Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040921/Gau-56168.inp" -scrdir="/home/scan-user-1/run/10040921/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 56169. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 16-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.485672.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.49745 -1.56037 0.147 C -0.55261 -0.55963 0.62805 C -0.91976 0.84465 0.48156 C -2.20202 1.15739 -0.1435 C -3.04868 0.184 -0.55485 C -2.68547 -1.20879 -0.4026 H -1.21589 -2.60649 0.26376 H -2.45293 2.21283 -0.25753 H -4.0108 0.41382 -1.00811 H -3.39858 -1.95909 -0.74559 O 1.46653 1.1536 -0.65759 C 0.70261 -0.93449 1.0625 H 1.26327 -0.33368 1.77954 H 0.97823 -1.98324 1.13509 C -0.03736 1.84352 0.78622 H 0.83975 1.71605 1.4091 H -0.20248 2.872 0.48825 O 3.27206 -0.60828 -0.08668 S 1.98345 -0.20578 -0.57103 Add virtual bond connecting atoms C12 and S19 Dist= 4.16D+00. Add virtual bond connecting atoms C15 and O11 Dist= 4.15D+00. Add virtual bond connecting atoms H16 and O11 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4579 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3554 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4589 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.3802 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4604 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.3672 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3541 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0908 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4474 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0881 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0905 calculate D2E/DX2 analytically ! ! R13 R(11,15) 2.196 calculate D2E/DX2 analytically ! ! R14 R(11,16) 2.2317 calculate D2E/DX2 analytically ! ! R15 R(11,19) 1.4569 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0906 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0868 calculate D2E/DX2 analytically ! ! R18 R(12,19) 2.2 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0833 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0834 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.4343 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.5867 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.1405 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.2643 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.6775 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.4529 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 121.4623 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0401 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 121.2295 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 120.3722 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6743 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.9944 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.3293 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1903 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.8432 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.9661 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8112 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.4845 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.7042 calculate D2E/DX2 analytically ! ! A19 A(15,11,19) 119.8059 calculate D2E/DX2 analytically ! ! A20 A(16,11,19) 106.2471 calculate D2E/DX2 analytically ! ! A21 A(2,12,13) 121.6594 calculate D2E/DX2 analytically ! ! A22 A(2,12,14) 120.9155 calculate D2E/DX2 analytically ! ! A23 A(2,12,19) 101.8764 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 110.9358 calculate D2E/DX2 analytically ! ! A25 A(13,12,19) 90.3669 calculate D2E/DX2 analytically ! ! A26 A(14,12,19) 102.802 calculate D2E/DX2 analytically ! ! A27 A(3,15,11) 93.7817 calculate D2E/DX2 analytically ! ! A28 A(3,15,16) 124.3832 calculate D2E/DX2 analytically ! ! A29 A(3,15,17) 122.2694 calculate D2E/DX2 analytically ! ! A30 A(11,15,17) 102.8142 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 113.1556 calculate D2E/DX2 analytically ! ! A32 A(11,19,12) 98.4302 calculate D2E/DX2 analytically ! ! A33 A(11,19,18) 126.9189 calculate D2E/DX2 analytically ! ! A34 A(12,19,18) 100.3334 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8463 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -173.6284 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.8022 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) 7.4157 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.1804 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -178.8917 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9065 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0213 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.3957 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -173.5483 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 172.3094 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,15) -0.8433 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,13) -154.4839 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,14) -5.3256 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,19) 107.6205 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,13) 33.0113 calculate D2E/DX2 analytically ! ! D17 D(3,2,12,14) -177.8304 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,19) -64.8843 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 1.3607 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.1398 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,5) 174.5744 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,8) -5.926 calculate D2E/DX2 analytically ! ! D23 D(2,3,15,11) 58.7255 calculate D2E/DX2 analytically ! ! D24 D(2,3,15,16) -18.9215 calculate D2E/DX2 analytically ! ! D25 D(2,3,15,17) 166.4603 calculate D2E/DX2 analytically ! ! D26 D(4,3,15,11) -114.2687 calculate D2E/DX2 analytically ! ! D27 D(4,3,15,16) 168.0843 calculate D2E/DX2 analytically ! ! D28 D(4,3,15,17) -6.5339 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -1.0838 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.1232 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.4383 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.3547 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.2058 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.8636 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.595 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.3355 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,3) -56.9467 calculate D2E/DX2 analytically ! ! D38 D(19,11,15,17) 178.7366 calculate D2E/DX2 analytically ! ! D39 D(15,11,19,12) 4.4826 calculate D2E/DX2 analytically ! ! D40 D(15,11,19,18) -105.2826 calculate D2E/DX2 analytically ! ! D41 D(16,11,19,12) 31.6241 calculate D2E/DX2 analytically ! ! D42 D(16,11,19,18) -78.1412 calculate D2E/DX2 analytically ! ! D43 D(2,12,19,11) 49.7871 calculate D2E/DX2 analytically ! ! D44 D(2,12,19,18) 179.8987 calculate D2E/DX2 analytically ! ! D45 D(13,12,19,11) -72.7406 calculate D2E/DX2 analytically ! ! D46 D(13,12,19,18) 57.371 calculate D2E/DX2 analytically ! ! D47 D(14,12,19,11) 175.6737 calculate D2E/DX2 analytically ! ! D48 D(14,12,19,18) -54.2147 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497453 -1.560368 0.146997 2 6 0 -0.552612 -0.559634 0.628046 3 6 0 -0.919759 0.844648 0.481555 4 6 0 -2.202016 1.157386 -0.143502 5 6 0 -3.048683 0.183999 -0.554850 6 6 0 -2.685474 -1.208794 -0.402602 7 1 0 -1.215886 -2.606487 0.263759 8 1 0 -2.452925 2.212830 -0.257525 9 1 0 -4.010804 0.413819 -1.008113 10 1 0 -3.398581 -1.959090 -0.745591 11 8 0 1.466525 1.153604 -0.657591 12 6 0 0.702611 -0.934493 1.062499 13 1 0 1.263272 -0.333679 1.779540 14 1 0 0.978230 -1.983236 1.135085 15 6 0 -0.037363 1.843517 0.786219 16 1 0 0.839752 1.716045 1.409103 17 1 0 -0.202483 2.872002 0.488251 18 8 0 3.272060 -0.608275 -0.086683 19 16 0 1.983453 -0.205775 -0.571030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457944 0.000000 3 C 2.495949 1.458857 0.000000 4 C 2.822585 2.502794 1.460371 0.000000 5 C 2.437564 2.860525 2.458233 1.354081 0.000000 6 C 1.355381 2.456165 2.848878 2.428924 1.447402 7 H 1.089623 2.182257 3.470657 3.912167 3.437452 8 H 3.913258 3.475915 2.183749 1.090834 2.135295 9 H 3.398327 3.947622 3.458220 2.138261 1.088091 10 H 2.137751 3.456139 3.938451 3.392153 2.179826 11 O 4.098557 2.943631 2.662228 3.704389 4.619285 12 C 2.463766 1.380164 2.476878 3.777202 4.235451 13 H 3.433885 2.162043 2.799794 4.234334 4.930550 14 H 2.698915 2.151095 3.467909 4.648898 4.875327 15 C 3.758577 2.462851 1.367180 2.453748 3.690598 16 H 4.217857 2.779828 2.171533 3.460496 4.617814 17 H 4.630260 3.452283 2.150510 2.708718 4.051453 18 O 4.869224 3.891185 4.472720 5.752069 6.387384 19 S 3.803576 2.827477 3.261896 4.422572 5.047235 6 7 8 9 10 6 C 0.000000 7 H 2.134777 0.000000 8 H 3.432585 5.002781 0.000000 9 H 2.180829 4.307142 2.495358 0.000000 10 H 1.090462 2.490395 4.305507 2.464636 0.000000 11 O 4.783831 4.709830 4.079718 5.538166 5.776319 12 C 3.701470 2.667242 4.648173 5.321810 4.597691 13 H 4.595668 3.689102 4.944134 6.012124 5.545369 14 H 4.048082 2.441679 5.596352 5.935455 4.763822 15 C 4.212172 4.632971 2.657204 4.588235 5.301325 16 H 4.925868 4.921559 3.723730 5.573744 6.009392 17 H 4.859193 5.575951 2.460727 4.773372 5.922572 18 O 5.996052 4.925172 6.384612 7.411735 6.837859 19 S 4.778420 4.086081 5.062547 6.042024 5.663115 11 12 13 14 15 11 O 0.000000 12 C 2.811125 0.000000 13 H 2.862329 1.090626 0.000000 14 H 3.645804 1.086783 1.793770 0.000000 15 C 2.195961 2.888119 2.723696 3.974566 0.000000 16 H 2.231683 2.676620 2.125550 3.712000 1.083312 17 H 2.655453 3.954537 3.753965 5.038434 1.083435 18 O 2.586525 2.833568 2.755616 2.940220 4.210169 19 S 1.456921 2.200001 2.461747 2.660953 3.182046 16 17 18 19 16 H 0.000000 17 H 1.808441 0.000000 18 O 3.681842 4.951295 0.000000 19 S 2.987034 3.920855 1.434262 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497453 -1.560368 0.146997 2 6 0 -0.552612 -0.559634 0.628046 3 6 0 -0.919759 0.844648 0.481555 4 6 0 -2.202016 1.157386 -0.143502 5 6 0 -3.048683 0.183999 -0.554850 6 6 0 -2.685474 -1.208794 -0.402602 7 1 0 -1.215886 -2.606487 0.263759 8 1 0 -2.452925 2.212830 -0.257525 9 1 0 -4.010804 0.413819 -1.008113 10 1 0 -3.398581 -1.959090 -0.745591 11 8 0 1.466525 1.153604 -0.657591 12 6 0 0.702611 -0.934493 1.062499 13 1 0 1.263272 -0.333679 1.779540 14 1 0 0.978230 -1.983236 1.135085 15 6 0 -0.037363 1.843517 0.786219 16 1 0 0.839752 1.716045 1.409103 17 1 0 -0.202483 2.872002 0.488251 18 8 0 3.272060 -0.608275 -0.086683 19 16 0 1.983453 -0.205775 -0.571030 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0474397 0.6892919 0.5880223 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3596000434 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=1902639. 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) = -0.224852712051E-02 A.U. after 21 cycles NFock= 20 Conv=0.93D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.58D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.33D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.53D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.58D-07 Max=1.55D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.25D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=4.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16211 -1.10513 -1.06881 -1.02199 -0.99732 Alpha occ. eigenvalues -- -0.90993 -0.85402 -0.78068 -0.74662 -0.71453 Alpha occ. eigenvalues -- -0.64044 -0.61699 -0.59771 -0.55789 -0.54406 Alpha occ. eigenvalues -- -0.53642 -0.53548 -0.51692 -0.51551 -0.49674 Alpha occ. eigenvalues -- -0.48284 -0.46161 -0.44064 -0.43551 -0.42095 Alpha occ. eigenvalues -- -0.40502 -0.38466 -0.34617 -0.30996 Alpha virt. eigenvalues -- -0.04884 -0.00646 0.02406 0.03152 0.04330 Alpha virt. eigenvalues -- 0.08552 0.10224 0.13378 0.13543 0.15074 Alpha virt. eigenvalues -- 0.16063 0.17355 0.18042 0.18548 0.19775 Alpha virt. eigenvalues -- 0.20201 0.20583 0.20759 0.20852 0.21498 Alpha virt. eigenvalues -- 0.21671 0.21813 0.22901 0.28279 0.29170 Alpha virt. eigenvalues -- 0.29905 0.30221 0.33450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.265609 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.787293 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.126995 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.071424 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.218690 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047380 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.837413 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843747 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857457 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.667806 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.555569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.813409 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.818684 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.099315 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847463 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851410 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.661856 19 S 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 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.773987 Mulliken charges: 1 1 C -0.265609 2 C 0.212707 3 C -0.126995 4 C -0.071424 5 C -0.218690 6 C -0.047380 7 H 0.162587 8 H 0.145509 9 H 0.156253 10 H 0.142543 11 O -0.667806 12 C -0.555569 13 H 0.186591 14 H 0.181316 15 C -0.099315 16 H 0.152537 17 H 0.148590 18 O -0.661856 19 S 1.226013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.103023 2 C 0.212707 3 C -0.126995 4 C 0.074085 5 C -0.062437 6 C 0.095163 11 O -0.667806 12 C -0.187662 15 C 0.201811 18 O -0.661856 19 S 1.226013 APT charges: 1 1 C -0.265609 2 C 0.212707 3 C -0.126995 4 C -0.071424 5 C -0.218690 6 C -0.047380 7 H 0.162587 8 H 0.145509 9 H 0.156253 10 H 0.142543 11 O -0.667806 12 C -0.555569 13 H 0.186591 14 H 0.181316 15 C -0.099315 16 H 0.152537 17 H 0.148590 18 O -0.661856 19 S 1.226013 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.103023 2 C 0.212707 3 C -0.126995 4 C 0.074085 5 C -0.062437 6 C 0.095163 11 O -0.667806 12 C -0.187662 15 C 0.201811 18 O -0.661856 19 S 1.226013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7125 Y= 0.2290 Z= 0.0246 Tot= 3.7197 N-N= 3.373596000434D+02 E-N=-6.032271743169D+02 KE=-3.428318696906D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.938 -13.685 106.309 16.988 -2.029 37.646 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042189 -0.000018531 -0.000020326 2 6 0.000004641 0.000021096 0.000019327 3 6 -0.000015211 -0.000042659 -0.000021141 4 6 -0.000047723 -0.000007816 -0.000023006 5 6 0.000023478 0.000037128 0.000011358 6 6 0.000030652 -0.000028066 0.000014289 7 1 0.000010711 0.000013309 0.000001954 8 1 0.000018838 -0.000008163 0.000008894 9 1 -0.000001747 -0.000014654 0.000000821 10 1 -0.000005195 0.000015564 -0.000002741 11 8 -0.002548428 0.001156216 0.002409553 12 6 -0.004623244 -0.002599851 0.005928961 13 1 -0.000013630 -0.000011917 -0.000012539 14 1 0.000001992 -0.000020053 -0.000012095 15 6 0.002588332 -0.001105765 -0.002371285 16 1 -0.000030129 -0.000012951 0.000004288 17 1 -0.000001119 -0.000007613 -0.000025736 18 8 0.000052844 -0.000024208 0.000026326 19 16 0.004597126 0.002658933 -0.005936901 ------------------------------------------------------------------- Cartesian Forces: Max 0.005936901 RMS 0.001643380 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007137426 RMS 0.000800261 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02182 0.00264 0.00603 0.00845 0.01059 Eigenvalues --- 0.01218 0.01497 0.01632 0.01911 0.02129 Eigenvalues --- 0.02155 0.02292 0.02355 0.02841 0.03040 Eigenvalues --- 0.03111 0.03376 0.03987 0.04523 0.05114 Eigenvalues --- 0.06104 0.06557 0.07468 0.08328 0.10326 Eigenvalues --- 0.10936 0.10994 0.11109 0.11183 0.13963 Eigenvalues --- 0.14806 0.15021 0.16451 0.24064 0.25739 Eigenvalues --- 0.26129 0.26215 0.27128 0.27247 0.27681 Eigenvalues --- 0.28004 0.32004 0.36180 0.39611 0.41943 Eigenvalues --- 0.44452 0.50267 0.59669 0.62876 0.63977 Eigenvalues --- 0.70658 Eigenvectors required to have negative eigenvalues: R13 R18 D24 D27 D16 1 -0.70716 -0.39164 -0.26781 -0.23377 0.19942 R14 D13 A25 A30 R15 1 -0.16201 0.15633 0.10442 -0.09849 0.09213 RFO step: Lambda0=1.131037717D-05 Lambda=-2.42519439D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.982 Iteration 1 RMS(Cart)= 0.03748171 RMS(Int)= 0.00222988 Iteration 2 RMS(Cart)= 0.00299220 RMS(Int)= 0.00048950 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00048950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75512 0.00001 0.00000 0.00643 0.00644 2.76156 R2 2.56130 -0.00003 0.00000 -0.00266 -0.00265 2.55865 R3 2.05909 -0.00001 0.00000 -0.00053 -0.00053 2.05856 R4 2.75684 -0.00005 0.00000 0.00325 0.00366 2.76050 R5 2.60813 -0.00022 0.00000 -0.01667 -0.01638 2.59175 R6 2.75970 0.00001 0.00000 -0.00102 -0.00102 2.75868 R7 2.58360 0.00020 0.00000 0.00182 0.00195 2.58555 R8 2.55884 -0.00003 0.00000 -0.00074 -0.00075 2.55809 R9 2.06138 -0.00001 0.00000 -0.00029 -0.00029 2.06109 R10 2.73519 0.00000 0.00000 0.00208 0.00207 2.73727 R11 2.05619 0.00000 0.00000 -0.00057 -0.00057 2.05562 R12 2.06067 -0.00001 0.00000 -0.00042 -0.00042 2.06025 R13 4.14977 -0.00247 0.00000 -0.16022 -0.16035 3.98941 R14 4.21727 -0.00045 0.00000 -0.03497 -0.03482 4.18245 R15 2.75318 0.00013 0.00000 -0.00778 -0.00816 2.74502 R16 2.06099 -0.00002 0.00000 -0.00972 -0.00972 2.05126 R17 2.05372 0.00002 0.00000 -0.00754 -0.00754 2.04618 R18 4.15740 0.00714 0.00000 0.22309 0.22283 4.38023 R19 2.04716 0.00007 0.00000 0.00059 0.00052 2.04769 R20 2.04740 0.00000 0.00000 0.00003 0.00003 2.04742 R21 2.71036 0.00006 0.00000 -0.01066 -0.01066 2.69970 A1 2.12209 -0.00001 0.00000 0.00064 0.00069 2.12278 A2 2.04449 -0.00001 0.00000 -0.00263 -0.00266 2.04183 A3 2.11646 0.00002 0.00000 0.00197 0.00194 2.11840 A4 2.05386 0.00003 0.00000 -0.00292 -0.00302 2.05084 A5 2.10230 0.00017 0.00000 0.00092 0.00074 2.10304 A6 2.11992 -0.00020 0.00000 0.00207 0.00238 2.12230 A7 2.06019 -0.00003 0.00000 0.00122 0.00120 2.06139 A8 2.11585 0.00023 0.00000 -0.00427 -0.00412 2.11173 A9 2.10089 -0.00020 0.00000 0.00198 0.00182 2.10271 A10 2.12362 0.00001 0.00000 0.00045 0.00047 2.12409 A11 2.04194 -0.00002 0.00000 -0.00061 -0.00062 2.04132 A12 2.11760 0.00001 0.00000 0.00015 0.00014 2.11773 A13 2.09772 0.00000 0.00000 0.00018 0.00020 2.09791 A14 2.12657 0.00001 0.00000 0.00074 0.00073 2.12730 A15 2.05890 -0.00002 0.00000 -0.00091 -0.00092 2.05797 A16 2.10855 -0.00001 0.00000 0.00040 0.00044 2.10899 A17 2.12031 0.00002 0.00000 0.00093 0.00091 2.12122 A18 2.05433 -0.00001 0.00000 -0.00133 -0.00135 2.05297 A19 2.09101 0.00074 0.00000 0.02934 0.02851 2.11952 A20 1.85436 0.00041 0.00000 0.01613 0.01666 1.87102 A21 2.12336 0.00012 0.00000 0.02370 0.02043 2.14378 A22 2.11037 0.00008 0.00000 0.01634 0.01491 2.12528 A23 1.77808 -0.00093 0.00000 -0.04874 -0.04800 1.73008 A24 1.93619 -0.00005 0.00000 0.01198 0.01045 1.94665 A25 1.57720 0.00000 0.00000 -0.05692 -0.05635 1.52085 A26 1.79423 0.00071 0.00000 0.00297 0.00307 1.79730 A27 1.63680 0.00055 0.00000 0.02437 0.02478 1.66158 A28 2.17090 -0.00012 0.00000 -0.00359 -0.00414 2.16676 A29 2.13400 -0.00007 0.00000 -0.00085 -0.00064 2.13336 A30 1.79445 -0.00087 0.00000 -0.05084 -0.05128 1.74316 A31 1.97494 0.00014 0.00000 0.00178 0.00157 1.97651 A32 1.71793 -0.00090 0.00000 -0.02396 -0.02445 1.69348 A33 2.21515 0.00007 0.00000 0.02615 0.02604 2.24119 A34 1.75115 0.00047 0.00000 -0.01327 -0.01252 1.73863 D1 -0.01477 -0.00017 0.00000 0.00059 0.00059 -0.01418 D2 -3.03039 -0.00016 0.00000 -0.00021 -0.00039 -3.03078 D3 -3.13814 -0.00008 0.00000 0.00231 0.00234 -3.13580 D4 0.12943 -0.00007 0.00000 0.00151 0.00136 0.13079 D5 0.02060 0.00000 0.00000 0.00030 0.00026 0.02086 D6 -3.12225 0.00006 0.00000 0.00064 0.00065 -3.12160 D7 -3.13996 -0.00010 0.00000 -0.00154 -0.00162 -3.14158 D8 0.00037 -0.00004 0.00000 -0.00120 -0.00123 -0.00086 D9 -0.00691 0.00025 0.00000 -0.00159 -0.00153 -0.00843 D10 -3.02899 0.00026 0.00000 0.00838 0.00831 -3.02068 D11 3.00737 0.00027 0.00000 -0.00087 -0.00066 3.00670 D12 -0.01472 0.00028 0.00000 0.00910 0.00918 -0.00554 D13 -2.69625 0.00001 0.00000 -0.06532 -0.06585 -2.76210 D14 -0.09295 0.00033 0.00000 0.05279 0.05315 -0.03980 D15 1.87833 0.00059 0.00000 0.02837 0.02848 1.90681 D16 0.57616 0.00000 0.00000 -0.06579 -0.06647 0.50968 D17 -3.10373 0.00032 0.00000 0.05232 0.05253 -3.05120 D18 -1.13244 0.00058 0.00000 0.02790 0.02785 -1.10460 D19 0.02375 -0.00018 0.00000 0.00182 0.00173 0.02548 D20 -3.12658 -0.00008 0.00000 0.00051 0.00045 -3.12613 D21 3.04690 -0.00015 0.00000 -0.00851 -0.00848 3.03842 D22 -0.10343 -0.00006 0.00000 -0.00982 -0.00976 -0.11319 D23 1.02495 0.00104 0.00000 0.04153 0.04205 1.06700 D24 -0.33024 -0.00039 0.00000 -0.04086 -0.04066 -0.37091 D25 2.90528 0.00035 0.00000 -0.00372 -0.00342 2.90186 D26 -1.99437 0.00104 0.00000 0.05180 0.05218 -1.94219 D27 2.93362 -0.00040 0.00000 -0.03059 -0.03054 2.90309 D28 -0.11404 0.00034 0.00000 0.00655 0.00670 -0.10734 D29 -0.01892 0.00001 0.00000 -0.00096 -0.00091 -0.01983 D30 3.12629 0.00006 0.00000 -0.00197 -0.00194 3.12435 D31 3.13179 -0.00009 0.00000 0.00041 0.00043 3.13221 D32 -0.00619 -0.00004 0.00000 -0.00060 -0.00060 -0.00679 D33 -0.00359 0.00008 0.00000 -0.00014 -0.00012 -0.00371 D34 3.13921 0.00003 0.00000 -0.00047 -0.00049 3.13872 D35 3.13452 0.00004 0.00000 0.00084 0.00087 3.13540 D36 -0.00586 -0.00002 0.00000 0.00051 0.00050 -0.00536 D37 -0.99391 -0.00009 0.00000 0.00280 0.00316 -0.99075 D38 3.11954 0.00001 0.00000 0.00785 0.00836 3.12790 D39 0.07824 0.00001 0.00000 -0.01400 -0.01405 0.06419 D40 -1.83753 0.00012 0.00000 0.01276 0.01303 -1.82450 D41 0.55194 0.00015 0.00000 -0.00329 -0.00323 0.54871 D42 -1.36382 0.00027 0.00000 0.02348 0.02385 -1.33997 D43 0.86895 0.00012 0.00000 0.01219 0.01269 0.88164 D44 3.13983 0.00003 0.00000 0.02697 0.02787 -3.11549 D45 -1.26956 0.00013 0.00000 0.00907 0.00789 -1.26167 D46 1.00131 0.00004 0.00000 0.02385 0.02307 1.02438 D47 3.06608 0.00011 0.00000 0.01049 0.01032 3.07640 D48 -0.94622 0.00003 0.00000 0.02527 0.02550 -0.92073 Item Value Threshold Converged? Maximum Force 0.007137 0.000450 NO RMS Force 0.000800 0.000300 NO Maximum Displacement 0.159847 0.001800 NO RMS Displacement 0.039453 0.001200 NO Predicted change in Energy=-1.346606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514221 -1.572052 0.170600 2 6 0 -0.561693 -0.576200 0.656937 3 6 0 -0.912871 0.831754 0.488831 4 6 0 -2.180716 1.151636 -0.160282 5 6 0 -3.032249 0.183956 -0.573737 6 6 0 -2.688022 -1.212329 -0.400403 7 1 0 -1.246457 -2.619354 0.305242 8 1 0 -2.417266 2.208489 -0.289460 9 1 0 -3.984798 0.419086 -1.043469 10 1 0 -3.405759 -1.956641 -0.746051 11 8 0 1.423363 1.211516 -0.629332 12 6 0 0.674004 -0.959202 1.112309 13 1 0 1.270381 -0.346888 1.781395 14 1 0 0.966361 -2.000686 1.160034 15 6 0 -0.017230 1.821862 0.788037 16 1 0 0.832471 1.694218 1.448249 17 1 0 -0.164056 2.848235 0.473614 18 8 0 3.264588 -0.557588 -0.171270 19 16 0 1.976034 -0.131791 -0.617677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461354 0.000000 3 C 2.498235 1.460794 0.000000 4 C 2.823504 2.504895 1.459829 0.000000 5 C 2.437625 2.862873 2.457734 1.353683 0.000000 6 C 1.353978 2.458436 2.849593 2.429681 1.448499 7 H 1.089342 2.183362 3.472050 3.912788 3.438052 8 H 3.914032 3.477545 2.182738 1.090680 2.134889 9 H 3.397403 3.949636 3.457597 2.138074 1.087788 10 H 2.136837 3.458714 3.938854 3.391937 2.179761 11 O 4.125232 2.964939 2.617727 3.634965 4.572903 12 C 2.459823 1.371496 2.472735 3.771544 4.229169 13 H 3.442339 2.161824 2.797590 4.233881 4.933667 14 H 2.704809 2.148771 3.464786 4.645908 4.875193 15 C 3.760434 2.462586 1.368214 2.455439 3.691544 16 H 4.219937 2.779328 2.170378 3.458476 4.615774 17 H 4.631814 3.452314 2.151081 2.710570 4.052389 18 O 4.897246 3.914933 4.451648 5.707267 6.353111 19 S 3.857150 2.874404 3.240147 4.374352 5.018418 6 7 8 9 10 6 C 0.000000 7 H 2.134423 0.000000 8 H 3.433310 5.003252 0.000000 9 H 2.180980 4.306929 2.495526 0.000000 10 H 1.090238 2.491383 4.305102 2.463295 0.000000 11 O 4.778171 4.762030 3.982449 5.481574 5.776786 12 C 3.695347 2.663763 4.642755 5.315213 4.592696 13 H 4.601977 3.698324 4.941370 6.015271 5.553879 14 H 4.051048 2.451527 5.591702 5.935040 4.769752 15 C 4.213293 4.633410 2.659070 4.589530 5.302135 16 H 4.925383 4.922937 3.720873 5.571418 6.008853 17 H 4.860298 5.576241 2.463435 4.774974 5.923095 18 O 5.992892 4.982717 6.320492 7.366696 6.839681 19 S 4.792514 4.174230 4.988559 6.001356 5.684210 11 12 13 14 15 11 O 0.000000 12 C 2.882163 0.000000 13 H 2.874654 1.085481 0.000000 14 H 3.705256 1.082793 1.792642 0.000000 15 C 2.111106 2.883968 2.710753 3.964557 0.000000 16 H 2.213255 2.679291 2.113969 3.708546 1.083589 17 H 2.532832 3.950550 3.738544 5.026037 1.083448 18 O 2.594159 2.918902 2.798956 3.022705 4.165620 19 S 1.452603 2.317917 2.509932 2.769921 3.125044 16 17 18 19 16 H 0.000000 17 H 1.809622 0.000000 18 O 3.688993 4.875561 0.000000 19 S 2.984978 3.827722 1.428619 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545073 -1.557780 0.131419 2 6 0 -0.575279 -0.593938 0.647234 3 6 0 -0.894251 0.824722 0.507306 4 6 0 -2.149219 1.186461 -0.144846 5 6 0 -3.018057 0.246970 -0.586361 6 6 0 -2.705826 -1.159989 -0.441006 7 1 0 -1.301350 -2.613398 0.245151 8 1 0 -2.361577 2.250822 -0.252653 9 1 0 -3.961199 0.513158 -1.058495 10 1 0 -3.436618 -1.880638 -0.808738 11 8 0 1.459194 1.177378 -0.583303 12 6 0 0.647835 -1.013834 1.104048 13 1 0 1.251655 -0.429511 1.791243 14 1 0 0.917016 -2.062282 1.131213 15 6 0 0.020149 1.788155 0.835454 16 1 0 0.861181 1.627504 1.499548 17 1 0 -0.101585 2.824120 0.542508 18 8 0 3.257453 -0.641315 -0.149393 19 16 0 1.982352 -0.177679 -0.596731 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0159293 0.6910878 0.5917177 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3344261612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 -0.015801 0.000615 0.006777 Ang= -1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.365093509038E-02 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9999 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 0.000235499 0.000119050 0.000205671 2 6 -0.001191293 0.000429643 -0.000653782 3 6 -0.000428240 -0.000461191 0.000105845 4 6 0.000186596 0.000007821 0.000059301 5 6 -0.000037031 -0.000161181 -0.000032693 6 6 -0.000154902 0.000127035 -0.000072441 7 1 -0.000003858 0.000000553 0.000002239 8 1 -0.000004524 -0.000001470 0.000013924 9 1 -0.000001264 -0.000004391 0.000005026 10 1 0.000003732 0.000004295 -0.000008077 11 8 -0.000348173 0.000611832 0.000137917 12 6 -0.000332619 -0.000981997 0.001481052 13 1 0.000207645 0.000230990 0.000202246 14 1 -0.000055880 -0.000413071 0.000285192 15 6 0.000551322 0.000060480 -0.000296342 16 1 -0.000000573 0.000030094 0.000095688 17 1 -0.000118306 0.000084913 0.000065314 18 8 0.000299337 -0.000191457 0.000079359 19 16 0.001192531 0.000508050 -0.001675438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001675438 RMS 0.000456712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002026357 RMS 0.000263642 Search for a saddle point. Step number 2 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02175 0.00272 0.00604 0.00847 0.01059 Eigenvalues --- 0.01219 0.01467 0.01617 0.01908 0.02130 Eigenvalues --- 0.02155 0.02294 0.02358 0.02841 0.03040 Eigenvalues --- 0.03109 0.03363 0.03974 0.04506 0.05109 Eigenvalues --- 0.06102 0.06544 0.07351 0.08306 0.10325 Eigenvalues --- 0.10935 0.10984 0.11107 0.11178 0.13957 Eigenvalues --- 0.14806 0.15021 0.16450 0.24048 0.25738 Eigenvalues --- 0.26128 0.26215 0.27126 0.27244 0.27677 Eigenvalues --- 0.28004 0.31986 0.36153 0.39610 0.41939 Eigenvalues --- 0.44444 0.50259 0.59645 0.62852 0.63974 Eigenvalues --- 0.70654 Eigenvectors required to have negative eigenvalues: R13 R18 D24 D27 D16 1 -0.69122 -0.41453 -0.26271 -0.23009 0.21172 D13 R14 A25 R15 A30 1 0.16852 -0.15829 0.10903 0.09339 -0.09326 RFO step: Lambda0=1.268340710D-05 Lambda=-1.45101266D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01179258 RMS(Int)= 0.00008713 Iteration 2 RMS(Cart)= 0.00007659 RMS(Int)= 0.00002964 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76156 -0.00020 0.00000 -0.00030 -0.00030 2.76126 R2 2.55865 0.00013 0.00000 0.00038 0.00038 2.55903 R3 2.05856 0.00000 0.00000 -0.00013 -0.00013 2.05843 R4 2.76050 -0.00024 0.00000 -0.00189 -0.00186 2.75864 R5 2.59175 0.00111 0.00000 0.00034 0.00036 2.59211 R6 2.75868 -0.00011 0.00000 -0.00164 -0.00164 2.75704 R7 2.58555 0.00047 0.00000 0.00330 0.00332 2.58887 R8 2.55809 0.00008 0.00000 0.00071 0.00071 2.55880 R9 2.06109 0.00000 0.00000 -0.00007 -0.00007 2.06102 R10 2.73727 -0.00014 0.00000 -0.00068 -0.00068 2.73659 R11 2.05562 0.00000 0.00000 -0.00017 -0.00017 2.05545 R12 2.06025 0.00000 0.00000 -0.00013 -0.00013 2.06012 R13 3.98941 -0.00003 0.00000 -0.05423 -0.05424 3.93517 R14 4.18245 0.00000 0.00000 -0.00970 -0.00970 4.17275 R15 2.74502 0.00061 0.00000 0.00149 0.00146 2.74648 R16 2.05126 0.00037 0.00000 -0.00065 -0.00065 2.05062 R17 2.04618 0.00039 0.00000 -0.00051 -0.00051 2.04567 R18 4.38023 0.00203 0.00000 0.05107 0.05105 4.43128 R19 2.04769 0.00007 0.00000 0.00042 0.00042 2.04811 R20 2.04742 0.00008 0.00000 0.00040 0.00040 2.04782 R21 2.69970 0.00035 0.00000 -0.00139 -0.00139 2.69831 A1 2.12278 0.00001 0.00000 -0.00026 -0.00026 2.12252 A2 2.04183 0.00000 0.00000 0.00013 0.00013 2.04196 A3 2.11840 -0.00001 0.00000 0.00013 0.00013 2.11853 A4 2.05084 0.00006 0.00000 0.00015 0.00014 2.05098 A5 2.10304 0.00000 0.00000 0.00016 0.00016 2.10320 A6 2.12230 -0.00005 0.00000 -0.00003 -0.00003 2.12227 A7 2.06139 0.00000 0.00000 0.00060 0.00060 2.06199 A8 2.11173 0.00007 0.00000 -0.00146 -0.00145 2.11028 A9 2.10271 -0.00007 0.00000 0.00040 0.00039 2.10311 A10 2.12409 0.00002 0.00000 -0.00018 -0.00018 2.12391 A11 2.04132 -0.00001 0.00000 0.00051 0.00052 2.04183 A12 2.11773 -0.00001 0.00000 -0.00035 -0.00035 2.11738 A13 2.09791 -0.00004 0.00000 -0.00019 -0.00019 2.09772 A14 2.12730 0.00003 0.00000 -0.00011 -0.00011 2.12719 A15 2.05797 0.00002 0.00000 0.00030 0.00030 2.05828 A16 2.10899 -0.00005 0.00000 -0.00016 -0.00016 2.10883 A17 2.12122 0.00003 0.00000 -0.00007 -0.00007 2.12115 A18 2.05297 0.00002 0.00000 0.00023 0.00023 2.05321 A19 2.11952 0.00012 0.00000 0.00801 0.00793 2.12745 A20 1.87102 0.00010 0.00000 0.00571 0.00580 1.87682 A21 2.14378 -0.00001 0.00000 0.00244 0.00228 2.14607 A22 2.12528 -0.00004 0.00000 0.00189 0.00190 2.12718 A23 1.73008 -0.00012 0.00000 -0.01023 -0.01019 1.71989 A24 1.94665 0.00000 0.00000 0.00152 0.00152 1.94817 A25 1.52085 -0.00008 0.00000 -0.01402 -0.01401 1.50684 A26 1.79730 0.00033 0.00000 0.00968 0.00966 1.80696 A27 1.66158 0.00031 0.00000 0.00987 0.00990 1.67148 A28 2.16676 0.00002 0.00000 -0.00181 -0.00190 2.16486 A29 2.13336 -0.00007 0.00000 -0.00153 -0.00153 2.13183 A30 1.74316 -0.00013 0.00000 -0.01450 -0.01453 1.72863 A31 1.97651 0.00003 0.00000 0.00142 0.00137 1.97788 A32 1.69348 -0.00024 0.00000 -0.00680 -0.00683 1.68665 A33 2.24119 0.00014 0.00000 0.00598 0.00598 2.24718 A34 1.73863 0.00006 0.00000 -0.00316 -0.00312 1.73550 D1 -0.01418 0.00001 0.00000 0.00403 0.00403 -0.01015 D2 -3.03078 -0.00006 0.00000 0.00161 0.00160 -3.02918 D3 -3.13580 0.00001 0.00000 0.00367 0.00368 -3.13212 D4 0.13079 -0.00005 0.00000 0.00126 0.00125 0.13203 D5 0.02086 -0.00002 0.00000 -0.00069 -0.00070 0.02016 D6 -3.12160 -0.00001 0.00000 -0.00068 -0.00068 -3.12228 D7 -3.14158 -0.00003 0.00000 -0.00032 -0.00033 3.14128 D8 -0.00086 -0.00001 0.00000 -0.00031 -0.00031 -0.00117 D9 -0.00843 0.00002 0.00000 -0.00547 -0.00547 -0.01390 D10 -3.02068 0.00002 0.00000 -0.00153 -0.00154 -3.02222 D11 3.00670 0.00009 0.00000 -0.00301 -0.00299 3.00371 D12 -0.00554 0.00009 0.00000 0.00093 0.00094 -0.00460 D13 -2.76210 0.00005 0.00000 -0.01034 -0.01034 -2.77244 D14 -0.03980 -0.00009 0.00000 0.00737 0.00737 -0.03243 D15 1.90681 0.00022 0.00000 0.01277 0.01277 1.91958 D16 0.50968 -0.00003 0.00000 -0.01287 -0.01289 0.49679 D17 -3.05120 -0.00017 0.00000 0.00484 0.00482 -3.04638 D18 -1.10460 0.00014 0.00000 0.01024 0.01022 -1.09437 D19 0.02548 -0.00003 0.00000 0.00389 0.00388 0.02936 D20 -3.12613 -0.00002 0.00000 0.00275 0.00274 -3.12339 D21 3.03842 -0.00002 0.00000 -0.00018 -0.00018 3.03824 D22 -0.11319 -0.00001 0.00000 -0.00132 -0.00131 -0.11450 D23 1.06700 0.00015 0.00000 0.01017 0.01022 1.07722 D24 -0.37091 -0.00006 0.00000 -0.02005 -0.02003 -0.39094 D25 2.90186 0.00018 0.00000 -0.00111 -0.00109 2.90077 D26 -1.94219 0.00014 0.00000 0.01420 0.01423 -1.92795 D27 2.90309 -0.00007 0.00000 -0.01602 -0.01602 2.88707 D28 -0.10734 0.00017 0.00000 0.00291 0.00293 -0.10441 D29 -0.01983 0.00001 0.00000 -0.00050 -0.00050 -0.02033 D30 3.12435 0.00001 0.00000 -0.00107 -0.00107 3.12328 D31 3.13221 0.00000 0.00000 0.00068 0.00068 3.13290 D32 -0.00679 0.00000 0.00000 0.00011 0.00011 -0.00668 D33 -0.00371 0.00001 0.00000 -0.00117 -0.00117 -0.00488 D34 3.13872 0.00000 0.00000 -0.00119 -0.00119 3.13753 D35 3.13540 0.00002 0.00000 -0.00062 -0.00062 3.13478 D36 -0.00536 0.00000 0.00000 -0.00064 -0.00064 -0.00600 D37 -0.99075 0.00002 0.00000 0.00417 0.00417 -0.98658 D38 3.12790 0.00004 0.00000 0.00638 0.00644 3.13434 D39 0.06419 -0.00007 0.00000 -0.00646 -0.00648 0.05771 D40 -1.82450 0.00001 0.00000 0.00138 0.00139 -1.82311 D41 0.54871 -0.00004 0.00000 -0.00230 -0.00230 0.54641 D42 -1.33997 0.00004 0.00000 0.00553 0.00556 -1.33441 D43 0.88164 -0.00006 0.00000 0.00445 0.00447 0.88611 D44 -3.11549 0.00002 0.00000 0.00756 0.00762 -3.10787 D45 -1.26167 -0.00003 0.00000 0.00466 0.00456 -1.25711 D46 1.02438 0.00005 0.00000 0.00777 0.00771 1.03209 D47 3.07640 -0.00002 0.00000 0.00595 0.00593 3.08233 D48 -0.92073 0.00006 0.00000 0.00905 0.00907 -0.91166 Item Value Threshold Converged? Maximum Force 0.002026 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.043685 0.001800 NO RMS Displacement 0.011797 0.001200 NO Predicted change in Energy=-6.680694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519958 -1.575228 0.177891 2 6 0 -0.564325 -0.580930 0.660830 3 6 0 -0.910829 0.826680 0.488754 4 6 0 -2.173710 1.149362 -0.166674 5 6 0 -3.028302 0.183391 -0.579040 6 6 0 -2.690880 -1.213211 -0.398033 7 1 0 -1.257122 -2.622887 0.318747 8 1 0 -2.405608 2.206554 -0.301107 9 1 0 -3.978158 0.420773 -1.052863 10 1 0 -3.410862 -1.956127 -0.741797 11 8 0 1.413236 1.231618 -0.616446 12 6 0 0.669497 -0.966437 1.119727 13 1 0 1.272889 -0.351050 1.779077 14 1 0 0.962130 -2.007574 1.167169 15 6 0 -0.010066 1.814761 0.787321 16 1 0 0.827684 1.687941 1.463148 17 1 0 -0.152980 2.840679 0.468914 18 8 0 3.264069 -0.541622 -0.193011 19 16 0 1.975159 -0.108674 -0.629041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461195 0.000000 3 C 2.497366 1.459809 0.000000 4 C 2.823032 2.503756 1.458964 0.000000 5 C 2.437373 2.862281 2.457173 1.354059 0.000000 6 C 1.354181 2.458294 2.848882 2.429556 1.448141 7 H 1.089272 2.183249 3.471072 3.912241 3.437775 8 H 3.913527 3.476451 2.182268 1.090644 2.134991 9 H 3.397282 3.948976 3.456855 2.138272 1.087697 10 H 2.136921 3.458512 3.938075 3.391957 2.179536 11 O 4.136784 2.971113 2.605133 3.615970 4.563709 12 C 2.459957 1.371684 2.472009 3.770312 4.228668 13 H 3.444184 2.163025 2.796536 4.232756 4.934227 14 H 2.706723 2.149827 3.464278 4.645306 4.875769 15 C 3.760745 2.462222 1.369971 2.456464 3.692975 16 H 4.220376 2.780140 2.171092 3.457564 4.615499 17 H 4.631798 3.451586 2.151957 2.710696 4.053007 18 O 4.908443 3.922651 4.445990 5.694695 6.345754 19 S 3.875275 2.887174 3.233154 4.359994 5.012228 6 7 8 9 10 6 C 0.000000 7 H 2.134625 0.000000 8 H 3.433012 5.002673 0.000000 9 H 2.180777 4.306880 2.495409 0.000000 10 H 1.090170 2.491569 4.304957 2.463380 0.000000 11 O 4.782119 4.781486 3.953923 5.469466 5.783542 12 C 3.695487 2.664068 4.641434 5.314621 4.592830 13 H 4.603760 3.700644 4.939620 6.015737 5.555952 14 H 4.052820 2.454284 5.590739 5.935643 4.771777 15 C 4.214314 4.633296 2.660226 4.590778 5.303132 16 H 4.925543 4.923343 3.719641 5.570650 6.008850 17 H 4.860716 5.576041 2.463611 4.775326 5.923594 18 O 5.996206 5.003471 6.301539 7.356317 6.845195 19 S 4.800551 4.203238 4.965777 5.991821 5.695175 11 12 13 14 15 11 O 0.000000 12 C 2.898083 0.000000 13 H 2.874555 1.085139 0.000000 14 H 3.725204 1.082521 1.793063 0.000000 15 C 2.082404 2.882249 2.705603 3.962283 0.000000 16 H 2.208124 2.681172 2.110806 3.709785 1.083812 17 H 2.494015 3.948943 3.733197 5.023603 1.083658 18 O 2.597934 2.938631 2.808958 3.049267 4.151331 19 S 1.453375 2.344930 2.520112 2.803287 3.105930 16 17 18 19 16 H 0.000000 17 H 1.810803 0.000000 18 O 3.694562 4.853280 0.000000 19 S 2.986935 3.799100 1.427885 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561776 -1.555856 0.126899 2 6 0 -0.582978 -0.604156 0.647775 3 6 0 -0.886801 0.817331 0.513198 4 6 0 -2.132799 1.195427 -0.144910 5 6 0 -3.010535 0.267053 -0.593439 6 6 0 -2.715567 -1.143425 -0.449705 7 1 0 -1.330846 -2.614354 0.239886 8 1 0 -2.332600 2.262362 -0.250899 9 1 0 -3.948050 0.545569 -1.069441 10 1 0 -3.453036 -1.854829 -0.821881 11 8 0 1.459596 1.185773 -0.557031 12 6 0 0.634244 -1.038537 1.107340 13 1 0 1.248144 -0.460204 1.790118 14 1 0 0.896138 -2.088707 1.127438 15 6 0 0.038930 1.769712 0.849074 16 1 0 0.865445 1.599142 1.529095 17 1 0 -0.070880 2.808079 0.559159 18 8 0 3.253797 -0.652179 -0.167111 19 16 0 1.982641 -0.169444 -0.602983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0104805 0.6912656 0.5922186 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3322296788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005090 0.000133 0.002258 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.372522793049E-02 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9999 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 0.000055052 0.000035976 0.000043228 2 6 -0.000220718 0.000086019 -0.000053560 3 6 -0.000182209 -0.000242296 -0.000029067 4 6 0.000065058 -0.000002554 0.000048070 5 6 -0.000016407 -0.000048348 -0.000008552 6 6 -0.000027130 0.000038305 -0.000014119 7 1 -0.000001903 0.000002518 -0.000000982 8 1 -0.000000362 -0.000001980 0.000000323 9 1 0.000003080 -0.000001133 0.000000911 10 1 0.000000948 0.000000678 -0.000000834 11 8 -0.000047118 0.000229369 -0.000055381 12 6 -0.000010787 -0.000093754 0.000106962 13 1 0.000020418 0.000005519 0.000070244 14 1 -0.000089164 -0.000109701 0.000122686 15 6 0.000186952 0.000109370 -0.000093102 16 1 0.000008429 -0.000001242 0.000059715 17 1 -0.000092525 0.000069846 0.000078145 18 8 0.000066953 -0.000016828 0.000006655 19 16 0.000281433 -0.000059763 -0.000281343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281433 RMS 0.000096769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391090 RMS 0.000064322 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02122 0.00290 0.00604 0.00848 0.01059 Eigenvalues --- 0.01228 0.01373 0.01611 0.01896 0.02130 Eigenvalues --- 0.02156 0.02294 0.02359 0.02841 0.03039 Eigenvalues --- 0.03103 0.03339 0.03949 0.04490 0.05107 Eigenvalues --- 0.06097 0.06526 0.07249 0.08288 0.10323 Eigenvalues --- 0.10933 0.10975 0.11106 0.11175 0.13953 Eigenvalues --- 0.14806 0.15020 0.16449 0.24035 0.25738 Eigenvalues --- 0.26127 0.26215 0.27124 0.27241 0.27672 Eigenvalues --- 0.28004 0.31955 0.36109 0.39609 0.41929 Eigenvalues --- 0.44434 0.50249 0.59640 0.62821 0.63971 Eigenvalues --- 0.70653 Eigenvectors required to have negative eigenvalues: R13 R18 D24 D27 D16 1 -0.67378 -0.43433 -0.25687 -0.22655 0.22276 D13 R14 A25 R15 A30 1 0.17857 -0.15573 0.11659 0.09506 -0.08607 RFO step: Lambda0=7.697743104D-07 Lambda=-5.34624377D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192360 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76126 -0.00006 0.00000 -0.00017 -0.00017 2.76108 R2 2.55903 0.00002 0.00000 0.00014 0.00014 2.55917 R3 2.05843 0.00000 0.00000 -0.00003 -0.00003 2.05840 R4 2.75864 -0.00009 0.00000 -0.00076 -0.00076 2.75788 R5 2.59211 0.00015 0.00000 0.00030 0.00030 2.59241 R6 2.75704 -0.00005 0.00000 -0.00045 -0.00045 2.75659 R7 2.58887 0.00023 0.00000 0.00101 0.00101 2.58988 R8 2.55880 0.00002 0.00000 0.00021 0.00021 2.55901 R9 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06101 R10 2.73659 -0.00005 0.00000 -0.00026 -0.00026 2.73633 R11 2.05545 0.00000 0.00000 -0.00005 -0.00005 2.05540 R12 2.06012 0.00000 0.00000 -0.00002 -0.00002 2.06011 R13 3.93517 0.00007 0.00000 -0.00893 -0.00893 3.92624 R14 4.17275 0.00003 0.00000 -0.00195 -0.00195 4.17080 R15 2.74648 0.00027 0.00000 0.00098 0.00098 2.74746 R16 2.05062 0.00006 0.00000 -0.00009 -0.00009 2.05053 R17 2.04567 0.00009 0.00000 0.00011 0.00011 2.04578 R18 4.43128 0.00039 0.00000 0.00721 0.00721 4.43849 R19 2.04811 0.00003 0.00000 0.00018 0.00018 2.04829 R20 2.04782 0.00006 0.00000 0.00023 0.00023 2.04805 R21 2.69831 0.00007 0.00000 -0.00004 -0.00004 2.69827 A1 2.12252 0.00001 0.00000 -0.00004 -0.00004 2.12248 A2 2.04196 0.00000 0.00000 0.00011 0.00011 2.04207 A3 2.11853 0.00000 0.00000 -0.00007 -0.00007 2.11846 A4 2.05098 0.00001 0.00000 0.00002 0.00002 2.05100 A5 2.10320 -0.00002 0.00000 -0.00017 -0.00017 2.10303 A6 2.12227 0.00001 0.00000 0.00023 0.00023 2.12250 A7 2.06199 0.00001 0.00000 0.00022 0.00022 2.06221 A8 2.11028 0.00002 0.00000 -0.00009 -0.00009 2.11019 A9 2.10311 -0.00002 0.00000 -0.00014 -0.00014 2.10297 A10 2.12391 0.00001 0.00000 -0.00003 -0.00003 2.12388 A11 2.04183 0.00000 0.00000 0.00018 0.00018 2.04201 A12 2.11738 0.00000 0.00000 -0.00014 -0.00014 2.11724 A13 2.09772 -0.00002 0.00000 -0.00012 -0.00012 2.09760 A14 2.12719 0.00001 0.00000 -0.00002 -0.00002 2.12716 A15 2.05828 0.00001 0.00000 0.00014 0.00014 2.05842 A16 2.10883 -0.00001 0.00000 -0.00005 -0.00005 2.10878 A17 2.12115 0.00001 0.00000 -0.00005 -0.00005 2.12110 A18 2.05321 0.00001 0.00000 0.00010 0.00010 2.05331 A19 2.12745 -0.00001 0.00000 0.00094 0.00093 2.12838 A20 1.87682 0.00000 0.00000 -0.00021 -0.00021 1.87660 A21 2.14607 0.00000 0.00000 0.00052 0.00052 2.14658 A22 2.12718 -0.00005 0.00000 -0.00059 -0.00059 2.12659 A23 1.71989 0.00003 0.00000 -0.00085 -0.00085 1.71904 A24 1.94817 0.00001 0.00000 -0.00021 -0.00021 1.94796 A25 1.50684 -0.00001 0.00000 -0.00187 -0.00187 1.50497 A26 1.80696 0.00011 0.00000 0.00363 0.00363 1.81059 A27 1.67148 0.00007 0.00000 0.00156 0.00156 1.67304 A28 2.16486 -0.00001 0.00000 -0.00040 -0.00041 2.16445 A29 2.13183 -0.00001 0.00000 -0.00067 -0.00067 2.13116 A30 1.72863 0.00004 0.00000 0.00045 0.00046 1.72909 A31 1.97788 0.00001 0.00000 0.00036 0.00036 1.97824 A32 1.68665 -0.00005 0.00000 -0.00082 -0.00083 1.68582 A33 2.24718 0.00002 0.00000 -0.00001 -0.00001 2.24716 A34 1.73550 0.00003 0.00000 -0.00010 -0.00010 1.73540 D1 -0.01015 0.00000 0.00000 0.00021 0.00021 -0.00994 D2 -3.02918 -0.00002 0.00000 -0.00060 -0.00060 -3.02978 D3 -3.13212 0.00000 0.00000 0.00012 0.00012 -3.13200 D4 0.13203 -0.00002 0.00000 -0.00068 -0.00068 0.13135 D5 0.02016 -0.00001 0.00000 -0.00007 -0.00007 0.02010 D6 -3.12228 0.00000 0.00000 -0.00007 -0.00007 -3.12235 D7 3.14128 -0.00001 0.00000 0.00002 0.00002 3.14130 D8 -0.00117 0.00000 0.00000 0.00002 0.00002 -0.00115 D9 -0.01390 0.00001 0.00000 -0.00028 -0.00028 -0.01419 D10 -3.02222 0.00000 0.00000 -0.00019 -0.00019 -3.02240 D11 3.00371 0.00003 0.00000 0.00050 0.00050 3.00421 D12 -0.00460 0.00002 0.00000 0.00060 0.00060 -0.00401 D13 -2.77244 0.00006 0.00000 0.00026 0.00026 -2.77219 D14 -0.03243 -0.00008 0.00000 -0.00068 -0.00068 -0.03311 D15 1.91958 0.00005 0.00000 0.00298 0.00298 1.92255 D16 0.49679 0.00003 0.00000 -0.00057 -0.00057 0.49623 D17 -3.04638 -0.00011 0.00000 -0.00150 -0.00150 -3.04788 D18 -1.09437 0.00003 0.00000 0.00215 0.00215 -1.09222 D19 0.02936 -0.00001 0.00000 0.00023 0.00023 0.02959 D20 -3.12339 -0.00001 0.00000 0.00020 0.00020 -3.12318 D21 3.03824 0.00000 0.00000 0.00014 0.00014 3.03838 D22 -0.11450 0.00001 0.00000 0.00011 0.00011 -0.11439 D23 1.07722 0.00001 0.00000 0.00129 0.00129 1.07851 D24 -0.39094 0.00000 0.00000 -0.00339 -0.00339 -0.39433 D25 2.90077 0.00010 0.00000 0.00271 0.00271 2.90348 D26 -1.92795 0.00000 0.00000 0.00136 0.00136 -1.92660 D27 2.88707 -0.00002 0.00000 -0.00332 -0.00332 2.88374 D28 -0.10441 0.00009 0.00000 0.00278 0.00278 -0.10163 D29 -0.02033 0.00001 0.00000 -0.00009 -0.00009 -0.02041 D30 3.12328 0.00001 0.00000 -0.00010 -0.00010 3.12319 D31 3.13290 0.00000 0.00000 -0.00006 -0.00006 3.13284 D32 -0.00668 0.00000 0.00000 -0.00007 -0.00007 -0.00675 D33 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00487 D34 3.13753 0.00000 0.00000 0.00001 0.00001 3.13754 D35 3.13478 0.00001 0.00000 0.00001 0.00001 3.13479 D36 -0.00600 0.00000 0.00000 0.00002 0.00002 -0.00598 D37 -0.98658 0.00004 0.00000 -0.00134 -0.00134 -0.98792 D38 3.13434 0.00002 0.00000 -0.00115 -0.00115 3.13319 D39 0.05771 0.00000 0.00000 0.00158 0.00158 0.05929 D40 -1.82311 -0.00001 0.00000 0.00245 0.00245 -1.82066 D41 0.54641 0.00001 0.00000 0.00166 0.00166 0.54806 D42 -1.33441 0.00000 0.00000 0.00253 0.00252 -1.33189 D43 0.88611 -0.00002 0.00000 -0.00159 -0.00159 0.88452 D44 -3.10787 0.00000 0.00000 -0.00190 -0.00190 -3.10977 D45 -1.25711 -0.00002 0.00000 -0.00184 -0.00184 -1.25895 D46 1.03209 0.00000 0.00000 -0.00215 -0.00215 1.02994 D47 3.08233 -0.00003 0.00000 -0.00128 -0.00128 3.08105 D48 -0.91166 -0.00001 0.00000 -0.00159 -0.00159 -0.91324 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.010050 0.001800 NO RMS Displacement 0.001924 0.001200 NO Predicted change in Energy=-2.288256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520924 -1.575651 0.178488 2 6 0 -0.564549 -0.581710 0.660411 3 6 0 -0.910173 0.825630 0.487745 4 6 0 -2.172709 1.148978 -0.167491 5 6 0 -3.028278 0.183401 -0.579114 6 6 0 -2.691830 -1.213198 -0.397368 7 1 0 -1.258806 -2.623401 0.319878 8 1 0 -2.403886 2.206242 -0.302561 9 1 0 -3.978050 0.421316 -1.052780 10 1 0 -3.412362 -1.955885 -0.740446 11 8 0 1.411783 1.234201 -0.615825 12 6 0 0.668983 -0.968039 1.119874 13 1 0 1.273211 -0.353103 1.778806 14 1 0 0.959768 -2.009686 1.168770 15 6 0 -0.008315 1.813635 0.785721 16 1 0 0.827726 1.687041 1.463857 17 1 0 -0.152489 2.839905 0.468605 18 8 0 3.265994 -0.536304 -0.192997 19 16 0 1.976768 -0.105352 -0.630004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461103 0.000000 3 C 2.496960 1.459410 0.000000 4 C 2.822787 2.503373 1.458726 0.000000 5 C 2.437281 2.862128 2.457033 1.354168 0.000000 6 C 1.354253 2.458251 2.848604 2.429445 1.448004 7 H 1.089256 2.183222 3.470669 3.911980 3.437638 8 H 3.913277 3.476082 2.182166 1.090639 2.135002 9 H 3.397258 3.948806 3.456668 2.138337 1.087672 10 H 2.136950 3.458438 3.937795 3.391930 2.179470 11 O 4.138474 2.971901 2.603128 3.613425 4.562857 12 C 2.459897 1.371845 2.471957 3.770183 4.228725 13 H 3.444246 2.163430 2.797038 4.233046 4.934615 14 H 2.706082 2.149671 3.464029 4.644907 4.875371 15 C 3.760847 2.462270 1.370507 2.456620 3.693320 16 H 4.220603 2.780501 2.171432 3.457371 4.615563 17 H 4.631837 3.451670 2.152151 2.710192 4.052763 18 O 4.912517 3.924719 4.445070 5.693883 6.347040 19 S 3.879341 2.889702 3.232727 4.359520 5.013627 6 7 8 9 10 6 C 0.000000 7 H 2.134637 0.000000 8 H 3.432851 5.002409 0.000000 9 H 2.180725 4.306830 2.495351 0.000000 10 H 1.090162 2.491520 4.304888 2.463461 0.000000 11 O 4.783003 4.784211 3.949978 5.468272 5.784855 12 C 3.695563 2.663942 4.641326 5.314663 4.592821 13 H 4.604024 3.700518 4.939977 6.016090 5.556090 14 H 4.052326 2.453433 5.590441 5.935242 4.771113 15 C 4.214577 4.633360 2.660312 4.591016 5.303395 16 H 4.925729 4.923638 3.719289 5.570547 6.009010 17 H 4.860638 5.576179 2.462725 4.774840 5.923527 18 O 5.999634 5.009274 6.299293 7.357474 6.849477 19 S 4.803878 4.208537 4.963952 5.992994 5.699069 11 12 13 14 15 11 O 0.000000 12 C 2.900735 0.000000 13 H 2.876281 1.085094 0.000000 14 H 3.729866 1.082578 1.792946 0.000000 15 C 2.077679 2.882377 2.706156 3.962536 0.000000 16 H 2.207094 2.681972 2.111833 3.710836 1.083909 17 H 2.490224 3.949608 3.734240 5.024527 1.083780 18 O 2.598379 2.941851 2.809404 3.056785 4.147432 19 S 1.453896 2.348745 2.521654 2.810047 3.102795 16 17 18 19 16 H 0.000000 17 H 1.811199 0.000000 18 O 3.692368 4.850003 0.000000 19 S 2.986172 3.796737 1.427865 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565153 -1.555361 0.124942 2 6 0 -0.584426 -0.606157 0.646486 3 6 0 -0.885535 0.815667 0.513726 4 6 0 -2.130640 1.197135 -0.143602 5 6 0 -3.010510 0.271058 -0.593024 6 6 0 -2.718345 -1.140030 -0.450950 7 1 0 -1.336316 -2.614432 0.236662 8 1 0 -2.328333 2.264574 -0.248410 9 1 0 -3.947536 0.552116 -1.068437 10 1 0 -3.457253 -1.849626 -0.823700 11 8 0 1.459388 1.186564 -0.554002 12 6 0 0.631886 -1.043716 1.105926 13 1 0 1.247309 -0.467803 1.789305 14 1 0 0.890551 -2.094752 1.125667 15 6 0 0.042495 1.766192 0.850703 16 1 0 0.867018 1.593609 1.532784 17 1 0 -0.067224 2.805543 0.563843 18 8 0 3.254666 -0.651707 -0.167592 19 16 0 1.983795 -0.168551 -0.603763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111592 0.6909265 0.5919812 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3187551137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000994 0.000027 0.000385 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.372774008321E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9999 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 0.000004424 0.000001107 -0.000002045 2 6 -0.000015945 0.000003522 0.000020673 3 6 -0.000012911 -0.000030963 -0.000017350 4 6 0.000004088 0.000001160 0.000007558 5 6 -0.000002699 -0.000002866 -0.000001045 6 6 -0.000002922 0.000001397 -0.000000651 7 1 0.000000094 0.000000038 -0.000000603 8 1 0.000000005 0.000000035 -0.000000330 9 1 0.000000344 0.000000066 -0.000000118 10 1 0.000000022 0.000000003 0.000000096 11 8 -0.000003534 0.000028709 -0.000011316 12 6 0.000020370 0.000011296 -0.000017016 13 1 -0.000006787 -0.000004002 0.000004370 14 1 -0.000022657 -0.000013875 0.000018852 15 6 0.000017542 0.000008938 -0.000004186 16 1 -0.000001836 -0.000001263 0.000006847 17 1 0.000000634 0.000004654 0.000006676 18 8 0.000008795 0.000006901 -0.000003267 19 16 0.000012975 -0.000014858 -0.000007146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030963 RMS 0.000010503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027726 RMS 0.000006489 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02068 0.00294 0.00604 0.00847 0.01060 Eigenvalues --- 0.01220 0.01394 0.01618 0.01883 0.02129 Eigenvalues --- 0.02155 0.02294 0.02358 0.02842 0.03038 Eigenvalues --- 0.03098 0.03270 0.03939 0.04477 0.05106 Eigenvalues --- 0.06084 0.06494 0.07177 0.08283 0.10321 Eigenvalues --- 0.10931 0.10970 0.11105 0.11175 0.13951 Eigenvalues --- 0.14806 0.15019 0.16449 0.24032 0.25738 Eigenvalues --- 0.26126 0.26215 0.27123 0.27241 0.27669 Eigenvalues --- 0.28004 0.31930 0.36082 0.39609 0.41925 Eigenvalues --- 0.44432 0.50243 0.59640 0.62805 0.63969 Eigenvalues --- 0.70652 Eigenvectors required to have negative eigenvalues: R13 R18 D24 D27 D16 1 -0.67276 -0.42966 -0.25541 -0.22775 0.22620 D13 R14 A25 R15 A30 1 0.17978 -0.15389 0.11763 0.09686 -0.08681 RFO step: Lambda0=5.914506506D-10 Lambda=-7.17231442D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024000 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76108 0.00000 0.00000 0.00002 0.00002 2.76111 R2 2.55917 0.00000 0.00000 0.00000 0.00000 2.55916 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R4 2.75788 -0.00001 0.00000 -0.00002 -0.00002 2.75787 R5 2.59241 0.00000 0.00000 -0.00004 -0.00004 2.59237 R6 2.75659 0.00000 0.00000 -0.00002 -0.00002 2.75657 R7 2.58988 0.00003 0.00000 0.00003 0.00003 2.58992 R8 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.73633 0.00000 0.00000 0.00001 0.00001 2.73634 R11 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 3.92624 0.00000 0.00000 -0.00010 -0.00010 3.92615 R14 4.17080 0.00000 0.00000 0.00041 0.00041 4.17121 R15 2.74746 0.00002 0.00000 0.00003 0.00003 2.74750 R16 2.05053 0.00000 0.00000 -0.00005 -0.00005 2.05048 R17 2.04578 0.00001 0.00000 0.00002 0.00002 2.04579 R18 4.43849 0.00003 0.00000 0.00084 0.00084 4.43932 R19 2.04829 0.00000 0.00000 0.00002 0.00002 2.04831 R20 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R21 2.69827 0.00000 0.00000 -0.00001 -0.00001 2.69826 A1 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A2 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A3 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A4 2.05100 0.00000 0.00000 -0.00003 -0.00003 2.05097 A5 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A6 2.12250 0.00000 0.00000 0.00002 0.00002 2.12252 A7 2.06221 0.00000 0.00000 0.00003 0.00003 2.06224 A8 2.11019 0.00000 0.00000 -0.00004 -0.00004 2.11016 A9 2.10297 0.00000 0.00000 0.00002 0.00002 2.10299 A10 2.12388 0.00000 0.00000 -0.00001 -0.00001 2.12387 A11 2.04201 0.00000 0.00000 0.00001 0.00001 2.04201 A12 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A13 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A14 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A15 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10879 A17 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A18 2.05331 0.00000 0.00000 0.00000 0.00000 2.05330 A19 2.12838 -0.00001 0.00000 -0.00014 -0.00014 2.12825 A20 1.87660 -0.00001 0.00000 -0.00031 -0.00031 1.87629 A21 2.14658 0.00000 0.00000 0.00007 0.00007 2.14665 A22 2.12659 -0.00001 0.00000 -0.00016 -0.00016 2.12643 A23 1.71904 0.00001 0.00000 -0.00006 -0.00006 1.71898 A24 1.94796 0.00000 0.00000 0.00003 0.00003 1.94799 A25 1.50497 0.00000 0.00000 -0.00028 -0.00028 1.50469 A26 1.81059 0.00002 0.00000 0.00052 0.00052 1.81111 A27 1.67304 0.00001 0.00000 0.00000 0.00000 1.67304 A28 2.16445 0.00000 0.00000 -0.00007 -0.00007 2.16438 A29 2.13116 0.00000 0.00000 0.00006 0.00006 2.13122 A30 1.72909 0.00000 0.00000 -0.00003 -0.00003 1.72905 A31 1.97824 0.00000 0.00000 -0.00002 -0.00002 1.97822 A32 1.68582 0.00000 0.00000 0.00003 0.00003 1.68585 A33 2.24716 -0.00001 0.00000 -0.00012 -0.00012 2.24704 A34 1.73540 0.00001 0.00000 0.00012 0.00012 1.73553 D1 -0.00994 0.00000 0.00000 -0.00009 -0.00009 -0.01003 D2 -3.02978 0.00000 0.00000 -0.00006 -0.00006 -3.02984 D3 -3.13200 0.00000 0.00000 -0.00010 -0.00010 -3.13209 D4 0.13135 0.00000 0.00000 -0.00006 -0.00006 0.13129 D5 0.02010 0.00000 0.00000 0.00003 0.00003 0.02012 D6 -3.12235 0.00000 0.00000 0.00001 0.00001 -3.12234 D7 3.14130 0.00000 0.00000 0.00003 0.00003 3.14133 D8 -0.00115 0.00000 0.00000 0.00001 0.00001 -0.00113 D9 -0.01419 0.00000 0.00000 0.00010 0.00010 -0.01408 D10 -3.02240 0.00000 0.00000 -0.00007 -0.00007 -3.02248 D11 3.00421 0.00000 0.00000 0.00007 0.00007 3.00428 D12 -0.00401 0.00000 0.00000 -0.00011 -0.00011 -0.00412 D13 -2.77219 0.00001 0.00000 -0.00018 -0.00018 -2.77237 D14 -0.03311 -0.00002 0.00000 -0.00037 -0.00037 -0.03349 D15 1.92255 0.00000 0.00000 0.00018 0.00018 1.92273 D16 0.49623 0.00001 0.00000 -0.00014 -0.00014 0.49608 D17 -3.04788 -0.00002 0.00000 -0.00033 -0.00033 -3.04822 D18 -1.09222 0.00000 0.00000 0.00021 0.00021 -1.09200 D19 0.02959 0.00000 0.00000 -0.00006 -0.00006 0.02954 D20 -3.12318 0.00000 0.00000 -0.00003 -0.00003 -3.12322 D21 3.03838 0.00000 0.00000 0.00012 0.00012 3.03850 D22 -0.11439 0.00000 0.00000 0.00014 0.00014 -0.11425 D23 1.07851 0.00001 0.00000 0.00036 0.00036 1.07887 D24 -0.39433 0.00000 0.00000 0.00005 0.00005 -0.39428 D25 2.90348 0.00001 0.00000 0.00033 0.00033 2.90381 D26 -1.92660 0.00000 0.00000 0.00017 0.00017 -1.92642 D27 2.88374 0.00000 0.00000 -0.00013 -0.00013 2.88361 D28 -0.10163 0.00000 0.00000 0.00015 0.00015 -0.10148 D29 -0.02041 0.00000 0.00000 -0.00001 -0.00001 -0.02042 D30 3.12319 0.00000 0.00000 0.00000 0.00000 3.12319 D31 3.13284 0.00000 0.00000 -0.00003 -0.00003 3.13281 D32 -0.00675 0.00000 0.00000 -0.00002 -0.00002 -0.00677 D33 -0.00487 0.00000 0.00000 0.00003 0.00003 -0.00485 D34 3.13754 0.00000 0.00000 0.00004 0.00004 3.13758 D35 3.13479 0.00000 0.00000 0.00001 0.00001 3.13481 D36 -0.00598 0.00000 0.00000 0.00003 0.00003 -0.00595 D37 -0.98792 0.00000 0.00000 -0.00046 -0.00046 -0.98838 D38 3.13319 0.00000 0.00000 -0.00051 -0.00051 3.13267 D39 0.05929 0.00000 0.00000 0.00040 0.00040 0.05969 D40 -1.82066 -0.00001 0.00000 0.00025 0.00025 -1.82041 D41 0.54806 0.00000 0.00000 0.00020 0.00020 0.54827 D42 -1.33189 -0.00001 0.00000 0.00005 0.00005 -1.33183 D43 0.88452 0.00000 0.00000 -0.00030 -0.00030 0.88421 D44 -3.10977 0.00000 0.00000 -0.00038 -0.00038 -3.11016 D45 -1.25895 0.00000 0.00000 -0.00034 -0.00034 -1.25929 D46 1.02994 0.00000 0.00000 -0.00042 -0.00042 1.02952 D47 3.08105 0.00000 0.00000 -0.00031 -0.00031 3.08074 D48 -0.91324 -0.00001 0.00000 -0.00039 -0.00039 -0.91363 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001428 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-3.556586D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4611 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3543 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3718 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4587 -DE/DX = 0.0 ! ! R7 R(3,15) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3542 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0877 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,15) 2.0777 -DE/DX = 0.0 ! ! R14 R(11,16) 2.2071 -DE/DX = 0.0 ! ! R15 R(11,19) 1.4539 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0851 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0826 -DE/DX = 0.0 ! ! R18 R(12,19) 2.3487 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0839 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0838 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6093 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.0019 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3791 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5135 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4948 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.6103 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1559 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.9051 -DE/DX = 0.0 ! ! A9 A(4,3,15) 120.4912 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6892 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.9985 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.3091 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1836 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8775 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.9387 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8242 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.5299 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.6459 -DE/DX = 0.0 ! ! A19 A(15,11,19) 121.9474 -DE/DX = 0.0 ! ! A20 A(16,11,19) 107.5214 -DE/DX = 0.0 ! ! A21 A(2,12,13) 122.99 -DE/DX = 0.0 ! ! A22 A(2,12,14) 121.8445 -DE/DX = 0.0 ! ! A23 A(2,12,19) 98.4937 -DE/DX = 0.0 ! ! A24 A(13,12,14) 111.61 -DE/DX = 0.0 ! ! A25 A(13,12,19) 86.2283 -DE/DX = 0.0 ! ! A26 A(14,12,19) 103.739 -DE/DX = 0.0 ! ! A27 A(3,15,11) 95.8579 -DE/DX = 0.0 ! ! A28 A(3,15,16) 124.014 -DE/DX = 0.0 ! ! A29 A(3,15,17) 122.1064 -DE/DX = 0.0 ! ! A30 A(11,15,17) 99.0694 -DE/DX = 0.0 ! ! A31 A(16,15,17) 113.345 -DE/DX = 0.0 ! ! A32 A(11,19,12) 96.5904 -DE/DX = 0.0 ! ! A33 A(11,19,18) 128.753 -DE/DX = 0.0 ! ! A34 A(12,19,18) 99.4312 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.5695 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -173.5936 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4502 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) 7.5258 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.1514 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.8975 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9831 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0657 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.8128 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -173.171 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 172.1286 -DE/DX = 0.0 ! ! D12 D(12,2,3,15) -0.2296 -DE/DX = 0.0 ! ! D13 D(1,2,12,13) -158.8346 -DE/DX = 0.0 ! ! D14 D(1,2,12,14) -1.8972 -DE/DX = 0.0 ! ! D15 D(1,2,12,19) 110.1541 -DE/DX = 0.0 ! ! D16 D(3,2,12,13) 28.4317 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -174.6309 -DE/DX = 0.0 ! ! D18 D(3,2,12,19) -62.5796 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 1.6954 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -178.9451 -DE/DX = 0.0 ! ! D21 D(15,3,4,5) 174.0865 -DE/DX = 0.0 ! ! D22 D(15,3,4,8) -6.554 -DE/DX = 0.0 ! ! D23 D(2,3,15,11) 61.7943 -DE/DX = 0.0 ! ! D24 D(2,3,15,16) -22.5936 -DE/DX = 0.0 ! ! D25 D(2,3,15,17) 166.3572 -DE/DX = 0.0 ! ! D26 D(4,3,15,11) -110.3858 -DE/DX = 0.0 ! ! D27 D(4,3,15,16) 165.2263 -DE/DX = 0.0 ! ! D28 D(4,3,15,17) -5.8229 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -1.1695 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 178.9453 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.4985 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.3867 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.2792 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.7678 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.6104 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.3426 -DE/DX = 0.0 ! ! D37 D(19,11,15,3) -56.6039 -DE/DX = 0.0 ! ! D38 D(19,11,15,17) 179.5183 -DE/DX = 0.0 ! ! D39 D(15,11,19,12) 3.3971 -DE/DX = 0.0 ! ! D40 D(15,11,19,18) -104.3162 -DE/DX = 0.0 ! ! D41 D(16,11,19,12) 31.4018 -DE/DX = 0.0 ! ! D42 D(16,11,19,18) -76.3115 -DE/DX = 0.0 ! ! D43 D(2,12,19,11) 50.6791 -DE/DX = 0.0 ! ! D44 D(2,12,19,18) -178.177 -DE/DX = 0.0 ! ! D45 D(13,12,19,11) -72.1328 -DE/DX = 0.0 ! ! D46 D(13,12,19,18) 59.0112 -DE/DX = 0.0 ! ! D47 D(14,12,19,11) 176.531 -DE/DX = 0.0 ! ! D48 D(14,12,19,18) -52.325 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520924 -1.575651 0.178488 2 6 0 -0.564549 -0.581710 0.660411 3 6 0 -0.910173 0.825630 0.487745 4 6 0 -2.172709 1.148978 -0.167491 5 6 0 -3.028278 0.183401 -0.579114 6 6 0 -2.691830 -1.213198 -0.397368 7 1 0 -1.258806 -2.623401 0.319878 8 1 0 -2.403886 2.206242 -0.302561 9 1 0 -3.978050 0.421316 -1.052780 10 1 0 -3.412362 -1.955885 -0.740446 11 8 0 1.411783 1.234201 -0.615825 12 6 0 0.668983 -0.968039 1.119874 13 1 0 1.273211 -0.353103 1.778806 14 1 0 0.959768 -2.009686 1.168770 15 6 0 -0.008315 1.813635 0.785721 16 1 0 0.827726 1.687041 1.463857 17 1 0 -0.152489 2.839905 0.468605 18 8 0 3.265994 -0.536304 -0.192997 19 16 0 1.976768 -0.105352 -0.630004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461103 0.000000 3 C 2.496960 1.459410 0.000000 4 C 2.822787 2.503373 1.458726 0.000000 5 C 2.437281 2.862128 2.457033 1.354168 0.000000 6 C 1.354253 2.458251 2.848604 2.429445 1.448004 7 H 1.089256 2.183222 3.470669 3.911980 3.437638 8 H 3.913277 3.476082 2.182166 1.090639 2.135002 9 H 3.397258 3.948806 3.456668 2.138337 1.087672 10 H 2.136950 3.458438 3.937795 3.391930 2.179470 11 O 4.138474 2.971901 2.603128 3.613425 4.562857 12 C 2.459897 1.371845 2.471957 3.770183 4.228725 13 H 3.444246 2.163430 2.797038 4.233046 4.934615 14 H 2.706082 2.149671 3.464029 4.644907 4.875371 15 C 3.760847 2.462270 1.370507 2.456620 3.693320 16 H 4.220603 2.780501 2.171432 3.457371 4.615563 17 H 4.631837 3.451670 2.152151 2.710192 4.052763 18 O 4.912517 3.924719 4.445070 5.693883 6.347040 19 S 3.879341 2.889702 3.232727 4.359520 5.013627 6 7 8 9 10 6 C 0.000000 7 H 2.134637 0.000000 8 H 3.432851 5.002409 0.000000 9 H 2.180725 4.306830 2.495351 0.000000 10 H 1.090162 2.491520 4.304888 2.463461 0.000000 11 O 4.783003 4.784211 3.949978 5.468272 5.784855 12 C 3.695563 2.663942 4.641326 5.314663 4.592821 13 H 4.604024 3.700518 4.939977 6.016090 5.556090 14 H 4.052326 2.453433 5.590441 5.935242 4.771113 15 C 4.214577 4.633360 2.660312 4.591016 5.303395 16 H 4.925729 4.923638 3.719289 5.570547 6.009010 17 H 4.860638 5.576179 2.462725 4.774840 5.923527 18 O 5.999634 5.009274 6.299293 7.357474 6.849477 19 S 4.803878 4.208537 4.963952 5.992994 5.699069 11 12 13 14 15 11 O 0.000000 12 C 2.900735 0.000000 13 H 2.876281 1.085094 0.000000 14 H 3.729866 1.082578 1.792946 0.000000 15 C 2.077679 2.882377 2.706156 3.962536 0.000000 16 H 2.207094 2.681972 2.111833 3.710836 1.083909 17 H 2.490224 3.949608 3.734240 5.024527 1.083780 18 O 2.598379 2.941851 2.809404 3.056785 4.147432 19 S 1.453896 2.348745 2.521654 2.810047 3.102795 16 17 18 19 16 H 0.000000 17 H 1.811199 0.000000 18 O 3.692368 4.850003 0.000000 19 S 2.986172 3.796737 1.427865 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565153 -1.555361 0.124942 2 6 0 -0.584426 -0.606157 0.646486 3 6 0 -0.885535 0.815667 0.513726 4 6 0 -2.130640 1.197135 -0.143602 5 6 0 -3.010510 0.271058 -0.593024 6 6 0 -2.718345 -1.140030 -0.450950 7 1 0 -1.336316 -2.614432 0.236662 8 1 0 -2.328333 2.264574 -0.248410 9 1 0 -3.947536 0.552116 -1.068437 10 1 0 -3.457253 -1.849626 -0.823700 11 8 0 1.459388 1.186564 -0.554002 12 6 0 0.631886 -1.043716 1.105926 13 1 0 1.247309 -0.467803 1.789305 14 1 0 0.890551 -2.094752 1.125667 15 6 0 0.042495 1.766192 0.850703 16 1 0 0.867018 1.593609 1.532784 17 1 0 -0.067224 2.805543 0.563843 18 8 0 3.254666 -0.651707 -0.167592 19 16 0 1.983795 -0.168551 -0.603763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111592 0.6909265 0.5919812 ********************************************************************** 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 -- -1.16873 -1.10168 -1.08057 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63687 -0.61354 -0.59377 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03884 -0.01310 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10095 0.13863 0.14011 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27926 0.28866 Alpha virt. eigenvalues -- 0.29456 0.29991 0.33110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.259795 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795485 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142513 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.069795 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.221130 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055099 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.839406 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856676 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845512 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858724 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638838 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.543433 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.821402 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823289 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.089209 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852383 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852237 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633204 19 S 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 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.801871 Mulliken charges: 1 1 C -0.259795 2 C 0.204515 3 C -0.142513 4 C -0.069795 5 C -0.221130 6 C -0.055099 7 H 0.160594 8 H 0.143324 9 H 0.154488 10 H 0.141276 11 O -0.638838 12 C -0.543433 13 H 0.178598 14 H 0.176711 15 C -0.089209 16 H 0.147617 17 H 0.147763 18 O -0.633204 19 S 1.198129 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099201 2 C 0.204515 3 C -0.142513 4 C 0.073530 5 C -0.066642 6 C 0.086178 11 O -0.638838 12 C -0.188125 15 C 0.206172 18 O -0.633204 19 S 1.198129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8211 Y= 0.5592 Z= -0.3805 Tot= 2.9011 N-N= 3.373187551137D+02 E-N=-6.031540773323D+02 KE=-3.430481326026D+01 1\1\GINC-CX1-102-19-1\FTS\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\16-Nov-2017\0\ \# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine\\Title Card Required\\0,1\C,-1.5209237561,-1.5756506877,0.1784 876511\C,-0.5645486207,-0.5817097841,0.6604106633\C,-0.910173302,0.825 630473,0.4877445593\C,-2.1727085262,1.1489775696,-0.1674912925\C,-3.02 82779009,0.18340068,-0.5791137364\C,-2.6918295034,-1.2131976529,-0.397 3679628\H,-1.2588055932,-2.6234014564,0.3198778938\H,-2.4038861059,2.2 062416279,-0.3025607099\H,-3.9780496323,0.4213162137,-1.0527797392\H,- 3.4123616491,-1.9558848487,-0.7404464129\O,1.4117826168,1.2342011049,- 0.6158250931\C,0.6689829349,-0.9680391748,1.119874313\H,1.2732111075,- 0.3531032884,1.7788057589\H,0.9597683662,-2.0096858361,1.1687697691\C, -0.0083147444,1.8136345763,0.7857205712\H,0.8277255252,1.6870412629,1. 4638566554\H,-0.1524889157,2.8399046674,0.4686048477\O,3.2659936059,-0 .5363042865,-0.1929968093\S,1.9767680935,-0.1053521601,-0.6300039269\\ Version=ES64L-G09RevD.01\State=1-A\HF=-0.0037277\RMSD=4.199e-09\RMSF=1 .050e-05\Dipole=-1.1175233,0.1816842,-0.1444099\PG=C01 [X(C8H8O2S1)]\\ @ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 21.9 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 16 22:52:52 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5209237561,-1.5756506877,0.1784876511 C,0,-0.5645486207,-0.5817097841,0.6604106633 C,0,-0.910173302,0.825630473,0.4877445593 C,0,-2.1727085262,1.1489775696,-0.1674912925 C,0,-3.0282779009,0.18340068,-0.5791137364 C,0,-2.6918295034,-1.2131976529,-0.3973679628 H,0,-1.2588055932,-2.6234014564,0.3198778938 H,0,-2.4038861059,2.2062416279,-0.3025607099 H,0,-3.9780496323,0.4213162137,-1.0527797392 H,0,-3.4123616491,-1.9558848487,-0.7404464129 O,0,1.4117826168,1.2342011049,-0.6158250931 C,0,0.6689829349,-0.9680391748,1.119874313 H,0,1.2732111075,-0.3531032884,1.7788057589 H,0,0.9597683662,-2.0096858361,1.1687697691 C,0,-0.0083147444,1.8136345763,0.7857205712 H,0,0.8277255252,1.6870412629,1.4638566554 H,0,-0.1524889157,2.8399046674,0.4686048477 O,0,3.2659936059,-0.5363042865,-0.1929968093 S,0,1.9767680935,-0.1053521601,-0.6300039269 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4611 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3543 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4594 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.3718 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4587 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3542 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.448 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,15) 2.0777 calculate D2E/DX2 analytically ! ! R14 R(11,16) 2.2071 calculate D2E/DX2 analytically ! ! R15 R(11,19) 1.4539 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0851 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(12,19) 2.3487 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0839 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0838 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.6093 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.0019 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3791 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.5135 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.4948 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 121.6103 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1559 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 120.9051 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 120.4912 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6892 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.9985 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.3091 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1836 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 121.8775 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.9387 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8242 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 121.5299 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.6459 calculate D2E/DX2 analytically ! ! A19 A(15,11,19) 121.9474 calculate D2E/DX2 analytically ! ! A20 A(16,11,19) 107.5214 calculate D2E/DX2 analytically ! ! A21 A(2,12,13) 122.99 calculate D2E/DX2 analytically ! ! A22 A(2,12,14) 121.8445 calculate D2E/DX2 analytically ! ! A23 A(2,12,19) 98.4937 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 111.61 calculate D2E/DX2 analytically ! ! A25 A(13,12,19) 86.2283 calculate D2E/DX2 analytically ! ! A26 A(14,12,19) 103.739 calculate D2E/DX2 analytically ! ! A27 A(3,15,11) 95.8579 calculate D2E/DX2 analytically ! ! A28 A(3,15,16) 124.014 calculate D2E/DX2 analytically ! ! A29 A(3,15,17) 122.1064 calculate D2E/DX2 analytically ! ! A30 A(11,15,17) 99.0694 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 113.345 calculate D2E/DX2 analytically ! ! A32 A(11,19,12) 96.5904 calculate D2E/DX2 analytically ! ! A33 A(11,19,18) 128.753 calculate D2E/DX2 analytically ! ! A34 A(12,19,18) 99.4312 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.5695 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) -173.5936 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4502 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,12) 7.5258 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.1514 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -178.8975 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9831 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0657 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.8128 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) -173.171 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 172.1286 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,15) -0.2296 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,13) -158.8346 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,14) -1.8972 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,19) 110.1541 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,13) 28.4317 calculate D2E/DX2 analytically ! ! D17 D(3,2,12,14) -174.6309 calculate D2E/DX2 analytically ! ! D18 D(3,2,12,19) -62.5796 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 1.6954 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -178.9451 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,5) 174.0865 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,8) -6.554 calculate D2E/DX2 analytically ! ! D23 D(2,3,15,11) 61.7943 calculate D2E/DX2 analytically ! ! D24 D(2,3,15,16) -22.5936 calculate D2E/DX2 analytically ! ! D25 D(2,3,15,17) 166.3572 calculate D2E/DX2 analytically ! ! D26 D(4,3,15,11) -110.3858 calculate D2E/DX2 analytically ! ! D27 D(4,3,15,16) 165.2263 calculate D2E/DX2 analytically ! ! D28 D(4,3,15,17) -5.8229 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -1.1695 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 178.9453 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.4985 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.3867 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.2792 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.7678 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.6104 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.3426 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,3) -56.6039 calculate D2E/DX2 analytically ! ! D38 D(19,11,15,17) 179.5183 calculate D2E/DX2 analytically ! ! D39 D(15,11,19,12) 3.3971 calculate D2E/DX2 analytically ! ! D40 D(15,11,19,18) -104.3162 calculate D2E/DX2 analytically ! ! D41 D(16,11,19,12) 31.4018 calculate D2E/DX2 analytically ! ! D42 D(16,11,19,18) -76.3115 calculate D2E/DX2 analytically ! ! D43 D(2,12,19,11) 50.6791 calculate D2E/DX2 analytically ! ! D44 D(2,12,19,18) -178.177 calculate D2E/DX2 analytically ! ! D45 D(13,12,19,11) -72.1328 calculate D2E/DX2 analytically ! ! D46 D(13,12,19,18) 59.0112 calculate D2E/DX2 analytically ! ! D47 D(14,12,19,11) 176.531 calculate D2E/DX2 analytically ! ! D48 D(14,12,19,18) -52.325 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520924 -1.575651 0.178488 2 6 0 -0.564549 -0.581710 0.660411 3 6 0 -0.910173 0.825630 0.487745 4 6 0 -2.172709 1.148978 -0.167491 5 6 0 -3.028278 0.183401 -0.579114 6 6 0 -2.691830 -1.213198 -0.397368 7 1 0 -1.258806 -2.623401 0.319878 8 1 0 -2.403886 2.206242 -0.302561 9 1 0 -3.978050 0.421316 -1.052780 10 1 0 -3.412362 -1.955885 -0.740446 11 8 0 1.411783 1.234201 -0.615825 12 6 0 0.668983 -0.968039 1.119874 13 1 0 1.273211 -0.353103 1.778806 14 1 0 0.959768 -2.009686 1.168770 15 6 0 -0.008315 1.813635 0.785721 16 1 0 0.827726 1.687041 1.463857 17 1 0 -0.152489 2.839905 0.468605 18 8 0 3.265994 -0.536304 -0.192997 19 16 0 1.976768 -0.105352 -0.630004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461103 0.000000 3 C 2.496960 1.459410 0.000000 4 C 2.822787 2.503373 1.458726 0.000000 5 C 2.437281 2.862128 2.457033 1.354168 0.000000 6 C 1.354253 2.458251 2.848604 2.429445 1.448004 7 H 1.089256 2.183222 3.470669 3.911980 3.437638 8 H 3.913277 3.476082 2.182166 1.090639 2.135002 9 H 3.397258 3.948806 3.456668 2.138337 1.087672 10 H 2.136950 3.458438 3.937795 3.391930 2.179470 11 O 4.138474 2.971901 2.603128 3.613425 4.562857 12 C 2.459897 1.371845 2.471957 3.770183 4.228725 13 H 3.444246 2.163430 2.797038 4.233046 4.934615 14 H 2.706082 2.149671 3.464029 4.644907 4.875371 15 C 3.760847 2.462270 1.370507 2.456620 3.693320 16 H 4.220603 2.780501 2.171432 3.457371 4.615563 17 H 4.631837 3.451670 2.152151 2.710192 4.052763 18 O 4.912517 3.924719 4.445070 5.693883 6.347040 19 S 3.879341 2.889702 3.232727 4.359520 5.013627 6 7 8 9 10 6 C 0.000000 7 H 2.134637 0.000000 8 H 3.432851 5.002409 0.000000 9 H 2.180725 4.306830 2.495351 0.000000 10 H 1.090162 2.491520 4.304888 2.463461 0.000000 11 O 4.783003 4.784211 3.949978 5.468272 5.784855 12 C 3.695563 2.663942 4.641326 5.314663 4.592821 13 H 4.604024 3.700518 4.939977 6.016090 5.556090 14 H 4.052326 2.453433 5.590441 5.935242 4.771113 15 C 4.214577 4.633360 2.660312 4.591016 5.303395 16 H 4.925729 4.923638 3.719289 5.570547 6.009010 17 H 4.860638 5.576179 2.462725 4.774840 5.923527 18 O 5.999634 5.009274 6.299293 7.357474 6.849477 19 S 4.803878 4.208537 4.963952 5.992994 5.699069 11 12 13 14 15 11 O 0.000000 12 C 2.900735 0.000000 13 H 2.876281 1.085094 0.000000 14 H 3.729866 1.082578 1.792946 0.000000 15 C 2.077679 2.882377 2.706156 3.962536 0.000000 16 H 2.207094 2.681972 2.111833 3.710836 1.083909 17 H 2.490224 3.949608 3.734240 5.024527 1.083780 18 O 2.598379 2.941851 2.809404 3.056785 4.147432 19 S 1.453896 2.348745 2.521654 2.810047 3.102795 16 17 18 19 16 H 0.000000 17 H 1.811199 0.000000 18 O 3.692368 4.850003 0.000000 19 S 2.986172 3.796737 1.427865 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565153 -1.555361 0.124942 2 6 0 -0.584426 -0.606157 0.646486 3 6 0 -0.885535 0.815667 0.513726 4 6 0 -2.130640 1.197135 -0.143602 5 6 0 -3.010510 0.271058 -0.593024 6 6 0 -2.718345 -1.140030 -0.450950 7 1 0 -1.336316 -2.614432 0.236662 8 1 0 -2.328333 2.264574 -0.248410 9 1 0 -3.947536 0.552116 -1.068437 10 1 0 -3.457253 -1.849626 -0.823700 11 8 0 1.459388 1.186564 -0.554002 12 6 0 0.631886 -1.043716 1.105926 13 1 0 1.247309 -0.467803 1.789305 14 1 0 0.890551 -2.094752 1.125667 15 6 0 0.042495 1.766192 0.850703 16 1 0 0.867018 1.593609 1.532784 17 1 0 -0.067224 2.805543 0.563843 18 8 0 3.254666 -0.651707 -0.167592 19 16 0 1.983795 -0.168551 -0.603763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111592 0.6909265 0.5919812 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3187551137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.372774008383E-02 A.U. after 2 cycles NFock= 1 Conv=0.52D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.15D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.19D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16873 -1.10168 -1.08057 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63687 -0.61354 -0.59377 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03884 -0.01310 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10095 0.13863 0.14011 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27926 0.28866 Alpha virt. eigenvalues -- 0.29456 0.29991 0.33110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.259795 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795485 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142513 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.069795 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.221130 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055099 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.839406 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856676 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845512 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858724 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638838 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.543433 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.821402 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823289 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.089209 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852383 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852237 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633204 19 S 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 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.801871 Mulliken charges: 1 1 C -0.259795 2 C 0.204515 3 C -0.142513 4 C -0.069795 5 C -0.221130 6 C -0.055099 7 H 0.160594 8 H 0.143324 9 H 0.154488 10 H 0.141276 11 O -0.638838 12 C -0.543433 13 H 0.178598 14 H 0.176711 15 C -0.089209 16 H 0.147617 17 H 0.147763 18 O -0.633204 19 S 1.198129 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099201 2 C 0.204515 3 C -0.142513 4 C 0.073530 5 C -0.066642 6 C 0.086178 11 O -0.638838 12 C -0.188125 15 C 0.206172 18 O -0.633204 19 S 1.198129 APT charges: 1 1 C -0.407817 2 C 0.488912 3 C -0.429991 4 C 0.039107 5 C -0.438926 6 C 0.118587 7 H 0.183927 8 H 0.161263 9 H 0.201000 10 H 0.172902 11 O -0.536305 12 C -0.885611 13 H 0.186832 14 H 0.227751 15 C 0.039202 16 H 0.129460 17 H 0.185743 18 O -0.835912 19 S 1.399860 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.223890 2 C 0.488912 3 C -0.429991 4 C 0.200370 5 C -0.237926 6 C 0.291489 11 O -0.536305 12 C -0.471028 15 C 0.354404 18 O -0.835912 19 S 1.399860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8211 Y= 0.5592 Z= -0.3805 Tot= 2.9011 N-N= 3.373187551137D+02 E-N=-6.031540773373D+02 KE=-3.430481326049D+01 Exact polarizability: 159.953 -11.129 117.262 17.455 0.059 47.190 Approx polarizability: 127.244 -14.941 106.608 18.813 -1.837 37.927 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 --- -351.4248 -2.6547 -1.5308 -0.6221 0.0313 0.3176 Low frequencies --- 0.7382 66.0780 95.9909 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2527497 37.4249665 41.2773358 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 -- -351.4247 66.0780 95.9909 Red. masses -- 7.2515 7.5121 5.8558 Frc consts -- 0.5276 0.0193 0.0318 IR Inten -- 33.3622 3.0365 0.9133 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 2 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 3 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 4 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 5 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 6 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 7 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 8 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 9 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 10 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 11 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 12 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 13 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 14 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.05 -0.07 -0.18 15 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 16 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 17 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 18 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.05 -0.03 19 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 4 5 6 A A A Frequencies -- 107.7867 158.3854 218.3895 Red. masses -- 4.9926 13.1365 5.5531 Frc consts -- 0.0342 0.1942 0.1560 IR Inten -- 3.9369 6.9579 38.8129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 2 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 3 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 4 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 5 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 6 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 7 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 8 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 9 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 10 1 -0.11 0.09 0.08 0.00 -0.04 0.16 0.01 -0.05 0.16 11 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 12 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 13 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 14 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.17 0.13 -0.37 15 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 16 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 17 1 0.11 -0.08 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 18 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 19 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 7 8 9 A A A Frequencies -- 239.2742 291.7525 303.9924 Red. masses -- 3.7022 10.5746 10.8509 Frc consts -- 0.1249 0.5303 0.5908 IR Inten -- 8.2692 42.1914 109.5700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 2 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 3 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 4 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 5 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 6 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 7 1 -0.22 0.00 0.38 0.04 0.00 -0.04 -0.10 -0.03 0.16 8 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 9 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 10 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 11 8 0.05 0.03 -0.01 0.27 0.00 0.39 0.46 0.19 -0.20 12 6 0.00 0.00 -0.08 -0.09 0.06 0.18 0.05 -0.12 -0.18 13 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 14 1 0.00 0.00 -0.17 -0.11 0.07 0.43 -0.03 -0.15 -0.34 15 6 0.03 -0.02 -0.14 0.07 -0.05 -0.07 -0.05 0.07 -0.01 16 1 0.06 0.05 -0.14 -0.05 -0.09 0.09 0.14 0.14 -0.24 17 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 18 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.22 -0.09 19 16 0.08 0.04 -0.04 -0.08 -0.16 -0.29 -0.25 -0.13 0.21 10 11 12 A A A Frequencies -- 348.0211 419.6293 436.5504 Red. masses -- 2.7380 2.6534 2.5806 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6331 4.4531 8.3343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 2 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 3 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 -0.07 -0.15 4 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 5 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 -0.07 0.05 0.12 6 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 7 1 -0.04 -0.03 0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 8 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 9 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 10 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 11 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 -0.02 -0.01 0.00 12 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 13 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 14 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 15 6 0.10 -0.21 0.11 0.13 -0.01 0.09 -0.09 0.02 0.03 16 1 0.06 -0.48 0.10 0.04 -0.28 0.13 -0.11 0.08 0.06 17 1 0.29 -0.14 0.30 0.36 0.04 0.22 -0.20 0.02 0.09 18 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 19 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 0.01 13 14 15 A A A Frequencies -- 448.2723 489.3896 558.2109 Red. masses -- 2.8239 4.8023 6.7802 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.5938 0.5142 1.3798 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 2 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 3 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 4 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 5 6 -0.07 0.02 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 6 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 7 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 8 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 9 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 10 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.04 11 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 12 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 13 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 14 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 15 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 16 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 17 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 18 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 19 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 707.5141 712.6681 747.5853 Red. masses -- 1.4155 1.7364 1.1257 Frc consts -- 0.4175 0.5196 0.3707 IR Inten -- 21.3951 0.6643 7.5668 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 2 6 -0.04 -0.01 0.09 -0.07 -0.01 0.16 -0.03 0.00 0.05 3 6 0.05 -0.01 -0.11 0.07 0.00 -0.14 0.02 -0.01 -0.05 4 6 0.01 0.00 0.01 -0.02 0.00 0.03 0.01 0.00 -0.01 5 6 0.03 0.00 -0.04 0.01 0.00 -0.03 0.01 0.00 -0.01 6 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 -0.01 7 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 -0.04 -0.01 0.08 8 1 -0.17 0.00 0.37 -0.04 0.00 0.09 -0.05 0.00 0.10 9 1 -0.03 0.01 0.08 0.10 0.00 -0.21 -0.05 0.01 0.10 10 1 -0.08 0.01 0.14 0.06 0.01 -0.12 -0.05 0.00 0.09 11 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 12 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 0.04 0.04 13 1 0.02 -0.03 0.01 0.23 0.07 -0.29 -0.29 -0.19 0.47 14 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 0.28 0.09 -0.62 15 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 -0.01 16 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 0.13 -0.04 -0.18 17 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 -0.15 0.05 0.24 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 813.7967 822.3764 855.4454 Red. masses -- 1.2855 5.2297 2.8849 Frc consts -- 0.5016 2.0839 1.2438 IR Inten -- 51.7158 5.3881 28.5526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 2 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 4 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 5 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 6 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 7 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 8 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 9 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 10 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 11 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.03 12 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 13 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 14 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 15 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 16 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 17 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.02 19 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 22 23 24 A A A Frequencies -- 893.3877 897.8438 945.4721 Red. masses -- 4.4507 1.6012 1.5383 Frc consts -- 2.0930 0.7605 0.8102 IR Inten -- 84.3992 16.4141 6.3026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 -0.02 -0.10 -0.03 2 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 0.03 0.02 -0.02 3 6 -0.04 0.06 0.05 0.03 0.00 -0.06 0.02 0.00 0.01 4 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 -0.03 0.04 -0.05 5 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 -0.04 0.02 0.00 6 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 -0.03 -0.02 0.01 7 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 -0.08 -0.09 0.02 8 1 -0.25 0.07 0.09 0.22 0.00 -0.42 -0.10 0.04 0.12 9 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 -0.01 -0.03 -0.11 10 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 -0.02 0.06 -0.18 11 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 0.01 -0.02 0.00 12 6 0.10 -0.07 0.04 0.02 0.01 0.00 0.05 0.11 0.05 13 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 0.46 -0.40 0.05 14 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 -0.42 -0.05 -0.18 15 6 0.06 0.11 0.02 0.00 0.03 0.00 0.06 -0.04 0.06 16 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 0.17 0.38 -0.02 17 1 -0.06 0.17 0.30 0.03 0.06 0.10 -0.23 -0.12 -0.20 18 8 0.19 -0.09 0.06 0.04 -0.02 0.01 -0.01 0.01 0.00 19 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 955.6255 962.5810 985.6963 Red. masses -- 1.5446 1.5123 1.6818 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0097 1.4702 3.7789 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 2 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 4 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 5 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 6 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 7 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 8 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.27 9 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 10 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 11 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 12 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 13 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 14 1 0.31 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 15 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 16 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 17 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 18 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 19 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5886 1057.9955 1106.3656 Red. masses -- 1.3832 1.2667 1.7929 Frc consts -- 0.8825 0.8354 1.2930 IR Inten -- 122.4773 19.8669 4.0121 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 0.01 2 6 -0.02 0.00 0.04 0.00 0.00 0.01 0.01 0.04 0.01 3 6 0.00 0.00 0.00 0.01 0.00 -0.04 0.02 -0.03 0.01 4 6 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.01 0.06 0.00 5 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.10 0.13 -0.05 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 -0.07 -0.02 0.07 -0.01 0.00 -0.01 0.53 0.07 0.28 8 1 -0.04 0.01 0.01 0.03 -0.01 -0.02 0.49 0.18 0.27 9 1 -0.01 -0.02 0.00 0.01 0.04 0.02 -0.04 0.34 -0.02 10 1 -0.01 0.02 -0.03 0.00 0.01 0.00 0.07 -0.29 0.03 11 8 0.03 -0.05 -0.01 -0.02 0.03 0.02 0.00 0.00 0.00 12 6 0.08 0.01 -0.09 0.02 0.01 -0.03 0.00 -0.02 -0.01 13 1 -0.43 -0.20 0.55 -0.11 -0.06 0.15 -0.06 0.02 0.02 14 1 -0.31 -0.08 0.54 -0.11 -0.02 0.13 0.05 0.00 0.05 15 6 0.01 0.02 -0.01 -0.08 0.01 0.09 -0.01 0.01 -0.01 16 1 -0.08 0.02 0.10 0.43 -0.16 -0.56 -0.02 -0.05 -0.01 17 1 -0.06 0.04 0.11 0.38 -0.10 -0.47 0.05 0.02 0.02 18 8 -0.07 0.03 -0.02 0.04 -0.02 0.01 0.01 0.00 0.00 19 16 0.03 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9161 1178.5880 1194.4446 Red. masses -- 1.3698 11.5725 1.0587 Frc consts -- 1.0990 9.4711 0.8900 IR Inten -- 11.9521 266.7002 1.8183 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 2 6 0.02 0.08 0.02 0.01 0.02 0.01 -0.01 -0.04 -0.01 3 6 -0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 0.03 -0.01 4 6 0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 0.01 0.01 5 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.29 0.02 0.15 0.11 0.02 0.06 -0.24 -0.08 -0.12 8 1 -0.28 -0.13 -0.15 -0.18 -0.07 -0.10 -0.27 -0.05 -0.14 9 1 0.13 0.53 0.07 0.05 0.21 0.02 0.14 0.63 0.08 10 1 -0.34 0.45 -0.17 -0.13 0.19 -0.07 0.36 -0.48 0.18 11 8 0.00 0.01 0.00 0.11 -0.30 -0.01 0.00 0.00 0.00 12 6 0.01 -0.05 0.00 0.01 0.00 -0.04 0.00 0.01 0.00 13 1 -0.04 0.05 -0.01 -0.11 -0.12 0.20 0.03 -0.03 0.01 14 1 0.18 0.01 0.07 0.03 0.01 0.26 -0.02 -0.01 0.00 15 6 0.00 -0.05 0.01 0.04 -0.05 -0.06 0.01 0.00 0.00 16 1 0.02 0.05 -0.01 -0.19 0.09 0.24 0.00 0.04 0.01 17 1 -0.16 -0.07 -0.08 -0.18 -0.02 0.14 -0.03 -0.01 -0.01 18 8 -0.02 0.01 -0.01 0.47 -0.18 0.16 0.00 0.00 0.00 19 16 0.01 -0.01 0.00 -0.29 0.24 -0.07 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4427 1301.8896 1322.5834 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1460 1.2397 IR Inten -- 1.0094 27.1162 23.0310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.03 0.02 0.01 -0.02 -0.04 -0.01 2 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 0.03 0.06 0.02 3 6 0.06 -0.07 0.04 0.03 -0.04 0.02 0.04 0.03 0.02 4 6 0.00 0.03 0.00 -0.03 0.02 -0.02 0.04 0.00 0.02 5 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 -0.01 0.06 -0.01 6 6 -0.01 0.03 0.00 0.00 -0.04 0.00 -0.02 -0.02 -0.01 7 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 -0.07 -0.05 -0.04 8 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 -0.21 -0.05 -0.11 9 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 -0.08 -0.23 -0.04 10 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 0.08 -0.14 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.03 0.00 0.03 0.00 0.01 0.02 -0.02 0.00 13 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 -0.11 0.16 -0.02 14 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 -0.10 -0.04 -0.07 15 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 0.01 0.01 0.01 16 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 -0.12 -0.61 0.01 17 1 0.10 0.04 0.03 0.15 0.04 0.09 -0.52 -0.14 -0.33 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6649 1382.1654 1448.0507 Red. masses -- 1.9050 1.9545 6.5202 Frc consts -- 2.0750 2.2000 8.0552 IR Inten -- 7.1901 14.5204 16.7653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 -0.18 -0.15 -0.09 2 6 0.04 0.09 0.03 0.04 0.09 0.02 0.11 0.35 0.06 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 0.25 -0.28 0.12 4 6 0.10 -0.06 0.05 0.05 0.02 0.03 -0.22 0.06 -0.12 5 6 0.03 0.07 0.01 -0.04 0.14 -0.02 0.07 -0.18 0.03 6 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 0.19 0.00 7 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 0.07 -0.02 0.04 8 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 0.02 0.05 0.02 9 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 0.15 0.39 0.08 10 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 0.29 -0.25 0.14 11 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 -0.05 -0.02 -0.03 13 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 -0.06 0.04 0.00 14 1 -0.11 -0.08 -0.09 0.24 0.10 0.15 0.22 0.09 0.10 15 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 -0.05 0.01 -0.02 16 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 -0.02 -0.12 -0.02 17 1 0.27 0.03 0.20 0.29 0.03 0.17 0.22 0.02 0.09 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.7513 1651.1337 1658.8258 Red. masses -- 8.3364 9.6259 9.8551 Frc consts -- 12.1493 15.4617 15.9777 IR Inten -- 140.3867 98.4920 17.9897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 2 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 5 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 6 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 7 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 8 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 9 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 10 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 11 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 12 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 13 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 14 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 15 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 16 1 -0.22 0.06 0.05 0.19 -0.06 0.08 0.06 -0.02 0.03 17 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2856 2707.7742 2709.9105 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0372 4.7356 4.7330 IR Inten -- 48.6767 34.7148 63.7523 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.18 -0.02 0.00 0.01 0.00 0.01 -0.05 0.01 8 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 9 1 0.09 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 10 1 0.02 -0.27 0.01 0.00 0.00 0.00 0.01 0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 -0.01 0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 13 1 0.02 -0.01 -0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 14 1 0.00 -0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 15 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 16 1 -0.01 -0.01 0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 17 1 0.01 -0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8948 2746.8347 2756.4919 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5741 50.2087 71.9260 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 5 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 6 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 8 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 9 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 10 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 14 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 17 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2340 2765.5633 2776.0228 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8425 4.7896 IR Inten -- 225.1503 209.3208 112.0690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 5 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 6 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 7 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 8 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 9 1 0.19 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 10 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 13 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 14 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 15 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 16 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 17 1 -0.07 0.69 -0.19 0.02 -0.22 0.06 0.02 -0.17 0.05 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.363682612.059723048.64607 X 0.99981 0.00228 0.01923 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.03316 0.02841 Rotational constants (GHZ): 2.01116 0.69093 0.59198 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.8 (Joules/Mol) 82.76811 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.07 138.11 155.08 227.88 314.21 (Kelvin) 344.26 419.77 437.38 500.72 603.75 628.10 644.96 704.12 803.14 1017.95 1025.37 1075.61 1170.87 1183.21 1230.79 1285.38 1291.80 1360.32 1374.93 1384.94 1418.20 1497.17 1522.22 1591.81 1678.93 1695.72 1718.54 1829.32 1873.13 1902.90 1956.25 1988.63 2083.42 2262.84 2375.61 2386.68 2495.25 3895.88 3898.95 3947.85 3952.08 3965.97 3972.79 3979.02 3994.07 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142127 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128172 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.866 Vibration 1 0.597 1.970 4.267 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.972 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856528D-44 -44.067258 -101.468612 Total V=0 0.400049D+17 16.602113 38.227777 Vib (Bot) 0.104557D-57 -57.980648 -133.505376 Vib (Bot) 1 0.312282D+01 0.494547 1.138736 Vib (Bot) 2 0.213962D+01 0.330336 0.760626 Vib (Bot) 3 0.190104D+01 0.278992 0.642403 Vib (Bot) 4 0.127705D+01 0.106207 0.244550 Vib (Bot) 5 0.906348D+00 -0.042705 -0.098332 Vib (Bot) 6 0.819752D+00 -0.086317 -0.198753 Vib (Bot) 7 0.654837D+00 -0.183867 -0.423370 Vib (Bot) 8 0.624184D+00 -0.204687 -0.471309 Vib (Bot) 9 0.530819D+00 -0.275054 -0.633335 Vib (Bot) 10 0.418558D+00 -0.378244 -0.870940 Vib (Bot) 11 0.397079D+00 -0.401124 -0.923621 Vib (Bot) 12 0.383088D+00 -0.416702 -0.959492 Vib (Bot) 13 0.338982D+00 -0.469823 -1.081808 Vib (Bot) 14 0.278915D+00 -0.554529 -1.276850 Vib (V=0) 0.488341D+03 2.688723 6.191013 Vib (V=0) 1 0.366259D+01 0.563789 1.298171 Vib (V=0) 2 0.269726D+01 0.430923 0.992237 Vib (V=0) 3 0.246570D+01 0.391940 0.902475 Vib (V=0) 4 0.187144D+01 0.272176 0.626708 Vib (V=0) 5 0.153512D+01 0.186141 0.428606 Vib (V=0) 6 0.146021D+01 0.164414 0.378577 Vib (V=0) 7 0.132390D+01 0.121855 0.280582 Vib (V=0) 8 0.129975D+01 0.113861 0.262175 Vib (V=0) 9 0.122922D+01 0.089631 0.206384 Vib (V=0) 10 0.115207D+01 0.061478 0.141557 Vib (V=0) 11 0.113849D+01 0.056330 0.129704 Vib (V=0) 12 0.112989D+01 0.053035 0.122117 Vib (V=0) 13 0.110408D+01 0.042999 0.099010 Vib (V=0) 14 0.107253D+01 0.030410 0.070023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956920D+06 5.980876 13.771475 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004423 0.000001107 -0.000002045 2 6 -0.000015944 0.000003521 0.000020674 3 6 -0.000012910 -0.000030961 -0.000017349 4 6 0.000004086 0.000001160 0.000007558 5 6 -0.000002699 -0.000002866 -0.000001045 6 6 -0.000002921 0.000001396 -0.000000651 7 1 0.000000094 0.000000038 -0.000000604 8 1 0.000000005 0.000000035 -0.000000330 9 1 0.000000344 0.000000066 -0.000000118 10 1 0.000000022 0.000000003 0.000000096 11 8 -0.000003536 0.000028708 -0.000011317 12 6 0.000020369 0.000011296 -0.000017016 13 1 -0.000006787 -0.000004002 0.000004370 14 1 -0.000022657 -0.000013875 0.000018852 15 6 0.000017540 0.000008938 -0.000004185 16 1 -0.000001836 -0.000001263 0.000006847 17 1 0.000000634 0.000004655 0.000006677 18 8 0.000008795 0.000006904 -0.000003268 19 16 0.000012978 -0.000014859 -0.000007145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030961 RMS 0.000010503 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027727 RMS 0.000006489 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02605 0.00278 0.00624 0.00849 0.01078 Eigenvalues --- 0.01308 0.01468 0.01601 0.01882 0.01943 Eigenvalues --- 0.02127 0.02281 0.02338 0.02586 0.02850 Eigenvalues --- 0.03042 0.03100 0.03696 0.04320 0.05048 Eigenvalues --- 0.05547 0.05760 0.06613 0.08300 0.10321 Eigenvalues --- 0.10862 0.10946 0.11088 0.11168 0.13925 Eigenvalues --- 0.14805 0.15017 0.16397 0.23767 0.25918 Eigenvalues --- 0.26159 0.26236 0.27145 0.27328 0.27769 Eigenvalues --- 0.28035 0.32115 0.36390 0.39633 0.42077 Eigenvalues --- 0.44623 0.51087 0.60784 0.63168 0.64074 Eigenvalues --- 0.70798 Eigenvectors required to have negative eigenvalues: R13 R18 D24 D27 D16 1 -0.68163 -0.47626 -0.26940 -0.23618 0.18788 R14 D13 A25 R15 R7 1 -0.15325 0.15109 0.10595 0.10363 0.08537 Angle between quadratic step and forces= 54.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028163 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76108 0.00000 0.00000 0.00001 0.00001 2.76110 R2 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R4 2.75788 -0.00001 0.00000 -0.00004 -0.00004 2.75785 R5 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59240 R6 2.75659 0.00000 0.00000 -0.00002 -0.00002 2.75657 R7 2.58988 0.00003 0.00000 0.00004 0.00004 2.58993 R8 2.55901 0.00000 0.00000 0.00001 0.00001 2.55901 R9 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R10 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R11 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 3.92624 0.00000 0.00000 -0.00022 -0.00022 3.92602 R14 4.17080 0.00000 0.00000 0.00031 0.00031 4.17112 R15 2.74746 0.00002 0.00000 0.00006 0.00006 2.74753 R16 2.05053 0.00000 0.00000 -0.00004 -0.00004 2.05049 R17 2.04578 0.00001 0.00000 0.00003 0.00003 2.04580 R18 4.43849 0.00003 0.00000 0.00073 0.00073 4.43921 R19 2.04829 0.00000 0.00000 0.00001 0.00001 2.04830 R20 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R21 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A2 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A3 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11846 A4 2.05100 0.00000 0.00000 -0.00002 -0.00002 2.05097 A5 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A6 2.12250 0.00000 0.00000 0.00002 0.00002 2.12252 A7 2.06221 0.00000 0.00000 0.00004 0.00004 2.06225 A8 2.11019 0.00000 0.00000 -0.00003 -0.00003 2.11016 A9 2.10297 0.00000 0.00000 0.00002 0.00002 2.10299 A10 2.12388 0.00000 0.00000 -0.00001 -0.00001 2.12387 A11 2.04201 0.00000 0.00000 0.00001 0.00001 2.04202 A12 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A13 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A14 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A15 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A18 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A19 2.12838 -0.00001 0.00000 -0.00015 -0.00015 2.12823 A20 1.87660 -0.00001 0.00000 -0.00036 -0.00036 1.87624 A21 2.14658 0.00000 0.00000 0.00006 0.00006 2.14664 A22 2.12659 -0.00001 0.00000 -0.00021 -0.00021 2.12638 A23 1.71904 0.00001 0.00000 -0.00001 -0.00001 1.71902 A24 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A25 1.50497 0.00000 0.00000 -0.00024 -0.00024 1.50473 A26 1.81059 0.00002 0.00000 0.00063 0.00063 1.81122 A27 1.67304 0.00001 0.00000 0.00001 0.00001 1.67305 A28 2.16445 0.00000 0.00000 -0.00007 -0.00007 2.16438 A29 2.13116 0.00000 0.00000 0.00006 0.00006 2.13122 A30 1.72909 0.00000 0.00000 -0.00006 -0.00006 1.72903 A31 1.97824 0.00000 0.00000 -0.00002 -0.00002 1.97823 A32 1.68582 0.00000 0.00000 0.00005 0.00005 1.68587 A33 2.24716 -0.00001 0.00000 -0.00020 -0.00020 2.24697 A34 1.73540 0.00001 0.00000 0.00020 0.00020 1.73560 D1 -0.00994 0.00000 0.00000 -0.00010 -0.00010 -0.01004 D2 -3.02978 0.00000 0.00000 -0.00005 -0.00005 -3.02983 D3 -3.13200 0.00000 0.00000 -0.00011 -0.00011 -3.13211 D4 0.13135 0.00000 0.00000 -0.00005 -0.00005 0.13130 D5 0.02010 0.00000 0.00000 0.00003 0.00003 0.02013 D6 -3.12235 0.00000 0.00000 0.00001 0.00001 -3.12234 D7 3.14130 0.00000 0.00000 0.00004 0.00004 3.14134 D8 -0.00115 0.00000 0.00000 0.00002 0.00002 -0.00113 D9 -0.01419 0.00000 0.00000 0.00011 0.00011 -0.01407 D10 -3.02240 0.00000 0.00000 -0.00009 -0.00009 -3.02249 D11 3.00421 0.00000 0.00000 0.00005 0.00005 3.00427 D12 -0.00401 0.00000 0.00000 -0.00015 -0.00015 -0.00415 D13 -2.77219 0.00001 0.00000 -0.00007 -0.00007 -2.77225 D14 -0.03311 -0.00002 0.00000 -0.00048 -0.00048 -0.03359 D15 1.92255 0.00000 0.00000 0.00022 0.00022 1.92277 D16 0.49623 0.00001 0.00000 0.00000 0.00000 0.49622 D17 -3.04788 -0.00002 0.00000 -0.00041 -0.00041 -3.04830 D18 -1.09222 0.00000 0.00000 0.00028 0.00028 -1.09194 D19 0.02959 0.00000 0.00000 -0.00006 -0.00006 0.02953 D20 -3.12318 0.00000 0.00000 -0.00004 -0.00004 -3.12322 D21 3.03838 0.00000 0.00000 0.00014 0.00014 3.03852 D22 -0.11439 0.00000 0.00000 0.00016 0.00016 -0.11423 D23 1.07851 0.00001 0.00000 0.00037 0.00037 1.07889 D24 -0.39433 0.00000 0.00000 0.00005 0.00005 -0.39428 D25 2.90348 0.00001 0.00000 0.00032 0.00032 2.90380 D26 -1.92660 0.00000 0.00000 0.00017 0.00017 -1.92643 D27 2.88374 0.00000 0.00000 -0.00015 -0.00015 2.88359 D28 -0.10163 0.00000 0.00000 0.00012 0.00012 -0.10151 D29 -0.02041 0.00000 0.00000 -0.00002 -0.00002 -0.02043 D30 3.12319 0.00000 0.00000 0.00000 0.00000 3.12319 D31 3.13284 0.00000 0.00000 -0.00004 -0.00004 3.13280 D32 -0.00675 0.00000 0.00000 -0.00002 -0.00002 -0.00677 D33 -0.00487 0.00000 0.00000 0.00003 0.00003 -0.00484 D34 3.13754 0.00000 0.00000 0.00005 0.00005 3.13759 D35 3.13479 0.00000 0.00000 0.00002 0.00002 3.13481 D36 -0.00598 0.00000 0.00000 0.00003 0.00003 -0.00595 D37 -0.98792 0.00000 0.00000 -0.00053 -0.00053 -0.98845 D38 3.13319 0.00000 0.00000 -0.00058 -0.00058 3.13261 D39 0.05929 0.00000 0.00000 0.00049 0.00049 0.05978 D40 -1.82066 -0.00001 0.00000 0.00025 0.00025 -1.82042 D41 0.54806 0.00000 0.00000 0.00027 0.00027 0.54834 D42 -1.33189 -0.00001 0.00000 0.00003 0.00003 -1.33185 D43 0.88452 0.00000 0.00000 -0.00039 -0.00039 0.88413 D44 -3.10977 0.00000 0.00000 -0.00052 -0.00052 -3.11029 D45 -1.25895 0.00000 0.00000 -0.00041 -0.00041 -1.25937 D46 1.02994 0.00000 0.00000 -0.00055 -0.00055 1.02939 D47 3.08105 0.00000 0.00000 -0.00039 -0.00039 3.08066 D48 -0.91324 -0.00001 0.00000 -0.00052 -0.00052 -0.91376 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001793 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-4.119725D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4611 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3543 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,12) 1.3718 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4587 -DE/DX = 0.0 ! ! R7 R(3,15) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3542 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.448 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0877 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,15) 2.0777 -DE/DX = 0.0 ! ! R14 R(11,16) 2.2071 -DE/DX = 0.0 ! ! R15 R(11,19) 1.4539 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0851 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0826 -DE/DX = 0.0 ! ! R18 R(12,19) 2.3487 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0839 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0838 -DE/DX = 0.0 ! ! R21 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.6093 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.0019 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3791 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.5135 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4948 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.6103 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1559 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.9051 -DE/DX = 0.0 ! ! A9 A(4,3,15) 120.4912 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.6892 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.9985 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.3091 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.1836 -DE/DX = 0.0 ! ! A14 A(4,5,9) 121.8775 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.9387 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8242 -DE/DX = 0.0 ! ! A17 A(1,6,10) 121.5299 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.6459 -DE/DX = 0.0 ! ! A19 A(15,11,19) 121.9474 -DE/DX = 0.0 ! ! A20 A(16,11,19) 107.5214 -DE/DX = 0.0 ! ! A21 A(2,12,13) 122.99 -DE/DX = 0.0 ! ! A22 A(2,12,14) 121.8445 -DE/DX = 0.0 ! ! A23 A(2,12,19) 98.4937 -DE/DX = 0.0 ! ! A24 A(13,12,14) 111.61 -DE/DX = 0.0 ! ! A25 A(13,12,19) 86.2283 -DE/DX = 0.0 ! ! A26 A(14,12,19) 103.739 -DE/DX = 0.0 ! ! A27 A(3,15,11) 95.8579 -DE/DX = 0.0 ! ! A28 A(3,15,16) 124.014 -DE/DX = 0.0 ! ! A29 A(3,15,17) 122.1064 -DE/DX = 0.0 ! ! A30 A(11,15,17) 99.0694 -DE/DX = 0.0 ! ! A31 A(16,15,17) 113.345 -DE/DX = 0.0 ! ! A32 A(11,19,12) 96.5904 -DE/DX = 0.0 ! ! A33 A(11,19,18) 128.753 -DE/DX = 0.0 ! ! A34 A(12,19,18) 99.4312 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.5695 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -173.5936 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4502 -DE/DX = 0.0 ! ! D4 D(7,1,2,12) 7.5258 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.1514 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -178.8975 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9831 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0657 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.8128 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) -173.171 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 172.1286 -DE/DX = 0.0 ! ! D12 D(12,2,3,15) -0.2296 -DE/DX = 0.0 ! ! D13 D(1,2,12,13) -158.8346 -DE/DX = 0.0 ! ! D14 D(1,2,12,14) -1.8972 -DE/DX = 0.0 ! ! D15 D(1,2,12,19) 110.1541 -DE/DX = 0.0 ! ! D16 D(3,2,12,13) 28.4317 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -174.6309 -DE/DX = 0.0 ! ! D18 D(3,2,12,19) -62.5796 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 1.6954 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -178.9451 -DE/DX = 0.0 ! ! D21 D(15,3,4,5) 174.0865 -DE/DX = 0.0 ! ! D22 D(15,3,4,8) -6.554 -DE/DX = 0.0 ! ! D23 D(2,3,15,11) 61.7943 -DE/DX = 0.0 ! ! D24 D(2,3,15,16) -22.5936 -DE/DX = 0.0 ! ! D25 D(2,3,15,17) 166.3572 -DE/DX = 0.0 ! ! D26 D(4,3,15,11) -110.3858 -DE/DX = 0.0 ! ! D27 D(4,3,15,16) 165.2263 -DE/DX = 0.0 ! ! D28 D(4,3,15,17) -5.8229 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -1.1695 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 178.9453 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.4985 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.3867 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.2792 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.7678 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.6104 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.3426 -DE/DX = 0.0 ! ! D37 D(19,11,15,3) -56.6039 -DE/DX = 0.0 ! ! D38 D(19,11,15,17) 179.5183 -DE/DX = 0.0 ! ! D39 D(15,11,19,12) 3.3971 -DE/DX = 0.0 ! ! D40 D(15,11,19,18) -104.3162 -DE/DX = 0.0 ! ! D41 D(16,11,19,12) 31.4018 -DE/DX = 0.0 ! ! D42 D(16,11,19,18) -76.3115 -DE/DX = 0.0 ! ! D43 D(2,12,19,11) 50.6791 -DE/DX = 0.0 ! ! D44 D(2,12,19,18) -178.177 -DE/DX = 0.0 ! ! D45 D(13,12,19,11) -72.1328 -DE/DX = 0.0 ! ! D46 D(13,12,19,18) 59.0112 -DE/DX = 0.0 ! ! D47 D(14,12,19,11) 176.531 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 16 22:52:55 2017.