frequencies -- 1497.7920 1518.6110 1642.2057 Red. masses -- 5.1409 5.6012 10.3244 Frc consts -- 6.7950 7.6107 16.4047 IR Inten -- 6.1583 78.3550 0.8582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.30 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.30 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.08 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.08 0.21 0.00 7 1 -0.02 -0.16 0.00 0.46 -0.03 0.00 0.09 -0.12 0.00 8 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 9 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 10 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.09 0.12 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 15 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 16 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 17 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 18 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 19 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 43 44 45 A A A Frequencies -- 1660.4284 2657.5042 2658.8068 Red. masses -- 11.3474 1.0840 1.0853 Frc consts -- 18.4326 4.5107 4.5205 IR Inten -- 2.6815 0.0424 326.0808 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 15 1 0.03 -0.02 0.03 0.07 0.32 0.38 -0.07 -0.32 -0.37 16 1 0.03 -0.02 -0.03 -0.07 -0.32 0.38 0.07 0.32 -0.37 17 6 0.06 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 18 1 -0.03 -0.02 0.03 0.07 -0.32 -0.37 0.07 -0.32 -0.38 19 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.37 -0.07 0.32 -0.38 46 47 48 A A A Frequencies -- 2739.9417 2745.2898 2746.9794 Red. masses -- 1.0499 1.0532 1.0691 Frc consts -- 4.6439 4.6766 4.7529 IR Inten -- 265.5225 24.1914 4.6680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 1 0.00 -0.13 0.00 0.00 -0.19 0.00 0.00 -0.28 0.00 8 1 0.06 0.03 0.00 -0.01 -0.01 0.00 0.55 0.32 0.00 9 1 -0.06 0.03 0.00 -0.01 0.01 0.00 -0.55 0.32 0.00 10 1 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.04 0.00 0.01 0.04 0.00 0.00 0.01 0.00 15 1 0.06 0.29 0.39 -0.06 -0.29 -0.38 -0.01 -0.05 -0.06 16 1 0.06 0.29 -0.39 -0.06 -0.29 0.38 -0.01 -0.05 0.06 17 6 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 18 1 -0.06 0.29 0.39 -0.06 0.29 0.38 0.01 -0.05 -0.07 19 1 -0.06 0.29 -0.39 -0.06 0.29 -0.38 0.01 -0.05 0.07 49 50 51 A A A Frequencies -- 2753.5870 2758.0245 2767.3027 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7801 4.8054 4.8652 IR Inten -- 88.3845 331.7734 81.9553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 1 0.00 0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 8 1 -0.45 -0.26 0.00 0.26 0.15 0.00 0.41 0.24 0.00 9 1 -0.45 0.26 0.00 -0.26 0.15 0.00 0.41 -0.24 0.00 10 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 -0.50 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 16 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 17 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 19 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.082752670.530633008.25560 X 1.00000 0.00000 0.00012 Y 0.00000 1.00000 -0.00003 Z -0.00012 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12129 0.03243 0.02879 Rotational constants (GHZ): 2.52736 0.67580 0.59993 Zero-point vibrational energy 357590.5 (Joules/Mol) 85.46618 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.71 184.10 332.21 379.08 429.84 (Kelvin) 430.70 467.63 581.23 647.51 655.06 713.49 769.97 844.45 918.16 1146.41 1147.56 1186.40 1222.79 1258.61 1272.83 1295.25 1314.15 1376.34 1415.41 1479.81 1490.54 1514.04 1548.91 1635.55 1649.38 1705.89 1732.62 1739.57 1754.11 1773.37 1792.93 1807.33 1854.18 1977.82 2154.99 2184.94 2362.76 2388.98 3823.55 3825.43 3942.16 3949.85 3952.29 3961.79 3968.18 3981.53 Zero-point correction= 0.136199 (Hartree/Particle) Thermal correction to Energy= 0.145229 Thermal correction to Enthalpy= 0.146173 Thermal correction to Gibbs Free Energy= 0.101649 Sum of electronic and zero-point Energies= 0.034555 Sum of electronic and thermal Energies= 0.043585 Sum of electronic and thermal Enthalpies= 0.044529 Sum of electronic and thermal Free Energies= 0.000004 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.133 35.994 93.709 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.355 30.032 22.315 Vibration 1 0.596 1.977 4.743 Vibration 2 0.611 1.925 2.977 Vibration 3 0.653 1.794 1.872 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.625 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.814 1.349 0.780 Vibration 11 0.851 1.259 0.668 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.175740D-46 -46.755130 -107.657664 Total V=0 0.779728D+16 15.891943 36.592551 Vib (Bot) 0.239431D-60 -60.620820 -139.584598 Vib (Bot) 1 0.398019D+01 0.599904 1.381329 Vib (Bot) 2 0.159410D+01 0.202515 0.466308 Vib (Bot) 3 0.852663D+00 -0.069222 -0.159390 Vib (Bot) 4 0.735939D+00 -0.133158 -0.306609 Vib (Bot) 5 0.637016D+00 -0.195850 -0.450961 Vib (Bot) 6 0.635520D+00 -0.196871 -0.453312 Vib (Bot) 7 0.576624D+00 -0.239107 -0.550565 Vib (Bot) 8 0.439918D+00 -0.356628 -0.821167 Vib (Bot) 9 0.381031D+00 -0.419039 -0.964874 Vib (Bot) 10 0.375036D+00 -0.425927 -0.980733 Vib (Bot) 11 0.332625D+00 -0.478045 -1.100740 Vib (Bot) 12 0.297410D+00 -0.526645 -1.212644 Vib (Bot) 13 0.257827D+00 -0.588671 -1.355466 Vib (V=0) 0.106231D+03 2.026252 4.665617 Vib (V=0) 1 0.451147D+01 0.654318 1.506623 Vib (V=0) 2 0.217067D+01 0.336594 0.775037 Vib (V=0) 3 0.148845D+01 0.172734 0.397736 Vib (V=0) 4 0.138972D+01 0.142928 0.329104 Vib (V=0) 5 0.130981D+01 0.117208 0.269881 Vib (V=0) 6 0.130863D+01 0.116817 0.268982 Vib (V=0) 7 0.126321D+01 0.101477 0.233659 Vib (V=0) 8 0.116598D+01 0.066691 0.153561 Vib (V=0) 9 0.112864D+01 0.052554 0.121011 Vib (V=0) 10 0.112502D+01 0.051161 0.117802 Vib (V=0) 11 0.110053D+01 0.041603 0.095794 Vib (V=0) 12 0.108177D+01 0.034134 0.078596 Vib (V=0) 13 0.106256D+01 0.026354 0.060682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857387D+06 5.933177 13.661645 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100358 0.000232437 -0.000000092 2 6 -0.000097705 -0.000232555 0.000000012 3 6 0.000202824 0.000036243 -0.000000043 4 6 -0.000128629 0.000148527 0.000000032 5 6 -0.000127908 -0.000148203 -0.000000026 6 6 0.000202260 -0.000036368 -0.000000052 7 1 -0.000000716 -0.000044019 -0.000000021 8 1 -0.000025404 -0.000034834 0.000000008 9 1 -0.000025291 0.000034874 0.000000029 10 1 -0.000000812 0.000044097 0.000000034 11 16 0.000028799 0.000029020 0.000001074 12 8 0.000041345 -0.000000168 0.000012317 13 8 0.000040958 -0.000000498 -0.000013349 14 6 -0.000169445 0.000076229 0.000000692 15 1 0.000088867 0.000040482 0.000000439 16 1 0.000088676 0.000040549 -0.000000950 17 6 -0.000195822 -0.000107796 -0.000000673 18 1 0.000089291 -0.000039098 0.000000249 19 1 0.000089070 -0.000038919 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232555 RMS 0.000086330 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000245685 RMS 0.000046775 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00529 0.01155 0.01230 0.01310 Eigenvalues --- 0.01597 0.02132 0.02616 0.02739 0.02784 Eigenvalues --- 0.03019 0.03128 0.03164 0.03190 0.05140 Eigenvalues --- 0.05979 0.06199 0.06596 0.07698 0.07735 Eigenvalues --- 0.08942 0.09139 0.10738 0.10892 0.10959 Eigenvalues --- 0.10968 0.14914 0.15374 0.15460 0.16229 Eigenvalues --- 0.16730 0.21585 0.22410 0.24275 0.25027 Eigenvalues --- 0.25128 0.26288 0.26400 0.27461 0.28067 Eigenvalues --- 0.28305 0.28526 0.36953 0.39075 0.46341 Eigenvalues --- 0.46668 0.51546 0.52342 0.53814 0.54534 Eigenvalues --- 0.68752 Angle between quadratic step and forces= 41.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040729 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68291 -0.00025 0.00000 -0.00104 -0.00104 2.68187 R2 2.63217 0.00007 0.00000 0.00063 0.00063 2.63280 R3 2.81669 -0.00008 0.00000 0.00005 0.00005 2.81674 R4 2.63217 0.00007 0.00000 0.00063 0.00063 2.63280 R5 2.81667 -0.00008 0.00000 0.00007 0.00007 2.81674 R6 2.65080 -0.00017 0.00000 -0.00076 -0.00076 2.65004 R7 2.05701 -0.00004 0.00000 -0.00018 -0.00018 2.05683 R8 2.63705 0.00004 0.00000 0.00061 0.00061 2.63767 R9 2.05881 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R10 2.65080 -0.00017 0.00000 -0.00076 -0.00076 2.65004 R11 2.05881 -0.00004 0.00000 -0.00011 -0.00011 2.05870 R12 2.05701 -0.00004 0.00000 -0.00018 -0.00018 2.05683 R13 2.73339 -0.00001 0.00000 -0.00001 -0.00001 2.73338 R14 2.73339 -0.00001 0.00000 -0.00001 -0.00001 2.73338 R15 3.36310 -0.00009 0.00000 -0.00032 -0.00032 3.36278 R16 3.36329 -0.00013 0.00000 -0.00050 -0.00050 3.36278 R17 2.09758 -0.00004 0.00000 -0.00011 -0.00011 2.09747 R18 2.09758 -0.00004 0.00000 -0.00011 -0.00011 2.09747 R19 2.09756 -0.00003 0.00000 -0.00009 -0.00009 2.09747 R20 2.09756 -0.00003 0.00000 -0.00009 -0.00009 2.09747 A1 2.09653 0.00002 0.00000 0.00016 0.00016 2.09669 A2 2.01455 -0.00001 0.00000 -0.00003 -0.00003 2.01453 A3 2.17210 -0.00002 0.00000 -0.00013 -0.00013 2.17197 A4 2.09652 0.00002 0.00000 0.00017 0.00017 2.09669 A5 2.01456 0.00000 0.00000 -0.00003 -0.00003 2.01453 A6 2.17211 -0.00002 0.00000 -0.00014 -0.00014 2.17197 A7 2.08420 -0.00003 0.00000 -0.00027 -0.00027 2.08392 A8 2.10171 0.00001 0.00000 -0.00013 -0.00013 2.10158 A9 2.09727 0.00002 0.00000 0.00040 0.00040 2.09768 A10 2.10246 0.00001 0.00000 0.00011 0.00011 2.10257 A11 2.08595 0.00001 0.00000 0.00039 0.00039 2.08634 A12 2.09478 -0.00002 0.00000 -0.00050 -0.00050 2.09428 A13 2.10246 0.00001 0.00000 0.00011 0.00011 2.10257 A14 2.09478 -0.00002 0.00000 -0.00050 -0.00050 2.09428 A15 2.08595 0.00001 0.00000 0.00039 0.00039 2.08634 A16 2.08419 -0.00003 0.00000 -0.00027 -0.00027 2.08392 A17 2.10172 0.00001 0.00000 -0.00014 -0.00014 2.10158 A18 2.09727 0.00002 0.00000 0.00040 0.00040 2.09768 A19 2.07422 0.00002 0.00000 0.00040 0.00040 2.07463 A20 1.90875 0.00001 0.00000 -0.00008 -0.00008 1.90867 A21 1.90873 0.00001 0.00000 -0.00006 -0.00006 1.90867 A22 1.90876 0.00001 0.00000 -0.00009 -0.00009 1.90867 A23 1.90873 0.00001 0.00000 -0.00006 -0.00006 1.90867 A24 1.72181 -0.00008 0.00000 -0.00024 -0.00024 1.72158 A25 1.83695 0.00004 0.00000 0.00013 0.00013 1.83707 A26 1.94826 -0.00006 0.00000 -0.00094 -0.00094 1.94732 A27 1.94825 -0.00006 0.00000 -0.00094 -0.00094 1.94732 A28 1.95891 0.00003 0.00000 0.00049 0.00049 1.95940 A29 1.95890 0.00003 0.00000 0.00049 0.00049 1.95940 A30 1.81601 0.00003 0.00000 0.00072 0.00072 1.81673 A31 1.83691 0.00005 0.00000 0.00017 0.00017 1.83708 A32 1.94830 -0.00007 0.00000 -0.00098 -0.00098 1.94732 A33 1.94829 -0.00007 0.00000 -0.00097 -0.00097 1.94732 A34 1.95887 0.00003 0.00000 0.00052 0.00052 1.95940 A35 1.95887 0.00003 0.00000 0.00053 0.00053 1.95940 A36 1.81606 0.00003 0.00000 0.00068 0.00068 1.81673 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 2.12943 0.00002 0.00000 0.00015 0.00015 2.12959 D11 -2.12945 -0.00002 0.00000 -0.00014 -0.00014 -2.12959 D12 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D13 -1.01216 0.00002 0.00000 0.00016 0.00016 -1.01201 D14 1.01214 -0.00002 0.00000 -0.00013 -0.00013 1.01201 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D20 2.12943 0.00003 0.00000 0.00016 0.00016 2.12959 D21 -2.12936 -0.00003 0.00000 -0.00023 -0.00023 -2.12959 D22 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D23 -1.01217 0.00003 0.00000 0.00016 0.00016 -1.01201 D24 1.01223 -0.00003 0.00000 -0.00022 -0.00022 1.01201 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -1.99207 0.00002 0.00000 0.00018 0.00018 -1.99189 D38 2.16858 0.00006 0.00000 0.00097 0.00097 2.16954 D39 0.13046 -0.00001 0.00000 -0.00060 -0.00060 0.12985 D40 1.99212 -0.00002 0.00000 -0.00022 -0.00022 1.99189 D41 -0.13042 0.00001 0.00000 0.00057 0.00057 -0.12985 D42 -2.16854 -0.00006 0.00000 -0.00100 -0.00100 -2.16954 D43 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D44 -2.12251 0.00004 0.00000 0.00077 0.00077 -2.12175 D45 2.12255 -0.00004 0.00000 -0.00081 -0.00081 2.12175 D46 1.99208 -0.00002 0.00000 -0.00019 -0.00019 1.99189 D47 -0.13046 0.00001 0.00000 0.00060 0.00060 -0.12985 D48 -2.16859 -0.00006 0.00000 -0.00096 -0.00096 -2.16954 D49 -1.99214 0.00002 0.00000 0.00025 0.00025 -1.99189 D50 2.16850 0.00006 0.00000 0.00104 0.00104 2.16954 D51 0.13037 -0.00001 0.00000 -0.00052 -0.00052 0.12985 D52 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D53 -2.12257 0.00003 0.00000 0.00082 0.00082 -2.12175 D54 2.12249 -0.00003 0.00000 -0.00074 -0.00074 2.12175 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001521 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-8.080306D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4197 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3929 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.4905 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3929 -DE/DX = 0.0001 ! ! R5 R(2,17) 1.4905 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.4027 -DE/DX = -0.0002 ! ! R7 R(3,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4027 -DE/DX = -0.0002 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4464 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4464 -DE/DX = 0.0 ! ! R15 R(11,14) 1.7797 -DE/DX = -0.0001 ! ! R16 R(11,17) 1.7798 -DE/DX = -0.0001 ! ! R17 R(14,15) 1.11 -DE/DX = 0.0 ! ! R18 R(14,16) 1.11 -DE/DX = 0.0 ! ! R19 R(17,18) 1.11 -DE/DX = 0.0 ! ! R20 R(17,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1225 -DE/DX = 0.0 ! ! A2 A(2,1,14) 115.4253 -DE/DX = 0.0 ! ! A3 A(6,1,14) 124.4522 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1219 -DE/DX = 0.0 ! ! A5 A(1,2,17) 115.4255 -DE/DX = 0.0 ! ! A6 A(3,2,17) 124.4526 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.4157 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4194 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.1649 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4622 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5159 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.0219 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4622 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.022 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5158 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.4155 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.4197 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1648 -DE/DX = 0.0 ! ! A19 A(12,11,13) 118.8443 -DE/DX = 0.0 ! ! A20 A(12,11,14) 109.3634 -DE/DX = 0.0 ! ! A21 A(12,11,17) 109.3624 -DE/DX = 0.0 ! ! A22 A(13,11,14) 109.3637 -DE/DX = 0.0 ! ! A23 A(13,11,17) 109.3621 -DE/DX = 0.0 ! ! A24 A(14,11,17) 98.6527 -DE/DX = -0.0001 ! ! A25 A(1,14,11) 105.2494 -DE/DX = 0.0 ! ! A26 A(1,14,15) 111.6272 -DE/DX = -0.0001 ! ! A27 A(1,14,16) 111.6268 -DE/DX = -0.0001 ! ! A28 A(11,14,15) 112.237 -DE/DX = 0.0 ! ! A29 A(11,14,16) 112.2368 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.0499 -DE/DX = 0.0 ! ! A31 A(2,17,11) 105.2471 -DE/DX = 0.0 ! ! A32 A(2,17,18) 111.6292 -DE/DX = -0.0001 ! ! A33 A(2,17,19) 111.6286 -DE/DX = -0.0001 ! ! A34 A(11,17,18) 112.2352 -DE/DX = 0.0 ! ! A35 A(11,17,19) 112.2348 -DE/DX = 0.0 ! ! A36 A(18,17,19) 104.0524 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) -180.0004 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -180.0004 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) -0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0001 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0003 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 0.0003 -DE/DX = 0.0 ! ! D9 D(2,1,14,11) -0.0007 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 122.0076 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -122.0086 -DE/DX = 0.0 ! ! D12 D(6,1,14,11) 179.9991 -DE/DX = 0.0 ! ! D13 D(6,1,14,15) -57.9926 -DE/DX = 0.0 ! ! D14 D(6,1,14,16) 57.9912 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 180.0001 -DE/DX = 0.0 ! ! D17 D(17,2,3,4) 180.0004 -DE/DX = 0.0 ! ! D18 D(17,2,3,7) 0.0003 -DE/DX = 0.0 ! ! D19 D(1,2,17,11) 0.0016 -DE/DX = 0.0 ! ! D20 D(1,2,17,18) 122.0073 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -122.0033 -DE/DX = 0.0 ! ! D22 D(3,2,17,11) -179.9987 -DE/DX = 0.0 ! ! D23 D(3,2,17,18) -57.9929 -DE/DX = 0.0 ! ! D24 D(3,2,17,19) 57.9965 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -180.0001 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.9999 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0001 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 180.0 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 180.0 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) -114.1372 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 124.2503 -DE/DX = 0.0001 ! ! D39 D(12,11,14,16) 7.4746 -DE/DX = 0.0 ! ! D40 D(13,11,14,1) 114.1399 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -7.4725 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -124.2482 -DE/DX = -0.0001 ! ! D43 D(17,11,14,1) 0.0015 -DE/DX = 0.0 ! ! D44 D(17,11,14,15) -121.611 -DE/DX = 0.0 ! ! D45 D(17,11,14,16) 121.6133 -DE/DX = 0.0 ! ! D46 D(12,11,17,2) 114.1378 -DE/DX = 0.0 ! ! D47 D(12,11,17,18) -7.4746 -DE/DX = 0.0 ! ! D48 D(12,11,17,19) -124.2509 -DE/DX = -0.0001 ! ! D49 D(13,11,17,2) -114.1415 -DE/DX = 0.0 ! ! D50 D(13,11,17,18) 124.2462 -DE/DX = 0.0001 ! ! D51 D(13,11,17,19) 7.4699 -DE/DX = 0.0 ! ! D52 D(14,11,17,2) -0.0017 -DE/DX = 0.0 ! ! D53 D(14,11,17,18) -121.6141 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:04:52 2017.