Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6772. 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 21-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\cisbutadieneEXOTS_reopt .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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.90414 1.39113 -0.53662 C 0.39527 2.05595 0.57657 C 1.41956 0.00328 -0.39014 C 0.77567 -0.80048 0.68247 C -0.27005 -0.09665 1.45692 C -0.21637 1.28362 1.58527 C 2.40499 -0.44747 -1.17838 C 1.11563 -2.06834 0.95861 H 1.19652 1.94019 -1.43379 H 0.33207 3.1383 0.59936 H -0.74605 1.78507 2.39583 H -0.82079 -0.69784 2.18102 H 1.87821 -2.61401 0.42357 H 0.64569 -2.65229 1.7362 H 2.86101 0.14306 -1.96008 H 2.82436 -1.4412 -1.09837 S -1.61968 -0.12282 -0.43722 O -0.79486 0.81553 -1.21475 O -1.88378 -1.51083 -0.63229 Add virtual bond connecting atoms O18 and C1 Dist= 3.62D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4877 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.9178 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.41 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0844 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.34 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4794 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3873 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(8,14) 1.08 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.548 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.9682 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 95.8654 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 117.2132 calculate D2E/DX2 analytically ! ! A5 A(3,1,18) 93.5405 calculate D2E/DX2 analytically ! ! A6 A(9,1,18) 95.6025 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 117.9548 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 120.9623 calculate D2E/DX2 analytically ! ! A9 A(6,2,10) 120.4235 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 115.1666 calculate D2E/DX2 analytically ! ! A11 A(1,3,7) 120.7086 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 124.1208 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2475 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 123.3435 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 121.4025 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6322 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.2526 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.441 calculate D2E/DX2 analytically ! ! A19 A(2,6,5) 119.7089 calculate D2E/DX2 analytically ! ! A20 A(2,6,11) 119.3804 calculate D2E/DX2 analytically ! ! A21 A(5,6,11) 120.4991 calculate D2E/DX2 analytically ! ! A22 A(3,7,15) 123.5074 calculate D2E/DX2 analytically ! ! A23 A(3,7,16) 123.4153 calculate D2E/DX2 analytically ! ! A24 A(15,7,16) 113.0771 calculate D2E/DX2 analytically ! ! A25 A(4,8,13) 123.6917 calculate D2E/DX2 analytically ! ! A26 A(4,8,14) 123.2971 calculate D2E/DX2 analytically ! ! A27 A(13,8,14) 113.009 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6979 calculate D2E/DX2 analytically ! ! A29 A(1,18,17) 120.0751 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) -30.4685 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) 158.8005 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,6) 167.1206 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,10) -3.6104 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,6) 66.9777 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,10) -103.7533 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) 29.3345 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,7) -149.9631 calculate D2E/DX2 analytically ! ! D9 D(9,1,3,4) -167.6051 calculate D2E/DX2 analytically ! ! D10 D(9,1,3,7) 13.0973 calculate D2E/DX2 analytically ! ! D11 D(18,1,3,4) -69.4528 calculate D2E/DX2 analytically ! ! D12 D(18,1,3,7) 111.2495 calculate D2E/DX2 analytically ! ! D13 D(2,1,18,17) -64.2556 calculate D2E/DX2 analytically ! ! D14 D(3,1,18,17) 55.9466 calculate D2E/DX2 analytically ! ! D15 D(9,1,18,17) 173.7504 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,5) 1.2748 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,11) -171.401 calculate D2E/DX2 analytically ! ! D18 D(10,2,6,5) 172.0578 calculate D2E/DX2 analytically ! ! D19 D(10,2,6,11) -0.618 calculate D2E/DX2 analytically ! ! D20 D(1,3,4,5) -0.7451 calculate D2E/DX2 analytically ! ! D21 D(1,3,4,8) -179.8284 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,5) 178.5254 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,8) -0.5579 calculate D2E/DX2 analytically ! ! D24 D(1,3,7,15) -1.2372 calculate D2E/DX2 analytically ! ! D25 D(1,3,7,16) 178.8842 calculate D2E/DX2 analytically ! ! D26 D(4,3,7,15) 179.5307 calculate D2E/DX2 analytically ! ! D27 D(4,3,7,16) -0.3479 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -27.2846 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 174.2085 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,6) 151.8183 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,12) -6.6887 calculate D2E/DX2 analytically ! ! D32 D(3,4,8,13) -0.4291 calculate D2E/DX2 analytically ! ! D33 D(3,4,8,14) -179.8374 calculate D2E/DX2 analytically ! ! D34 D(5,4,8,13) -179.4577 calculate D2E/DX2 analytically ! ! D35 D(5,4,8,14) 1.134 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,2) 28.1659 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,11) -159.2415 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,2) -174.2381 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,11) -1.6455 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,1) -105.7157 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 0.904141 1.391127 -0.536619 2 6 0 0.395265 2.055951 0.576566 3 6 0 1.419561 0.003276 -0.390143 4 6 0 0.775668 -0.800482 0.682465 5 6 0 -0.270049 -0.096653 1.456921 6 6 0 -0.216372 1.283619 1.585266 7 6 0 2.404986 -0.447467 -1.178375 8 6 0 1.115631 -2.068339 0.958611 9 1 0 1.196522 1.940190 -1.433787 10 1 0 0.332072 3.138302 0.599363 11 1 0 -0.746052 1.785067 2.395825 12 1 0 -0.820792 -0.697838 2.181022 13 1 0 1.878206 -2.614006 0.423569 14 1 0 0.645692 -2.652286 1.736197 15 1 0 2.861011 0.143061 -1.960082 16 1 0 2.824361 -1.441198 -1.098372 17 16 0 -1.619679 -0.122820 -0.437221 18 8 0 -0.794862 0.815530 -1.214750 19 8 0 -1.883781 -1.510825 -0.632293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392884 0.000000 3 C 1.487697 2.489414 0.000000 4 C 2.511139 2.883597 1.486981 0.000000 5 C 2.750711 2.418961 2.505277 1.479419 0.000000 6 C 2.401979 1.409990 2.866670 2.478441 1.387265 7 C 2.458620 3.658674 1.339978 2.498404 3.771428 8 C 3.774698 4.204123 2.490602 1.341377 2.460888 9 H 1.091727 2.167241 2.211464 3.488112 3.828283 10 H 2.161097 1.084434 3.462679 3.964556 3.400425 11 H 3.387854 2.164645 3.953009 3.454895 2.156152 12 H 3.837283 3.411221 3.481613 2.192007 1.090442 13 H 4.232240 4.902144 2.778965 2.138103 3.466970 14 H 4.645608 4.855405 3.488869 2.134578 2.729072 15 H 2.722729 4.021646 2.135890 3.495995 4.640788 16 H 3.467690 4.575585 2.135780 2.789093 4.232339 17 S 2.944755 3.136050 3.042219 2.729581 2.325932 18 O 1.917755 2.482712 2.498680 2.945757 2.871469 19 O 4.025294 4.401963 3.641869 3.050548 2.994800 6 7 8 9 10 6 C 0.000000 7 C 4.184004 0.000000 8 C 3.660949 2.975966 0.000000 9 H 3.397357 2.688220 4.668877 0.000000 10 H 2.170863 4.507224 5.277512 2.513254 0.000000 11 H 1.090421 5.261953 4.514442 4.296927 2.494168 12 H 2.155556 4.664105 2.668763 4.908726 4.306589 13 H 4.574743 2.745471 1.079603 4.965397 5.959067 14 H 4.032032 4.055992 1.080036 5.607410 5.909455 15 H 4.831216 1.080624 4.056527 2.505431 4.681641 16 H 4.885959 1.081562 2.746679 3.767778 5.483213 17 S 2.835101 4.105196 3.635287 3.630447 3.939385 18 O 2.897214 3.440278 4.085362 2.297487 3.155354 19 O 3.937860 4.452242 3.440679 4.694695 5.295410 11 12 13 14 15 11 H 0.000000 12 H 2.493300 0.000000 13 H 5.488931 3.747657 0.000000 14 H 4.697038 2.483609 1.800985 0.000000 15 H 5.889059 5.604599 3.774800 5.136544 0.000000 16 H 5.946936 4.959249 2.141726 3.774667 1.803819 17 S 3.525536 2.797153 4.379745 4.031606 4.739871 18 O 3.738801 3.717825 4.646622 4.775880 3.791193 19 O 4.618098 3.115387 4.060098 3.648412 5.197251 16 17 18 19 16 H 0.000000 17 S 4.682385 0.000000 18 O 4.266748 1.471521 0.000000 19 O 4.731668 1.426310 2.633805 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 0.904141 1.391127 -0.536619 2 6 0 0.395265 2.055951 0.576566 3 6 0 1.419561 0.003276 -0.390143 4 6 0 0.775668 -0.800482 0.682465 5 6 0 -0.270049 -0.096653 1.456921 6 6 0 -0.216372 1.283619 1.585266 7 6 0 2.404986 -0.447467 -1.178375 8 6 0 1.115631 -2.068339 0.958611 9 1 0 1.196522 1.940190 -1.433787 10 1 0 0.332072 3.138302 0.599363 11 1 0 -0.746052 1.785067 2.395825 12 1 0 -0.820792 -0.697838 2.181022 13 1 0 1.878206 -2.614006 0.423569 14 1 0 0.645692 -2.652286 1.736197 15 1 0 2.861011 0.143061 -1.960082 16 1 0 2.824361 -1.441198 -1.098372 17 16 0 -1.619679 -0.122820 -0.437221 18 8 0 -0.794862 0.815530 -1.214750 19 8 0 -1.883781 -1.510825 -0.632293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953595 1.1017836 0.9365096 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 349.5560833646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953546468281E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0003 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=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.11D-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 -- -1.16841 -1.10721 -1.07131 -1.01436 -0.99007 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53934 -0.52507 -0.51867 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47189 -0.45401 -0.44350 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35010 -0.30767 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02236 0.02837 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13392 0.13872 0.15206 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19593 0.20802 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21468 0.21973 0.22277 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23893 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29772 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.339670 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021896 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930478 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345801 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005725 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.319844 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.358026 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856828 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833279 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863389 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832249 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.841044 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838985 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843400 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838870 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830033 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610771 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612413 Mulliken charges: 1 1 C 0.122702 2 C -0.339670 3 C -0.021896 4 C 0.069522 5 C -0.345801 6 C -0.005725 7 C -0.319844 8 C -0.358026 9 H 0.143172 10 H 0.166721 11 H 0.136611 12 H 0.167751 13 H 0.158956 14 H 0.161015 15 H 0.156600 16 H 0.161130 17 S 1.169967 18 O -0.610771 19 O -0.612413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265874 2 C -0.172949 3 C -0.021896 4 C 0.069522 5 C -0.178051 6 C 0.130886 7 C -0.002114 8 C -0.038056 17 S 1.169967 18 O -0.610771 19 O -0.612413 APT charges: 1 1 C 0.122702 2 C -0.339670 3 C -0.021896 4 C 0.069522 5 C -0.345801 6 C -0.005725 7 C -0.319844 8 C -0.358026 9 H 0.143172 10 H 0.166721 11 H 0.136611 12 H 0.167751 13 H 0.158956 14 H 0.161015 15 H 0.156600 16 H 0.161130 17 S 1.169967 18 O -0.610771 19 O -0.612413 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265874 2 C -0.172949 3 C -0.021896 4 C 0.069522 5 C -0.178051 6 C 0.130886 7 C -0.002114 8 C -0.038056 17 S 1.169967 18 O -0.610771 19 O -0.612413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6181 Y= 1.0771 Z= 1.4847 Tot= 1.9356 N-N= 3.495560833646D+02 E-N=-6.274456672038D+02 KE=-3.453934841468D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.754 17.933 123.305 -17.774 -5.505 75.230 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 -0.000009274 0.000011144 -0.000023553 2 6 0.000016913 -0.000005456 0.000021108 3 6 -0.000009541 0.000009665 0.000013989 4 6 0.000005112 -0.000002343 0.000000466 5 6 0.000005367 -0.000022105 -0.000019266 6 6 -0.000000826 0.000003743 0.000006453 7 6 -0.000000531 -0.000001043 -0.000002937 8 6 0.000002404 -0.000001915 0.000001880 9 1 -0.000005712 -0.000004035 0.000001484 10 1 -0.000004579 0.000001766 -0.000003572 11 1 -0.000004420 0.000000693 -0.000002402 12 1 -0.000001193 0.000000755 -0.000002329 13 1 -0.000000577 -0.000000012 0.000000412 14 1 0.000000526 0.000000094 -0.000000178 15 1 0.000000218 0.000000102 -0.000000346 16 1 0.000000125 -0.000000301 0.000000073 17 16 -0.000058685 0.000014377 0.000002316 18 8 0.000044743 -0.000007655 -0.000011040 19 8 0.000019930 0.000002529 0.000017441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058685 RMS 0.000012961 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051208 RMS 0.000011426 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07499 0.00215 0.01082 0.01161 0.01250 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02070 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05440 0.07220 0.07902 0.08500 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15126 0.16088 Eigenvalues --- 0.18493 0.22364 0.25906 0.26454 0.26828 Eigenvalues --- 0.26898 0.27049 0.27602 0.27924 0.28068 Eigenvalues --- 0.28540 0.36632 0.37089 0.39170 0.44804 Eigenvalues --- 0.50193 0.53857 0.62492 0.75610 0.76645 Eigenvalues --- 0.81659 Eigenvectors required to have negative eigenvalues: R4 R18 D28 D36 R5 1 0.76456 -0.23253 0.18919 -0.18348 0.16935 D37 R1 R11 D1 D30 1 -0.16462 -0.16228 -0.15564 0.15022 0.14113 RFO step: Lambda0=5.854731651D-09 Lambda=-1.33225514D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032655 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 0.00000 0.00000 -0.00003 -0.00003 2.63214 R2 2.81134 0.00000 0.00000 -0.00002 -0.00002 2.81132 R3 2.06306 0.00000 0.00000 -0.00002 -0.00002 2.06304 R4 3.62403 -0.00001 0.00000 0.00022 0.00022 3.62425 R5 2.66450 0.00001 0.00000 0.00004 0.00004 2.66454 R6 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R7 2.80999 -0.00001 0.00000 -0.00001 -0.00001 2.80997 R8 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R9 2.79570 -0.00001 0.00000 -0.00002 -0.00002 2.79568 R10 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62155 0.00002 0.00000 -0.00003 -0.00003 2.62153 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78077 0.00002 0.00000 0.00002 0.00002 2.78079 R19 2.69534 -0.00001 0.00000 0.00000 0.00000 2.69534 A1 2.08651 -0.00001 0.00000 -0.00004 -0.00004 2.08647 A2 2.11129 0.00002 0.00000 0.00005 0.00005 2.11134 A3 1.67317 -0.00001 0.00000 0.00023 0.00023 1.67339 A4 2.04576 -0.00001 0.00000 0.00004 0.00004 2.04579 A5 1.63259 0.00001 0.00000 -0.00024 -0.00024 1.63235 A6 1.66858 0.00000 0.00000 -0.00017 -0.00017 1.66841 A7 2.05870 -0.00001 0.00000 0.00002 0.00002 2.05872 A8 2.11119 0.00000 0.00000 -0.00002 -0.00002 2.11117 A9 2.10179 0.00001 0.00000 -0.00003 -0.00003 2.10176 A10 2.01004 0.00002 0.00000 0.00004 0.00004 2.01007 A11 2.10676 -0.00001 0.00000 -0.00002 -0.00002 2.10675 A12 2.16632 -0.00001 0.00000 -0.00002 -0.00002 2.16630 A13 2.01145 -0.00001 0.00000 -0.00001 -0.00001 2.01144 A14 2.15275 0.00001 0.00000 0.00002 0.00002 2.15277 A15 2.11887 0.00001 0.00000 -0.00001 -0.00001 2.11887 A16 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A17 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A18 2.10209 0.00000 0.00000 0.00003 0.00003 2.10212 A19 2.08932 0.00000 0.00000 -0.00002 -0.00002 2.08930 A20 2.08358 0.00000 0.00000 -0.00002 -0.00002 2.08356 A21 2.10311 0.00000 0.00000 0.00002 0.00002 2.10313 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28111 0.00001 0.00000 -0.00003 -0.00003 2.28108 A29 2.09571 -0.00001 0.00000 0.00012 0.00012 2.09583 D1 -0.53178 0.00000 0.00000 -0.00004 -0.00004 -0.53181 D2 2.77159 0.00000 0.00000 0.00018 0.00018 2.77177 D3 2.91680 0.00000 0.00000 -0.00023 -0.00023 2.91657 D4 -0.06301 0.00000 0.00000 -0.00001 -0.00001 -0.06303 D5 1.16898 0.00000 0.00000 -0.00018 -0.00018 1.16880 D6 -1.81084 0.00001 0.00000 0.00003 0.00003 -1.81080 D7 0.51198 0.00000 0.00000 -0.00004 -0.00004 0.51195 D8 -2.61735 0.00000 0.00000 -0.00013 -0.00013 -2.61748 D9 -2.92526 0.00001 0.00000 0.00016 0.00016 -2.92510 D10 0.22859 0.00000 0.00000 0.00006 0.00006 0.22865 D11 -1.21218 0.00001 0.00000 -0.00016 -0.00016 -1.21234 D12 1.94167 0.00001 0.00000 -0.00025 -0.00025 1.94142 D13 -1.12147 0.00005 0.00000 0.00110 0.00110 -1.12038 D14 0.97645 0.00004 0.00000 0.00105 0.00105 0.97750 D15 3.03252 0.00003 0.00000 0.00103 0.00103 3.03355 D16 0.02225 0.00001 0.00000 0.00008 0.00008 0.02233 D17 -2.99151 0.00001 0.00000 0.00020 0.00020 -2.99131 D18 3.00298 0.00000 0.00000 -0.00014 -0.00014 3.00284 D19 -0.01079 0.00000 0.00000 -0.00001 -0.00001 -0.01080 D20 -0.01300 0.00001 0.00000 0.00006 0.00006 -0.01294 D21 -3.13860 0.00000 0.00000 0.00012 0.00012 -3.13848 D22 3.11586 0.00001 0.00000 0.00016 0.00016 3.11602 D23 -0.00974 0.00000 0.00000 0.00022 0.00022 -0.00952 D24 -0.02159 0.00000 0.00000 0.00007 0.00007 -0.02153 D25 3.12212 0.00000 0.00000 0.00006 0.00006 3.12218 D26 3.13340 0.00000 0.00000 -0.00004 -0.00004 3.13336 D27 -0.00607 0.00000 0.00000 -0.00005 -0.00005 -0.00612 D28 -0.47621 -0.00001 0.00000 -0.00005 -0.00005 -0.47625 D29 3.04051 0.00000 0.00000 -0.00016 -0.00016 3.04035 D30 2.64973 0.00000 0.00000 -0.00010 -0.00010 2.64963 D31 -0.11674 0.00000 0.00000 -0.00021 -0.00021 -0.11695 D32 -0.00749 0.00000 0.00000 -0.00001 -0.00001 -0.00750 D33 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D34 -3.13213 0.00000 0.00000 0.00005 0.00005 -3.13208 D35 0.01979 0.00000 0.00000 0.00006 0.00006 0.01985 D36 0.49159 0.00000 0.00000 -0.00003 -0.00003 0.49156 D37 -2.77929 0.00000 0.00000 -0.00016 -0.00016 -2.77944 D38 -3.04103 0.00000 0.00000 0.00008 0.00008 -3.04095 D39 -0.02872 0.00000 0.00000 -0.00005 -0.00005 -0.02877 D40 -1.84509 0.00005 0.00000 0.00014 0.00014 -1.84494 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001974 0.001800 NO RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-6.368539D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904286 1.391168 -0.536573 2 6 0 0.395334 2.055896 0.576617 3 6 0 1.419669 0.003310 -0.390118 4 6 0 0.775732 -0.800513 0.682404 5 6 0 -0.270074 -0.096751 1.456783 6 6 0 -0.216442 1.283501 1.585215 7 6 0 2.405061 -0.447441 -1.178396 8 6 0 1.115761 -2.068343 0.958595 9 1 0 1.196582 1.940231 -1.433752 10 1 0 0.332001 3.138244 0.599414 11 1 0 -0.746332 1.784925 2.395654 12 1 0 -0.820959 -0.698013 2.180714 13 1 0 1.878434 -2.613956 0.423640 14 1 0 0.645772 -2.652320 1.736128 15 1 0 2.861107 0.143110 -1.960072 16 1 0 2.824385 -1.441197 -1.098457 17 16 0 -1.620054 -0.122331 -0.437274 18 8 0 -0.794550 0.815174 -1.215110 19 8 0 -1.884185 -1.510487 -0.631248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392870 0.000000 3 C 1.487689 2.489367 0.000000 4 C 2.511154 2.883567 1.486973 0.000000 5 C 2.750725 2.418955 2.505252 1.479410 0.000000 6 C 2.402000 1.410011 2.866651 2.478425 1.387251 7 C 2.458606 3.658656 1.339983 2.498389 3.771405 8 C 3.774714 4.204077 2.490609 1.341378 2.460875 9 H 1.091714 2.167248 2.211471 3.488110 3.828259 10 H 2.161076 1.084439 3.462659 3.964541 3.400407 11 H 3.387852 2.164653 3.953004 3.454909 2.156155 12 H 3.837289 3.411232 3.481586 2.191999 1.090443 13 H 4.232256 4.902091 2.778984 2.138103 3.466957 14 H 4.645621 4.855356 3.488870 2.134576 2.729056 15 H 2.722710 4.021639 2.135894 3.495983 4.640768 16 H 3.467677 4.575567 2.135784 2.789072 4.232312 17 S 2.944968 3.135991 3.042684 2.730093 2.326059 18 O 1.917870 2.483043 2.498499 2.945640 2.871532 19 O 4.025436 4.401617 3.642138 3.050394 2.993973 6 7 8 9 10 6 C 0.000000 7 C 4.184015 0.000000 8 C 3.660912 2.975962 0.000000 9 H 3.397366 2.688234 4.668889 0.000000 10 H 2.170867 4.507252 5.277484 2.513264 0.000000 11 H 1.090423 5.261993 4.514444 4.296905 2.494144 12 H 2.155564 4.664076 2.668757 4.908683 4.306587 13 H 4.574706 2.745478 1.079602 4.965426 5.959040 14 H 4.031982 4.055988 1.080035 5.607411 5.909417 15 H 4.831238 1.080623 4.056523 2.505454 4.681685 16 H 4.885970 1.081561 2.746666 3.767787 5.483249 17 S 2.834952 4.105668 3.635946 3.630506 3.939110 18 O 2.897475 3.439920 4.085212 2.297426 3.155672 19 O 3.937060 4.452759 3.440709 4.694954 5.294970 11 12 13 14 15 11 H 0.000000 12 H 2.493341 0.000000 13 H 5.488933 3.747648 0.000000 14 H 4.697029 2.483601 1.800986 0.000000 15 H 5.889102 5.604570 3.774804 5.136539 0.000000 16 H 5.946991 4.959215 2.141721 3.774659 1.803817 17 S 3.525124 2.797110 4.380501 4.032182 4.740272 18 O 3.739033 3.717802 4.646426 4.775756 3.790840 19 O 4.616989 3.114112 4.060509 3.648141 5.197879 16 17 18 19 16 H 0.000000 17 S 4.682907 0.000000 18 O 4.266322 1.471531 0.000000 19 O 4.732200 1.426313 2.633799 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 0.904002 1.391583 -0.535902 2 6 0 0.394673 2.055710 0.577474 3 6 0 1.419773 0.003819 -0.389925 4 6 0 0.775904 -0.800627 0.682170 5 6 0 -0.270237 -0.097489 1.456664 6 6 0 -0.217035 1.282727 1.585661 7 6 0 2.405426 -0.446320 -1.178226 8 6 0 1.116266 -2.068468 0.957905 9 1 0 1.196278 1.941095 -1.432813 10 1 0 0.331014 3.138030 0.600696 11 1 0 -0.747205 1.783667 2.396218 12 1 0 -0.821058 -0.699207 2.180264 13 1 0 1.879186 -2.613638 0.422852 14 1 0 0.646325 -2.652898 1.735126 15 1 0 2.861423 0.144681 -1.959590 16 1 0 2.825034 -1.439984 -1.098620 17 16 0 -1.619905 -0.122707 -0.437620 18 8 0 -0.794554 0.815357 -1.214946 19 8 0 -1.883590 -1.510863 -0.632197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954921 1.1016521 0.9364507 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 349.5553286385 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\cisbutadieneEXOTS_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000184 0.000058 -0.000115 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540095958E-02 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0003 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 0.000000045 0.000000076 0.000000074 2 6 0.000000056 0.000000011 -0.000000094 3 6 -0.000000002 -0.000000003 -0.000000007 4 6 -0.000000025 0.000000014 -0.000000012 5 6 0.000000079 0.000000063 0.000000073 6 6 -0.000000048 -0.000000117 0.000000031 7 6 0.000000001 -0.000000002 -0.000000001 8 6 -0.000000004 -0.000000008 0.000000000 9 1 -0.000000006 -0.000000002 0.000000000 10 1 -0.000000002 0.000000001 0.000000001 11 1 -0.000000003 -0.000000002 -0.000000004 12 1 -0.000000012 0.000000001 -0.000000017 13 1 0.000000001 0.000000001 -0.000000002 14 1 0.000000001 0.000000001 0.000000003 15 1 -0.000000001 -0.000000002 0.000000002 16 1 0.000000000 0.000000004 -0.000000001 17 16 0.000000037 0.000000036 -0.000000082 18 8 -0.000000098 -0.000000100 0.000000018 19 8 -0.000000022 0.000000028 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000117 RMS 0.000000040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000026 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.07502 0.00215 0.01082 0.01160 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01960 0.02070 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05441 0.07220 0.07902 0.08499 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15126 0.16088 Eigenvalues --- 0.18493 0.22364 0.25906 0.26454 0.26828 Eigenvalues --- 0.26898 0.27049 0.27602 0.27924 0.28068 Eigenvalues --- 0.28539 0.36632 0.37089 0.39170 0.44804 Eigenvalues --- 0.50193 0.53857 0.62492 0.75610 0.76645 Eigenvalues --- 0.81659 Eigenvectors required to have negative eigenvalues: R4 R18 D28 D36 R5 1 0.76454 -0.23253 0.18914 -0.18346 0.16936 D37 R1 R11 D1 D30 1 -0.16466 -0.16229 -0.15566 0.15017 0.14106 RFO step: Lambda0=3.951006189D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000184 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 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R2 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R3 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R4 3.62425 0.00000 0.00000 0.00000 0.00000 3.62425 R5 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R6 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R10 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62153 0.00000 0.00000 0.00000 0.00000 2.62153 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78079 0.00000 0.00000 0.00000 0.00000 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A2 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A3 1.67339 0.00000 0.00000 0.00000 0.00000 1.67340 A4 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A5 1.63235 0.00000 0.00000 0.00000 0.00000 1.63235 A6 1.66841 0.00000 0.00000 0.00000 0.00000 1.66841 A7 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A8 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A9 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A10 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A12 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A13 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A14 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A15 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A16 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A17 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A18 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A19 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A20 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A21 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 A29 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 D1 -0.53181 0.00000 0.00000 0.00000 0.00000 -0.53181 D2 2.77177 0.00000 0.00000 0.00000 0.00000 2.77177 D3 2.91657 0.00000 0.00000 0.00000 0.00000 2.91657 D4 -0.06303 0.00000 0.00000 0.00000 0.00000 -0.06303 D5 1.16880 0.00000 0.00000 0.00000 0.00000 1.16880 D6 -1.81080 0.00000 0.00000 0.00000 0.00000 -1.81080 D7 0.51195 0.00000 0.00000 0.00000 0.00000 0.51195 D8 -2.61748 0.00000 0.00000 0.00000 0.00000 -2.61748 D9 -2.92510 0.00000 0.00000 0.00000 0.00000 -2.92510 D10 0.22865 0.00000 0.00000 0.00000 0.00000 0.22865 D11 -1.21234 0.00000 0.00000 0.00000 0.00000 -1.21234 D12 1.94142 0.00000 0.00000 0.00000 0.00000 1.94142 D13 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12037 D14 0.97750 0.00000 0.00000 0.00000 0.00000 0.97750 D15 3.03355 0.00000 0.00000 0.00000 0.00000 3.03355 D16 0.02233 0.00000 0.00000 0.00000 0.00000 0.02233 D17 -2.99131 0.00000 0.00000 0.00000 0.00000 -2.99131 D18 3.00284 0.00000 0.00000 0.00000 0.00000 3.00284 D19 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D20 -0.01294 0.00000 0.00000 0.00000 0.00000 -0.01294 D21 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D22 3.11602 0.00000 0.00000 0.00000 0.00000 3.11602 D23 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D24 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D25 3.12218 0.00000 0.00000 0.00000 0.00000 3.12218 D26 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D27 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D28 -0.47625 0.00000 0.00000 0.00000 0.00000 -0.47625 D29 3.04035 0.00000 0.00000 0.00000 0.00000 3.04035 D30 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 D31 -0.11695 0.00000 0.00000 0.00000 0.00000 -0.11695 D32 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D33 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D34 -3.13208 0.00000 0.00000 0.00000 0.00000 -3.13208 D35 0.01985 0.00000 0.00000 0.00000 0.00000 0.01985 D36 0.49156 0.00000 0.00000 0.00000 0.00000 0.49156 D37 -2.77944 0.00000 0.00000 0.00000 0.00000 -2.77944 D38 -3.04095 0.00000 0.00000 0.00000 0.00000 -3.04095 D39 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02877 D40 -1.84494 0.00000 0.00000 0.00000 0.00000 -1.84495 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-3.252123D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4877 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,18) 1.9179 -DE/DX = 0.0 ! ! R5 R(2,6) 1.41 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0844 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,7) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,8) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0806 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0816 -DE/DX = 0.0 ! ! R16 R(8,13) 1.0796 -DE/DX = 0.0 ! ! R17 R(8,14) 1.08 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.5458 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.9711 -DE/DX = 0.0 ! ! A3 A(2,1,18) 95.8784 -DE/DX = 0.0 ! ! A4 A(3,1,9) 117.2154 -DE/DX = 0.0 ! ! A5 A(3,1,18) 93.527 -DE/DX = 0.0 ! ! A6 A(9,1,18) 95.5927 -DE/DX = 0.0 ! ! A7 A(1,2,6) 117.956 -DE/DX = 0.0 ! ! A8 A(1,2,10) 120.9611 -DE/DX = 0.0 ! ! A9 A(6,2,10) 120.4217 -DE/DX = 0.0 ! ! A10 A(1,3,4) 115.1687 -DE/DX = 0.0 ! ! A11 A(1,3,7) 120.7076 -DE/DX = 0.0 ! ! A12 A(4,3,7) 124.1197 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2467 -DE/DX = 0.0 ! ! A14 A(3,4,8) 123.3446 -DE/DX = 0.0 ! ! A15 A(5,4,8) 121.4021 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6325 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.2525 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.4429 -DE/DX = 0.0 ! ! A19 A(2,6,5) 119.708 -DE/DX = 0.0 ! ! A20 A(2,6,11) 119.3793 -DE/DX = 0.0 ! ! A21 A(5,6,11) 120.5005 -DE/DX = 0.0 ! ! A22 A(3,7,15) 123.5075 -DE/DX = 0.0 ! ! A23 A(3,7,16) 123.4153 -DE/DX = 0.0 ! ! A24 A(15,7,16) 113.0771 -DE/DX = 0.0 ! ! A25 A(4,8,13) 123.6917 -DE/DX = 0.0 ! ! A26 A(4,8,14) 123.2968 -DE/DX = 0.0 ! ! A27 A(13,8,14) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6963 -DE/DX = 0.0 ! ! A29 A(1,18,17) 120.0821 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -30.4706 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) 158.8109 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 167.1073 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -3.6112 -DE/DX = 0.0 ! ! D5 D(18,1,2,6) 66.9672 -DE/DX = 0.0 ! ! D6 D(18,1,2,10) -103.7513 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 29.3325 -DE/DX = 0.0 ! ! D8 D(2,1,3,7) -149.9706 -DE/DX = 0.0 ! ! D9 D(9,1,3,4) -167.5961 -DE/DX = 0.0 ! ! D10 D(9,1,3,7) 13.1008 -DE/DX = 0.0 ! ! D11 D(18,1,3,4) -69.4618 -DE/DX = 0.0 ! ! D12 D(18,1,3,7) 111.235 -DE/DX = 0.0 ! ! D13 D(2,1,18,17) -64.1928 -DE/DX = 0.0 ! ! D14 D(3,1,18,17) 56.0068 -DE/DX = 0.0 ! ! D15 D(9,1,18,17) 173.8097 -DE/DX = 0.0 ! ! D16 D(1,2,6,5) 1.2794 -DE/DX = 0.0 ! ! D17 D(1,2,6,11) -171.3895 -DE/DX = 0.0 ! ! D18 D(10,2,6,5) 172.0501 -DE/DX = 0.0 ! ! D19 D(10,2,6,11) -0.6188 -DE/DX = 0.0 ! ! D20 D(1,3,4,5) -0.7414 -DE/DX = 0.0 ! ! D21 D(1,3,4,8) -179.8216 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) 178.5349 -DE/DX = 0.0 ! ! D23 D(7,3,4,8) -0.5453 -DE/DX = 0.0 ! ! D24 D(1,3,7,15) -1.2335 -DE/DX = 0.0 ! ! D25 D(1,3,7,16) 178.8875 -DE/DX = 0.0 ! ! D26 D(4,3,7,15) 179.5284 -DE/DX = 0.0 ! ! D27 D(4,3,7,16) -0.3506 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.2872 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.1994 -DE/DX = 0.0 ! ! D30 D(8,4,5,6) 151.8125 -DE/DX = 0.0 ! ! D31 D(8,4,5,12) -6.7008 -DE/DX = 0.0 ! ! D32 D(3,4,8,13) -0.4297 -DE/DX = 0.0 ! ! D33 D(3,4,8,14) -179.8372 -DE/DX = 0.0 ! ! D34 D(5,4,8,13) -179.455 -DE/DX = 0.0 ! ! D35 D(5,4,8,14) 1.1375 -DE/DX = 0.0 ! ! D36 D(4,5,6,2) 28.1642 -DE/DX = 0.0 ! ! D37 D(4,5,6,11) -159.2504 -DE/DX = 0.0 ! ! D38 D(12,5,6,2) -174.2335 -DE/DX = 0.0 ! ! D39 D(12,5,6,11) -1.6482 -DE/DX = 0.0 ! ! D40 D(19,17,18,1) -105.7075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904286 1.391168 -0.536573 2 6 0 0.395334 2.055896 0.576617 3 6 0 1.419669 0.003310 -0.390118 4 6 0 0.775732 -0.800513 0.682404 5 6 0 -0.270074 -0.096751 1.456783 6 6 0 -0.216442 1.283501 1.585215 7 6 0 2.405061 -0.447441 -1.178396 8 6 0 1.115761 -2.068343 0.958595 9 1 0 1.196582 1.940231 -1.433752 10 1 0 0.332001 3.138244 0.599414 11 1 0 -0.746332 1.784925 2.395654 12 1 0 -0.820959 -0.698013 2.180714 13 1 0 1.878434 -2.613956 0.423640 14 1 0 0.645772 -2.652320 1.736128 15 1 0 2.861107 0.143110 -1.960072 16 1 0 2.824385 -1.441197 -1.098457 17 16 0 -1.620054 -0.122331 -0.437274 18 8 0 -0.794550 0.815174 -1.215110 19 8 0 -1.884185 -1.510487 -0.631248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392870 0.000000 3 C 1.487689 2.489367 0.000000 4 C 2.511154 2.883567 1.486973 0.000000 5 C 2.750725 2.418955 2.505252 1.479410 0.000000 6 C 2.402000 1.410011 2.866651 2.478425 1.387251 7 C 2.458606 3.658656 1.339983 2.498389 3.771405 8 C 3.774714 4.204077 2.490609 1.341378 2.460875 9 H 1.091714 2.167248 2.211471 3.488110 3.828259 10 H 2.161076 1.084439 3.462659 3.964541 3.400407 11 H 3.387852 2.164653 3.953004 3.454909 2.156155 12 H 3.837289 3.411232 3.481586 2.191999 1.090443 13 H 4.232256 4.902091 2.778984 2.138103 3.466957 14 H 4.645621 4.855356 3.488870 2.134576 2.729056 15 H 2.722710 4.021639 2.135894 3.495983 4.640768 16 H 3.467677 4.575567 2.135784 2.789072 4.232312 17 S 2.944968 3.135991 3.042684 2.730093 2.326059 18 O 1.917870 2.483043 2.498499 2.945640 2.871532 19 O 4.025436 4.401617 3.642138 3.050394 2.993973 6 7 8 9 10 6 C 0.000000 7 C 4.184015 0.000000 8 C 3.660912 2.975962 0.000000 9 H 3.397366 2.688234 4.668889 0.000000 10 H 2.170867 4.507252 5.277484 2.513264 0.000000 11 H 1.090423 5.261993 4.514444 4.296905 2.494144 12 H 2.155564 4.664076 2.668757 4.908683 4.306587 13 H 4.574706 2.745478 1.079602 4.965426 5.959040 14 H 4.031982 4.055988 1.080035 5.607411 5.909417 15 H 4.831238 1.080623 4.056523 2.505454 4.681685 16 H 4.885970 1.081561 2.746666 3.767787 5.483249 17 S 2.834952 4.105668 3.635946 3.630506 3.939110 18 O 2.897475 3.439920 4.085212 2.297426 3.155672 19 O 3.937060 4.452759 3.440709 4.694954 5.294970 11 12 13 14 15 11 H 0.000000 12 H 2.493341 0.000000 13 H 5.488933 3.747648 0.000000 14 H 4.697029 2.483601 1.800986 0.000000 15 H 5.889102 5.604570 3.774804 5.136539 0.000000 16 H 5.946991 4.959215 2.141721 3.774659 1.803817 17 S 3.525124 2.797110 4.380501 4.032182 4.740272 18 O 3.739033 3.717802 4.646426 4.775756 3.790840 19 O 4.616989 3.114112 4.060509 3.648141 5.197879 16 17 18 19 16 H 0.000000 17 S 4.682907 0.000000 18 O 4.266322 1.471531 0.000000 19 O 4.732200 1.426313 2.633799 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 0.904002 1.391583 -0.535902 2 6 0 0.394673 2.055710 0.577474 3 6 0 1.419773 0.003819 -0.389925 4 6 0 0.775904 -0.800627 0.682170 5 6 0 -0.270237 -0.097489 1.456664 6 6 0 -0.217035 1.282727 1.585661 7 6 0 2.405426 -0.446320 -1.178226 8 6 0 1.116266 -2.068468 0.957905 9 1 0 1.196278 1.941095 -1.432813 10 1 0 0.331014 3.138030 0.600696 11 1 0 -0.747205 1.783667 2.396218 12 1 0 -0.821058 -0.699207 2.180264 13 1 0 1.879186 -2.613638 0.422852 14 1 0 0.646325 -2.652898 1.735126 15 1 0 2.861423 0.144681 -1.959590 16 1 0 2.825034 -1.439984 -1.098620 17 16 0 -1.619905 -0.122707 -0.437620 18 8 0 -0.794554 0.815357 -1.214946 19 8 0 -1.883590 -1.510863 -0.632197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954921 1.1016521 0.9364507 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877250 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.339789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021839 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930435 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345795 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005665 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.319880 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.358005 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856825 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833275 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863393 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832235 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.841049 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838984 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843403 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838873 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830051 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610835 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612419 Mulliken charges: 1 1 C 0.122750 2 C -0.339789 3 C -0.021839 4 C 0.069565 5 C -0.345795 6 C -0.005665 7 C -0.319880 8 C -0.358005 9 H 0.143175 10 H 0.166725 11 H 0.136607 12 H 0.167765 13 H 0.158951 14 H 0.161016 15 H 0.156597 16 H 0.161127 17 S 1.169949 18 O -0.610835 19 O -0.612419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265925 2 C -0.173064 3 C -0.021839 4 C 0.069565 5 C -0.178030 6 C 0.130942 7 C -0.002156 8 C -0.038038 17 S 1.169949 18 O -0.610835 19 O -0.612419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6159 Y= 1.0777 Z= 1.4843 Tot= 1.9349 N-N= 3.495553286385D+02 E-N=-6.274445223947D+02 KE=-3.453928104896D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|YRT13|21-Oct-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,0.9042863673,1.3911678929,-0.53 65725015|C,0.3953342755,2.0558955237,0.5766173334|C,1.4196685879,0.003 3100113,-0.3901184381|C,0.7757324409,-0.8005126837,0.6824044233|C,-0.2 700743322,-0.0967507256,1.4567827838|C,-0.2164417141,1.2835010476,1.58 52149817|C,2.4050606787,-0.4474405357,-1.1783961611|C,1.1157611916,-2. 0683428215,0.9585952466|H,1.1965822097,1.9402313274,-1.4337521056|H,0. 3320009337,3.1382439104,0.5994137453|H,-0.7463316816,1.7849254489,2.39 56543892|H,-0.8209587408,-0.698012586,2.180713708|H,1.8784335458,-2.61 39561487,0.4236404048|H,0.6457716751,-2.6523204505,1.7361275547|H,2.86 11071542,0.1431098438,-1.9600721596|H,2.824385246,-1.4411966663,-1.098 4572686|S,-1.6200544958,-0.1223306582,-0.4372740718|O,-0.7945497016,0. 8151739626,-1.2151104767|O,-1.8841846404,-1.5104866925,-0.6312483878|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=8.514e-009|RMSF=3 .978e-008|Dipole=0.2425308,0.4241635,0.5837695|PG=C01 [X(C8H8O2S1)]||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 21 16:11:46 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\cisbutadieneEXOTS_reopt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9042863673,1.3911678929,-0.5365725015 C,0,0.3953342755,2.0558955237,0.5766173334 C,0,1.4196685879,0.0033100113,-0.3901184381 C,0,0.7757324409,-0.8005126837,0.6824044233 C,0,-0.2700743322,-0.0967507256,1.4567827838 C,0,-0.2164417141,1.2835010476,1.5852149817 C,0,2.4050606787,-0.4474405357,-1.1783961611 C,0,1.1157611916,-2.0683428215,0.9585952466 H,0,1.1965822097,1.9402313274,-1.4337521056 H,0,0.3320009337,3.1382439104,0.5994137453 H,0,-0.7463316816,1.7849254489,2.3956543892 H,0,-0.8209587408,-0.698012586,2.180713708 H,0,1.8784335458,-2.6139561487,0.4236404048 H,0,0.6457716751,-2.6523204505,1.7361275547 H,0,2.8611071542,0.1431098438,-1.9600721596 H,0,2.824385246,-1.4411966663,-1.0984572686 S,0,-1.6200544958,-0.1223306582,-0.4372740718 O,0,-0.7945497016,0.8151739626,-1.2151104767 O,0,-1.8841846404,-1.5104866925,-0.6312483878 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4877 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.9179 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.41 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0844 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.34 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4794 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3873 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(8,14) 1.08 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.5458 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.9711 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 95.8784 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 117.2154 calculate D2E/DX2 analytically ! ! A5 A(3,1,18) 93.527 calculate D2E/DX2 analytically ! ! A6 A(9,1,18) 95.5927 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 117.956 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 120.9611 calculate D2E/DX2 analytically ! ! A9 A(6,2,10) 120.4217 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 115.1687 calculate D2E/DX2 analytically ! ! A11 A(1,3,7) 120.7076 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 124.1197 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2467 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 123.3446 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 121.4021 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6325 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.2525 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.4429 calculate D2E/DX2 analytically ! ! A19 A(2,6,5) 119.708 calculate D2E/DX2 analytically ! ! A20 A(2,6,11) 119.3793 calculate D2E/DX2 analytically ! ! A21 A(5,6,11) 120.5005 calculate D2E/DX2 analytically ! ! A22 A(3,7,15) 123.5075 calculate D2E/DX2 analytically ! ! A23 A(3,7,16) 123.4153 calculate D2E/DX2 analytically ! ! A24 A(15,7,16) 113.0771 calculate D2E/DX2 analytically ! ! A25 A(4,8,13) 123.6917 calculate D2E/DX2 analytically ! ! A26 A(4,8,14) 123.2968 calculate D2E/DX2 analytically ! ! A27 A(13,8,14) 113.0091 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6963 calculate D2E/DX2 analytically ! ! A29 A(1,18,17) 120.0821 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) -30.4706 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) 158.8109 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,6) 167.1073 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,10) -3.6112 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,6) 66.9672 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,10) -103.7513 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) 29.3325 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,7) -149.9706 calculate D2E/DX2 analytically ! ! D9 D(9,1,3,4) -167.5961 calculate D2E/DX2 analytically ! ! D10 D(9,1,3,7) 13.1008 calculate D2E/DX2 analytically ! ! D11 D(18,1,3,4) -69.4618 calculate D2E/DX2 analytically ! ! D12 D(18,1,3,7) 111.235 calculate D2E/DX2 analytically ! ! D13 D(2,1,18,17) -64.1928 calculate D2E/DX2 analytically ! ! D14 D(3,1,18,17) 56.0068 calculate D2E/DX2 analytically ! ! D15 D(9,1,18,17) 173.8097 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,5) 1.2794 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,11) -171.3895 calculate D2E/DX2 analytically ! ! D18 D(10,2,6,5) 172.0501 calculate D2E/DX2 analytically ! ! D19 D(10,2,6,11) -0.6188 calculate D2E/DX2 analytically ! ! D20 D(1,3,4,5) -0.7414 calculate D2E/DX2 analytically ! ! D21 D(1,3,4,8) -179.8216 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,5) 178.5349 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,8) -0.5453 calculate D2E/DX2 analytically ! ! D24 D(1,3,7,15) -1.2335 calculate D2E/DX2 analytically ! ! D25 D(1,3,7,16) 178.8875 calculate D2E/DX2 analytically ! ! D26 D(4,3,7,15) 179.5284 calculate D2E/DX2 analytically ! ! D27 D(4,3,7,16) -0.3506 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -27.2872 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 174.1994 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,6) 151.8125 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,12) -6.7008 calculate D2E/DX2 analytically ! ! D32 D(3,4,8,13) -0.4297 calculate D2E/DX2 analytically ! ! D33 D(3,4,8,14) -179.8372 calculate D2E/DX2 analytically ! ! D34 D(5,4,8,13) -179.455 calculate D2E/DX2 analytically ! ! D35 D(5,4,8,14) 1.1375 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,2) 28.1642 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,11) -159.2504 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,2) -174.2335 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,11) -1.6482 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,1) -105.7075 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 0.904286 1.391168 -0.536573 2 6 0 0.395334 2.055896 0.576617 3 6 0 1.419669 0.003310 -0.390118 4 6 0 0.775732 -0.800513 0.682404 5 6 0 -0.270074 -0.096751 1.456783 6 6 0 -0.216442 1.283501 1.585215 7 6 0 2.405061 -0.447441 -1.178396 8 6 0 1.115761 -2.068343 0.958595 9 1 0 1.196582 1.940231 -1.433752 10 1 0 0.332001 3.138244 0.599414 11 1 0 -0.746332 1.784925 2.395654 12 1 0 -0.820959 -0.698013 2.180714 13 1 0 1.878434 -2.613956 0.423640 14 1 0 0.645772 -2.652320 1.736128 15 1 0 2.861107 0.143110 -1.960072 16 1 0 2.824385 -1.441197 -1.098457 17 16 0 -1.620054 -0.122331 -0.437274 18 8 0 -0.794550 0.815174 -1.215110 19 8 0 -1.884185 -1.510487 -0.631248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392870 0.000000 3 C 1.487689 2.489367 0.000000 4 C 2.511154 2.883567 1.486973 0.000000 5 C 2.750725 2.418955 2.505252 1.479410 0.000000 6 C 2.402000 1.410011 2.866651 2.478425 1.387251 7 C 2.458606 3.658656 1.339983 2.498389 3.771405 8 C 3.774714 4.204077 2.490609 1.341378 2.460875 9 H 1.091714 2.167248 2.211471 3.488110 3.828259 10 H 2.161076 1.084439 3.462659 3.964541 3.400407 11 H 3.387852 2.164653 3.953004 3.454909 2.156155 12 H 3.837289 3.411232 3.481586 2.191999 1.090443 13 H 4.232256 4.902091 2.778984 2.138103 3.466957 14 H 4.645621 4.855356 3.488870 2.134576 2.729056 15 H 2.722710 4.021639 2.135894 3.495983 4.640768 16 H 3.467677 4.575567 2.135784 2.789072 4.232312 17 S 2.944968 3.135991 3.042684 2.730093 2.326059 18 O 1.917870 2.483043 2.498499 2.945640 2.871532 19 O 4.025436 4.401617 3.642138 3.050394 2.993973 6 7 8 9 10 6 C 0.000000 7 C 4.184015 0.000000 8 C 3.660912 2.975962 0.000000 9 H 3.397366 2.688234 4.668889 0.000000 10 H 2.170867 4.507252 5.277484 2.513264 0.000000 11 H 1.090423 5.261993 4.514444 4.296905 2.494144 12 H 2.155564 4.664076 2.668757 4.908683 4.306587 13 H 4.574706 2.745478 1.079602 4.965426 5.959040 14 H 4.031982 4.055988 1.080035 5.607411 5.909417 15 H 4.831238 1.080623 4.056523 2.505454 4.681685 16 H 4.885970 1.081561 2.746666 3.767787 5.483249 17 S 2.834952 4.105668 3.635946 3.630506 3.939110 18 O 2.897475 3.439920 4.085212 2.297426 3.155672 19 O 3.937060 4.452759 3.440709 4.694954 5.294970 11 12 13 14 15 11 H 0.000000 12 H 2.493341 0.000000 13 H 5.488933 3.747648 0.000000 14 H 4.697029 2.483601 1.800986 0.000000 15 H 5.889102 5.604570 3.774804 5.136539 0.000000 16 H 5.946991 4.959215 2.141721 3.774659 1.803817 17 S 3.525124 2.797110 4.380501 4.032182 4.740272 18 O 3.739033 3.717802 4.646426 4.775756 3.790840 19 O 4.616989 3.114112 4.060509 3.648141 5.197879 16 17 18 19 16 H 0.000000 17 S 4.682907 0.000000 18 O 4.266322 1.471531 0.000000 19 O 4.732200 1.426313 2.633799 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 0.904002 1.391583 -0.535902 2 6 0 0.394673 2.055710 0.577474 3 6 0 1.419773 0.003819 -0.389925 4 6 0 0.775904 -0.800627 0.682170 5 6 0 -0.270237 -0.097489 1.456664 6 6 0 -0.217035 1.282727 1.585661 7 6 0 2.405426 -0.446320 -1.178226 8 6 0 1.116266 -2.068468 0.957905 9 1 0 1.196278 1.941095 -1.432813 10 1 0 0.331014 3.138030 0.600696 11 1 0 -0.747205 1.783667 2.396218 12 1 0 -0.821058 -0.699207 2.180264 13 1 0 1.879186 -2.613638 0.422852 14 1 0 0.646325 -2.652898 1.735126 15 1 0 2.861423 0.144681 -1.959590 16 1 0 2.825034 -1.439984 -1.098620 17 16 0 -1.619905 -0.122707 -0.437620 18 8 0 -0.794554 0.815357 -1.214946 19 8 0 -1.883590 -1.510863 -0.632197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954921 1.1016521 0.9364507 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 349.5553286385 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\Exercise 3\cisbutadieneEXOTS_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540096305E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877250 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.339789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021840 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930435 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345795 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005665 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.319880 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.358005 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856825 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833275 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863393 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832235 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.841049 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838984 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843403 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838873 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830051 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610835 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612419 Mulliken charges: 1 1 C 0.122750 2 C -0.339789 3 C -0.021840 4 C 0.069565 5 C -0.345795 6 C -0.005665 7 C -0.319880 8 C -0.358005 9 H 0.143175 10 H 0.166725 11 H 0.136607 12 H 0.167765 13 H 0.158951 14 H 0.161016 15 H 0.156597 16 H 0.161127 17 S 1.169949 18 O -0.610835 19 O -0.612419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265925 2 C -0.173064 3 C -0.021840 4 C 0.069565 5 C -0.178030 6 C 0.130942 7 C -0.002156 8 C -0.038038 17 S 1.169949 18 O -0.610835 19 O -0.612419 APT charges: 1 1 C 0.317515 2 C -0.749250 3 C -0.021273 4 C 0.124511 5 C -0.604795 6 C 0.316025 7 C -0.384223 8 C -0.441866 9 H 0.142619 10 H 0.217132 11 H 0.156111 12 H 0.180118 13 H 0.158399 14 H 0.213618 15 H 0.211954 16 H 0.162701 17 S 1.197298 18 O -0.518526 19 O -0.678064 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.460134 2 C -0.532118 3 C -0.021273 4 C 0.124511 5 C -0.424678 6 C 0.472137 7 C -0.009568 8 C -0.069848 17 S 1.197298 18 O -0.518526 19 O -0.678064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6159 Y= 1.0777 Z= 1.4843 Tot= 1.9349 N-N= 3.495553286385D+02 E-N=-6.274445223891D+02 KE=-3.453928104856D+01 Exact polarizability: 93.856 11.211 130.082 -19.079 -6.223 92.203 Approx polarizability: 69.757 17.921 123.296 -17.783 -5.508 75.216 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 --- -482.8244 -1.3380 -1.0190 -0.0380 0.0715 0.5006 Low frequencies --- 2.0744 53.3871 97.6076 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9096924 14.0318540 46.6147615 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 -- -482.8244 53.3871 97.6076 Red. masses -- 9.3137 4.0846 6.4755 Frc consts -- 1.2792 0.0069 0.0363 IR Inten -- 36.8315 0.2384 1.9950 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.19 0.24 -0.02 0.00 -0.06 0.02 -0.01 0.03 2 6 0.07 0.02 -0.07 -0.02 0.01 -0.07 -0.05 -0.06 0.03 3 6 0.02 0.04 0.02 0.07 0.04 0.02 0.06 0.00 0.00 4 6 0.01 0.02 0.00 -0.01 -0.01 -0.07 0.11 -0.02 0.01 5 6 0.24 0.05 0.29 0.05 0.01 -0.01 -0.02 -0.11 -0.07 6 6 -0.02 -0.07 0.05 0.04 0.01 -0.03 -0.07 -0.11 -0.02 7 6 -0.02 -0.02 -0.01 0.25 0.14 0.19 0.07 0.05 -0.02 8 6 -0.01 0.00 -0.02 -0.15 -0.08 -0.21 0.32 0.06 0.14 9 1 0.31 0.08 0.14 -0.06 -0.03 -0.08 0.03 0.03 0.06 10 1 -0.28 0.01 -0.07 -0.07 0.01 -0.10 -0.07 -0.07 0.07 11 1 -0.22 0.06 -0.16 0.07 0.02 -0.01 -0.13 -0.16 -0.03 12 1 0.11 -0.02 0.13 0.08 0.02 0.03 -0.04 -0.16 -0.13 13 1 -0.05 -0.01 -0.06 -0.21 -0.10 -0.28 0.45 0.16 0.24 14 1 0.01 0.01 0.00 -0.21 -0.12 -0.28 0.38 0.05 0.17 15 1 0.03 0.00 0.03 0.32 0.17 0.25 0.04 0.07 -0.01 16 1 -0.11 -0.06 -0.09 0.35 0.19 0.28 0.10 0.06 -0.04 17 16 -0.07 -0.02 -0.13 -0.02 -0.01 0.04 -0.03 0.06 -0.05 18 8 -0.36 -0.13 -0.14 0.00 -0.09 -0.02 0.10 -0.09 -0.08 19 8 -0.04 -0.01 0.01 -0.13 0.00 0.14 -0.41 0.12 0.07 4 5 6 A A A Frequencies -- 146.6822 181.2494 222.1762 Red. masses -- 6.8150 10.3135 5.5514 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2154 0.3190 14.9246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 -0.12 -0.04 0.06 0.00 -0.22 -0.10 -0.07 2 6 0.08 -0.05 -0.10 0.03 0.12 0.01 -0.22 -0.05 -0.09 3 6 0.01 -0.07 -0.03 -0.01 0.07 0.04 -0.08 -0.05 0.04 4 6 0.04 -0.04 0.01 0.02 0.10 0.08 0.06 -0.05 0.12 5 6 0.06 -0.01 0.00 0.11 0.14 0.15 0.22 -0.03 0.28 6 6 0.12 -0.01 -0.04 0.12 0.16 0.09 0.03 -0.02 0.09 7 6 0.20 0.00 0.17 -0.11 0.03 -0.06 -0.06 0.00 0.04 8 6 0.14 0.02 0.13 -0.12 0.04 -0.03 0.03 -0.10 -0.01 9 1 -0.12 -0.16 -0.19 -0.07 0.04 -0.02 -0.19 -0.12 -0.08 10 1 0.10 -0.04 -0.13 0.04 0.12 -0.03 -0.38 -0.06 -0.21 11 1 0.18 0.04 -0.03 0.20 0.18 0.12 0.07 0.00 0.10 12 1 0.07 0.03 0.04 0.18 0.20 0.24 0.30 -0.02 0.34 13 1 0.16 0.01 0.17 -0.23 -0.02 -0.13 -0.11 -0.12 -0.20 14 1 0.21 0.07 0.21 -0.11 0.05 -0.02 0.15 -0.11 0.04 15 1 0.24 -0.01 0.18 -0.18 0.00 -0.12 -0.17 -0.02 -0.03 16 1 0.32 0.06 0.32 -0.13 0.02 -0.09 0.07 0.06 0.13 17 16 -0.14 0.01 0.08 0.14 -0.21 0.03 0.05 0.10 -0.05 18 8 -0.25 0.14 0.13 0.14 -0.14 0.12 0.04 0.03 -0.16 19 8 0.00 0.03 -0.33 -0.39 -0.03 -0.39 0.05 0.11 -0.04 7 8 9 A A A Frequencies -- 252.8217 296.5674 327.8730 Red. masses -- 4.6261 11.4265 3.0703 Frc consts -- 0.1742 0.5921 0.1945 IR Inten -- 13.9022 40.5965 16.2711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 0.03 -0.03 0.01 2 6 0.18 -0.01 0.12 -0.07 0.00 -0.07 -0.02 -0.03 -0.03 3 6 -0.13 -0.01 -0.05 -0.03 -0.01 -0.02 0.01 -0.05 -0.02 4 6 -0.10 -0.01 -0.03 0.02 -0.02 0.01 0.02 -0.06 -0.02 5 6 -0.02 0.02 0.03 0.03 -0.02 0.01 0.01 -0.03 -0.04 6 6 0.24 0.00 0.16 -0.13 -0.01 -0.11 -0.02 -0.04 -0.03 7 6 0.00 0.11 0.05 0.00 -0.15 0.10 0.04 0.19 -0.12 8 6 0.00 0.04 0.10 0.04 -0.03 -0.06 -0.16 -0.06 0.19 9 1 -0.21 0.01 -0.05 0.11 0.00 -0.01 0.04 -0.03 0.02 10 1 0.38 -0.01 0.24 -0.13 0.00 -0.10 -0.06 -0.03 -0.04 11 1 0.47 0.01 0.30 -0.29 -0.01 -0.22 -0.05 -0.05 -0.04 12 1 -0.10 0.04 -0.03 0.02 -0.02 0.00 0.00 -0.03 -0.04 13 1 -0.01 0.02 0.12 0.01 -0.01 -0.12 -0.20 -0.27 0.37 14 1 0.07 0.11 0.20 0.10 -0.06 -0.04 -0.32 0.15 0.26 15 1 0.02 0.18 0.11 0.11 -0.27 0.07 -0.10 0.40 -0.06 16 1 0.11 0.16 0.08 -0.05 -0.16 0.27 0.21 0.25 -0.31 17 16 -0.01 -0.05 -0.17 0.27 -0.12 -0.13 0.09 0.00 0.06 18 8 -0.04 0.03 -0.08 -0.21 0.50 0.21 -0.08 0.03 -0.07 19 8 -0.02 -0.07 0.10 -0.20 -0.04 0.21 -0.02 0.03 -0.01 10 11 12 A A A Frequencies -- 334.9978 401.4636 427.4580 Red. masses -- 7.2790 2.5835 3.0200 Frc consts -- 0.4813 0.2453 0.3251 IR Inten -- 72.0785 0.0323 2.6794 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.01 0.02 -0.06 0.00 -0.05 -0.02 -0.01 2 6 -0.01 -0.02 0.03 0.16 0.02 0.00 0.05 0.01 0.03 3 6 -0.15 0.04 -0.07 -0.11 -0.08 0.06 0.14 0.07 0.18 4 6 -0.16 0.00 -0.11 -0.06 -0.07 0.11 0.17 0.04 0.16 5 6 -0.15 -0.03 -0.06 -0.04 0.03 0.05 -0.05 0.00 -0.10 6 6 0.04 -0.05 0.06 -0.08 0.06 -0.12 0.06 0.00 0.01 7 6 -0.03 -0.11 0.16 -0.06 0.13 0.02 -0.06 -0.02 -0.01 8 6 0.08 0.08 -0.06 0.10 -0.07 -0.07 -0.01 -0.05 -0.04 9 1 -0.01 0.11 0.01 0.07 -0.12 -0.03 -0.16 -0.08 -0.08 10 1 0.00 -0.02 0.12 0.40 0.03 0.05 0.10 0.02 0.05 11 1 0.19 -0.05 0.16 -0.27 0.14 -0.28 0.11 -0.02 0.05 12 1 -0.15 -0.05 -0.07 -0.09 0.11 0.07 -0.17 0.00 -0.19 13 1 0.17 0.21 -0.08 0.07 0.10 -0.30 0.17 0.05 0.12 14 1 0.24 0.02 -0.02 0.32 -0.24 -0.07 -0.36 -0.24 -0.39 15 1 0.26 -0.23 0.25 -0.21 0.30 0.05 -0.38 -0.19 -0.32 16 1 -0.21 -0.19 0.31 0.15 0.21 -0.11 0.09 0.05 0.14 17 16 0.21 0.01 0.19 0.02 0.00 0.02 0.00 -0.01 0.00 18 8 -0.16 -0.08 -0.30 -0.01 -0.01 -0.02 -0.12 0.02 -0.12 19 8 -0.01 0.08 -0.07 0.00 0.01 -0.01 -0.02 -0.01 0.00 13 14 15 A A A Frequencies -- 455.3170 490.9760 550.0937 Red. masses -- 2.7441 3.6163 3.3715 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1851 3.2486 3.2676 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 2 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 3 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 0.07 -0.10 -0.01 4 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 5 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 6 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 7 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 8 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 9 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 10 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 11 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 12 1 -0.08 0.10 -0.02 0.16 -0.03 -0.06 0.02 0.13 -0.17 13 1 0.26 0.07 0.12 -0.18 -0.39 0.10 -0.23 -0.20 -0.29 14 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 15 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 16 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 17 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 18 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 19 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 596.8177 603.7329 720.9590 Red. masses -- 1.1845 1.4057 3.5493 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4545 5.3316 5.5901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.02 0.00 -0.07 -0.07 -0.03 0.02 2 6 0.02 0.02 0.02 0.04 -0.05 -0.02 0.04 0.05 0.02 3 6 0.00 -0.01 -0.01 0.05 0.06 0.07 0.24 0.09 0.20 4 6 -0.02 -0.02 -0.04 0.04 0.05 0.06 -0.22 -0.08 -0.20 5 6 0.06 0.02 0.04 -0.03 -0.05 0.03 0.02 -0.03 0.07 6 6 -0.04 0.02 -0.01 0.01 -0.05 -0.03 -0.02 -0.02 -0.07 7 6 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 -0.03 -0.03 8 6 0.01 0.00 0.00 -0.02 0.02 0.00 0.01 0.03 0.01 9 1 -0.08 -0.02 -0.01 -0.13 -0.04 -0.13 -0.32 -0.15 -0.14 10 1 0.13 0.02 0.04 0.03 -0.05 0.02 0.10 0.05 0.05 11 1 -0.11 0.02 -0.05 -0.01 0.00 -0.07 -0.06 -0.02 -0.09 12 1 0.15 0.03 0.12 -0.08 -0.05 -0.02 0.27 0.03 0.31 13 1 0.43 0.19 0.42 -0.21 -0.07 -0.19 -0.03 0.02 -0.03 14 1 -0.39 -0.18 -0.36 0.12 0.09 0.13 0.30 0.17 0.30 15 1 0.24 0.09 0.20 0.37 0.21 0.38 -0.30 -0.16 -0.31 16 1 -0.20 -0.12 -0.20 -0.48 -0.21 -0.43 0.06 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3109 823.6081 840.7441 Red. masses -- 1.4030 5.1096 2.8436 Frc consts -- 0.5020 2.0421 1.1843 IR Inten -- 112.2645 0.7731 1.6247 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.08 -0.03 0.18 -0.01 0.15 -0.07 2 6 -0.06 -0.01 -0.02 0.00 0.30 0.04 -0.06 0.05 -0.02 3 6 0.01 0.00 0.02 -0.02 -0.14 -0.10 0.09 0.04 -0.10 4 6 0.01 0.02 0.01 0.00 0.12 0.12 -0.04 -0.10 0.09 5 6 0.00 -0.02 0.00 -0.09 -0.17 0.09 -0.12 0.01 0.11 6 6 -0.03 0.01 -0.04 0.14 -0.15 -0.23 -0.04 0.03 0.01 7 6 0.00 0.00 0.01 0.10 -0.08 -0.06 0.12 -0.01 -0.12 8 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 0.07 9 1 0.49 0.12 0.21 -0.19 -0.15 0.06 -0.17 0.21 -0.08 10 1 0.44 0.01 0.22 -0.25 0.26 0.07 0.30 0.07 0.31 11 1 0.35 -0.04 0.23 0.13 -0.26 -0.14 0.22 0.12 0.13 12 1 0.37 0.03 0.33 0.05 -0.03 0.30 -0.28 0.10 0.06 13 1 -0.05 -0.02 -0.03 -0.07 0.26 -0.17 0.05 0.04 -0.09 14 1 0.00 0.02 0.01 -0.03 -0.04 -0.11 0.21 -0.39 -0.01 15 1 -0.01 0.02 0.01 0.07 0.08 0.03 0.29 -0.25 -0.18 16 1 -0.03 -0.01 -0.05 0.27 0.00 -0.16 -0.01 -0.07 0.04 17 16 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 0.02 0.07 -0.08 0.00 0.01 -0.03 -0.03 -0.04 0.03 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1150 916.8090 947.1539 Red. masses -- 2.6353 1.4187 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6287 2.7876 7.9033 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.04 0.03 0.00 0.01 -0.03 -0.12 0.07 2 6 0.09 -0.02 0.07 0.08 -0.04 0.05 0.02 0.01 -0.02 3 6 0.01 0.03 -0.05 -0.02 0.01 -0.02 0.00 0.04 0.00 4 6 -0.03 -0.04 0.03 0.03 0.00 0.03 0.00 0.00 -0.01 5 6 -0.03 0.00 0.05 -0.07 0.01 -0.06 -0.03 -0.02 0.05 6 6 0.05 0.02 0.04 -0.07 0.02 -0.03 0.02 0.00 -0.04 7 6 0.03 0.01 -0.03 -0.01 0.03 -0.01 -0.01 0.13 -0.06 8 6 0.00 -0.05 0.03 0.01 -0.02 0.01 0.02 0.00 -0.03 9 1 0.06 0.17 0.04 -0.26 -0.04 -0.10 0.29 -0.09 0.18 10 1 -0.68 -0.04 -0.28 -0.35 -0.05 -0.21 0.06 0.01 -0.19 11 1 -0.38 0.10 -0.27 0.28 0.01 0.21 0.06 0.08 -0.06 12 1 -0.03 0.06 0.10 0.56 0.07 0.48 -0.18 0.02 -0.04 13 1 0.05 0.04 -0.01 -0.05 -0.03 -0.06 -0.01 -0.14 0.09 14 1 0.06 -0.15 -0.02 0.01 -0.07 -0.02 -0.08 0.14 0.03 15 1 0.09 -0.11 -0.08 0.09 -0.07 -0.01 0.36 -0.39 -0.17 16 1 -0.02 -0.01 0.08 -0.09 0.00 0.12 -0.42 -0.06 0.45 17 16 -0.05 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.10 0.14 -0.13 -0.02 -0.03 0.02 -0.01 -0.01 0.00 19 8 -0.04 -0.14 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8976 980.5275 989.3806 Red. masses -- 1.5538 1.5750 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4804 2.6663 47.8379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.04 -0.02 0.03 -0.12 0.01 -0.06 2 6 -0.02 -0.03 0.00 0.03 0.00 0.01 0.10 0.01 0.05 3 6 0.01 0.01 0.01 -0.02 0.00 0.00 0.03 0.01 0.01 4 6 -0.03 0.02 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 5 6 0.08 0.01 -0.10 0.11 0.00 0.03 0.03 0.00 0.02 6 6 0.05 -0.03 0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 7 6 -0.01 0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 0.02 8 6 -0.11 0.03 0.10 -0.04 0.01 0.02 -0.01 -0.01 0.00 9 1 0.16 0.02 0.09 -0.31 -0.15 -0.18 0.63 0.27 0.35 10 1 0.06 -0.03 0.04 -0.05 0.00 -0.08 -0.39 -0.01 -0.15 11 1 -0.23 -0.15 -0.10 0.52 -0.09 0.39 0.24 -0.01 0.14 12 1 0.19 -0.03 -0.02 -0.31 -0.12 -0.39 -0.16 -0.01 -0.14 13 1 0.05 0.56 -0.33 0.07 0.21 -0.04 0.03 0.05 0.00 14 1 0.30 -0.45 -0.08 0.11 -0.11 0.01 0.07 -0.02 0.03 15 1 0.10 -0.12 -0.06 0.03 -0.03 0.00 -0.11 0.08 0.01 16 1 -0.15 -0.02 0.13 -0.03 0.02 0.11 0.07 -0.02 -0.20 17 16 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 18 8 -0.01 -0.02 0.01 0.04 0.04 -0.03 -0.04 -0.04 0.02 19 8 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5603 1039.6134 1138.6209 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0403 102.9333 7.8818 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 3 6 -0.02 -0.01 -0.02 -0.04 -0.02 -0.03 0.01 0.02 -0.01 4 6 0.04 0.02 0.04 -0.01 0.00 -0.01 -0.03 0.00 0.04 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 -0.04 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.11 7 6 0.04 0.02 0.04 0.11 0.06 0.11 0.00 0.00 0.00 8 6 -0.11 -0.05 -0.11 0.04 0.02 0.04 0.01 0.01 -0.02 9 1 -0.04 -0.01 -0.02 -0.06 -0.01 -0.02 -0.33 0.47 0.25 10 1 0.02 0.00 0.01 0.01 0.00 -0.01 -0.08 -0.12 0.23 11 1 -0.03 0.01 -0.02 0.02 0.00 0.01 0.11 0.05 -0.10 12 1 0.06 0.01 0.06 -0.03 -0.01 -0.03 -0.27 0.59 0.16 13 1 0.45 0.20 0.43 -0.15 -0.07 -0.15 0.00 -0.02 0.02 14 1 0.44 0.22 0.43 -0.16 -0.07 -0.15 -0.06 0.09 0.01 15 1 -0.14 -0.08 -0.14 -0.44 -0.23 -0.43 -0.02 0.03 0.01 16 1 -0.16 -0.08 -0.14 -0.45 -0.22 -0.42 0.00 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1838 1168.0597 1182.6679 Red. masses -- 1.4810 9.6150 1.0942 Frc consts -- 1.1463 7.7291 0.9017 IR Inten -- 31.9879 180.9296 7.8197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.08 -0.09 0.00 -0.03 -0.02 0.00 0.03 2 6 0.00 -0.02 -0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 3 6 0.00 0.09 -0.04 0.01 -0.04 0.03 0.00 -0.03 0.01 4 6 0.06 0.00 -0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 5 6 -0.05 -0.04 0.03 0.01 0.05 -0.04 -0.01 0.02 0.00 6 6 0.02 0.01 -0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 7 6 -0.02 -0.04 0.04 0.01 0.01 -0.02 0.00 0.01 0.00 8 6 -0.03 -0.03 0.04 0.00 0.01 -0.03 -0.01 0.00 0.01 9 1 -0.20 0.34 0.24 0.24 -0.10 0.03 0.07 -0.20 -0.07 10 1 0.28 0.01 -0.47 -0.31 -0.05 0.52 -0.28 -0.05 0.56 11 1 0.14 0.44 -0.20 0.02 -0.03 0.00 0.21 0.62 -0.26 12 1 0.07 -0.23 -0.05 0.02 0.24 0.15 0.09 -0.17 -0.09 13 1 0.01 0.08 -0.05 0.03 0.00 0.03 0.01 0.04 -0.03 14 1 0.11 -0.18 -0.02 0.00 0.10 0.06 0.03 -0.05 -0.01 15 1 -0.15 0.16 0.08 0.09 -0.07 -0.02 0.00 -0.01 0.00 16 1 0.07 0.02 -0.07 -0.01 -0.01 0.00 -0.03 0.00 0.03 17 16 0.01 0.03 0.00 0.12 0.32 -0.03 -0.01 -0.01 0.00 18 8 0.00 -0.01 0.01 -0.12 -0.15 0.13 0.01 0.01 -0.01 19 8 -0.01 -0.04 -0.01 -0.10 -0.49 -0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9541 1305.8662 1328.8559 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6709 15.7651 19.1418 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.02 0.09 0.00 -0.01 -0.01 0.04 2 6 0.00 0.02 -0.01 -0.02 -0.01 0.05 -0.01 -0.04 0.01 3 6 0.01 -0.11 0.06 -0.02 -0.04 0.04 -0.02 0.08 -0.02 4 6 -0.08 0.00 0.08 -0.03 -0.02 0.04 -0.06 0.03 0.05 5 6 0.03 0.01 -0.02 0.05 -0.05 -0.05 0.02 0.03 -0.02 6 6 0.01 0.02 -0.01 -0.02 -0.04 0.02 0.02 -0.01 -0.03 7 6 0.01 0.03 -0.03 0.00 0.01 0.00 -0.02 0.00 0.02 8 6 0.02 0.02 -0.03 0.01 0.00 -0.01 0.00 0.03 -0.02 9 1 -0.25 0.55 0.21 0.07 -0.14 -0.10 0.06 -0.16 -0.04 10 1 -0.02 0.02 0.02 0.19 0.01 -0.40 0.02 -0.03 -0.02 11 1 0.02 0.04 -0.02 0.13 0.39 -0.15 0.02 -0.01 -0.03 12 1 0.30 -0.56 -0.27 -0.05 0.17 0.06 0.09 -0.11 -0.08 13 1 -0.01 -0.08 0.06 0.06 0.26 -0.19 -0.10 -0.41 0.31 14 1 -0.08 0.13 0.02 -0.24 0.31 0.09 0.25 -0.32 -0.11 15 1 0.11 -0.11 -0.05 0.24 -0.30 -0.09 0.25 -0.34 -0.09 16 1 -0.07 -0.02 0.08 0.19 0.07 -0.23 0.32 0.12 -0.40 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5230 1371.1349 1433.9745 Red. masses -- 1.3759 2.4256 4.2649 Frc consts -- 1.4654 2.6868 5.1670 IR Inten -- 4.7672 26.3464 10.1679 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 2 6 0.02 0.00 -0.05 -0.01 -0.05 0.02 -0.04 -0.21 0.04 3 6 -0.03 0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 4 6 0.05 -0.03 -0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 5 6 -0.05 0.03 0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 6 6 0.01 0.04 -0.01 0.02 0.00 -0.04 0.11 -0.02 -0.18 7 6 -0.04 0.01 0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 8 6 0.01 -0.05 0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 9 1 -0.08 0.13 0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 10 1 -0.13 -0.02 0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 11 1 -0.09 -0.26 0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 12 1 0.05 -0.13 -0.04 0.22 -0.33 -0.18 0.17 -0.31 -0.20 13 1 0.10 0.34 -0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 14 1 -0.24 0.27 0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 15 1 0.23 -0.33 -0.07 -0.26 0.36 0.07 0.00 0.01 0.00 16 1 0.29 0.12 -0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2182 1600.3692 1761.1615 Red. masses -- 9.7043 8.6315 9.9171 Frc consts -- 12.7144 13.0250 18.1231 IR Inten -- 233.3483 50.8444 3.2550 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.11 -0.22 0.16 -0.22 -0.26 -0.01 -0.01 0.01 2 6 -0.26 -0.06 0.51 -0.13 0.21 0.28 0.01 0.00 -0.02 3 6 -0.03 0.01 0.01 0.01 0.03 -0.02 -0.17 0.01 0.17 4 6 0.02 0.02 -0.07 0.02 0.01 -0.03 -0.15 0.63 -0.15 5 6 0.00 -0.22 0.10 -0.05 0.43 0.05 0.04 -0.05 -0.03 6 6 0.18 0.41 -0.25 -0.02 -0.46 -0.01 0.00 -0.02 0.01 7 6 -0.02 0.02 0.02 -0.04 0.02 0.03 0.12 -0.05 -0.10 8 6 -0.01 -0.01 0.02 0.02 -0.06 0.01 0.13 -0.49 0.11 9 1 0.09 -0.15 -0.24 -0.01 0.16 -0.07 -0.04 0.02 0.04 10 1 -0.07 0.00 -0.07 0.13 0.15 -0.28 -0.01 -0.01 0.00 11 1 -0.06 0.01 -0.09 0.18 0.20 -0.21 0.00 0.00 -0.03 12 1 -0.07 -0.28 -0.12 0.13 0.02 -0.12 -0.06 0.12 0.03 13 1 0.01 0.07 -0.01 0.05 0.00 -0.04 0.19 -0.14 -0.14 14 1 0.01 -0.05 -0.01 -0.03 0.00 0.03 -0.11 -0.15 0.19 15 1 0.00 -0.02 -0.01 0.00 -0.02 0.02 0.06 0.02 -0.07 16 1 0.02 0.03 -0.03 -0.01 0.04 -0.03 0.03 -0.08 0.01 17 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.09 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6353 2723.0422 2728.1408 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0447 4.7818 4.8015 IR Inten -- 3.6725 37.0343 40.8687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.48 -0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.39 0.18 0.31 0.00 -0.08 0.04 0.00 0.01 0.00 8 6 0.05 -0.17 0.03 -0.01 0.00 0.01 -0.06 0.00 0.06 9 1 0.07 -0.09 -0.03 -0.04 -0.08 0.13 0.00 0.00 0.00 10 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.03 12 1 -0.04 0.01 0.03 -0.01 -0.01 0.01 -0.06 -0.07 0.08 13 1 0.07 -0.05 -0.05 0.05 -0.04 -0.04 0.50 -0.40 -0.33 14 1 -0.07 -0.02 0.08 0.03 0.04 -0.05 0.26 0.40 -0.47 15 1 -0.11 -0.17 0.20 0.30 0.32 -0.48 -0.03 -0.04 0.05 16 1 -0.09 0.27 -0.03 -0.31 0.65 -0.02 0.03 -0.07 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1238 2743.3509 2753.0322 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1931 23.7563 127.2291 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.03 -0.04 6 6 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.01 -0.03 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 9 1 -0.26 -0.49 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 10 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 11 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.25 0.25 0.40 12 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.45 0.53 13 1 -0.01 0.01 0.01 0.05 -0.04 -0.03 -0.07 0.05 0.05 14 1 -0.01 -0.01 0.02 0.02 0.04 -0.04 0.00 0.00 0.00 15 1 -0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0403 2779.5122 2788.2656 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3768 220.5255 122.7462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 8 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 9 1 0.04 0.07 -0.11 -0.01 -0.02 0.04 0.01 0.02 -0.03 10 1 -0.05 0.94 0.03 0.01 -0.13 0.00 0.00 0.08 0.00 11 1 -0.10 0.10 0.16 0.01 -0.01 -0.01 -0.02 0.02 0.04 12 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 13 1 -0.02 0.02 0.01 0.22 -0.16 -0.16 0.43 -0.30 -0.30 14 1 0.01 0.01 -0.01 -0.15 -0.18 0.24 -0.28 -0.35 0.47 15 1 -0.05 -0.07 0.09 -0.28 -0.35 0.47 0.14 0.18 -0.24 16 1 -0.04 0.11 -0.01 -0.23 0.54 -0.04 0.12 -0.28 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.093191638.213301927.21441 X 0.99026 -0.11581 -0.07724 Y 0.11430 0.99316 -0.02378 Z 0.07947 0.01472 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29549 1.10165 0.93645 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.0 (Joules/Mol) 82.36997 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.44 211.04 260.78 319.66 (Kelvin) 363.75 426.69 471.74 481.99 577.62 615.02 655.10 706.40 791.46 858.69 868.64 1037.30 1121.25 1184.99 1209.64 1231.76 1319.08 1362.74 1366.69 1410.76 1423.50 1479.87 1495.77 1638.22 1649.10 1680.58 1701.59 1789.77 1878.85 1911.92 1934.47 1972.75 2063.17 2145.53 2302.57 2533.92 2543.23 3917.85 3925.18 3936.67 3947.07 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115968D-43 -43.935661 -101.165598 Total V=0 0.276615D+17 16.441876 37.858818 Vib (Bot) 0.180442D-57 -57.743662 -132.959695 Vib (Bot) 1 0.387084D+01 0.587805 1.353471 Vib (Bot) 2 0.210354D+01 0.322951 0.743622 Vib (Bot) 3 0.138368D+01 0.141036 0.324746 Vib (Bot) 4 0.110767D+01 0.044409 0.102256 Vib (Bot) 5 0.889486D+00 -0.050861 -0.117112 Vib (Bot) 6 0.770937D+00 -0.112981 -0.260149 Vib (Bot) 7 0.642493D+00 -0.192131 -0.442399 Vib (Bot) 8 0.570618D+00 -0.243655 -0.561036 Vib (Bot) 9 0.556031D+00 -0.254901 -0.586932 Vib (Bot) 10 0.443490D+00 -0.353116 -0.813079 Vib (Bot) 11 0.408423D+00 -0.388890 -0.895452 Vib (Bot) 12 0.375003D+00 -0.425965 -0.980821 Vib (Bot) 13 0.337419D+00 -0.471830 -1.086429 Vib (Bot) 14 0.285258D+00 -0.544763 -1.254362 Vib (Bot) 15 0.251012D+00 -0.600306 -1.382255 Vib (Bot) 16 0.246377D+00 -0.608399 -1.400890 Vib (V=0) 0.430402D+03 2.633875 6.064721 Vib (V=0) 1 0.440300D+01 0.643748 1.482285 Vib (V=0) 2 0.266215D+01 0.425232 0.979133 Vib (V=0) 3 0.197125D+01 0.294741 0.678667 Vib (V=0) 4 0.171529D+01 0.234337 0.539581 Vib (V=0) 5 0.152038D+01 0.181954 0.418963 Vib (V=0) 6 0.141888D+01 0.151946 0.349869 Vib (V=0) 7 0.131412D+01 0.118636 0.273170 Vib (V=0) 8 0.125869D+01 0.099917 0.230068 Vib (V=0) 9 0.124778D+01 0.096137 0.221363 Vib (V=0) 10 0.116834D+01 0.067571 0.155587 Vib (V=0) 11 0.114561D+01 0.059036 0.135935 Vib (V=0) 12 0.112500D+01 0.051153 0.117785 Vib (V=0) 13 0.110320D+01 0.042655 0.098216 Vib (V=0) 14 0.107565D+01 0.031671 0.072924 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750735D+06 5.875487 13.528808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000045 0.000000075 0.000000072 2 6 0.000000055 0.000000011 -0.000000089 3 6 -0.000000002 -0.000000002 -0.000000006 4 6 -0.000000026 0.000000013 -0.000000010 5 6 0.000000079 0.000000061 0.000000070 6 6 -0.000000048 -0.000000114 0.000000028 7 6 0.000000001 -0.000000002 -0.000000001 8 6 -0.000000003 -0.000000008 0.000000000 9 1 -0.000000006 -0.000000001 0.000000000 10 1 -0.000000002 0.000000000 0.000000001 11 1 -0.000000004 -0.000000002 -0.000000004 12 1 -0.000000012 0.000000002 -0.000000017 13 1 0.000000001 0.000000001 0.000000000 14 1 0.000000001 0.000000001 0.000000002 15 1 0.000000000 -0.000000002 0.000000002 16 1 0.000000000 0.000000003 -0.000000001 17 16 0.000000033 0.000000031 -0.000000081 18 8 -0.000000094 -0.000000097 0.000000020 19 8 -0.000000019 0.000000031 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000114 RMS 0.000000039 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000115 RMS 0.000000026 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 --- -0.07496 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18493 0.22374 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28526 0.36633 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53859 0.62495 0.75610 0.76645 Eigenvalues --- 0.81665 Eigenvectors required to have negative eigenvalues: R4 R18 D28 D36 R5 1 0.76462 -0.23251 0.18914 -0.18349 0.16937 D37 R1 R11 D1 D30 1 -0.16461 -0.16225 -0.15558 0.15018 0.14114 Angle between quadratic step and forces= 89.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000152 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 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R2 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R3 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R4 3.62425 0.00000 0.00000 0.00000 0.00000 3.62425 R5 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R6 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R10 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62153 0.00000 0.00000 0.00000 0.00000 2.62153 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78079 0.00000 0.00000 0.00000 0.00000 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A2 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A3 1.67339 0.00000 0.00000 0.00000 0.00000 1.67340 A4 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A5 1.63235 0.00000 0.00000 0.00000 0.00000 1.63235 A6 1.66841 0.00000 0.00000 0.00000 0.00000 1.66841 A7 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A8 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A9 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A10 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A12 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A13 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A14 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A15 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A16 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A17 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A18 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A19 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A20 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A21 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 A29 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 D1 -0.53181 0.00000 0.00000 0.00000 0.00000 -0.53181 D2 2.77177 0.00000 0.00000 0.00000 0.00000 2.77177 D3 2.91657 0.00000 0.00000 0.00000 0.00000 2.91657 D4 -0.06303 0.00000 0.00000 0.00000 0.00000 -0.06303 D5 1.16880 0.00000 0.00000 0.00000 0.00000 1.16880 D6 -1.81080 0.00000 0.00000 0.00000 0.00000 -1.81080 D7 0.51195 0.00000 0.00000 0.00000 0.00000 0.51195 D8 -2.61748 0.00000 0.00000 0.00000 0.00000 -2.61748 D9 -2.92510 0.00000 0.00000 0.00000 0.00000 -2.92510 D10 0.22865 0.00000 0.00000 0.00000 0.00000 0.22865 D11 -1.21234 0.00000 0.00000 0.00000 0.00000 -1.21234 D12 1.94142 0.00000 0.00000 0.00000 0.00000 1.94142 D13 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12037 D14 0.97750 0.00000 0.00000 0.00000 0.00000 0.97750 D15 3.03355 0.00000 0.00000 0.00000 0.00000 3.03355 D16 0.02233 0.00000 0.00000 0.00000 0.00000 0.02233 D17 -2.99131 0.00000 0.00000 0.00000 0.00000 -2.99131 D18 3.00284 0.00000 0.00000 0.00000 0.00000 3.00284 D19 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D20 -0.01294 0.00000 0.00000 0.00000 0.00000 -0.01294 D21 -3.13848 0.00000 0.00000 0.00000 0.00000 -3.13848 D22 3.11602 0.00000 0.00000 0.00000 0.00000 3.11602 D23 -0.00952 0.00000 0.00000 0.00000 0.00000 -0.00952 D24 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D25 3.12218 0.00000 0.00000 0.00000 0.00000 3.12218 D26 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D27 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D28 -0.47625 0.00000 0.00000 0.00000 0.00000 -0.47625 D29 3.04035 0.00000 0.00000 0.00000 0.00000 3.04035 D30 2.64963 0.00000 0.00000 0.00000 0.00000 2.64963 D31 -0.11695 0.00000 0.00000 0.00000 0.00000 -0.11695 D32 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D33 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D34 -3.13208 0.00000 0.00000 0.00000 0.00000 -3.13208 D35 0.01985 0.00000 0.00000 0.00000 0.00000 0.01985 D36 0.49156 0.00000 0.00000 0.00000 0.00000 0.49156 D37 -2.77944 0.00000 0.00000 0.00000 0.00000 -2.77944 D38 -3.04095 0.00000 0.00000 0.00000 0.00000 -3.04095 D39 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02877 D40 -1.84494 0.00000 0.00000 0.00000 0.00000 -1.84495 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-6.270207D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4877 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,18) 1.9179 -DE/DX = 0.0 ! ! R5 R(2,6) 1.41 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0844 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,7) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,8) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0806 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0816 -DE/DX = 0.0 ! ! R16 R(8,13) 1.0796 -DE/DX = 0.0 ! ! R17 R(8,14) 1.08 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.5458 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.9711 -DE/DX = 0.0 ! ! A3 A(2,1,18) 95.8784 -DE/DX = 0.0 ! ! A4 A(3,1,9) 117.2154 -DE/DX = 0.0 ! ! A5 A(3,1,18) 93.527 -DE/DX = 0.0 ! ! A6 A(9,1,18) 95.5927 -DE/DX = 0.0 ! ! A7 A(1,2,6) 117.956 -DE/DX = 0.0 ! ! A8 A(1,2,10) 120.9611 -DE/DX = 0.0 ! ! A9 A(6,2,10) 120.4217 -DE/DX = 0.0 ! ! A10 A(1,3,4) 115.1687 -DE/DX = 0.0 ! ! A11 A(1,3,7) 120.7076 -DE/DX = 0.0 ! ! A12 A(4,3,7) 124.1197 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2467 -DE/DX = 0.0 ! ! A14 A(3,4,8) 123.3446 -DE/DX = 0.0 ! ! A15 A(5,4,8) 121.4021 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6325 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.2525 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.4429 -DE/DX = 0.0 ! ! A19 A(2,6,5) 119.708 -DE/DX = 0.0 ! ! A20 A(2,6,11) 119.3793 -DE/DX = 0.0 ! ! A21 A(5,6,11) 120.5005 -DE/DX = 0.0 ! ! A22 A(3,7,15) 123.5075 -DE/DX = 0.0 ! ! A23 A(3,7,16) 123.4153 -DE/DX = 0.0 ! ! A24 A(15,7,16) 113.0771 -DE/DX = 0.0 ! ! A25 A(4,8,13) 123.6917 -DE/DX = 0.0 ! ! A26 A(4,8,14) 123.2968 -DE/DX = 0.0 ! ! A27 A(13,8,14) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6963 -DE/DX = 0.0 ! ! A29 A(1,18,17) 120.0821 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -30.4706 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) 158.8109 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 167.1073 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -3.6112 -DE/DX = 0.0 ! ! D5 D(18,1,2,6) 66.9672 -DE/DX = 0.0 ! ! D6 D(18,1,2,10) -103.7513 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 29.3325 -DE/DX = 0.0 ! ! D8 D(2,1,3,7) -149.9706 -DE/DX = 0.0 ! ! D9 D(9,1,3,4) -167.5961 -DE/DX = 0.0 ! ! D10 D(9,1,3,7) 13.1008 -DE/DX = 0.0 ! ! D11 D(18,1,3,4) -69.4618 -DE/DX = 0.0 ! ! D12 D(18,1,3,7) 111.235 -DE/DX = 0.0 ! ! D13 D(2,1,18,17) -64.1928 -DE/DX = 0.0 ! ! D14 D(3,1,18,17) 56.0068 -DE/DX = 0.0 ! ! D15 D(9,1,18,17) 173.8097 -DE/DX = 0.0 ! ! D16 D(1,2,6,5) 1.2794 -DE/DX = 0.0 ! ! D17 D(1,2,6,11) -171.3895 -DE/DX = 0.0 ! ! D18 D(10,2,6,5) 172.0501 -DE/DX = 0.0 ! ! D19 D(10,2,6,11) -0.6188 -DE/DX = 0.0 ! ! D20 D(1,3,4,5) -0.7414 -DE/DX = 0.0 ! ! D21 D(1,3,4,8) -179.8216 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) 178.5349 -DE/DX = 0.0 ! ! D23 D(7,3,4,8) -0.5453 -DE/DX = 0.0 ! ! D24 D(1,3,7,15) -1.2335 -DE/DX = 0.0 ! ! D25 D(1,3,7,16) 178.8875 -DE/DX = 0.0 ! ! D26 D(4,3,7,15) 179.5284 -DE/DX = 0.0 ! ! D27 D(4,3,7,16) -0.3506 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.2872 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.1994 -DE/DX = 0.0 ! ! D30 D(8,4,5,6) 151.8125 -DE/DX = 0.0 ! ! D31 D(8,4,5,12) -6.7008 -DE/DX = 0.0 ! ! D32 D(3,4,8,13) -0.4297 -DE/DX = 0.0 ! ! D33 D(3,4,8,14) -179.8372 -DE/DX = 0.0 ! ! D34 D(5,4,8,13) -179.455 -DE/DX = 0.0 ! ! D35 D(5,4,8,14) 1.1375 -DE/DX = 0.0 ! ! D36 D(4,5,6,2) 28.1642 -DE/DX = 0.0 ! ! D37 D(4,5,6,11) -159.2504 -DE/DX = 0.0 ! ! D38 D(12,5,6,2) -174.2335 -DE/DX = 0.0 ! ! D39 D(12,5,6,11) -1.6482 -DE/DX = 0.0 ! ! D40 D(19,17,18,1) -105.7075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|YRT13|21-Oct-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.9042863673,1.3911678929,-0.5365725015|C,0.3 953342755,2.0558955237,0.5766173334|C,1.4196685879,0.0033100113,-0.390 1184381|C,0.7757324409,-0.8005126837,0.6824044233|C,-0.2700743322,-0.0 967507256,1.4567827838|C,-0.2164417141,1.2835010476,1.5852149817|C,2.4 050606787,-0.4474405357,-1.1783961611|C,1.1157611916,-2.0683428215,0.9 585952466|H,1.1965822097,1.9402313274,-1.4337521056|H,0.3320009337,3.1 382439104,0.5994137453|H,-0.7463316816,1.7849254489,2.3956543892|H,-0. 8209587408,-0.698012586,2.180713708|H,1.8784335458,-2.6139561487,0.423 6404048|H,0.6457716751,-2.6523204505,1.7361275547|H,2.8611071542,0.143 1098438,-1.9600721596|H,2.824385246,-1.4411966663,-1.0984572686|S,-1.6 200544958,-0.1223306582,-0.4372740718|O,-0.7945497016,0.8151739626,-1. 2151104767|O,-1.8841846404,-1.5104866925,-0.6312483878||Version=EM64W- G09RevD.01|State=1-A|HF=0.0095354|RMSD=1.554e-009|RMSF=3.872e-008|Zero Point=0.1312649|Thermal=0.1415189|Dipole=0.2425308,0.4241635,0.5837695 |DipoleDeriv=0.4537466,0.0395192,0.3101378,-0.4413938,0.0397529,0.4726 618,-0.1004372,-0.062321,0.4590441,-0.7824482,-0.2708773,0.2607406,-0. 0234142,-0.6238034,-0.1197111,0.3319336,0.3119379,-0.8414975,-0.084133 1,0.0403897,0.0110801,0.0463084,0.0927616,-0.0594096,0.150728,-0.10201 43,-0.0724476,0.3395667,-0.1081815,0.0134585,-0.064407,0.0332329,0.018 5144,-0.1110147,0.3308499,0.000732,-0.6211327,-0.1949987,-0.0536075,-0 .3527208,-0.7429104,0.137251,-0.3477411,-0.4373509,-0.4503433,0.143102 5,0.3158374,-0.140267,0.5111039,0.6307431,-0.3014292,-0.1883654,-0.267 2087,0.1742301,-0.4396473,-0.0283833,0.0775662,0.0590772,-0.3409308,-0 .0368079,-0.0135885,0.0309252,-0.3720919,-0.4298196,0.1240873,-0.06398 65,0.0434524,-0.4910038,0.0655365,-0.0012052,0.0154744,-0.4047745,0.08 21359,0.0274966,-0.0125199,0.0559448,0.130944,-0.084583,-0.0673843,-0. 1260062,0.2147786,0.1742701,0.0218152,0.0149021,0.019181,0.3726261,0.0 63927,0.0450119,0.0092133,0.1045001,0.1419685,-0.0427094,-0.0701541,-0 .0270292,0.1239433,0.0766341,-0.0169418,0.1301315,0.2024222,0.1769807, 0.0687582,-0.0857307,0.0438243,0.1241927,-0.104451,-0.0030944,-0.03718 52,0.2391804,0.1718207,-0.1442333,0.0862044,-0.0321271,0.2019114,0.004 6317,0.0069051,0.0863362,0.1014662,0.1540589,0.0804622,-0.0426306,0.02 04509,0.2338802,-0.0759245,0.0048746,-0.1319389,0.2529158,0.215751,0.0 352404,-0.0598132,0.0945634,0.1504807,-0.0847472,-0.0997648,-0.0297129 ,0.2696314,0.2128275,-0.0256145,-0.0147763,-0.1365548,0.1612677,0.1317 465,0.0523296,0.0286725,0.1140067,0.8638997,0.2736108,-0.0541678,0.708 125,1.4323704,0.3885598,0.5239606,0.1143711,1.2956252,-0.2909718,-0.10 30324,-0.202305,0.2767408,-0.545407,-0.1094996,-0.0803143,0.3440835,-0 .7192006,-0.4819804,-0.1091666,0.0259165,-0.8011288,-0.9840801,-0.3829 009,-0.085899,-0.2082309,-0.5681321|Polar=93.8565843,11.2129653,130.07 07004,-19.0860741,-6.2347722,92.2137374|HyperPolar=-340.5945796,-162.3 676978,63.2649191,249.9075298,-263.172326,-36.9670899,106.8540045,-132 .2687005,-134.5981437,-184.385203|PG=C01 [X(C8H8O2S1)]|NImag=1||0.2302 2080,-0.14670455,0.50943410,-0.23713466,-0.00112187,0.53334320,-0.1245 1698,0.03251997,0.07299754,0.25098855,0.07665908,-0.15253149,-0.150051 57,0.00423355,0.61252782,0.15217022,-0.07847065,-0.23375213,-0.2022718 5,0.02381665,0.54613578,-0.06445230,0.05718713,-0.00291041,-0.00178099 ,0.01869805,0.00255906,0.56037583,0.04446791,-0.22053431,0.02290634,0. 02025889,-0.02918571,-0.01982749,-0.17633113,0.54573586,-0.01037564,0. 02975584,-0.05650659,0.01367201,-0.02349368,-0.00725126,-0.33205757,-0 .01282193,0.50831807,0.01030364,-0.00094815,-0.00038406,-0.00274390,0. 00065628,0.00145537,-0.09314661,-0.04955369,0.05251032,0.38603490,-0.0 0687853,-0.02787870,0.02757648,0.00514377,-0.00324432,-0.00608135,-0.0 3720867,-0.11099506,0.05602828,-0.17366067,0.83012163,0.00263717,0.026 26263,0.00343705,0.00555762,0.00069915,-0.01403495,0.04812433,0.071616 03,-0.15288893,-0.16047147,-0.14643568,0.39268695,-0.01963414,-0.01475 607,-0.01756596,-0.00911182,-0.02328505,0.02881526,-0.01408858,-0.0005 4310,0.02483601,-0.15077020,0.05475479,0.07396282,0.30707245,-0.015673 86,-0.03389080,-0.03250959,-0.04853102,-0.05193493,0.07759629,-0.00259 247,0.00902835,0.00800904,0.06179942,-0.08595128,-0.03364478,-0.030403 08,0.71124134,-0.01584616,-0.02152945,-0.03770756,-0.02044028,0.020480 17,0.04565210,0.02914335,-0.00166228,-0.01871071,0.08489630,-0.0481346 4,-0.10673711,-0.21269861,-0.02646400,0.30082335,0.00076065,0.01184415 ,0.04747521,-0.11236714,-0.07995061,0.07742283,-0.00500084,0.00073386, 0.00017944,-0.00114202,0.02152075,0.00052431,-0.05000085,0.00771893,0. 02305232,0.27506136,0.02294080,0.06075081,0.06170019,-0.02285923,-0.15 408952,0.03703433,-0.00166374,-0.00334153,-0.00703625,0.01955232,-0.04 425122,-0.03320984,0.01306557,-0.38721754,0.02772288,0.02872904,0.6805 6076,0.01389065,-0.02030826,-0.07670199,0.08160383,0.13689870,-0.18880 388,0.00242807,-0.00145786,0.00017804,0.00313187,-0.01653496,0.0050423 3,-0.00384549,-0.06985219,-0.08339128,-0.19806718,0.00282472,0.4784702 0,-0.02088638,0.02943173,0.01072858,0.00186405,0.00158546,-0.00168655, -0.33772713,0.12765987,0.22367320,-0.01934345,-0.01084348,0.02999295,- 0.00087684,0.00014222,0.00137728,-0.00002893,-0.00110968,0.00031103,0. 51498973,0.03187028,-0.02795677,-0.01511299,0.00136310,-0.00296010,-0. 00056691,0.12747569,-0.12082012,-0.09720364,-0.00707052,0.01081196,0.0 0388293,-0.00026019,0.00019428,0.00254243,-0.00084311,-0.00135829,0.00 095253,-0.17000832,0.43829430,0.01137849,-0.01651343,0.00155421,-0.002 16368,0.00045916,0.00381476,0.22290406,-0.09606636,-0.23780765,0.02860 245,0.00843528,-0.02820922,0.00221706,-0.00043591,-0.00207272,0.000737 20,0.00268712,-0.00138938,-0.31043125,0.01451975,0.44253481,-0.0008732 4,0.00144722,0.00322743,0.00218798,0.00010761,-0.00314910,0.00780516,- 0.00901841,0.00084001,-0.09504379,0.12278374,-0.02306605,-0.01312870,0 .03495166,0.00578448,-0.00285017,-0.00290347,0.00333645,-0.00124542,-0 .00206344,0.00361065,0.31471278,0.00004339,-0.00284709,-0.00018297,-0. 00227034,-0.00073435,0.00351031,-0.01097495,-0.03421785,0.03196644,0.1 2088154,-0.51179178,0.10096308,0.03315186,-0.04103550,-0.01133729,0.00 193142,0.00584231,-0.00294887,0.00263364,-0.00307606,-0.00086473,-0.16 519095,0.76023785,0.00106634,-0.00048225,-0.00329612,-0.00135510,0.000 27530,0.00275622,0.00225906,0.02872796,-0.01156186,-0.02286773,0.10097 738,-0.08277253,0.00671308,-0.01536651,0.00508257,0.00266640,0.0012511 0,-0.00163059,0.00136925,0.00397086,-0.00229778,-0.11307536,-0.1428494 4,0.31755330,-0.04751911,-0.02458407,0.04046859,-0.00013554,-0.0013007 1,0.01580609,0.00681767,0.00637677,-0.00454417,-0.00053816,0.00127902, 0.00110854,0.00064709,-0.00015064,0.00054697,0.00419565,-0.00020764,0. 00315314,-0.00060971,0.00082567,-0.00009060,0.00015787,0.00020281,-0.0 0038136,0.05063793,-0.02513065,-0.07942485,0.07762990,0.00462147,0.007 28059,-0.00962771,-0.00076335,-0.02565137,0.02297489,0.00142517,-0.002 29684,-0.00029488,0.00057064,0.00100745,0.00079238,0.00132817,-0.00230 169,0.00005686,0.00041520,-0.00144899,0.00037425,-0.00047492,-0.000195 81,0.00049273,0.02402812,0.10595384,0.03933938,0.07514838,-0.15966966, 0.01408379,0.00581299,-0.03028064,0.00053013,0.01181343,-0.00347646,-0 .00028404,0.00015171,0.00107917,-0.00051425,-0.00154570,-0.00056678,0. 00338079,0.00034144,-0.00192427,-0.00022782,0.00017126,-0.00001871,0.0 0018187,-0.00016989,-0.00015078,-0.05663751,-0.09117130,0.19454282,0.0 0361732,0.01573495,0.00967392,-0.03456208,0.01124873,-0.00637225,0.003 52991,0.00208271,0.00221220,-0.00004432,-0.00039769,-0.00041602,0.0025 5462,0.00079046,0.00389046,0.00182711,-0.01527319,0.00599588,-0.000236 30,-0.00022421,0.00007873,-0.00013145,0.00012283,-0.00005894,-0.001206 96,-0.00017577,-0.00027879,0.02881048,0.00715257,-0.02520825,-0.014628 87,0.01150508,-0.22077230,-0.00411932,0.00027008,-0.00056619,-0.000653 93,0.00012131,-0.00000999,-0.00015501,-0.00015962,0.00072496,0.0017160 4,-0.00692401,-0.02965468,0.01274486,-0.00016472,0.00003262,0.00004729 ,-0.00010211,0.00022460,-0.00010337,0.00010690,0.00058519,-0.00054157, -0.01218990,0.27443421,0.00761650,-0.02523256,-0.00286482,-0.00099600, -0.00430852,-0.03830828,0.00267523,-0.00004530,-0.00122074,0.00007116, -0.00026450,-0.00031276,0.00302651,0.00198930,-0.00011957,0.00284518,0 .02313487,-0.00205932,0.00018768,-0.00060658,0.00010272,-0.00009243,0. 00005800,0.00000457,-0.00035281,-0.00087447,-0.00047771,-0.01296038,0. 00558923,0.04650949,0.00350184,0.00066722,0.00504118,-0.00486363,0.002 74204,0.01734542,-0.00015357,-0.00027044,-0.00044978,0.00296888,-0.000 72925,0.00345778,0.00557041,0.00858928,0.00560392,-0.08603574,0.036753 18,0.06424757,-0.00002473,-0.00005976,0.00001069,0.00028951,-0.0000948 8,-0.00033754,-0.00048216,0.00006182,0.00015917,-0.00082122,-0.0002417 5,-0.00032982,0.08311736,-0.00054250,-0.00150394,0.00103147,-0.0072896 2,0.00628401,0.01024826,-0.00008475,0.00005164,0.00015766,-0.00091383, -0.00243504,-0.00067484,0.01483122,-0.02884812,-0.02336659,0.04053499, -0.07272339,-0.06345852,-0.00000472,0.00003759,-0.00003094,0.00034807, -0.00022313,-0.00017435,0.00005808,0.00027519,0.00022948,-0.00045885,0 .00045456,0.00072871,-0.04683841,0.09960605,0.00335779,0.00190783,0.00 071354,0.02154883,-0.00118588,-0.02775621,-0.00018527,0.00000764,-0.00 002350,0.00202694,-0.00032585,0.00174317,0.00650882,-0.00979062,-0.000 98548,0.06172437,-0.06588747,-0.13688504,-0.00012251,-0.00010139,0.000 08619,-0.00012480,0.00014092,-0.00017155,-0.00031117,-0.00022780,-0.00 036494,-0.00027478,0.00039677,-0.00036231,-0.09156174,0.07562741,0.165 45681,0.00191855,0.00170766,0.00185026,0.00512833,-0.00029215,-0.00129 781,-0.00089625,0.00210276,0.00086363,-0.01691979,-0.00390635,0.022442 15,-0.08062178,-0.04957055,0.06256781,-0.00056198,-0.01187252,0.004940 12,-0.00009381,-0.00054395,0.00032769,-0.00130608,0.00060102,0.0006224 8,-0.00046682,-0.00026766,0.00003413,-0.00012607,-0.00010607,0.0000941 0,-0.00074293,0.00017383,-0.00121304,0.09629547,0.00028427,0.00042464, 0.00033691,0.00055844,-0.00279907,-0.00133856,0.00122872,-0.00052401,- 0.00094594,0.00418032,0.00720159,-0.00560739,-0.05132489,-0.08959927,0 .06677835,-0.01643660,-0.03371049,0.01945247,0.00016770,0.00011576,-0. 00023446,0.00069766,-0.00065564,-0.00034592,0.00001788,-0.00006517,0.0 0008660,-0.00024464,-0.00025300,0.00031777,-0.00019623,-0.00068602,-0. 00007117,0.05988559,0.12020262,0.00121554,0.00042394,0.00076287,0.0035 0753,-0.00090399,0.00111002,0.00147801,-0.00005304,-0.00040525,0.01965 916,0.00281667,-0.01490860,0.06366549,0.06950213,-0.11567795,0.0017323 3,0.00649415,0.00302100,-0.00004908,0.00016971,-0.00018470,0.00031907, -0.00012830,-0.00070492,-0.00048161,-0.00008411,-0.00023912,-0.0000811 5,-0.00000093,0.00021383,-0.00135245,-0.00015506,-0.00007954,-0.086526 83,-0.08017573,0.13642464,-0.00011435,-0.00087405,-0.00072639,-0.00076 233,-0.00012029,0.00150278,-0.00143511,-0.00009133,-0.00196771,-0.0073 2044,0.01686560,0.00642655,0.00365468,0.00095259,0.00198485,0.00044287 ,0.00196097,-0.00047345,-0.00028750,-0.00016570,0.00024098,-0.13296537 ,0.06681701,0.06396204,-0.00004689,0.00002922,-0.00012383,0.00005612,0 .00006563,0.00002276,-0.00024723,0.00016004,-0.00000299,0.00007819,-0. 00003727,0.00000597,0.14458683,0.00021335,-0.00022223,-0.00040342,-0.0 0027721,0.00009691,0.00045979,-0.00050629,-0.00169050,-0.00028461,0.02 753318,-0.02857093,-0.01147641,0.00207318,-0.00190277,0.00186495,0.000 33363,0.00053246,-0.00025786,-0.00003222,-0.00116790,0.00060749,0.0654 0450,-0.08209838,-0.04867039,-0.00006641,0.00004364,0.00001956,0.00000 279,-0.00004287,0.00001319,-0.00018651,-0.00001567,-0.00016335,-0.0000 4567,0.00003884,0.00002413,-0.09036652,0.10798889,0.00006442,0.0002149 6,0.00010341,0.00007612,-0.00009046,-0.00004457,-0.00185467,-0.0006510 8,-0.00122834,0.00015417,-0.00110475,0.00600966,0.00304806,0.00204385, 0.00290421,-0.00036490,0.00055990,0.00045872,0.00025085,0.00083113,-0. 00060195,0.06496834,-0.05027792,-0.08474171,-0.00006960,-0.00003017,0. 00000688,0.00001178,0.00001391,0.00000507,-0.00024532,0.00013530,-0.00 021690,0.00001878,0.00003290,-0.00011436,-0.08545046,0.05206783,0.0854 2999,0.00003812,0.00022193,-0.00005737,0.00004241,0.00004148,-0.000520 57,0.00350924,0.00206895,0.00406689,0.00784284,0.00154183,-0.00239930, -0.00215408,0.00020735,-0.00125484,-0.00017352,-0.00061985,0.00022981, -0.00002899,-0.00011178,-0.00023695,-0.07477631,-0.04769376,0.05881272 ,0.00014603,0.00008422,0.00008324,0.00000778,-0.00001595,0.00001520,0. 00012281,-0.00004028,0.00002420,-0.00012077,0.00063789,0.00017542,-0.0 0700448,-0.00405180,0.01849625,0.07282754,-0.00010641,0.00014401,0.000 72096,0.00038086,0.00009838,-0.00087461,0.00253207,-0.00164296,0.00227 621,-0.00819977,-0.03063233,0.02687513,-0.00072471,-0.00085308,-0.0001 4547,-0.00051724,-0.00083147,0.00051290,0.00017665,0.00010881,-0.00036 145,-0.04586887,-0.08883526,0.07140540,0.00012533,-0.00009582,0.000112 94,-0.00001256,-0.00005097,-0.00000774,0.00010815,-0.00001637,-0.00005 569,0.00068931,-0.00047960,-0.00027641,0.00431989,0.00650984,-0.003434 52,0.04749294,0.11676203,-0.00023108,0.00004597,-0.00023018,0.00001959 ,-0.00010950,-0.00010799,0.00359195,0.00258636,0.00339545,0.00379786,0 .01663419,-0.00508560,-0.00173420,-0.00046595,-0.00170087,0.00028731,- 0.00027009,-0.00023024,-0.00041980,0.00000310,-0.00000553,0.05773420,0 .07346619,-0.13732679,0.00015428,0.00007025,0.00001508,0.00001662,0.00 006456,-0.00000438,0.00008802,-0.00005001,0.00022969,0.00011652,-0.000 29633,0.00043806,0.01427544,0.00532663,-0.00906189,-0.07744192,-0.0969 0257,0.15006995,-0.00242066,0.00061188,-0.00011807,0.00064072,-0.00042 281,-0.00102966,-0.01589253,-0.00873386,0.02781070,0.00259781,0.002909 75,0.00440914,-0.00034962,0.00019536,0.00034667,-0.00030278,-0.0007496 1,0.00035948,-0.07030107,-0.04473912,0.05354233,-0.00011539,0.00008143 ,-0.00032549,-0.00014765,0.00067711,0.00005641,0.00014373,0.00009506,- 0.00000507,-0.00001862,0.00002130,0.00003160,-0.00000958,0.00001713,0. 00016146,0.00022805,-0.00001933,0.00013265,-0.00032731,-0.00019375,-0. 00018227,0.07932054,-0.00020497,0.00075738,-0.00166322,0.00017715,-0.0 0043818,-0.00017398,0.00234572,0.00684900,-0.00281172,0.00227017,0.000 55499,0.00158729,0.00010721,0.00004681,-0.00021910,-0.00002465,-0.0000 7836,0.00010800,-0.04695914,-0.09366691,0.07626069,-0.00022452,0.00005 511,-0.00004452,0.00049722,-0.00029161,-0.00025519,0.00013221,0.000092 85,-0.00000903,-0.00003350,0.00000228,0.00002471,0.00004774,-0.0000232 8,0.00003373,0.00029589,-0.00001198,-0.00011597,-0.00024689,-0.0001460 4,0.00003252,0.04623605,0.10366572,-0.00040306,-0.00197100,-0.00194756 ,-0.00026789,0.00033951,0.00020124,0.02198942,0.00805612,-0.02015354,0 .00523061,0.00115334,0.00261231,-0.00045380,-0.00003219,-0.00050362,0. 00004581,0.00021797,-0.00024456,0.05452436,0.07412619,-0.13666301,-0.0 0018038,-0.00033272,0.00007287,0.00024079,-0.00022612,0.00034516,0.000 12627,-0.00013578,0.00009271,0.00006852,-0.00001923,0.00000236,0.00019 794,0.00001079,0.00006104,-0.00004752,0.00018066,0.00024883,-0.0001792 6,-0.00004582,-0.00042160,-0.08414643,-0.09064679,0.15607664,0.0020035 1,0.00271672,0.00471125,-0.00058952,0.00052765,0.00017246,-0.01412100, 0.02751669,0.00669923,-0.00255332,-0.00037448,-0.00070310,0.00011188,- 0.00024573,-0.00035455,0.00026522,0.00038956,-0.00006937,-0.06575995,0 .06449640,-0.00901024,-0.00076243,-0.00002949,0.00067920,-0.00004468,- 0.00016990,0.00001516,-0.00024322,0.00012712,0.00000304,-0.00000439,0. 00000838,0.00004605,-0.00003228,-0.00004182,-0.00000175,0.00041165,-0. 00045910,0.00003930,0.00012702,-0.00002191,0.00023179,0.00742024,-0.00 422648,0.00359851,0.07292703,0.00258553,-0.00078052,0.00062316,-0.0010 8526,0.00040243,0.00132930,0.01784332,-0.01574002,-0.00663869,-0.00030 203,-0.00010777,-0.00087798,-0.00039967,-0.00085598,-0.00049333,0.0005 0682,0.00109901,-0.00063284,0.06575648,-0.19629903,0.01137720,-0.00001 874,-0.00030124,0.00030902,-0.00007126,-0.00004433,0.00007697,-0.00014 196,-0.00012093,-0.00002926,0.00008084,-0.00002197,0.00002073,0.000069 65,0.00006604,-0.00003108,-0.00003089,0.00049941,-0.00017405,0.0002771 1,0.00014889,-0.00022097,0.00425466,-0.01708493,0.00907905,-0.09005496 ,0.22874187,0.00456220,0.00180141,0.00252721,-0.00028862,-0.00001649,- 0.00011381,0.01297948,-0.01745020,0.00191287,-0.00081567,-0.00121054,- 0.00210756,-0.00018527,0.00008673,0.00008758,0.00000634,-0.00004435,0. 00023442,-0.01004769,0.01279740,-0.03847985,0.00062559,0.00015859,-0.0 0090965,-0.00006262,-0.00002914,-0.00002988,-0.00027960,0.00005678,-0. 00012556,0.00000866,0.00000263,-0.00001753,-0.00007711,0.00000126,-0.0 0000331,-0.00012689,0.00034779,0.00024287,0.00007762,0.00010511,0.0002 2622,-0.00079577,0.01772309,0.00040556,-0.00650031,-0.01405199,0.03563 965,-0.01855323,-0.01667153,-0.00232246,-0.00348678,0.00172042,0.00575 212,-0.00289395,-0.00183837,0.00153639,-0.01402776,0.00611455,-0.00252 885,-0.01128803,-0.00248400,-0.00631334,-0.00402359,-0.00574197,-0.010 18577,0.00040325,0.00070516,-0.00029666,-0.00093632,-0.00024492,0.0000 6723,-0.00252803,-0.00050270,-0.00145481,0.00007583,-0.00049198,-0.000 02695,-0.00032686,0.00022237,-0.00004818,0.00210544,0.00102749,-0.0014 6723,-0.00039502,0.00038742,0.00030842,0.00033133,0.00043296,-0.000671 64,-0.00025321,-0.00031966,0.00005444,-0.00040081,0.00009483,-0.000084 13,0.20700601,-0.03142041,-0.01366327,-0.01663995,-0.00791843,0.000188 79,0.01769409,0.00351982,-0.00066424,-0.00028932,0.00153924,0.00146888 ,0.00549411,-0.00524579,-0.01695162,-0.00655295,0.00021082,0.00973583, -0.01221399,-0.00041700,-0.00097170,0.00029574,0.00010274,-0.00275841, -0.00158875,-0.00056285,-0.00027823,0.00005923,0.00030857,-0.00091699, 0.00005365,0.00062498,-0.00062859,-0.00047533,0.00354232,0.00216419,0. 00224571,-0.00038266,0.00030706,0.00076356,0.00143680,0.00080529,0.000 02313,0.00000824,0.00012807,0.00031282,-0.00003346,0.00031460,-0.00010 372,0.23612381,0.64070909,0.03225108,0.03155893,0.03888483,0.02224020, 0.00132352,-0.04729417,-0.00472581,0.00117216,-0.00212488,-0.01653466, 0.00585259,-0.00287679,0.02726404,0.03386799,0.02794075,-0.02261245,-0 .05821986,0.01194258,0.00038852,-0.00057412,-0.00124496,0.00047579,-0. 00150302,-0.00042282,0.00004382,-0.00083566,0.00171163,-0.00141869,-0. 00081987,-0.00078963,-0.00164798,-0.00062192,-0.00224823,-0.00470919,0 .00189049,-0.00993743,0.00034899,0.00049581,0.00086796,-0.00028959,0.0 0034756,-0.00026137,-0.00007479,-0.00024443,0.00063742,0.00030545,0.00 080769,0.00047267,-0.06404891,-0.05981253,0.10854567,0.04602135,0.0496 7997,0.06497868,0.03365844,-0.01204351,-0.08536572,-0.03009786,0.01260 464,-0.00919818,-0.00439964,0.00127071,-0.00745345,0.03210394,0.037153 92,0.03917430,-0.01966992,-0.05997627,0.02823175,0.00044216,-0.0001635 9,-0.00148061,-0.00020506,0.00022437,0.00101898,-0.00918496,-0.0057333 6,0.00140435,-0.00321296,0.00067725,-0.00182706,-0.00187910,-0.0000675 7,-0.00142312,-0.00308894,-0.00038217,-0.00214003,0.00079200,0.0001212 9,0.00021894,-0.00055527,-0.00047468,0.00000713,-0.00032652,0.00003349 ,-0.00040440,0.00105450,0.00057185,0.00102147,-0.12220525,-0.11804607, 0.04657365,0.08459790,0.04052195,0.02096771,0.04449201,0.01489124,-0.0 0545762,-0.05520242,-0.00085760,0.00396128,-0.00002578,-0.00159589,-0. 00080741,-0.00249166,0.01760503,0.02430538,0.03038695,-0.01220539,-0.0 3831590,0.01685075,0.00173910,-0.00067231,-0.00069113,-0.00046061,0.00 049635,0.00121833,-0.00679739,-0.00347963,0.00019901,-0.00128956,-0.00 023531,-0.00067926,-0.00083667,0.00001272,-0.00057765,-0.00114648,-0.0 0011085,-0.00093276,0.00046662,0.00020251,-0.00002306,-0.00029477,-0.0 0024309,-0.00015521,-0.00040266,-0.00041343,0.00024156,-0.00010133,0.0 0055699,-0.00006863,-0.11996845,-0.16294318,0.07847855,0.08871716,0.17 403046,-0.00771974,-0.00101659,-0.00922120,-0.00717519,-0.00950714,-0. 01186759,-0.00848321,0.00294726,-0.00065725,0.00014039,0.00082002,-0.0 0196634,-0.00021695,0.00212094,-0.01117834,-0.00093458,0.00055085,-0.0 0589677,0.00011440,0.00002728,0.00059933,-0.00067732,0.00023926,0.0002 8463,0.00158550,0.00098239,-0.00018617,0.00005873,0.00030347,-0.000324 30,-0.00018969,0.00037469,0.00072487,-0.00071256,-0.00029817,-0.000185 06,0.00009404,-0.00007897,-0.00015635,0.00006221,-0.00017262,0.0000890 9,-0.00014575,0.00035669,-0.00059077,0.00015093,-0.00026072,0.00009043 ,0.09835963,0.13510892,-0.10725081,-0.07852915,-0.12566163,0.14955101, 0.00058582,0.00077103,0.00007024,0.00041342,-0.00080449,-0.00131226,-0 .00035115,0.00050683,-0.00030771,-0.00175556,-0.00018618,-0.00160482,0 .00031098,-0.00284735,-0.00145811,-0.00039694,-0.00041847,0.00078313,- 0.00024956,-0.00048249,0.00005967,-0.00081386,-0.00019231,-0.00083601, 0.00030860,-0.00002289,0.00025276,-0.00003827,0.00027496,0.00003301,0. 00002939,-0.00011763,-0.00000061,-0.00053878,-0.00003949,0.00017982,0. 00032804,-0.00005809,0.00019655,0.00014608,-0.00013819,0.00036031,0.00 011430,0.00009713,0.00000646,0.00019044,0.00006356,-0.00001782,-0.0286 0337,-0.08339062,-0.01383329,-0.00384779,-0.01798757,0.00421942,0.0341 6841,-0.00007644,-0.00603592,-0.00470221,-0.00542205,-0.00273103,0.004 59361,-0.00011837,-0.00005277,0.00103797,0.00228589,-0.00118673,-0.002 51229,-0.00905783,-0.00750723,-0.01237963,0.00150872,0.00935214,-0.002 73625,-0.00016857,0.00080278,0.00013390,0.00048305,0.00191448,0.000997 63,0.00022325,0.00042852,-0.00053954,-0.00001481,0.00128245,0.00017249 ,-0.00014028,0.00037834,0.00073630,-0.00106825,-0.00130731,0.00103108, 0.00013503,-0.00049629,-0.00076112,-0.00093530,-0.00075008,0.00021773, 0.00015323,0.00000278,-0.00030824,-0.00002408,-0.00047251,-0.00010597, -0.09856520,-0.45604668,-0.03316434,0.00583142,-0.01185541,-0.00683538 ,0.10497289,0.47428197,0.00216158,-0.00047395,0.00057207,-0.00034882,- 0.00043736,-0.00005610,-0.00044544,0.00020253,0.00021246,-0.00031847,- 0.00035395,-0.00071137,-0.00284230,-0.00510838,-0.00313815,-0.00010119 ,0.00014690,-0.00018902,0.00006611,0.00017100,0.00028333,-0.00073866,0 .00009255,0.00023326,-0.00017586,0.00002776,-0.00031543,0.00007591,0.0 0022602,0.00004147,0.00008303,0.00001582,0.00015454,0.00046113,0.00040 627,0.00040914,0.00005486,-0.00007304,-0.00011163,0.00033644,-0.000079 13,-0.00002682,-0.00002684,0.00005734,-0.00023138,-0.00001323,-0.00021 242,-0.00005242,-0.01662866,-0.06437615,-0.01655548,0.00519043,0.01464 089,-0.00185686,0.01321005,0.05512720,0.02133927||-0.00000005,-0.00000 007,-0.00000007,-0.00000005,-0.00000001,0.00000009,0.,0.,0.,0.00000003 ,-0.00000001,0.00000001,-0.00000008,-0.00000006,-0.00000007,0.00000005 ,0.00000011,-0.00000003,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .00000001,0.,0.00000002,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,-0.0000000 3,-0.00000003,0.00000008,0.00000009,0.00000010,-0.00000002,0.00000002, -0.00000003,-0.00000002|||@ I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 21 16:11:54 2017.