Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4236. 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 13-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksout_pro ductopt.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; ------------------ ooksout_productopt ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.41986 0.16648 1.23558 H -0.87974 0.73181 2.0655 C -0.11907 -1.25756 1.56595 H -0.37342 -1.62711 2.55181 C 0.46053 -1.98037 0.59419 H 0.75085 -3.01782 0.6627 C 0.67784 -1.24089 -0.70932 H 1.11543 -1.85377 -1.52262 C 1.43529 0.05225 -0.41846 C 0.80157 0.84561 0.66419 C 1.22409 2.03994 1.08689 H 0.73673 2.60437 1.8681 H 2.0805 2.55023 0.66961 C 2.53559 0.39442 -1.08945 H 3.08662 1.30705 -0.90399 H 2.96297 -0.20434 -1.88156 S -1.60182 0.08324 -0.22366 O -1.71484 1.43496 -0.75326 O -0.62918 -0.89692 -1.21869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1045 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4925 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5098 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.8797 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0831 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3426 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0795 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.5143 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1084 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5266 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4443 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4843 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.3334 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3355 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.08 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0821 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.081 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4562 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.702 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.9521 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 113.0153 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.1318 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 110.4816 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 104.8513 calculate D2E/DX2 analytically ! ! A6 A(10,1,17) 103.5809 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 118.6652 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 116.133 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 125.2012 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 125.9839 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 114.9647 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 119.0347 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 114.7241 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.7134 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 106.8585 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.3486 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 103.3075 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.3283 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.327 calculate D2E/DX2 analytically ! ! A20 A(7,9,14) 122.0677 calculate D2E/DX2 analytically ! ! A21 A(10,9,14) 125.6048 calculate D2E/DX2 analytically ! ! A22 A(1,10,9) 112.3961 calculate D2E/DX2 analytically ! ! A23 A(1,10,11) 122.5755 calculate D2E/DX2 analytically ! ! A24 A(9,10,11) 125.0143 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 123.611 calculate D2E/DX2 analytically ! ! A26 A(10,11,13) 123.419 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 112.9617 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 123.3935 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 123.5608 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.0422 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 106.8602 calculate D2E/DX2 analytically ! ! A32 A(1,17,19) 96.8929 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.4884 calculate D2E/DX2 analytically ! ! A34 A(7,19,17) 116.6225 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.7415 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -178.9954 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 129.2489 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -50.4881 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) -119.7508 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) 60.5122 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) 178.0433 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) -3.2632 calculate D2E/DX2 analytically ! ! D9 D(3,1,10,9) 49.029 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,11) -132.2775 calculate D2E/DX2 analytically ! ! D11 D(17,1,10,9) -62.7921 calculate D2E/DX2 analytically ! ! D12 D(17,1,10,11) 115.9014 calculate D2E/DX2 analytically ! ! D13 D(2,1,17,18) 68.1785 calculate D2E/DX2 analytically ! ! D14 D(2,1,17,19) -176.8486 calculate D2E/DX2 analytically ! ! D15 D(3,1,17,18) -168.8283 calculate D2E/DX2 analytically ! ! D16 D(3,1,17,19) -53.8554 calculate D2E/DX2 analytically ! ! D17 D(10,1,17,18) -52.9494 calculate D2E/DX2 analytically ! ! D18 D(10,1,17,19) 62.0235 calculate D2E/DX2 analytically ! ! D19 D(1,3,5,6) 179.6051 calculate D2E/DX2 analytically ! ! D20 D(1,3,5,7) -1.9054 calculate D2E/DX2 analytically ! ! D21 D(4,3,5,6) -0.1125 calculate D2E/DX2 analytically ! ! D22 D(4,3,5,7) 178.377 calculate D2E/DX2 analytically ! ! D23 D(3,5,7,8) -177.431 calculate D2E/DX2 analytically ! ! D24 D(3,5,7,9) 53.1337 calculate D2E/DX2 analytically ! ! D25 D(3,5,7,19) -63.5825 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,8) 1.171 calculate D2E/DX2 analytically ! ! D27 D(6,5,7,9) -128.2642 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,19) 115.0195 calculate D2E/DX2 analytically ! ! D29 D(5,7,9,10) -51.115 calculate D2E/DX2 analytically ! ! D30 D(5,7,9,14) 129.1324 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,10) 179.2421 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,14) -0.5105 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,10) 64.6559 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,14) -115.0967 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,17) 59.5194 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,17) -179.097 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,17) -57.4517 calculate D2E/DX2 analytically ! ! D38 D(7,9,10,1) 1.2837 calculate D2E/DX2 analytically ! ! D39 D(7,9,10,11) -177.372 calculate D2E/DX2 analytically ! ! D40 D(14,9,10,1) -178.9741 calculate D2E/DX2 analytically ! ! D41 D(14,9,10,11) 2.3701 calculate D2E/DX2 analytically ! ! D42 D(7,9,14,15) 179.7373 calculate D2E/DX2 analytically ! ! D43 D(7,9,14,16) 0.4588 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,15) 0.0187 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,16) -179.2597 calculate D2E/DX2 analytically ! ! D46 D(1,10,11,12) 0.5734 calculate D2E/DX2 analytically ! ! D47 D(1,10,11,13) -178.3042 calculate D2E/DX2 analytically ! ! D48 D(9,10,11,12) 179.0985 calculate D2E/DX2 analytically ! ! D49 D(9,10,11,13) 0.2209 calculate D2E/DX2 analytically ! ! D50 D(1,17,19,7) -3.3139 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,7) 107.8824 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 -0.419858 0.166479 1.235579 2 1 0 -0.879738 0.731812 2.065498 3 6 0 -0.119065 -1.257556 1.565945 4 1 0 -0.373420 -1.627113 2.551805 5 6 0 0.460528 -1.980370 0.594194 6 1 0 0.750849 -3.017819 0.662698 7 6 0 0.677835 -1.240891 -0.709319 8 1 0 1.115433 -1.853768 -1.522617 9 6 0 1.435289 0.052249 -0.418455 10 6 0 0.801571 0.845611 0.664194 11 6 0 1.224087 2.039938 1.086893 12 1 0 0.736733 2.604368 1.868104 13 1 0 2.080504 2.550234 0.669614 14 6 0 2.535593 0.394424 -1.089446 15 1 0 3.086615 1.307046 -0.903990 16 1 0 2.962970 -0.204339 -1.881557 17 16 0 -1.601818 0.083236 -0.223660 18 8 0 -1.714843 1.434963 -0.753262 19 8 0 -0.629181 -0.896922 -1.218688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104471 0.000000 3 C 1.492479 2.187638 0.000000 4 H 2.225215 2.461174 1.083138 0.000000 5 C 2.407367 3.364072 1.342642 2.156966 0.000000 6 H 3.440712 4.322776 2.161280 2.601301 1.079481 7 C 2.639744 3.743955 2.410841 3.448077 1.514331 8 H 3.747821 4.851855 3.379152 4.343843 2.219418 9 C 2.488061 3.462828 2.840678 3.861882 2.471266 10 C 1.509831 2.191667 2.466584 3.325364 2.847346 11 C 2.496900 2.663633 3.592633 4.259725 4.121729 12 H 2.771479 2.481614 3.967133 4.427789 4.766441 13 H 3.500631 3.744086 4.487848 5.197558 4.812108 14 C 3.767279 4.661758 4.102115 5.080126 3.574938 15 H 4.263098 4.988057 4.791049 5.702951 4.466318 16 H 4.614929 5.587667 4.742729 5.728044 3.942822 17 S 1.879717 2.486422 2.683089 3.483886 3.029955 18 O 2.691008 3.022785 3.895496 4.700978 4.267596 19 O 2.682921 3.674429 2.853849 3.849053 2.376524 6 7 8 9 10 6 H 0.000000 7 C 2.246160 0.000000 8 H 2.502706 1.108406 0.000000 9 C 3.326059 1.526614 2.225844 0.000000 10 C 3.863763 2.501068 3.488166 1.484301 0.000000 11 C 5.097529 3.780027 4.688528 2.502316 1.335519 12 H 5.749973 4.629535 5.613856 3.497091 2.132330 13 H 5.724617 4.271015 5.013230 2.800022 2.131065 14 C 4.230688 2.504000 2.694227 1.333410 2.507121 15 H 5.158951 3.511709 3.776110 2.130056 2.809546 16 H 4.391171 2.769553 2.502568 2.130801 3.500698 17 S 3.992144 2.680671 3.580884 3.043505 2.673159 18 O 5.283166 3.589851 4.406600 3.456490 2.947687 19 O 3.153141 1.444321 2.012860 2.409011 2.937468 11 12 13 14 15 11 C 0.000000 12 H 1.079993 0.000000 13 H 1.080728 1.801396 0.000000 14 C 3.027246 4.106927 2.819382 0.000000 15 H 2.823076 3.858691 2.243659 1.082080 0.000000 16 H 4.107577 5.186996 3.856798 1.081022 1.804220 17 S 3.678583 4.024973 4.521450 4.238466 4.893053 18 O 3.519869 3.774824 4.203934 4.388844 4.805526 19 O 4.168387 4.863439 4.773988 3.420537 4.331703 16 17 18 19 16 H 0.000000 17 S 4.865040 0.000000 18 O 5.083532 1.456166 0.000000 19 O 3.717878 1.702003 2.613995 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 -0.470646 0.379424 1.167652 2 1 0 -0.874450 1.100556 1.900297 3 6 0 -0.345508 -1.012006 1.692777 4 1 0 -0.658142 -1.213507 2.710051 5 6 0 0.160952 -1.920997 0.844296 6 1 0 0.325678 -2.966091 1.058593 7 6 0 0.485755 -1.394043 -0.537739 8 1 0 0.861549 -2.157170 -1.248359 9 6 0 1.385490 -0.168934 -0.395841 10 6 0 0.831756 0.830663 0.551437 11 6 0 1.385076 2.014717 0.826148 12 1 0 0.954703 2.731536 1.509767 13 1 0 2.302572 2.362437 0.373085 14 6 0 2.529548 -0.048881 -1.070154 15 1 0 3.181198 0.811167 -0.989112 16 1 0 2.896504 -0.794086 -1.761979 17 16 0 -1.629588 0.236079 -0.305319 18 8 0 -1.573492 1.507926 -1.012197 19 8 0 -0.762851 -0.974396 -1.130141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3577168 1.1251303 0.9671516 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 352.8815266347 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) = -0.323429838236E-01 A.U. after 20 cycles NFock= 19 Conv=0.37D-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=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.02D-03 Max=6.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=8.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=5.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=3.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.93D-07 Max=9.96D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.65D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.67D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.33D-09 Max=6.98D-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 -- -1.17309 -1.11250 -1.03866 -1.01192 -0.98366 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64583 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54789 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46697 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13554 Alpha virt. eigenvalues -- 0.13610 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20426 0.20697 0.20975 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.413738 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.821062 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.095525 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850358 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250495 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835788 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.843550 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851040 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.045752 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.914719 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357933 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839194 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837329 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.313029 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839247 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843088 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822884 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652829 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572440 Mulliken charges: 1 1 C -0.413738 2 H 0.178938 3 C -0.095525 4 H 0.149642 5 C -0.250495 6 H 0.164212 7 C 0.156450 8 H 0.148960 9 C -0.045752 10 C 0.085281 11 C -0.357933 12 H 0.160806 13 H 0.162671 14 C -0.313029 15 H 0.160753 16 H 0.156912 17 S 1.177116 18 O -0.652829 19 O -0.572440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.234800 3 C 0.054117 5 C -0.086283 7 C 0.305410 9 C -0.045752 10 C 0.085281 11 C -0.034455 14 C 0.004636 17 S 1.177116 18 O -0.652829 19 O -0.572440 APT charges: 1 1 C -0.413738 2 H 0.178938 3 C -0.095525 4 H 0.149642 5 C -0.250495 6 H 0.164212 7 C 0.156450 8 H 0.148960 9 C -0.045752 10 C 0.085281 11 C -0.357933 12 H 0.160806 13 H 0.162671 14 C -0.313029 15 H 0.160753 16 H 0.156912 17 S 1.177116 18 O -0.652829 19 O -0.572440 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.234800 3 C 0.054117 5 C -0.086283 7 C 0.305410 9 C -0.045752 10 C 0.085281 11 C -0.034455 14 C 0.004636 17 S 1.177116 18 O -0.652829 19 O -0.572440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7536 Y= -1.5056 Z= 3.4683 Tot= 3.8554 N-N= 3.528815266347D+02 E-N=-6.338377652290D+02 KE=-3.453723177977D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.661 -8.424 92.954 -10.384 9.680 63.456 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 -0.000001541 0.000053720 -0.000030806 2 1 -0.000000455 0.000004343 -0.000004281 3 6 0.000048782 0.000064371 -0.000012761 4 1 0.000011872 0.000014144 -0.000012965 5 6 0.000051389 0.000072520 -0.000034117 6 1 0.000006444 0.000019138 -0.000004693 7 6 -0.000048768 0.000050564 -0.000032791 8 1 -0.000009864 0.000010322 0.000000189 9 6 0.000089886 0.000108735 -0.000089345 10 6 0.000096054 0.000228251 0.000067535 11 6 0.000102552 -0.000252688 0.000107868 12 1 0.000025991 -0.000043824 -0.000007677 13 1 -0.000000151 -0.000034412 0.000021564 14 6 -0.000052165 -0.000030858 0.000108289 15 1 -0.000023523 -0.000039950 0.000009922 16 1 -0.000001718 -0.000000112 0.000010693 17 16 -0.000144004 0.000099369 0.000003602 18 8 -0.000086165 -0.000264796 -0.000145917 19 8 -0.000064615 -0.000058837 0.000045689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264796 RMS 0.000080329 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000337090 RMS 0.000100185 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 --- 0.00222 0.00763 0.01020 0.01129 0.01405 Eigenvalues --- 0.01797 0.01973 0.02049 0.02261 0.02881 Eigenvalues --- 0.03538 0.03863 0.04371 0.04502 0.04957 Eigenvalues --- 0.05616 0.05721 0.08012 0.08482 0.08555 Eigenvalues --- 0.08758 0.09517 0.09672 0.09941 0.10477 Eigenvalues --- 0.10650 0.10692 0.13705 0.14374 0.15094 Eigenvalues --- 0.15563 0.16577 0.20012 0.25075 0.25907 Eigenvalues --- 0.26112 0.26825 0.26911 0.27080 0.27922 Eigenvalues --- 0.28079 0.28570 0.30273 0.32599 0.34536 Eigenvalues --- 0.36376 0.43391 0.48639 0.64565 0.77232 Eigenvalues --- 0.78101 RFO step: Lambda=-3.14234086D-05 EMin= 2.22061992D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01659118 RMS(Int)= 0.00007149 Iteration 2 RMS(Cart)= 0.00012536 RMS(Int)= 0.00001222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08715 0.00000 0.00000 0.00005 0.00005 2.08720 R2 2.82038 -0.00009 0.00000 0.00069 0.00069 2.82107 R3 2.85317 0.00005 0.00000 0.00013 0.00013 2.85329 R4 3.55215 0.00027 0.00000 -0.00101 -0.00102 3.55114 R5 2.04683 -0.00002 0.00000 -0.00017 -0.00017 2.04667 R6 2.53723 -0.00007 0.00000 0.00002 0.00002 2.53724 R7 2.03992 -0.00002 0.00000 -0.00004 -0.00004 2.03988 R8 2.86167 -0.00012 0.00000 0.00021 0.00021 2.86188 R9 2.09458 -0.00001 0.00000 0.00001 0.00001 2.09459 R10 2.88488 0.00004 0.00000 0.00015 0.00016 2.88504 R11 2.72937 0.00002 0.00000 -0.00046 -0.00046 2.72891 R12 2.80492 -0.00003 0.00000 0.00010 0.00010 2.80502 R13 2.51978 -0.00015 0.00000 -0.00015 -0.00015 2.51963 R14 2.52377 -0.00022 0.00000 -0.00041 -0.00041 2.52336 R15 2.04089 -0.00004 0.00000 -0.00019 -0.00019 2.04070 R16 2.04228 -0.00002 0.00000 -0.00009 -0.00009 2.04219 R17 2.04484 -0.00004 0.00000 -0.00008 -0.00008 2.04475 R18 2.04284 -0.00001 0.00000 0.00005 0.00005 2.04289 R19 2.75175 -0.00019 0.00000 -0.00051 -0.00051 2.75125 R20 3.21632 -0.00001 0.00000 0.00023 0.00022 3.21654 A1 1.98884 0.00003 0.00000 0.00047 0.00046 1.98930 A2 1.97249 -0.00003 0.00000 -0.00004 -0.00003 1.97246 A3 1.92216 0.00002 0.00000 -0.00118 -0.00119 1.92098 A4 1.92827 -0.00016 0.00000 -0.00558 -0.00560 1.92267 A5 1.83000 -0.00013 0.00000 -0.00044 -0.00042 1.82958 A6 1.80783 0.00029 0.00000 0.00746 0.00746 1.81528 A7 2.07110 -0.00002 0.00000 0.00014 0.00015 2.07125 A8 2.02690 0.00003 0.00000 -0.00050 -0.00052 2.02638 A9 2.18517 -0.00001 0.00000 0.00035 0.00036 2.18553 A10 2.19883 0.00000 0.00000 -0.00003 -0.00002 2.19881 A11 2.00651 0.00002 0.00000 0.00017 0.00016 2.00668 A12 2.07755 -0.00002 0.00000 -0.00017 -0.00016 2.07738 A13 2.00231 0.00003 0.00000 -0.00015 -0.00015 2.00216 A14 1.89741 -0.00014 0.00000 0.00063 0.00061 1.89802 A15 1.86503 -0.00012 0.00000 -0.00111 -0.00109 1.86394 A16 1.99576 0.00000 0.00000 -0.00034 -0.00033 1.99543 A17 1.80306 -0.00003 0.00000 0.00024 0.00024 1.80329 A18 1.89069 0.00027 0.00000 0.00068 0.00067 1.89136 A19 1.96048 0.00001 0.00000 0.00064 0.00059 1.96107 A20 2.13048 0.00001 0.00000 -0.00028 -0.00026 2.13023 A21 2.19222 -0.00002 0.00000 -0.00035 -0.00033 2.19189 A22 1.96168 -0.00001 0.00000 -0.00060 -0.00068 1.96100 A23 2.13935 0.00004 0.00000 0.00046 0.00047 2.13981 A24 2.18191 -0.00003 0.00000 0.00039 0.00040 2.18231 A25 2.15742 -0.00001 0.00000 -0.00004 -0.00004 2.15738 A26 2.15407 -0.00001 0.00000 0.00002 0.00002 2.15408 A27 1.97155 0.00002 0.00000 0.00003 0.00003 1.97158 A28 2.15362 -0.00002 0.00000 -0.00007 -0.00007 2.15355 A29 2.15654 0.00001 0.00000 -0.00002 -0.00002 2.15653 A30 1.97296 0.00001 0.00000 0.00008 0.00008 1.97304 A31 1.86506 0.00034 0.00000 0.00353 0.00354 1.86860 A32 1.69110 -0.00007 0.00000 0.00061 0.00059 1.69169 A33 1.94584 -0.00015 0.00000 -0.00342 -0.00343 1.94241 A34 2.03545 0.00006 0.00000 -0.00096 -0.00097 2.03448 D1 0.01294 0.00003 0.00000 -0.00144 -0.00144 0.01150 D2 -3.12406 0.00003 0.00000 0.00027 0.00027 -3.12379 D3 2.25582 -0.00013 0.00000 -0.00593 -0.00592 2.24990 D4 -0.88118 -0.00012 0.00000 -0.00422 -0.00420 -0.88539 D5 -2.09005 0.00008 0.00000 0.00004 0.00004 -2.09000 D6 1.05614 0.00008 0.00000 0.00175 0.00176 1.05789 D7 3.10744 0.00002 0.00000 0.01269 0.01269 3.12013 D8 -0.05695 0.00006 0.00000 0.02429 0.02429 -0.03266 D9 0.85572 0.00014 0.00000 0.01682 0.01681 0.87253 D10 -2.30868 0.00017 0.00000 0.02843 0.02841 -2.28026 D11 -1.09593 0.00021 0.00000 0.01589 0.01590 -1.08003 D12 2.02286 0.00024 0.00000 0.02749 0.02750 2.05036 D13 1.18994 0.00010 0.00000 0.00476 0.00476 1.19470 D14 -3.08659 0.00000 0.00000 0.00227 0.00226 -3.08433 D15 -2.94661 0.00007 0.00000 0.00440 0.00440 -2.94221 D16 -0.93995 -0.00003 0.00000 0.00191 0.00190 -0.93805 D17 -0.92414 -0.00005 0.00000 0.00112 0.00110 -0.92304 D18 1.08251 -0.00014 0.00000 -0.00137 -0.00140 1.08112 D19 3.13470 -0.00001 0.00000 -0.00190 -0.00190 3.13280 D20 -0.03326 -0.00002 0.00000 -0.00299 -0.00299 -0.03624 D21 -0.00196 0.00000 0.00000 -0.00006 -0.00006 -0.00202 D22 3.11327 -0.00001 0.00000 -0.00115 -0.00115 3.11212 D23 -3.09676 0.00001 0.00000 0.00087 0.00087 -3.09589 D24 0.92736 0.00011 0.00000 0.00091 0.00090 0.92826 D25 -1.10972 -0.00008 0.00000 0.00038 0.00038 -1.10934 D26 0.02044 0.00000 0.00000 -0.00014 -0.00014 0.02030 D27 -2.23863 0.00010 0.00000 -0.00010 -0.00011 -2.23874 D28 2.00747 -0.00009 0.00000 -0.00063 -0.00063 2.00684 D29 -0.89213 -0.00004 0.00000 0.01191 0.01191 -0.88022 D30 2.25378 -0.00008 0.00000 0.01052 0.01052 2.26431 D31 3.12836 0.00004 0.00000 0.01185 0.01185 3.14021 D32 -0.00891 0.00000 0.00000 0.01046 0.01046 0.00155 D33 1.12846 -0.00011 0.00000 0.01130 0.01130 1.13976 D34 -2.00882 -0.00015 0.00000 0.00991 0.00991 -1.99890 D35 1.03881 0.00006 0.00000 0.00395 0.00395 1.04276 D36 -3.12583 0.00002 0.00000 0.00339 0.00340 -3.12243 D37 -1.00272 0.00014 0.00000 0.00345 0.00347 -0.99925 D38 0.02241 -0.00008 0.00000 -0.01972 -0.01972 0.00269 D39 -3.09573 -0.00011 0.00000 -0.03165 -0.03166 -3.12738 D40 -3.12369 -0.00003 0.00000 -0.01827 -0.01827 3.14123 D41 0.04137 -0.00007 0.00000 -0.03021 -0.03021 0.01116 D42 3.13701 0.00003 0.00000 -0.00057 -0.00057 3.13644 D43 0.00801 0.00002 0.00000 0.00016 0.00016 0.00816 D44 0.00033 -0.00001 0.00000 -0.00215 -0.00215 -0.00182 D45 -3.12867 -0.00003 0.00000 -0.00142 -0.00142 -3.13010 D46 0.01001 0.00000 0.00000 -0.00721 -0.00721 0.00279 D47 -3.11200 -0.00005 0.00000 -0.00783 -0.00783 -3.11982 D48 3.12586 0.00004 0.00000 0.00587 0.00588 3.13174 D49 0.00385 -0.00001 0.00000 0.00526 0.00526 0.00912 D50 -0.05784 -0.00001 0.00000 -0.00432 -0.00432 -0.06216 D51 1.88290 0.00028 0.00000 -0.00107 -0.00108 1.88182 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.054741 0.001800 NO RMS Displacement 0.016590 0.001200 NO Predicted change in Energy=-1.581779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426840 0.172043 1.227545 2 1 0 -0.892037 0.740935 2.052085 3 6 0 -0.122820 -1.249502 1.567195 4 1 0 -0.378823 -1.614123 2.554368 5 6 0 0.463450 -1.975209 0.601613 6 1 0 0.758508 -3.010806 0.677196 7 6 0 0.680287 -1.242955 -0.706179 8 1 0 1.122731 -1.859020 -1.514436 9 6 0 1.430920 0.055893 -0.422717 10 6 0 0.800962 0.846523 0.664188 11 6 0 1.238872 2.028360 1.105244 12 1 0 0.756838 2.588450 1.892713 13 1 0 2.104244 2.531974 0.698582 14 6 0 2.524114 0.404095 -1.102016 15 1 0 3.069974 1.320927 -0.922407 16 1 0 2.949812 -0.193256 -1.896133 17 16 0 -1.604107 0.076063 -0.234011 18 8 0 -1.718371 1.421042 -0.779553 19 8 0 -0.627629 -0.909852 -1.219747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104496 0.000000 3 C 1.492844 2.188299 0.000000 4 H 2.225569 2.462108 1.083050 0.000000 5 C 2.407301 3.364320 1.342651 2.157095 0.000000 6 H 3.440707 4.323214 2.161256 2.601542 1.079460 7 C 2.639553 3.743800 2.411069 3.448282 1.514442 8 H 3.747646 4.851714 3.379254 4.343939 2.219418 9 C 2.487594 3.462665 2.842167 3.863568 2.471967 10 C 1.509898 2.191723 2.462137 3.319556 2.842534 11 C 2.497091 2.663595 3.579384 4.240823 4.108952 12 H 2.771744 2.481431 3.950904 4.403309 4.751842 13 H 3.500780 3.743994 4.473687 5.176842 4.797531 14 C 3.766806 4.661748 4.106742 5.086196 3.579074 15 H 4.262620 4.988138 4.795744 5.709351 4.470024 16 H 4.614388 5.587570 4.748827 5.736343 3.949188 17 S 1.879180 2.485022 2.682476 3.483261 3.029980 18 O 2.693788 3.027135 3.896770 4.703366 4.266437 19 O 2.683291 3.674220 2.852585 3.847317 2.375457 6 7 8 9 10 6 H 0.000000 7 C 2.246139 0.000000 8 H 2.502502 1.108410 0.000000 9 C 3.326648 1.526698 2.225696 0.000000 10 C 3.857585 2.501677 3.488539 1.484353 0.000000 11 C 5.080076 3.780843 4.689130 2.502434 1.335303 12 H 5.729673 4.630310 5.614493 3.497063 2.132025 13 H 5.703848 4.272131 5.014144 2.800295 2.130839 14 C 4.236096 2.503829 2.693632 1.333329 2.506885 15 H 5.163866 3.511531 3.775489 2.129906 2.809049 16 H 4.400275 2.769224 2.501736 2.130742 3.500563 17 S 3.992619 2.679778 3.580459 3.040955 2.680434 18 O 5.281887 3.585502 4.401218 3.450942 2.959983 19 O 3.151789 1.444076 2.012840 2.409470 2.945325 11 12 13 14 15 11 C 0.000000 12 H 1.079891 0.000000 13 H 1.080681 1.801289 0.000000 14 C 3.026894 4.106467 2.818921 0.000000 15 H 2.822192 3.857734 2.242069 1.082037 0.000000 16 H 4.107452 5.186750 3.856735 1.081049 1.804254 17 S 3.699675 4.050815 4.544568 4.231223 4.885755 18 O 3.559014 3.824985 4.246345 4.374568 4.791521 19 O 4.185988 4.882855 4.794714 3.416694 4.328632 16 17 18 19 16 H 0.000000 17 S 4.855241 0.000000 18 O 5.064054 1.455899 0.000000 19 O 3.710672 1.702120 2.610853 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 -0.458469 0.401035 1.164285 2 1 0 -0.847928 1.136042 1.890920 3 6 0 -0.349281 -0.986485 1.704145 4 1 0 -0.657241 -1.172363 2.725716 5 6 0 0.139962 -1.911078 0.862431 6 1 0 0.293374 -2.955641 1.087342 7 6 0 0.460078 -1.404158 -0.528285 8 1 0 0.820587 -2.180181 -1.232836 9 6 0 1.376168 -0.188717 -0.408745 10 6 0 0.851646 0.822330 0.543077 11 6 0 1.441300 1.986199 0.827244 12 1 0 1.034184 2.709595 1.517982 13 1 0 2.368519 2.309494 0.376005 14 6 0 2.509874 -0.086118 -1.102972 15 1 0 3.172497 0.766863 -1.038484 16 1 0 2.856214 -0.839591 -1.796510 17 16 0 -1.629867 0.257269 -0.298067 18 8 0 -1.560112 1.515827 -1.026632 19 8 0 -0.788638 -0.976899 -1.114386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572332 1.1202332 0.9691411 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 352.8281615806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksout_productopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.003605 -0.003759 0.007853 Ang= 1.08 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) = -0.323588824530E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-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 -0.000005072 0.000010382 0.000010480 2 1 0.000000542 0.000001487 -0.000000189 3 6 -0.000001782 -0.000003351 -0.000000179 4 1 0.000000083 0.000000159 -0.000000346 5 6 -0.000001415 -0.000002150 -0.000000568 6 1 -0.000000297 0.000000219 -0.000000178 7 6 0.000002389 -0.000001160 -0.000002273 8 1 0.000001128 0.000000999 0.000000687 9 6 0.000011020 0.000006162 -0.000004363 10 6 0.000001307 -0.000003447 -0.000002876 11 6 0.000006517 -0.000004141 -0.000000633 12 1 -0.000001010 0.000000457 -0.000000033 13 1 -0.000000017 -0.000000959 -0.000000430 14 6 -0.000004454 0.000002341 0.000003216 15 1 -0.000001098 -0.000000365 0.000000569 16 1 -0.000000280 0.000000004 0.000000115 17 16 -0.000005059 -0.000004743 -0.000001394 18 8 -0.000002931 0.000002340 -0.000000792 19 8 0.000000427 -0.000004235 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011020 RMS 0.000003419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009155 RMS 0.000002512 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= -1.59D-05 DEPred=-1.58D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 5.0454D-01 2.4567D-01 Trust test= 1.01D+00 RLast= 8.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00221 0.00762 0.01019 0.01129 0.01404 Eigenvalues --- 0.01797 0.01973 0.02049 0.02261 0.02884 Eigenvalues --- 0.03538 0.03863 0.04372 0.04502 0.04956 Eigenvalues --- 0.05616 0.05726 0.08007 0.08482 0.08552 Eigenvalues --- 0.08737 0.09514 0.09672 0.09941 0.10478 Eigenvalues --- 0.10650 0.10692 0.13703 0.14372 0.15091 Eigenvalues --- 0.15561 0.16585 0.20001 0.25075 0.25906 Eigenvalues --- 0.26112 0.26825 0.26911 0.27080 0.27922 Eigenvalues --- 0.28079 0.28570 0.30272 0.32592 0.34536 Eigenvalues --- 0.36372 0.43389 0.48642 0.64567 0.77233 Eigenvalues --- 0.78093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.95037072D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01436 -0.01436 Iteration 1 RMS(Cart)= 0.00034153 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R2 2.82107 0.00000 0.00001 0.00001 0.00002 2.82109 R3 2.85329 0.00001 0.00000 0.00000 0.00001 2.85330 R4 3.55114 0.00001 -0.00001 0.00004 0.00002 3.55116 R5 2.04667 0.00000 0.00000 0.00000 0.00000 2.04666 R6 2.53724 0.00000 0.00000 0.00000 0.00000 2.53725 R7 2.03988 0.00000 0.00000 0.00000 0.00000 2.03988 R8 2.86188 0.00000 0.00000 0.00000 0.00001 2.86189 R9 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 R10 2.88504 0.00000 0.00000 0.00000 0.00000 2.88504 R11 2.72891 0.00000 -0.00001 0.00002 0.00001 2.72892 R12 2.80502 0.00000 0.00000 -0.00001 0.00000 2.80502 R13 2.51963 -0.00001 0.00000 -0.00001 -0.00001 2.51962 R14 2.52336 0.00000 -0.00001 0.00001 0.00000 2.52336 R15 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R16 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R17 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 2.75125 0.00000 -0.00001 0.00001 0.00000 2.75125 R20 3.21654 0.00001 0.00000 0.00002 0.00002 3.21656 A1 1.98930 0.00000 0.00001 0.00004 0.00004 1.98934 A2 1.97246 0.00000 0.00000 0.00000 0.00000 1.97246 A3 1.92098 0.00000 -0.00002 0.00002 0.00000 1.92098 A4 1.92267 0.00000 -0.00008 -0.00001 -0.00009 1.92258 A5 1.82958 0.00000 -0.00001 -0.00006 -0.00007 1.82951 A6 1.81528 0.00000 0.00011 0.00001 0.00012 1.81540 A7 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 A8 2.02638 0.00000 -0.00001 0.00001 0.00000 2.02638 A9 2.18553 0.00000 0.00001 0.00000 0.00000 2.18553 A10 2.19881 0.00000 0.00000 -0.00001 -0.00001 2.19880 A11 2.00668 0.00000 0.00000 0.00002 0.00002 2.00670 A12 2.07738 0.00000 0.00000 -0.00001 -0.00001 2.07737 A13 2.00216 0.00000 0.00000 0.00000 0.00000 2.00216 A14 1.89802 0.00000 0.00001 0.00006 0.00007 1.89809 A15 1.86394 0.00000 -0.00002 -0.00003 -0.00005 1.86389 A16 1.99543 0.00000 0.00000 -0.00001 -0.00002 1.99542 A17 1.80329 0.00000 0.00000 0.00002 0.00002 1.80332 A18 1.89136 0.00000 0.00001 -0.00004 -0.00003 1.89132 A19 1.96107 0.00000 0.00001 -0.00002 -0.00001 1.96106 A20 2.13023 0.00001 0.00000 0.00003 0.00003 2.13025 A21 2.19189 0.00000 0.00000 -0.00001 -0.00002 2.19187 A22 1.96100 0.00000 -0.00001 0.00005 0.00003 1.96104 A23 2.13981 0.00000 0.00001 0.00001 0.00001 2.13983 A24 2.18231 -0.00001 0.00001 -0.00005 -0.00005 2.18226 A25 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A26 2.15408 0.00000 0.00000 -0.00001 -0.00001 2.15408 A27 1.97158 0.00000 0.00000 0.00001 0.00001 1.97159 A28 2.15355 0.00000 0.00000 -0.00001 -0.00001 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97304 0.00000 0.00000 0.00001 0.00001 1.97305 A31 1.86860 0.00000 0.00005 -0.00004 0.00002 1.86861 A32 1.69169 0.00000 0.00001 0.00002 0.00002 1.69172 A33 1.94241 0.00000 -0.00005 0.00006 0.00001 1.94242 A34 2.03448 0.00000 -0.00001 0.00000 -0.00002 2.03446 D1 0.01150 0.00000 -0.00002 0.00003 0.00001 0.01152 D2 -3.12379 0.00000 0.00000 0.00003 0.00004 -3.12375 D3 2.24990 0.00000 -0.00009 0.00006 -0.00003 2.24987 D4 -0.88539 0.00000 -0.00006 0.00005 -0.00001 -0.88539 D5 -2.09000 0.00000 0.00000 0.00003 0.00003 -2.08997 D6 1.05789 0.00000 0.00003 0.00003 0.00006 1.05795 D7 3.12013 0.00000 0.00018 0.00008 0.00027 3.12039 D8 -0.03266 0.00000 0.00035 0.00008 0.00043 -0.03223 D9 0.87253 0.00000 0.00024 0.00004 0.00028 0.87281 D10 -2.28026 0.00000 0.00041 0.00004 0.00045 -2.27982 D11 -1.08003 0.00000 0.00023 0.00011 0.00034 -1.07969 D12 2.05036 0.00000 0.00039 0.00011 0.00051 2.05087 D13 1.19470 0.00000 0.00007 -0.00012 -0.00005 1.19465 D14 -3.08433 0.00000 0.00003 -0.00006 -0.00002 -3.08435 D15 -2.94221 0.00000 0.00006 -0.00011 -0.00004 -2.94225 D16 -0.93805 0.00000 0.00003 -0.00004 -0.00001 -0.93807 D17 -0.92304 0.00000 0.00002 -0.00014 -0.00012 -0.92316 D18 1.08112 -0.00001 -0.00002 -0.00007 -0.00009 1.08102 D19 3.13280 0.00000 -0.00003 0.00001 -0.00002 3.13278 D20 -0.03624 0.00000 -0.00004 -0.00001 -0.00006 -0.03630 D21 -0.00202 0.00000 0.00000 0.00001 0.00001 -0.00201 D22 3.11212 0.00000 -0.00002 -0.00002 -0.00003 3.11209 D23 -3.09589 0.00000 0.00001 -0.00002 0.00000 -3.09589 D24 0.92826 0.00000 0.00001 -0.00005 -0.00004 0.92822 D25 -1.10934 0.00000 0.00001 -0.00001 -0.00001 -1.10935 D26 0.02030 0.00000 0.00000 -0.00004 -0.00004 0.02026 D27 -2.23874 0.00000 0.00000 -0.00007 -0.00007 -2.23881 D28 2.00684 0.00000 -0.00001 -0.00004 -0.00005 2.00680 D29 -0.88022 0.00000 0.00017 0.00014 0.00031 -0.87991 D30 2.26431 0.00000 0.00015 0.00026 0.00041 2.26472 D31 3.14021 0.00000 0.00017 0.00010 0.00027 3.14048 D32 0.00155 0.00000 0.00015 0.00022 0.00037 0.00192 D33 1.13976 0.00000 0.00016 0.00011 0.00027 1.14003 D34 -1.99890 0.00000 0.00014 0.00023 0.00037 -1.99853 D35 1.04276 0.00000 0.00006 -0.00003 0.00003 1.04280 D36 -3.12243 0.00000 0.00005 -0.00003 0.00002 -3.12242 D37 -0.99925 0.00000 0.00005 -0.00006 -0.00001 -0.99926 D38 0.00269 0.00000 -0.00028 -0.00013 -0.00041 0.00227 D39 -3.12738 0.00000 -0.00045 -0.00013 -0.00058 -3.12796 D40 3.14123 0.00000 -0.00026 -0.00025 -0.00052 3.14071 D41 0.01116 0.00000 -0.00043 -0.00025 -0.00069 0.01047 D42 3.13644 0.00000 -0.00001 -0.00008 -0.00009 3.13635 D43 0.00816 0.00000 0.00000 -0.00009 -0.00008 0.00808 D44 -0.00182 0.00000 -0.00003 0.00005 0.00002 -0.00180 D45 -3.13010 0.00000 -0.00002 0.00005 0.00003 -3.13007 D46 0.00279 0.00000 -0.00010 -0.00004 -0.00015 0.00265 D47 -3.11982 0.00000 -0.00011 -0.00002 -0.00013 -3.11996 D48 3.13174 0.00000 0.00008 -0.00004 0.00004 3.13178 D49 0.00912 0.00000 0.00008 -0.00002 0.00005 0.00917 D50 -0.06216 0.00000 -0.00006 0.00004 -0.00002 -0.06218 D51 1.88182 0.00000 -0.00002 0.00003 0.00001 1.88183 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000950 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-6.159250D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1045 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4928 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5099 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8792 -DE/DX = 0.0 ! ! R5 R(3,4) 1.083 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3427 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0795 -DE/DX = 0.0 ! ! R8 R(5,7) 1.5144 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1084 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5267 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4441 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4844 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3333 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3353 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0799 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0807 -DE/DX = 0.0 ! ! R17 R(14,15) 1.082 -DE/DX = 0.0 ! ! R18 R(14,16) 1.081 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7021 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.9785 -DE/DX = 0.0 ! ! A2 A(2,1,10) 113.0135 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.0639 -DE/DX = 0.0 ! ! A4 A(3,1,10) 110.1609 -DE/DX = 0.0 ! ! A5 A(3,1,17) 104.8271 -DE/DX = 0.0 ! ! A6 A(10,1,17) 104.0081 -DE/DX = 0.0 ! ! A7 A(1,3,4) 118.6738 -DE/DX = 0.0 ! ! A8 A(1,3,5) 116.1033 -DE/DX = 0.0 ! ! A9 A(4,3,5) 125.2218 -DE/DX = 0.0 ! ! A10 A(3,5,6) 125.9825 -DE/DX = 0.0 ! ! A11 A(3,5,7) 114.9741 -DE/DX = 0.0 ! ! A12 A(6,5,7) 119.0253 -DE/DX = 0.0 ! ! A13 A(5,7,8) 114.7155 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.7485 -DE/DX = 0.0 ! ! A15 A(5,7,19) 106.7959 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.3299 -DE/DX = 0.0 ! ! A17 A(8,7,19) 103.3211 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.3669 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.3609 -DE/DX = 0.0 ! ! A20 A(7,9,14) 122.0529 -DE/DX = 0.0 ! ! A21 A(10,9,14) 125.5859 -DE/DX = 0.0 ! ! A22 A(1,10,9) 112.3572 -DE/DX = 0.0 ! ! A23 A(1,10,11) 122.6022 -DE/DX = 0.0 ! ! A24 A(9,10,11) 125.0372 -DE/DX = 0.0 ! ! A25 A(10,11,12) 123.6088 -DE/DX = 0.0 ! ! A26 A(10,11,13) 123.42 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.9634 -DE/DX = 0.0 ! ! A28 A(9,14,15) 123.3896 -DE/DX = 0.0 ! ! A29 A(9,14,16) 123.5599 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.0467 -DE/DX = 0.0 ! ! A31 A(1,17,18) 107.0629 -DE/DX = 0.0 ! ! A32 A(1,17,19) 96.9269 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2919 -DE/DX = 0.0 ! ! A34 A(7,19,17) 116.567 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.659 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -178.9797 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 128.9097 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -50.729 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) -119.7484 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) 60.6129 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) 178.7702 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) -1.8715 -DE/DX = 0.0 ! ! D9 D(3,1,10,9) 49.9923 -DE/DX = 0.0 ! ! D10 D(3,1,10,11) -130.6494 -DE/DX = 0.0 ! ! D11 D(17,1,10,9) -61.8812 -DE/DX = 0.0 ! ! D12 D(17,1,10,11) 117.4771 -DE/DX = 0.0 ! ! D13 D(2,1,17,18) 68.4515 -DE/DX = 0.0 ! ! D14 D(2,1,17,19) -176.719 -DE/DX = 0.0 ! ! D15 D(3,1,17,18) -168.576 -DE/DX = 0.0 ! ! D16 D(3,1,17,19) -53.7464 -DE/DX = 0.0 ! ! D17 D(10,1,17,18) -52.8862 -DE/DX = 0.0 ! ! D18 D(10,1,17,19) 61.9433 -DE/DX = 0.0 ! ! D19 D(1,3,5,6) 179.4962 -DE/DX = 0.0 ! ! D20 D(1,3,5,7) -2.0767 -DE/DX = 0.0 ! ! D21 D(4,3,5,6) -0.1158 -DE/DX = 0.0 ! ! D22 D(4,3,5,7) 178.3113 -DE/DX = 0.0 ! ! D23 D(3,5,7,8) -177.3815 -DE/DX = 0.0 ! ! D24 D(3,5,7,9) 53.1853 -DE/DX = 0.0 ! ! D25 D(3,5,7,19) -63.5608 -DE/DX = 0.0 ! ! D26 D(6,5,7,8) 1.163 -DE/DX = 0.0 ! ! D27 D(6,5,7,9) -128.2703 -DE/DX = 0.0 ! ! D28 D(6,5,7,19) 114.9837 -DE/DX = 0.0 ! ! D29 D(5,7,9,10) -50.4327 -DE/DX = 0.0 ! ! D30 D(5,7,9,14) 129.7352 -DE/DX = 0.0 ! ! D31 D(8,7,9,10) 179.9209 -DE/DX = 0.0 ! ! D32 D(8,7,9,14) 0.0888 -DE/DX = 0.0 ! ! D33 D(19,7,9,10) 65.3035 -DE/DX = 0.0 ! ! D34 D(19,7,9,14) -114.5287 -DE/DX = 0.0 ! ! D35 D(5,7,19,17) 59.746 -DE/DX = 0.0 ! ! D36 D(8,7,19,17) -178.9023 -DE/DX = 0.0 ! ! D37 D(9,7,19,17) -57.2528 -DE/DX = 0.0 ! ! D38 D(7,9,10,1) 0.154 -DE/DX = 0.0 ! ! D39 D(7,9,10,11) -179.1858 -DE/DX = 0.0 ! ! D40 D(14,9,10,1) 179.979 -DE/DX = 0.0 ! ! D41 D(14,9,10,11) 0.6393 -DE/DX = 0.0 ! ! D42 D(7,9,14,15) 179.7048 -DE/DX = 0.0 ! ! D43 D(7,9,14,16) 0.4677 -DE/DX = 0.0 ! ! D44 D(10,9,14,15) -0.1043 -DE/DX = 0.0 ! ! D45 D(10,9,14,16) -179.3414 -DE/DX = 0.0 ! ! D46 D(1,10,11,12) 0.1601 -DE/DX = 0.0 ! ! D47 D(1,10,11,13) -178.7528 -DE/DX = 0.0 ! ! D48 D(9,10,11,12) 179.4352 -DE/DX = 0.0 ! ! D49 D(9,10,11,13) 0.5224 -DE/DX = 0.0 ! ! D50 D(1,17,19,7) -3.5613 -DE/DX = 0.0 ! ! D51 D(18,17,19,7) 107.8204 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426840 0.172043 1.227545 2 1 0 -0.892037 0.740935 2.052085 3 6 0 -0.122820 -1.249502 1.567195 4 1 0 -0.378823 -1.614123 2.554368 5 6 0 0.463450 -1.975209 0.601613 6 1 0 0.758508 -3.010806 0.677196 7 6 0 0.680287 -1.242955 -0.706179 8 1 0 1.122731 -1.859020 -1.514436 9 6 0 1.430920 0.055893 -0.422717 10 6 0 0.800962 0.846523 0.664188 11 6 0 1.238872 2.028360 1.105244 12 1 0 0.756838 2.588450 1.892713 13 1 0 2.104244 2.531974 0.698582 14 6 0 2.524114 0.404095 -1.102016 15 1 0 3.069974 1.320927 -0.922407 16 1 0 2.949812 -0.193256 -1.896133 17 16 0 -1.604107 0.076063 -0.234011 18 8 0 -1.718371 1.421042 -0.779553 19 8 0 -0.627629 -0.909852 -1.219747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104496 0.000000 3 C 1.492844 2.188299 0.000000 4 H 2.225569 2.462108 1.083050 0.000000 5 C 2.407301 3.364320 1.342651 2.157095 0.000000 6 H 3.440707 4.323214 2.161256 2.601542 1.079460 7 C 2.639553 3.743800 2.411069 3.448282 1.514442 8 H 3.747646 4.851714 3.379254 4.343939 2.219418 9 C 2.487594 3.462665 2.842167 3.863568 2.471967 10 C 1.509898 2.191723 2.462137 3.319556 2.842534 11 C 2.497091 2.663595 3.579384 4.240823 4.108952 12 H 2.771744 2.481431 3.950904 4.403309 4.751842 13 H 3.500780 3.743994 4.473687 5.176842 4.797531 14 C 3.766806 4.661748 4.106742 5.086196 3.579074 15 H 4.262620 4.988138 4.795744 5.709351 4.470024 16 H 4.614388 5.587570 4.748827 5.736343 3.949188 17 S 1.879180 2.485022 2.682476 3.483261 3.029980 18 O 2.693788 3.027135 3.896770 4.703366 4.266437 19 O 2.683291 3.674220 2.852585 3.847317 2.375457 6 7 8 9 10 6 H 0.000000 7 C 2.246139 0.000000 8 H 2.502502 1.108410 0.000000 9 C 3.326648 1.526698 2.225696 0.000000 10 C 3.857585 2.501677 3.488539 1.484353 0.000000 11 C 5.080076 3.780843 4.689130 2.502434 1.335303 12 H 5.729673 4.630310 5.614493 3.497063 2.132025 13 H 5.703848 4.272131 5.014144 2.800295 2.130839 14 C 4.236096 2.503829 2.693632 1.333329 2.506885 15 H 5.163866 3.511531 3.775489 2.129906 2.809049 16 H 4.400275 2.769224 2.501736 2.130742 3.500563 17 S 3.992619 2.679778 3.580459 3.040955 2.680434 18 O 5.281887 3.585502 4.401218 3.450942 2.959983 19 O 3.151789 1.444076 2.012840 2.409470 2.945325 11 12 13 14 15 11 C 0.000000 12 H 1.079891 0.000000 13 H 1.080681 1.801289 0.000000 14 C 3.026894 4.106467 2.818921 0.000000 15 H 2.822192 3.857734 2.242069 1.082037 0.000000 16 H 4.107452 5.186750 3.856735 1.081049 1.804254 17 S 3.699675 4.050815 4.544568 4.231223 4.885755 18 O 3.559014 3.824985 4.246345 4.374568 4.791521 19 O 4.185988 4.882855 4.794714 3.416694 4.328632 16 17 18 19 16 H 0.000000 17 S 4.855241 0.000000 18 O 5.064054 1.455899 0.000000 19 O 3.710672 1.702120 2.610853 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 -0.458469 0.401035 1.164285 2 1 0 -0.847928 1.136042 1.890920 3 6 0 -0.349281 -0.986485 1.704145 4 1 0 -0.657241 -1.172363 2.725716 5 6 0 0.139962 -1.911078 0.862431 6 1 0 0.293374 -2.955641 1.087342 7 6 0 0.460078 -1.404158 -0.528285 8 1 0 0.820587 -2.180181 -1.232836 9 6 0 1.376168 -0.188717 -0.408745 10 6 0 0.851646 0.822330 0.543077 11 6 0 1.441300 1.986199 0.827244 12 1 0 1.034184 2.709595 1.517982 13 1 0 2.368519 2.309494 0.376005 14 6 0 2.509874 -0.086118 -1.102972 15 1 0 3.172497 0.766863 -1.038484 16 1 0 2.856214 -0.839591 -1.796510 17 16 0 -1.629867 0.257269 -0.298067 18 8 0 -1.560112 1.515827 -1.026632 19 8 0 -0.788638 -0.976899 -1.114386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572332 1.1202332 0.9691411 ********************************************************************** 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 -- -1.17310 -1.11267 -1.03892 -1.01203 -0.98349 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78178 -0.71129 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36009 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11654 0.12698 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20695 0.20981 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22385 0.22818 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.414638 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.821081 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.095661 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850331 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250188 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835804 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.843444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851074 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047103 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.912327 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360075 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839187 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837232 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311798 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839296 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843084 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822558 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652732 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572387 Mulliken charges: 1 1 C -0.414638 2 H 0.178919 3 C -0.095661 4 H 0.149669 5 C -0.250188 6 H 0.164196 7 C 0.156556 8 H 0.148926 9 C -0.047103 10 C 0.087673 11 C -0.360075 12 H 0.160813 13 H 0.162768 14 C -0.311798 15 H 0.160704 16 H 0.156916 17 S 1.177442 18 O -0.652732 19 O -0.572387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.235720 3 C 0.054008 5 C -0.085992 7 C 0.305482 9 C -0.047103 10 C 0.087673 11 C -0.036493 14 C 0.005822 17 S 1.177442 18 O -0.652732 19 O -0.572387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7564 Y= -1.5135 Z= 3.5021 Tot= 3.8894 N-N= 3.528281615806D+02 E-N=-6.337282716855D+02 KE=-3.453673444295D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8O2S1|FHT14|13-Feb-201 8|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine|| ooksout_productopt||0,1|C,-0.4268396978,0.172043353,1.2275449261|H,-0. 8920365597,0.7409350792,2.0520847458|C,-0.1228201718,-1.2495024602,1.5 671950269|H,-0.3788231124,-1.6141229715,2.5543683517|C,0.4634504257,-1 .9752089421,0.6016131438|H,0.758507692,-3.0108061037,0.6771956124|C,0. 6802867925,-1.2429553161,-0.7061789225|H,1.1227311222,-1.8590200999,-1 .5144359262|C,1.4309197364,0.0558927944,-0.4227166411|C,0.8009619525,0 .8465229955,0.6641880708|C,1.2388715043,2.0283603399,1.1052440179|H,0. 7568382919,2.5884498644,1.8927132638|H,2.1042444386,2.5319740876,0.698 5815996|C,2.524113597,0.4040945774,-1.102016232|H,3.0699735462,1.32092 72066,-0.9224071495|H,2.9498118789,-0.193256383,-1.8961326075|S,-1.604 1071872,0.0760634911,-0.2340109613|O,-1.7183711352,1.4210422742,-0.779 553184|O,-0.6276291141,-0.9098517869,-1.2197471347||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0323589|RMSD=6.745e-009|RMSF=3.419e-006|Dipole= 0.4066737,-0.7347102,1.2792069|PG=C01 [X(C8H8O2S1)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 16:09:05 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksout_productopt.chk" ------------------ ooksout_productopt ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4268396978,0.172043353,1.2275449261 H,0,-0.8920365597,0.7409350792,2.0520847458 C,0,-0.1228201718,-1.2495024602,1.5671950269 H,0,-0.3788231124,-1.6141229715,2.5543683517 C,0,0.4634504257,-1.9752089421,0.6016131438 H,0,0.758507692,-3.0108061037,0.6771956124 C,0,0.6802867925,-1.2429553161,-0.7061789225 H,0,1.1227311222,-1.8590200999,-1.5144359262 C,0,1.4309197364,0.0558927944,-0.4227166411 C,0,0.8009619525,0.8465229955,0.6641880708 C,0,1.2388715043,2.0283603399,1.1052440179 H,0,0.7568382919,2.5884498644,1.8927132638 H,0,2.1042444386,2.5319740876,0.6985815996 C,0,2.524113597,0.4040945774,-1.102016232 H,0,3.0699735462,1.3209272066,-0.9224071495 H,0,2.9498118789,-0.193256383,-1.8961326075 S,0,-1.6041071872,0.0760634911,-0.2340109613 O,0,-1.7183711352,1.4210422742,-0.779553184 O,0,-0.6276291141,-0.9098517869,-1.2197471347 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1045 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4928 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5099 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.8792 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.083 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3427 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0795 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.5144 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1084 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5267 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4441 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4844 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.3333 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3353 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.082 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.081 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4559 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.7021 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.9785 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 113.0135 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.0639 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 110.1609 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 104.8271 calculate D2E/DX2 analytically ! ! A6 A(10,1,17) 104.0081 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 118.6738 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 116.1033 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 125.2218 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 125.9825 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 114.9741 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 119.0253 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 114.7155 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.7485 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 106.7959 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.3299 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 103.3211 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.3669 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.3609 calculate D2E/DX2 analytically ! ! A20 A(7,9,14) 122.0529 calculate D2E/DX2 analytically ! ! A21 A(10,9,14) 125.5859 calculate D2E/DX2 analytically ! ! A22 A(1,10,9) 112.3572 calculate D2E/DX2 analytically ! ! A23 A(1,10,11) 122.6022 calculate D2E/DX2 analytically ! ! A24 A(9,10,11) 125.0372 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 123.6088 calculate D2E/DX2 analytically ! ! A26 A(10,11,13) 123.42 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 112.9634 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 123.3896 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 123.5599 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.0467 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 107.0629 calculate D2E/DX2 analytically ! ! A32 A(1,17,19) 96.9269 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2919 calculate D2E/DX2 analytically ! ! A34 A(7,19,17) 116.567 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.659 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -178.9797 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 128.9097 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -50.729 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) -119.7484 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) 60.6129 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) 178.7702 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,11) -1.8715 calculate D2E/DX2 analytically ! ! D9 D(3,1,10,9) 49.9923 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,11) -130.6494 calculate D2E/DX2 analytically ! ! D11 D(17,1,10,9) -61.8812 calculate D2E/DX2 analytically ! ! D12 D(17,1,10,11) 117.4771 calculate D2E/DX2 analytically ! ! D13 D(2,1,17,18) 68.4515 calculate D2E/DX2 analytically ! ! D14 D(2,1,17,19) -176.719 calculate D2E/DX2 analytically ! ! D15 D(3,1,17,18) -168.576 calculate D2E/DX2 analytically ! ! D16 D(3,1,17,19) -53.7464 calculate D2E/DX2 analytically ! ! D17 D(10,1,17,18) -52.8862 calculate D2E/DX2 analytically ! ! D18 D(10,1,17,19) 61.9433 calculate D2E/DX2 analytically ! ! D19 D(1,3,5,6) 179.4962 calculate D2E/DX2 analytically ! ! D20 D(1,3,5,7) -2.0767 calculate D2E/DX2 analytically ! ! D21 D(4,3,5,6) -0.1158 calculate D2E/DX2 analytically ! ! D22 D(4,3,5,7) 178.3113 calculate D2E/DX2 analytically ! ! D23 D(3,5,7,8) -177.3815 calculate D2E/DX2 analytically ! ! D24 D(3,5,7,9) 53.1853 calculate D2E/DX2 analytically ! ! D25 D(3,5,7,19) -63.5608 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,8) 1.163 calculate D2E/DX2 analytically ! ! D27 D(6,5,7,9) -128.2703 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,19) 114.9837 calculate D2E/DX2 analytically ! ! D29 D(5,7,9,10) -50.4327 calculate D2E/DX2 analytically ! ! D30 D(5,7,9,14) 129.7352 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,10) 179.9209 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,14) 0.0888 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,10) 65.3035 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,14) -114.5287 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,17) 59.746 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,17) -178.9023 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,17) -57.2528 calculate D2E/DX2 analytically ! ! D38 D(7,9,10,1) 0.154 calculate D2E/DX2 analytically ! ! D39 D(7,9,10,11) -179.1858 calculate D2E/DX2 analytically ! ! D40 D(14,9,10,1) 179.979 calculate D2E/DX2 analytically ! ! D41 D(14,9,10,11) 0.6393 calculate D2E/DX2 analytically ! ! D42 D(7,9,14,15) 179.7048 calculate D2E/DX2 analytically ! ! D43 D(7,9,14,16) 0.4677 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,15) -0.1043 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,16) -179.3414 calculate D2E/DX2 analytically ! ! D46 D(1,10,11,12) 0.1601 calculate D2E/DX2 analytically ! ! D47 D(1,10,11,13) -178.7528 calculate D2E/DX2 analytically ! ! D48 D(9,10,11,12) 179.4352 calculate D2E/DX2 analytically ! ! D49 D(9,10,11,13) 0.5224 calculate D2E/DX2 analytically ! ! D50 D(1,17,19,7) -3.5613 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,7) 107.8204 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426840 0.172043 1.227545 2 1 0 -0.892037 0.740935 2.052085 3 6 0 -0.122820 -1.249502 1.567195 4 1 0 -0.378823 -1.614123 2.554368 5 6 0 0.463450 -1.975209 0.601613 6 1 0 0.758508 -3.010806 0.677196 7 6 0 0.680287 -1.242955 -0.706179 8 1 0 1.122731 -1.859020 -1.514436 9 6 0 1.430920 0.055893 -0.422717 10 6 0 0.800962 0.846523 0.664188 11 6 0 1.238872 2.028360 1.105244 12 1 0 0.756838 2.588450 1.892713 13 1 0 2.104244 2.531974 0.698582 14 6 0 2.524114 0.404095 -1.102016 15 1 0 3.069974 1.320927 -0.922407 16 1 0 2.949812 -0.193256 -1.896133 17 16 0 -1.604107 0.076063 -0.234011 18 8 0 -1.718371 1.421042 -0.779553 19 8 0 -0.627629 -0.909852 -1.219747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104496 0.000000 3 C 1.492844 2.188299 0.000000 4 H 2.225569 2.462108 1.083050 0.000000 5 C 2.407301 3.364320 1.342651 2.157095 0.000000 6 H 3.440707 4.323214 2.161256 2.601542 1.079460 7 C 2.639553 3.743800 2.411069 3.448282 1.514442 8 H 3.747646 4.851714 3.379254 4.343939 2.219418 9 C 2.487594 3.462665 2.842167 3.863568 2.471967 10 C 1.509898 2.191723 2.462137 3.319556 2.842534 11 C 2.497091 2.663595 3.579384 4.240823 4.108952 12 H 2.771744 2.481431 3.950904 4.403309 4.751842 13 H 3.500780 3.743994 4.473687 5.176842 4.797531 14 C 3.766806 4.661748 4.106742 5.086196 3.579074 15 H 4.262620 4.988138 4.795744 5.709351 4.470024 16 H 4.614388 5.587570 4.748827 5.736343 3.949188 17 S 1.879180 2.485022 2.682476 3.483261 3.029980 18 O 2.693788 3.027135 3.896770 4.703366 4.266437 19 O 2.683291 3.674220 2.852585 3.847317 2.375457 6 7 8 9 10 6 H 0.000000 7 C 2.246139 0.000000 8 H 2.502502 1.108410 0.000000 9 C 3.326648 1.526698 2.225696 0.000000 10 C 3.857585 2.501677 3.488539 1.484353 0.000000 11 C 5.080076 3.780843 4.689130 2.502434 1.335303 12 H 5.729673 4.630310 5.614493 3.497063 2.132025 13 H 5.703848 4.272131 5.014144 2.800295 2.130839 14 C 4.236096 2.503829 2.693632 1.333329 2.506885 15 H 5.163866 3.511531 3.775489 2.129906 2.809049 16 H 4.400275 2.769224 2.501736 2.130742 3.500563 17 S 3.992619 2.679778 3.580459 3.040955 2.680434 18 O 5.281887 3.585502 4.401218 3.450942 2.959983 19 O 3.151789 1.444076 2.012840 2.409470 2.945325 11 12 13 14 15 11 C 0.000000 12 H 1.079891 0.000000 13 H 1.080681 1.801289 0.000000 14 C 3.026894 4.106467 2.818921 0.000000 15 H 2.822192 3.857734 2.242069 1.082037 0.000000 16 H 4.107452 5.186750 3.856735 1.081049 1.804254 17 S 3.699675 4.050815 4.544568 4.231223 4.885755 18 O 3.559014 3.824985 4.246345 4.374568 4.791521 19 O 4.185988 4.882855 4.794714 3.416694 4.328632 16 17 18 19 16 H 0.000000 17 S 4.855241 0.000000 18 O 5.064054 1.455899 0.000000 19 O 3.710672 1.702120 2.610853 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 -0.458469 0.401035 1.164285 2 1 0 -0.847928 1.136042 1.890920 3 6 0 -0.349281 -0.986485 1.704145 4 1 0 -0.657241 -1.172363 2.725716 5 6 0 0.139962 -1.911078 0.862431 6 1 0 0.293374 -2.955641 1.087342 7 6 0 0.460078 -1.404158 -0.528285 8 1 0 0.820587 -2.180181 -1.232836 9 6 0 1.376168 -0.188717 -0.408745 10 6 0 0.851646 0.822330 0.543077 11 6 0 1.441300 1.986199 0.827244 12 1 0 1.034184 2.709595 1.517982 13 1 0 2.368519 2.309494 0.376005 14 6 0 2.509874 -0.086118 -1.102972 15 1 0 3.172497 0.766863 -1.038484 16 1 0 2.856214 -0.839591 -1.796510 17 16 0 -1.629867 0.257269 -0.298067 18 8 0 -1.560112 1.515827 -1.026632 19 8 0 -0.788638 -0.976899 -1.114386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572332 1.1202332 0.9691411 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 352.8281615806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\ooksout_productopt.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) = -0.323588824527E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-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=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-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 -- -1.17310 -1.11267 -1.03892 -1.01203 -0.98349 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78178 -0.71129 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36009 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11654 0.12698 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20695 0.20981 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22385 0.22818 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.414638 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.821081 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.095661 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850331 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.250188 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835804 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.843444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851074 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047103 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.912327 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360075 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839187 13 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837232 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311798 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839296 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843084 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822558 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652732 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572387 Mulliken charges: 1 1 C -0.414638 2 H 0.178919 3 C -0.095661 4 H 0.149669 5 C -0.250188 6 H 0.164196 7 C 0.156556 8 H 0.148926 9 C -0.047103 10 C 0.087673 11 C -0.360075 12 H 0.160813 13 H 0.162768 14 C -0.311798 15 H 0.160704 16 H 0.156916 17 S 1.177442 18 O -0.652732 19 O -0.572387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.235720 3 C 0.054008 5 C -0.085992 7 C 0.305482 9 C -0.047103 10 C 0.087673 11 C -0.036493 14 C 0.005822 17 S 1.177442 18 O -0.652732 19 O -0.572387 APT charges: 1 1 C -0.547209 2 H 0.170815 3 C -0.051610 4 H 0.173207 5 C -0.365497 6 H 0.202670 7 C 0.368537 8 H 0.104682 9 C -0.046763 10 C 0.177718 11 C -0.468732 12 H 0.205937 13 H 0.175462 14 C -0.393386 15 H 0.170114 16 H 0.202104 17 S 1.409556 18 O -0.714673 19 O -0.772924 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.376394 3 C 0.121597 5 C -0.162828 7 C 0.473219 9 C -0.046763 10 C 0.177718 11 C -0.087333 14 C -0.021169 17 S 1.409556 18 O -0.714673 19 O -0.772924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7564 Y= -1.5135 Z= 3.5021 Tot= 3.8894 N-N= 3.528281615806D+02 E-N=-6.337282717075D+02 KE=-3.453673444594D+01 Exact polarizability: 89.177 -7.492 110.079 -9.830 12.789 79.801 Approx polarizability: 63.267 -7.829 92.948 -10.003 9.841 63.867 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 --- -1.0571 -0.6544 -0.1137 0.1832 0.4351 0.4789 Low frequencies --- 55.6900 111.1375 177.5363 Diagonal vibrational polarizability: 31.2359069 11.5885122 24.4066836 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 -- 55.6900 111.1375 177.5363 Red. masses -- 4.0860 6.3255 5.3447 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3184 4.3205 4.9810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.02 0.11 -0.09 -0.01 0.01 -0.02 2 1 -0.07 0.04 -0.04 0.03 0.16 -0.14 0.00 -0.04 0.04 3 6 -0.03 0.04 0.04 -0.02 0.13 -0.02 0.16 0.00 -0.04 4 1 -0.06 0.06 0.03 -0.04 0.17 -0.02 0.30 -0.02 0.00 5 6 0.02 0.03 0.08 -0.04 0.09 0.01 0.16 0.04 -0.08 6 1 0.04 0.04 0.11 -0.07 0.09 0.04 0.31 0.06 -0.10 7 6 0.01 -0.02 0.06 0.02 0.03 0.00 -0.08 0.08 -0.13 8 1 0.04 -0.03 0.10 0.03 -0.01 0.04 -0.11 0.14 -0.21 9 6 -0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 0.07 -0.08 10 6 0.01 -0.01 0.06 0.10 0.01 0.00 -0.03 0.05 -0.03 11 6 0.11 -0.10 0.23 0.27 -0.12 0.18 0.05 -0.03 0.13 12 1 0.16 -0.15 0.30 0.33 -0.13 0.22 0.11 -0.10 0.24 13 1 0.16 -0.14 0.30 0.37 -0.24 0.31 0.07 -0.03 0.17 14 6 -0.19 0.16 -0.23 0.09 -0.06 0.02 0.11 -0.06 0.18 15 1 -0.26 0.23 -0.33 0.12 -0.09 0.02 0.21 -0.15 0.36 16 1 -0.24 0.21 -0.30 0.07 -0.08 0.04 0.16 -0.08 0.23 17 16 0.02 0.00 -0.05 -0.05 -0.07 0.00 -0.09 0.04 0.06 18 8 0.12 -0.05 -0.12 -0.41 -0.07 -0.02 0.09 -0.12 -0.21 19 8 -0.02 -0.09 0.05 0.08 0.07 -0.09 -0.22 -0.07 0.09 4 5 6 A A A Frequencies -- 226.4166 293.3129 302.7421 Red. masses -- 7.0806 6.4204 3.2785 Frc consts -- 0.2139 0.3254 0.1770 IR Inten -- 14.5847 5.3013 5.4968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.13 0.00 -0.10 0.00 0.00 0.01 0.01 2 1 -0.17 0.03 -0.20 0.05 -0.16 0.08 -0.05 0.02 -0.03 3 6 0.10 0.08 0.02 0.02 -0.12 -0.01 0.13 0.06 0.07 4 1 0.21 0.15 0.07 -0.03 -0.12 -0.03 0.32 0.10 0.14 5 6 0.22 0.06 0.10 0.20 -0.10 0.07 -0.02 0.05 0.00 6 1 0.46 0.13 0.23 0.40 -0.06 0.11 -0.01 0.05 -0.01 7 6 0.02 -0.04 0.02 0.06 -0.05 0.07 -0.05 0.03 -0.01 8 1 -0.01 -0.07 0.04 -0.07 -0.02 -0.03 -0.01 0.01 0.03 9 6 -0.04 0.00 -0.08 0.10 -0.08 0.04 -0.03 0.03 0.01 10 6 -0.09 0.00 -0.11 0.03 -0.10 0.04 0.00 0.05 0.00 11 6 -0.01 -0.08 0.09 -0.18 -0.01 0.07 -0.13 0.08 0.15 12 1 -0.02 -0.13 0.13 -0.38 -0.08 0.04 -0.28 -0.04 0.20 13 1 0.06 -0.11 0.21 -0.20 0.16 0.16 -0.14 0.24 0.26 14 6 0.04 -0.09 0.04 0.00 -0.12 -0.12 -0.06 -0.22 -0.09 15 1 0.05 -0.10 0.03 0.04 -0.15 -0.26 0.10 -0.35 -0.25 16 1 0.10 -0.15 0.14 -0.14 -0.16 -0.15 -0.27 -0.37 -0.03 17 16 -0.04 -0.02 -0.19 0.02 0.19 -0.03 0.01 -0.05 0.01 18 8 -0.01 0.27 0.31 -0.24 0.09 -0.22 0.07 -0.05 0.01 19 8 -0.07 -0.15 0.07 0.04 0.08 0.17 0.06 0.09 -0.15 7 8 9 A A A Frequencies -- 345.4366 363.7078 392.4455 Red. masses -- 3.5131 6.8686 2.6572 Frc consts -- 0.2470 0.5353 0.2411 IR Inten -- 0.8983 35.0401 2.5089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.06 0.17 0.01 0.06 -0.06 -0.02 0.06 2 1 -0.11 -0.07 0.04 0.03 -0.06 0.04 -0.13 -0.10 0.09 3 6 0.23 0.00 0.13 0.13 -0.02 -0.02 -0.06 -0.08 -0.05 4 1 0.60 0.06 0.26 0.20 -0.02 0.01 -0.18 -0.18 -0.10 5 6 0.02 -0.03 0.05 -0.16 -0.11 -0.10 0.13 0.00 -0.02 6 1 0.13 -0.01 0.07 -0.51 -0.18 -0.21 0.30 0.02 -0.03 7 6 -0.09 -0.06 0.01 -0.05 -0.03 -0.03 0.03 0.08 0.00 8 1 -0.09 -0.07 0.02 0.11 0.05 -0.03 0.09 0.14 -0.04 9 6 -0.09 -0.08 0.07 -0.11 0.06 0.06 -0.05 0.11 0.10 10 6 -0.07 -0.05 0.05 0.11 0.13 0.11 -0.05 0.08 0.13 11 6 0.05 -0.08 -0.09 0.02 0.19 0.07 0.14 0.05 -0.08 12 1 0.19 0.03 -0.14 0.01 0.11 0.15 0.37 0.22 -0.13 13 1 0.06 -0.24 -0.19 -0.06 0.32 0.00 0.13 -0.20 -0.27 14 6 -0.09 0.10 0.10 -0.10 -0.02 0.08 -0.10 -0.12 0.00 15 1 -0.20 0.18 0.20 0.00 -0.10 0.14 0.10 -0.27 -0.14 16 1 0.02 0.21 0.05 -0.17 -0.01 0.03 -0.35 -0.25 0.01 17 16 0.01 0.03 -0.05 0.19 0.01 -0.10 -0.02 -0.02 -0.03 18 8 -0.04 0.02 -0.07 -0.19 0.07 -0.02 0.00 0.00 0.00 19 8 0.04 0.10 -0.13 -0.16 -0.26 0.04 0.02 0.01 0.00 10 11 12 A A A Frequencies -- 445.4448 470.6337 512.2489 Red. masses -- 3.3244 2.9840 3.6141 Frc consts -- 0.3886 0.3894 0.5587 IR Inten -- 12.1946 7.9503 10.0267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.08 -0.01 0.05 0.05 0.04 -0.10 0.14 2 1 0.04 -0.02 0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 3 6 -0.09 -0.03 0.02 -0.12 0.05 0.02 0.00 -0.05 0.21 4 1 -0.24 -0.09 -0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 5 6 0.03 0.03 0.04 0.11 0.17 0.02 -0.09 0.08 0.03 6 1 0.11 0.04 0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 7 6 0.01 -0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 8 1 0.05 -0.09 0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 9 6 -0.15 0.08 -0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 10 6 -0.15 0.05 -0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 11 6 -0.01 -0.07 0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 12 1 0.28 -0.29 0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 13 1 -0.18 0.05 -0.24 -0.09 0.04 -0.03 -0.28 0.13 -0.45 14 6 -0.01 -0.03 0.05 0.00 0.01 0.00 0.14 0.00 -0.07 15 1 -0.12 0.06 -0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 16 1 0.23 -0.23 0.39 -0.19 0.27 -0.36 0.02 0.01 -0.14 17 16 0.13 0.03 0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 18 8 -0.05 -0.01 -0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.02 19 8 0.07 0.00 -0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 13 14 15 A A A Frequencies -- 562.0233 614.5590 618.2638 Red. masses -- 2.7394 1.8407 1.2964 Frc consts -- 0.5098 0.4096 0.2920 IR Inten -- 9.0226 6.2752 5.1146 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.06 -0.07 -0.04 0.10 0.02 -0.02 0.00 -0.04 2 1 0.14 -0.04 -0.08 -0.06 0.10 0.00 0.00 -0.02 -0.02 3 6 -0.06 -0.06 0.00 0.04 0.09 -0.10 0.02 0.00 -0.02 4 1 -0.24 0.02 -0.04 0.12 0.05 -0.08 0.02 0.05 -0.01 5 6 0.07 -0.08 0.11 0.00 0.03 -0.07 -0.02 -0.06 0.02 6 1 0.32 -0.02 0.19 -0.08 0.04 0.01 -0.10 -0.07 0.03 7 6 -0.10 -0.04 0.06 0.06 -0.06 -0.05 0.02 -0.03 0.03 8 1 -0.13 -0.06 0.07 0.01 -0.02 -0.12 0.05 -0.04 0.05 9 6 -0.05 -0.03 -0.02 0.01 -0.07 0.07 -0.05 0.03 -0.04 10 6 0.15 0.05 0.00 0.00 -0.05 0.06 -0.03 0.03 -0.05 11 6 0.06 0.12 0.03 -0.03 -0.03 0.00 0.01 0.00 0.00 12 1 0.16 -0.16 0.39 0.28 -0.29 0.45 0.07 -0.05 0.10 13 1 -0.21 0.48 -0.25 -0.38 0.27 -0.52 -0.02 0.02 -0.04 14 6 -0.03 0.02 0.04 -0.04 -0.01 0.01 -0.01 0.00 0.01 15 1 -0.14 0.11 0.10 -0.09 0.03 -0.05 0.34 -0.32 0.54 16 1 0.12 0.08 0.07 -0.03 -0.01 0.01 -0.34 0.29 -0.47 17 16 -0.07 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.01 0.01 18 8 0.02 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 19 8 -0.02 0.05 -0.09 0.03 0.02 0.07 0.06 0.01 0.03 16 17 18 A A A Frequencies -- 630.4549 698.0042 751.2951 Red. masses -- 6.4465 3.5329 4.7992 Frc consts -- 1.5097 1.0141 1.5960 IR Inten -- 59.7856 47.3883 3.1268 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.06 0.15 0.10 0.28 0.05 0.01 0.15 2 1 0.04 0.06 -0.01 0.30 0.07 0.34 0.16 -0.04 0.23 3 6 -0.02 0.02 -0.05 0.04 0.03 0.00 -0.01 -0.04 0.06 4 1 -0.25 -0.07 -0.13 -0.34 -0.26 -0.16 -0.25 -0.22 -0.05 5 6 0.04 0.00 -0.02 0.06 0.05 -0.03 0.03 0.05 -0.02 6 1 0.07 0.02 0.01 -0.27 -0.01 -0.04 0.13 0.05 -0.06 7 6 -0.07 0.00 0.00 0.09 -0.11 -0.04 -0.04 0.02 -0.01 8 1 -0.47 0.05 -0.25 0.09 -0.15 0.01 -0.08 0.05 -0.06 9 6 -0.09 -0.06 -0.04 -0.10 -0.03 -0.09 0.21 -0.17 0.27 10 6 0.00 0.02 -0.07 0.03 -0.02 -0.01 -0.18 0.17 -0.28 11 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.02 12 1 -0.24 0.05 -0.17 -0.28 0.06 -0.20 0.21 -0.19 0.34 13 1 0.16 -0.04 0.33 0.14 -0.01 0.32 0.03 0.02 0.07 14 6 -0.06 -0.01 0.04 -0.05 -0.03 0.03 0.02 0.01 -0.04 15 1 -0.12 0.03 0.22 -0.07 -0.02 0.18 0.02 0.01 -0.02 16 1 0.05 0.09 -0.01 0.04 0.03 0.02 -0.20 0.22 -0.37 17 16 0.12 -0.15 -0.12 -0.12 0.01 -0.05 0.01 -0.01 -0.02 18 8 0.00 -0.09 0.03 0.01 0.03 -0.02 -0.01 0.00 -0.01 19 8 -0.10 0.37 0.26 0.09 -0.04 -0.03 -0.09 -0.03 -0.07 19 20 21 A A A Frequencies -- 821.3156 837.5903 864.4463 Red. masses -- 2.3189 3.9195 1.8652 Frc consts -- 0.9216 1.6201 0.8212 IR Inten -- 14.0391 3.1106 15.1165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.14 0.03 0.14 0.06 0.09 0.04 0.03 2 1 -0.06 -0.03 0.23 0.04 0.08 0.12 0.33 0.07 0.11 3 6 -0.07 -0.01 -0.07 0.13 0.09 -0.18 -0.05 0.00 -0.06 4 1 0.52 0.03 0.12 -0.42 0.13 -0.32 0.41 0.12 0.10 5 6 -0.09 -0.10 0.00 0.09 -0.20 0.12 -0.07 -0.03 -0.03 6 1 0.51 0.06 0.33 -0.35 -0.25 0.12 0.51 0.08 0.08 7 6 -0.05 -0.10 0.00 -0.08 0.07 0.16 -0.01 0.11 0.05 8 1 -0.12 -0.14 0.01 -0.05 0.12 0.12 0.19 0.18 0.05 9 6 0.06 0.00 -0.09 0.05 0.08 0.00 -0.03 0.06 0.05 10 6 -0.02 0.06 0.05 -0.06 -0.08 0.05 0.02 -0.07 -0.07 11 6 0.02 0.08 0.04 -0.08 -0.10 0.00 0.00 -0.09 -0.05 12 1 0.13 0.20 -0.02 0.02 -0.01 -0.05 -0.27 -0.27 0.00 13 1 0.05 -0.03 -0.01 -0.08 -0.24 -0.14 -0.02 0.13 0.12 14 6 0.12 0.00 -0.08 0.07 0.05 -0.02 -0.05 0.03 0.06 15 1 0.12 0.00 -0.01 0.22 -0.07 -0.18 0.06 -0.06 -0.07 16 1 0.20 0.07 -0.10 -0.09 -0.09 0.03 -0.24 -0.10 0.09 17 16 0.00 -0.01 -0.02 0.02 -0.01 0.00 -0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.11 0.02 -0.12 0.03 -0.03 0.02 22 23 24 A A A Frequencies -- 932.0435 948.8151 966.8567 Red. masses -- 1.7886 1.5847 1.5876 Frc consts -- 0.9155 0.8406 0.8744 IR Inten -- 7.2849 9.8326 3.1996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.03 -0.12 0.02 0.05 0.06 -0.02 -0.01 2 1 -0.12 -0.01 0.05 -0.26 -0.02 -0.01 0.26 0.00 0.09 3 6 -0.01 -0.02 -0.04 -0.03 -0.03 0.01 -0.14 -0.02 -0.05 4 1 0.18 -0.05 0.01 0.12 -0.10 0.05 0.63 0.19 0.23 5 6 0.05 -0.02 0.00 0.06 -0.01 0.03 0.12 0.04 0.05 6 1 -0.13 -0.10 -0.26 -0.30 -0.08 -0.03 -0.53 -0.09 -0.12 7 6 -0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 -0.02 0.00 8 1 0.11 0.15 0.11 -0.09 -0.07 -0.03 -0.05 -0.03 -0.01 9 6 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 0.01 10 6 0.02 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.01 11 6 0.03 0.00 -0.02 0.11 0.00 -0.08 -0.04 0.01 0.03 12 1 -0.11 -0.10 0.02 -0.37 -0.33 0.06 0.14 0.13 -0.02 13 1 0.01 0.18 0.08 0.04 0.52 0.26 -0.01 -0.19 -0.09 14 6 -0.03 -0.12 -0.05 0.02 0.06 0.02 -0.01 0.01 0.01 15 1 -0.41 0.20 0.38 0.21 -0.09 -0.19 0.02 -0.01 -0.03 16 1 0.47 0.26 -0.15 -0.21 -0.13 0.07 -0.06 -0.02 0.01 17 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.02 -0.03 -0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 25 26 27 A A A Frequencies -- 1029.6110 1035.8684 1041.9933 Red. masses -- 1.3841 3.1501 1.4140 Frc consts -- 0.8645 1.9915 0.9046 IR Inten -- 15.0121 67.2160 132.2054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.04 -0.06 0.01 -0.01 0.01 -0.01 2 1 0.05 -0.04 0.06 -0.15 -0.06 -0.09 0.06 -0.03 0.06 3 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 0.00 -0.01 4 1 -0.01 0.00 0.00 0.09 0.04 0.03 -0.02 -0.05 -0.03 5 6 -0.01 0.01 0.00 -0.05 0.00 -0.01 0.01 0.02 -0.01 6 1 0.01 0.01 0.04 0.09 0.11 0.44 -0.01 -0.01 -0.12 7 6 0.03 -0.01 0.01 0.29 -0.08 0.07 -0.06 0.01 0.01 8 1 0.03 0.01 0.00 0.45 0.13 -0.01 -0.09 -0.11 0.11 9 6 0.01 0.00 0.02 -0.03 0.06 -0.01 -0.02 0.01 -0.04 10 6 -0.03 0.03 -0.04 -0.02 0.00 0.02 0.00 0.01 -0.01 11 6 0.09 -0.07 0.12 0.01 -0.02 -0.03 0.02 -0.02 0.04 12 1 -0.34 0.28 -0.50 -0.08 -0.10 0.02 -0.08 0.11 -0.15 13 1 -0.34 0.30 -0.49 0.03 0.05 0.08 -0.10 0.07 -0.16 14 6 -0.03 0.02 -0.04 0.02 -0.10 0.04 0.08 -0.05 0.12 15 1 0.08 -0.08 0.15 -0.32 0.20 -0.06 -0.28 0.27 -0.52 16 1 0.10 -0.07 0.13 0.00 0.26 -0.33 -0.37 0.26 -0.45 17 16 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 19 8 -0.02 0.01 -0.01 -0.20 0.08 -0.08 0.04 -0.01 0.02 28 29 30 A A A Frequencies -- 1060.8914 1073.9943 1091.9048 Red. masses -- 2.0670 2.3469 1.9629 Frc consts -- 1.3707 1.5949 1.3788 IR Inten -- 9.5410 138.9773 118.5233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 -0.02 -0.06 -0.02 0.06 0.06 0.04 2 1 0.05 -0.35 0.27 0.23 -0.34 0.42 -0.45 0.43 -0.64 3 6 0.03 0.04 -0.09 0.01 0.04 0.01 -0.03 -0.04 0.03 4 1 0.08 -0.27 -0.13 -0.16 0.39 0.03 0.11 -0.17 0.04 5 6 -0.01 0.12 -0.10 -0.01 -0.03 0.08 0.01 -0.04 -0.01 6 1 0.00 0.13 -0.01 -0.14 0.02 0.32 0.11 -0.06 -0.20 7 6 -0.01 -0.02 0.15 -0.01 0.01 -0.12 0.03 -0.02 0.02 8 1 -0.02 -0.44 0.60 0.10 0.26 -0.33 0.11 0.02 0.03 9 6 0.00 -0.02 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.01 10 6 0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 -0.03 11 6 0.00 0.01 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.03 12 1 0.02 -0.03 0.04 -0.10 -0.09 0.00 -0.01 0.08 -0.08 13 1 0.03 0.00 0.04 0.00 0.13 0.05 -0.05 -0.06 -0.09 14 6 -0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.01 15 1 0.10 -0.07 0.06 -0.11 0.07 0.01 0.02 -0.01 -0.03 16 1 -0.01 -0.08 0.10 0.10 0.08 -0.08 -0.05 -0.01 -0.01 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 -0.01 0.09 -0.04 18 8 0.00 -0.10 0.05 -0.01 -0.17 0.10 0.00 -0.15 0.09 19 8 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1118.4709 1145.9417 1195.4849 Red. masses -- 1.7408 1.1682 1.4597 Frc consts -- 1.2831 0.9039 1.2292 IR Inten -- 52.2928 3.5678 6.0942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.04 0.00 0.04 2 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.31 0.18 3 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 4 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 5 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 6 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.09 7 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 8 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.70 0.30 0.05 9 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.05 10 6 0.05 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 11 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 12 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 13 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 14 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 15 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.12 -0.06 -0.12 16 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.15 -0.08 0.05 17 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 19 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.01 34 35 36 A A A Frequencies -- 1198.6406 1225.3349 1258.0815 Red. masses -- 1.5008 2.2691 1.8265 Frc consts -- 1.2704 2.0073 1.7032 IR Inten -- 20.4709 13.9154 41.9272 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.19 -0.13 2 1 0.13 0.22 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 3 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 4 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 5 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 6 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.03 -0.02 7 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 8 1 0.61 -0.29 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 9 6 0.03 0.06 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 10 6 -0.04 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 11 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 12 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 13 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 14 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 15 1 -0.03 0.02 0.01 -0.10 0.05 0.05 -0.02 0.01 0.01 16 1 0.14 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 19 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 37 38 39 A A A Frequencies -- 1311.3901 1312.7007 1330.4689 Red. masses -- 2.2511 2.4335 1.1568 Frc consts -- 2.2809 2.4707 1.2065 IR Inten -- 16.3983 0.2953 18.1788 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.13 0.02 -0.09 -0.04 0.08 0.03 0.03 -0.02 2 1 0.09 0.03 -0.06 -0.16 -0.07 0.04 -0.05 -0.07 0.04 3 6 -0.02 0.20 -0.07 0.00 0.04 -0.01 0.00 -0.01 0.01 4 1 0.18 -0.60 -0.12 -0.04 0.10 0.00 0.01 -0.03 0.00 5 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 6 1 0.22 -0.13 -0.58 0.05 -0.05 -0.20 -0.01 0.00 0.00 7 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 -0.02 -0.02 0.01 8 1 0.04 -0.01 -0.03 -0.13 -0.15 0.02 0.06 0.04 -0.02 9 6 0.00 -0.01 0.00 0.06 0.20 0.08 0.04 0.02 -0.01 10 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 -0.04 -0.03 0.01 11 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.02 -0.05 -0.01 12 1 0.08 0.06 -0.03 -0.14 -0.11 0.03 0.39 0.27 -0.10 13 1 0.00 0.16 0.10 0.03 -0.42 -0.26 -0.05 0.43 0.28 14 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.04 0.00 -0.03 15 1 0.02 -0.02 -0.04 -0.37 0.26 0.41 -0.28 0.23 0.33 16 1 0.04 0.02 -0.01 -0.24 -0.17 0.06 -0.38 -0.29 0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8201 1736.9510 1790.8908 Red. masses -- 1.4492 8.5749 9.7416 Frc consts -- 1.5580 15.2425 18.4085 IR Inten -- 40.2000 6.4331 6.4772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.02 -0.03 -0.03 -0.04 -0.03 0.01 2 1 -0.14 -0.11 0.06 -0.03 -0.16 0.17 0.09 0.07 -0.03 3 6 0.00 -0.01 0.01 -0.21 0.44 0.33 0.00 -0.02 0.00 4 1 -0.02 0.04 0.01 -0.06 -0.11 0.29 0.00 0.01 0.01 5 6 0.00 0.00 0.00 0.21 -0.37 -0.40 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.03 -0.30 0.12 0.00 0.01 0.00 7 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.02 0.00 -0.01 8 1 -0.13 -0.10 0.03 -0.02 -0.16 0.15 -0.02 -0.04 -0.01 9 6 -0.01 0.09 0.07 0.00 -0.01 0.00 -0.25 -0.07 0.12 10 6 0.07 -0.06 -0.08 0.00 0.01 0.01 0.29 0.54 0.12 11 6 -0.05 -0.06 0.00 0.00 -0.01 0.00 -0.23 -0.44 -0.11 12 1 0.44 0.30 -0.12 0.00 -0.01 0.00 0.11 -0.18 -0.18 13 1 -0.05 0.32 0.22 0.00 0.01 0.00 -0.23 -0.07 0.12 14 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.21 0.03 -0.13 15 1 0.22 -0.20 -0.27 0.00 0.00 0.00 0.08 0.11 0.01 16 1 0.42 0.33 -0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4475 2705.4851 2720.2273 Red. masses -- 9.9226 1.0676 1.0705 Frc consts -- 19.0143 4.6040 4.6670 IR Inten -- 0.4996 55.5893 39.8931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 2 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 4 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 5 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 7 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 8 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.02 -0.03 -0.03 9 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.08 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 12 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.14 13 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.16 0.06 -0.07 14 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 16 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7153 2729.3844 2757.8752 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7834 4.7989 4.8051 IR Inten -- 78.8863 75.9189 100.4172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 2 1 -0.03 0.06 0.06 0.10 -0.18 -0.18 -0.03 0.06 0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 4 1 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.25 -0.14 0.83 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 0.45 -0.09 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.07 0.06 -0.01 0.02 0.01 0.00 0.01 0.01 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 -0.06 0.02 0.05 0.00 0.00 0.00 12 1 -0.03 0.07 0.06 0.20 -0.45 -0.40 0.00 0.00 0.00 13 1 -0.11 -0.04 0.05 0.60 0.25 -0.27 -0.02 -0.01 0.01 14 6 -0.02 -0.08 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.47 0.54 0.01 0.08 0.09 0.00 0.00 0.00 0.00 16 1 -0.25 0.43 0.43 -0.05 0.08 0.08 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0012 2781.0500 2789.7347 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.5000 169.4949 124.1980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 0.03 0.03 3 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.13 0.07 -0.42 -0.01 0.00 0.03 -0.02 -0.01 0.05 5 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 0.00 6 1 -0.13 0.85 -0.17 0.01 -0.06 0.01 0.01 -0.07 0.01 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.04 0.04 0.01 -0.02 -0.02 0.01 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.02 -0.05 -0.01 12 1 -0.01 0.02 0.02 0.12 -0.22 -0.21 -0.24 0.44 0.42 13 1 0.03 0.01 -0.02 -0.25 -0.09 0.12 0.52 0.18 -0.25 14 6 -0.01 0.00 0.00 -0.05 0.00 0.03 -0.02 0.00 0.02 15 1 0.05 0.06 0.00 0.37 0.48 0.04 0.19 0.24 0.02 16 1 0.02 -0.05 -0.05 0.21 -0.46 -0.42 0.10 -0.22 -0.20 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.720811611.040571862.20676 X 0.99514 0.07502 -0.06380 Y -0.07170 0.99603 0.05275 Z 0.06750 -0.04792 0.99657 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): 1.35723 1.12023 0.96914 Zero-point vibrational energy 353112.4 (Joules/Mol) 84.39588 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.13 159.90 255.43 325.76 422.01 (Kelvin) 435.58 497.01 523.29 564.64 640.89 677.14 737.01 808.63 884.21 889.54 907.08 1004.27 1080.94 1181.69 1205.10 1243.74 1341.00 1365.13 1391.09 1481.38 1490.38 1499.19 1526.38 1545.24 1571.01 1609.23 1648.75 1720.03 1724.57 1762.98 1810.10 1886.80 1888.68 1914.25 1943.53 2499.08 2576.69 2594.76 3892.58 3913.80 3918.81 3926.97 3967.96 3989.73 4001.31 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= 0.099664 Sum of electronic and zero-point Energies= 0.102135 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067305 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.483 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 24.449 Vibration 1 0.596 1.975 4.604 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 1.669 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 0.143834D-45 -45.842139 -105.555427 Total V=0 0.104809D+17 16.020400 36.888333 Vib (Bot) 0.234992D-59 -59.628947 -137.300725 Vib (Bot) 1 0.370987D+01 0.569359 1.310997 Vib (Bot) 2 0.184242D+01 0.265389 0.611081 Vib (Bot) 3 0.113228D+01 0.053953 0.124231 Vib (Bot) 4 0.871248D+00 -0.059858 -0.137828 Vib (Bot) 5 0.650794D+00 -0.186556 -0.429561 Vib (Bot) 6 0.627208D+00 -0.202588 -0.466477 Vib (Bot) 7 0.535680D+00 -0.271094 -0.624218 Vib (Bot) 8 0.502702D+00 -0.298690 -0.687758 Vib (Bot) 9 0.456666D+00 -0.340402 -0.783804 Vib (Bot) 10 0.386400D+00 -0.412963 -0.950883 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026645 Vib (Bot) 12 0.317342D+00 -0.498473 -1.147775 Vib (Bot) 13 0.275996D+00 -0.559098 -1.287370 Vib (Bot) 14 0.239326D+00 -0.621011 -1.429930 Vib (Bot) 15 0.236968D+00 -0.625311 -1.439831 Vib (V=0) 0.171235D+03 2.233592 5.143035 Vib (V=0) 1 0.424341D+01 0.627715 1.445367 Vib (V=0) 2 0.240906D+01 0.381848 0.879237 Vib (V=0) 3 0.173776D+01 0.239990 0.552598 Vib (V=0) 4 0.150453D+01 0.177400 0.408478 Vib (V=0) 5 0.132069D+01 0.120801 0.278155 Vib (V=0) 6 0.130212D+01 0.114650 0.263991 Vib (V=0) 7 0.123277D+01 0.090882 0.209264 Vib (V=0) 8 0.120902D+01 0.082433 0.189810 Vib (V=0) 9 0.117716D+01 0.070835 0.163103 Vib (V=0) 10 0.113191D+01 0.053810 0.123903 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109220D+01 0.038304 0.088198 Vib (V=0) 13 0.107112D+01 0.029837 0.068701 Vib (V=0) 14 0.105433D+01 0.022975 0.052901 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 0.714980D+06 5.854294 13.480010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005073 0.000010382 0.000010481 2 1 0.000000543 0.000001487 -0.000000189 3 6 -0.000001781 -0.000003350 -0.000000179 4 1 0.000000082 0.000000160 -0.000000345 5 6 -0.000001414 -0.000002150 -0.000000569 6 1 -0.000000297 0.000000219 -0.000000178 7 6 0.000002391 -0.000001161 -0.000002272 8 1 0.000001128 0.000000999 0.000000688 9 6 0.000011021 0.000006162 -0.000004362 10 6 0.000001304 -0.000003446 -0.000002878 11 6 0.000006517 -0.000004142 -0.000000632 12 1 -0.000001011 0.000000457 -0.000000034 13 1 -0.000000016 -0.000000959 -0.000000430 14 6 -0.000004454 0.000002341 0.000003216 15 1 -0.000001098 -0.000000365 0.000000569 16 1 -0.000000279 0.000000004 0.000000116 17 16 -0.000005055 -0.000004741 -0.000001401 18 8 -0.000002931 0.000002337 -0.000000790 19 8 0.000000423 -0.000004233 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011021 RMS 0.000003418 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009154 RMS 0.000002512 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 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04941 Eigenvalues --- 0.05621 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08720 0.09495 0.09669 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13702 0.14378 0.15112 Eigenvalues --- 0.15567 0.16564 0.20018 0.25077 0.25909 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28590 0.30253 0.32569 0.34547 Eigenvalues --- 0.36374 0.43389 0.48695 0.64547 0.77297 Eigenvalues --- 0.78144 Angle between quadratic step and forces= 73.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034791 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R2 2.82107 0.00000 0.00000 0.00002 0.00002 2.82109 R3 2.85329 0.00001 0.00000 0.00001 0.00001 2.85330 R4 3.55114 0.00001 0.00000 0.00002 0.00002 3.55116 R5 2.04667 0.00000 0.00000 0.00000 0.00000 2.04666 R6 2.53724 0.00000 0.00000 0.00000 0.00000 2.53725 R7 2.03988 0.00000 0.00000 0.00000 0.00000 2.03988 R8 2.86188 0.00000 0.00000 0.00001 0.00001 2.86189 R9 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 R10 2.88504 0.00000 0.00000 0.00000 0.00000 2.88504 R11 2.72891 0.00000 0.00000 0.00001 0.00001 2.72892 R12 2.80502 0.00000 0.00000 0.00000 0.00000 2.80502 R13 2.51963 -0.00001 0.00000 -0.00001 -0.00001 2.51962 R14 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R15 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R16 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R17 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 2.75125 0.00000 0.00000 0.00000 0.00000 2.75125 R20 3.21654 0.00001 0.00000 0.00002 0.00002 3.21656 A1 1.98930 0.00000 0.00000 0.00004 0.00004 1.98935 A2 1.97246 0.00000 0.00000 0.00000 0.00000 1.97246 A3 1.92098 0.00000 0.00000 0.00000 0.00000 1.92098 A4 1.92267 0.00000 0.00000 -0.00009 -0.00009 1.92258 A5 1.82958 0.00000 0.00000 -0.00007 -0.00007 1.82951 A6 1.81528 0.00000 0.00000 0.00012 0.00012 1.81540 A7 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 A8 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A9 2.18553 0.00000 0.00000 0.00000 0.00000 2.18553 A10 2.19881 0.00000 0.00000 -0.00001 -0.00001 2.19880 A11 2.00668 0.00000 0.00000 0.00002 0.00002 2.00670 A12 2.07738 0.00000 0.00000 -0.00001 -0.00001 2.07737 A13 2.00216 0.00000 0.00000 0.00000 0.00000 2.00216 A14 1.89802 0.00000 0.00000 0.00007 0.00007 1.89809 A15 1.86394 0.00000 0.00000 -0.00005 -0.00005 1.86389 A16 1.99543 0.00000 0.00000 -0.00002 -0.00002 1.99541 A17 1.80329 0.00000 0.00000 0.00002 0.00002 1.80332 A18 1.89136 0.00000 0.00000 -0.00003 -0.00003 1.89132 A19 1.96107 0.00000 0.00000 -0.00001 -0.00001 1.96106 A20 2.13023 0.00001 0.00000 0.00003 0.00003 2.13025 A21 2.19189 0.00000 0.00000 -0.00002 -0.00002 2.19187 A22 1.96100 0.00000 0.00000 0.00004 0.00004 1.96104 A23 2.13981 0.00000 0.00000 0.00001 0.00001 2.13983 A24 2.18231 -0.00001 0.00000 -0.00005 -0.00005 2.18226 A25 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A26 2.15408 0.00000 0.00000 -0.00001 -0.00001 2.15408 A27 1.97158 0.00000 0.00000 0.00001 0.00001 1.97159 A28 2.15355 0.00000 0.00000 -0.00001 -0.00001 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97304 0.00000 0.00000 0.00001 0.00001 1.97305 A31 1.86860 0.00000 0.00000 0.00002 0.00002 1.86861 A32 1.69169 0.00000 0.00000 0.00002 0.00002 1.69172 A33 1.94241 0.00000 0.00000 0.00001 0.00001 1.94242 A34 2.03448 0.00000 0.00000 -0.00002 -0.00002 2.03446 D1 0.01150 0.00000 0.00000 0.00001 0.00001 0.01152 D2 -3.12379 0.00000 0.00000 0.00004 0.00004 -3.12375 D3 2.24990 0.00000 0.00000 -0.00003 -0.00003 2.24987 D4 -0.88539 0.00000 0.00000 -0.00001 -0.00001 -0.88539 D5 -2.09000 0.00000 0.00000 0.00003 0.00003 -2.08997 D6 1.05789 0.00000 0.00000 0.00006 0.00006 1.05795 D7 3.12013 0.00000 0.00000 0.00027 0.00027 3.12040 D8 -0.03266 0.00000 0.00000 0.00044 0.00044 -0.03223 D9 0.87253 0.00000 0.00000 0.00029 0.00029 0.87282 D10 -2.28026 0.00000 0.00000 0.00045 0.00045 -2.27981 D11 -1.08003 0.00000 0.00000 0.00035 0.00035 -1.07968 D12 2.05036 0.00000 0.00000 0.00051 0.00051 2.05088 D13 1.19470 0.00000 0.00000 -0.00006 -0.00006 1.19465 D14 -3.08433 0.00000 0.00000 -0.00002 -0.00002 -3.08435 D15 -2.94221 0.00000 0.00000 -0.00004 -0.00004 -2.94225 D16 -0.93805 0.00000 0.00000 -0.00001 -0.00001 -0.93807 D17 -0.92304 0.00000 0.00000 -0.00013 -0.00013 -0.92316 D18 1.08112 -0.00001 0.00000 -0.00009 -0.00009 1.08102 D19 3.13280 0.00000 0.00000 -0.00002 -0.00002 3.13279 D20 -0.03624 0.00000 0.00000 -0.00006 -0.00006 -0.03630 D21 -0.00202 0.00000 0.00000 0.00001 0.00001 -0.00201 D22 3.11212 0.00000 0.00000 -0.00003 -0.00003 3.11209 D23 -3.09589 0.00000 0.00000 0.00000 0.00000 -3.09590 D24 0.92826 0.00000 0.00000 -0.00004 -0.00004 0.92822 D25 -1.10934 0.00000 0.00000 -0.00001 -0.00001 -1.10935 D26 0.02030 0.00000 0.00000 -0.00004 -0.00004 0.02025 D27 -2.23874 0.00000 0.00000 -0.00008 -0.00008 -2.23882 D28 2.00684 0.00000 0.00000 -0.00005 -0.00005 2.00680 D29 -0.88022 0.00000 0.00000 0.00032 0.00032 -0.87990 D30 2.26431 0.00000 0.00000 0.00042 0.00042 2.26472 D31 3.14021 0.00000 0.00000 0.00028 0.00028 3.14049 D32 0.00155 0.00000 0.00000 0.00038 0.00038 0.00193 D33 1.13976 0.00000 0.00000 0.00028 0.00028 1.14004 D34 -1.99890 0.00000 0.00000 0.00038 0.00038 -1.99852 D35 1.04276 0.00000 0.00000 0.00003 0.00003 1.04280 D36 -3.12243 0.00000 0.00000 0.00002 0.00002 -3.12242 D37 -0.99925 0.00000 0.00000 -0.00001 -0.00001 -0.99926 D38 0.00269 0.00000 0.00000 -0.00042 -0.00042 0.00227 D39 -3.12738 0.00000 0.00000 -0.00059 -0.00059 -3.12797 D40 3.14123 0.00000 0.00000 -0.00053 -0.00053 3.14070 D41 0.01116 0.00000 0.00000 -0.00070 -0.00070 0.01046 D42 3.13644 0.00000 0.00000 -0.00009 -0.00009 3.13635 D43 0.00816 0.00000 0.00000 -0.00009 -0.00009 0.00808 D44 -0.00182 0.00000 0.00000 0.00002 0.00002 -0.00180 D45 -3.13010 0.00000 0.00000 0.00003 0.00003 -3.13007 D46 0.00279 0.00000 0.00000 -0.00015 -0.00015 0.00265 D47 -3.11982 0.00000 0.00000 -0.00014 -0.00014 -3.11996 D48 3.13174 0.00000 0.00000 0.00004 0.00004 3.13177 D49 0.00912 0.00000 0.00000 0.00005 0.00005 0.00917 D50 -0.06216 0.00000 0.00000 -0.00002 -0.00002 -0.06218 D51 1.88182 0.00000 0.00000 0.00001 0.00001 1.88183 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000968 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-6.283028D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1045 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4928 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5099 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8792 -DE/DX = 0.0 ! ! R5 R(3,4) 1.083 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3427 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0795 -DE/DX = 0.0 ! ! R8 R(5,7) 1.5144 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1084 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5267 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4441 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4844 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3333 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3353 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0799 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0807 -DE/DX = 0.0 ! ! R17 R(14,15) 1.082 -DE/DX = 0.0 ! ! R18 R(14,16) 1.081 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7021 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.9785 -DE/DX = 0.0 ! ! A2 A(2,1,10) 113.0135 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.0639 -DE/DX = 0.0 ! ! A4 A(3,1,10) 110.1609 -DE/DX = 0.0 ! ! A5 A(3,1,17) 104.8271 -DE/DX = 0.0 ! ! A6 A(10,1,17) 104.0081 -DE/DX = 0.0 ! ! A7 A(1,3,4) 118.6738 -DE/DX = 0.0 ! ! A8 A(1,3,5) 116.1033 -DE/DX = 0.0 ! ! A9 A(4,3,5) 125.2218 -DE/DX = 0.0 ! ! A10 A(3,5,6) 125.9825 -DE/DX = 0.0 ! ! A11 A(3,5,7) 114.9741 -DE/DX = 0.0 ! ! A12 A(6,5,7) 119.0253 -DE/DX = 0.0 ! ! A13 A(5,7,8) 114.7155 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.7485 -DE/DX = 0.0 ! ! A15 A(5,7,19) 106.7959 -DE/DX = 0.0 ! ! A16 A(8,7,9) 114.3299 -DE/DX = 0.0 ! ! A17 A(8,7,19) 103.3211 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.3669 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.3609 -DE/DX = 0.0 ! ! A20 A(7,9,14) 122.0529 -DE/DX = 0.0 ! ! A21 A(10,9,14) 125.5859 -DE/DX = 0.0 ! ! A22 A(1,10,9) 112.3572 -DE/DX = 0.0 ! ! A23 A(1,10,11) 122.6022 -DE/DX = 0.0 ! ! A24 A(9,10,11) 125.0372 -DE/DX = 0.0 ! ! A25 A(10,11,12) 123.6088 -DE/DX = 0.0 ! ! A26 A(10,11,13) 123.42 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.9634 -DE/DX = 0.0 ! ! A28 A(9,14,15) 123.3896 -DE/DX = 0.0 ! ! A29 A(9,14,16) 123.5599 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.0467 -DE/DX = 0.0 ! ! A31 A(1,17,18) 107.0629 -DE/DX = 0.0 ! ! A32 A(1,17,19) 96.9269 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2919 -DE/DX = 0.0 ! ! A34 A(7,19,17) 116.567 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.659 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -178.9797 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 128.9097 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -50.729 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) -119.7484 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) 60.6129 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) 178.7702 -DE/DX = 0.0 ! ! D8 D(2,1,10,11) -1.8715 -DE/DX = 0.0 ! ! D9 D(3,1,10,9) 49.9923 -DE/DX = 0.0 ! ! D10 D(3,1,10,11) -130.6494 -DE/DX = 0.0 ! ! D11 D(17,1,10,9) -61.8812 -DE/DX = 0.0 ! ! D12 D(17,1,10,11) 117.4771 -DE/DX = 0.0 ! ! D13 D(2,1,17,18) 68.4515 -DE/DX = 0.0 ! ! D14 D(2,1,17,19) -176.719 -DE/DX = 0.0 ! ! D15 D(3,1,17,18) -168.576 -DE/DX = 0.0 ! ! D16 D(3,1,17,19) -53.7464 -DE/DX = 0.0 ! ! D17 D(10,1,17,18) -52.8862 -DE/DX = 0.0 ! ! D18 D(10,1,17,19) 61.9433 -DE/DX = 0.0 ! ! D19 D(1,3,5,6) 179.4962 -DE/DX = 0.0 ! ! D20 D(1,3,5,7) -2.0767 -DE/DX = 0.0 ! ! D21 D(4,3,5,6) -0.1158 -DE/DX = 0.0 ! ! D22 D(4,3,5,7) 178.3113 -DE/DX = 0.0 ! ! D23 D(3,5,7,8) -177.3815 -DE/DX = 0.0 ! ! D24 D(3,5,7,9) 53.1853 -DE/DX = 0.0 ! ! D25 D(3,5,7,19) -63.5608 -DE/DX = 0.0 ! ! D26 D(6,5,7,8) 1.163 -DE/DX = 0.0 ! ! D27 D(6,5,7,9) -128.2703 -DE/DX = 0.0 ! ! D28 D(6,5,7,19) 114.9837 -DE/DX = 0.0 ! ! D29 D(5,7,9,10) -50.4327 -DE/DX = 0.0 ! ! D30 D(5,7,9,14) 129.7352 -DE/DX = 0.0 ! ! D31 D(8,7,9,10) 179.9209 -DE/DX = 0.0 ! ! D32 D(8,7,9,14) 0.0888 -DE/DX = 0.0 ! ! D33 D(19,7,9,10) 65.3035 -DE/DX = 0.0 ! ! D34 D(19,7,9,14) -114.5287 -DE/DX = 0.0 ! ! D35 D(5,7,19,17) 59.746 -DE/DX = 0.0 ! ! D36 D(8,7,19,17) -178.9023 -DE/DX = 0.0 ! ! D37 D(9,7,19,17) -57.2528 -DE/DX = 0.0 ! ! D38 D(7,9,10,1) 0.154 -DE/DX = 0.0 ! ! D39 D(7,9,10,11) -179.1858 -DE/DX = 0.0 ! ! D40 D(14,9,10,1) 179.979 -DE/DX = 0.0 ! ! D41 D(14,9,10,11) 0.6393 -DE/DX = 0.0 ! ! D42 D(7,9,14,15) 179.7048 -DE/DX = 0.0 ! ! D43 D(7,9,14,16) 0.4677 -DE/DX = 0.0 ! ! D44 D(10,9,14,15) -0.1043 -DE/DX = 0.0 ! ! D45 D(10,9,14,16) -179.3414 -DE/DX = 0.0 ! ! D46 D(1,10,11,12) 0.1601 -DE/DX = 0.0 ! ! D47 D(1,10,11,13) -178.7528 -DE/DX = 0.0 ! ! D48 D(9,10,11,12) 179.4352 -DE/DX = 0.0 ! ! D49 D(9,10,11,13) 0.5224 -DE/DX = 0.0 ! ! D50 D(1,17,19,7) -3.5613 -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 Tue Feb 13 16:09:10 2018.