Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Exercise 3 TS comp\SJ1815_PM6innerC=C-C=Cendoproduct.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=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; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.27245 -0.85139 0. C -4.16296 0.53618 -0.53966 C -5.47276 0.95797 -1.16114 C -5.99786 -0.05312 -2.11258 C -5.08196 -1.26865 -2.23245 C -4.7618 -1.77583 -0.84182 H -3.96442 -1.03748 1.02153 H -3.77336 1.27094 0.18708 H -5.44281 -2.04451 -2.93701 H -4.9152 -2.82041 -0.61709 O -3.83326 -0.84174 -2.81865 S -2.99138 0.39187 -2.00189 O -3.06034 1.65027 -2.73077 C -7.13207 0.04941 -2.80599 H -7.47894 -0.70411 -3.49921 H -7.79468 0.90237 -2.74106 C -6.06164 2.1224 -0.87764 H -6.98858 2.44612 -1.32917 H -5.65416 2.84588 -0.1872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0831 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5099 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1044 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.8792 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4843 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5145 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.1084 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.444 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0794 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.7022 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4559 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.082 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0807 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1065 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.6723 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.2202 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1714 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 113.9765 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 104.8107 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 113.0175 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 104.0044 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 110.0697 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3607 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 122.6008 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 125.035 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3605 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 125.5842 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 122.0551 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.7455 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 114.3249 calculate D2E/DX2 analytically ! ! A18 A(4,5,11) 108.3775 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 114.7134 calculate D2E/DX2 analytically ! ! A20 A(6,5,11) 106.7962 calculate D2E/DX2 analytically ! ! A21 A(9,5,11) 103.3219 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 114.9729 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 125.9833 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 119.0256 calculate D2E/DX2 analytically ! ! A25 A(5,11,12) 116.5608 calculate D2E/DX2 analytically ! ! A26 A(2,12,11) 96.9303 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 107.0765 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 111.2695 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 123.5617 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 123.3899 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.0446 calculate D2E/DX2 analytically ! ! A32 A(3,17,18) 123.42 calculate D2E/DX2 analytically ! ! A33 A(3,17,19) 123.6113 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9609 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.7199 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.9835 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,12) -60.614 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -128.9287 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.6651 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,12) 119.7374 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0676 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -179.5107 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -178.3098 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.1118 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -49.9519 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,17) 130.6996 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -178.7392 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,17) 1.9123 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,4) 61.9053 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,17) -117.4432 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,11) 53.7671 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,13) 168.5776 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,11) -61.9261 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,13) 52.8843 calculate D2E/DX2 analytically ! ! D21 D(8,2,12,11) 176.7305 calculate D2E/DX2 analytically ! ! D22 D(8,2,12,13) -68.459 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.2012 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,14) 179.9573 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,5) 179.1284 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,14) -0.713 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,18) 178.7454 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,19) -0.1691 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,18) -0.5187 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,19) -179.4332 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 50.4615 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -179.9016 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,11) -65.2791 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,6) -129.6906 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,9) -0.0538 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,11) 114.5687 calculate D2E/DX2 analytically ! ! D37 D(3,4,14,15) 179.3488 calculate D2E/DX2 analytically ! ! D38 D(3,4,14,16) 0.1074 calculate D2E/DX2 analytically ! ! D39 D(5,4,14,15) -0.4782 calculate D2E/DX2 analytically ! ! D40 D(5,4,14,16) -179.7196 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -53.1817 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,10) 128.2789 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,1) 177.3962 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,10) -1.1432 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,1) 63.5755 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,10) -114.9639 calculate D2E/DX2 analytically ! ! D47 D(4,5,11,12) 57.2716 calculate D2E/DX2 analytically ! ! D48 D(6,5,11,12) -59.7293 calculate D2E/DX2 analytically ! ! D49 D(9,5,11,12) 178.9209 calculate D2E/DX2 analytically ! ! D50 D(5,11,12,2) 3.5332 calculate D2E/DX2 analytically ! ! D51 D(5,11,12,13) -107.8588 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.272446 -0.851393 0.000000 2 6 0 -4.162962 0.536181 -0.539659 3 6 0 -5.472757 0.957966 -1.161140 4 6 0 -5.997862 -0.053123 -2.112582 5 6 0 -5.081959 -1.268646 -2.232451 6 6 0 -4.761804 -1.775826 -0.841818 7 1 0 -3.964421 -1.037479 1.021530 8 1 0 -3.773360 1.270939 0.187077 9 1 0 -5.442807 -2.044506 -2.937007 10 1 0 -4.915204 -2.820411 -0.617094 11 8 0 -3.833264 -0.841737 -2.818653 12 16 0 -2.991385 0.391871 -2.001894 13 8 0 -3.060337 1.650270 -2.730771 14 6 0 -7.132067 0.049413 -2.805991 15 1 0 -7.478943 -0.704109 -3.499209 16 1 0 -7.794678 0.902374 -2.741060 17 6 0 -6.061638 2.122400 -0.877639 18 1 0 -6.988581 2.446119 -1.329169 19 1 0 -5.654156 2.845877 -0.187202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492843 0.000000 3 C 2.462270 1.509869 0.000000 4 C 2.842059 2.487614 1.484344 0.000000 5 C 2.411068 2.639602 2.501646 1.526677 0.000000 6 C 1.342649 2.407340 2.842717 2.471920 1.514461 7 H 1.083066 2.225564 3.319778 3.863483 3.448293 8 H 2.188236 1.104447 2.191710 3.462655 3.743800 9 H 3.379242 3.747696 3.488472 2.225617 1.108408 10 H 2.161244 3.440723 3.857847 3.326637 2.246143 11 O 2.852679 2.683500 2.945202 2.409550 1.443996 12 S 2.682238 1.879242 2.680399 3.041246 2.679734 13 O 3.896747 2.694058 2.960202 3.451486 3.585436 14 C 4.106394 3.766801 2.506853 1.333323 2.503831 15 H 4.748450 4.614432 3.500549 2.130755 2.769280 16 H 4.795334 4.262584 2.809013 2.129908 3.511532 17 C 3.579791 2.497057 1.335313 2.502409 3.780804 18 H 4.474111 3.500759 2.130858 2.800263 4.272073 19 H 3.951452 2.771747 2.132057 3.497059 4.630308 6 7 8 9 10 6 C 0.000000 7 H 2.157091 0.000000 8 H 3.364286 2.462034 0.000000 9 H 2.219408 4.343932 4.851714 0.000000 10 H 1.079440 2.601523 4.323152 2.502477 0.000000 11 O 2.375413 3.847405 3.674425 2.012782 3.151604 12 S 3.029698 3.482949 2.485124 3.580480 3.992181 13 O 4.266294 4.703310 3.027562 4.401144 5.281586 14 C 3.578773 5.085787 4.661705 2.693559 4.235757 15 H 3.948816 5.735859 5.587563 2.501716 4.399782 16 H 4.469698 5.708851 4.988068 3.775420 5.163500 17 C 4.109382 4.241462 2.663611 4.689036 5.080706 18 H 4.798007 5.177527 3.744021 5.014008 5.704584 19 H 4.752363 4.404167 2.481513 5.614440 5.730417 11 12 13 14 15 11 O 0.000000 12 S 1.702247 0.000000 13 O 2.610601 1.455879 0.000000 14 C 3.417076 4.231914 4.375773 0.000000 15 H 3.711209 4.856058 5.065341 1.081050 0.000000 16 H 4.329058 4.886574 4.793062 1.082041 1.804236 17 C 4.185606 3.699342 3.558766 3.026819 4.107376 18 H 4.794224 4.544235 4.246053 2.818828 3.856613 19 H 4.882487 4.050383 3.824541 4.106396 5.186679 16 17 18 19 16 H 0.000000 17 C 2.822097 0.000000 18 H 2.241958 1.080693 0.000000 19 H 3.857620 1.079891 1.801273 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348964 -0.986607 1.704040 2 6 0 0.458448 0.400967 1.164381 3 6 0 -0.851347 0.822752 0.542900 4 6 0 -1.376452 -0.188337 -0.408542 5 6 0 -0.460549 -1.403860 -0.528411 6 6 0 -0.140394 -1.911040 0.862222 7 1 0 0.656989 -1.172693 2.725570 8 1 0 0.848050 1.135725 1.891117 9 1 0 -0.821397 -2.179720 -1.232967 10 1 0 -0.293794 -2.955625 1.086946 11 8 0 0.788146 -0.976951 -1.114613 12 16 0 1.630025 0.256657 -0.297854 13 8 0 1.561073 1.515056 -1.026731 14 6 0 -2.510657 -0.085801 -1.101951 15 1 0 -2.857533 -0.839323 -1.795169 16 1 0 -3.173268 0.767160 -1.037020 17 6 0 -1.440228 1.987186 0.826401 18 1 0 -2.367171 2.310905 0.374871 19 1 0 -1.032746 2.710663 1.516838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574104 1.1201951 0.9689912 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 352.8264773926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588381901E-01 A.U. after 20 cycles NFock= 19 Conv=0.40D-08 -V/T= 0.9991 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=1.27D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.68D-05 Max=5.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=3.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.82D-07 Max=9.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.70D-08 Max=4.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=7.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.17311 -1.11269 -1.03892 -1.01203 -0.98349 Alpha occ. eigenvalues -- -0.90309 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63746 -0.61303 -0.59767 -0.55691 Alpha occ. eigenvalues -- -0.54781 -0.52786 -0.51911 -0.50481 -0.49426 Alpha occ. eigenvalues -- -0.47268 -0.46711 -0.45291 -0.43333 -0.40922 Alpha occ. eigenvalues -- -0.39723 -0.38789 -0.36009 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01787 0.03445 0.04160 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11654 0.12698 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18882 0.20155 Alpha virt. eigenvalues -- 0.20266 0.20383 0.20426 0.20694 0.20978 Alpha virt. eigenvalues -- 0.21183 0.21348 0.22116 0.22385 0.22814 Alpha virt. eigenvalues -- 0.23223 0.23516 0.26764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095715 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414590 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912386 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047045 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843460 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250176 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850326 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821090 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851070 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835805 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572374 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822596 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.652673 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311851 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843082 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839296 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.360046 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837232 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839190 Mulliken charges: 1 1 C -0.095715 2 C -0.414590 3 C 0.087614 4 C -0.047045 5 C 0.156540 6 C -0.250176 7 H 0.149674 8 H 0.178910 9 H 0.148930 10 H 0.164195 11 O -0.572374 12 S 1.177404 13 O -0.652673 14 C -0.311851 15 H 0.156918 16 H 0.160704 17 C -0.360046 18 H 0.162768 19 H 0.160810 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053959 2 C -0.235680 3 C 0.087614 4 C -0.047045 5 C 0.305470 6 C -0.085981 11 O -0.572374 12 S 1.177404 13 O -0.652673 14 C 0.005771 17 C -0.036467 APT charges: 1 1 C -0.095715 2 C -0.414590 3 C 0.087614 4 C -0.047045 5 C 0.156540 6 C -0.250176 7 H 0.149674 8 H 0.178910 9 H 0.148930 10 H 0.164195 11 O -0.572374 12 S 1.177404 13 O -0.652673 14 C -0.311851 15 H 0.156918 16 H 0.160704 17 C -0.360046 18 H 0.162768 19 H 0.160810 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053959 2 C -0.235680 3 C 0.087614 4 C -0.047045 5 C 0.305470 6 C -0.085981 11 O -0.572374 12 S 1.177404 13 O -0.652673 14 C 0.005771 17 C -0.036467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7569 Y= -1.5128 Z= 3.5036 Tot= 3.8906 N-N= 3.528264773926D+02 E-N=-6.337246774078D+02 KE=-3.453672705993D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.286 7.847 92.939 10.003 9.835 63.853 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 0.000004085 -0.000009219 0.000013995 2 6 0.000015952 -0.000016080 -0.000030812 3 6 -0.000007750 0.000015533 0.000005143 4 6 -0.000011256 0.000012098 0.000004885 5 6 -0.000018317 -0.000032186 0.000004436 6 6 0.000001835 0.000011729 0.000000297 7 1 -0.000005107 0.000001852 -0.000004703 8 1 0.000006136 0.000019119 0.000007742 9 1 -0.000000936 -0.000005965 -0.000004827 10 1 -0.000006707 -0.000007577 0.000003565 11 8 0.000027557 0.000022471 0.000011480 12 16 -0.000006249 -0.000021367 -0.000014376 13 8 0.000001917 0.000020845 0.000007028 14 6 -0.000005607 0.000002580 -0.000003898 15 1 0.000003572 0.000000172 -0.000000159 16 1 0.000004044 0.000000202 -0.000000626 17 6 -0.000011931 -0.000008489 0.000001364 18 1 0.000004926 -0.000003718 0.000000061 19 1 0.000003836 -0.000002000 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032186 RMS 0.000011508 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026669 RMS 0.000006205 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03558 0.03868 0.04373 0.04505 0.04942 Eigenvalues --- 0.05620 0.05751 0.08013 0.08482 0.08547 Eigenvalues --- 0.08720 0.09495 0.09669 0.09932 0.10449 Eigenvalues --- 0.10643 0.10688 0.13703 0.14377 0.15112 Eigenvalues --- 0.15566 0.16562 0.20017 0.25078 0.25911 Eigenvalues --- 0.26108 0.26826 0.26915 0.27071 0.27925 Eigenvalues --- 0.28085 0.28595 0.30255 0.32570 0.34550 Eigenvalues --- 0.36377 0.43392 0.48699 0.64547 0.77295 Eigenvalues --- 0.78145 RFO step: Lambda=-1.01086026D-07 EMin= 2.20353996D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00097608 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82106 0.00001 0.00000 0.00002 0.00002 2.82109 R2 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R3 2.04670 -0.00001 0.00000 -0.00003 -0.00003 2.04666 R4 2.85324 0.00001 0.00000 0.00006 0.00006 2.85330 R5 2.08710 0.00002 0.00000 0.00008 0.00008 2.08719 R6 3.55125 0.00000 0.00000 -0.00009 -0.00009 3.55116 R7 2.80500 0.00000 0.00000 0.00001 0.00001 2.80502 R8 2.52338 -0.00001 0.00000 -0.00002 -0.00002 2.52336 R9 2.88500 0.00002 0.00000 0.00004 0.00004 2.88504 R10 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R11 2.86192 0.00000 0.00000 -0.00003 -0.00003 2.86189 R12 2.09459 0.00001 0.00000 0.00000 0.00000 2.09459 R13 2.72876 0.00003 0.00000 0.00016 0.00016 2.72892 R14 2.03985 0.00001 0.00000 0.00004 0.00004 2.03988 R15 3.21678 -0.00001 0.00000 -0.00022 -0.00022 3.21656 R16 2.75121 0.00001 0.00000 0.00004 0.00004 2.75125 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 -0.00001 -0.00001 2.04475 R19 2.04221 -0.00001 0.00000 -0.00002 -0.00002 2.04219 R20 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 A1 2.02644 0.00000 0.00000 -0.00006 -0.00006 2.02638 A2 2.07122 0.00000 0.00000 0.00003 0.00003 2.07125 A3 2.18550 0.00000 0.00000 0.00003 0.00003 2.18553 A4 1.92285 -0.00001 0.00000 -0.00027 -0.00027 1.92258 A5 1.98927 0.00000 0.00000 0.00008 0.00008 1.98935 A6 1.82929 0.00001 0.00000 0.00021 0.00021 1.82951 A7 1.97253 0.00000 0.00000 -0.00007 -0.00007 1.97246 A8 1.81522 0.00000 0.00000 0.00018 0.00018 1.81540 A9 1.92108 -0.00001 0.00000 -0.00010 -0.00010 1.92098 A10 1.96106 0.00000 0.00000 -0.00003 -0.00003 1.96104 A11 2.13979 0.00001 0.00000 0.00004 0.00004 2.13983 A12 2.18227 -0.00001 0.00000 -0.00001 -0.00001 2.18226 A13 1.96106 0.00000 0.00000 0.00000 0.00000 1.96106 A14 2.19186 0.00000 0.00000 0.00001 0.00001 2.19187 A15 2.13026 0.00000 0.00000 -0.00001 -0.00001 2.13025 A16 1.89797 0.00000 0.00000 0.00012 0.00012 1.89809 A17 1.99535 0.00000 0.00000 0.00007 0.00007 1.99541 A18 1.89155 -0.00001 0.00000 -0.00022 -0.00022 1.89132 A19 2.00213 0.00000 0.00000 0.00003 0.00003 2.00216 A20 1.86394 0.00000 0.00000 -0.00005 -0.00005 1.86389 A21 1.80331 0.00001 0.00000 0.00001 0.00001 1.80332 A22 2.00666 0.00000 0.00000 0.00004 0.00004 2.00670 A23 2.19882 0.00000 0.00000 -0.00002 -0.00002 2.19880 A24 2.07739 0.00000 0.00000 -0.00002 -0.00002 2.07737 A25 2.03437 0.00001 0.00000 0.00009 0.00009 2.03446 A26 1.69175 0.00000 0.00000 -0.00003 -0.00003 1.69172 A27 1.86884 -0.00001 0.00000 -0.00022 -0.00022 1.86861 A28 1.94202 0.00001 0.00000 0.00040 0.00040 1.94242 A29 2.15656 0.00000 0.00000 -0.00003 -0.00003 2.15653 A30 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A31 1.97300 0.00000 0.00000 0.00004 0.00004 1.97305 A32 2.15409 0.00000 0.00000 -0.00001 -0.00001 2.15408 A33 2.15742 0.00000 0.00000 -0.00004 -0.00004 2.15738 A34 1.97154 0.00000 0.00000 0.00005 0.00005 1.97159 D1 0.88523 0.00001 0.00000 0.00017 0.00017 0.88540 D2 3.12385 0.00000 0.00000 -0.00010 -0.00010 3.12375 D3 -1.05791 0.00000 0.00000 -0.00004 -0.00004 -1.05795 D4 -2.25023 0.00001 0.00000 0.00036 0.00036 -2.24987 D5 -0.01161 0.00000 0.00000 0.00009 0.00009 -0.01152 D6 2.08981 0.00000 0.00000 0.00016 0.00016 2.08997 D7 0.03609 0.00000 0.00000 0.00022 0.00022 0.03630 D8 -3.13305 0.00000 0.00000 0.00027 0.00027 -3.13279 D9 -3.11209 0.00000 0.00000 0.00001 0.00001 -3.11209 D10 0.00195 0.00000 0.00000 0.00006 0.00006 0.00201 D11 -0.87183 -0.00001 0.00000 -0.00099 -0.00099 -0.87282 D12 2.28114 -0.00001 0.00000 -0.00133 -0.00133 2.27981 D13 -3.11959 0.00000 0.00000 -0.00081 -0.00081 -3.12040 D14 0.03338 0.00000 0.00000 -0.00115 -0.00115 0.03223 D15 1.08045 0.00000 0.00000 -0.00077 -0.00077 1.07968 D16 -2.04977 0.00000 0.00000 -0.00111 -0.00111 -2.05088 D17 0.93841 0.00000 0.00000 -0.00035 -0.00035 0.93807 D18 2.94223 0.00001 0.00000 0.00002 0.00002 2.94225 D19 -1.08082 0.00000 0.00000 -0.00021 -0.00021 -1.08102 D20 0.92301 0.00001 0.00000 0.00016 0.00016 0.92316 D21 3.08453 0.00000 0.00000 -0.00018 -0.00018 3.08435 D22 -1.19484 0.00001 0.00000 0.00019 0.00019 -1.19465 D23 -0.00351 0.00001 0.00000 0.00125 0.00125 -0.00227 D24 3.14085 0.00001 0.00000 0.00164 0.00164 -3.14070 D25 3.12638 0.00001 0.00000 0.00159 0.00159 3.12797 D26 -0.01244 0.00001 0.00000 0.00199 0.00199 -0.01046 D27 3.11970 0.00000 0.00000 0.00026 0.00026 3.11996 D28 -0.00295 0.00000 0.00000 0.00031 0.00031 -0.00265 D29 -0.00905 0.00000 0.00000 -0.00012 -0.00012 -0.00917 D30 -3.13170 0.00000 0.00000 -0.00007 -0.00007 -3.13177 D31 0.88072 0.00000 0.00000 -0.00082 -0.00082 0.87990 D32 -3.13988 0.00000 0.00000 -0.00061 -0.00061 -3.14049 D33 -1.13934 0.00000 0.00000 -0.00070 -0.00070 -1.14004 D34 -2.26353 0.00000 0.00000 -0.00120 -0.00120 -2.26472 D35 -0.00094 0.00000 0.00000 -0.00099 -0.00099 -0.00193 D36 1.99960 0.00000 0.00000 -0.00108 -0.00108 1.99852 D37 3.13023 0.00000 0.00000 -0.00016 -0.00016 3.13007 D38 0.00188 0.00000 0.00000 -0.00008 -0.00008 0.00180 D39 -0.00835 0.00000 0.00000 0.00027 0.00027 -0.00808 D40 -3.13670 0.00000 0.00000 0.00035 0.00035 -3.13635 D41 -0.92820 0.00000 0.00000 -0.00002 -0.00002 -0.92822 D42 2.23889 0.00000 0.00000 -0.00007 -0.00007 2.23882 D43 3.09615 0.00000 0.00000 -0.00025 -0.00025 3.09590 D44 -0.01995 0.00000 0.00000 -0.00030 -0.00030 -0.02025 D45 1.10960 -0.00001 0.00000 -0.00025 -0.00025 1.10935 D46 -2.00650 -0.00001 0.00000 -0.00030 -0.00030 -2.00680 D47 0.99958 0.00000 0.00000 -0.00032 -0.00032 0.99926 D48 -1.04247 0.00000 0.00000 -0.00032 -0.00032 -1.04280 D49 3.12276 0.00000 0.00000 -0.00034 -0.00034 3.12242 D50 0.06167 0.00000 0.00000 0.00051 0.00051 0.06218 D51 -1.88249 0.00001 0.00000 0.00066 0.00066 -1.88183 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003229 0.001800 NO RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-5.054301D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.272103 -0.851049 0.000067 2 6 0 -4.162557 0.536315 -0.540152 3 6 0 -5.472768 0.957847 -1.161005 4 6 0 -5.997777 -0.053079 -2.112684 5 6 0 -5.082261 -1.268969 -2.232049 6 6 0 -4.761963 -1.775649 -0.841282 7 1 0 -3.963911 -1.036805 1.021588 8 1 0 -3.772628 1.271381 0.186165 9 1 0 -5.443290 -2.045034 -2.936285 10 1 0 -4.915712 -2.820099 -0.616071 11 8 0 -3.833495 -0.842407 -2.818561 12 16 0 -2.991575 0.391650 -2.002764 13 8 0 -3.060945 1.650040 -2.731658 14 6 0 -7.131379 0.050042 -2.806994 15 1 0 -7.478088 -0.703339 -3.500449 16 1 0 -7.793532 0.903400 -2.742666 17 6 0 -6.062237 2.121740 -0.876556 18 1 0 -6.989585 2.445131 -1.327460 19 1 0 -5.654824 2.845062 -0.185915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492855 0.000000 3 C 2.462070 1.509901 0.000000 4 C 2.842257 2.487624 1.484351 0.000000 5 C 2.411089 2.639587 2.501667 1.526698 0.000000 6 C 1.342653 2.407311 2.842440 2.472033 1.514446 7 H 1.083048 2.225578 3.319487 3.863676 3.448298 8 H 2.188337 1.104492 2.191722 3.462685 3.743831 9 H 3.379266 3.747678 3.488521 2.225682 1.108407 10 H 2.161253 3.440715 3.857478 3.326727 2.246135 11 O 2.852563 2.683338 2.945441 2.409443 1.444080 12 S 2.682422 1.879192 2.680570 3.040908 2.679776 13 O 3.896751 2.693813 2.960232 3.450903 3.585519 14 C 4.106948 3.766821 2.506867 1.333325 2.503845 15 H 4.749081 4.614417 3.500549 2.130739 2.769253 16 H 4.795950 4.262605 2.809014 2.129898 3.511539 17 C 3.579180 2.497104 1.335303 2.502400 3.780823 18 H 4.473460 3.500789 2.130835 2.800234 4.272085 19 H 3.950665 2.771762 2.132025 3.497039 4.630308 6 7 8 9 10 6 C 0.000000 7 H 2.157097 0.000000 8 H 3.364346 2.462162 0.000000 9 H 2.219416 4.343944 4.851743 0.000000 10 H 1.079460 2.601536 4.323243 2.502489 0.000000 11 O 2.375421 3.847278 3.674259 2.012861 3.151733 12 S 3.029934 3.483192 2.485031 3.580475 3.992562 13 O 4.266419 4.703333 3.027138 4.401251 5.281856 14 C 3.579288 5.086466 4.661747 2.693641 4.236394 15 H 3.949474 5.736677 5.587582 2.501765 4.400691 16 H 4.470232 5.709641 4.988099 3.775499 5.164174 17 C 4.108723 4.240558 2.663606 4.689092 5.079778 18 H 4.797255 5.176544 3.744004 5.014073 5.703479 19 H 4.751598 4.402970 2.481448 5.614475 5.729343 11 12 13 14 15 11 O 0.000000 12 S 1.702132 0.000000 13 O 2.610877 1.455899 0.000000 14 C 3.416524 4.231012 4.374255 0.000000 15 H 3.710440 4.854983 5.063653 1.081050 0.000000 16 H 4.328451 4.885503 4.791135 1.082037 1.804259 17 C 4.186268 3.700071 3.559727 3.026812 4.107374 18 H 4.795017 4.544987 4.247135 2.818791 3.856602 19 H 4.883185 4.051305 3.825846 4.106387 5.186673 16 17 18 19 16 H 0.000000 17 C 2.822074 0.000000 18 H 2.241891 1.080680 0.000000 19 H 3.857603 1.079892 1.801293 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349595 -0.986057 1.704302 2 6 0 0.458283 0.401434 1.164236 3 6 0 -0.852052 0.822056 0.543027 4 6 0 -1.376033 -0.189173 -0.408896 5 6 0 -0.459587 -1.404380 -0.528092 6 6 0 -0.139333 -1.910944 0.862726 7 1 0 0.657617 -1.171674 2.725900 8 1 0 0.847454 1.136723 1.890733 9 1 0 -0.819834 -2.180649 -1.232503 10 1 0 -0.292381 -2.955526 1.087801 11 8 0 0.789041 -0.976848 -1.114193 12 16 0 1.629809 0.257757 -0.298038 13 8 0 1.559732 1.516158 -1.026843 14 6 0 -2.509502 -0.086826 -1.103538 15 1 0 -2.855449 -0.840402 -1.797161 16 1 0 -3.172301 0.766040 -1.039334 17 6 0 -1.442462 1.985491 0.827399 18 1 0 -2.369912 2.308239 0.376246 19 1 0 -1.035788 2.709053 1.518226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572081 1.1201473 0.9691838 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 352.8268611579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815_PM6innerC=C-C=Cendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000082 -0.000361 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588887404E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9991 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 0.000000010 -0.000000013 0.000000002 2 6 0.000000007 0.000000034 0.000000027 3 6 0.000000003 0.000000015 -0.000000016 4 6 -0.000000030 0.000000004 -0.000000004 5 6 -0.000000022 -0.000000022 -0.000000018 6 6 0.000000006 -0.000000007 0.000000007 7 1 -0.000000001 0.000000000 -0.000000001 8 1 -0.000000004 0.000000005 0.000000001 9 1 -0.000000004 0.000000003 0.000000000 10 1 -0.000000001 0.000000000 0.000000001 11 8 0.000000003 -0.000000016 -0.000000002 12 16 0.000000013 -0.000000005 0.000000001 13 8 0.000000006 0.000000014 -0.000000004 14 6 0.000000013 0.000000013 0.000000013 15 1 -0.000000002 -0.000000002 0.000000006 16 1 0.000000008 -0.000000001 -0.000000002 17 6 -0.000000008 -0.000000018 -0.000000007 18 1 -0.000000002 -0.000000007 -0.000000002 19 1 0.000000005 0.000000001 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000034 RMS 0.000000011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000028 RMS 0.000000008 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.06D-08 DEPred=-5.05D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.03D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03558 0.03868 0.04373 0.04505 0.04942 Eigenvalues --- 0.05620 0.05751 0.08013 0.08482 0.08547 Eigenvalues --- 0.08720 0.09495 0.09669 0.09932 0.10449 Eigenvalues --- 0.10643 0.10688 0.13703 0.14377 0.15112 Eigenvalues --- 0.15566 0.16562 0.20017 0.25078 0.25911 Eigenvalues --- 0.26108 0.26826 0.26915 0.27071 0.27925 Eigenvalues --- 0.28085 0.28595 0.30255 0.32570 0.34550 Eigenvalues --- 0.36376 0.43390 0.48698 0.64547 0.77295 Eigenvalues --- 0.78145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.62428206D-14. DidBck=F Rises=F RFO-DIIS coefs: 1.00021 -0.00021 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82109 0.00000 0.00000 0.00000 0.00000 2.82109 R2 2.53725 0.00000 0.00000 0.00000 0.00000 2.53725 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.85330 0.00000 0.00000 0.00000 0.00000 2.85330 R5 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 R6 3.55116 0.00000 0.00000 0.00000 0.00000 3.55116 R7 2.80502 0.00000 0.00000 0.00000 0.00000 2.80502 R8 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R9 2.88504 0.00000 0.00000 0.00000 0.00000 2.88504 R10 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R11 2.86189 0.00000 0.00000 0.00000 0.00000 2.86189 R12 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 R13 2.72892 0.00000 0.00000 0.00000 0.00000 2.72892 R14 2.03988 0.00000 0.00000 0.00000 0.00000 2.03988 R15 3.21656 0.00000 0.00000 0.00000 0.00000 3.21656 R16 2.75125 0.00000 0.00000 0.00000 0.00000 2.75125 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R20 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 A1 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A2 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 A3 2.18553 0.00000 0.00000 0.00000 0.00000 2.18553 A4 1.92258 0.00000 0.00000 0.00000 0.00000 1.92258 A5 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A6 1.82951 0.00000 0.00000 0.00000 0.00000 1.82951 A7 1.97246 0.00000 0.00000 0.00000 0.00000 1.97246 A8 1.81540 0.00000 0.00000 0.00000 0.00000 1.81540 A9 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A10 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A11 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A12 2.18226 0.00000 0.00000 0.00000 0.00000 2.18226 A13 1.96106 0.00000 0.00000 0.00000 0.00000 1.96106 A14 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A15 2.13025 0.00000 0.00000 0.00000 0.00000 2.13025 A16 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A17 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A18 1.89132 0.00000 0.00000 0.00000 0.00000 1.89132 A19 2.00216 0.00000 0.00000 0.00000 0.00000 2.00216 A20 1.86389 0.00000 0.00000 0.00000 0.00000 1.86389 A21 1.80332 0.00000 0.00000 0.00000 0.00000 1.80332 A22 2.00670 0.00000 0.00000 0.00000 0.00000 2.00670 A23 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 A24 2.07737 0.00000 0.00000 0.00000 0.00000 2.07737 A25 2.03446 0.00000 0.00000 0.00000 0.00000 2.03446 A26 1.69172 0.00000 0.00000 0.00000 0.00000 1.69172 A27 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A28 1.94242 0.00000 0.00000 0.00000 0.00000 1.94242 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 2.15355 0.00000 0.00000 0.00000 0.00000 2.15355 A31 1.97305 0.00000 0.00000 0.00000 0.00000 1.97305 A32 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A33 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A34 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 D1 0.88540 0.00000 0.00000 0.00000 0.00000 0.88539 D2 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D3 -1.05795 0.00000 0.00000 0.00000 0.00000 -1.05795 D4 -2.24987 0.00000 0.00000 0.00000 0.00000 -2.24987 D5 -0.01152 0.00000 0.00000 0.00000 0.00000 -0.01152 D6 2.08997 0.00000 0.00000 0.00000 0.00000 2.08997 D7 0.03630 0.00000 0.00000 0.00000 0.00000 0.03630 D8 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D9 -3.11209 0.00000 0.00000 0.00000 0.00000 -3.11209 D10 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D11 -0.87282 0.00000 0.00000 0.00000 0.00000 -0.87282 D12 2.27981 0.00000 0.00000 0.00000 0.00000 2.27981 D13 -3.12040 0.00000 0.00000 0.00000 0.00000 -3.12040 D14 0.03223 0.00000 0.00000 0.00000 0.00000 0.03223 D15 1.07968 0.00000 0.00000 0.00000 0.00000 1.07968 D16 -2.05088 0.00000 0.00000 0.00000 0.00000 -2.05088 D17 0.93807 0.00000 0.00000 0.00000 0.00000 0.93807 D18 2.94225 0.00000 0.00000 0.00000 0.00000 2.94225 D19 -1.08102 0.00000 0.00000 0.00000 0.00000 -1.08102 D20 0.92316 0.00000 0.00000 0.00000 0.00000 0.92316 D21 3.08435 0.00000 0.00000 0.00000 0.00000 3.08435 D22 -1.19465 0.00000 0.00000 0.00000 0.00000 -1.19465 D23 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D24 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D25 3.12797 0.00000 0.00000 0.00000 0.00000 3.12797 D26 -0.01046 0.00000 0.00000 0.00000 0.00000 -0.01046 D27 3.11996 0.00000 0.00000 0.00000 0.00000 3.11996 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D30 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D31 0.87990 0.00000 0.00000 0.00000 0.00000 0.87990 D32 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D33 -1.14004 0.00000 0.00000 0.00000 0.00000 -1.14004 D34 -2.26472 0.00000 0.00000 0.00000 0.00000 -2.26472 D35 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D36 1.99852 0.00000 0.00000 0.00000 0.00000 1.99852 D37 3.13007 0.00000 0.00000 0.00000 0.00000 3.13007 D38 0.00180 0.00000 0.00000 0.00000 0.00000 0.00180 D39 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D40 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D41 -0.92822 0.00000 0.00000 0.00000 0.00000 -0.92822 D42 2.23882 0.00000 0.00000 0.00000 0.00000 2.23882 D43 3.09590 0.00000 0.00000 0.00000 0.00000 3.09590 D44 -0.02025 0.00000 0.00000 0.00000 0.00000 -0.02025 D45 1.10935 0.00000 0.00000 0.00000 0.00000 1.10935 D46 -2.00680 0.00000 0.00000 0.00000 0.00000 -2.00680 D47 0.99926 0.00000 0.00000 0.00000 0.00000 0.99926 D48 -1.04280 0.00000 0.00000 0.00000 0.00000 -1.04280 D49 3.12242 0.00000 0.00000 0.00000 0.00000 3.12242 D50 0.06218 0.00000 0.00000 0.00000 0.00000 0.06218 D51 -1.88183 0.00000 0.00000 0.00000 0.00000 -1.88183 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.849938D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,7) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,12) 1.8792 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,17) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5144 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,11) 1.4441 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0795 -DE/DX = 0.0 ! ! R15 R(11,12) 1.7021 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4559 -DE/DX = 0.0 ! ! R17 R(14,15) 1.081 -DE/DX = 0.0 ! ! R18 R(14,16) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0807 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1031 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6738 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.2219 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1557 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.9811 -DE/DX = 0.0 ! ! A6 A(1,2,12) 104.823 -DE/DX = 0.0 ! ! A7 A(3,2,8) 113.0134 -DE/DX = 0.0 ! ! A8 A(3,2,12) 104.015 -DE/DX = 0.0 ! ! A9 A(8,2,12) 110.064 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3592 -DE/DX = 0.0 ! ! A11 A(2,3,17) 122.603 -DE/DX = 0.0 ! ! A12 A(4,3,17) 125.0344 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3604 -DE/DX = 0.0 ! ! A14 A(3,4,14) 125.5848 -DE/DX = 0.0 ! ! A15 A(5,4,14) 122.0546 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7525 -DE/DX = 0.0 ! ! A17 A(4,5,9) 114.3288 -DE/DX = 0.0 ! ! A18 A(4,5,11) 108.3649 -DE/DX = 0.0 ! ! A19 A(6,5,9) 114.7153 -DE/DX = 0.0 ! ! A20 A(6,5,11) 106.7931 -DE/DX = 0.0 ! ! A21 A(9,5,11) 103.3225 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9752 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.982 -DE/DX = 0.0 ! ! A24 A(5,6,10) 119.0246 -DE/DX = 0.0 ! ! A25 A(5,11,12) 116.5659 -DE/DX = 0.0 ! ! A26 A(2,12,11) 96.9284 -DE/DX = 0.0 ! ! A27 A(2,12,13) 107.0637 -DE/DX = 0.0 ! ! A28 A(11,12,13) 111.2927 -DE/DX = 0.0 ! ! A29 A(4,14,15) 123.5599 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.3891 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0472 -DE/DX = 0.0 ! ! A32 A(3,17,18) 123.4197 -DE/DX = 0.0 ! ! A33 A(3,17,19) 123.6088 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9637 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.7294 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.9777 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -60.6161 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -128.9081 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.6598 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 119.7464 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0799 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -179.4954 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -178.3094 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.1153 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.0088 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) 130.6234 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -178.7858 -DE/DX = 0.0 ! ! D14 D(8,2,3,17) 1.8465 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) 61.8611 -DE/DX = 0.0 ! ! D16 D(12,2,3,17) -117.5066 -DE/DX = 0.0 ! ! D17 D(1,2,12,11) 53.7472 -DE/DX = 0.0 ! ! D18 D(1,2,12,13) 168.5785 -DE/DX = 0.0 ! ! D19 D(3,2,12,11) -61.9379 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) 52.8934 -DE/DX = 0.0 ! ! D21 D(8,2,12,11) 176.7204 -DE/DX = 0.0 ! ! D22 D(8,2,12,13) -68.4483 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.1298 -DE/DX = 0.0 ! ! D24 D(2,3,4,14) -179.9488 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 179.2197 -DE/DX = 0.0 ! ! D26 D(17,3,4,14) -0.5993 -DE/DX = 0.0 ! ! D27 D(2,3,17,18) 178.7605 -DE/DX = 0.0 ! ! D28 D(2,3,17,19) -0.1516 -DE/DX = 0.0 ! ! D29 D(4,3,17,18) -0.5253 -DE/DX = 0.0 ! ! D30 D(4,3,17,19) -179.4375 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 50.4146 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -179.9367 -DE/DX = 0.0 ! ! D33 D(3,4,5,11) -65.3194 -DE/DX = 0.0 ! ! D34 D(14,4,5,6) -129.7591 -DE/DX = 0.0 ! ! D35 D(14,4,5,9) -0.1104 -DE/DX = 0.0 ! ! D36 D(14,4,5,11) 114.5069 -DE/DX = 0.0 ! ! D37 D(3,4,14,15) 179.3396 -DE/DX = 0.0 ! ! D38 D(3,4,14,16) 0.1029 -DE/DX = 0.0 ! ! D39 D(5,4,14,15) -0.4628 -DE/DX = 0.0 ! ! D40 D(5,4,14,16) -179.6996 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -53.1831 -DE/DX = 0.0 ! ! D42 D(4,5,6,10) 128.2747 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 177.3817 -DE/DX = 0.0 ! ! D44 D(9,5,6,10) -1.1605 -DE/DX = 0.0 ! ! D45 D(11,5,6,1) 63.5612 -DE/DX = 0.0 ! ! D46 D(11,5,6,10) -114.981 -DE/DX = 0.0 ! ! D47 D(4,5,11,12) 57.2533 -DE/DX = 0.0 ! ! D48 D(6,5,11,12) -59.7478 -DE/DX = 0.0 ! ! D49 D(9,5,11,12) 178.9014 -DE/DX = 0.0 ! ! D50 D(5,11,12,2) 3.5625 -DE/DX = 0.0 ! ! D51 D(5,11,12,13) -107.821 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.272103 -0.851049 0.000067 2 6 0 -4.162557 0.536315 -0.540152 3 6 0 -5.472768 0.957847 -1.161005 4 6 0 -5.997777 -0.053079 -2.112684 5 6 0 -5.082261 -1.268969 -2.232049 6 6 0 -4.761963 -1.775649 -0.841282 7 1 0 -3.963911 -1.036805 1.021588 8 1 0 -3.772628 1.271381 0.186165 9 1 0 -5.443290 -2.045034 -2.936285 10 1 0 -4.915712 -2.820099 -0.616071 11 8 0 -3.833495 -0.842407 -2.818561 12 16 0 -2.991575 0.391650 -2.002764 13 8 0 -3.060945 1.650040 -2.731658 14 6 0 -7.131379 0.050042 -2.806994 15 1 0 -7.478088 -0.703339 -3.500449 16 1 0 -7.793532 0.903400 -2.742666 17 6 0 -6.062237 2.121740 -0.876556 18 1 0 -6.989585 2.445131 -1.327460 19 1 0 -5.654824 2.845062 -0.185915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492855 0.000000 3 C 2.462070 1.509901 0.000000 4 C 2.842257 2.487624 1.484351 0.000000 5 C 2.411089 2.639587 2.501667 1.526698 0.000000 6 C 1.342653 2.407311 2.842440 2.472033 1.514446 7 H 1.083048 2.225578 3.319487 3.863676 3.448298 8 H 2.188337 1.104492 2.191722 3.462685 3.743831 9 H 3.379266 3.747678 3.488521 2.225682 1.108407 10 H 2.161253 3.440715 3.857478 3.326727 2.246135 11 O 2.852563 2.683338 2.945441 2.409443 1.444080 12 S 2.682422 1.879192 2.680570 3.040908 2.679776 13 O 3.896751 2.693813 2.960232 3.450903 3.585519 14 C 4.106948 3.766821 2.506867 1.333325 2.503845 15 H 4.749081 4.614417 3.500549 2.130739 2.769253 16 H 4.795950 4.262605 2.809014 2.129898 3.511539 17 C 3.579180 2.497104 1.335303 2.502400 3.780823 18 H 4.473460 3.500789 2.130835 2.800234 4.272085 19 H 3.950665 2.771762 2.132025 3.497039 4.630308 6 7 8 9 10 6 C 0.000000 7 H 2.157097 0.000000 8 H 3.364346 2.462162 0.000000 9 H 2.219416 4.343944 4.851743 0.000000 10 H 1.079460 2.601536 4.323243 2.502489 0.000000 11 O 2.375421 3.847278 3.674259 2.012861 3.151733 12 S 3.029934 3.483192 2.485031 3.580475 3.992562 13 O 4.266419 4.703333 3.027138 4.401251 5.281856 14 C 3.579288 5.086466 4.661747 2.693641 4.236394 15 H 3.949474 5.736677 5.587582 2.501765 4.400691 16 H 4.470232 5.709641 4.988099 3.775499 5.164174 17 C 4.108723 4.240558 2.663606 4.689092 5.079778 18 H 4.797255 5.176544 3.744004 5.014073 5.703479 19 H 4.751598 4.402970 2.481448 5.614475 5.729343 11 12 13 14 15 11 O 0.000000 12 S 1.702132 0.000000 13 O 2.610877 1.455899 0.000000 14 C 3.416524 4.231012 4.374255 0.000000 15 H 3.710440 4.854983 5.063653 1.081050 0.000000 16 H 4.328451 4.885503 4.791135 1.082037 1.804259 17 C 4.186268 3.700071 3.559727 3.026812 4.107374 18 H 4.795017 4.544987 4.247135 2.818791 3.856602 19 H 4.883185 4.051305 3.825846 4.106387 5.186673 16 17 18 19 16 H 0.000000 17 C 2.822074 0.000000 18 H 2.241891 1.080680 0.000000 19 H 3.857603 1.079892 1.801293 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349595 -0.986057 1.704302 2 6 0 0.458283 0.401434 1.164236 3 6 0 -0.852052 0.822056 0.543027 4 6 0 -1.376033 -0.189173 -0.408896 5 6 0 -0.459587 -1.404380 -0.528092 6 6 0 -0.139333 -1.910944 0.862726 7 1 0 0.657617 -1.171674 2.725900 8 1 0 0.847454 1.136723 1.890733 9 1 0 -0.819834 -2.180649 -1.232503 10 1 0 -0.292381 -2.955526 1.087801 11 8 0 0.789041 -0.976848 -1.114193 12 16 0 1.629809 0.257757 -0.298038 13 8 0 1.559732 1.516158 -1.026843 14 6 0 -2.509502 -0.086826 -1.103538 15 1 0 -2.855449 -0.840402 -1.797161 16 1 0 -3.172301 0.766040 -1.039334 17 6 0 -1.442462 1.985491 0.827399 18 1 0 -2.369912 2.308239 0.376246 19 1 0 -1.035788 2.709053 1.518226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572081 1.1201473 0.9691838 ********************************************************************** 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 -- -1.17309 -1.11267 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78178 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63744 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49428 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11654 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20428 0.20695 0.20981 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22818 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095672 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414630 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912297 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047132 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843443 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250179 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850330 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821081 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851077 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835805 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572389 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822564 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.652728 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311769 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843083 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839296 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.360109 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837232 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839187 Mulliken charges: 1 1 C -0.095672 2 C -0.414630 3 C 0.087703 4 C -0.047132 5 C 0.156557 6 C -0.250179 7 H 0.149670 8 H 0.178919 9 H 0.148923 10 H 0.164195 11 O -0.572389 12 S 1.177436 13 O -0.652728 14 C -0.311769 15 H 0.156917 16 H 0.160704 17 C -0.360109 18 H 0.162768 19 H 0.160813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053998 2 C -0.235710 3 C 0.087703 4 C -0.047132 5 C 0.305480 6 C -0.085984 11 O -0.572389 12 S 1.177436 13 O -0.652728 14 C 0.005851 17 C -0.036527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7562 Y= -1.5138 Z= 3.5023 Tot= 3.8897 N-N= 3.528268611579D+02 E-N=-6.337256957228D+02 KE=-3.453669128054D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C8H8O2S1|SJ1815|09-Feb-20 18|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-4.272102692,-0.8510494616,0.0000666599|C, -4.1625566646,0.5363146381,-0.5401521438|C,-5.4727678353,0.9578465793, -1.1610050683|C,-5.9977771598,-0.0530790693,-2.1126838978|C,-5.0822607 878,-1.2689693262,-2.2320485351|C,-4.7619630302,-1.775649218,-0.841282 4962|H,-3.9639111763,-1.0368047159,1.0215882837|H,-3.772627645,1.27138 05987,0.1861649391|H,-5.4432898785,-2.0450340529,-2.9362845629|H,-4.91 57115399,-2.8200988488,-0.6160713872|O,-3.8334952617,-0.842407098,-2.8 185611655|S,-2.9915745492,0.3916501416,-2.002764167|O,-3.0609445149,1. 6500398386,-2.7316578581|C,-7.1313792066,0.050041693,-2.8069942503|H,- 7.4780876233,-0.7033391624,-3.5004491151|H,-7.7935318415,0.9034000224, -2.7426658971|C,-6.0622367781,2.1217403468,-0.8765564153|H,-6.98958455 29,2.4451312248,-1.3274602253|H,-5.6548242722,2.8450624497,-0.18591469 76||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=9.114e-009|R MSF=1.111e-008|Dipole=-0.2975285,-0.5952348,1.378047|PG=C01 [X(C8H8O2S 1)]||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 14:28:40 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815_PM6innerC=C-C=Cendoproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.272102692,-0.8510494616,0.0000666599 C,0,-4.1625566646,0.5363146381,-0.5401521438 C,0,-5.4727678353,0.9578465793,-1.1610050683 C,0,-5.9977771598,-0.0530790693,-2.1126838978 C,0,-5.0822607878,-1.2689693262,-2.2320485351 C,0,-4.7619630302,-1.775649218,-0.8412824962 H,0,-3.9639111763,-1.0368047159,1.0215882837 H,0,-3.772627645,1.2713805987,0.1861649391 H,0,-5.4432898785,-2.0450340529,-2.9362845629 H,0,-4.9157115399,-2.8200988488,-0.6160713872 O,0,-3.8334952617,-0.842407098,-2.8185611655 S,0,-2.9915745492,0.3916501416,-2.002764167 O,0,-3.0609445149,1.6500398386,-2.7316578581 C,0,-7.1313792066,0.050041693,-2.8069942503 H,0,-7.4780876233,-0.7033391624,-3.5004491151 H,0,-7.7935318415,0.9034000224,-2.7426658971 C,0,-6.0622367781,2.1217403468,-0.8765564153 H,0,-6.9895845529,2.4451312248,-1.3274602253 H,0,-5.6548242722,2.8450624497,-0.1859146976 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3427 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5099 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1045 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.8792 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5144 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.1084 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.4441 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.7021 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4559 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.081 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.082 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0807 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1031 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.6738 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.2219 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1557 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 113.9811 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 104.823 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 113.0134 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 104.015 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 110.064 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3592 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 122.603 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 125.0344 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3604 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 125.5848 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 122.0546 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.7525 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 114.3288 calculate D2E/DX2 analytically ! ! A18 A(4,5,11) 108.3649 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 114.7153 calculate D2E/DX2 analytically ! ! A20 A(6,5,11) 106.7931 calculate D2E/DX2 analytically ! ! A21 A(9,5,11) 103.3225 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 114.9752 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 125.982 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 119.0246 calculate D2E/DX2 analytically ! ! A25 A(5,11,12) 116.5659 calculate D2E/DX2 analytically ! ! A26 A(2,12,11) 96.9284 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 107.0637 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 111.2927 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 123.5599 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 123.3891 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 113.0472 calculate D2E/DX2 analytically ! ! A32 A(3,17,18) 123.4197 calculate D2E/DX2 analytically ! ! A33 A(3,17,19) 123.6088 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9637 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.7294 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.9777 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,12) -60.6161 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -128.9081 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.6598 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,12) 119.7464 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0799 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -179.4954 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -178.3094 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.1153 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -50.0088 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,17) 130.6234 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -178.7858 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,17) 1.8465 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,4) 61.8611 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,17) -117.5066 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,11) 53.7472 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,13) 168.5785 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,11) -61.9379 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,13) 52.8934 calculate D2E/DX2 analytically ! ! D21 D(8,2,12,11) 176.7204 calculate D2E/DX2 analytically ! ! D22 D(8,2,12,13) -68.4483 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.1298 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,14) -179.9488 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,5) 179.2197 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,14) -0.5993 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,18) 178.7605 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,19) -0.1516 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,18) -0.5253 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,19) -179.4375 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 50.4146 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -179.9367 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,11) -65.3194 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,6) -129.7591 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,9) -0.1104 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,11) 114.5069 calculate D2E/DX2 analytically ! ! D37 D(3,4,14,15) 179.3396 calculate D2E/DX2 analytically ! ! D38 D(3,4,14,16) 0.1029 calculate D2E/DX2 analytically ! ! D39 D(5,4,14,15) -0.4628 calculate D2E/DX2 analytically ! ! D40 D(5,4,14,16) -179.6996 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -53.1831 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,10) 128.2747 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,1) 177.3817 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,10) -1.1605 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,1) 63.5612 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,10) -114.981 calculate D2E/DX2 analytically ! ! D47 D(4,5,11,12) 57.2533 calculate D2E/DX2 analytically ! ! D48 D(6,5,11,12) -59.7478 calculate D2E/DX2 analytically ! ! D49 D(9,5,11,12) 178.9014 calculate D2E/DX2 analytically ! ! D50 D(5,11,12,2) 3.5625 calculate D2E/DX2 analytically ! ! D51 D(5,11,12,13) -107.821 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.272103 -0.851049 0.000067 2 6 0 -4.162557 0.536315 -0.540152 3 6 0 -5.472768 0.957847 -1.161005 4 6 0 -5.997777 -0.053079 -2.112684 5 6 0 -5.082261 -1.268969 -2.232049 6 6 0 -4.761963 -1.775649 -0.841282 7 1 0 -3.963911 -1.036805 1.021588 8 1 0 -3.772628 1.271381 0.186165 9 1 0 -5.443290 -2.045034 -2.936285 10 1 0 -4.915712 -2.820099 -0.616071 11 8 0 -3.833495 -0.842407 -2.818561 12 16 0 -2.991575 0.391650 -2.002764 13 8 0 -3.060945 1.650040 -2.731658 14 6 0 -7.131379 0.050042 -2.806994 15 1 0 -7.478088 -0.703339 -3.500449 16 1 0 -7.793532 0.903400 -2.742666 17 6 0 -6.062237 2.121740 -0.876556 18 1 0 -6.989585 2.445131 -1.327460 19 1 0 -5.654824 2.845062 -0.185915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492855 0.000000 3 C 2.462070 1.509901 0.000000 4 C 2.842257 2.487624 1.484351 0.000000 5 C 2.411089 2.639587 2.501667 1.526698 0.000000 6 C 1.342653 2.407311 2.842440 2.472033 1.514446 7 H 1.083048 2.225578 3.319487 3.863676 3.448298 8 H 2.188337 1.104492 2.191722 3.462685 3.743831 9 H 3.379266 3.747678 3.488521 2.225682 1.108407 10 H 2.161253 3.440715 3.857478 3.326727 2.246135 11 O 2.852563 2.683338 2.945441 2.409443 1.444080 12 S 2.682422 1.879192 2.680570 3.040908 2.679776 13 O 3.896751 2.693813 2.960232 3.450903 3.585519 14 C 4.106948 3.766821 2.506867 1.333325 2.503845 15 H 4.749081 4.614417 3.500549 2.130739 2.769253 16 H 4.795950 4.262605 2.809014 2.129898 3.511539 17 C 3.579180 2.497104 1.335303 2.502400 3.780823 18 H 4.473460 3.500789 2.130835 2.800234 4.272085 19 H 3.950665 2.771762 2.132025 3.497039 4.630308 6 7 8 9 10 6 C 0.000000 7 H 2.157097 0.000000 8 H 3.364346 2.462162 0.000000 9 H 2.219416 4.343944 4.851743 0.000000 10 H 1.079460 2.601536 4.323243 2.502489 0.000000 11 O 2.375421 3.847278 3.674259 2.012861 3.151733 12 S 3.029934 3.483192 2.485031 3.580475 3.992562 13 O 4.266419 4.703333 3.027138 4.401251 5.281856 14 C 3.579288 5.086466 4.661747 2.693641 4.236394 15 H 3.949474 5.736677 5.587582 2.501765 4.400691 16 H 4.470232 5.709641 4.988099 3.775499 5.164174 17 C 4.108723 4.240558 2.663606 4.689092 5.079778 18 H 4.797255 5.176544 3.744004 5.014073 5.703479 19 H 4.751598 4.402970 2.481448 5.614475 5.729343 11 12 13 14 15 11 O 0.000000 12 S 1.702132 0.000000 13 O 2.610877 1.455899 0.000000 14 C 3.416524 4.231012 4.374255 0.000000 15 H 3.710440 4.854983 5.063653 1.081050 0.000000 16 H 4.328451 4.885503 4.791135 1.082037 1.804259 17 C 4.186268 3.700071 3.559727 3.026812 4.107374 18 H 4.795017 4.544987 4.247135 2.818791 3.856602 19 H 4.883185 4.051305 3.825846 4.106387 5.186673 16 17 18 19 16 H 0.000000 17 C 2.822074 0.000000 18 H 2.241891 1.080680 0.000000 19 H 3.857603 1.079892 1.801293 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349595 -0.986057 1.704302 2 6 0 0.458283 0.401434 1.164236 3 6 0 -0.852052 0.822056 0.543027 4 6 0 -1.376033 -0.189173 -0.408896 5 6 0 -0.459587 -1.404380 -0.528092 6 6 0 -0.139333 -1.910944 0.862726 7 1 0 0.657617 -1.171674 2.725900 8 1 0 0.847454 1.136723 1.890733 9 1 0 -0.819834 -2.180649 -1.232503 10 1 0 -0.292381 -2.955526 1.087801 11 8 0 0.789041 -0.976848 -1.114193 12 16 0 1.629809 0.257757 -0.298038 13 8 0 1.559732 1.516158 -1.026843 14 6 0 -2.509502 -0.086826 -1.103538 15 1 0 -2.855449 -0.840402 -1.797161 16 1 0 -3.172301 0.766040 -1.039334 17 6 0 -1.442462 1.985491 0.827399 18 1 0 -2.369912 2.308239 0.376246 19 1 0 -1.035788 2.709053 1.518226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572081 1.1201473 0.9691838 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 352.8268611579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815_PM6innerC=C-C=Cendoproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588887389E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17309 -1.11267 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78178 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63744 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49428 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11654 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20428 0.20695 0.20981 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22818 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095672 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414630 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912297 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047132 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843443 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250179 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850330 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821081 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851077 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835805 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572389 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822564 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.652728 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311769 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843083 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839296 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.360109 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837232 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839187 Mulliken charges: 1 1 C -0.095672 2 C -0.414630 3 C 0.087703 4 C -0.047132 5 C 0.156557 6 C -0.250179 7 H 0.149670 8 H 0.178919 9 H 0.148923 10 H 0.164195 11 O -0.572389 12 S 1.177436 13 O -0.652728 14 C -0.311769 15 H 0.156917 16 H 0.160704 17 C -0.360109 18 H 0.162768 19 H 0.160813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053998 2 C -0.235710 3 C 0.087703 4 C -0.047132 5 C 0.305480 6 C -0.085984 11 O -0.572389 12 S 1.177436 13 O -0.652728 14 C 0.005852 17 C -0.036527 APT charges: 1 1 C -0.051636 2 C -0.547163 3 C 0.177768 4 C -0.046824 5 C 0.368551 6 C -0.365479 7 H 0.173206 8 H 0.170808 9 H 0.104678 10 H 0.202669 11 O -0.772948 12 S 1.409574 13 O -0.714688 14 C -0.393338 15 H 0.202103 16 H 0.170107 17 C -0.468787 18 H 0.175464 19 H 0.205943 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121570 2 C -0.376355 3 C 0.177768 4 C -0.046824 5 C 0.473229 6 C -0.162810 11 O -0.772948 12 S 1.409574 13 O -0.714688 14 C -0.021129 17 C -0.087380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7562 Y= -1.5138 Z= 3.5023 Tot= 3.8897 N-N= 3.528268611579D+02 E-N=-6.337256957514D+02 KE=-3.453669128106D+01 Exact polarizability: 89.169 7.479 110.079 9.822 12.793 79.815 Approx polarizability: 63.260 7.816 92.950 9.996 9.845 63.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6450 -0.3434 -0.0476 0.4037 0.6572 1.0792 Low frequencies --- 55.6699 111.1233 177.5404 Diagonal vibrational polarizability: 31.2384429 11.5884029 24.4051586 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 -- 55.6699 111.1233 177.5404 Red. masses -- 4.0856 6.3260 5.3450 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3183 4.3198 4.9790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.04 0.02 0.13 -0.02 0.16 0.00 0.04 2 6 -0.04 -0.02 0.00 -0.02 0.11 -0.09 -0.01 -0.01 0.02 3 6 0.01 0.01 -0.06 -0.10 0.01 0.00 -0.03 -0.05 0.03 4 6 -0.06 -0.04 0.03 -0.07 0.00 0.00 -0.06 -0.07 0.08 5 6 0.01 0.02 -0.06 -0.02 0.03 0.00 -0.08 -0.08 0.13 6 6 0.02 -0.03 -0.08 0.04 0.09 0.01 0.16 -0.04 0.08 7 1 -0.06 -0.06 -0.03 0.04 0.17 -0.02 0.30 0.02 0.00 8 1 -0.07 -0.04 0.04 -0.03 0.16 -0.14 0.00 0.04 -0.04 9 1 0.04 0.03 -0.10 -0.03 -0.01 0.04 -0.11 -0.14 0.21 10 1 0.04 -0.04 -0.11 0.07 0.09 0.04 0.31 -0.06 0.10 11 8 -0.02 0.09 -0.05 -0.08 0.07 -0.09 -0.22 0.07 -0.09 12 16 0.02 0.00 0.05 0.05 -0.07 0.00 -0.09 -0.04 -0.06 13 8 0.12 0.05 0.12 0.41 -0.07 -0.02 0.09 0.12 0.21 14 6 -0.19 -0.16 0.23 -0.09 -0.06 0.02 0.11 0.06 -0.18 15 1 -0.24 -0.21 0.30 -0.07 -0.08 0.04 0.16 0.08 -0.23 16 1 -0.26 -0.23 0.33 -0.12 -0.09 0.02 0.21 0.15 -0.36 17 6 0.11 0.10 -0.23 -0.27 -0.12 0.18 0.05 0.03 -0.13 18 1 0.16 0.14 -0.30 -0.37 -0.24 0.31 0.07 0.03 -0.17 19 1 0.16 0.15 -0.30 -0.33 -0.13 0.22 0.11 0.10 -0.24 4 5 6 A A A Frequencies -- 226.4133 293.3159 302.7519 Red. masses -- 7.0805 6.4209 3.2784 Frc consts -- 0.2139 0.3255 0.1770 IR Inten -- 14.5804 5.3037 5.4997 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.02 0.02 0.12 0.01 0.13 -0.06 -0.07 2 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 -0.01 -0.01 3 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 -0.05 0.00 4 6 -0.04 0.00 0.08 0.10 0.08 -0.04 -0.02 -0.03 -0.01 5 6 0.02 0.04 -0.02 0.06 0.05 -0.07 -0.05 -0.03 0.01 6 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 -0.02 -0.05 0.00 7 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 0.32 -0.10 -0.14 8 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 -0.05 -0.02 0.03 9 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 -0.01 -0.01 -0.03 10 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 -0.01 -0.05 0.01 11 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 0.06 -0.09 0.15 12 16 -0.04 0.02 0.19 0.02 -0.19 0.03 0.01 0.05 -0.01 13 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 0.07 0.05 -0.01 14 6 0.04 0.09 -0.04 0.00 0.12 0.12 -0.06 0.22 0.09 15 1 0.10 0.15 -0.14 -0.14 0.16 0.15 -0.27 0.37 0.03 16 1 0.05 0.10 -0.03 0.04 0.14 0.26 0.10 0.35 0.25 17 6 -0.01 0.09 -0.09 -0.18 0.01 -0.07 -0.13 -0.08 -0.15 18 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 -0.14 -0.24 -0.26 19 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 -0.28 0.04 -0.20 7 8 9 A A A Frequencies -- 345.4418 363.7093 392.4430 Red. masses -- 3.5131 6.8689 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8975 35.0412 2.5074 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 2 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 3 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 4 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 5 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 6 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 7 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 8 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 9 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 10 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 11 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 12 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 13 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 14 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 15 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 16 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 17 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 18 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 19 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 10 11 12 A A A Frequencies -- 445.4310 470.6406 512.2277 Red. masses -- 3.3252 2.9837 3.6154 Frc consts -- 0.3887 0.3894 0.5589 IR Inten -- 12.2042 7.9507 10.0258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.21 2 6 -0.02 0.00 -0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 3 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 4 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 5 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 6 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.08 0.08 0.03 7 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 8 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 9 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 10 1 0.11 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 11 8 0.07 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 12 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 13 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.02 14 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 15 1 0.23 0.23 -0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 16 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 17 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 18 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 19 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 13 14 15 A A A Frequencies -- 562.0173 614.5670 618.2654 Red. masses -- 2.7385 1.8408 1.2963 Frc consts -- 0.5096 0.4096 0.2920 IR Inten -- 9.0220 6.2833 5.1211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 0.02 0.00 0.02 2 6 0.14 0.06 0.07 0.04 0.10 0.02 -0.02 0.00 0.04 3 6 0.15 -0.05 0.00 0.00 -0.05 0.06 -0.03 -0.03 0.05 4 6 -0.05 0.03 0.02 -0.01 -0.07 0.07 -0.05 -0.03 0.04 5 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 0.02 0.03 -0.03 6 6 0.07 0.08 -0.11 0.00 0.03 -0.07 -0.02 0.06 -0.02 7 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 0.02 -0.05 0.01 8 1 0.14 0.04 0.08 0.06 0.10 0.00 0.00 0.02 0.02 9 1 -0.13 0.06 -0.07 -0.01 -0.02 -0.12 0.05 0.04 -0.05 10 1 0.32 0.02 -0.19 0.08 0.04 0.01 -0.11 0.07 -0.03 11 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 0.06 -0.01 -0.03 12 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.01 13 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 14 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 -0.01 0.00 -0.01 15 1 0.12 -0.08 -0.07 0.03 -0.01 0.01 -0.34 -0.29 0.47 16 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 0.34 0.32 -0.54 17 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 0.01 0.00 0.00 18 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 -0.02 -0.02 0.04 19 1 0.16 0.16 -0.39 -0.28 -0.29 0.45 0.07 0.05 -0.10 16 17 18 A A A Frequencies -- 630.4437 697.9991 751.2961 Red. masses -- 6.4464 3.5328 4.7994 Frc consts -- 1.5096 1.0141 1.5961 IR Inten -- 59.7779 47.3783 3.1247 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 -0.04 0.03 0.00 -0.01 0.04 -0.06 2 6 -0.07 0.04 0.06 -0.15 0.10 0.28 0.05 -0.01 -0.15 3 6 0.00 0.02 -0.07 -0.03 -0.02 -0.01 -0.18 -0.17 0.28 4 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 0.21 0.17 -0.27 5 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 -0.04 -0.02 0.01 6 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 0.03 -0.05 0.02 7 1 0.25 -0.07 -0.13 0.34 -0.26 -0.16 -0.25 0.22 0.05 8 1 -0.04 0.06 -0.01 -0.30 0.07 0.34 0.16 0.04 -0.23 9 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 -0.08 -0.05 0.06 10 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 0.13 -0.05 0.06 11 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 -0.09 0.03 0.07 12 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 0.01 0.01 0.02 13 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 -0.01 0.00 0.01 14 6 0.06 -0.01 0.04 0.05 -0.03 0.03 0.02 -0.01 0.04 15 1 -0.05 0.09 -0.01 -0.04 0.03 0.02 -0.20 -0.22 0.37 16 1 0.12 0.03 0.22 0.07 -0.02 0.18 0.02 -0.01 0.02 17 6 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 -0.02 18 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 0.03 -0.02 -0.07 19 1 0.24 0.05 -0.17 0.28 0.06 -0.20 0.21 0.19 -0.34 19 20 21 A A A Frequencies -- 821.3121 837.5911 864.4520 Red. masses -- 2.3188 3.9194 1.8653 Frc consts -- 0.9216 1.6201 0.8213 IR Inten -- 14.0397 3.1116 15.1097 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 2 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 3 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 4 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 5 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 6 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 7 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 8 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 9 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 10 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 11 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 12 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 13 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 14 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 15 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 16 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 17 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 18 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 19 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 22 23 24 A A A Frequencies -- 932.0458 948.8195 966.8592 Red. masses -- 1.7885 1.5848 1.5876 Frc consts -- 0.9154 0.8406 0.8744 IR Inten -- 7.2879 9.8287 3.2003 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.03 0.03 -0.01 -0.14 0.02 0.05 2 6 0.08 0.05 0.03 -0.12 -0.02 -0.05 0.06 0.02 0.01 3 6 -0.02 0.00 0.00 0.03 -0.01 0.01 -0.01 0.00 0.01 4 6 0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.01 5 6 0.02 0.15 0.09 0.00 0.05 0.01 0.02 0.02 0.00 6 6 -0.05 -0.02 0.00 0.06 0.01 -0.03 0.12 -0.04 -0.05 7 1 -0.18 -0.05 0.01 0.13 0.10 -0.05 0.63 -0.19 -0.23 8 1 0.12 -0.01 0.05 -0.26 0.02 0.01 0.26 0.00 -0.09 9 1 -0.11 0.15 0.11 -0.09 0.07 0.03 -0.05 0.03 0.01 10 1 0.13 -0.10 -0.26 -0.30 0.08 0.03 -0.53 0.09 0.12 11 8 -0.02 -0.03 -0.01 -0.03 -0.01 0.02 -0.03 -0.02 0.02 12 16 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.03 -0.12 -0.05 0.02 -0.06 -0.02 -0.01 -0.01 -0.01 15 1 -0.47 0.26 -0.15 -0.21 0.13 -0.07 -0.06 0.02 -0.01 16 1 0.41 0.20 0.38 0.21 0.09 0.19 0.02 0.01 0.03 17 6 -0.03 0.00 -0.02 0.11 0.00 0.08 -0.04 -0.01 -0.03 18 1 -0.01 0.18 0.08 0.05 -0.52 -0.26 -0.01 0.19 0.09 19 1 0.11 -0.10 0.02 -0.37 0.33 -0.06 0.14 -0.13 0.02 25 26 27 A A A Frequencies -- 1029.6107 1035.8596 1041.9952 Red. masses -- 1.3842 3.1510 1.4140 Frc consts -- 0.8646 1.9920 0.9046 IR Inten -- 15.0120 67.2620 132.2289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 2 6 -0.01 0.01 0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 3 6 -0.03 -0.03 0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 4 6 0.01 0.00 -0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 5 6 0.03 0.01 -0.01 0.29 0.08 -0.07 0.06 0.01 0.01 6 6 -0.01 -0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 7 1 -0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 8 1 0.05 0.04 -0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 9 1 0.03 -0.01 0.00 0.45 -0.13 0.01 0.09 -0.11 0.11 10 1 0.01 -0.01 -0.04 0.09 -0.11 -0.44 0.01 -0.01 -0.12 11 8 -0.02 -0.01 0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 12 16 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 13 8 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 14 6 -0.03 -0.02 0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 15 1 0.10 0.07 -0.13 0.00 -0.26 0.33 0.37 0.26 -0.45 16 1 0.08 0.08 -0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 17 6 0.09 0.07 -0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 18 1 -0.34 -0.30 0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 19 1 -0.34 -0.28 0.50 -0.08 0.10 -0.02 0.08 0.11 -0.15 28 29 30 A A A Frequencies -- 1060.8799 1073.9865 1091.8982 Red. masses -- 2.0669 2.3451 1.9642 Frc consts -- 1.3706 1.5937 1.3798 IR Inten -- 9.5436 138.8707 118.5866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 2 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 3 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 4 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 5 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 6 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 7 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 8 1 -0.05 -0.35 0.27 -0.23 -0.34 0.42 0.45 0.43 -0.64 9 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 10 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 11 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 12 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 13 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 14 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 15 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 16 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 17 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 18 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 19 1 -0.02 -0.03 0.04 0.10 -0.09 0.00 0.01 0.08 -0.08 31 32 33 A A A Frequencies -- 1118.4738 1145.9404 1195.4780 Red. masses -- 1.7405 1.1682 1.4589 Frc consts -- 1.2829 0.9038 1.2284 IR Inten -- 52.2993 3.5706 6.0564 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 3 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 4 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.04 5 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 6 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 7 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 8 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 9 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 10 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 11 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 12 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 15 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 16 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 17 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 18 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 19 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 34 35 36 A A A Frequencies -- 1198.6255 1225.3439 1258.0549 Red. masses -- 1.5019 2.2689 1.8267 Frc consts -- 1.2713 2.0071 1.7034 IR Inten -- 20.5109 13.9147 41.9275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 2 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 3 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 4 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 5 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 6 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 7 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 8 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 9 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 10 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.03 -0.02 11 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 12 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 14 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 15 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 16 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 17 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 18 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 19 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 37 38 39 A A A Frequencies -- 1311.3783 1312.7051 1330.4699 Red. masses -- 2.2539 2.4292 1.1567 Frc consts -- 2.2837 2.4663 1.2064 IR Inten -- 16.4235 0.2628 18.1745 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.07 0.00 0.04 -0.01 0.00 0.01 -0.01 2 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 0.03 -0.03 0.02 3 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 -0.04 0.03 -0.01 4 6 0.00 -0.01 0.00 -0.06 0.20 0.08 0.04 -0.02 0.01 5 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 -0.02 0.02 -0.01 6 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 7 1 -0.18 -0.60 -0.12 0.04 0.10 0.00 0.01 0.03 0.00 8 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 -0.05 0.07 -0.04 9 1 -0.04 -0.01 -0.03 0.14 -0.15 0.02 0.06 -0.04 0.02 10 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.04 0.00 0.03 15 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 -0.38 0.29 -0.08 16 1 -0.02 -0.02 -0.03 0.37 0.26 0.41 -0.28 -0.23 -0.33 17 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.05 0.01 18 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 -0.05 -0.43 -0.28 19 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 0.39 -0.27 0.10 40 41 42 A A A Frequencies -- 1350.8222 1736.9411 1790.8972 Red. masses -- 1.4494 8.5750 9.7417 Frc consts -- 1.5583 15.2424 18.4088 IR Inten -- 40.2034 6.4319 6.4824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 2 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 3 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 4 6 -0.01 -0.09 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 5 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 6 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 7 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 8 1 -0.14 0.11 -0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 9 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 10 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 11 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 15 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 16 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 17 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 18 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 19 1 0.44 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 43 44 45 A A A Frequencies -- 1803.4584 2705.4898 2720.2319 Red. masses -- 9.9224 1.0676 1.0705 Frc consts -- 19.0143 4.6041 4.6670 IR Inten -- 0.5010 55.5837 39.8766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 3 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 8 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 9 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 10 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 16 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 17 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 18 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 19 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 46 47 48 A A A Frequencies -- 2723.7158 2729.3850 2757.8768 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7834 4.7989 4.8051 IR Inten -- 78.8908 75.9375 100.4152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 2 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 7 1 0.00 0.00 -0.01 0.01 -0.01 0.04 0.25 -0.14 0.83 8 1 0.03 0.06 0.06 -0.10 -0.18 -0.18 0.03 0.06 0.06 9 1 0.03 0.07 0.06 0.01 0.02 0.01 0.00 0.01 0.01 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.08 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.25 0.43 0.43 0.05 0.08 0.08 0.00 0.00 0.00 16 1 -0.47 0.54 0.01 -0.08 0.09 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 -0.01 0.06 0.02 0.05 0.00 0.00 0.00 18 1 0.11 -0.04 0.05 -0.60 0.25 -0.27 0.02 -0.01 0.01 19 1 0.03 0.07 0.06 -0.20 -0.45 -0.40 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0010 2781.0484 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.5081 169.4701 124.2122 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.13 0.07 -0.42 -0.01 0.00 -0.03 -0.02 0.01 -0.05 8 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 -0.03 -0.03 9 1 0.02 0.04 0.04 0.01 0.02 0.02 0.01 0.01 0.01 10 1 0.13 0.85 -0.17 0.01 0.06 -0.01 0.01 0.07 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.05 0.00 -0.03 -0.02 0.00 -0.02 15 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 0.10 0.22 0.20 16 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 0.19 -0.24 -0.02 17 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.05 0.01 18 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 0.52 -0.18 0.25 19 1 0.01 0.02 0.02 0.12 0.22 0.21 -0.24 -0.44 -0.42 ------------------- - 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 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.745341611.164181862.12478 X 0.99514 -0.07505 0.06380 Y 0.07173 0.99602 0.05284 Z -0.06751 -0.04801 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35721 1.12015 0.96918 Zero-point vibrational energy 353111.8 (Joules/Mol) 84.39573 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.88 255.44 325.76 422.02 (Kelvin) 435.59 497.01 523.30 564.64 640.88 677.15 736.98 808.62 884.22 889.54 907.07 1004.26 1080.95 1181.68 1205.11 1243.75 1341.00 1365.14 1391.09 1481.38 1490.37 1499.20 1526.37 1545.23 1571.00 1609.23 1648.75 1720.02 1724.55 1762.99 1810.06 1886.78 1888.69 1914.25 1943.53 2499.07 2576.70 2594.77 3892.59 3913.80 3918.81 3926.97 3967.96 3989.72 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.450 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143931D-45 -45.841846 -105.554751 Total V=0 0.104854D+17 16.020584 36.888758 Vib (Bot) 0.235145D-59 -59.628665 -137.300075 Vib (Bot) 1 0.371122D+01 0.569516 1.311360 Vib (Bot) 2 0.184266D+01 0.265446 0.611211 Vib (Bot) 3 0.113225D+01 0.053943 0.124207 Vib (Bot) 4 0.871262D+00 -0.059851 -0.137812 Vib (Bot) 5 0.650787D+00 -0.186561 -0.429574 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535670D+00 -0.271102 -0.624236 Vib (Bot) 8 0.502699D+00 -0.298692 -0.687763 Vib (Bot) 9 0.456669D+00 -0.340398 -0.783796 Vib (Bot) 10 0.386416D+00 -0.412945 -0.950841 Vib (Bot) 11 0.358199D+00 -0.445875 -1.026665 Vib (Bot) 12 0.317361D+00 -0.498446 -1.147715 Vib (Bot) 13 0.276000D+00 -0.559090 -1.287353 Vib (Bot) 14 0.239321D+00 -0.621020 -1.429951 Vib (Bot) 15 0.236967D+00 -0.625313 -1.439835 Vib (V=0) 0.171303D+03 2.233765 5.143434 Vib (V=0) 1 0.424475D+01 0.627852 1.445682 Vib (V=0) 2 0.240929D+01 0.381890 0.879333 Vib (V=0) 3 0.173774D+01 0.239984 0.552583 Vib (V=0) 4 0.150454D+01 0.177403 0.408486 Vib (V=0) 5 0.132068D+01 0.120799 0.278150 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209259 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113192D+01 0.053814 0.123911 Vib (V=0) 11 0.111507D+01 0.047301 0.108914 Vib (V=0) 12 0.109221D+01 0.038308 0.088207 Vib (V=0) 13 0.107112D+01 0.029837 0.068703 Vib (V=0) 14 0.105432D+01 0.022974 0.052899 Vib (V=0) 15 0.105331D+01 0.022557 0.051939 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714998D+06 5.854305 13.480035 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000010 -0.000000013 0.000000002 2 6 0.000000008 0.000000032 0.000000029 3 6 0.000000000 0.000000016 -0.000000013 4 6 -0.000000028 0.000000003 -0.000000006 5 6 -0.000000022 -0.000000022 -0.000000017 6 6 0.000000005 -0.000000006 0.000000004 7 1 0.000000000 -0.000000001 -0.000000001 8 1 -0.000000004 0.000000005 0.000000001 9 1 -0.000000004 0.000000003 -0.000000001 10 1 0.000000000 0.000000000 0.000000000 11 8 0.000000003 -0.000000011 -0.000000001 12 16 0.000000011 -0.000000003 0.000000000 13 8 0.000000007 0.000000011 -0.000000003 14 6 0.000000013 0.000000014 0.000000013 15 1 0.000000000 -0.000000002 0.000000004 16 1 0.000000007 0.000000000 0.000000000 17 6 -0.000000007 -0.000000019 -0.000000007 18 1 -0.000000001 -0.000000006 -0.000000002 19 1 0.000000003 0.000000000 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000032 RMS 0.000000011 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000028 RMS 0.000000008 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02894 Eigenvalues --- 0.03559 0.03867 0.04373 0.04505 0.04940 Eigenvalues --- 0.05621 0.05752 0.08012 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09669 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20017 0.25077 0.25909 Eigenvalues --- 0.26107 0.26827 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28590 0.30253 0.32568 0.34547 Eigenvalues --- 0.36375 0.43388 0.48694 0.64546 0.77298 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82109 0.00000 0.00000 0.00000 0.00000 2.82109 R2 2.53725 0.00000 0.00000 0.00000 0.00000 2.53725 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.85330 0.00000 0.00000 0.00000 0.00000 2.85330 R5 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 R6 3.55116 0.00000 0.00000 0.00000 0.00000 3.55116 R7 2.80502 0.00000 0.00000 0.00000 0.00000 2.80502 R8 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R9 2.88504 0.00000 0.00000 0.00000 0.00000 2.88504 R10 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R11 2.86189 0.00000 0.00000 0.00000 0.00000 2.86189 R12 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 R13 2.72892 0.00000 0.00000 0.00000 0.00000 2.72892 R14 2.03988 0.00000 0.00000 0.00000 0.00000 2.03988 R15 3.21656 0.00000 0.00000 0.00000 0.00000 3.21656 R16 2.75125 0.00000 0.00000 0.00000 0.00000 2.75125 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R20 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 A1 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A2 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 A3 2.18553 0.00000 0.00000 0.00000 0.00000 2.18553 A4 1.92258 0.00000 0.00000 0.00000 0.00000 1.92258 A5 1.98935 0.00000 0.00000 0.00000 0.00000 1.98935 A6 1.82951 0.00000 0.00000 0.00000 0.00000 1.82951 A7 1.97246 0.00000 0.00000 0.00000 0.00000 1.97246 A8 1.81540 0.00000 0.00000 0.00000 0.00000 1.81540 A9 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A10 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A11 2.13983 0.00000 0.00000 0.00000 0.00000 2.13983 A12 2.18226 0.00000 0.00000 0.00000 0.00000 2.18226 A13 1.96106 0.00000 0.00000 0.00000 0.00000 1.96106 A14 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A15 2.13025 0.00000 0.00000 0.00000 0.00000 2.13025 A16 1.89809 0.00000 0.00000 0.00000 0.00000 1.89809 A17 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A18 1.89132 0.00000 0.00000 0.00000 0.00000 1.89132 A19 2.00216 0.00000 0.00000 0.00000 0.00000 2.00216 A20 1.86389 0.00000 0.00000 0.00000 0.00000 1.86389 A21 1.80332 0.00000 0.00000 0.00000 0.00000 1.80332 A22 2.00670 0.00000 0.00000 0.00000 0.00000 2.00670 A23 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 A24 2.07737 0.00000 0.00000 0.00000 0.00000 2.07737 A25 2.03446 0.00000 0.00000 0.00000 0.00000 2.03446 A26 1.69172 0.00000 0.00000 0.00000 0.00000 1.69172 A27 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A28 1.94242 0.00000 0.00000 0.00000 0.00000 1.94242 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 2.15355 0.00000 0.00000 0.00000 0.00000 2.15355 A31 1.97305 0.00000 0.00000 0.00000 0.00000 1.97305 A32 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A33 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A34 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 D1 0.88540 0.00000 0.00000 0.00000 0.00000 0.88539 D2 3.12375 0.00000 0.00000 0.00000 0.00000 3.12375 D3 -1.05795 0.00000 0.00000 0.00000 0.00000 -1.05795 D4 -2.24987 0.00000 0.00000 0.00000 0.00000 -2.24987 D5 -0.01152 0.00000 0.00000 0.00000 0.00000 -0.01152 D6 2.08997 0.00000 0.00000 0.00000 0.00000 2.08997 D7 0.03630 0.00000 0.00000 0.00000 0.00000 0.03630 D8 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D9 -3.11209 0.00000 0.00000 0.00000 0.00000 -3.11209 D10 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D11 -0.87282 0.00000 0.00000 0.00000 0.00000 -0.87282 D12 2.27981 0.00000 0.00000 0.00000 0.00000 2.27981 D13 -3.12040 0.00000 0.00000 0.00000 0.00000 -3.12040 D14 0.03223 0.00000 0.00000 0.00000 0.00000 0.03223 D15 1.07968 0.00000 0.00000 0.00000 0.00000 1.07968 D16 -2.05088 0.00000 0.00000 0.00000 0.00000 -2.05088 D17 0.93807 0.00000 0.00000 0.00000 0.00000 0.93807 D18 2.94225 0.00000 0.00000 0.00000 0.00000 2.94225 D19 -1.08102 0.00000 0.00000 0.00000 0.00000 -1.08102 D20 0.92316 0.00000 0.00000 0.00000 0.00000 0.92316 D21 3.08435 0.00000 0.00000 0.00000 0.00000 3.08435 D22 -1.19465 0.00000 0.00000 0.00000 0.00000 -1.19465 D23 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D24 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D25 3.12797 0.00000 0.00000 0.00000 0.00000 3.12797 D26 -0.01046 0.00000 0.00000 0.00000 0.00000 -0.01046 D27 3.11996 0.00000 0.00000 0.00000 0.00000 3.11996 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -0.00917 0.00000 0.00000 0.00000 0.00000 -0.00917 D30 -3.13177 0.00000 0.00000 0.00000 0.00000 -3.13177 D31 0.87990 0.00000 0.00000 0.00000 0.00000 0.87990 D32 -3.14049 0.00000 0.00000 0.00000 0.00000 -3.14049 D33 -1.14004 0.00000 0.00000 0.00000 0.00000 -1.14004 D34 -2.26472 0.00000 0.00000 0.00000 0.00000 -2.26472 D35 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D36 1.99852 0.00000 0.00000 0.00000 0.00000 1.99852 D37 3.13007 0.00000 0.00000 0.00000 0.00000 3.13007 D38 0.00180 0.00000 0.00000 0.00000 0.00000 0.00180 D39 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D40 -3.13635 0.00000 0.00000 0.00000 0.00000 -3.13635 D41 -0.92822 0.00000 0.00000 0.00000 0.00000 -0.92822 D42 2.23882 0.00000 0.00000 0.00000 0.00000 2.23882 D43 3.09590 0.00000 0.00000 0.00000 0.00000 3.09590 D44 -0.02025 0.00000 0.00000 0.00000 0.00000 -0.02025 D45 1.10935 0.00000 0.00000 0.00000 0.00000 1.10935 D46 -2.00680 0.00000 0.00000 0.00000 0.00000 -2.00680 D47 0.99926 0.00000 0.00000 0.00000 0.00000 0.99926 D48 -1.04280 0.00000 0.00000 0.00000 0.00000 -1.04280 D49 3.12242 0.00000 0.00000 0.00000 0.00000 3.12242 D50 0.06218 0.00000 0.00000 0.00000 0.00000 0.06218 D51 -1.88183 0.00000 0.00000 0.00000 0.00000 -1.88183 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.587813D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,7) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,12) 1.8792 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,17) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5144 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,11) 1.4441 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0795 -DE/DX = 0.0 ! ! R15 R(11,12) 1.7021 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4559 -DE/DX = 0.0 ! ! R17 R(14,15) 1.081 -DE/DX = 0.0 ! ! R18 R(14,16) 1.082 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0807 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1031 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6738 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.2219 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1557 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.9811 -DE/DX = 0.0 ! ! A6 A(1,2,12) 104.823 -DE/DX = 0.0 ! ! A7 A(3,2,8) 113.0134 -DE/DX = 0.0 ! ! A8 A(3,2,12) 104.015 -DE/DX = 0.0 ! ! A9 A(8,2,12) 110.064 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3592 -DE/DX = 0.0 ! ! A11 A(2,3,17) 122.603 -DE/DX = 0.0 ! ! A12 A(4,3,17) 125.0344 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3604 -DE/DX = 0.0 ! ! A14 A(3,4,14) 125.5848 -DE/DX = 0.0 ! ! A15 A(5,4,14) 122.0546 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7525 -DE/DX = 0.0 ! ! A17 A(4,5,9) 114.3288 -DE/DX = 0.0 ! ! A18 A(4,5,11) 108.3649 -DE/DX = 0.0 ! ! A19 A(6,5,9) 114.7153 -DE/DX = 0.0 ! ! A20 A(6,5,11) 106.7931 -DE/DX = 0.0 ! ! A21 A(9,5,11) 103.3225 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9752 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.982 -DE/DX = 0.0 ! ! A24 A(5,6,10) 119.0246 -DE/DX = 0.0 ! ! A25 A(5,11,12) 116.5659 -DE/DX = 0.0 ! ! A26 A(2,12,11) 96.9284 -DE/DX = 0.0 ! ! A27 A(2,12,13) 107.0637 -DE/DX = 0.0 ! ! A28 A(11,12,13) 111.2927 -DE/DX = 0.0 ! ! A29 A(4,14,15) 123.5599 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.3891 -DE/DX = 0.0 ! ! A31 A(15,14,16) 113.0472 -DE/DX = 0.0 ! ! A32 A(3,17,18) 123.4197 -DE/DX = 0.0 ! ! A33 A(3,17,19) 123.6088 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9637 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.7294 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.9777 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -60.6161 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -128.9081 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.6598 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 119.7464 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0799 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -179.4954 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -178.3094 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.1153 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.0088 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) 130.6234 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -178.7858 -DE/DX = 0.0 ! ! D14 D(8,2,3,17) 1.8465 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) 61.8611 -DE/DX = 0.0 ! ! D16 D(12,2,3,17) -117.5066 -DE/DX = 0.0 ! ! D17 D(1,2,12,11) 53.7472 -DE/DX = 0.0 ! ! D18 D(1,2,12,13) 168.5785 -DE/DX = 0.0 ! ! D19 D(3,2,12,11) -61.9379 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) 52.8934 -DE/DX = 0.0 ! ! D21 D(8,2,12,11) 176.7204 -DE/DX = 0.0 ! ! D22 D(8,2,12,13) -68.4483 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.1298 -DE/DX = 0.0 ! ! D24 D(2,3,4,14) -179.9488 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 179.2197 -DE/DX = 0.0 ! ! D26 D(17,3,4,14) -0.5993 -DE/DX = 0.0 ! ! D27 D(2,3,17,18) 178.7605 -DE/DX = 0.0 ! ! D28 D(2,3,17,19) -0.1516 -DE/DX = 0.0 ! ! D29 D(4,3,17,18) -0.5253 -DE/DX = 0.0 ! ! D30 D(4,3,17,19) -179.4375 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 50.4146 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -179.9367 -DE/DX = 0.0 ! ! D33 D(3,4,5,11) -65.3194 -DE/DX = 0.0 ! ! D34 D(14,4,5,6) -129.7591 -DE/DX = 0.0 ! ! D35 D(14,4,5,9) -0.1104 -DE/DX = 0.0 ! ! D36 D(14,4,5,11) 114.5069 -DE/DX = 0.0 ! ! D37 D(3,4,14,15) 179.3396 -DE/DX = 0.0 ! ! D38 D(3,4,14,16) 0.1029 -DE/DX = 0.0 ! ! D39 D(5,4,14,15) -0.4628 -DE/DX = 0.0 ! ! D40 D(5,4,14,16) -179.6996 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -53.1831 -DE/DX = 0.0 ! ! D42 D(4,5,6,10) 128.2747 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 177.3817 -DE/DX = 0.0 ! ! D44 D(9,5,6,10) -1.1605 -DE/DX = 0.0 ! ! D45 D(11,5,6,1) 63.5612 -DE/DX = 0.0 ! ! D46 D(11,5,6,10) -114.981 -DE/DX = 0.0 ! ! D47 D(4,5,11,12) 57.2533 -DE/DX = 0.0 ! ! D48 D(6,5,11,12) -59.7478 -DE/DX = 0.0 ! ! D49 D(9,5,11,12) 178.9014 -DE/DX = 0.0 ! ! D50 D(5,11,12,2) 3.5625 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 14:28:44 2018.