Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3504. 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 14-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xyl ylene-SO2_frozen_TS_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------ WLT_tutorial_method 3_xylylene-SO2_frozen_TS_opt ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.62756 -1.07489 1.08275 C -0.59011 -0.61892 0.63553 C -0.87439 0.80359 0.51814 C 0.07502 1.74056 0.85494 H -1.36705 -2.61412 0.21153 H 0.87487 -2.12845 1.08337 C -1.58333 -1.55134 0.11157 C -2.11507 1.20862 -0.12805 H 0.88125 1.55621 1.55625 C -3.0111 0.29774 -0.58056 C -2.73601 -1.11644 -0.45343 H -2.29979 2.27928 -0.22273 H -3.94701 0.59647 -1.047 H -3.48522 -1.81441 -0.82756 S 1.98393 -0.16745 -0.6082 O 1.44587 1.18746 -0.54267 O 3.25704 -0.63639 -0.16005 H -0.02196 2.78245 0.57115 H 1.24336 -0.52034 1.78252 Add virtual bond connecting atoms O16 and C4 Dist= 3.84D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.375 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0822 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0846 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4554 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4596 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3758 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4563 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(4,16) 2.0343 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0842 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3554 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3555 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4463 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0875 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4593 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4288 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.6955 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 122.8943 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 111.5692 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5563 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4997 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.5496 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.739 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.2964 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.4722 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.7549 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 96.4118 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 121.916 calculate D2E/DX2 analytically ! ! A13 A(9,4,16) 84.0926 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 113.5261 calculate D2E/DX2 analytically ! ! A15 A(16,4,18) 98.1473 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 117.0825 calculate D2E/DX2 analytically ! ! A17 A(2,7,11) 121.5594 calculate D2E/DX2 analytically ! ! A18 A(5,7,11) 121.3478 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 121.627 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 117.1196 calculate D2E/DX2 analytically ! ! A21 A(10,8,12) 121.2496 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 120.1328 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.8348 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 118.0323 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.8067 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.4734 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 117.7198 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.2543 calculate D2E/DX2 analytically ! ! A29 A(4,16,15) 122.1234 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -174.1603 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -1.547 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 29.7814 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) -157.6053 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.0391 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 171.9484 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) -172.8617 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -0.8742 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) 7.6388 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) -173.5137 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -179.459 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) -0.6115 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -25.0164 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) 62.1483 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) 165.917 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 163.1705 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,16) -109.6648 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,18) -5.8962 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) 1.8411 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) -178.8639 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) 173.8508 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) -6.8542 calculate D2E/DX2 analytically ! ! D23 D(3,4,16,15) -57.8168 calculate D2E/DX2 analytically ! ! D24 D(9,4,16,15) 65.5842 calculate D2E/DX2 analytically ! ! D25 D(18,4,16,15) 178.5746 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,10) 1.2169 calculate D2E/DX2 analytically ! ! D27 D(2,7,11,14) -178.8458 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,10) -179.9847 calculate D2E/DX2 analytically ! ! D29 D(5,7,11,14) -0.0474 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,11) -1.2923 calculate D2E/DX2 analytically ! ! D31 D(3,8,10,13) 178.8467 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,11) 179.4417 calculate D2E/DX2 analytically ! ! D33 D(12,8,10,13) -0.4194 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,7) -0.2614 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,14) 179.799 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,7) 179.6049 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,14) -0.3347 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,4) -102.5879 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627556 -1.074887 1.082749 2 6 0 -0.590113 -0.618923 0.635533 3 6 0 -0.874394 0.803592 0.518142 4 6 0 0.075016 1.740560 0.854943 5 1 0 -1.367053 -2.614115 0.211531 6 1 0 0.874873 -2.128445 1.083371 7 6 0 -1.583331 -1.551336 0.111569 8 6 0 -2.115067 1.208622 -0.128052 9 1 0 0.881246 1.556209 1.556250 10 6 0 -3.011097 0.297744 -0.580556 11 6 0 -2.736012 -1.116442 -0.453428 12 1 0 -2.299789 2.279282 -0.222727 13 1 0 -3.947011 0.596474 -1.047002 14 1 0 -3.485224 -1.814409 -0.827563 15 16 0 1.983929 -0.167453 -0.608202 16 8 0 1.445872 1.187457 -0.542668 17 8 0 3.257044 -0.636386 -0.160045 18 1 0 -0.021956 2.782446 0.571152 19 1 0 1.243364 -0.520341 1.782518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374999 0.000000 3 C 2.470489 1.455385 0.000000 4 C 2.878183 2.461239 1.375763 0.000000 5 H 2.665841 2.182706 3.466619 4.632142 0.000000 6 H 1.082197 2.150674 3.460673 3.957417 2.454020 7 C 2.461344 1.459594 2.492705 3.760226 1.089159 8 C 3.768612 2.499693 1.456326 2.458801 3.910008 9 H 2.685373 2.782771 2.174022 1.084354 4.924908 10 C 4.229716 2.860125 2.455304 3.696819 3.436452 11 C 3.697994 2.457284 2.845365 4.216180 2.135239 12 H 4.639404 3.472635 2.181353 2.662948 5.000391 13 H 5.315633 3.946755 3.454497 4.593803 4.306735 14 H 4.594687 3.457095 3.934626 5.305086 2.491163 15 S 2.350000 2.894200 3.222047 3.070058 4.229326 16 O 2.903416 2.965873 2.579981 2.034327 4.788874 17 O 2.941263 3.928596 4.427443 4.099436 5.042991 18 H 3.944948 3.449095 2.155301 1.084190 5.573283 19 H 1.084628 2.164932 2.799347 2.708709 3.696778 6 7 8 9 10 6 H 0.000000 7 C 2.705591 0.000000 8 C 4.641476 2.820909 0.000000 9 H 3.714880 4.221147 3.454791 0.000000 10 C 4.873993 2.436524 1.355481 4.615193 0.000000 11 C 4.052702 1.355370 2.428449 4.926096 1.446290 12 H 5.586808 3.911355 1.090595 3.715720 2.135531 13 H 5.934159 3.397405 2.138975 5.568669 1.087541 14 H 4.770821 2.137375 3.391956 6.009134 2.178761 15 S 2.817253 3.893398 4.350390 2.978552 5.016718 16 O 3.737011 4.135829 3.585058 2.204595 4.545063 17 O 3.073607 4.933573 5.680198 3.660267 6.351301 18 H 5.018319 4.629338 2.710521 1.813794 4.054028 19 H 1.791812 3.441689 4.233043 2.119997 4.934959 11 12 13 14 15 11 C 0.000000 12 H 3.431393 0.000000 13 H 2.180122 2.494917 0.000000 14 H 1.090162 4.304578 2.464499 0.000000 15 S 4.816885 4.948267 5.996014 5.715962 0.000000 16 O 4.775361 3.914642 5.448560 5.779972 1.459308 17 O 6.019406 6.275623 7.362408 6.876881 1.428833 18 H 4.859752 2.464131 4.775244 5.922981 3.757174 19 H 4.603284 4.940934 6.016099 5.553979 2.527550 16 17 18 19 16 O 0.000000 17 O 2.598682 0.000000 18 H 2.437028 4.793214 0.000000 19 H 2.892071 2.800344 3.738562 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 0.627556 -1.074887 1.082749 2 6 0 -0.590113 -0.618923 0.635533 3 6 0 -0.874394 0.803592 0.518142 4 6 0 0.075016 1.740560 0.854943 5 1 0 -1.367053 -2.614115 0.211531 6 1 0 0.874873 -2.128445 1.083371 7 6 0 -1.583331 -1.551336 0.111569 8 6 0 -2.115067 1.208622 -0.128052 9 1 0 0.881246 1.556209 1.556250 10 6 0 -3.011097 0.297744 -0.580556 11 6 0 -2.736012 -1.116442 -0.453428 12 1 0 -2.299789 2.279282 -0.222727 13 1 0 -3.947011 0.596474 -1.047002 14 1 0 -3.485224 -1.814409 -0.827563 15 16 0 1.983929 -0.167453 -0.608202 16 8 0 1.445872 1.187457 -0.542668 17 8 0 3.257044 -0.636386 -0.160045 18 1 0 -0.021956 2.782446 0.571152 19 1 0 1.243364 -0.520341 1.782518 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0273157 0.6912662 0.5921832 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5526833258 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) = -0.381673218146E-02 A.U. after 22 cycles NFock= 21 Conv=0.93D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.63D-03 Max=7.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.06D-05 Max=7.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.10D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.67D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.49D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.71D-09 Max=5.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16795 -1.10172 -1.07933 -1.01775 -0.99159 Alpha occ. eigenvalues -- -0.90502 -0.84913 -0.77608 -0.74950 -0.71692 Alpha occ. eigenvalues -- -0.63656 -0.61318 -0.59290 -0.56375 -0.54585 Alpha occ. eigenvalues -- -0.54024 -0.53087 -0.51789 -0.51351 -0.49686 Alpha occ. eigenvalues -- -0.48101 -0.45787 -0.44541 -0.43636 -0.42787 Alpha occ. eigenvalues -- -0.40043 -0.37863 -0.34410 -0.31155 Alpha virt. eigenvalues -- -0.03791 -0.01482 0.02200 0.03041 0.04122 Alpha virt. eigenvalues -- 0.08850 0.09988 0.13959 0.14081 0.15761 Alpha virt. eigenvalues -- 0.16639 0.17936 0.18486 0.18978 0.20319 Alpha virt. eigenvalues -- 0.20510 0.20883 0.21034 0.21279 0.22001 Alpha virt. eigenvalues -- 0.22193 0.22333 0.23561 0.27566 0.28517 Alpha virt. eigenvalues -- 0.29112 0.29645 0.32761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.551639 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.789982 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.157551 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.069041 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839335 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823543 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.262561 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.064648 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854330 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.225175 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.052747 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857624 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845452 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859176 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801591 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.637384 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633836 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852871 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821512 Mulliken charges: 1 1 C -0.551639 2 C 0.210018 3 C -0.157551 4 C -0.069041 5 H 0.160665 6 H 0.176457 7 C -0.262561 8 C -0.064648 9 H 0.145670 10 C -0.225175 11 C -0.052747 12 H 0.142376 13 H 0.154548 14 H 0.140824 15 S 1.198409 16 O -0.637384 17 O -0.633836 18 H 0.147129 19 H 0.178488 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.196694 2 C 0.210018 3 C -0.157551 4 C 0.223757 7 C -0.101897 8 C 0.077727 10 C -0.070627 11 C 0.088077 15 S 1.198409 16 O -0.637384 17 O -0.633836 APT charges: 1 1 C -0.551639 2 C 0.210018 3 C -0.157551 4 C -0.069041 5 H 0.160665 6 H 0.176457 7 C -0.262561 8 C -0.064648 9 H 0.145670 10 C -0.225175 11 C -0.052747 12 H 0.142376 13 H 0.154548 14 H 0.140824 15 S 1.198409 16 O -0.637384 17 O -0.633836 18 H 0.147129 19 H 0.178488 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.196694 2 C 0.210018 3 C -0.157551 4 C 0.223757 7 C -0.101897 8 C 0.077727 10 C -0.070627 11 C 0.088077 15 S 1.198409 16 O -0.637384 17 O -0.633836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7730 Y= 0.6275 Z= -0.4083 Tot= 2.8723 N-N= 3.375526833258D+02 E-N=-6.036268290817D+02 KE=-3.430652057120D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.371 -15.104 106.962 17.095 -1.823 38.557 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 0.001660557 0.001142786 -0.002129170 2 6 0.000015871 -0.000021896 0.000013921 3 6 0.000026672 0.000109635 -0.000000288 4 6 0.001581882 -0.000736995 -0.001692275 5 1 0.000009857 0.000009550 -0.000002034 6 1 0.000011116 0.000002874 -0.000002426 7 6 -0.000004094 -0.000006726 -0.000001142 8 6 -0.000005441 -0.000017852 0.000012686 9 1 -0.000005892 0.000003649 0.000007369 10 6 0.000007368 0.000018668 0.000002434 11 6 0.000007143 -0.000015473 0.000013910 12 1 0.000015233 0.000000911 0.000000938 13 1 -0.000008068 -0.000006585 -0.000000836 14 1 -0.000005474 0.000004172 -0.000008251 15 16 -0.001644029 -0.001167269 0.002137595 16 8 -0.001625529 0.000669071 0.001648299 17 8 -0.000033735 0.000009763 -0.000017268 18 1 -0.000006482 -0.000000912 0.000010458 19 1 0.000003046 0.000002631 0.000006081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002137595 RMS 0.000712857 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008020145 RMS 0.001663105 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07371 0.00681 0.00818 0.00892 0.01115 Eigenvalues --- 0.01668 0.01982 0.02282 0.02290 0.02455 Eigenvalues --- 0.02563 0.02793 0.03045 0.03302 0.04518 Eigenvalues --- 0.04866 0.06395 0.07221 0.07967 0.08575 Eigenvalues --- 0.10285 0.10783 0.10945 0.11142 0.11255 Eigenvalues --- 0.11578 0.14349 0.14842 0.15042 0.16489 Eigenvalues --- 0.20749 0.24939 0.25967 0.26245 0.26414 Eigenvalues --- 0.26771 0.27400 0.27538 0.28045 0.28160 Eigenvalues --- 0.30231 0.40622 0.41841 0.42961 0.45790 Eigenvalues --- 0.49687 0.63682 0.63770 0.66697 0.70920 Eigenvalues --- 0.95221 Eigenvectors required to have negative eigenvalues: R9 D3 D4 R18 D13 1 -0.73201 0.30755 0.26393 0.20233 -0.18789 A28 R1 D16 R6 R4 1 -0.16105 0.15458 -0.14760 0.13491 -0.13056 RFO step: Lambda0=5.561630845D-04 Lambda=-4.00859716D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01466828 RMS(Int)= 0.00012944 Iteration 2 RMS(Cart)= 0.00015446 RMS(Int)= 0.00005070 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59837 0.00041 0.00000 -0.00538 -0.00538 2.59299 R2 2.04506 0.00000 0.00000 0.00081 0.00081 2.04586 R3 2.04965 0.00001 0.00000 0.00099 0.00099 2.05063 R4 2.75028 -0.00130 0.00000 0.00699 0.00699 2.75727 R5 2.75823 -0.00014 0.00000 0.00268 0.00268 2.76091 R6 2.59981 -0.00152 0.00000 -0.00949 -0.00949 2.59032 R7 2.75206 -0.00023 0.00000 0.00439 0.00439 2.75645 R8 2.04913 0.00000 0.00000 -0.00086 -0.00086 2.04827 R9 3.84432 -0.00468 0.00000 0.07485 0.07485 3.91917 R10 2.04882 0.00000 0.00000 -0.00081 -0.00081 2.04801 R11 2.05821 -0.00001 0.00000 0.00018 0.00018 2.05839 R12 2.56128 0.00021 0.00000 -0.00200 -0.00200 2.55928 R13 2.56149 0.00015 0.00000 -0.00239 -0.00239 2.55910 R14 2.06093 0.00000 0.00000 0.00008 0.00008 2.06101 R15 2.73309 0.00038 0.00000 0.00307 0.00307 2.73616 R16 2.05516 0.00001 0.00000 0.00023 0.00023 2.05539 R17 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R18 2.75769 0.00036 0.00000 -0.00969 -0.00969 2.74800 R19 2.70010 -0.00004 0.00000 -0.00145 -0.00145 2.69866 A1 2.12399 0.00001 0.00000 0.00202 0.00200 2.12599 A2 2.14491 -0.00001 0.00000 0.00132 0.00130 2.14621 A3 1.94725 -0.00001 0.00000 0.00048 0.00046 1.94771 A4 2.12156 -0.00177 0.00000 0.00094 0.00093 2.12249 A5 2.10312 0.00146 0.00000 -0.00020 -0.00020 2.10292 A6 2.05163 0.00021 0.00000 -0.00061 -0.00061 2.05102 A7 2.10729 -0.00387 0.00000 0.00283 0.00283 2.11012 A8 2.06466 0.00069 0.00000 -0.00230 -0.00230 2.06236 A9 2.10264 0.00309 0.00000 0.00009 0.00008 2.10272 A10 2.15993 -0.00040 0.00000 0.00447 0.00417 2.16410 A11 1.68270 -0.00629 0.00000 -0.01031 -0.01025 1.67245 A12 2.12784 0.00085 0.00000 0.00332 0.00322 2.13106 A13 1.46769 0.00012 0.00000 -0.03135 -0.03130 1.43639 A14 1.98140 -0.00014 0.00000 -0.00280 -0.00285 1.97855 A15 1.71299 0.00491 0.00000 0.01398 0.01399 1.72699 A16 2.04348 0.00019 0.00000 -0.00134 -0.00134 2.04214 A17 2.12161 -0.00041 0.00000 0.00086 0.00086 2.12247 A18 2.11792 0.00023 0.00000 0.00049 0.00049 2.11841 A19 2.12279 -0.00058 0.00000 0.00104 0.00104 2.12383 A20 2.04412 0.00027 0.00000 -0.00204 -0.00204 2.04209 A21 2.11620 0.00030 0.00000 0.00101 0.00101 2.11721 A22 2.09671 0.00001 0.00000 0.00079 0.00079 2.09750 A23 2.12642 0.00001 0.00000 0.00074 0.00074 2.12716 A24 2.06005 -0.00001 0.00000 -0.00154 -0.00153 2.05852 A25 2.10847 0.00006 0.00000 0.00028 0.00028 2.10875 A26 2.12011 -0.00002 0.00000 0.00094 0.00094 2.12106 A27 2.05460 -0.00004 0.00000 -0.00122 -0.00122 2.05338 A28 2.23846 0.00001 0.00000 0.00738 0.00738 2.24584 A29 2.13146 -0.00802 0.00000 -0.00298 -0.00298 2.12847 D1 -3.03967 0.00049 0.00000 -0.00816 -0.00815 -3.04782 D2 -0.02700 -0.00048 0.00000 -0.00696 -0.00696 -0.03396 D3 0.51978 0.00049 0.00000 -0.01965 -0.01965 0.50013 D4 -2.75073 -0.00049 0.00000 -0.01845 -0.01845 -2.76918 D5 -0.00068 -0.00105 0.00000 -0.00292 -0.00292 -0.00360 D6 3.00107 -0.00159 0.00000 0.00211 0.00210 3.00317 D7 -3.01701 -0.00020 0.00000 -0.00411 -0.00411 -3.02111 D8 -0.01526 -0.00073 0.00000 0.00092 0.00092 -0.01434 D9 0.13332 0.00098 0.00000 -0.00115 -0.00115 0.13217 D10 -3.02839 0.00126 0.00000 -0.00067 -0.00067 -3.02905 D11 -3.13215 -0.00011 0.00000 0.00011 0.00011 -3.13204 D12 -0.01067 0.00017 0.00000 0.00059 0.00059 -0.01008 D13 -0.43662 -0.00032 0.00000 0.03814 0.03817 -0.39845 D14 1.08469 -0.00438 0.00000 -0.00614 -0.00616 1.07854 D15 2.89580 -0.00242 0.00000 0.00475 0.00474 2.90054 D16 2.84786 0.00044 0.00000 0.03319 0.03321 2.88107 D17 -1.91401 -0.00362 0.00000 -0.01109 -0.01111 -1.92513 D18 -0.10291 -0.00166 0.00000 -0.00020 -0.00022 -0.10312 D19 0.03213 0.00083 0.00000 -0.00216 -0.00215 0.02998 D20 -3.12176 0.00055 0.00000 -0.00118 -0.00118 -3.12295 D21 3.03427 -0.00028 0.00000 0.00309 0.00308 3.03735 D22 -0.11963 -0.00056 0.00000 0.00406 0.00405 -0.11558 D23 -1.00909 0.00036 0.00000 0.01450 0.01429 -0.99480 D24 1.14466 0.00028 0.00000 0.01743 0.01769 1.16235 D25 3.11671 -0.00010 0.00000 0.01038 0.01033 3.12705 D26 0.02124 0.00032 0.00000 -0.00093 -0.00093 0.02031 D27 -3.12145 -0.00006 0.00000 -0.00076 -0.00076 -3.12221 D28 -3.14132 0.00061 0.00000 -0.00044 -0.00044 3.14142 D29 -0.00083 0.00023 0.00000 -0.00027 -0.00027 -0.00110 D30 -0.02256 -0.00034 0.00000 0.00182 0.00182 -0.02073 D31 3.12146 -0.00027 0.00000 0.00148 0.00148 3.12294 D32 3.13185 -0.00004 0.00000 0.00083 0.00083 3.13268 D33 -0.00732 0.00002 0.00000 0.00049 0.00049 -0.00683 D34 -0.00456 -0.00024 0.00000 -0.00029 -0.00029 -0.00486 D35 3.13809 0.00012 0.00000 -0.00046 -0.00045 3.13763 D36 3.13470 -0.00031 0.00000 0.00004 0.00004 3.13473 D37 -0.00584 0.00006 0.00000 -0.00012 -0.00012 -0.00596 D38 -1.79050 -0.00001 0.00000 -0.02327 -0.02327 -1.81377 Item Value Threshold Converged? Maximum Force 0.008020 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.071378 0.001800 NO RMS Displacement 0.014657 0.001200 NO Predicted change in Energy= 7.879467D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626839 -1.068008 1.087979 2 6 0 -0.587786 -0.614650 0.638584 3 6 0 -0.877188 0.810829 0.523787 4 6 0 0.060659 1.749480 0.867741 5 1 0 -1.357876 -2.611444 0.207245 6 1 0 0.876037 -2.121545 1.094024 7 6 0 -1.578060 -1.549215 0.108964 8 6 0 -2.120853 1.210808 -0.125035 9 1 0 0.884408 1.562525 1.546949 10 6 0 -3.010180 0.297697 -0.582451 11 6 0 -2.729613 -1.117321 -0.458095 12 1 0 -2.309646 2.281069 -0.216628 13 1 0 -3.946274 0.592425 -1.051364 14 1 0 -3.475693 -1.816203 -0.836765 15 16 0 1.981332 -0.182839 -0.610463 16 8 0 1.463011 1.174387 -0.547843 17 8 0 3.250787 -0.674158 -0.178647 18 1 0 -0.040085 2.792509 0.591191 19 1 0 1.248032 -0.506698 1.778341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372153 0.000000 3 C 2.471930 1.459083 0.000000 4 C 2.882239 2.462134 1.370739 0.000000 5 H 2.664017 2.183181 3.470334 4.633159 0.000000 6 H 1.082624 2.149636 3.463781 3.962433 2.452906 7 C 2.460003 1.461011 2.496620 3.760656 1.089252 8 C 3.770174 2.503139 1.458648 2.456576 3.911797 9 H 2.682666 2.780751 2.171435 1.083900 4.923887 10 C 4.228877 2.862044 2.456974 3.693343 3.437562 11 C 3.695747 2.458212 2.848391 4.214499 2.134653 12 H 4.641257 3.475828 2.182145 2.660224 5.002222 13 H 5.314809 3.948721 3.456601 4.590996 4.306818 14 H 4.592952 3.458380 3.937592 5.303322 2.491489 15 S 2.345822 2.889108 3.231878 3.099666 4.209166 16 O 2.898868 2.968843 2.599441 2.073934 4.781222 17 O 2.940164 3.925054 4.442834 4.140757 5.014157 18 H 3.949073 3.451225 2.152287 1.083761 5.575545 19 H 1.085149 2.163545 2.797560 2.707284 3.699873 6 7 8 9 10 6 H 0.000000 7 C 2.705642 0.000000 8 C 4.644569 2.822606 0.000000 9 H 3.711816 4.220720 3.456997 0.000000 10 C 4.875036 2.437234 1.354217 4.615404 0.000000 11 C 4.051944 1.354312 2.429342 4.925741 1.447915 12 H 5.590116 3.913094 1.090639 3.718668 2.135027 13 H 5.934897 3.397266 2.138374 5.570262 1.087665 14 H 4.770612 2.136983 3.391894 6.009025 2.179438 15 S 2.808119 3.879927 4.359566 2.983951 5.014667 16 O 3.728731 4.134915 3.608902 2.207620 4.558423 17 O 3.058441 4.915915 5.693021 3.685130 6.348801 18 H 5.023947 4.631250 2.710047 1.811359 4.052528 19 H 1.792875 3.443902 4.233444 2.113634 4.934851 11 12 13 14 15 11 C 0.000000 12 H 3.432745 0.000000 13 H 2.180702 2.495366 0.000000 14 H 1.090166 4.304866 2.463531 0.000000 15 S 4.805151 4.963713 5.994326 5.700720 0.000000 16 O 4.778920 3.945554 5.463751 5.780822 1.454181 17 O 6.003305 6.297081 7.359589 6.854409 1.428067 18 H 4.860178 2.462733 4.774586 5.923064 3.792466 19 H 4.603929 4.940508 6.016320 5.555822 2.519722 16 17 18 19 16 O 0.000000 17 O 2.597993 0.000000 18 H 2.484958 4.841515 0.000000 19 H 2.878089 2.805151 3.735416 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 0.632758 -1.046934 1.101284 2 6 0 -0.584361 -0.607510 0.644849 3 6 0 -0.884332 0.814459 0.514691 4 6 0 0.045673 1.763732 0.850695 5 1 0 -1.338415 -2.614469 0.232782 6 1 0 0.889925 -2.098426 1.118755 7 6 0 -1.566449 -1.555022 0.123047 8 6 0 -2.129683 1.198218 -0.140661 9 1 0 0.869444 1.590101 1.533405 10 6 0 -3.011135 0.273677 -0.590291 11 6 0 -2.720097 -1.137801 -0.450700 12 1 0 -2.326402 2.266006 -0.243732 13 1 0 -3.948489 0.556399 -1.064054 14 1 0 -3.460091 -1.846226 -0.823536 15 16 0 1.983924 -0.169155 -0.603631 16 8 0 1.455200 1.184667 -0.556117 17 8 0 3.256194 -0.646301 -0.164274 18 1 0 -0.062419 2.803040 0.563131 19 1 0 1.248281 -0.473786 1.786982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147680 0.6909800 0.5920351 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3684441529 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_frozen_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005667 0.000530 -0.002249 Ang= 0.70 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) = -0.372895175207E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292447 0.000049582 -0.000075505 2 6 -0.000225570 0.000097317 -0.000073505 3 6 -0.000293817 -0.000273767 -0.000145803 4 6 0.000464981 0.000039745 -0.000227952 5 1 0.000000310 0.000000514 -0.000002047 6 1 -0.000007072 -0.000001875 0.000010103 7 6 0.000080197 0.000017796 0.000064426 8 6 0.000092572 0.000017318 0.000081704 9 1 0.000004595 0.000012306 0.000047952 10 6 -0.000032391 -0.000106184 -0.000015576 11 6 -0.000060923 0.000077435 -0.000028779 12 1 -0.000000313 -0.000001160 -0.000001716 13 1 0.000001928 0.000000379 -0.000001855 14 1 0.000001976 0.000000266 -0.000001160 15 16 -0.000036184 -0.000356696 0.000039355 16 8 -0.000220946 0.000396482 0.000220136 17 8 0.000011502 -0.000003524 0.000010154 18 1 -0.000040887 0.000050736 0.000050442 19 1 -0.000032405 -0.000016672 0.000049625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464981 RMS 0.000136325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404718 RMS 0.000106125 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06686 0.00670 0.00800 0.00890 0.01115 Eigenvalues --- 0.01665 0.01938 0.02269 0.02284 0.02424 Eigenvalues --- 0.02578 0.02783 0.03045 0.03287 0.04518 Eigenvalues --- 0.04847 0.06394 0.07224 0.07953 0.08575 Eigenvalues --- 0.10285 0.10783 0.10945 0.11141 0.11255 Eigenvalues --- 0.11577 0.14349 0.14842 0.15042 0.16488 Eigenvalues --- 0.20750 0.24914 0.25960 0.26245 0.26413 Eigenvalues --- 0.26763 0.27399 0.27538 0.28045 0.28157 Eigenvalues --- 0.30227 0.40622 0.41841 0.42958 0.45791 Eigenvalues --- 0.49688 0.63680 0.63763 0.66696 0.70919 Eigenvalues --- 0.95176 Eigenvectors required to have negative eigenvalues: R9 D3 D4 R18 D13 1 -0.72932 0.31583 0.27000 0.19722 -0.18661 A28 R1 D16 R6 R4 1 -0.16266 0.15222 -0.14536 0.13081 -0.12864 RFO step: Lambda0=5.363271856D-06 Lambda=-3.21005151D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00233282 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59299 0.00021 0.00000 -0.00054 -0.00054 2.59245 R2 2.04586 0.00000 0.00000 -0.00006 -0.00006 2.04580 R3 2.05063 0.00000 0.00000 -0.00014 -0.00014 2.05050 R4 2.75727 -0.00017 0.00000 0.00052 0.00052 2.75779 R5 2.76091 -0.00007 0.00000 0.00017 0.00017 2.76108 R6 2.59032 0.00026 0.00000 -0.00033 -0.00033 2.58999 R7 2.75645 -0.00009 0.00000 0.00010 0.00010 2.75654 R8 2.04827 0.00003 0.00000 0.00004 0.00004 2.04831 R9 3.91917 -0.00036 0.00000 0.00589 0.00589 3.92506 R10 2.04801 0.00004 0.00000 0.00004 0.00004 2.04805 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.55928 0.00007 0.00000 -0.00009 -0.00009 2.55918 R13 2.55910 0.00007 0.00000 -0.00007 -0.00007 2.55903 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.73616 -0.00004 0.00000 0.00015 0.00015 2.73631 R16 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R17 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R18 2.74800 0.00033 0.00000 -0.00039 -0.00039 2.74761 R19 2.69866 0.00001 0.00000 -0.00035 -0.00035 2.69831 A1 2.12599 0.00000 0.00000 0.00036 0.00036 2.12634 A2 2.14621 -0.00002 0.00000 0.00040 0.00040 2.14661 A3 1.94771 0.00000 0.00000 0.00024 0.00024 1.94795 A4 2.12249 -0.00014 0.00000 0.00001 0.00000 2.12250 A5 2.10292 0.00011 0.00000 0.00013 0.00013 2.10305 A6 2.05102 0.00003 0.00000 -0.00005 -0.00005 2.05097 A7 2.11012 -0.00029 0.00000 -0.00001 -0.00001 2.11012 A8 2.06236 0.00007 0.00000 -0.00008 -0.00008 2.06228 A9 2.10272 0.00022 0.00000 0.00026 0.00026 2.10298 A10 2.16410 -0.00006 0.00000 0.00026 0.00026 2.16435 A11 1.67245 -0.00029 0.00000 0.00045 0.00045 1.67290 A12 2.13106 0.00007 0.00000 0.00018 0.00018 2.13124 A13 1.43639 0.00004 0.00000 -0.00295 -0.00295 1.43344 A14 1.97855 -0.00001 0.00000 -0.00035 -0.00035 1.97820 A15 1.72699 0.00025 0.00000 0.00182 0.00182 1.72881 A16 2.04214 0.00002 0.00000 -0.00005 -0.00005 2.04208 A17 2.12247 -0.00003 0.00000 0.00001 0.00001 2.12248 A18 2.11841 0.00001 0.00000 0.00005 0.00005 2.11845 A19 2.12383 -0.00004 0.00000 0.00002 0.00002 2.12385 A20 2.04209 0.00002 0.00000 -0.00005 -0.00005 2.04203 A21 2.11721 0.00002 0.00000 0.00004 0.00004 2.11725 A22 2.09750 -0.00001 0.00000 0.00008 0.00008 2.09758 A23 2.12716 0.00001 0.00000 0.00000 0.00000 2.12717 A24 2.05852 0.00001 0.00000 -0.00008 -0.00008 2.05844 A25 2.10875 -0.00001 0.00000 0.00004 0.00004 2.10879 A26 2.12106 0.00000 0.00000 0.00003 0.00003 2.12109 A27 2.05338 0.00000 0.00000 -0.00007 -0.00007 2.05331 A28 2.24584 -0.00001 0.00000 0.00099 0.00099 2.24683 A29 2.12847 -0.00040 0.00000 -0.00033 -0.00033 2.12814 D1 -3.04782 0.00000 0.00000 -0.00043 -0.00043 -3.04825 D2 -0.03396 -0.00002 0.00000 0.00034 0.00034 -0.03362 D3 0.50013 0.00007 0.00000 -0.00356 -0.00356 0.49658 D4 -2.76918 0.00004 0.00000 -0.00279 -0.00279 -2.77198 D5 -0.00360 -0.00003 0.00000 -0.00042 -0.00042 -0.00402 D6 3.00317 -0.00004 0.00000 0.00109 0.00109 3.00426 D7 -3.02111 -0.00001 0.00000 -0.00117 -0.00117 -3.02229 D8 -0.01434 -0.00002 0.00000 0.00034 0.00034 -0.01400 D9 0.13217 0.00003 0.00000 -0.00085 -0.00085 0.13132 D10 -3.02905 0.00004 0.00000 -0.00076 -0.00076 -3.02982 D11 -3.13204 -0.00001 0.00000 -0.00011 -0.00011 -3.13215 D12 -0.01008 0.00000 0.00000 -0.00002 -0.00002 -0.01011 D13 -0.39845 -0.00002 0.00000 0.00385 0.00385 -0.39460 D14 1.07854 -0.00017 0.00000 0.00059 0.00059 1.07913 D15 2.90054 -0.00005 0.00000 0.00315 0.00315 2.90369 D16 2.88107 0.00000 0.00000 0.00233 0.00233 2.88340 D17 -1.92513 -0.00015 0.00000 -0.00092 -0.00092 -1.92605 D18 -0.10312 -0.00003 0.00000 0.00163 0.00163 -0.10149 D19 0.02998 0.00002 0.00000 -0.00048 -0.00048 0.02950 D20 -3.12295 0.00002 0.00000 -0.00030 -0.00030 -3.12324 D21 3.03735 -0.00002 0.00000 0.00100 0.00100 3.03835 D22 -0.11558 -0.00003 0.00000 0.00118 0.00118 -0.11439 D23 -0.99480 0.00009 0.00000 0.00485 0.00485 -0.98995 D24 1.16235 0.00006 0.00000 0.00497 0.00497 1.16731 D25 3.12705 0.00003 0.00000 0.00412 0.00412 3.13117 D26 0.02031 0.00001 0.00000 -0.00017 -0.00017 0.02014 D27 -3.12221 0.00000 0.00000 -0.00012 -0.00012 -3.12233 D28 3.14142 0.00002 0.00000 -0.00008 -0.00008 3.14134 D29 -0.00110 0.00001 0.00000 -0.00003 -0.00003 -0.00113 D30 -0.02073 -0.00001 0.00000 0.00029 0.00029 -0.02044 D31 3.12294 0.00000 0.00000 0.00024 0.00024 3.12318 D32 3.13268 -0.00001 0.00000 0.00010 0.00010 3.13278 D33 -0.00683 0.00000 0.00000 0.00005 0.00005 -0.00678 D34 -0.00486 -0.00001 0.00000 0.00004 0.00004 -0.00482 D35 3.13763 0.00001 0.00000 -0.00002 -0.00002 3.13761 D36 3.13473 -0.00001 0.00000 0.00009 0.00009 3.13482 D37 -0.00596 0.00000 0.00000 0.00003 0.00003 -0.00593 D38 -1.81377 0.00001 0.00000 -0.00531 -0.00531 -1.81908 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.011467 0.001800 NO RMS Displacement 0.002333 0.001200 NO Predicted change in Energy= 1.076817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626089 -1.067442 1.089947 2 6 0 -0.587799 -0.614440 0.639082 3 6 0 -0.877361 0.811244 0.523724 4 6 0 0.059609 1.749979 0.869141 5 1 0 -1.357494 -2.611440 0.207765 6 1 0 0.875648 -2.120854 1.096944 7 6 0 -1.577802 -1.549265 0.109172 8 6 0 -2.121019 1.210791 -0.125492 9 1 0 0.884346 1.562491 1.547032 10 6 0 -3.009856 0.297407 -0.583204 11 6 0 -2.729073 -1.117622 -0.458529 12 1 0 -2.310052 2.280997 -0.217242 13 1 0 -3.945814 0.591819 -1.052594 14 1 0 -3.474878 -1.816630 -0.837497 15 16 0 1.981151 -0.182581 -0.612674 16 8 0 1.466610 1.175703 -0.546732 17 8 0 3.249639 -0.679208 -0.184715 18 1 0 -0.042141 2.793548 0.594932 19 1 0 1.248051 -0.504850 1.778454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371865 0.000000 3 C 2.471929 1.459359 0.000000 4 C 2.882276 2.462223 1.370565 0.000000 5 H 2.663978 2.183226 3.470609 4.633312 0.000000 6 H 1.082592 2.149557 3.463931 3.962469 2.453209 7 C 2.459921 1.461098 2.496893 3.760809 1.089253 8 C 3.770178 2.503359 1.458700 2.456656 3.911967 9 H 2.681822 2.780398 2.171437 1.083919 4.923533 10 C 4.228752 2.862134 2.457001 3.693357 3.437634 11 C 3.695593 2.458251 2.848541 4.214569 2.134636 12 H 4.641304 3.476061 2.182156 2.660357 5.002393 13 H 5.314689 3.948809 3.456636 4.591058 4.306829 14 H 4.592848 3.458435 3.937733 5.303387 2.491508 15 S 2.349061 2.890138 3.232673 3.102078 4.209397 16 O 2.901188 2.971761 2.602480 2.077051 4.784065 17 O 2.942533 3.925400 4.444711 4.145824 5.011310 18 H 3.949533 3.451677 2.152252 1.083780 5.576195 19 H 1.085075 2.163452 2.797111 2.706197 3.700494 6 7 8 9 10 6 H 0.000000 7 C 2.705887 0.000000 8 C 4.644806 2.822776 0.000000 9 H 3.710752 4.220502 3.457347 0.000000 10 C 4.875245 2.437285 1.354180 4.615533 0.000000 11 C 4.052158 1.354262 2.429434 4.925655 1.447995 12 H 5.590354 3.913265 1.090638 3.719286 2.135014 13 H 5.935115 3.397266 2.138345 5.570521 1.087668 14 H 4.770921 2.136952 3.391926 6.008932 2.179464 15 S 2.811019 3.880081 4.359659 2.985395 5.014120 16 O 3.730709 4.138128 3.612445 2.207370 4.561960 17 O 3.058893 4.914016 5.693819 3.690362 6.347743 18 H 5.024509 4.631872 2.710325 1.811180 4.052907 19 H 1.792934 3.444235 4.233093 2.111808 4.934655 11 12 13 14 15 11 C 0.000000 12 H 3.432842 0.000000 13 H 2.180724 2.495366 0.000000 14 H 1.090162 4.304890 2.463468 0.000000 15 S 4.804609 4.963869 5.993507 5.699904 0.000000 16 O 4.782350 3.948849 5.467280 5.784194 1.453973 17 O 6.001015 6.298732 7.358210 6.851202 1.427883 18 H 4.860723 2.462875 4.774998 5.923620 3.795967 19 H 4.604031 4.940025 6.016124 5.556080 2.521663 16 17 18 19 16 O 0.000000 17 O 2.598258 0.000000 18 H 2.489407 4.848061 0.000000 19 H 2.877241 2.809054 3.734267 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 0.631508 -1.045013 1.105177 2 6 0 -0.584711 -0.606722 0.646127 3 6 0 -0.885196 0.815241 0.513996 4 6 0 0.043422 1.765180 0.851239 5 1 0 -1.337487 -2.614467 0.235322 6 1 0 0.889344 -2.096272 1.124663 7 6 0 -1.565900 -1.555243 0.124222 8 6 0 -2.130235 1.197620 -0.142868 9 1 0 0.867805 1.591847 1.533314 10 6 0 -3.010622 0.272149 -0.592561 11 6 0 -2.719025 -1.139124 -0.451257 12 1 0 -2.327454 2.265198 -0.247136 13 1 0 -3.947620 0.553857 -1.067637 14 1 0 -3.458284 -1.848223 -0.824254 15 16 0 1.984074 -0.168628 -0.603800 16 8 0 1.458667 1.186196 -0.554463 17 8 0 3.255296 -0.650366 -0.167023 18 1 0 -0.065823 2.804766 0.565049 19 1 0 1.247182 -0.469822 1.788909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117735 0.6908232 0.5919375 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3195379132 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_frozen_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000317 0.000134 -0.000034 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777255745E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037049 0.000005375 -0.000009014 2 6 -0.000016724 0.000013585 -0.000013116 3 6 -0.000023654 -0.000019676 -0.000004259 4 6 0.000039306 0.000005917 -0.000025644 5 1 0.000000124 -0.000000038 -0.000000276 6 1 0.000001220 0.000001876 -0.000002343 7 6 0.000006948 0.000001730 0.000005984 8 6 0.000007955 -0.000000270 0.000006888 9 1 -0.000003388 0.000000510 0.000005211 10 6 -0.000001802 -0.000009232 -0.000000876 11 6 -0.000005563 0.000006784 -0.000002332 12 1 -0.000000068 -0.000000191 -0.000000107 13 1 0.000000054 0.000000092 -0.000000138 14 1 0.000000277 0.000000074 -0.000000104 15 16 -0.000021414 -0.000029448 0.000003155 16 8 -0.000008844 0.000024350 0.000031051 17 8 -0.000001834 -0.000001259 0.000003856 18 1 -0.000006939 0.000001815 0.000000106 19 1 -0.000002702 -0.000001994 0.000001957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039306 RMS 0.000012424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081020 RMS 0.000018936 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06033 0.00549 0.00743 0.00888 0.01113 Eigenvalues --- 0.01664 0.01903 0.02253 0.02284 0.02402 Eigenvalues --- 0.02578 0.02778 0.03045 0.03282 0.04517 Eigenvalues --- 0.04844 0.06396 0.07223 0.07937 0.08575 Eigenvalues --- 0.10284 0.10783 0.10945 0.11141 0.11255 Eigenvalues --- 0.11576 0.14348 0.14842 0.15041 0.16489 Eigenvalues --- 0.20750 0.24891 0.25952 0.26245 0.26412 Eigenvalues --- 0.26751 0.27398 0.27538 0.28045 0.28154 Eigenvalues --- 0.30159 0.40622 0.41841 0.42943 0.45787 Eigenvalues --- 0.49688 0.63679 0.63756 0.66698 0.70918 Eigenvalues --- 0.95172 Eigenvectors required to have negative eigenvalues: R9 D3 D4 R18 D13 1 -0.73495 0.31692 0.27138 0.19544 -0.18112 A28 R1 D16 R6 R4 1 -0.16316 0.14971 -0.14440 0.12929 -0.12754 RFO step: Lambda0=9.400631488D-08 Lambda=-1.13986214D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053093 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59245 0.00003 0.00000 -0.00004 -0.00004 2.59241 R2 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R3 2.05050 0.00000 0.00000 0.00000 0.00000 2.05049 R4 2.75779 -0.00002 0.00000 0.00006 0.00006 2.75785 R5 2.76108 -0.00001 0.00000 0.00002 0.00002 2.76109 R6 2.58999 0.00000 0.00000 -0.00006 -0.00006 2.58993 R7 2.75654 -0.00001 0.00000 0.00003 0.00003 2.75657 R8 2.04831 0.00000 0.00000 -0.00001 -0.00001 2.04830 R9 3.92506 -0.00005 0.00000 0.00108 0.00108 3.92613 R10 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.55918 0.00001 0.00000 -0.00001 -0.00001 2.55917 R13 2.55903 0.00001 0.00000 -0.00001 -0.00001 2.55902 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.73631 0.00000 0.00000 0.00001 0.00001 2.73633 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.74761 0.00002 0.00000 -0.00008 -0.00008 2.74753 R19 2.69831 0.00000 0.00000 -0.00003 -0.00003 2.69828 A1 2.12634 0.00000 0.00000 0.00004 0.00004 2.12638 A2 2.14661 0.00000 0.00000 0.00002 0.00002 2.14663 A3 1.94795 0.00000 0.00000 0.00003 0.00003 1.94797 A4 2.12250 -0.00002 0.00000 0.00002 0.00002 2.12252 A5 2.10305 0.00002 0.00000 -0.00002 -0.00002 2.10303 A6 2.05097 0.00000 0.00000 0.00001 0.00001 2.05098 A7 2.11012 -0.00006 0.00000 0.00005 0.00005 2.11017 A8 2.06228 0.00001 0.00000 -0.00003 -0.00003 2.06225 A9 2.10298 0.00004 0.00000 0.00001 0.00001 2.10299 A10 2.16435 -0.00002 0.00000 0.00005 0.00005 2.16440 A11 1.67290 -0.00007 0.00000 0.00012 0.00012 1.67302 A12 2.13124 0.00002 0.00000 -0.00004 -0.00004 2.13120 A13 1.43344 0.00001 0.00000 -0.00063 -0.00063 1.43281 A14 1.97820 0.00000 0.00000 0.00003 0.00003 1.97823 A15 1.72881 0.00005 0.00000 0.00029 0.00029 1.72910 A16 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04208 A17 2.12248 0.00000 0.00000 0.00001 0.00001 2.12248 A18 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A19 2.12385 -0.00001 0.00000 0.00002 0.00002 2.12387 A20 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A21 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A22 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A23 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A24 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A25 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A26 2.12109 0.00000 0.00000 0.00001 0.00001 2.12109 A27 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A28 2.24683 0.00000 0.00000 0.00013 0.00013 2.24697 A29 2.12814 -0.00008 0.00000 0.00009 0.00009 2.12823 D1 -3.04825 0.00001 0.00000 -0.00008 -0.00008 -3.04834 D2 -0.03362 0.00000 0.00000 0.00000 0.00000 -0.03362 D3 0.49658 0.00001 0.00000 -0.00035 -0.00035 0.49622 D4 -2.77198 0.00000 0.00000 -0.00027 -0.00027 -2.77225 D5 -0.00402 -0.00001 0.00000 -0.00015 -0.00015 -0.00417 D6 3.00426 -0.00001 0.00000 0.00003 0.00003 3.00429 D7 -3.02229 0.00000 0.00000 -0.00022 -0.00022 -3.02251 D8 -0.01400 -0.00001 0.00000 -0.00005 -0.00005 -0.01405 D9 0.13132 0.00001 0.00000 -0.00005 -0.00005 0.13127 D10 -3.02982 0.00001 0.00000 -0.00003 -0.00003 -3.02985 D11 -3.13215 0.00000 0.00000 0.00003 0.00003 -3.13212 D12 -0.01011 0.00000 0.00000 0.00005 0.00005 -0.01006 D13 -0.39460 -0.00001 0.00000 0.00041 0.00041 -0.39419 D14 1.07913 -0.00004 0.00000 -0.00027 -0.00027 1.07886 D15 2.90369 -0.00002 0.00000 0.00015 0.00015 2.90384 D16 2.88340 0.00000 0.00000 0.00024 0.00024 2.88364 D17 -1.92605 -0.00004 0.00000 -0.00044 -0.00044 -1.92649 D18 -0.10149 -0.00001 0.00000 -0.00002 -0.00002 -0.10151 D19 0.02950 0.00001 0.00000 0.00002 0.00002 0.02952 D20 -3.12324 0.00001 0.00000 0.00002 0.00002 -3.12322 D21 3.03835 -0.00001 0.00000 0.00020 0.00020 3.03855 D22 -0.11439 -0.00001 0.00000 0.00020 0.00020 -0.11420 D23 -0.98995 0.00002 0.00000 0.00154 0.00154 -0.98841 D24 1.16731 0.00002 0.00000 0.00156 0.00156 1.16887 D25 3.13117 0.00001 0.00000 0.00149 0.00149 3.13266 D26 0.02014 0.00000 0.00000 -0.00001 -0.00001 0.02013 D27 -3.12233 0.00000 0.00000 -0.00001 -0.00001 -3.12234 D28 3.14134 0.00001 0.00000 0.00001 0.00001 3.14134 D29 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D30 -0.02044 0.00000 0.00000 0.00002 0.00002 -0.02042 D31 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D32 3.13278 0.00000 0.00000 0.00001 0.00001 3.13280 D33 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00677 D34 -0.00482 0.00000 0.00000 -0.00002 -0.00002 -0.00484 D35 3.13761 0.00000 0.00000 -0.00002 -0.00002 3.13760 D36 3.13482 0.00000 0.00000 -0.00001 -0.00001 3.13481 D37 -0.00593 0.00000 0.00000 -0.00001 -0.00001 -0.00594 D38 -1.81908 0.00001 0.00000 -0.00145 -0.00145 -1.82053 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002907 0.001800 NO RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-9.989903D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626116 -1.067232 1.090084 2 6 0 -0.587741 -0.614304 0.639120 3 6 0 -0.877421 0.811387 0.523764 4 6 0 0.059307 1.750221 0.869432 5 1 0 -1.357264 -2.611374 0.207801 6 1 0 0.875754 -2.120626 1.097159 7 6 0 -1.577656 -1.549217 0.109178 8 6 0 -2.121089 1.210798 -0.125548 9 1 0 0.884130 1.562768 1.547221 10 6 0 -3.009808 0.297335 -0.583311 11 6 0 -2.728924 -1.117678 -0.458596 12 1 0 -2.310215 2.280986 -0.217321 13 1 0 -3.945758 0.591659 -1.052775 14 1 0 -3.474654 -1.816747 -0.837597 15 16 0 1.980929 -0.182749 -0.612927 16 8 0 1.467486 1.175861 -0.546071 17 8 0 3.249163 -0.680746 -0.185855 18 1 0 -0.042633 2.793800 0.595335 19 1 0 1.248131 -0.504493 1.778421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371846 0.000000 3 C 2.471953 1.459389 0.000000 4 C 2.882360 2.462253 1.370531 0.000000 5 H 2.663944 2.183229 3.470644 4.633351 0.000000 6 H 1.082593 2.149563 3.463972 3.962562 2.453194 7 C 2.459898 1.461107 2.496930 3.760841 1.089255 8 C 3.770188 2.503372 1.458713 2.456642 3.911975 9 H 2.681873 2.780413 2.171428 1.083914 4.923551 10 C 4.228739 2.862137 2.457018 3.693346 3.437636 11 C 3.695571 2.458257 2.848576 4.214586 2.134634 12 H 4.641326 3.476077 2.182161 2.660334 5.002402 13 H 5.314678 3.948814 3.456652 4.591045 4.306829 14 H 4.592825 3.458443 3.937767 5.303404 2.491511 15 S 2.349058 2.889970 3.232730 3.102643 4.208960 16 O 2.901099 2.972091 2.603071 2.077620 4.784421 17 O 2.942408 3.925153 4.445078 4.147097 5.010135 18 H 3.949629 3.451700 2.152198 1.083780 5.576230 19 H 1.085074 2.163444 2.797083 2.706159 3.700524 6 7 8 9 10 6 H 0.000000 7 C 2.705889 0.000000 8 C 4.644832 2.822782 0.000000 9 H 3.710797 4.220522 3.457366 0.000000 10 C 4.875254 2.437284 1.354173 4.615544 0.000000 11 C 4.052157 1.354256 2.429441 4.925673 1.448003 12 H 5.590388 3.913272 1.090639 3.719312 2.135007 13 H 5.935123 3.397262 2.138340 5.570534 1.087670 14 H 4.770919 2.136950 3.391929 6.008950 2.179469 15 S 2.810902 3.879716 4.359595 2.985974 5.013862 16 O 3.730574 4.138634 3.613299 2.207232 4.562823 17 O 3.058177 4.913193 5.693960 3.691922 6.347387 18 H 5.024624 4.631894 2.710268 1.811192 4.052860 19 H 1.792950 3.444255 4.233080 2.111756 4.934648 11 12 13 14 15 11 C 0.000000 12 H 3.432849 0.000000 13 H 2.180727 2.495358 0.000000 14 H 1.090162 4.304890 2.463465 0.000000 15 S 4.804229 4.963911 5.993229 5.699457 0.000000 16 O 4.783077 3.949734 5.468203 5.784932 1.453932 17 O 6.000235 6.299169 7.357816 6.850181 1.427869 18 H 4.860720 2.462786 4.774943 5.923615 3.796649 19 H 4.604042 4.940010 6.016120 5.556101 2.521717 16 17 18 19 16 O 0.000000 17 O 2.598292 0.000000 18 H 2.490179 4.849603 0.000000 19 H 2.876625 2.809550 3.734233 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 0.631611 -1.044220 1.105788 2 6 0 -0.584607 -0.606357 0.646383 3 6 0 -0.885430 0.815517 0.513743 4 6 0 0.042762 1.765822 0.850993 5 1 0 -1.336850 -2.614433 0.236197 6 1 0 0.889695 -2.095411 1.125733 7 6 0 -1.565508 -1.555303 0.124686 8 6 0 -2.130481 1.197333 -0.143455 9 1 0 0.867200 1.592890 1.533096 10 6 0 -3.010560 0.271487 -0.592959 11 6 0 -2.718645 -1.139674 -0.451107 12 1 0 -2.327957 2.264826 -0.248127 13 1 0 -3.947554 0.552793 -1.068286 14 1 0 -3.457682 -1.849080 -0.823959 15 16 0 1.983940 -0.168584 -0.603757 16 8 0 1.459401 1.186518 -0.554015 17 8 0 3.254960 -0.651348 -0.167575 18 1 0 -0.066817 2.805304 0.564549 19 1 0 1.247184 -0.468550 1.789205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112714 0.6908536 0.5919397 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3147036388 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_frozen_TS_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 0.000017 -0.000036 Ang= 0.02 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) = -0.372778064633E-02 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004305 0.000000339 0.000000819 2 6 0.000004303 -0.000001995 0.000001978 3 6 0.000001231 0.000002461 0.000003797 4 6 -0.000001425 -0.000001878 -0.000003148 5 1 -0.000000110 0.000000006 0.000000146 6 1 -0.000000039 0.000000013 -0.000000257 7 6 -0.000001256 -0.000000401 -0.000000743 8 6 -0.000000935 -0.000000064 -0.000001231 9 1 -0.000001084 -0.000000383 0.000001255 10 6 0.000000245 0.000001377 0.000000082 11 6 0.000000956 -0.000001055 0.000000265 12 1 -0.000000099 -0.000000015 0.000000111 13 1 -0.000000012 0.000000017 0.000000097 14 1 -0.000000017 -0.000000027 0.000000071 15 16 0.000002310 0.000003660 -0.000003950 16 8 0.000000478 -0.000001703 -0.000000397 17 8 -0.000000979 0.000000094 0.000000937 18 1 0.000001128 -0.000000044 -0.000000289 19 1 -0.000000389 -0.000000401 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004305 RMS 0.000001546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009282 RMS 0.000002161 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06452 0.00563 0.00748 0.00887 0.01113 Eigenvalues --- 0.01671 0.01932 0.02266 0.02284 0.02418 Eigenvalues --- 0.02590 0.02783 0.03046 0.03293 0.04513 Eigenvalues --- 0.04850 0.06396 0.07224 0.07949 0.08573 Eigenvalues --- 0.10285 0.10783 0.10945 0.11142 0.11255 Eigenvalues --- 0.11591 0.14348 0.14842 0.15041 0.16488 Eigenvalues --- 0.20748 0.24920 0.25960 0.26245 0.26413 Eigenvalues --- 0.26760 0.27400 0.27538 0.28045 0.28158 Eigenvalues --- 0.30168 0.40622 0.41841 0.42949 0.45787 Eigenvalues --- 0.49693 0.63682 0.63768 0.66701 0.70920 Eigenvalues --- 0.95266 Eigenvectors required to have negative eigenvalues: R9 D3 D4 R18 D13 1 -0.73707 0.31065 0.26650 0.19746 -0.18247 A28 R1 D16 R6 R4 1 -0.16202 0.15151 -0.14604 0.13096 -0.12877 RFO step: Lambda0=7.766401827D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59240 R2 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R3 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R4 2.75785 0.00000 0.00000 0.00000 0.00000 2.75785 R5 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R6 2.58993 0.00000 0.00000 0.00000 0.00000 2.58993 R7 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R8 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R9 3.92613 0.00000 0.00000 -0.00012 -0.00012 3.92601 R10 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R13 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R19 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A2 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A3 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 A4 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A5 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A6 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A7 2.11017 0.00000 0.00000 -0.00001 -0.00001 2.11016 A8 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A9 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A10 2.16440 0.00000 0.00000 -0.00002 -0.00002 2.16438 A11 1.67302 0.00001 0.00000 0.00003 0.00003 1.67305 A12 2.13120 0.00000 0.00000 0.00001 0.00001 2.13121 A13 1.43281 0.00000 0.00000 0.00008 0.00008 1.43289 A14 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A15 1.72910 -0.00001 0.00000 -0.00007 -0.00007 1.72903 A16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A17 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A18 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A19 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A20 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A21 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A22 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A23 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A24 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A25 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A26 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A27 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A28 2.24697 0.00000 0.00000 0.00000 0.00000 2.24697 A29 2.12823 0.00001 0.00000 0.00000 0.00000 2.12823 D1 -3.04834 0.00000 0.00000 0.00004 0.00004 -3.04830 D2 -0.03362 0.00000 0.00000 0.00003 0.00003 -0.03359 D3 0.49622 0.00000 0.00000 0.00000 0.00000 0.49623 D4 -2.77225 0.00000 0.00000 0.00000 0.00000 -2.77225 D5 -0.00417 0.00000 0.00000 0.00002 0.00002 -0.00415 D6 3.00429 0.00000 0.00000 -0.00002 -0.00002 3.00427 D7 -3.02251 0.00000 0.00000 0.00002 0.00002 -3.02249 D8 -0.01405 0.00000 0.00000 -0.00001 -0.00001 -0.01407 D9 0.13127 0.00000 0.00000 0.00002 0.00002 0.13129 D10 -3.02985 0.00000 0.00000 0.00002 0.00002 -3.02983 D11 -3.13212 0.00000 0.00000 0.00002 0.00002 -3.13211 D12 -0.01006 0.00000 0.00000 0.00001 0.00001 -0.01005 D13 -0.39419 0.00000 0.00000 -0.00010 -0.00010 -0.39429 D14 1.07886 0.00001 0.00000 0.00002 0.00002 1.07889 D15 2.90384 0.00000 0.00000 -0.00004 -0.00004 2.90381 D16 2.88364 0.00000 0.00000 -0.00006 -0.00006 2.88359 D17 -1.92649 0.00001 0.00000 0.00006 0.00006 -1.92643 D18 -0.10151 0.00000 0.00000 0.00000 0.00000 -0.10151 D19 0.02952 0.00000 0.00000 0.00001 0.00001 0.02953 D20 -3.12322 0.00000 0.00000 0.00000 0.00000 -3.12322 D21 3.03855 0.00000 0.00000 -0.00003 -0.00003 3.03852 D22 -0.11420 0.00000 0.00000 -0.00004 -0.00004 -0.11423 D23 -0.98841 0.00000 0.00000 -0.00006 -0.00006 -0.98847 D24 1.16887 0.00000 0.00000 -0.00008 -0.00008 1.16879 D25 3.13266 0.00000 0.00000 -0.00006 -0.00006 3.13259 D26 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D27 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D28 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D29 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D30 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02043 D31 3.12319 0.00000 0.00000 -0.00001 -0.00001 3.12319 D32 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D33 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D34 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D35 3.13760 0.00000 0.00000 -0.00001 -0.00001 3.13759 D36 3.13481 0.00000 0.00000 0.00000 0.00000 3.13481 D37 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00595 D38 -1.82053 0.00000 0.00000 0.00013 0.00013 -1.82041 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000208 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-6.534285D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3718 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0826 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0851 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3705 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4587 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0839 -DE/DX = 0.0 ! ! R9 R(4,16) 2.0776 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0893 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3543 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3542 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0906 -DE/DX = 0.0 ! ! R15 R(10,11) 1.448 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0877 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.8326 -DE/DX = 0.0 ! ! A2 A(2,1,19) 122.993 -DE/DX = 0.0 ! ! A3 A(6,1,19) 111.6107 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6113 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4945 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5124 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9036 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.158 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.4923 -DE/DX = 0.0 ! ! A10 A(3,4,9) 124.011 -DE/DX = 0.0 ! ! A11 A(3,4,16) 95.8568 -DE/DX = 0.0 ! ! A12 A(3,4,18) 122.1089 -DE/DX = 0.0 ! ! A13 A(9,4,16) 82.0941 -DE/DX = 0.0 ! ! A14 A(9,4,18) 113.3439 -DE/DX = 0.0 ! ! A15 A(16,4,18) 99.0699 -DE/DX = 0.0 ! ! A16 A(2,7,5) 117.0023 -DE/DX = 0.0 ! ! A17 A(2,7,11) 121.6094 -DE/DX = 0.0 ! ! A18 A(5,7,11) 121.3786 -DE/DX = 0.0 ! ! A19 A(3,8,10) 121.6886 -DE/DX = 0.0 ! ! A20 A(3,8,12) 116.999 -DE/DX = 0.0 ! ! A21 A(10,8,12) 121.3092 -DE/DX = 0.0 ! ! A22 A(8,10,11) 120.1831 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.8776 -DE/DX = 0.0 ! ! A24 A(11,10,13) 117.9391 -DE/DX = 0.0 ! ! A25 A(7,11,10) 120.8244 -DE/DX = 0.0 ! ! A26 A(7,11,14) 121.5297 -DE/DX = 0.0 ! ! A27 A(10,11,14) 117.6459 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7417 -DE/DX = 0.0 ! ! A29 A(4,16,15) 121.9385 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.6568 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -1.9263 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 28.4315 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) -158.838 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.2388 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 172.1331 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -173.1771 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.8052 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 7.5214 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -173.5974 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.4574 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) -0.5763 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -22.5854 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 61.8144 -DE/DX = 0.0 ! ! D15 D(2,3,4,18) 166.3778 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 165.2204 -DE/DX = 0.0 ! ! D17 D(8,3,4,16) -110.3798 -DE/DX = 0.0 ! ! D18 D(8,3,4,18) -5.8163 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) 1.6913 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) -178.9475 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) 174.0959 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) -6.543 -DE/DX = 0.0 ! ! D23 D(3,4,16,15) -56.6317 -DE/DX = 0.0 ! ! D24 D(9,4,16,15) 66.9715 -DE/DX = 0.0 ! ! D25 D(18,4,16,15) 179.488 -DE/DX = 0.0 ! ! D26 D(2,7,11,10) 1.1533 -DE/DX = 0.0 ! ! D27 D(2,7,11,14) -178.8968 -DE/DX = 0.0 ! ! D28 D(5,7,11,10) 179.9857 -DE/DX = 0.0 ! ! D29 D(5,7,11,14) -0.0645 -DE/DX = 0.0 ! ! D30 D(3,8,10,11) -1.1703 -DE/DX = 0.0 ! ! D31 D(3,8,10,13) 178.9457 -DE/DX = 0.0 ! ! D32 D(12,8,10,11) 179.496 -DE/DX = 0.0 ! ! D33 D(12,8,10,13) -0.388 -DE/DX = 0.0 ! ! D34 D(8,10,11,7) -0.2773 -DE/DX = 0.0 ! ! D35 D(8,10,11,14) 179.771 -DE/DX = 0.0 ! ! D36 D(13,10,11,7) 179.6112 -DE/DX = 0.0 ! ! D37 D(13,10,11,14) -0.3405 -DE/DX = 0.0 ! ! D38 D(17,15,16,4) -104.3089 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626116 -1.067232 1.090084 2 6 0 -0.587741 -0.614304 0.639120 3 6 0 -0.877421 0.811387 0.523764 4 6 0 0.059307 1.750221 0.869432 5 1 0 -1.357264 -2.611374 0.207801 6 1 0 0.875754 -2.120626 1.097159 7 6 0 -1.577656 -1.549217 0.109178 8 6 0 -2.121089 1.210798 -0.125548 9 1 0 0.884130 1.562768 1.547221 10 6 0 -3.009808 0.297335 -0.583311 11 6 0 -2.728924 -1.117678 -0.458596 12 1 0 -2.310215 2.280986 -0.217321 13 1 0 -3.945758 0.591659 -1.052775 14 1 0 -3.474654 -1.816747 -0.837597 15 16 0 1.980929 -0.182749 -0.612927 16 8 0 1.467486 1.175861 -0.546071 17 8 0 3.249163 -0.680746 -0.185855 18 1 0 -0.042633 2.793800 0.595335 19 1 0 1.248131 -0.504493 1.778421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371846 0.000000 3 C 2.471953 1.459389 0.000000 4 C 2.882360 2.462253 1.370531 0.000000 5 H 2.663944 2.183229 3.470644 4.633351 0.000000 6 H 1.082593 2.149563 3.463972 3.962562 2.453194 7 C 2.459898 1.461107 2.496930 3.760841 1.089255 8 C 3.770188 2.503372 1.458713 2.456642 3.911975 9 H 2.681873 2.780413 2.171428 1.083914 4.923551 10 C 4.228739 2.862137 2.457018 3.693346 3.437636 11 C 3.695571 2.458257 2.848576 4.214586 2.134634 12 H 4.641326 3.476077 2.182161 2.660334 5.002402 13 H 5.314678 3.948814 3.456652 4.591045 4.306829 14 H 4.592825 3.458443 3.937767 5.303404 2.491511 15 S 2.349058 2.889970 3.232730 3.102643 4.208960 16 O 2.901099 2.972091 2.603071 2.077620 4.784421 17 O 2.942408 3.925153 4.445078 4.147097 5.010135 18 H 3.949629 3.451700 2.152198 1.083780 5.576230 19 H 1.085074 2.163444 2.797083 2.706159 3.700524 6 7 8 9 10 6 H 0.000000 7 C 2.705889 0.000000 8 C 4.644832 2.822782 0.000000 9 H 3.710797 4.220522 3.457366 0.000000 10 C 4.875254 2.437284 1.354173 4.615544 0.000000 11 C 4.052157 1.354256 2.429441 4.925673 1.448003 12 H 5.590388 3.913272 1.090639 3.719312 2.135007 13 H 5.935123 3.397262 2.138340 5.570534 1.087670 14 H 4.770919 2.136950 3.391929 6.008950 2.179469 15 S 2.810902 3.879716 4.359595 2.985974 5.013862 16 O 3.730574 4.138634 3.613299 2.207232 4.562823 17 O 3.058177 4.913193 5.693960 3.691922 6.347387 18 H 5.024624 4.631894 2.710268 1.811192 4.052860 19 H 1.792950 3.444255 4.233080 2.111756 4.934648 11 12 13 14 15 11 C 0.000000 12 H 3.432849 0.000000 13 H 2.180727 2.495358 0.000000 14 H 1.090162 4.304890 2.463465 0.000000 15 S 4.804229 4.963911 5.993229 5.699457 0.000000 16 O 4.783077 3.949734 5.468203 5.784932 1.453932 17 O 6.000235 6.299169 7.357816 6.850181 1.427869 18 H 4.860720 2.462786 4.774943 5.923615 3.796649 19 H 4.604042 4.940010 6.016120 5.556101 2.521717 16 17 18 19 16 O 0.000000 17 O 2.598292 0.000000 18 H 2.490179 4.849603 0.000000 19 H 2.876625 2.809550 3.734233 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 0.631611 -1.044220 1.105788 2 6 0 -0.584607 -0.606357 0.646383 3 6 0 -0.885430 0.815517 0.513743 4 6 0 0.042762 1.765822 0.850993 5 1 0 -1.336850 -2.614433 0.236197 6 1 0 0.889695 -2.095411 1.125733 7 6 0 -1.565508 -1.555303 0.124686 8 6 0 -2.130481 1.197333 -0.143455 9 1 0 0.867200 1.592890 1.533096 10 6 0 -3.010560 0.271487 -0.592959 11 6 0 -2.718645 -1.139674 -0.451107 12 1 0 -2.327957 2.264826 -0.248127 13 1 0 -3.947554 0.552793 -1.068286 14 1 0 -3.457682 -1.849080 -0.823959 15 16 0 1.983940 -0.168584 -0.603757 16 8 0 1.459401 1.186518 -0.554015 17 8 0 3.254960 -0.651348 -0.167575 18 1 0 -0.066817 2.805304 0.564549 19 1 0 1.247184 -0.468550 1.789205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112714 0.6908536 0.5919397 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.543428 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795507 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142510 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.089205 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839413 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823307 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.259788 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.069792 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852398 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.221130 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.055107 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856675 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801855 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638815 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633174 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852237 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821419 Mulliken charges: 1 1 C -0.543428 2 C 0.204493 3 C -0.142510 4 C -0.089205 5 H 0.160587 6 H 0.176693 7 C -0.259788 8 C -0.069792 9 H 0.147602 10 C -0.221130 11 C -0.055107 12 H 0.143325 13 H 0.154486 14 H 0.141274 15 S 1.198145 16 O -0.638815 17 O -0.633174 18 H 0.147763 19 H 0.178581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188154 2 C 0.204493 3 C -0.142510 4 C 0.206160 7 C -0.099201 8 C 0.073533 10 C -0.066643 11 C 0.086167 15 S 1.198145 16 O -0.638815 17 O -0.633174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8207 Y= 0.5582 Z= -0.3801 Tot= 2.9005 N-N= 3.373147036388D+02 E-N=-6.031462096803D+02 KE=-3.430468374504D+01 1|1| IMPERIAL COLLEGE-CHWS-105|FTS|RPM6|ZDO|C8H8O2S1|WLT113|14-Feb-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||WLT_tutorial_method 3_xylylene-SO2_frozen_TS_opt||0,1|C,0 .6261163413,-1.0672319076,1.0900841061|C,-0.5877410873,-0.614303909,0. 6391198804|C,-0.8774214006,0.8113869138,0.5237644164|C,0.0593068932,1. 7502208216,0.8694324315|H,-1.3572642655,-2.6113737914,0.2078009076|H,0 .875753669,-2.1206261189,1.0971588056|C,-1.5776563619,-1.5492167898,0. 1091784197|C,-2.1210891744,1.2107979357,-0.1255477096|H,0.8841301764,1 .5627676277,1.5472214455|C,-3.0098076211,0.2973346782,-0.5833113648|C, -2.7289236589,-1.117678286,-0.4585960905|H,-2.3102146532,2.2809861933, -0.2173205857|H,-3.9457579533,0.591659406,-1.0527750259|H,-3.474653792 5,-1.8167470235,-0.8375974516|S,1.9809288265,-0.1827494453,-0.61292732 65|O,1.4674856989,1.1758613957,-0.5460712061|O,3.2491627185,-0.6807461 925,-0.1858545254|H,-0.0426325607,2.7938002349,0.595335262|H,1.2481312 057,-0.5044927425,1.7784206114||Version=EM64W-G09RevD.01|State=1-A|HF= -0.0037278|RMSD=6.068e-009|RMSF=1.546e-006|Dipole=-1.1083495,0.2302666 ,-0.1439381|PG=C01 [X(C8H8O2S1)]||@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 17:06:54 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_frozen_TS_opt.chk" ------------------------------------------------ WLT_tutorial_method 3_xylylene-SO2_frozen_TS_opt ------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6261163413,-1.0672319076,1.0900841061 C,0,-0.5877410873,-0.614303909,0.6391198804 C,0,-0.8774214006,0.8113869138,0.5237644164 C,0,0.0593068932,1.7502208216,0.8694324315 H,0,-1.3572642655,-2.6113737914,0.2078009076 H,0,0.875753669,-2.1206261189,1.0971588056 C,0,-1.5776563619,-1.5492167898,0.1091784197 C,0,-2.1210891744,1.2107979357,-0.1255477096 H,0,0.8841301764,1.5627676277,1.5472214455 C,0,-3.0098076211,0.2973346782,-0.5833113648 C,0,-2.7289236589,-1.117678286,-0.4585960905 H,0,-2.3102146532,2.2809861933,-0.2173205857 H,0,-3.9457579533,0.591659406,-1.0527750259 H,0,-3.4746537925,-1.8167470235,-0.8375974516 S,0,1.9809288265,-0.1827494453,-0.6129273265 O,0,1.4674856989,1.1758613957,-0.5460712061 O,0,3.2491627185,-0.6807461925,-0.1858545254 H,0,-0.0426325607,2.7938002349,0.595335262 H,0,1.2481312057,-0.5044927425,1.7784206114 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3718 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0826 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0851 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4594 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4611 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3705 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4587 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0839 calculate D2E/DX2 analytically ! ! R9 R(4,16) 2.0776 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0838 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3543 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3542 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.448 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.8326 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 122.993 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 111.6107 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6113 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4945 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.5124 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.9036 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.158 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.4923 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 124.011 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 95.8568 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 122.1089 calculate D2E/DX2 analytically ! ! A13 A(9,4,16) 82.0941 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 113.3439 calculate D2E/DX2 analytically ! ! A15 A(16,4,18) 99.0699 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 117.0023 calculate D2E/DX2 analytically ! ! A17 A(2,7,11) 121.6094 calculate D2E/DX2 analytically ! ! A18 A(5,7,11) 121.3786 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 121.6886 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 116.999 calculate D2E/DX2 analytically ! ! A21 A(10,8,12) 121.3092 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 120.1831 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.8776 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 117.9391 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.8244 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.5297 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 117.6459 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7417 calculate D2E/DX2 analytically ! ! A29 A(4,16,15) 121.9385 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -174.6568 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -1.9263 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 28.4315 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) -158.838 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.2388 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 172.1331 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) -173.1771 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -0.8052 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) 7.5214 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) -173.5974 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -179.4574 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) -0.5763 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -22.5854 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) 61.8144 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) 166.3778 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 165.2204 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,16) -110.3798 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,18) -5.8163 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) 1.6913 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) -178.9475 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) 174.0959 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) -6.543 calculate D2E/DX2 analytically ! ! D23 D(3,4,16,15) -56.6317 calculate D2E/DX2 analytically ! ! D24 D(9,4,16,15) 66.9715 calculate D2E/DX2 analytically ! ! D25 D(18,4,16,15) 179.488 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,10) 1.1533 calculate D2E/DX2 analytically ! ! D27 D(2,7,11,14) -178.8968 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,10) 179.9857 calculate D2E/DX2 analytically ! ! D29 D(5,7,11,14) -0.0645 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,11) -1.1703 calculate D2E/DX2 analytically ! ! D31 D(3,8,10,13) 178.9457 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,11) 179.496 calculate D2E/DX2 analytically ! ! D33 D(12,8,10,13) -0.388 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,7) -0.2773 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,14) 179.771 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,7) 179.6112 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,14) -0.3405 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,4) -104.3089 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626116 -1.067232 1.090084 2 6 0 -0.587741 -0.614304 0.639120 3 6 0 -0.877421 0.811387 0.523764 4 6 0 0.059307 1.750221 0.869432 5 1 0 -1.357264 -2.611374 0.207801 6 1 0 0.875754 -2.120626 1.097159 7 6 0 -1.577656 -1.549217 0.109178 8 6 0 -2.121089 1.210798 -0.125548 9 1 0 0.884130 1.562768 1.547221 10 6 0 -3.009808 0.297335 -0.583311 11 6 0 -2.728924 -1.117678 -0.458596 12 1 0 -2.310215 2.280986 -0.217321 13 1 0 -3.945758 0.591659 -1.052775 14 1 0 -3.474654 -1.816747 -0.837597 15 16 0 1.980929 -0.182749 -0.612927 16 8 0 1.467486 1.175861 -0.546071 17 8 0 3.249163 -0.680746 -0.185855 18 1 0 -0.042633 2.793800 0.595335 19 1 0 1.248131 -0.504493 1.778421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371846 0.000000 3 C 2.471953 1.459389 0.000000 4 C 2.882360 2.462253 1.370531 0.000000 5 H 2.663944 2.183229 3.470644 4.633351 0.000000 6 H 1.082593 2.149563 3.463972 3.962562 2.453194 7 C 2.459898 1.461107 2.496930 3.760841 1.089255 8 C 3.770188 2.503372 1.458713 2.456642 3.911975 9 H 2.681873 2.780413 2.171428 1.083914 4.923551 10 C 4.228739 2.862137 2.457018 3.693346 3.437636 11 C 3.695571 2.458257 2.848576 4.214586 2.134634 12 H 4.641326 3.476077 2.182161 2.660334 5.002402 13 H 5.314678 3.948814 3.456652 4.591045 4.306829 14 H 4.592825 3.458443 3.937767 5.303404 2.491511 15 S 2.349058 2.889970 3.232730 3.102643 4.208960 16 O 2.901099 2.972091 2.603071 2.077620 4.784421 17 O 2.942408 3.925153 4.445078 4.147097 5.010135 18 H 3.949629 3.451700 2.152198 1.083780 5.576230 19 H 1.085074 2.163444 2.797083 2.706159 3.700524 6 7 8 9 10 6 H 0.000000 7 C 2.705889 0.000000 8 C 4.644832 2.822782 0.000000 9 H 3.710797 4.220522 3.457366 0.000000 10 C 4.875254 2.437284 1.354173 4.615544 0.000000 11 C 4.052157 1.354256 2.429441 4.925673 1.448003 12 H 5.590388 3.913272 1.090639 3.719312 2.135007 13 H 5.935123 3.397262 2.138340 5.570534 1.087670 14 H 4.770919 2.136950 3.391929 6.008950 2.179469 15 S 2.810902 3.879716 4.359595 2.985974 5.013862 16 O 3.730574 4.138634 3.613299 2.207232 4.562823 17 O 3.058177 4.913193 5.693960 3.691922 6.347387 18 H 5.024624 4.631894 2.710268 1.811192 4.052860 19 H 1.792950 3.444255 4.233080 2.111756 4.934648 11 12 13 14 15 11 C 0.000000 12 H 3.432849 0.000000 13 H 2.180727 2.495358 0.000000 14 H 1.090162 4.304890 2.463465 0.000000 15 S 4.804229 4.963911 5.993229 5.699457 0.000000 16 O 4.783077 3.949734 5.468203 5.784932 1.453932 17 O 6.000235 6.299169 7.357816 6.850181 1.427869 18 H 4.860720 2.462786 4.774943 5.923615 3.796649 19 H 4.604042 4.940010 6.016120 5.556101 2.521717 16 17 18 19 16 O 0.000000 17 O 2.598292 0.000000 18 H 2.490179 4.849603 0.000000 19 H 2.876625 2.809550 3.734233 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 0.631611 -1.044220 1.105788 2 6 0 -0.584607 -0.606357 0.646383 3 6 0 -0.885430 0.815517 0.513743 4 6 0 0.042762 1.765822 0.850993 5 1 0 -1.336850 -2.614433 0.236197 6 1 0 0.889695 -2.095411 1.125733 7 6 0 -1.565508 -1.555303 0.124686 8 6 0 -2.130481 1.197333 -0.143455 9 1 0 0.867200 1.592890 1.533096 10 6 0 -3.010560 0.271487 -0.592959 11 6 0 -2.718645 -1.139674 -0.451107 12 1 0 -2.327957 2.264826 -0.248127 13 1 0 -3.947554 0.552793 -1.068286 14 1 0 -3.457682 -1.849080 -0.823959 15 16 0 1.983940 -0.168584 -0.603757 16 8 0 1.459401 1.186518 -0.554015 17 8 0 3.254960 -0.651348 -0.167575 18 1 0 -0.066817 2.805304 0.564549 19 1 0 1.247184 -0.468550 1.789205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112714 0.6908536 0.5919397 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3147036388 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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\WLT_tutorial_method 3_xylylene-SO2_frozen_TS_opt.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) = -0.372778064002E-02 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.543428 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795507 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142510 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.089205 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839413 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823307 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.259788 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.069792 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852398 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.221130 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.055107 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856675 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801855 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638815 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633174 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852237 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821419 Mulliken charges: 1 1 C -0.543428 2 C 0.204493 3 C -0.142510 4 C -0.089205 5 H 0.160587 6 H 0.176693 7 C -0.259788 8 C -0.069792 9 H 0.147602 10 C -0.221130 11 C -0.055107 12 H 0.143325 13 H 0.154486 14 H 0.141274 15 S 1.198145 16 O -0.638815 17 O -0.633174 18 H 0.147763 19 H 0.178581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188154 2 C 0.204493 3 C -0.142510 4 C 0.206160 7 C -0.099201 8 C 0.073533 10 C -0.066643 11 C 0.086167 15 S 1.198145 16 O -0.638815 17 O -0.633174 APT charges: 1 1 C -0.885544 2 C 0.488851 3 C -0.430040 4 C 0.039248 5 H 0.183924 6 H 0.227731 7 C -0.407782 8 C 0.039137 9 H 0.129433 10 C -0.438945 11 C 0.118567 12 H 0.161261 13 H 0.201002 14 H 0.172900 15 S 1.399849 16 O -0.536312 17 O -0.835871 18 H 0.185749 19 H 0.186822 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.470991 2 C 0.488851 3 C -0.430040 4 C 0.354430 7 C -0.223857 8 C 0.200398 10 C -0.237943 11 C 0.291467 15 S 1.399849 16 O -0.536312 17 O -0.835871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8207 Y= 0.5582 Z= -0.3801 Tot= 2.9005 N-N= 3.373147036388D+02 E-N=-6.031462096692D+02 KE=-3.430468374562D+01 Exact polarizability: 159.961 -11.125 117.260 17.460 0.061 47.188 Approx polarizability: 127.253 -14.940 106.600 18.817 -1.835 37.925 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.4756 -1.6441 -0.7267 -0.3334 0.0769 0.4714 Low frequencies --- 1.3213 66.1075 95.9956 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2661209 37.4149430 41.2786178 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.4756 66.1075 95.9956 Red. masses -- 7.2526 7.5110 5.8488 Frc consts -- 0.5279 0.0193 0.0318 IR Inten -- 33.3466 3.0365 0.9182 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.08 -0.27 0.02 0.07 0.13 0.04 0.07 0.15 2 6 0.00 0.02 -0.06 0.01 0.03 0.12 0.06 0.05 0.09 3 6 0.02 -0.06 -0.06 0.01 0.01 0.03 0.02 0.04 0.13 4 6 0.31 -0.10 -0.29 -0.03 0.04 0.10 0.04 0.05 0.03 5 1 0.00 0.02 0.03 0.00 -0.01 0.29 0.24 0.04 -0.21 6 1 0.14 0.06 -0.26 0.04 0.07 0.18 0.06 0.07 0.18 7 6 0.02 0.02 0.02 0.04 -0.01 0.14 0.18 0.04 -0.12 8 6 0.05 -0.01 0.01 0.10 -0.03 -0.16 -0.01 0.03 0.17 9 1 -0.02 -0.04 0.14 -0.12 0.06 0.21 0.12 0.07 -0.06 10 6 0.01 -0.01 0.02 0.16 -0.06 -0.21 0.11 0.02 -0.03 11 6 -0.01 0.02 0.01 0.11 -0.05 -0.03 0.22 0.02 -0.22 12 1 0.05 -0.01 0.02 0.12 -0.04 -0.27 -0.11 0.03 0.33 13 1 0.00 0.03 0.05 0.23 -0.09 -0.38 0.11 0.00 -0.04 14 1 0.00 0.00 0.03 0.14 -0.08 -0.04 0.34 0.01 -0.43 15 16 -0.12 -0.04 0.11 -0.13 0.06 0.00 -0.13 -0.10 0.00 16 8 -0.23 0.06 0.24 0.04 0.11 0.24 -0.18 -0.11 -0.17 17 8 -0.02 0.05 0.02 -0.12 -0.22 -0.34 -0.09 0.04 0.03 18 1 0.39 -0.14 -0.47 -0.01 0.03 0.07 0.01 0.05 0.02 19 1 -0.04 -0.06 0.07 0.03 0.11 0.08 0.01 0.09 0.17 4 5 6 A A A Frequencies -- 107.7656 158.3312 218.2812 Red. masses -- 4.9995 13.1331 5.5488 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9420 6.9554 38.8088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 -0.18 -0.13 0.32 2 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 -0.05 -0.10 0.06 3 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 0.09 -0.09 -0.07 4 6 0.07 -0.10 0.12 0.07 -0.03 0.05 0.18 -0.11 -0.22 5 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 -0.03 -0.06 -0.21 6 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 -0.17 -0.13 0.37 7 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 -0.03 -0.05 -0.09 8 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 0.06 -0.03 0.03 9 1 0.06 -0.16 0.12 0.11 -0.06 0.00 0.12 -0.06 -0.13 10 6 0.14 0.07 -0.16 0.09 -0.05 0.04 -0.03 0.02 0.10 11 6 -0.04 0.05 0.04 0.05 -0.05 0.08 -0.02 0.01 -0.06 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 0.09 -0.02 0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 -0.08 0.08 0.25 14 1 -0.11 0.09 0.08 0.00 -0.05 0.16 -0.01 0.05 -0.16 15 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 -0.01 0.13 0.06 16 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 0.04 0.13 -0.09 17 8 0.03 0.25 0.04 -0.47 -0.23 0.49 -0.04 0.00 -0.08 18 1 0.11 -0.09 0.17 0.04 -0.01 0.13 0.22 -0.13 -0.33 19 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 -0.15 -0.08 0.22 7 8 9 A A A Frequencies -- 239.2781 291.7964 303.9951 Red. masses -- 3.7024 10.5482 10.8903 Frc consts -- 0.1249 0.5292 0.5930 IR Inten -- 8.2804 42.1460 109.5663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 -0.05 0.12 0.18 2 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 3 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 4 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 5 1 -0.22 0.00 0.38 -0.04 0.00 0.05 0.10 0.03 -0.16 6 1 0.00 0.00 -0.16 0.11 -0.08 -0.43 0.03 0.15 0.34 7 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 8 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 9 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 10 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 11 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 12 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 13 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 14 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 15 16 0.08 0.04 -0.04 0.08 0.16 0.30 0.25 0.13 -0.20 16 8 0.05 0.03 -0.01 -0.26 0.00 -0.39 -0.47 -0.19 0.20 17 8 0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 -0.22 0.09 18 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 19 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 10 11 12 A A A Frequencies -- 348.0423 419.6477 436.5495 Red. masses -- 2.7377 2.6536 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.5996 4.4515 8.3255 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 2 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 3 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 -0.07 -0.15 4 6 0.10 -0.21 0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 5 1 -0.04 -0.03 0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 6 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 7 6 -0.03 -0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 8 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 9 1 0.06 -0.48 0.10 0.04 -0.28 0.13 -0.11 0.08 0.06 10 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 -0.07 0.05 0.12 11 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 14 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 0.01 16 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 -0.02 -0.01 0.00 17 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 18 1 0.29 -0.14 0.30 0.36 0.04 0.22 -0.20 0.02 0.09 19 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 13 14 15 A A A Frequencies -- 448.2566 489.3905 558.2134 Red. masses -- 2.8237 4.8020 6.7801 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6031 0.5127 1.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.07 -0.14 0.15 -0.09 0.15 0.00 0.09 2 6 -0.09 -0.02 0.22 -0.18 -0.02 -0.08 0.15 0.05 0.05 3 6 -0.10 -0.03 0.19 0.15 0.07 0.10 0.16 0.02 0.06 4 6 -0.03 -0.03 -0.02 0.07 0.20 0.04 0.12 0.08 0.09 5 1 0.16 0.01 -0.39 -0.03 -0.11 -0.03 -0.13 0.31 0.00 6 1 0.14 0.05 -0.26 0.03 0.20 0.05 0.13 0.00 0.11 7 6 0.02 0.02 -0.06 -0.13 -0.14 -0.06 -0.12 0.33 -0.05 8 6 0.07 -0.02 -0.14 0.18 -0.06 0.07 0.03 -0.35 0.02 9 1 -0.07 0.08 0.05 0.15 0.41 0.00 0.14 0.10 0.08 10 6 -0.07 0.01 0.08 0.17 -0.08 0.11 -0.24 -0.08 -0.12 11 6 0.00 0.02 -0.02 -0.12 -0.16 -0.08 -0.25 -0.04 -0.13 12 1 0.30 -0.01 -0.52 0.11 -0.08 -0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 0.18 0.08 0.14 -0.18 0.17 -0.07 14 1 0.11 0.02 -0.24 -0.18 -0.03 -0.17 -0.10 -0.22 -0.05 15 16 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 16 8 0.04 0.02 -0.04 -0.02 -0.02 0.01 0.00 0.01 -0.01 17 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.05 -0.09 -0.29 -0.11 0.16 -0.07 0.07 0.09 0.12 19 1 0.05 -0.02 -0.01 -0.28 0.36 -0.13 0.15 -0.01 0.10 16 17 18 A A A Frequencies -- 707.5203 712.6723 747.4891 Red. masses -- 1.4174 1.7332 1.1258 Frc consts -- 0.4181 0.5186 0.3706 IR Inten -- 21.3760 0.6793 7.5473 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 2 6 -0.05 -0.01 0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 3 6 0.05 -0.01 -0.11 0.07 0.00 -0.14 -0.02 0.01 0.05 4 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 5 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 6 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 7 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 8 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 9 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 10 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 11 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 13 1 -0.03 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7911 822.3760 855.4630 Red. masses -- 1.2854 5.2320 2.8851 Frc consts -- 0.5015 2.0848 1.2440 IR Inten -- 51.7229 5.3796 28.5694 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 2 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 4 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 5 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 6 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 7 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 8 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 9 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 10 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 11 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 14 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.02 18 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 19 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 22 23 24 A A A Frequencies -- 893.3804 897.8460 945.4778 Red. masses -- 4.4455 1.6019 1.5383 Frc consts -- 2.0905 0.7608 0.8102 IR Inten -- 84.2587 16.4701 6.3015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 -0.04 0.02 0.01 0.00 0.05 0.11 0.05 2 6 -0.02 0.05 0.00 -0.04 -0.01 0.08 0.03 0.02 -0.02 3 6 0.04 -0.06 -0.05 0.03 0.00 -0.06 0.02 0.00 0.01 4 6 -0.06 -0.11 -0.02 0.00 0.03 0.00 0.06 -0.04 0.06 5 1 -0.03 0.13 0.33 -0.31 -0.04 0.53 -0.08 -0.09 0.02 6 1 -0.03 0.09 -0.35 -0.10 -0.02 0.02 -0.42 -0.05 -0.18 7 6 0.06 0.12 -0.03 0.04 -0.04 -0.11 -0.02 -0.10 -0.03 8 6 0.06 -0.09 0.07 -0.04 0.00 0.07 -0.03 0.04 -0.05 9 1 0.05 -0.10 -0.16 -0.08 -0.04 0.08 0.17 0.38 -0.02 10 6 0.01 0.00 0.07 -0.04 0.00 0.06 -0.04 0.02 0.00 11 6 0.04 0.01 0.00 0.03 0.00 -0.07 -0.03 -0.02 0.01 12 1 0.25 -0.07 -0.09 0.22 0.00 -0.42 -0.10 0.04 0.12 13 1 0.21 0.10 -0.26 0.16 0.01 -0.32 -0.01 -0.03 -0.11 14 1 0.08 -0.06 0.08 -0.20 0.03 0.33 -0.02 0.06 -0.18 15 16 0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 0.01 0.00 16 8 0.10 -0.29 0.03 -0.02 0.05 -0.01 0.01 -0.02 0.00 17 8 -0.19 0.09 -0.06 0.04 -0.02 0.01 -0.01 0.01 0.00 18 1 0.05 -0.17 -0.30 0.03 0.06 0.10 -0.23 -0.12 -0.20 19 1 0.14 0.12 -0.31 0.15 -0.07 -0.06 0.46 -0.40 0.05 25 26 27 A A A Frequencies -- 955.6365 962.5815 985.6936 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0088 1.4710 3.7750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 2 6 -0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 0.02 3 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 0.01 0.00 -0.02 4 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 0.01 -0.01 0.01 5 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 -0.18 0.01 0.38 6 1 0.30 0.04 0.12 -0.04 -0.01 0.00 0.06 0.01 -0.02 7 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 0.05 0.01 -0.09 8 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 -0.04 0.01 0.07 9 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 0.01 0.05 0.02 10 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 0.06 0.00 -0.12 11 6 0.00 -0.02 0.01 -0.03 0.02 0.07 -0.07 0.00 0.14 12 1 -0.21 0.06 0.17 -0.23 -0.03 0.55 0.13 0.01 -0.28 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 -0.23 -0.02 0.43 14 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 0.30 -0.01 -0.57 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 -0.04 -0.01 -0.01 19 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 0.01 0.05 -0.07 28 29 30 A A A Frequencies -- 1040.5481 1058.0143 1106.3704 Red. masses -- 1.3832 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5348 19.8474 4.0104 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 -0.02 -0.01 2 6 -0.02 0.00 0.04 0.00 0.00 -0.01 0.01 0.04 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 -0.03 0.01 4 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 -0.01 0.01 -0.01 5 1 -0.07 -0.02 0.07 0.01 0.00 0.01 0.53 0.07 0.28 6 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 0.05 0.00 0.05 7 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 -0.06 0.01 8 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.01 0.06 0.00 9 1 -0.07 0.02 0.10 -0.43 0.16 0.56 -0.02 -0.05 -0.01 10 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 0.13 -0.05 11 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 0.49 0.18 0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 -0.04 0.34 -0.02 14 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 -0.29 0.03 15 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 17 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 0.01 0.00 0.00 18 1 -0.06 0.04 0.11 -0.38 0.10 0.47 0.05 0.02 0.02 19 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 -0.06 0.02 0.02 31 32 33 A A A Frequencies -- 1166.9203 1178.5447 1194.4470 Red. masses -- 1.3700 11.5561 1.0587 Frc consts -- 1.0991 9.4570 0.8900 IR Inten -- 11.9776 266.7415 1.8180 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 2 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 3 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 4 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 5 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 -0.24 -0.08 -0.12 6 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 7 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 8 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 9 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 10 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 13 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 14 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 15 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 18 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 -0.01 -0.01 19 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 34 35 36 A A A Frequencies -- 1271.4438 1301.9237 1322.5878 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0053 27.1068 23.0309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 2 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 3 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 4 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 5 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 6 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 7 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 8 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 9 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 10 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 11 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 19 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6743 1382.1772 1448.0982 Red. masses -- 1.9048 1.9546 6.5213 Frc consts -- 2.0748 2.2001 8.0572 IR Inten -- 7.2001 14.5281 16.7573 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 -0.05 -0.02 -0.03 2 6 0.04 0.09 0.03 0.04 0.09 0.02 0.11 0.35 0.06 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 0.25 -0.28 0.12 4 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 -0.05 0.01 -0.02 5 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 0.07 -0.02 0.04 6 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 0.22 0.09 0.10 7 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 -0.18 -0.15 -0.09 8 6 0.10 -0.06 0.05 0.05 0.02 0.03 -0.22 0.06 -0.12 9 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 -0.02 -0.12 -0.02 10 6 0.03 0.07 0.01 -0.04 0.14 -0.02 0.07 -0.18 0.03 11 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 0.19 0.00 12 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 0.15 0.39 0.08 14 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 0.29 -0.25 0.14 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.03 0.20 0.29 0.03 0.17 0.22 0.02 0.09 19 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 -0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1572.7316 1651.0878 1658.8130 Red. masses -- 8.3361 9.6259 9.8552 Frc consts -- 12.1485 15.4608 15.9776 IR Inten -- 140.3356 98.4454 18.0527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 2 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 5 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 6 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 7 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 8 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 9 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 10 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 11 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 19 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 43 44 45 A A A Frequencies -- 1734.2725 2707.7569 2709.9275 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0370 4.7355 4.7331 IR Inten -- 48.6725 34.7899 63.6368 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 2 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 5 1 -0.04 -0.18 -0.02 0.00 0.01 0.00 0.01 -0.05 0.01 6 1 0.00 -0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 7 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 10 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 0.09 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.02 -0.27 0.01 0.00 0.00 0.00 0.01 0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 19 1 0.02 -0.01 -0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 46 47 48 A A A Frequencies -- 2743.8968 2746.8364 2756.4937 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5801 50.1978 71.8331 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 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 6 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 7 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 8 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 9 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 10 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 11 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2234 2765.5636 2776.0042 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1647 209.4860 111.9611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 5 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 6 1 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 7 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 9 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 10 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 11 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 12 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.69 0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 19 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.313602612.335253048.86003 X 0.99981 0.00228 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01127 0.69085 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.6 (Joules/Mol) 82.76782 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.12 155.05 227.80 314.06 (Kelvin) 344.27 419.83 437.38 500.75 603.78 628.10 644.94 704.12 803.14 1017.96 1025.38 1075.47 1170.86 1183.21 1230.82 1285.37 1291.80 1360.33 1374.95 1384.94 1418.19 1497.11 1522.24 1591.82 1678.94 1695.66 1718.54 1829.32 1873.18 1902.91 1956.27 1988.64 2083.49 2262.81 2375.54 2386.66 2495.23 3895.85 3898.98 3947.85 3952.08 3965.97 3972.78 3979.02 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857108D-44 -44.066964 -101.467935 Total V=0 0.400129D+17 16.602200 38.227978 Vib (Bot) 0.104621D-57 -57.980380 -133.504759 Vib (Bot) 1 0.312141D+01 0.494351 1.138285 Vib (Bot) 2 0.213951D+01 0.330314 0.760577 Vib (Bot) 3 0.190142D+01 0.279079 0.642603 Vib (Bot) 4 0.127750D+01 0.106362 0.244908 Vib (Bot) 5 0.906838D+00 -0.042470 -0.097791 Vib (Bot) 6 0.819738D+00 -0.086325 -0.198771 Vib (Bot) 7 0.654722D+00 -0.183943 -0.423544 Vib (Bot) 8 0.624178D+00 -0.204692 -0.471320 Vib (Bot) 9 0.530779D+00 -0.275086 -0.633410 Vib (Bot) 10 0.418534D+00 -0.378270 -0.870998 Vib (Bot) 11 0.397080D+00 -0.401122 -0.923618 Vib (Bot) 12 0.383106D+00 -0.416681 -0.959444 Vib (Bot) 13 0.338981D+00 -0.469824 -1.081811 Vib (Bot) 14 0.278913D+00 -0.554532 -1.276857 Vib (V=0) 0.488409D+03 2.688784 6.191154 Vib (V=0) 1 0.366120D+01 0.563624 1.297792 Vib (V=0) 2 0.269716D+01 0.430906 0.992199 Vib (V=0) 3 0.246607D+01 0.392005 0.902624 Vib (V=0) 4 0.187187D+01 0.272275 0.626936 Vib (V=0) 5 0.153555D+01 0.186263 0.428886 Vib (V=0) 6 0.146019D+01 0.164410 0.378568 Vib (V=0) 7 0.132381D+01 0.121825 0.280513 Vib (V=0) 8 0.129975D+01 0.113859 0.262171 Vib (V=0) 9 0.122920D+01 0.089621 0.206360 Vib (V=0) 10 0.115205D+01 0.061472 0.141544 Vib (V=0) 11 0.113849D+01 0.056330 0.129705 Vib (V=0) 12 0.112990D+01 0.053039 0.122126 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956978D+06 5.980902 13.771535 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004302 0.000000340 0.000000818 2 6 0.000004301 -0.000001994 0.000001978 3 6 0.000001228 0.000002459 0.000003797 4 6 -0.000001423 -0.000001878 -0.000003150 5 1 -0.000000110 0.000000006 0.000000146 6 1 -0.000000039 0.000000013 -0.000000257 7 6 -0.000001255 -0.000000401 -0.000000743 8 6 -0.000000934 -0.000000064 -0.000001230 9 1 -0.000001084 -0.000000383 0.000001255 10 6 0.000000245 0.000001376 0.000000083 11 6 0.000000955 -0.000001055 0.000000265 12 1 -0.000000099 -0.000000015 0.000000111 13 1 -0.000000012 0.000000017 0.000000097 14 1 -0.000000017 -0.000000027 0.000000071 15 16 0.000002308 0.000003659 -0.000003950 16 8 0.000000477 -0.000001701 -0.000000396 17 8 -0.000000978 0.000000093 0.000000937 18 1 0.000001128 -0.000000044 -0.000000289 19 1 -0.000000390 -0.000000401 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004302 RMS 0.000001546 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009278 RMS 0.000002160 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04910 0.00557 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04257 Eigenvalues --- 0.04717 0.06361 0.07158 0.08028 0.08477 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11379 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20325 0.24758 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27406 0.27553 0.27991 0.28044 Eigenvalues --- 0.31126 0.40350 0.41657 0.43523 0.45663 Eigenvalues --- 0.49731 0.64045 0.64522 0.67272 0.71105 Eigenvalues --- 0.96930 Eigenvectors required to have negative eigenvalues: R9 D3 D4 D13 R18 1 -0.74607 0.32288 0.27505 -0.21031 0.16773 D16 A28 R1 R4 R6 1 -0.16640 -0.15389 0.12884 -0.11362 0.11279 Angle between quadratic step and forces= 75.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59240 R2 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R3 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R4 2.75785 0.00000 0.00000 0.00000 0.00000 2.75785 R5 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R6 2.58993 0.00000 0.00000 0.00000 0.00000 2.58993 R7 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R8 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R9 3.92613 0.00000 0.00000 -0.00011 -0.00011 3.92602 R10 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R13 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R14 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R15 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R16 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R19 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A2 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A3 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 A4 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A5 2.10303 0.00000 0.00000 0.00000 0.00000 2.10303 A6 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A7 2.11017 0.00000 0.00000 -0.00001 -0.00001 2.11016 A8 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A9 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A10 2.16440 0.00000 0.00000 -0.00002 -0.00002 2.16438 A11 1.67302 0.00001 0.00000 0.00003 0.00003 1.67305 A12 2.13120 0.00000 0.00000 0.00001 0.00001 2.13122 A13 1.43281 0.00000 0.00000 0.00008 0.00008 1.43289 A14 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A15 1.72910 -0.00001 0.00000 -0.00007 -0.00007 1.72903 A16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A17 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A18 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A19 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A20 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A21 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A22 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A23 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A24 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A25 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A26 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A27 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A28 2.24697 0.00000 0.00000 0.00000 0.00000 2.24697 A29 2.12823 0.00001 0.00000 0.00000 0.00000 2.12823 D1 -3.04834 0.00000 0.00000 0.00004 0.00004 -3.04830 D2 -0.03362 0.00000 0.00000 0.00003 0.00003 -0.03359 D3 0.49622 0.00000 0.00000 0.00000 0.00000 0.49622 D4 -2.77225 0.00000 0.00000 -0.00001 -0.00001 -2.77225 D5 -0.00417 0.00000 0.00000 0.00002 0.00002 -0.00415 D6 3.00429 0.00000 0.00000 -0.00002 -0.00002 3.00427 D7 -3.02251 0.00000 0.00000 0.00002 0.00002 -3.02249 D8 -0.01405 0.00000 0.00000 -0.00002 -0.00002 -0.01407 D9 0.13127 0.00000 0.00000 0.00002 0.00002 0.13130 D10 -3.02985 0.00000 0.00000 0.00002 0.00002 -3.02983 D11 -3.13212 0.00000 0.00000 0.00002 0.00002 -3.13211 D12 -0.01006 0.00000 0.00000 0.00001 0.00001 -0.01004 D13 -0.39419 0.00000 0.00000 -0.00009 -0.00009 -0.39428 D14 1.07886 0.00001 0.00000 0.00002 0.00002 1.07889 D15 2.90384 0.00000 0.00000 -0.00004 -0.00004 2.90380 D16 2.88364 0.00000 0.00000 -0.00005 -0.00005 2.88359 D17 -1.92649 0.00001 0.00000 0.00006 0.00006 -1.92643 D18 -0.10151 0.00000 0.00000 0.00000 0.00000 -0.10151 D19 0.02952 0.00000 0.00000 0.00001 0.00001 0.02953 D20 -3.12322 0.00000 0.00000 0.00001 0.00001 -3.12322 D21 3.03855 0.00000 0.00000 -0.00003 -0.00003 3.03852 D22 -0.11420 0.00000 0.00000 -0.00003 -0.00003 -0.11423 D23 -0.98841 0.00000 0.00000 -0.00005 -0.00005 -0.98845 D24 1.16887 0.00000 0.00000 -0.00007 -0.00007 1.16881 D25 3.13266 0.00000 0.00000 -0.00005 -0.00005 3.13261 D26 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D27 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D28 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D29 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D30 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02043 D31 3.12319 0.00000 0.00000 -0.00001 -0.00001 3.12319 D32 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D33 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D34 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D35 3.13760 0.00000 0.00000 -0.00001 -0.00001 3.13759 D36 3.13481 0.00000 0.00000 0.00000 0.00000 3.13481 D37 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00595 D38 -1.82053 0.00000 0.00000 0.00012 0.00012 -1.82042 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000185 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-6.568498D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3718 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0826 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0851 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3705 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4587 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0839 -DE/DX = 0.0 ! ! R9 R(4,16) 2.0776 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0838 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0893 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3543 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3542 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0906 -DE/DX = 0.0 ! ! R15 R(10,11) 1.448 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0877 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.8326 -DE/DX = 0.0 ! ! A2 A(2,1,19) 122.993 -DE/DX = 0.0 ! ! A3 A(6,1,19) 111.6107 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6113 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4945 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5124 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9036 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.158 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.4923 -DE/DX = 0.0 ! ! A10 A(3,4,9) 124.011 -DE/DX = 0.0 ! ! A11 A(3,4,16) 95.8568 -DE/DX = 0.0 ! ! A12 A(3,4,18) 122.1089 -DE/DX = 0.0 ! ! A13 A(9,4,16) 82.0941 -DE/DX = 0.0 ! ! A14 A(9,4,18) 113.3439 -DE/DX = 0.0 ! ! A15 A(16,4,18) 99.0699 -DE/DX = 0.0 ! ! A16 A(2,7,5) 117.0023 -DE/DX = 0.0 ! ! A17 A(2,7,11) 121.6094 -DE/DX = 0.0 ! ! A18 A(5,7,11) 121.3786 -DE/DX = 0.0 ! ! A19 A(3,8,10) 121.6886 -DE/DX = 0.0 ! ! A20 A(3,8,12) 116.999 -DE/DX = 0.0 ! ! A21 A(10,8,12) 121.3092 -DE/DX = 0.0 ! ! A22 A(8,10,11) 120.1831 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.8776 -DE/DX = 0.0 ! ! A24 A(11,10,13) 117.9391 -DE/DX = 0.0 ! ! A25 A(7,11,10) 120.8244 -DE/DX = 0.0 ! ! A26 A(7,11,14) 121.5297 -DE/DX = 0.0 ! ! A27 A(10,11,14) 117.6459 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7417 -DE/DX = 0.0 ! ! A29 A(4,16,15) 121.9385 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.6568 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -1.9263 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 28.4315 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) -158.838 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.2388 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 172.1331 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -173.1771 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.8052 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) 7.5214 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) -173.5974 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.4574 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) -0.5763 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -22.5854 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 61.8144 -DE/DX = 0.0 ! ! D15 D(2,3,4,18) 166.3778 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 165.2204 -DE/DX = 0.0 ! ! D17 D(8,3,4,16) -110.3798 -DE/DX = 0.0 ! ! D18 D(8,3,4,18) -5.8163 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) 1.6913 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) -178.9475 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) 174.0959 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) -6.543 -DE/DX = 0.0 ! ! D23 D(3,4,16,15) -56.6317 -DE/DX = 0.0 ! ! D24 D(9,4,16,15) 66.9715 -DE/DX = 0.0 ! ! D25 D(18,4,16,15) 179.488 -DE/DX = 0.0 ! ! D26 D(2,7,11,10) 1.1533 -DE/DX = 0.0 ! ! D27 D(2,7,11,14) -178.8968 -DE/DX = 0.0 ! ! D28 D(5,7,11,10) 179.9857 -DE/DX = 0.0 ! ! D29 D(5,7,11,14) -0.0645 -DE/DX = 0.0 ! ! D30 D(3,8,10,11) -1.1703 -DE/DX = 0.0 ! ! D31 D(3,8,10,13) 178.9457 -DE/DX = 0.0 ! ! D32 D(12,8,10,11) 179.496 -DE/DX = 0.0 ! ! D33 D(12,8,10,13) -0.388 -DE/DX = 0.0 ! ! D34 D(8,10,11,7) -0.2773 -DE/DX = 0.0 ! ! D35 D(8,10,11,14) 179.771 -DE/DX = 0.0 ! ! D36 D(13,10,11,7) 179.6112 -DE/DX = 0.0 ! ! D37 D(13,10,11,14) -0.3405 -DE/DX = 0.0 ! ! D38 D(17,15,16,4) -104.3089 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-105|Freq|RPM6|ZDO|C8H8O2S1|WLT113|14-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||W LT_tutorial_method 3_xylylene-SO2_frozen_TS_opt||0,1|C,0.6261163413,-1 .0672319076,1.0900841061|C,-0.5877410873,-0.614303909,0.6391198804|C,- 0.8774214006,0.8113869138,0.5237644164|C,0.0593068932,1.7502208216,0.8 694324315|H,-1.3572642655,-2.6113737914,0.2078009076|H,0.875753669,-2. 1206261189,1.0971588056|C,-1.5776563619,-1.5492167898,0.1091784197|C,- 2.1210891744,1.2107979357,-0.1255477096|H,0.8841301764,1.5627676277,1. 5472214455|C,-3.0098076211,0.2973346782,-0.5833113648|C,-2.7289236589, -1.117678286,-0.4585960905|H,-2.3102146532,2.2809861933,-0.2173205857| H,-3.9457579533,0.591659406,-1.0527750259|H,-3.4746537925,-1.816747023 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00246,-0.00000380,0.00000142,0.00000188,0.00000315,0.00000011,0.,-0.00 000015,0.00000004,-0.00000001,0.00000026,0.00000126,0.00000040,0.00000 074,0.00000093,0.00000006,0.00000123,0.00000108,0.00000038,-0.00000126 ,-0.00000024,-0.00000138,-0.00000008,-0.00000096,0.00000105,-0.0000002 7,0.00000010,0.00000001,-0.00000011,0.00000001,-0.00000002,-0.00000010 ,0.00000002,0.00000003,-0.00000007,-0.00000231,-0.00000366,0.00000395, -0.00000048,0.00000170,0.00000040,0.00000098,-0.00000009,-0.00000094,- 0.00000113,0.00000004,0.00000029,0.00000039,0.00000040,-0.00000046|||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 17:07:00 2017.