Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3948. 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 06-Nov-2017 ****************************************** %chk=H:\y3c\exercise 3\ult solution\endo ts.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 0.20948 1.97836 0.47698 C -0.76275 0.99856 0.35237 C -0.48968 -0.33517 0.8807 C 0.67835 -0.62054 1.54623 H -2.10996 2.17181 -0.90117 H 0.88661 2.04204 1.30073 C -1.93586 1.17364 -0.49836 C -1.42786 -1.40194 0.54137 H 0.90997 -1.62704 1.87114 C -2.51561 -1.17098 -0.23119 C -2.7786 0.14902 -0.76691 H -1.21492 -2.39384 0.93887 H -3.21963 -1.96626 -0.47659 H -3.66163 0.27916 -1.38873 S 2.10969 -0.26873 -0.34784 O 1.76724 1.13227 -0.44905 H 0.05799 2.94956 -0.03022 H 1.24497 0.12953 2.08549 O 1.81711 -1.38207 -1.15881 Add virtual bond connecting atoms O16 and C1 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3859 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0682 calculate D2E/DX2 analytically ! ! R3 R(1,16) 2.0 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.1061 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4597 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0827 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0837 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3536 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.354 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4486 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0878 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4458 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4081 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.79 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 101.8694 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 118.9108 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 83.6008 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 112.8347 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 105.4152 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.8148 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 122.1004 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.079 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.586 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.5739 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.4495 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 121.344 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 122.7949 calculate D2E/DX2 analytically ! ! A15 A(9,4,18) 112.4721 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 116.9642 calculate D2E/DX2 analytically ! ! A17 A(2,7,11) 121.683 calculate D2E/DX2 analytically ! ! A18 A(5,7,11) 121.3499 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 121.6003 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 117.0388 calculate D2E/DX2 analytically ! ! A21 A(10,8,12) 121.3608 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 120.815 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.522 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 117.6623 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.222 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.8865 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 117.8901 calculate D2E/DX2 analytically ! ! A28 A(16,15,19) 132.5807 calculate D2E/DX2 analytically ! ! A29 A(1,16,15) 124.1949 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -32.9392 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 158.758 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 57.2676 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) -111.0352 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 172.5047 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,7) 4.2019 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,15) -39.0954 calculate D2E/DX2 analytically ! ! D8 D(6,1,16,15) 84.1545 calculate D2E/DX2 analytically ! ! D9 D(17,1,16,15) -163.8734 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 2.911 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -169.9441 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) 171.6864 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) -1.1687 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) -10.2741 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) 170.3402 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) -178.6592 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) 1.9552 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -175.3544 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) 27.0009 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,9) -2.7021 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,18) -160.3469 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,10) -0.1762 calculate D2E/DX2 analytically ! ! D23 D(2,3,8,12) 179.9077 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,10) -173.1164 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,12) 6.9674 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,10) -1.3387 calculate D2E/DX2 analytically ! ! D27 D(2,7,11,14) 179.1012 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,10) 179.3025 calculate D2E/DX2 analytically ! ! D29 D(5,7,11,14) -0.2576 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,11) 0.8435 calculate D2E/DX2 analytically ! ! D31 D(3,8,10,13) -179.4658 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,11) -179.244 calculate D2E/DX2 analytically ! ! D33 D(12,8,10,13) 0.4467 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,7) -0.088 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,14) 179.4894 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,7) -179.7903 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,14) -0.2129 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,1) 95.5622 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209480 1.978358 0.476979 2 6 0 -0.762745 0.998564 0.352368 3 6 0 -0.489680 -0.335174 0.880698 4 6 0 0.678351 -0.620541 1.546233 5 1 0 -2.109956 2.171812 -0.901167 6 1 0 0.886611 2.042039 1.300725 7 6 0 -1.935859 1.173639 -0.498362 8 6 0 -1.427857 -1.401936 0.541365 9 1 0 0.909968 -1.627040 1.871140 10 6 0 -2.515607 -1.170977 -0.231191 11 6 0 -2.778602 0.149018 -0.766906 12 1 0 -1.214915 -2.393842 0.938866 13 1 0 -3.219634 -1.966257 -0.476590 14 1 0 -3.661632 0.279164 -1.388732 15 16 0 2.109690 -0.268732 -0.347836 16 8 0 1.767241 1.132271 -0.449045 17 1 0 0.057994 2.949557 -0.030219 18 1 0 1.244974 0.129526 2.085488 19 8 0 1.817105 -1.382074 -1.158814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385910 0.000000 3 C 2.450356 1.460327 0.000000 4 C 2.849108 2.474585 1.374288 0.000000 5 H 2.704902 2.182393 3.476394 4.643453 0.000000 6 H 1.068232 2.169930 2.778802 2.681973 3.720831 7 C 2.490250 1.459654 2.503948 3.772737 1.090372 8 C 3.756515 2.498098 1.460583 2.460986 3.913800 9 H 3.928519 3.463876 2.146837 1.082706 5.588998 10 C 4.224442 2.849557 2.457487 3.696428 3.433316 11 C 3.717845 2.457271 2.861504 4.230054 2.134668 12 H 4.621512 3.472298 2.183452 2.664197 5.003201 13 H 5.313013 3.938736 3.457645 4.593153 4.305260 14 H 4.621001 3.457240 3.948291 5.315914 2.495503 15 S 3.056228 3.216708 2.875837 2.400000 4.905899 16 O 2.000000 2.657248 3.002550 2.870395 4.039519 17 H 1.106086 2.150897 3.452416 3.951663 2.462406 18 H 2.660400 2.791033 2.162519 1.083724 4.934227 19 O 4.068510 3.821876 3.252209 3.032156 5.302669 6 7 8 9 10 6 H 0.000000 7 C 3.457914 0.000000 8 C 4.218335 2.823594 0.000000 9 H 3.713228 4.642960 2.698963 0.000000 10 C 4.923954 2.429961 1.354025 4.045041 0.000000 11 C 4.614370 1.353580 2.437528 4.870238 1.448635 12 H 4.921828 3.913094 1.089600 2.443818 2.134533 13 H 6.007207 3.392271 2.136622 4.762407 1.090112 14 H 5.570226 2.138022 3.397223 5.929579 2.180868 15 S 3.090848 4.297623 3.819564 2.864994 4.713918 16 O 2.159834 3.703659 4.196638 3.705668 4.867771 17 H 1.811521 2.710810 4.633568 5.028545 4.862367 18 H 2.098090 4.228966 3.445826 1.801027 4.604376 19 O 4.317372 4.588312 3.663438 3.172306 4.435926 11 12 13 14 15 11 C 0.000000 12 H 3.438155 0.000000 13 H 2.180179 2.491032 0.000000 14 H 1.087818 4.306866 2.463591 0.000000 15 S 4.923976 4.150265 5.594628 5.889976 0.000000 16 O 4.661814 4.822139 5.871163 5.575255 1.445795 17 H 4.053641 5.577754 5.925143 4.776209 3.829846 18 H 4.932109 3.705831 5.557812 6.013932 2.612931 19 O 4.859872 3.823229 5.116194 5.729671 1.408127 16 17 18 19 16 O 0.000000 17 H 2.529717 0.000000 18 H 2.775269 3.719908 0.000000 19 O 2.613080 4.809493 3.624605 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 0.204799 1.974033 0.508368 2 6 0 -0.772771 1.001787 0.367509 3 6 0 -0.513153 -0.337905 0.887488 4 6 0 0.647124 -0.636360 1.560801 5 1 0 -2.101218 2.193947 -0.888206 6 1 0 0.875138 2.026634 1.338426 7 6 0 -1.937248 1.191462 -0.491913 8 6 0 -1.455382 -1.395636 0.531521 9 1 0 0.869234 -1.646937 1.879633 10 6 0 -2.534811 -1.151272 -0.248546 11 6 0 -2.784386 0.174669 -0.775933 12 1 0 -1.252482 -2.392072 0.922896 13 1 0 -3.241925 -1.939849 -0.506387 14 1 0 -3.661087 0.315657 -1.404316 15 16 0 2.097199 -0.279094 -0.317934 16 8 0 1.764927 1.124929 -0.410884 17 1 0 0.064168 2.950224 0.007669 18 1 0 1.213984 0.105590 2.110926 19 8 0 1.804321 -1.383973 -1.140299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6684697 0.8023999 0.6852298 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 341.0146984283 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) = -0.218296117907E-02 A.U. after 22 cycles NFock= 21 Conv=0.83D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.20D-04 Max=5.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.45D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.12D-05 Max=3.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.97D-06 Max=1.10D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.28D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.51D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=3.05D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.22D-09 Max=5.88D-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 -- -1.17668 -1.09960 -1.08656 -1.01161 -0.98256 Alpha occ. eigenvalues -- -0.89826 -0.84245 -0.76821 -0.74734 -0.71141 Alpha occ. eigenvalues -- -0.62975 -0.60686 -0.58569 -0.56952 -0.54568 Alpha occ. eigenvalues -- -0.53737 -0.52373 -0.51740 -0.50501 -0.49207 Alpha occ. eigenvalues -- -0.47820 -0.45304 -0.44486 -0.43166 -0.42674 Alpha occ. eigenvalues -- -0.39474 -0.37415 -0.34037 -0.30734 Alpha virt. eigenvalues -- -0.02918 -0.01055 0.02182 0.03477 0.04611 Alpha virt. eigenvalues -- 0.09606 0.10881 0.14465 0.14807 0.16354 Alpha virt. eigenvalues -- 0.17349 0.18426 0.19036 0.19690 0.20632 Alpha virt. eigenvalues -- 0.21090 0.21325 0.21660 0.21931 0.22663 Alpha virt. eigenvalues -- 0.22892 0.23037 0.23898 0.29068 0.29892 Alpha virt. eigenvalues -- 0.30448 0.31169 0.34059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.064829 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174908 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.796815 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.546784 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859810 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856124 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.071627 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.244808 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828521 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.059818 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.214914 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839282 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858938 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847395 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.817433 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.623913 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859346 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829376 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.605363 Mulliken charges: 1 1 C -0.064829 2 C -0.174908 3 C 0.203185 4 C -0.546784 5 H 0.140190 6 H 0.143876 7 C -0.071627 8 C -0.244808 9 H 0.171479 10 C -0.059818 11 C -0.214914 12 H 0.160718 13 H 0.141062 14 H 0.152605 15 S 1.182567 16 O -0.623913 17 H 0.140654 18 H 0.170624 19 O -0.605363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.219701 2 C -0.174908 3 C 0.203185 4 C -0.204680 7 C 0.068563 8 C -0.084089 10 C 0.081245 11 C -0.062309 15 S 1.182567 16 O -0.623913 19 O -0.605363 APT charges: 1 1 C -0.064829 2 C -0.174908 3 C 0.203185 4 C -0.546784 5 H 0.140190 6 H 0.143876 7 C -0.071627 8 C -0.244808 9 H 0.171479 10 C -0.059818 11 C -0.214914 12 H 0.160718 13 H 0.141062 14 H 0.152605 15 S 1.182567 16 O -0.623913 17 H 0.140654 18 H 0.170624 19 O -0.605363 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.219701 2 C -0.174908 3 C 0.203185 4 C -0.204680 7 C 0.068563 8 C -0.084089 10 C 0.081245 11 C -0.062309 15 S 1.182567 16 O -0.623913 19 O -0.605363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0798 Y= 1.5275 Z= 2.0141 Tot= 2.5291 N-N= 3.410146984283D+02 E-N=-6.106398351665D+02 KE=-3.441622825934D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 102.346 4.290 122.862 17.723 1.044 51.811 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 -0.025150925 0.009268556 -0.002901797 2 6 0.011677891 -0.003190944 -0.003889502 3 6 -0.000975332 0.002136715 -0.001970519 4 6 0.003207806 -0.000427750 -0.000752632 5 1 0.000155271 -0.000136911 0.000118145 6 1 0.008057497 -0.002080418 0.003149393 7 6 0.005002772 0.002700978 0.003294295 8 6 0.000330408 0.000082389 0.000755289 9 1 0.000119011 0.000799282 -0.000654088 10 6 -0.000694538 0.001000215 -0.000687880 11 6 -0.000702606 -0.001872743 0.000409665 12 1 0.000006685 0.000071620 -0.000058089 13 1 0.000097820 0.000092457 -0.000030788 14 1 0.000121368 0.000005484 0.000125165 15 16 -0.003176468 0.003618524 0.016051892 16 8 -0.003840517 0.010347628 -0.001335047 17 1 0.007151061 -0.010039220 -0.000433931 18 1 0.000154291 -0.000927003 -0.001615528 19 8 -0.001541496 -0.011448859 -0.009574041 ------------------------------------------------------------------- Cartesian Forces: Max 0.025150925 RMS 0.005657695 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020593995 RMS 0.004681921 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09610 0.00682 0.00859 0.00935 0.01114 Eigenvalues --- 0.01642 0.01962 0.02239 0.02298 0.02331 Eigenvalues --- 0.02579 0.02768 0.03028 0.03213 0.04437 Eigenvalues --- 0.04804 0.06699 0.07251 0.07665 0.08854 Eigenvalues --- 0.09899 0.10293 0.10861 0.10935 0.11072 Eigenvalues --- 0.11311 0.14262 0.14777 0.14890 0.16244 Eigenvalues --- 0.19379 0.22314 0.25237 0.26160 0.26261 Eigenvalues --- 0.26676 0.27353 0.27787 0.27941 0.28045 Eigenvalues --- 0.29764 0.40018 0.41603 0.43231 0.46935 Eigenvalues --- 0.52165 0.62177 0.64120 0.65562 0.70700 Eigenvalues --- 0.81719 Eigenvectors required to have negative eigenvalues: R3 D19 D21 R18 R7 1 -0.73289 0.26468 0.21280 0.20981 0.17552 D1 A29 A28 R1 D2 1 -0.17186 -0.15526 -0.14783 0.14411 -0.14035 RFO step: Lambda0=2.735901960D-03 Lambda=-8.29721200D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02830314 RMS(Int)= 0.00229504 Iteration 2 RMS(Cart)= 0.00299900 RMS(Int)= 0.00162607 Iteration 3 RMS(Cart)= 0.00000922 RMS(Int)= 0.00162605 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00162605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61899 -0.01277 0.00000 -0.03467 -0.03467 2.58432 R2 2.01867 0.00741 0.00000 0.02725 0.02725 2.04592 R3 3.77945 -0.01011 0.00000 0.18791 0.18791 3.96736 R4 2.09020 -0.00960 0.00000 -0.04314 -0.04314 2.04706 R5 2.75962 -0.00312 0.00000 0.00017 0.00022 2.75984 R6 2.75835 -0.00542 0.00000 0.00120 0.00125 2.75960 R7 2.59703 0.00161 0.00000 -0.00077 -0.00077 2.59626 R8 2.76010 -0.00042 0.00000 0.00080 0.00080 2.76091 R9 2.04602 -0.00091 0.00000 -0.00013 -0.00013 2.04588 R10 2.04794 -0.00136 0.00000 -0.00024 -0.00024 2.04770 R11 2.06050 -0.00019 0.00000 -0.00008 -0.00008 2.06043 R12 2.55790 0.00133 0.00000 -0.00054 -0.00054 2.55735 R13 2.55874 0.00055 0.00000 -0.00046 -0.00051 2.55823 R14 2.05905 -0.00009 0.00000 0.00012 0.00012 2.05917 R15 2.73752 -0.00085 0.00000 0.00056 0.00051 2.73803 R16 2.06001 -0.00012 0.00000 -0.00002 -0.00002 2.06000 R17 2.05568 -0.00017 0.00000 0.00006 0.00006 2.05573 R18 2.73216 0.00692 0.00000 0.01061 0.01061 2.74277 R19 2.66097 0.01489 0.00000 0.03284 0.03284 2.69382 A1 2.16054 -0.00034 0.00000 0.01098 0.00188 2.16243 A2 1.77796 -0.01677 0.00000 -0.06544 -0.06419 1.71377 A3 2.07539 0.00637 0.00000 0.05204 0.04446 2.11985 A4 1.45911 -0.00017 0.00000 -0.08891 -0.08895 1.37016 A5 1.96934 -0.00102 0.00000 0.02480 0.01642 1.98576 A6 1.83984 0.00555 0.00000 -0.05883 -0.05687 1.78298 A7 2.07371 -0.00224 0.00000 0.03941 0.03911 2.11282 A8 2.13105 0.00005 0.00000 -0.03025 -0.03086 2.10020 A9 2.06087 0.00206 0.00000 -0.00032 -0.00053 2.06034 A10 2.12208 -0.00098 0.00000 0.00103 0.00094 2.12302 A11 2.05205 -0.00011 0.00000 -0.00017 -0.00006 2.05199 A12 2.10224 0.00091 0.00000 -0.00081 -0.00082 2.10142 A13 2.11785 0.00009 0.00000 0.00146 0.00143 2.11929 A14 2.14318 0.00055 0.00000 0.00089 0.00086 2.14404 A15 1.96301 -0.00014 0.00000 0.00157 0.00155 1.96456 A16 2.04141 0.00018 0.00000 -0.00050 -0.00056 2.04085 A17 2.12377 -0.00065 0.00000 0.00038 0.00049 2.12426 A18 2.11796 0.00046 0.00000 0.00011 0.00006 2.11802 A19 2.12232 -0.00081 0.00000 0.00041 0.00041 2.12274 A20 2.04271 0.00040 0.00000 -0.00056 -0.00057 2.04215 A21 2.11815 0.00041 0.00000 0.00016 0.00015 2.11830 A22 2.10862 -0.00037 0.00000 -0.00012 -0.00016 2.10846 A23 2.12096 0.00021 0.00000 0.00036 0.00038 2.12134 A24 2.05359 0.00016 0.00000 -0.00024 -0.00022 2.05338 A25 2.09827 -0.00016 0.00000 0.00001 0.00001 2.09828 A26 2.12732 0.00006 0.00000 0.00036 0.00036 2.12768 A27 2.05757 0.00010 0.00000 -0.00036 -0.00036 2.05721 A28 2.31397 -0.00005 0.00000 -0.03708 -0.03708 2.27689 A29 2.16761 -0.02059 0.00000 -0.04661 -0.04661 2.12100 D1 -0.57490 0.00397 0.00000 0.15655 0.15719 -0.41771 D2 2.77085 0.00449 0.00000 0.10555 0.10617 2.87702 D3 0.99951 -0.00755 0.00000 0.00641 0.00721 1.00672 D4 -1.93793 -0.00703 0.00000 -0.04459 -0.04381 -1.98174 D5 3.01077 -0.00941 0.00000 -0.08759 -0.08901 2.92177 D6 0.07334 -0.00889 0.00000 -0.13859 -0.14003 -0.06669 D7 -0.68234 0.00066 0.00000 0.00491 0.00399 -0.67835 D8 1.46877 0.00021 0.00000 0.00008 0.00092 1.46970 D9 -2.86013 -0.00094 0.00000 0.00396 0.00403 -2.85610 D10 0.05081 -0.00245 0.00000 -0.04040 -0.04119 0.00962 D11 -2.96608 -0.00084 0.00000 -0.04076 -0.04168 -3.00776 D12 2.99649 -0.00316 0.00000 0.00476 0.00498 3.00147 D13 -0.02040 -0.00155 0.00000 0.00440 0.00449 -0.01591 D14 -0.17932 -0.00021 0.00000 0.04710 0.04632 -0.13299 D15 2.97300 0.00056 0.00000 0.04841 0.04748 3.02048 D16 -3.11819 0.00079 0.00000 -0.00803 -0.00779 -3.12598 D17 0.03412 0.00156 0.00000 -0.00671 -0.00663 0.02750 D18 -3.06051 0.00131 0.00000 -0.00458 -0.00464 -3.06515 D19 0.47125 -0.00021 0.00000 -0.01732 -0.01739 0.45387 D20 -0.04716 -0.00042 0.00000 -0.00415 -0.00408 -0.05124 D21 -2.79858 -0.00195 0.00000 -0.01689 -0.01683 -2.81541 D22 -0.00307 0.00056 0.00000 0.00039 0.00021 -0.00287 D23 3.13998 -0.00008 0.00000 -0.00129 -0.00131 3.13867 D24 -3.02145 0.00230 0.00000 -0.00011 -0.00041 -3.02186 D25 0.12160 0.00165 0.00000 -0.00178 -0.00192 0.11968 D26 -0.02336 -0.00052 0.00000 0.00405 0.00387 -0.01950 D27 3.12591 -0.00056 0.00000 0.00226 0.00227 3.12817 D28 3.12942 0.00028 0.00000 0.00543 0.00508 3.13450 D29 -0.00450 0.00024 0.00000 0.00364 0.00348 -0.00102 D30 0.01472 0.00044 0.00000 -0.00321 -0.00312 0.01160 D31 -3.13227 -0.00023 0.00000 -0.00219 -0.00210 -3.13437 D32 -3.12840 0.00112 0.00000 -0.00147 -0.00154 -3.12994 D33 0.00780 0.00045 0.00000 -0.00044 -0.00052 0.00728 D34 -0.00154 -0.00050 0.00000 0.00101 0.00111 -0.00043 D35 3.13268 -0.00046 0.00000 0.00273 0.00265 3.13533 D36 -3.13793 0.00015 0.00000 0.00003 0.00012 -3.13781 D37 -0.00372 0.00019 0.00000 0.00175 0.00166 -0.00205 D38 1.66788 0.00367 0.00000 0.09187 0.09187 1.75974 Item Value Threshold Converged? Maximum Force 0.020594 0.000450 NO RMS Force 0.004682 0.000300 NO Maximum Displacement 0.118099 0.001800 NO RMS Displacement 0.027922 0.001200 NO Predicted change in Energy=-3.235081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146985 2.019038 0.502536 2 6 0 -0.756489 1.002955 0.355798 3 6 0 -0.479609 -0.332631 0.877754 4 6 0 0.687772 -0.618596 1.543334 5 1 0 -2.114394 2.180226 -0.882678 6 1 0 0.899682 2.050146 1.280109 7 6 0 -1.933327 1.179028 -0.490709 8 6 0 -1.414411 -1.400921 0.532142 9 1 0 0.920823 -1.624957 1.867404 10 6 0 -2.502008 -1.170131 -0.240209 11 6 0 -2.770959 0.152613 -0.766836 12 1 0 -1.197504 -2.394239 0.924115 13 1 0 -3.202254 -1.966804 -0.491789 14 1 0 -3.655198 0.282962 -1.386952 15 16 0 2.062269 -0.303947 -0.295027 16 8 0 1.777952 1.110061 -0.457328 17 1 0 0.047665 2.947534 -0.046537 18 1 0 1.260477 0.132358 2.074617 19 8 0 1.787453 -1.407318 -1.154745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367561 0.000000 3 C 2.462469 1.460443 0.000000 4 C 2.886663 2.474987 1.373882 0.000000 5 H 2.656809 2.182589 3.476506 4.644467 0.000000 6 H 1.082654 2.166533 2.782438 2.690051 3.712038 7 C 2.453538 1.460316 2.504217 3.773453 1.090331 8 C 3.759648 2.498515 1.461008 2.460430 3.913605 9 H 3.967416 3.464715 2.147259 1.082634 5.590609 10 C 4.211844 2.850327 2.457915 3.695932 3.433352 11 C 3.689071 2.457941 2.861892 4.230186 2.134411 12 H 4.632752 3.472522 2.183518 2.662820 5.003091 13 H 5.300285 3.939497 3.458174 4.592570 4.305124 14 H 4.587017 3.458046 3.948698 5.316087 2.495592 15 S 3.114591 3.174424 2.799532 2.316855 4.894994 16 O 2.099436 2.663839 2.993390 2.859964 4.059129 17 H 1.083259 2.142410 3.448451 3.956603 2.441801 18 H 2.696454 2.789342 2.162543 1.083597 4.932455 19 O 4.144590 3.816123 3.228865 3.018445 5.307438 6 7 8 9 10 6 H 0.000000 7 C 3.452620 0.000000 8 C 4.221889 2.823409 0.000000 9 H 3.721793 4.644265 2.699339 0.000000 10 C 4.924738 2.429958 1.353757 4.045327 0.000000 11 C 4.611315 1.353293 2.437424 4.871163 1.448904 12 H 4.927219 3.912979 1.089666 2.443133 2.134437 13 H 6.008443 3.392114 2.136596 4.762606 1.090103 14 H 5.566246 2.137996 3.396986 5.930511 2.180905 15 S 3.061767 4.266414 3.738297 2.779222 4.646064 16 O 2.161899 3.712069 4.180342 3.690444 4.854325 17 H 1.814174 2.692439 4.624024 5.033214 4.847010 18 H 2.106971 4.228096 3.447491 1.801793 4.605560 19 O 4.320962 4.579774 3.619055 3.151475 4.392278 11 12 13 14 15 11 C 0.000000 12 H 3.438246 0.000000 13 H 2.180274 2.491286 0.000000 14 H 1.087848 4.306820 2.463315 0.000000 15 S 4.877617 4.059772 5.524402 5.850316 0.000000 16 O 4.658872 4.800192 5.854121 5.573815 1.451412 17 H 4.034235 5.570202 5.908548 4.754771 3.833080 18 H 4.932214 3.707967 5.559576 6.014067 2.539378 19 O 4.833526 3.769037 5.064554 5.703807 1.425506 16 17 18 19 16 O 0.000000 17 H 2.557137 0.000000 18 H 2.763047 3.727656 0.000000 19 O 2.612217 4.818685 3.616225 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 0.127047 2.030067 0.496423 2 6 0 -0.768212 1.005812 0.356302 3 6 0 -0.479499 -0.324742 0.884661 4 6 0 0.691217 -0.597626 1.549875 5 1 0 -2.137688 2.165443 -0.886068 6 1 0 0.880641 2.071388 1.272652 7 6 0 -1.947749 1.167802 -0.489258 8 6 0 -1.405955 -1.402483 0.545986 9 1 0 0.933077 -1.600350 1.878731 10 6 0 -2.496596 -1.184659 -0.225839 11 6 0 -2.777280 0.133095 -0.758816 12 1 0 -1.180243 -2.391948 0.942703 13 1 0 -3.190608 -1.988374 -0.472243 14 1 0 -3.663507 0.252944 -1.378211 15 16 0 2.060271 -0.281073 -0.292217 16 8 0 1.764019 1.129684 -0.461316 17 1 0 0.019215 2.954879 -0.057243 18 1 0 1.258495 0.160753 2.076409 19 8 0 1.793287 -1.391079 -1.145841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6570377 0.8163181 0.6914898 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 341.3341374897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3c\exercise 3\ult solution\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.007777 -0.003140 -0.005475 Ang= 1.15 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) = -0.526528896177E-02 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9998 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 -0.002310926 0.002116091 0.002649906 2 6 0.000064228 -0.002965691 -0.002408407 3 6 -0.001550845 0.000377756 0.000116662 4 6 0.001256778 -0.000264641 -0.000485137 5 1 0.000034851 -0.000030771 -0.000135741 6 1 0.001555265 -0.000093132 -0.000289510 7 6 0.000044472 0.000072567 0.000531558 8 6 0.000259011 0.000165222 0.000448943 9 1 -0.000233987 -0.000077552 0.000357555 10 6 -0.000214285 0.000266444 -0.000211624 11 6 -0.000230950 -0.000341433 0.000158455 12 1 -0.000011885 -0.000004746 -0.000023092 13 1 0.000024252 -0.000018265 -0.000013971 14 1 0.000014412 0.000012669 0.000003234 15 16 0.000312290 -0.000108752 0.000380616 16 8 -0.000621196 0.001319738 -0.000307351 17 1 0.001851377 0.000097007 -0.000813941 18 1 -0.000326153 0.000063797 0.000650211 19 8 0.000083289 -0.000586307 -0.000608366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002965691 RMS 0.000911730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002722588 RMS 0.000586057 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.09750 0.00681 0.00859 0.00929 0.01110 Eigenvalues --- 0.01688 0.01974 0.02268 0.02300 0.02338 Eigenvalues --- 0.02618 0.02772 0.03030 0.03235 0.04364 Eigenvalues --- 0.04864 0.06561 0.07294 0.07676 0.08833 Eigenvalues --- 0.09910 0.10292 0.10861 0.10934 0.11071 Eigenvalues --- 0.11311 0.14239 0.14777 0.14889 0.16240 Eigenvalues --- 0.19347 0.22434 0.25249 0.26158 0.26260 Eigenvalues --- 0.26676 0.27352 0.27781 0.27941 0.28045 Eigenvalues --- 0.29739 0.40016 0.41638 0.43231 0.46936 Eigenvalues --- 0.52223 0.62226 0.64121 0.65570 0.70700 Eigenvalues --- 0.81943 Eigenvectors required to have negative eigenvalues: R3 D19 D21 R18 D1 1 0.72930 -0.26374 -0.21094 -0.20974 0.18013 R7 A29 A28 D2 R1 1 -0.17536 0.15710 0.14943 0.14484 -0.14117 RFO step: Lambda0=1.132763201D-08 Lambda=-2.90007021D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01680464 RMS(Int)= 0.00015412 Iteration 2 RMS(Cart)= 0.00021703 RMS(Int)= 0.00008250 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58432 0.00272 0.00000 0.00289 0.00289 2.58720 R2 2.04592 0.00087 0.00000 0.00355 0.00355 2.04947 R3 3.96736 -0.00020 0.00000 -0.00019 -0.00019 3.96717 R4 2.04706 0.00033 0.00000 -0.00037 -0.00037 2.04670 R5 2.75984 0.00002 0.00000 -0.00126 -0.00124 2.75860 R6 2.75960 -0.00008 0.00000 -0.00180 -0.00178 2.75781 R7 2.59626 0.00090 0.00000 0.00147 0.00147 2.59773 R8 2.76091 -0.00024 0.00000 -0.00119 -0.00119 2.75971 R9 2.04588 0.00013 0.00000 0.00016 0.00016 2.04605 R10 2.04770 0.00019 0.00000 0.00021 0.00021 2.04791 R11 2.06043 0.00001 0.00000 0.00001 0.00001 2.06044 R12 2.55735 0.00019 0.00000 0.00087 0.00087 2.55822 R13 2.55823 0.00014 0.00000 0.00071 0.00070 2.55893 R14 2.05917 -0.00001 0.00000 -0.00017 -0.00017 2.05900 R15 2.73803 -0.00033 0.00000 -0.00085 -0.00087 2.73716 R16 2.06000 0.00000 0.00000 0.00003 0.00003 2.06003 R17 2.05573 -0.00001 0.00000 -0.00010 -0.00010 2.05563 R18 2.74277 0.00073 0.00000 0.00174 0.00174 2.74451 R19 2.69382 0.00080 0.00000 0.00093 0.00093 2.69475 A1 2.16243 0.00008 0.00000 -0.00012 -0.00044 2.16199 A2 1.71377 0.00108 0.00000 -0.00549 -0.00544 1.70832 A3 2.11985 0.00088 0.00000 0.01150 0.01106 2.13091 A4 1.37016 -0.00040 0.00000 -0.00652 -0.00651 1.36365 A5 1.98576 -0.00072 0.00000 -0.00300 -0.00343 1.98233 A6 1.78298 -0.00227 0.00000 -0.03478 -0.03466 1.74832 A7 2.11282 0.00052 0.00000 -0.00026 -0.00040 2.11242 A8 2.10020 -0.00024 0.00000 0.00280 0.00267 2.10287 A9 2.06034 -0.00021 0.00000 0.00106 0.00099 2.06133 A10 2.12302 0.00024 0.00000 -0.00157 -0.00158 2.12144 A11 2.05199 0.00011 0.00000 0.00013 0.00016 2.05216 A12 2.10142 -0.00032 0.00000 0.00142 0.00141 2.10282 A13 2.11929 -0.00016 0.00000 -0.00180 -0.00184 2.11745 A14 2.14404 -0.00017 0.00000 -0.00087 -0.00090 2.14314 A15 1.96456 0.00003 0.00000 -0.00192 -0.00196 1.96260 A16 2.04085 -0.00003 0.00000 0.00104 0.00103 2.04188 A17 2.12426 0.00015 0.00000 -0.00087 -0.00084 2.12342 A18 2.11802 -0.00012 0.00000 -0.00016 -0.00018 2.11784 A19 2.12274 0.00006 0.00000 -0.00063 -0.00062 2.12211 A20 2.04215 -0.00001 0.00000 0.00075 0.00075 2.04290 A21 2.11830 -0.00005 0.00000 -0.00012 -0.00012 2.11817 A22 2.10846 -0.00006 0.00000 0.00021 0.00020 2.10866 A23 2.12134 0.00001 0.00000 -0.00050 -0.00050 2.12084 A24 2.05338 0.00005 0.00000 0.00029 0.00029 2.05367 A25 2.09828 -0.00004 0.00000 -0.00005 -0.00005 2.09823 A26 2.12768 0.00001 0.00000 -0.00043 -0.00043 2.12725 A27 2.05721 0.00004 0.00000 0.00047 0.00046 2.05768 A28 2.27689 -0.00001 0.00000 -0.00079 -0.00079 2.27610 A29 2.12100 0.00153 0.00000 -0.00287 -0.00287 2.11813 D1 -0.41771 0.00121 0.00000 0.04004 0.04007 -0.37764 D2 2.87702 0.00064 0.00000 0.01209 0.01211 2.88913 D3 1.00672 0.00144 0.00000 0.02857 0.02863 1.03534 D4 -1.98174 0.00087 0.00000 0.00062 0.00066 -1.98108 D5 2.92177 -0.00026 0.00000 -0.01378 -0.01385 2.90792 D6 -0.06669 -0.00083 0.00000 -0.04173 -0.04181 -0.10850 D7 -0.67835 0.00038 0.00000 -0.01411 -0.01396 -0.69232 D8 1.46970 0.00028 0.00000 -0.01368 -0.01379 1.45591 D9 -2.85610 -0.00022 0.00000 -0.01317 -0.01321 -2.86931 D10 0.00962 -0.00009 0.00000 -0.03078 -0.03076 -0.02114 D11 -3.00776 -0.00032 0.00000 -0.03078 -0.03076 -3.03852 D12 3.00147 0.00047 0.00000 -0.00329 -0.00330 2.99817 D13 -0.01591 0.00024 0.00000 -0.00330 -0.00330 -0.01921 D14 -0.13299 0.00044 0.00000 0.03428 0.03430 -0.09870 D15 3.02048 0.00037 0.00000 0.03296 0.03298 3.05346 D16 -3.12598 -0.00018 0.00000 0.00727 0.00726 -3.11871 D17 0.02750 -0.00025 0.00000 0.00595 0.00595 0.03344 D18 -3.06515 -0.00049 0.00000 0.00380 0.00381 -3.06134 D19 0.45387 0.00047 0.00000 0.01933 0.01932 0.47319 D20 -0.05124 -0.00023 0.00000 0.00371 0.00372 -0.04753 D21 -2.81541 0.00074 0.00000 0.01923 0.01923 -2.79618 D22 -0.00287 -0.00007 0.00000 -0.00110 -0.00110 -0.00397 D23 3.13867 0.00000 0.00000 0.00047 0.00047 3.13914 D24 -3.02186 -0.00034 0.00000 -0.00089 -0.00088 -3.02274 D25 0.11968 -0.00027 0.00000 0.00068 0.00069 0.12037 D26 -0.01950 0.00008 0.00000 -0.00407 -0.00407 -0.02356 D27 3.12817 0.00008 0.00000 -0.00229 -0.00229 3.12588 D28 3.13450 0.00001 0.00000 -0.00546 -0.00545 3.12905 D29 -0.00102 0.00001 0.00000 -0.00367 -0.00367 -0.00469 D30 0.01160 -0.00010 0.00000 0.00314 0.00314 0.01474 D31 -3.13437 0.00001 0.00000 0.00213 0.00212 -3.13224 D32 -3.12994 -0.00017 0.00000 0.00150 0.00150 -3.12844 D33 0.00728 -0.00007 0.00000 0.00049 0.00049 0.00777 D34 -0.00043 0.00009 0.00000 -0.00055 -0.00055 -0.00098 D35 3.13533 0.00009 0.00000 -0.00227 -0.00226 3.13307 D36 -3.13781 -0.00001 0.00000 0.00043 0.00042 -3.13739 D37 -0.00205 -0.00001 0.00000 -0.00129 -0.00129 -0.00334 D38 1.75974 0.00055 0.00000 0.01636 0.01636 1.77611 Item Value Threshold Converged? Maximum Force 0.002723 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.060402 0.001800 NO RMS Displacement 0.016932 0.001200 NO Predicted change in Energy=-1.469351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141667 2.017472 0.513456 2 6 0 -0.753649 0.995505 0.344945 3 6 0 -0.482794 -0.337376 0.875079 4 6 0 0.686336 -0.623420 1.539159 5 1 0 -2.101495 2.170637 -0.906188 6 1 0 0.898934 2.035852 1.289611 7 6 0 -1.928674 1.172753 -0.502208 8 6 0 -1.424117 -1.402434 0.540024 9 1 0 0.916120 -1.629638 1.866281 10 6 0 -2.513591 -1.169929 -0.229809 11 6 0 -2.775026 0.149774 -0.766491 12 1 0 -1.212374 -2.394266 0.938278 13 1 0 -3.220115 -1.963963 -0.472074 14 1 0 -3.659674 0.281318 -1.385676 15 16 0 2.073617 -0.283029 -0.302085 16 8 0 1.777455 1.130186 -0.458206 17 1 0 0.068556 2.944062 -0.042527 18 1 0 1.254335 0.126480 2.077168 19 8 0 1.819416 -1.382610 -1.173736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369088 0.000000 3 C 2.462931 1.459786 0.000000 4 C 2.884968 2.473989 1.374660 0.000000 5 H 2.659064 2.182419 3.476094 4.643110 0.000000 6 H 1.084531 2.169273 2.777268 2.679403 3.720520 7 C 2.455898 1.459373 2.503592 3.772492 1.090339 8 C 3.761402 2.497538 1.460376 2.461533 3.913720 9 H 3.966274 3.463231 2.146948 1.082721 5.588799 10 C 4.214542 2.849008 2.457247 3.696953 3.433175 11 C 3.692378 2.456932 2.861187 4.230234 2.134724 12 H 4.634365 3.471747 2.183364 2.664968 5.003092 13 H 5.303270 3.938202 3.457388 4.593744 4.305193 14 H 4.590329 3.456890 3.947956 5.316109 2.495467 15 S 3.112852 3.169658 2.814944 2.330364 4.880264 16 O 2.099335 2.658886 3.006678 2.873176 4.040974 17 H 1.083065 2.150123 3.451640 3.950988 2.460329 18 H 2.694267 2.790663 2.162822 1.083709 4.933617 19 O 4.149942 3.818702 3.254279 3.036453 5.298177 6 7 8 9 10 6 H 0.000000 7 C 3.457010 0.000000 8 C 4.216664 2.823546 0.000000 9 H 3.710615 4.642843 2.699497 0.000000 10 C 4.922499 2.429915 1.354126 4.045720 0.000000 11 C 4.613331 1.353751 2.437476 4.870560 1.448445 12 H 4.920061 3.913018 1.089574 2.444654 2.134618 13 H 6.005716 3.392303 2.136649 4.763205 1.090118 14 H 5.569241 2.138114 3.397213 5.929997 2.180746 15 S 3.048046 4.263529 3.767805 2.802672 4.672718 16 O 2.155665 3.706635 4.202462 3.709686 4.873990 17 H 1.813550 2.708832 4.632436 5.027986 4.860811 18 H 2.095771 4.228405 3.445939 1.800782 4.604356 19 O 4.312917 4.585740 3.668497 3.180986 4.439728 11 12 13 14 15 11 C 0.000000 12 H 3.438061 0.000000 13 H 2.180063 2.491040 0.000000 14 H 1.087794 4.306831 2.463569 0.000000 15 S 4.890023 4.097995 5.556801 5.862020 0.000000 16 O 4.667047 4.828147 5.877896 5.580604 1.452330 17 H 4.051929 5.576783 5.923562 4.774301 3.808117 18 H 4.931804 3.706196 5.557814 6.013547 2.549464 19 O 4.860344 3.830901 5.121248 5.730096 1.425999 16 17 18 19 16 O 0.000000 17 H 2.526513 0.000000 18 H 2.776545 3.719938 0.000000 19 O 2.613023 4.802628 3.628367 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 0.134252 2.017976 0.526090 2 6 0 -0.761036 0.996863 0.352340 3 6 0 -0.492438 -0.337448 0.880018 4 6 0 0.674526 -0.625693 1.546952 5 1 0 -2.104499 2.175721 -0.900000 6 1 0 0.889159 2.034080 1.304591 7 6 0 -1.933389 1.176764 -0.497950 8 6 0 -1.433245 -1.401222 0.539480 9 1 0 0.902830 -1.632824 1.872297 10 6 0 -2.520257 -1.166296 -0.233095 11 6 0 -2.779422 0.154850 -0.767324 12 1 0 -1.223193 -2.394133 0.935937 13 1 0 -3.226420 -1.959388 -0.479462 14 1 0 -3.662116 0.288346 -1.388876 15 16 0 2.067575 -0.281455 -0.289216 16 8 0 1.772568 1.132284 -0.442763 17 1 0 0.063280 2.945965 -0.027833 18 1 0 1.241242 0.122606 2.088530 19 8 0 1.815504 -1.378767 -1.164338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6584839 0.8094271 0.6883700 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 341.0186266026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3c\exercise 3\ult solution\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005253 0.002047 0.002394 Ang= -0.70 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) = -0.540308873781E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9998 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 -0.000388198 -0.000439300 0.000073589 2 6 0.000180433 0.000451472 -0.000006745 3 6 0.000585572 -0.000134946 0.000197898 4 6 -0.000255751 0.000002769 -0.000191519 5 1 0.000002147 0.000010294 0.000007097 6 1 0.000042381 0.000236258 0.000005761 7 6 -0.000112023 -0.000134129 -0.000114448 8 6 -0.000045868 -0.000072283 -0.000050873 9 1 0.000062162 0.000056393 -0.000130672 10 6 0.000033301 -0.000084637 0.000053060 11 6 0.000034222 0.000132756 -0.000029582 12 1 0.000000084 -0.000002349 0.000002674 13 1 -0.000002666 0.000000234 0.000002972 14 1 -0.000007738 0.000004811 0.000000147 15 16 -0.000353264 0.000050914 0.000215787 16 8 -0.000084522 -0.000288897 -0.000001312 17 1 0.000224111 0.000127744 0.000012771 18 1 0.000046765 -0.000030604 -0.000174686 19 8 0.000038852 0.000113500 0.000128079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585572 RMS 0.000170136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001292118 RMS 0.000284545 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.09658 0.00668 0.00849 0.00893 0.01098 Eigenvalues --- 0.01630 0.01974 0.02265 0.02300 0.02357 Eigenvalues --- 0.02544 0.02772 0.03026 0.03222 0.04431 Eigenvalues --- 0.04847 0.06486 0.07279 0.07658 0.08851 Eigenvalues --- 0.09924 0.10292 0.10861 0.10935 0.11072 Eigenvalues --- 0.11311 0.14213 0.14775 0.14887 0.16227 Eigenvalues --- 0.19326 0.22457 0.25246 0.26156 0.26259 Eigenvalues --- 0.26676 0.27352 0.27777 0.27937 0.28045 Eigenvalues --- 0.29715 0.40016 0.41648 0.43232 0.46918 Eigenvalues --- 0.52219 0.62281 0.64121 0.65569 0.70701 Eigenvalues --- 0.82029 Eigenvectors required to have negative eigenvalues: R3 D19 D21 R18 R7 1 0.72562 -0.27402 -0.22081 -0.21078 -0.17615 D1 A29 A28 R1 D2 1 0.15992 0.15952 0.15174 -0.14118 0.13872 RFO step: Lambda0=5.271469416D-06 Lambda=-1.74841254D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00320231 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58720 -0.00044 0.00000 -0.00143 -0.00143 2.58577 R2 2.04947 0.00004 0.00000 -0.00013 -0.00013 2.04934 R3 3.96717 -0.00042 0.00000 0.00999 0.00999 3.97716 R4 2.04670 0.00009 0.00000 0.00051 0.00051 2.04721 R5 2.75860 0.00008 0.00000 0.00097 0.00097 2.75957 R6 2.75781 0.00008 0.00000 0.00070 0.00070 2.75851 R7 2.59773 -0.00037 0.00000 -0.00052 -0.00052 2.59721 R8 2.75971 0.00006 0.00000 0.00032 0.00032 2.76003 R9 2.04605 -0.00008 0.00000 0.00004 0.00004 2.04609 R10 2.04791 -0.00008 0.00000 0.00012 0.00012 2.04804 R11 2.06044 0.00001 0.00000 0.00007 0.00007 2.06051 R12 2.55822 -0.00005 0.00000 -0.00035 -0.00035 2.55787 R13 2.55893 0.00000 0.00000 -0.00017 -0.00017 2.55876 R14 2.05900 0.00000 0.00000 0.00006 0.00006 2.05906 R15 2.73716 0.00014 0.00000 0.00037 0.00037 2.73754 R16 2.06003 0.00000 0.00000 0.00000 0.00000 2.06002 R17 2.05563 0.00001 0.00000 0.00006 0.00006 2.05570 R18 2.74451 -0.00019 0.00000 -0.00091 -0.00091 2.74360 R19 2.69475 -0.00017 0.00000 -0.00004 -0.00004 2.69470 A1 2.16199 0.00010 0.00000 0.00260 0.00260 2.16459 A2 1.70832 -0.00129 0.00000 -0.00480 -0.00480 1.70353 A3 2.13091 0.00020 0.00000 0.00140 0.00140 2.13231 A4 1.36365 0.00016 0.00000 -0.00048 -0.00047 1.36318 A5 1.98233 -0.00025 0.00000 -0.00335 -0.00336 1.97897 A6 1.74832 0.00084 0.00000 0.00073 0.00073 1.74905 A7 2.11242 -0.00050 0.00000 0.00058 0.00058 2.11300 A8 2.10287 0.00047 0.00000 -0.00004 -0.00004 2.10283 A9 2.06133 0.00002 0.00000 -0.00054 -0.00054 2.06079 A10 2.12144 -0.00010 0.00000 0.00056 0.00056 2.12199 A11 2.05216 0.00001 0.00000 -0.00003 -0.00003 2.05213 A12 2.10282 0.00007 0.00000 -0.00056 -0.00056 2.10226 A13 2.11745 0.00005 0.00000 0.00020 0.00020 2.11765 A14 2.14314 0.00002 0.00000 -0.00020 -0.00020 2.14294 A15 1.96260 0.00001 0.00000 0.00029 0.00029 1.96289 A16 2.04188 0.00001 0.00000 -0.00045 -0.00045 2.04143 A17 2.12342 -0.00004 0.00000 0.00032 0.00032 2.12374 A18 2.11784 0.00003 0.00000 0.00013 0.00013 2.11797 A19 2.12211 -0.00004 0.00000 0.00020 0.00020 2.12231 A20 2.04290 0.00002 0.00000 -0.00016 -0.00016 2.04274 A21 2.11817 0.00002 0.00000 -0.00004 -0.00004 2.11814 A22 2.10866 0.00002 0.00000 -0.00005 -0.00005 2.10861 A23 2.12084 -0.00001 0.00000 0.00012 0.00012 2.12096 A24 2.05367 -0.00001 0.00000 -0.00007 -0.00007 2.05360 A25 2.09823 0.00002 0.00000 0.00005 0.00005 2.09829 A26 2.12725 -0.00001 0.00000 0.00006 0.00006 2.12731 A27 2.05768 -0.00001 0.00000 -0.00011 -0.00011 2.05756 A28 2.27610 0.00008 0.00000 0.00067 0.00067 2.27677 A29 2.11813 -0.00124 0.00000 -0.00027 -0.00027 2.11785 D1 -0.37764 -0.00008 0.00000 0.00318 0.00318 -0.37445 D2 2.88913 0.00010 0.00000 0.00319 0.00319 2.89232 D3 1.03534 -0.00073 0.00000 -0.00047 -0.00047 1.03487 D4 -1.98108 -0.00055 0.00000 -0.00046 -0.00047 -1.98154 D5 2.90792 -0.00053 0.00000 -0.00246 -0.00246 2.90546 D6 -0.10850 -0.00036 0.00000 -0.00245 -0.00245 -0.11095 D7 -0.69232 -0.00021 0.00000 -0.00380 -0.00380 -0.69611 D8 1.45591 0.00011 0.00000 -0.00038 -0.00037 1.45553 D9 -2.86931 -0.00026 0.00000 -0.00399 -0.00399 -2.87329 D10 -0.02114 -0.00018 0.00000 -0.00225 -0.00225 -0.02339 D11 -3.03852 -0.00001 0.00000 -0.00191 -0.00191 -3.04044 D12 2.99817 -0.00032 0.00000 -0.00223 -0.00223 2.99595 D13 -0.01921 -0.00014 0.00000 -0.00189 -0.00189 -0.02109 D14 -0.09870 -0.00011 0.00000 0.00199 0.00199 -0.09671 D15 3.05346 -0.00005 0.00000 0.00187 0.00187 3.05533 D16 -3.11871 0.00010 0.00000 0.00192 0.00192 -3.11679 D17 0.03344 0.00016 0.00000 0.00180 0.00180 0.03525 D18 -3.06134 0.00021 0.00000 0.00127 0.00127 -3.06008 D19 0.47319 -0.00005 0.00000 0.00030 0.00030 0.47349 D20 -0.04753 0.00002 0.00000 0.00096 0.00096 -0.04657 D21 -2.79618 -0.00023 0.00000 -0.00001 -0.00001 -2.79619 D22 -0.00397 0.00004 0.00000 0.00074 0.00074 -0.00323 D23 3.13914 -0.00001 0.00000 0.00088 0.00088 3.14003 D24 -3.02274 0.00022 0.00000 0.00099 0.00099 -3.02175 D25 0.12037 0.00017 0.00000 0.00114 0.00114 0.12151 D26 -0.02356 -0.00006 0.00000 -0.00047 -0.00047 -0.02403 D27 3.12588 -0.00006 0.00000 -0.00036 -0.00036 3.12553 D28 3.12905 0.00000 0.00000 -0.00059 -0.00059 3.12846 D29 -0.00469 0.00000 0.00000 -0.00048 -0.00048 -0.00517 D30 0.01474 0.00006 0.00000 0.00063 0.00063 0.01537 D31 -3.13224 -0.00001 0.00000 0.00045 0.00045 -3.13179 D32 -3.12844 0.00011 0.00000 0.00048 0.00048 -3.12796 D33 0.00777 0.00004 0.00000 0.00030 0.00030 0.00807 D34 -0.00098 -0.00005 0.00000 -0.00079 -0.00079 -0.00177 D35 3.13307 -0.00006 0.00000 -0.00090 -0.00090 3.13217 D36 -3.13739 0.00002 0.00000 -0.00062 -0.00062 -3.13801 D37 -0.00334 0.00001 0.00000 -0.00073 -0.00073 -0.00407 D38 1.77611 -0.00001 0.00000 0.00580 0.00580 1.78191 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.011671 0.001800 NO RMS Displacement 0.003204 0.001200 NO Predicted change in Energy=-6.107562D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138770 2.019992 0.515825 2 6 0 -0.754114 0.997177 0.345704 3 6 0 -0.481836 -0.336561 0.874372 4 6 0 0.687829 -0.623356 1.536620 5 1 0 -2.102079 2.171164 -0.906484 6 1 0 0.898210 2.040045 1.289716 7 6 0 -1.929214 1.173373 -0.502199 8 6 0 -1.422981 -1.401934 0.539084 9 1 0 0.918706 -1.630132 1.861316 10 6 0 -2.512891 -1.169701 -0.230056 11 6 0 -2.774898 0.150136 -0.766665 12 1 0 -1.210582 -2.393847 0.936875 13 1 0 -3.219374 -1.963844 -0.472074 14 1 0 -3.659523 0.281217 -1.386040 15 16 0 2.070808 -0.286490 -0.298766 16 8 0 1.775579 1.125927 -0.459334 17 1 0 0.066855 2.946965 -0.040204 18 1 0 1.256198 0.126029 2.075087 19 8 0 1.819464 -1.388786 -1.167776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368333 0.000000 3 C 2.463138 1.460302 0.000000 4 C 2.886309 2.474592 1.374387 0.000000 5 H 2.658425 2.182483 3.476395 4.643456 0.000000 6 H 1.084462 2.170001 2.779440 2.683081 3.720513 7 C 2.455544 1.459742 2.503948 3.772789 1.090374 8 C 3.761540 2.498101 1.460545 2.461053 3.913805 9 H 3.967626 3.463836 2.146835 1.082742 5.588892 10 C 4.214474 2.849589 2.457452 3.696518 3.433322 11 C 3.691965 2.457319 2.861471 4.230118 2.134664 12 H 4.634653 3.472303 2.183438 2.664263 5.003206 13 H 5.303210 3.938771 3.457613 4.593256 4.305270 14 H 4.589931 3.457303 3.948267 5.315983 2.495497 15 S 3.117080 3.169120 2.809760 2.322661 4.880816 16 O 2.104621 2.657820 3.002260 2.868279 4.040878 17 H 1.083337 2.150486 3.452398 3.952110 2.461012 18 H 2.695745 2.791239 2.162514 1.083775 4.934609 19 O 4.156803 3.821877 3.251697 3.029891 5.302831 6 7 8 9 10 6 H 0.000000 7 C 3.457803 0.000000 8 C 4.218837 2.823606 0.000000 9 H 3.714478 4.642897 2.698865 0.000000 10 C 4.924203 2.429967 1.354036 4.044959 0.000000 11 C 4.614345 1.353565 2.437536 4.870150 1.448643 12 H 4.922488 3.913110 1.089607 2.443710 2.134542 13 H 6.007456 3.392279 2.136636 4.762329 1.090117 14 H 5.570105 2.138010 3.397238 5.929483 2.180878 15 S 3.051397 4.262952 3.762016 2.792610 4.668520 16 O 2.159760 3.705345 4.197345 3.703446 4.869646 17 H 1.811724 2.709862 4.633368 5.029041 4.861899 18 H 2.099623 4.229206 3.445574 1.801028 4.604198 19 O 4.317969 4.589144 3.664286 3.169387 4.438088 11 12 13 14 15 11 C 0.000000 12 H 3.438166 0.000000 13 H 2.180196 2.491041 0.000000 14 H 1.087828 4.306880 2.463608 0.000000 15 S 4.887785 4.090878 5.552439 5.860132 0.000000 16 O 4.664061 4.822381 5.873364 5.577872 1.451848 17 H 4.052845 5.577705 5.924682 4.775288 3.812862 18 H 4.932127 3.705443 5.557549 6.013968 2.543411 19 O 4.861825 3.823726 5.119042 5.732003 1.425976 16 17 18 19 16 O 0.000000 17 H 2.532112 0.000000 18 H 2.773597 3.721112 0.000000 19 O 2.612967 4.810592 3.623272 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 0.127720 2.022558 0.524681 2 6 0 -0.762901 0.998264 0.351621 3 6 0 -0.489218 -0.335537 0.879403 4 6 0 0.679621 -0.620868 1.543739 5 1 0 -2.110487 2.171094 -0.902060 6 1 0 0.885532 2.043186 1.300150 7 6 0 -1.936588 1.173189 -0.498501 8 6 0 -1.427682 -1.402299 0.541031 9 1 0 0.911711 -1.627565 1.867819 10 6 0 -2.516445 -1.171264 -0.230092 11 6 0 -2.779816 0.148664 -0.765810 12 1 0 -1.214247 -2.394245 0.938183 13 1 0 -3.220946 -1.966461 -0.474419 14 1 0 -3.663412 0.278767 -1.386857 15 16 0 2.065728 -0.279430 -0.288439 16 8 0 1.768192 1.132607 -0.448084 17 1 0 0.055213 2.949998 -0.030491 18 1 0 1.245484 0.128990 2.084183 19 8 0 1.818226 -1.381248 -1.159156 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6584850 0.8105637 0.6885323 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 341.0594919836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3c\exercise 3\ult solution\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001051 -0.000288 -0.000915 Ang= 0.16 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) = -0.540743429372E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9998 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 0.000148249 -0.000017695 -0.000130510 2 6 -0.000165752 -0.000055604 0.000053784 3 6 -0.000068183 0.000033497 -0.000043050 4 6 0.000017824 -0.000021206 0.000082944 5 1 -0.000013464 0.000004807 0.000020970 6 1 -0.000002621 0.000007673 0.000024780 7 6 0.000043601 -0.000021943 -0.000008248 8 6 0.000021655 0.000009581 -0.000000046 9 1 -0.000018600 -0.000016278 0.000035554 10 6 -0.000010700 0.000016516 -0.000010952 11 6 -0.000001220 -0.000028412 -0.000009955 12 1 -0.000000559 0.000000712 0.000000088 13 1 0.000001577 0.000000276 -0.000001958 14 1 0.000001685 -0.000001266 -0.000000249 15 16 0.000112589 -0.000031907 -0.000104132 16 8 -0.000072140 0.000082129 0.000010162 17 1 0.000029317 0.000018147 0.000049615 18 1 -0.000006558 0.000017295 0.000027998 19 8 -0.000016700 0.000003678 0.000003205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165752 RMS 0.000049090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345560 RMS 0.000072955 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10809 0.00553 0.00747 0.00912 0.01104 Eigenvalues --- 0.01777 0.01981 0.02275 0.02299 0.02357 Eigenvalues --- 0.02691 0.02792 0.03031 0.03242 0.04471 Eigenvalues --- 0.04953 0.06388 0.07244 0.07730 0.08849 Eigenvalues --- 0.10009 0.10293 0.10862 0.10935 0.11072 Eigenvalues --- 0.11311 0.14217 0.14775 0.14892 0.16213 Eigenvalues --- 0.19312 0.23222 0.25247 0.26155 0.26260 Eigenvalues --- 0.26680 0.27356 0.27780 0.27979 0.28046 Eigenvalues --- 0.29696 0.40016 0.41804 0.43345 0.46912 Eigenvalues --- 0.52431 0.62653 0.64120 0.65594 0.70719 Eigenvalues --- 0.83045 Eigenvectors required to have negative eigenvalues: R3 D19 R18 D21 D1 1 0.73901 -0.25584 -0.20735 -0.20285 0.17633 R7 A29 D2 A28 R1 1 -0.17206 0.16632 0.15233 0.14077 -0.13821 RFO step: Lambda0=2.496615932D-07 Lambda=-1.79727195D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119575 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58577 0.00016 0.00000 0.00027 0.00027 2.58605 R2 2.04934 0.00002 0.00000 0.00015 0.00015 2.04949 R3 3.97716 0.00004 0.00000 -0.00338 -0.00338 3.97378 R4 2.04721 -0.00001 0.00000 -0.00012 -0.00012 2.04709 R5 2.75957 0.00001 0.00000 -0.00002 -0.00002 2.75955 R6 2.75851 -0.00002 0.00000 -0.00019 -0.00019 2.75832 R7 2.59721 0.00007 0.00000 -0.00008 -0.00008 2.59714 R8 2.76003 -0.00001 0.00000 0.00002 0.00002 2.76005 R9 2.04609 0.00002 0.00000 -0.00004 -0.00004 2.04604 R10 2.04804 0.00002 0.00000 -0.00006 -0.00006 2.04797 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.55787 0.00001 0.00000 0.00005 0.00005 2.55792 R13 2.55876 0.00000 0.00000 0.00001 0.00001 2.55877 R14 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05904 R15 2.73754 -0.00003 0.00000 -0.00004 -0.00004 2.73749 R16 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06002 R17 2.05570 0.00000 0.00000 -0.00002 -0.00002 2.05568 R18 2.74360 0.00004 0.00000 0.00009 0.00009 2.74369 R19 2.69470 0.00000 0.00000 -0.00015 -0.00015 2.69456 A1 2.16459 -0.00002 0.00000 -0.00045 -0.00045 2.16414 A2 1.70353 0.00026 0.00000 0.00077 0.00077 1.70430 A3 2.13231 0.00003 0.00000 0.00061 0.00061 2.13292 A4 1.36318 0.00004 0.00000 0.00143 0.00143 1.36461 A5 1.97897 -0.00002 0.00000 -0.00035 -0.00035 1.97862 A6 1.74905 -0.00024 0.00000 -0.00091 -0.00091 1.74814 A7 2.11300 0.00006 0.00000 -0.00057 -0.00057 2.11244 A8 2.10283 -0.00005 0.00000 0.00038 0.00038 2.10321 A9 2.06079 -0.00001 0.00000 0.00005 0.00005 2.06085 A10 2.12199 0.00006 0.00000 0.00006 0.00006 2.12206 A11 2.05213 -0.00001 0.00000 -0.00004 -0.00004 2.05208 A12 2.10226 -0.00004 0.00000 -0.00003 -0.00003 2.10224 A13 2.11765 -0.00001 0.00000 0.00011 0.00011 2.11776 A14 2.14294 -0.00001 0.00000 0.00014 0.00014 2.14308 A15 1.96289 0.00001 0.00000 0.00008 0.00008 1.96297 A16 2.04143 -0.00001 0.00000 -0.00001 -0.00001 2.04142 A17 2.12374 0.00002 0.00000 0.00003 0.00003 2.12377 A18 2.11797 -0.00001 0.00000 -0.00002 -0.00002 2.11795 A19 2.12231 0.00001 0.00000 0.00000 0.00000 2.12231 A20 2.04274 -0.00001 0.00000 0.00000 0.00000 2.04273 A21 2.11814 -0.00001 0.00000 0.00000 0.00000 2.11814 A22 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A23 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A24 2.05360 0.00000 0.00000 0.00000 0.00000 2.05361 A25 2.09829 -0.00001 0.00000 -0.00003 -0.00003 2.09826 A26 2.12731 0.00000 0.00000 0.00000 0.00000 2.12731 A27 2.05756 0.00000 0.00000 0.00002 0.00002 2.05759 A28 2.27677 -0.00002 0.00000 0.00024 0.00024 2.27702 A29 2.11785 0.00035 0.00000 0.00028 0.00028 2.11813 D1 -0.37445 0.00001 0.00000 -0.00117 -0.00116 -0.37562 D2 2.89232 -0.00001 0.00000 0.00011 0.00011 2.89243 D3 1.03487 0.00023 0.00000 0.00105 0.00105 1.03592 D4 -1.98154 0.00021 0.00000 0.00233 0.00233 -1.97922 D5 2.90546 0.00013 0.00000 0.00068 0.00068 2.90614 D6 -0.11095 0.00011 0.00000 0.00195 0.00195 -0.10900 D7 -0.69611 0.00006 0.00000 -0.00121 -0.00121 -0.69732 D8 1.45553 0.00000 0.00000 -0.00177 -0.00176 1.45377 D9 -2.87329 0.00001 0.00000 -0.00183 -0.00183 -2.87512 D10 -0.02339 0.00008 0.00000 0.00115 0.00115 -0.02225 D11 -3.04044 0.00003 0.00000 0.00124 0.00124 -3.03920 D12 2.99595 0.00009 0.00000 -0.00007 -0.00007 2.99587 D13 -0.02109 0.00004 0.00000 0.00002 0.00002 -0.02108 D14 -0.09671 -0.00001 0.00000 -0.00189 -0.00189 -0.09860 D15 3.05533 -0.00002 0.00000 -0.00172 -0.00172 3.05361 D16 -3.11679 -0.00003 0.00000 -0.00061 -0.00061 -3.11740 D17 0.03525 -0.00005 0.00000 -0.00044 -0.00044 0.03480 D18 -3.06008 -0.00006 0.00000 -0.00027 -0.00027 -3.06035 D19 0.47349 -0.00001 0.00000 -0.00134 -0.00134 0.47215 D20 -0.04657 -0.00001 0.00000 -0.00036 -0.00036 -0.04693 D21 -2.79619 0.00005 0.00000 -0.00143 -0.00143 -2.79762 D22 -0.00323 -0.00001 0.00000 0.00039 0.00039 -0.00284 D23 3.14003 0.00000 0.00000 0.00030 0.00030 3.14032 D24 -3.02175 -0.00007 0.00000 0.00047 0.00047 -3.02128 D25 0.12151 -0.00005 0.00000 0.00038 0.00038 0.12189 D26 -0.02403 0.00002 0.00000 0.00047 0.00047 -0.02357 D27 3.12553 0.00002 0.00000 0.00030 0.00030 3.12582 D28 3.12846 0.00000 0.00000 0.00064 0.00064 3.12910 D29 -0.00517 0.00000 0.00000 0.00048 0.00048 -0.00469 D30 0.01537 -0.00002 0.00000 -0.00039 -0.00039 0.01497 D31 -3.13179 0.00000 0.00000 -0.00026 -0.00026 -3.13205 D32 -3.12796 -0.00003 0.00000 -0.00029 -0.00029 -3.12826 D33 0.00807 -0.00001 0.00000 -0.00016 -0.00016 0.00791 D34 -0.00177 0.00001 0.00000 -0.00004 -0.00004 -0.00181 D35 3.13217 0.00002 0.00000 0.00012 0.00012 3.13229 D36 -3.13801 0.00000 0.00000 -0.00017 -0.00017 -3.13818 D37 -0.00407 0.00000 0.00000 -0.00001 -0.00001 -0.00408 D38 1.78191 -0.00003 0.00000 -0.00021 -0.00021 1.78170 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.004153 0.001800 NO RMS Displacement 0.001195 0.001200 YES Predicted change in Energy=-7.738051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139607 2.019350 0.515790 2 6 0 -0.754345 0.997175 0.346275 3 6 0 -0.482176 -0.336467 0.875217 4 6 0 0.687228 -0.623186 1.537874 5 1 0 -2.102078 2.171129 -0.906026 6 1 0 0.898745 2.038874 1.290103 7 6 0 -1.929029 1.173241 -0.502056 8 6 0 -1.423144 -1.401925 0.539644 9 1 0 0.917971 -1.629823 1.863020 10 6 0 -2.512510 -1.169914 -0.230342 11 6 0 -2.774337 0.149834 -0.767196 12 1 0 -1.211018 -2.393719 0.937858 13 1 0 -3.218728 -1.964165 -0.472765 14 1 0 -3.658556 0.280782 -1.387160 15 16 0 2.070449 -0.285515 -0.300964 16 8 0 1.773935 1.126741 -0.461002 17 1 0 0.068339 2.946741 -0.039505 18 1 0 1.256141 0.126370 2.075459 19 8 0 1.818434 -1.388146 -1.169226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368476 0.000000 3 C 2.462859 1.460293 0.000000 4 C 2.885748 2.474593 1.374346 0.000000 5 H 2.658900 2.182386 3.476341 4.643390 0.000000 6 H 1.084543 2.169944 2.778727 2.681920 3.720943 7 C 2.455843 1.459640 2.503894 3.772700 1.090375 8 C 3.761367 2.498071 1.460558 2.461009 3.913773 9 H 3.967032 3.463852 2.146843 1.082719 5.588877 10 C 4.214480 2.849545 2.457468 3.696461 3.433303 11 C 3.692183 2.457269 2.861470 4.230051 2.134676 12 H 4.634383 3.472273 2.183442 2.664234 5.003172 13 H 5.303211 3.938723 3.457625 4.593188 4.305262 14 H 4.590194 3.457233 3.948257 5.315903 2.495501 15 S 3.115709 3.169176 2.811031 2.325650 4.879671 16 O 2.102832 2.657195 3.002749 2.870311 4.038845 17 H 1.083276 2.150917 3.452425 3.951649 2.462345 18 H 2.694920 2.791135 2.162533 1.083742 4.934362 19 O 4.155570 3.821739 3.252473 3.032025 5.301709 6 7 8 9 10 6 H 0.000000 7 C 3.457957 0.000000 8 C 4.218229 2.823568 0.000000 9 H 3.713212 4.642861 2.698903 0.000000 10 C 4.923895 2.429950 1.354041 4.044982 0.000000 11 C 4.614379 1.353590 2.437520 4.870149 1.448620 12 H 4.921693 3.913067 1.089600 2.443779 2.134542 13 H 6.007130 3.392270 2.136635 4.762347 1.090113 14 H 5.570245 2.138026 3.397226 5.929476 2.180864 15 S 3.050766 4.261952 3.762737 2.796104 4.668048 16 O 2.159703 3.703484 4.197232 3.705725 4.868413 17 H 1.811534 2.710856 4.633663 5.028560 4.862515 18 H 2.098139 4.229047 3.445719 1.801028 4.604325 19 O 4.317244 4.587951 3.664458 3.172342 4.436914 11 12 13 14 15 11 C 0.000000 12 H 3.438144 0.000000 13 H 2.180175 2.491038 0.000000 14 H 1.087818 4.306867 2.463606 0.000000 15 S 4.886600 4.092338 5.551826 5.858500 0.000000 16 O 4.662069 4.822903 5.872012 5.575427 1.451896 17 H 4.053768 5.577859 5.925329 4.776323 3.811074 18 H 4.932139 3.705652 5.557719 6.013969 2.545611 19 O 4.860098 3.824730 5.117602 5.729767 1.425898 16 17 18 19 16 O 0.000000 17 H 2.529648 0.000000 18 H 2.775336 3.720006 0.000000 19 O 2.613086 4.809402 3.624626 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 0.129592 2.021581 0.525362 2 6 0 -0.762544 0.998394 0.352420 3 6 0 -0.489884 -0.335497 0.880480 4 6 0 0.678251 -0.621407 1.545718 5 1 0 -2.108742 2.171988 -0.901867 6 1 0 0.886769 2.041227 1.301591 7 6 0 -1.935346 1.173863 -0.498635 8 6 0 -1.428563 -1.401835 0.541313 9 1 0 0.909550 -1.628111 1.870262 10 6 0 -2.516319 -1.170399 -0.231119 11 6 0 -2.778599 0.149622 -0.767081 12 1 0 -1.216084 -2.393807 0.938894 13 1 0 -3.220850 -1.965321 -0.476233 14 1 0 -3.661445 0.280099 -1.389097 15 16 0 2.065597 -0.279704 -0.289264 16 8 0 1.767564 1.132336 -0.448390 17 1 0 0.058450 2.949526 -0.029024 18 1 0 1.244802 0.128289 2.085599 19 8 0 1.817246 -1.381656 -1.159441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576676 0.8106398 0.6888261 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 341.0595721680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3c\exercise 3\ult solution\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 0.000060 0.000195 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) = -0.540822228504E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9998 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 0.000025011 -0.000020966 -0.000025938 2 6 -0.000001335 0.000003463 0.000009601 3 6 0.000029740 -0.000008764 0.000002260 4 6 -0.000018795 0.000012676 0.000003385 5 1 -0.000005350 0.000001636 0.000007601 6 1 -0.000010197 0.000006248 0.000009284 7 6 0.000000191 0.000006871 -0.000000512 8 6 -0.000006104 -0.000002820 -0.000007053 9 1 0.000003044 0.000005403 -0.000004884 10 6 0.000002717 -0.000001832 0.000004692 11 6 0.000004108 0.000000371 -0.000004122 12 1 0.000000510 0.000000029 -0.000001126 13 1 0.000001706 -0.000000553 -0.000002201 14 1 -0.000000036 0.000000066 0.000000385 15 16 -0.000014809 0.000006735 0.000006177 16 8 -0.000016005 -0.000011452 0.000014283 17 1 0.000001939 0.000000092 -0.000003524 18 1 0.000006482 -0.000004807 -0.000016444 19 8 -0.000002817 0.000007603 0.000008135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029740 RMS 0.000009654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066486 RMS 0.000015569 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10846 0.00593 0.00785 0.00877 0.01100 Eigenvalues --- 0.01729 0.01959 0.02276 0.02285 0.02311 Eigenvalues --- 0.02652 0.02783 0.03034 0.03249 0.04446 Eigenvalues --- 0.04911 0.06452 0.07238 0.07732 0.08840 Eigenvalues --- 0.10012 0.10293 0.10863 0.10934 0.11072 Eigenvalues --- 0.11312 0.14224 0.14778 0.14897 0.16219 Eigenvalues --- 0.19331 0.23408 0.25255 0.26152 0.26260 Eigenvalues --- 0.26682 0.27356 0.27780 0.27985 0.28046 Eigenvalues --- 0.29668 0.40016 0.41832 0.43377 0.46901 Eigenvalues --- 0.52441 0.62813 0.64119 0.65615 0.70727 Eigenvalues --- 0.83507 Eigenvectors required to have negative eigenvalues: R3 D19 R18 D21 R7 1 0.75754 -0.24028 -0.20821 -0.18484 -0.17018 A29 D1 A28 R1 D2 1 0.16956 0.16403 0.14050 -0.13789 0.13599 RFO step: Lambda0=2.828640935D-08 Lambda=-1.00992081D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062532 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58605 -0.00002 0.00000 -0.00005 -0.00005 2.58599 R2 2.04949 0.00000 0.00000 -0.00002 -0.00002 2.04947 R3 3.97378 -0.00004 0.00000 0.00013 0.00013 3.97391 R4 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R5 2.75955 -0.00001 0.00000 0.00006 0.00006 2.75961 R6 2.75832 0.00000 0.00000 0.00003 0.00003 2.75835 R7 2.59714 -0.00002 0.00000 -0.00012 -0.00012 2.59702 R8 2.76005 0.00000 0.00000 0.00005 0.00005 2.76011 R9 2.04604 -0.00001 0.00000 -0.00003 -0.00003 2.04601 R10 2.04797 -0.00001 0.00000 -0.00003 -0.00003 2.04794 R11 2.06051 0.00000 0.00000 -0.00001 -0.00001 2.06050 R12 2.55792 0.00000 0.00000 -0.00002 -0.00002 2.55790 R13 2.55877 0.00000 0.00000 -0.00003 -0.00003 2.55874 R14 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R15 2.73749 0.00001 0.00000 0.00003 0.00003 2.73753 R16 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R18 2.74369 -0.00002 0.00000 -0.00012 -0.00012 2.74356 R19 2.69456 -0.00001 0.00000 -0.00004 -0.00004 2.69452 A1 2.16414 0.00000 0.00000 0.00000 0.00000 2.16413 A2 1.70430 -0.00007 0.00000 -0.00001 -0.00001 1.70428 A3 2.13292 0.00001 0.00000 -0.00009 -0.00009 2.13283 A4 1.36461 0.00001 0.00000 0.00007 0.00007 1.36468 A5 1.97862 0.00000 0.00000 0.00008 0.00008 1.97870 A6 1.74814 0.00004 0.00000 0.00008 0.00008 1.74822 A7 2.11244 -0.00003 0.00000 0.00001 0.00001 2.11245 A8 2.10321 0.00002 0.00000 -0.00006 -0.00006 2.10315 A9 2.06085 0.00001 0.00000 0.00003 0.00003 2.06088 A10 2.12206 -0.00002 0.00000 0.00001 0.00001 2.12206 A11 2.05208 0.00000 0.00000 -0.00004 -0.00004 2.05205 A12 2.10224 0.00002 0.00000 0.00002 0.00002 2.10225 A13 2.11776 0.00000 0.00000 0.00010 0.00010 2.11786 A14 2.14308 0.00001 0.00000 0.00010 0.00010 2.14318 A15 1.96297 0.00000 0.00000 0.00003 0.00003 1.96300 A16 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A17 2.12377 -0.00001 0.00000 -0.00001 -0.00001 2.12376 A18 2.11795 0.00000 0.00000 0.00001 0.00001 2.11796 A19 2.12231 0.00000 0.00000 0.00001 0.00001 2.12232 A20 2.04273 0.00000 0.00000 -0.00002 -0.00002 2.04271 A21 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A22 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A23 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A24 2.05361 0.00000 0.00000 -0.00002 -0.00002 2.05359 A25 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A26 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A27 2.05759 0.00000 0.00000 -0.00002 -0.00002 2.05757 A28 2.27702 0.00000 0.00000 0.00014 0.00014 2.27716 A29 2.11813 -0.00007 0.00000 0.00009 0.00009 2.11822 D1 -0.37562 -0.00001 0.00000 -0.00042 -0.00042 -0.37604 D2 2.89243 0.00000 0.00000 -0.00024 -0.00024 2.89219 D3 1.03592 -0.00004 0.00000 -0.00034 -0.00034 1.03558 D4 -1.97922 -0.00003 0.00000 -0.00016 -0.00016 -1.97938 D5 2.90614 -0.00003 0.00000 -0.00028 -0.00028 2.90586 D6 -0.10900 -0.00002 0.00000 -0.00010 -0.00010 -0.10910 D7 -0.69732 -0.00001 0.00000 -0.00010 -0.00010 -0.69742 D8 1.45377 0.00000 0.00000 -0.00010 -0.00010 1.45367 D9 -2.87512 -0.00001 0.00000 -0.00002 -0.00002 -2.87514 D10 -0.02225 0.00000 0.00000 0.00078 0.00078 -0.02147 D11 -3.03920 0.00000 0.00000 0.00088 0.00088 -3.03832 D12 2.99587 -0.00001 0.00000 0.00060 0.00060 2.99647 D13 -0.02108 0.00000 0.00000 0.00069 0.00069 -0.02038 D14 -0.09860 -0.00001 0.00000 -0.00107 -0.00107 -0.09967 D15 3.05361 -0.00001 0.00000 -0.00095 -0.00095 3.05266 D16 -3.11740 0.00000 0.00000 -0.00089 -0.00089 -3.11830 D17 0.03480 0.00000 0.00000 -0.00078 -0.00078 0.03403 D18 -3.06035 0.00001 0.00000 -0.00019 -0.00019 -3.06054 D19 0.47215 -0.00001 0.00000 -0.00095 -0.00095 0.47121 D20 -0.04693 0.00000 0.00000 -0.00029 -0.00029 -0.04722 D21 -2.79762 -0.00002 0.00000 -0.00105 -0.00105 -2.79867 D22 -0.00284 0.00000 0.00000 -0.00016 -0.00016 -0.00300 D23 3.14032 0.00000 0.00000 -0.00027 -0.00027 3.14005 D24 -3.02128 0.00001 0.00000 -0.00007 -0.00007 -3.02134 D25 0.12189 0.00001 0.00000 -0.00018 -0.00018 0.12171 D26 -0.02357 0.00000 0.00000 0.00030 0.00030 -0.02327 D27 3.12582 0.00000 0.00000 0.00016 0.00016 3.12598 D28 3.12910 0.00000 0.00000 0.00042 0.00042 3.12952 D29 -0.00469 0.00000 0.00000 0.00028 0.00028 -0.00441 D30 0.01497 0.00000 0.00000 -0.00033 -0.00033 0.01464 D31 -3.13205 0.00000 0.00000 -0.00028 -0.00028 -3.13232 D32 -3.12826 0.00000 0.00000 -0.00021 -0.00021 -3.12847 D33 0.00791 0.00000 0.00000 -0.00016 -0.00016 0.00775 D34 -0.00181 0.00000 0.00000 0.00027 0.00027 -0.00154 D35 3.13229 0.00000 0.00000 0.00041 0.00041 3.13269 D36 -3.13818 0.00000 0.00000 0.00022 0.00022 -3.13796 D37 -0.00408 0.00000 0.00000 0.00035 0.00035 -0.00373 D38 1.78170 -0.00001 0.00000 -0.00005 -0.00005 1.78165 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002393 0.001800 NO RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-3.635288D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139724 2.019385 0.515528 2 6 0 -0.754409 0.997329 0.346485 3 6 0 -0.482173 -0.336348 0.875392 4 6 0 0.687043 -0.622947 1.538301 5 1 0 -2.102875 2.171590 -0.904759 6 1 0 0.898964 2.039034 1.289722 7 6 0 -1.929328 1.173493 -0.501532 8 6 0 -1.422872 -1.401930 0.539341 9 1 0 0.917858 -1.629500 1.863608 10 6 0 -2.512091 -1.169973 -0.230840 11 6 0 -2.774299 0.149943 -0.767140 12 1 0 -1.210573 -2.393791 0.937299 13 1 0 -3.217954 -1.964369 -0.473819 14 1 0 -3.658606 0.280903 -1.386976 15 16 0 2.070214 -0.285985 -0.300973 16 8 0 1.773754 1.126176 -0.461366 17 1 0 0.068388 2.946622 -0.040025 18 1 0 1.256220 0.126726 2.075408 19 8 0 1.817944 -1.388986 -1.168656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368448 0.000000 3 C 2.462872 1.460325 0.000000 4 C 2.885748 2.474572 1.374283 0.000000 5 H 2.658879 2.182398 3.476402 4.643450 0.000000 6 H 1.084531 2.169906 2.778786 2.681948 3.720801 7 C 2.455793 1.459657 2.503956 3.772732 1.090371 8 C 3.761339 2.498095 1.460585 2.460991 3.913806 9 H 3.967011 3.463866 2.146835 1.082704 5.589004 10 C 4.214403 2.849552 2.457487 3.696425 3.433317 11 C 3.692097 2.457270 2.861508 4.230048 2.134667 12 H 4.634363 3.472296 2.183454 2.664215 5.003208 13 H 5.303122 3.938731 3.457646 4.593152 4.305260 14 H 4.590115 3.457241 3.948295 5.315906 2.495502 15 S 3.115799 3.169321 2.810881 2.325862 4.880462 16 O 2.102903 2.657223 3.002516 2.870373 4.039523 17 H 1.083281 2.150844 3.452391 3.951667 2.462281 18 H 2.694800 2.791014 2.162520 1.083723 4.934206 19 O 4.155706 3.821930 3.252186 3.032057 5.302845 6 7 8 9 10 6 H 0.000000 7 C 3.457888 0.000000 8 C 4.218321 2.823600 0.000000 9 H 3.713198 4.642965 2.698979 0.000000 10 C 4.923935 2.429963 1.354024 4.045050 0.000000 11 C 4.614348 1.353580 2.437531 4.870244 1.448637 12 H 4.921818 3.913101 1.089600 2.443851 2.134532 13 H 6.007190 3.392271 2.136621 4.762419 1.090113 14 H 5.570205 2.138021 3.397225 5.929583 2.180869 15 S 3.050877 4.262234 3.762062 2.796135 4.667320 16 O 2.159832 3.703602 4.196564 3.705646 4.867639 17 H 1.811574 2.710691 4.633512 5.028550 4.862267 18 H 2.098060 4.228955 3.445842 1.801022 4.604387 19 O 4.317344 4.588398 3.663374 3.172164 4.435839 11 12 13 14 15 11 C 0.000000 12 H 3.438158 0.000000 13 H 2.180179 2.491031 0.000000 14 H 1.087817 4.306868 2.463590 0.000000 15 S 4.886375 4.091422 5.550817 5.858340 0.000000 16 O 4.661686 4.822099 5.871011 5.575103 1.451831 17 H 4.053515 5.577716 5.925036 4.776068 3.811188 18 H 4.932110 3.705856 5.557830 6.013934 2.545605 19 O 4.859857 3.823166 5.116066 5.729642 1.425877 16 17 18 19 16 O 0.000000 17 H 2.529788 0.000000 18 H 2.775241 3.719922 0.000000 19 O 2.613092 4.809600 3.624482 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 0.129267 2.021916 0.524598 2 6 0 -0.762784 0.998565 0.352415 3 6 0 -0.489661 -0.335166 0.880728 4 6 0 0.678405 -0.620486 1.546213 5 1 0 -2.110114 2.171810 -0.901004 6 1 0 0.886588 2.042070 1.300656 7 6 0 -1.935920 1.173617 -0.498294 8 6 0 -1.427800 -1.401961 0.541385 9 1 0 0.910068 -1.626969 1.871134 10 6 0 -2.515518 -1.171050 -0.231229 11 6 0 -2.778572 0.148944 -0.766923 12 1 0 -1.214853 -2.393850 0.938925 13 1 0 -3.219490 -1.966365 -0.476673 14 1 0 -3.661580 0.279049 -1.388788 15 16 0 2.065497 -0.279534 -0.289369 16 8 0 1.767125 1.132293 -0.449154 17 1 0 0.057771 2.949561 -0.030255 18 1 0 1.245049 0.129605 2.085410 19 8 0 1.817138 -1.382124 -1.158701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575129 0.8107725 0.6888807 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 341.0635106239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3c\exercise 3\ult solution\endo ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000160 -0.000031 -0.000092 Ang= 0.02 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) = -0.540824974541E-02 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9998 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 -0.000001050 -0.000000665 -0.000001959 2 6 -0.000007886 -0.000008569 -0.000005712 3 6 -0.000004274 0.000001950 -0.000003892 4 6 0.000008114 -0.000000690 -0.000001021 5 1 0.000001345 -0.000000458 -0.000001868 6 1 0.000003224 0.000004728 0.000000577 7 6 0.000000640 -0.000001917 0.000003270 8 6 0.000001723 0.000000943 0.000002569 9 1 -0.000000340 -0.000000502 0.000000250 10 6 -0.000001716 0.000001138 -0.000001141 11 6 -0.000000822 -0.000001851 0.000000885 12 1 0.000000665 -0.000000291 -0.000000883 13 1 -0.000000161 0.000000068 0.000000180 14 1 -0.000000422 0.000000128 0.000000575 15 16 -0.000003943 -0.000006929 0.000001005 16 8 -0.000001780 0.000007808 0.000001134 17 1 0.000008104 0.000003208 0.000002566 18 1 -0.000002075 0.000000150 0.000003510 19 8 0.000000653 0.000001752 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008569 RMS 0.000003210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011202 RMS 0.000002969 Search for a saddle point. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10667 0.00585 0.00826 0.00900 0.01103 Eigenvalues --- 0.01721 0.01965 0.02275 0.02277 0.02299 Eigenvalues --- 0.02661 0.02781 0.03031 0.03238 0.04339 Eigenvalues --- 0.04878 0.06453 0.07224 0.07723 0.08826 Eigenvalues --- 0.10016 0.10292 0.10863 0.10934 0.11072 Eigenvalues --- 0.11311 0.14213 0.14777 0.14898 0.16212 Eigenvalues --- 0.19335 0.23404 0.25255 0.26150 0.26259 Eigenvalues --- 0.26681 0.27355 0.27780 0.27981 0.28046 Eigenvalues --- 0.29651 0.40016 0.41836 0.43379 0.46897 Eigenvalues --- 0.52423 0.62853 0.64119 0.65625 0.70728 Eigenvalues --- 0.83588 Eigenvectors required to have negative eigenvalues: R3 D19 R18 D21 A29 1 0.76348 -0.22877 -0.20908 -0.17088 0.17054 R7 D1 A28 R1 R5 1 -0.16934 0.15825 0.14246 -0.13747 0.13593 RFO step: Lambda0=1.609172830D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58599 0.00001 0.00000 0.00000 0.00000 2.58599 R2 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R3 3.97391 -0.00001 0.00000 0.00013 0.00013 3.97404 R4 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R5 2.75961 0.00000 0.00000 0.00001 0.00001 2.75962 R6 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R7 2.59702 0.00001 0.00000 0.00000 0.00000 2.59702 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76010 R9 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R10 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.55790 0.00000 0.00000 0.00000 0.00000 2.55790 R13 2.55874 0.00000 0.00000 0.00000 0.00000 2.55874 R14 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R15 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R16 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R18 2.74356 0.00000 0.00000 0.00000 0.00000 2.74356 R19 2.69452 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.16413 0.00000 0.00000 0.00003 0.00003 2.16416 A2 1.70428 -0.00001 0.00000 0.00001 0.00001 1.70429 A3 2.13283 0.00001 0.00000 0.00008 0.00008 2.13292 A4 1.36468 0.00000 0.00000 -0.00005 -0.00005 1.36463 A5 1.97870 -0.00001 0.00000 -0.00010 -0.00010 1.97860 A6 1.74822 0.00000 0.00000 -0.00002 -0.00002 1.74820 A7 2.11245 -0.00001 0.00000 -0.00001 -0.00001 2.11244 A8 2.10315 0.00001 0.00000 0.00003 0.00003 2.10317 A9 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06087 A10 2.12206 0.00000 0.00000 0.00001 0.00001 2.12208 A11 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A12 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A13 2.11786 0.00000 0.00000 -0.00001 -0.00001 2.11785 A14 2.14318 0.00000 0.00000 -0.00001 -0.00001 2.14318 A15 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A16 2.04142 0.00000 0.00000 0.00000 0.00000 2.04141 A17 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A18 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A19 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A20 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A21 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A22 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A23 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A24 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A25 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A26 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A27 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A28 2.27716 0.00000 0.00000 -0.00002 -0.00002 2.27713 A29 2.11822 -0.00001 0.00000 -0.00003 -0.00003 2.11819 D1 -0.37604 0.00000 0.00000 0.00007 0.00007 -0.37596 D2 2.89219 0.00000 0.00000 0.00001 0.00001 2.89220 D3 1.03558 0.00000 0.00000 0.00002 0.00002 1.03560 D4 -1.97938 0.00000 0.00000 -0.00005 -0.00005 -1.97943 D5 2.90586 0.00000 0.00000 0.00003 0.00003 2.90589 D6 -0.10910 0.00000 0.00000 -0.00004 -0.00004 -0.10914 D7 -0.69742 0.00001 0.00000 0.00011 0.00011 -0.69731 D8 1.45367 0.00000 0.00000 0.00013 0.00013 1.45380 D9 -2.87514 0.00000 0.00000 0.00002 0.00002 -2.87512 D10 -0.02147 0.00000 0.00000 -0.00006 -0.00006 -0.02153 D11 -3.03832 0.00000 0.00000 -0.00011 -0.00011 -3.03844 D12 2.99647 0.00000 0.00000 0.00000 0.00000 2.99648 D13 -0.02038 0.00000 0.00000 -0.00004 -0.00004 -0.02043 D14 -0.09967 0.00000 0.00000 0.00020 0.00020 -0.09946 D15 3.05266 0.00000 0.00000 0.00018 0.00018 3.05284 D16 -3.11830 0.00000 0.00000 0.00014 0.00014 -3.11815 D17 0.03403 0.00000 0.00000 0.00012 0.00012 0.03415 D18 -3.06054 0.00000 0.00000 0.00002 0.00002 -3.06052 D19 0.47121 0.00000 0.00000 0.00007 0.00007 0.47127 D20 -0.04722 0.00000 0.00000 0.00007 0.00007 -0.04716 D21 -2.79867 0.00000 0.00000 0.00012 0.00012 -2.79855 D22 -0.00300 0.00000 0.00000 -0.00006 -0.00006 -0.00306 D23 3.14005 0.00000 0.00000 -0.00005 -0.00005 3.14000 D24 -3.02134 0.00000 0.00000 -0.00011 -0.00011 -3.02145 D25 0.12171 0.00000 0.00000 -0.00010 -0.00010 0.12161 D26 -0.02327 0.00000 0.00000 -0.00009 -0.00009 -0.02336 D27 3.12598 0.00000 0.00000 -0.00007 -0.00007 3.12591 D28 3.12952 0.00000 0.00000 -0.00012 -0.00012 3.12940 D29 -0.00441 0.00000 0.00000 -0.00009 -0.00009 -0.00450 D30 0.01464 0.00000 0.00000 0.00009 0.00009 0.01473 D31 -3.13232 0.00000 0.00000 0.00006 0.00006 -3.13226 D32 -3.12847 0.00000 0.00000 0.00008 0.00008 -3.12839 D33 0.00775 0.00000 0.00000 0.00005 0.00005 0.00780 D34 -0.00154 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D35 3.13269 0.00000 0.00000 -0.00004 -0.00004 3.13266 D36 -3.13796 0.00000 0.00000 0.00001 0.00001 -3.13795 D37 -0.00373 0.00000 0.00000 -0.00001 -0.00001 -0.00374 D38 1.78165 0.00000 0.00000 -0.00008 -0.00008 1.78157 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000387 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.132793D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,16) 2.1029 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3743 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0827 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0837 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3536 -DE/DX = 0.0 ! ! R13 R(8,10) 1.354 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0896 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0901 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.9956 -DE/DX = 0.0 ! ! A2 A(2,1,16) 97.6481 -DE/DX = 0.0 ! ! A3 A(2,1,17) 122.2023 -DE/DX = 0.0 ! ! A4 A(6,1,16) 78.1903 -DE/DX = 0.0 ! ! A5 A(6,1,17) 113.3712 -DE/DX = 0.0 ! ! A6 A(16,1,17) 100.1658 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0344 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.5015 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0795 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.5853 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.5737 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.4502 -DE/DX = 0.0 ! ! A13 A(3,4,9) 121.3443 -DE/DX = 0.0 ! ! A14 A(3,4,18) 122.7954 -DE/DX = 0.0 ! ! A15 A(9,4,18) 112.4717 -DE/DX = 0.0 ! ! A16 A(2,7,5) 116.9645 -DE/DX = 0.0 ! ! A17 A(2,7,11) 121.6827 -DE/DX = 0.0 ! ! A18 A(5,7,11) 121.3499 -DE/DX = 0.0 ! ! A19 A(3,8,10) 121.6002 -DE/DX = 0.0 ! ! A20 A(3,8,12) 117.0388 -DE/DX = 0.0 ! ! A21 A(10,8,12) 121.3609 -DE/DX = 0.0 ! ! A22 A(8,10,11) 120.8152 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.522 -DE/DX = 0.0 ! ! A24 A(11,10,13) 117.6621 -DE/DX = 0.0 ! ! A25 A(7,11,10) 120.222 -DE/DX = 0.0 ! ! A26 A(7,11,14) 121.8865 -DE/DX = 0.0 ! ! A27 A(10,11,14) 117.8901 -DE/DX = 0.0 ! ! A28 A(16,15,19) 130.4714 -DE/DX = 0.0 ! ! A29 A(1,16,15) 121.3653 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -21.5452 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 165.7104 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 59.3343 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -113.4101 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 166.4934 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -6.251 -DE/DX = 0.0 ! ! D7 D(2,1,16,15) -39.9591 -DE/DX = 0.0 ! ! D8 D(6,1,16,15) 83.2893 -DE/DX = 0.0 ! ! D9 D(17,1,16,15) -164.7335 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -1.2301 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -174.0832 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 171.6852 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -1.1678 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -5.7105 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 174.9043 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -178.6652 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 1.9496 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -175.3558 -DE/DX = 0.0 ! ! D19 D(2,3,4,18) 26.9981 -DE/DX = 0.0 ! ! D20 D(8,3,4,9) -2.7057 -DE/DX = 0.0 ! ! D21 D(8,3,4,18) -160.3518 -DE/DX = 0.0 ! ! D22 D(2,3,8,10) -0.1722 -DE/DX = 0.0 ! ! D23 D(2,3,8,12) 179.9115 -DE/DX = 0.0 ! ! D24 D(4,3,8,10) -173.1103 -DE/DX = 0.0 ! ! D25 D(4,3,8,12) 6.9734 -DE/DX = 0.0 ! ! D26 D(2,7,11,10) -1.3332 -DE/DX = 0.0 ! ! D27 D(2,7,11,14) 179.1056 -DE/DX = 0.0 ! ! D28 D(5,7,11,10) 179.3084 -DE/DX = 0.0 ! ! D29 D(5,7,11,14) -0.2528 -DE/DX = 0.0 ! ! D30 D(3,8,10,11) 0.8391 -DE/DX = 0.0 ! ! D31 D(3,8,10,13) -179.4688 -DE/DX = 0.0 ! ! D32 D(12,8,10,11) -179.2482 -DE/DX = 0.0 ! ! D33 D(12,8,10,13) 0.444 -DE/DX = 0.0 ! ! D34 D(8,10,11,7) -0.0884 -DE/DX = 0.0 ! ! D35 D(8,10,11,14) 179.49 -DE/DX = 0.0 ! ! D36 D(13,10,11,7) -179.7921 -DE/DX = 0.0 ! ! D37 D(13,10,11,14) -0.2137 -DE/DX = 0.0 ! ! D38 D(19,15,16,1) 102.0808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139724 2.019385 0.515528 2 6 0 -0.754409 0.997329 0.346485 3 6 0 -0.482173 -0.336348 0.875392 4 6 0 0.687043 -0.622947 1.538301 5 1 0 -2.102875 2.171590 -0.904759 6 1 0 0.898964 2.039034 1.289722 7 6 0 -1.929328 1.173493 -0.501532 8 6 0 -1.422872 -1.401930 0.539341 9 1 0 0.917858 -1.629500 1.863608 10 6 0 -2.512091 -1.169973 -0.230840 11 6 0 -2.774299 0.149943 -0.767140 12 1 0 -1.210573 -2.393791 0.937299 13 1 0 -3.217954 -1.964369 -0.473819 14 1 0 -3.658606 0.280903 -1.386976 15 16 0 2.070214 -0.285985 -0.300973 16 8 0 1.773754 1.126176 -0.461366 17 1 0 0.068388 2.946622 -0.040025 18 1 0 1.256220 0.126726 2.075408 19 8 0 1.817944 -1.388986 -1.168656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368448 0.000000 3 C 2.462872 1.460325 0.000000 4 C 2.885748 2.474572 1.374283 0.000000 5 H 2.658879 2.182398 3.476402 4.643450 0.000000 6 H 1.084531 2.169906 2.778786 2.681948 3.720801 7 C 2.455793 1.459657 2.503956 3.772732 1.090371 8 C 3.761339 2.498095 1.460585 2.460991 3.913806 9 H 3.967011 3.463866 2.146835 1.082704 5.589004 10 C 4.214403 2.849552 2.457487 3.696425 3.433317 11 C 3.692097 2.457270 2.861508 4.230048 2.134667 12 H 4.634363 3.472296 2.183454 2.664215 5.003208 13 H 5.303122 3.938731 3.457646 4.593152 4.305260 14 H 4.590115 3.457241 3.948295 5.315906 2.495502 15 S 3.115799 3.169321 2.810881 2.325862 4.880462 16 O 2.102903 2.657223 3.002516 2.870373 4.039523 17 H 1.083281 2.150844 3.452391 3.951667 2.462281 18 H 2.694800 2.791014 2.162520 1.083723 4.934206 19 O 4.155706 3.821930 3.252186 3.032057 5.302845 6 7 8 9 10 6 H 0.000000 7 C 3.457888 0.000000 8 C 4.218321 2.823600 0.000000 9 H 3.713198 4.642965 2.698979 0.000000 10 C 4.923935 2.429963 1.354024 4.045050 0.000000 11 C 4.614348 1.353580 2.437531 4.870244 1.448637 12 H 4.921818 3.913101 1.089600 2.443851 2.134532 13 H 6.007190 3.392271 2.136621 4.762419 1.090113 14 H 5.570205 2.138021 3.397225 5.929583 2.180869 15 S 3.050877 4.262234 3.762062 2.796135 4.667320 16 O 2.159832 3.703602 4.196564 3.705646 4.867639 17 H 1.811574 2.710691 4.633512 5.028550 4.862267 18 H 2.098060 4.228955 3.445842 1.801022 4.604387 19 O 4.317344 4.588398 3.663374 3.172164 4.435839 11 12 13 14 15 11 C 0.000000 12 H 3.438158 0.000000 13 H 2.180179 2.491031 0.000000 14 H 1.087817 4.306868 2.463590 0.000000 15 S 4.886375 4.091422 5.550817 5.858340 0.000000 16 O 4.661686 4.822099 5.871011 5.575103 1.451831 17 H 4.053515 5.577716 5.925036 4.776068 3.811188 18 H 4.932110 3.705856 5.557830 6.013934 2.545605 19 O 4.859857 3.823166 5.116066 5.729642 1.425877 16 17 18 19 16 O 0.000000 17 H 2.529788 0.000000 18 H 2.775241 3.719922 0.000000 19 O 2.613092 4.809600 3.624482 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 0.129267 2.021916 0.524598 2 6 0 -0.762784 0.998565 0.352415 3 6 0 -0.489661 -0.335166 0.880728 4 6 0 0.678405 -0.620486 1.546213 5 1 0 -2.110114 2.171810 -0.901004 6 1 0 0.886588 2.042070 1.300656 7 6 0 -1.935920 1.173617 -0.498294 8 6 0 -1.427800 -1.401961 0.541385 9 1 0 0.910068 -1.626969 1.871134 10 6 0 -2.515518 -1.171050 -0.231229 11 6 0 -2.778572 0.148944 -0.766923 12 1 0 -1.214853 -2.393850 0.938925 13 1 0 -3.219490 -1.966365 -0.476673 14 1 0 -3.661580 0.279049 -1.388788 15 16 0 2.065497 -0.279534 -0.289369 16 8 0 1.767125 1.132293 -0.449154 17 1 0 0.057771 2.949561 -0.030255 18 1 0 1.245049 0.129605 2.085410 19 8 0 1.817138 -1.382124 -1.158701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575129 0.8107725 0.6888807 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.101463 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141930 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808427 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.529637 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856485 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848865 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.079276 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.243021 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826406 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.058293 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.209057 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838215 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846397 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808469 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645446 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852584 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826675 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621902 Mulliken charges: 1 1 C -0.101463 2 C -0.141930 3 C 0.191573 4 C -0.529637 5 H 0.143515 6 H 0.151135 7 C -0.079276 8 C -0.243021 9 H 0.173594 10 C -0.058293 11 C -0.209057 12 H 0.161785 13 H 0.142547 14 H 0.153603 15 S 1.191531 16 O -0.645446 17 H 0.147416 18 H 0.173325 19 O -0.621902 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197088 2 C -0.141930 3 C 0.191573 4 C -0.182717 7 C 0.064239 8 C -0.081235 10 C 0.084254 11 C -0.055455 15 S 1.191531 16 O -0.645446 19 O -0.621902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3980 Z= 2.4956 Tot= 2.8932 N-N= 3.410635106239D+02 E-N=-6.107071754320D+02 KE=-3.438854704219D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C8H8O2S1|SCC215|06-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.1397238654,2.0193853563,0.51 55284386|C,-0.7544091705,0.9973289513,0.3464847223|C,-0.4821732313,-0. 3363482794,0.875391544|C,0.6870431787,-0.6229466226,1.5383011937|H,-2. 1028753456,2.1715900533,-0.9047594831|H,0.8989644619,2.0390340392,1.28 97217618|C,-1.9293276839,1.173493121,-0.5015317001|C,-1.4228720234,-1. 4019301479,0.5393413905|H,0.9178575907,-1.6294996704,1.8636082096|C,-2 .512091135,-1.1699725222,-0.2308399657|C,-2.7742993431,0.1499432442,-0 .7671395189|H,-1.2105734182,-2.3937908619,0.9372990858|H,-3.2179540246 ,-1.9643687919,-0.4738185678|H,-3.6586063096,0.2809031404,-1.386976224 4|S,2.0702141987,-0.2859851867,-0.3009731528|O,1.7737538939,1.12617598 27,-0.4613658614|H,0.0683880449,2.9466224564,-0.0400248788|H,1.2562204 784,0.1267263755,2.0754081659|O,1.8179436726,-1.3889858375,-1.16865578 92||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=9.173e-009|R MSF=3.210e-006|Dipole=-0.1673233,0.5512087,0.9817444|PG=C01 [X(C8H8O2S 1)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 16:40:25 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: "H:\y3c\exercise 3\ult solution\endo ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1397238654,2.0193853563,0.5155284386 C,0,-0.7544091705,0.9973289513,0.3464847223 C,0,-0.4821732313,-0.3363482794,0.875391544 C,0,0.6870431787,-0.6229466226,1.5383011937 H,0,-2.1028753456,2.1715900533,-0.9047594831 H,0,0.8989644619,2.0390340392,1.2897217618 C,0,-1.9293276839,1.173493121,-0.5015317001 C,0,-1.4228720234,-1.4019301479,0.5393413905 H,0,0.9178575907,-1.6294996704,1.8636082096 C,0,-2.512091135,-1.1699725222,-0.2308399657 C,0,-2.7742993431,0.1499432442,-0.7671395189 H,0,-1.2105734182,-2.3937908619,0.9372990858 H,0,-3.2179540246,-1.9643687919,-0.4738185678 H,0,-3.6586063096,0.2809031404,-1.3869762244 S,0,2.0702141987,-0.2859851867,-0.3009731528 O,0,1.7737538939,1.1261759827,-0.4613658614 H,0,0.0683880449,2.9466224564,-0.0400248788 H,0,1.2562204784,0.1267263755,2.0754081659 O,0,1.8179436726,-1.3889858375,-1.1686557892 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0845 calculate D2E/DX2 analytically ! ! R3 R(1,16) 2.1029 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0833 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4597 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0827 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0837 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3536 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.354 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4486 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0878 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.9956 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 97.6481 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 122.2023 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 78.1903 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 113.3712 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 100.1658 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.0344 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.5015 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.0795 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.5853 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.5737 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.4502 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 121.3443 calculate D2E/DX2 analytically ! ! A14 A(3,4,18) 122.7954 calculate D2E/DX2 analytically ! ! A15 A(9,4,18) 112.4717 calculate D2E/DX2 analytically ! ! A16 A(2,7,5) 116.9645 calculate D2E/DX2 analytically ! ! A17 A(2,7,11) 121.6827 calculate D2E/DX2 analytically ! ! A18 A(5,7,11) 121.3499 calculate D2E/DX2 analytically ! ! A19 A(3,8,10) 121.6002 calculate D2E/DX2 analytically ! ! A20 A(3,8,12) 117.0388 calculate D2E/DX2 analytically ! ! A21 A(10,8,12) 121.3609 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 120.8152 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.522 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 117.6621 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.222 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 121.8865 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 117.8901 calculate D2E/DX2 analytically ! ! A28 A(16,15,19) 130.4714 calculate D2E/DX2 analytically ! ! A29 A(1,16,15) 121.3653 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -21.5452 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 165.7104 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 59.3343 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) -113.4101 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 166.4934 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,7) -6.251 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,15) -39.9591 calculate D2E/DX2 analytically ! ! D8 D(6,1,16,15) 83.2893 calculate D2E/DX2 analytically ! ! D9 D(17,1,16,15) -164.7335 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -1.2301 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -174.0832 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) 171.6852 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) -1.1678 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) -5.7105 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) 174.9043 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) -178.6652 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) 1.9496 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -175.3558 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) 26.9981 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,9) -2.7057 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,18) -160.3518 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,10) -0.1722 calculate D2E/DX2 analytically ! ! D23 D(2,3,8,12) 179.9115 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,10) -173.1103 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,12) 6.9734 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,10) -1.3332 calculate D2E/DX2 analytically ! ! D27 D(2,7,11,14) 179.1056 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,10) 179.3084 calculate D2E/DX2 analytically ! ! D29 D(5,7,11,14) -0.2528 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,11) 0.8391 calculate D2E/DX2 analytically ! ! D31 D(3,8,10,13) -179.4688 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,11) -179.2482 calculate D2E/DX2 analytically ! ! D33 D(12,8,10,13) 0.444 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,7) -0.0884 calculate D2E/DX2 analytically ! ! D35 D(8,10,11,14) 179.49 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,7) -179.7921 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,14) -0.2137 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,1) 102.0808 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 0.139724 2.019385 0.515528 2 6 0 -0.754409 0.997329 0.346485 3 6 0 -0.482173 -0.336348 0.875392 4 6 0 0.687043 -0.622947 1.538301 5 1 0 -2.102875 2.171590 -0.904759 6 1 0 0.898964 2.039034 1.289722 7 6 0 -1.929328 1.173493 -0.501532 8 6 0 -1.422872 -1.401930 0.539341 9 1 0 0.917858 -1.629500 1.863608 10 6 0 -2.512091 -1.169973 -0.230840 11 6 0 -2.774299 0.149943 -0.767140 12 1 0 -1.210573 -2.393791 0.937299 13 1 0 -3.217954 -1.964369 -0.473819 14 1 0 -3.658606 0.280903 -1.386976 15 16 0 2.070214 -0.285985 -0.300973 16 8 0 1.773754 1.126176 -0.461366 17 1 0 0.068388 2.946622 -0.040025 18 1 0 1.256220 0.126726 2.075408 19 8 0 1.817944 -1.388986 -1.168656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368448 0.000000 3 C 2.462872 1.460325 0.000000 4 C 2.885748 2.474572 1.374283 0.000000 5 H 2.658879 2.182398 3.476402 4.643450 0.000000 6 H 1.084531 2.169906 2.778786 2.681948 3.720801 7 C 2.455793 1.459657 2.503956 3.772732 1.090371 8 C 3.761339 2.498095 1.460585 2.460991 3.913806 9 H 3.967011 3.463866 2.146835 1.082704 5.589004 10 C 4.214403 2.849552 2.457487 3.696425 3.433317 11 C 3.692097 2.457270 2.861508 4.230048 2.134667 12 H 4.634363 3.472296 2.183454 2.664215 5.003208 13 H 5.303122 3.938731 3.457646 4.593152 4.305260 14 H 4.590115 3.457241 3.948295 5.315906 2.495502 15 S 3.115799 3.169321 2.810881 2.325862 4.880462 16 O 2.102903 2.657223 3.002516 2.870373 4.039523 17 H 1.083281 2.150844 3.452391 3.951667 2.462281 18 H 2.694800 2.791014 2.162520 1.083723 4.934206 19 O 4.155706 3.821930 3.252186 3.032057 5.302845 6 7 8 9 10 6 H 0.000000 7 C 3.457888 0.000000 8 C 4.218321 2.823600 0.000000 9 H 3.713198 4.642965 2.698979 0.000000 10 C 4.923935 2.429963 1.354024 4.045050 0.000000 11 C 4.614348 1.353580 2.437531 4.870244 1.448637 12 H 4.921818 3.913101 1.089600 2.443851 2.134532 13 H 6.007190 3.392271 2.136621 4.762419 1.090113 14 H 5.570205 2.138021 3.397225 5.929583 2.180869 15 S 3.050877 4.262234 3.762062 2.796135 4.667320 16 O 2.159832 3.703602 4.196564 3.705646 4.867639 17 H 1.811574 2.710691 4.633512 5.028550 4.862267 18 H 2.098060 4.228955 3.445842 1.801022 4.604387 19 O 4.317344 4.588398 3.663374 3.172164 4.435839 11 12 13 14 15 11 C 0.000000 12 H 3.438158 0.000000 13 H 2.180179 2.491031 0.000000 14 H 1.087817 4.306868 2.463590 0.000000 15 S 4.886375 4.091422 5.550817 5.858340 0.000000 16 O 4.661686 4.822099 5.871011 5.575103 1.451831 17 H 4.053515 5.577716 5.925036 4.776068 3.811188 18 H 4.932110 3.705856 5.557830 6.013934 2.545605 19 O 4.859857 3.823166 5.116066 5.729642 1.425877 16 17 18 19 16 O 0.000000 17 H 2.529788 0.000000 18 H 2.775241 3.719922 0.000000 19 O 2.613092 4.809600 3.624482 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 0.129267 2.021916 0.524598 2 6 0 -0.762784 0.998565 0.352415 3 6 0 -0.489661 -0.335166 0.880728 4 6 0 0.678405 -0.620486 1.546213 5 1 0 -2.110114 2.171810 -0.901004 6 1 0 0.886588 2.042070 1.300656 7 6 0 -1.935920 1.173617 -0.498294 8 6 0 -1.427800 -1.401961 0.541385 9 1 0 0.910068 -1.626969 1.871134 10 6 0 -2.515518 -1.171050 -0.231229 11 6 0 -2.778572 0.148944 -0.766923 12 1 0 -1.214853 -2.393850 0.938925 13 1 0 -3.219490 -1.966365 -0.476673 14 1 0 -3.661580 0.279049 -1.388788 15 16 0 2.065497 -0.279534 -0.289369 16 8 0 1.767125 1.132293 -0.449154 17 1 0 0.057771 2.949561 -0.030255 18 1 0 1.245049 0.129605 2.085410 19 8 0 1.817138 -1.382124 -1.158701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575129 0.8107725 0.6888807 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 341.0635106239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\y3c\exercise 3\ult solution\endo ts.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) = -0.540824974559E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.101463 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141930 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808427 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.529637 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856485 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848865 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.079276 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.243020 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826406 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.058293 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.209057 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838215 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846397 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808469 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645446 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852584 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826675 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621902 Mulliken charges: 1 1 C -0.101463 2 C -0.141930 3 C 0.191573 4 C -0.529637 5 H 0.143515 6 H 0.151135 7 C -0.079276 8 C -0.243020 9 H 0.173594 10 C -0.058293 11 C -0.209057 12 H 0.161785 13 H 0.142547 14 H 0.153603 15 S 1.191531 16 O -0.645446 17 H 0.147416 18 H 0.173325 19 O -0.621902 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197088 2 C -0.141930 3 C 0.191573 4 C -0.182717 7 C 0.064239 8 C -0.081235 10 C 0.084254 11 C -0.055454 15 S 1.191531 16 O -0.645446 19 O -0.621902 APT charges: 1 1 C 0.035466 2 C -0.389342 3 C 0.421826 4 C -0.820312 5 H 0.161264 6 H 0.133639 7 C 0.002288 8 C -0.377299 9 H 0.226167 10 C 0.092205 11 C -0.388853 12 H 0.181021 13 H 0.172863 14 H 0.194630 15 S 1.084098 16 O -0.518867 17 H 0.187653 18 H 0.186401 19 O -0.584858 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356759 2 C -0.389342 3 C 0.421826 4 C -0.407745 7 C 0.163552 8 C -0.196278 10 C 0.265068 11 C -0.194223 15 S 1.084098 16 O -0.518867 19 O -0.584858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3980 Z= 2.4956 Tot= 2.8932 N-N= 3.410635106239D+02 E-N=-6.107071754238D+02 KE=-3.438854704363D+01 Exact polarizability: 132.267 0.511 127.162 18.901 -2.747 59.994 Approx polarizability: 99.478 5.270 124.272 19.023 1.581 50.910 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 --- -333.6913 -1.4433 -0.5419 -0.0227 0.4569 0.8122 Low frequencies --- 1.7355 63.4809 84.1358 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2409705 16.0745457 44.7166439 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 -- -333.6913 63.4809 84.1358 Red. masses -- 7.0653 7.4405 5.2910 Frc consts -- 0.4635 0.0177 0.0221 IR Inten -- 32.7180 1.6154 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.17 -0.22 0.01 0.02 0.07 0.01 0.06 0.03 2 6 0.03 -0.07 -0.04 0.06 -0.01 0.02 -0.01 0.06 0.08 3 6 0.00 0.00 -0.06 0.03 0.02 0.10 0.06 0.05 0.01 4 6 0.22 -0.01 -0.26 0.03 0.04 0.10 0.05 0.08 0.05 5 1 0.05 0.00 0.02 0.21 -0.12 -0.26 -0.18 0.11 0.32 6 1 -0.05 0.00 0.14 -0.04 0.05 0.12 0.09 0.04 -0.05 7 6 0.05 -0.01 0.01 0.16 -0.09 -0.15 -0.06 0.07 0.16 8 6 0.01 0.02 0.02 0.03 0.01 0.15 0.20 -0.02 -0.17 9 1 0.15 -0.02 -0.25 0.03 0.06 0.15 0.08 0.09 0.04 10 6 -0.01 0.02 0.01 0.12 -0.06 0.00 0.22 -0.04 -0.20 11 6 0.00 0.00 0.02 0.21 -0.11 -0.18 0.06 0.01 0.01 12 1 0.00 0.02 0.02 -0.04 0.05 0.29 0.30 -0.05 -0.31 13 1 0.00 0.01 0.02 0.13 -0.07 0.01 0.34 -0.10 -0.38 14 1 0.00 0.04 0.04 0.30 -0.18 -0.32 0.03 0.01 0.04 15 16 -0.09 0.01 0.13 -0.10 -0.02 -0.04 -0.08 -0.02 0.00 16 8 -0.30 0.10 0.15 0.08 0.04 0.14 -0.11 -0.04 -0.13 17 1 0.44 -0.26 -0.40 0.04 0.00 0.04 -0.04 0.06 0.05 18 1 -0.03 -0.04 0.06 0.07 0.06 0.03 -0.01 0.10 0.09 19 8 -0.03 0.05 0.02 -0.42 0.14 -0.16 -0.17 -0.14 0.16 4 5 6 A A A Frequencies -- 115.1557 176.7944 224.0347 Red. masses -- 6.5564 8.9260 4.8686 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6436 1.3600 19.2504 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 2 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 5 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.17 6 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 7 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 8 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 9 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 10 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 11 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 12 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 13 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 14 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 17 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 18 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.7025 295.1884 304.7428 Red. masses -- 3.9088 14.1853 9.0920 Frc consts -- 0.1357 0.7283 0.4975 IR Inten -- 0.1955 60.1910 71.0753 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 2 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 3 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 4 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 5 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 6 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 7 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 8 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 9 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 10 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 11 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 12 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 13 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 14 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 15 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 16 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 17 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 18 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 19 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 10 11 12 A A A Frequencies -- 348.7882 420.3091 434.7442 Red. masses -- 2.7521 2.6372 2.5786 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.2946 2.7060 9.3440 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 2 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 5 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 6 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 7 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 8 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 9 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 10 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 11 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 12 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 13 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 14 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 15 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 16 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 17 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 18 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 19 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0625 490.1040 558.0281 Red. masses -- 2.8207 4.8935 6.7870 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1107 0.6702 1.6888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 0.07 0.21 0.00 -0.12 -0.10 -0.07 2 6 -0.11 0.01 0.19 0.15 0.10 0.08 -0.15 -0.04 -0.07 3 6 -0.12 0.03 0.21 -0.16 -0.04 -0.11 -0.14 -0.07 -0.05 4 6 0.06 0.03 -0.07 -0.13 0.12 -0.13 -0.14 -0.03 -0.10 5 1 0.36 -0.14 -0.46 0.10 -0.08 0.02 -0.01 0.31 -0.13 6 1 -0.08 0.11 0.02 0.14 0.40 -0.09 -0.13 -0.12 -0.07 7 6 0.09 -0.05 -0.12 0.17 -0.04 0.10 -0.02 0.34 -0.11 8 6 0.02 -0.01 -0.06 -0.13 -0.16 -0.02 0.11 -0.30 0.15 9 1 0.17 0.00 -0.23 0.02 0.21 0.01 -0.11 -0.03 -0.13 10 6 0.00 0.01 -0.03 -0.11 -0.18 -0.05 0.24 0.08 0.14 11 6 -0.07 0.04 0.07 0.16 -0.05 0.14 0.22 0.12 0.12 12 1 0.19 -0.09 -0.37 -0.05 -0.11 0.03 0.13 -0.30 0.09 13 1 0.13 -0.04 -0.23 -0.16 -0.07 -0.18 0.10 0.23 0.00 14 1 -0.09 0.07 0.10 0.16 0.12 0.15 0.17 -0.14 0.13 15 16 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 16 8 0.06 0.01 -0.03 -0.03 -0.01 0.01 0.00 0.00 0.01 17 1 0.07 -0.16 -0.26 -0.12 0.15 -0.09 -0.07 -0.11 -0.10 18 1 0.04 0.01 -0.02 -0.27 0.30 -0.23 -0.14 -0.03 -0.10 19 8 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 16 17 18 A A A Frequencies -- 702.9254 711.1014 747.8353 Red. masses -- 1.1931 2.2596 1.1284 Frc consts -- 0.3473 0.6732 0.3718 IR Inten -- 23.6239 0.2191 5.8742 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 2 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 3 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 5 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 6 1 0.46 -0.23 -0.45 0.09 -0.11 -0.08 -0.12 0.07 0.12 7 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 8 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 9 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 10 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 11 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 12 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 13 1 0.10 -0.04 -0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 14 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 17 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 18 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.6004 821.9262 853.9962 Red. masses -- 1.2638 5.8124 2.9232 Frc consts -- 0.4917 2.3135 1.2561 IR Inten -- 41.4906 3.1837 32.7015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.11 0.11 0.05 -0.07 -0.13 0.01 2 6 0.02 -0.01 -0.05 0.10 0.03 0.05 -0.01 -0.14 0.01 3 6 0.03 -0.01 -0.05 -0.10 -0.05 -0.06 -0.06 0.10 -0.07 4 6 0.00 0.00 0.03 -0.14 0.00 -0.09 -0.10 0.07 -0.07 5 1 0.17 -0.07 -0.26 0.10 -0.16 0.13 0.15 -0.03 0.18 6 1 -0.16 0.05 0.15 0.13 0.29 0.03 -0.12 0.15 0.03 7 6 -0.04 0.02 0.05 -0.02 -0.23 0.06 0.10 -0.08 0.08 8 6 -0.03 0.01 0.05 0.10 -0.17 0.12 0.05 0.16 0.00 9 1 0.11 -0.02 -0.13 -0.04 0.05 -0.02 -0.55 -0.02 0.03 10 6 -0.03 0.01 0.04 0.22 0.26 0.08 0.03 0.03 0.01 11 6 -0.03 0.01 0.05 -0.28 0.04 -0.20 0.06 -0.01 0.03 12 1 0.13 -0.05 -0.20 -0.01 -0.23 -0.01 0.17 0.18 0.00 13 1 0.27 -0.12 -0.43 0.28 0.16 0.11 0.10 -0.05 0.08 14 1 0.33 -0.13 -0.48 -0.26 -0.07 -0.19 0.06 0.13 0.06 15 16 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 17 1 0.09 -0.02 -0.06 0.02 0.05 -0.05 -0.52 -0.14 0.02 18 1 -0.20 0.00 0.24 -0.30 0.15 -0.12 -0.11 -0.12 0.17 19 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 894.0679 898.2550 948.7446 Red. masses -- 2.8798 1.9735 1.5130 Frc consts -- 1.3563 0.9382 0.8024 IR Inten -- 59.5558 43.8212 4.0268 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 2 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 5 1 -0.31 0.11 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 6 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 7 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 8 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 9 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.08 -0.16 10 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 11 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 12 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 13 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 14 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 15 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 16 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 17 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 18 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.35 -0.27 0.13 19 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9946 962.0483 985.2744 Red. masses -- 1.5530 1.5215 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9113 2.9381 2.9923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 2 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 3 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 5 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 6 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 7 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 8 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 9 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 10 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 11 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 12 1 0.06 -0.16 -0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 13 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 14 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 18 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4703 1054.7813 1106.1976 Red. masses -- 1.3556 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2499 6.1876 5.2004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 5 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 6 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 7 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 8 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 9 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 12 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 14 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 17 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 19 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2185 1185.7426 1194.5106 Red. masses -- 1.3588 13.4965 1.0618 Frc consts -- 1.0907 11.1803 0.8926 IR Inten -- 6.2869 185.3681 2.8604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 -0.01 0.00 -0.01 2 6 -0.05 0.05 -0.06 0.00 0.05 0.00 0.02 -0.03 0.02 3 6 0.02 0.08 0.00 0.01 0.01 0.01 0.01 0.04 0.00 4 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 5 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 0.25 0.09 0.15 6 1 0.02 0.05 -0.02 -0.21 0.15 0.18 -0.01 -0.04 0.00 7 6 0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 -0.01 0.00 8 6 0.01 -0.06 0.02 0.01 -0.01 0.00 -0.02 0.00 -0.01 9 1 0.18 0.03 0.09 -0.01 0.03 0.13 0.02 0.01 0.01 10 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.28 0.06 0.16 0.05 0.03 0.07 0.24 0.12 0.12 13 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 -0.34 0.41 -0.34 14 1 0.13 0.54 -0.06 0.07 0.31 -0.04 -0.14 -0.62 0.08 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 0.01 0.00 16 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 17 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 0.03 0.01 0.01 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 -0.03 0.03 -0.02 19 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7797 1307.3454 1322.7645 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2251 IR Inten -- 1.4724 20.4163 25.6392 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 2 6 -0.06 0.05 -0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 3 6 0.04 0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.01 -0.03 0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 5 1 0.54 0.19 0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 6 1 0.01 0.08 -0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 7 6 0.00 -0.03 0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 8 6 0.01 -0.03 0.01 0.03 0.03 0.01 0.01 0.04 0.00 9 1 0.07 0.00 0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 10 6 0.01 -0.03 0.01 0.01 -0.04 0.01 0.01 0.02 0.00 11 6 0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 12 1 -0.57 -0.27 -0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 13 1 -0.05 0.04 -0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 14 1 0.03 0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.10 -0.05 -0.03 0.18 0.08 0.12 0.47 0.22 0.32 18 1 -0.09 0.11 -0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 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 -- 1359.2619 1382.5846 1446.7305 Red. masses -- 1.8925 1.9371 6.5336 Frc consts -- 2.0601 2.1817 8.0571 IR Inten -- 5.7075 10.9837 22.7754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 2 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 5 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 6 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 7 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 8 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 9 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 10 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 11 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 12 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 13 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 14 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 18 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 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 -- 1575.2151 1650.1083 1661.8348 Red. masses -- 8.4137 9.6652 9.8385 Frc consts -- 12.3003 15.5055 16.0087 IR Inten -- 116.2049 76.1847 9.7654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 2 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 5 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 6 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 7 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 8 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 9 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 10 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 11 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 12 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 13 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 14 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 17 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5452 2708.0926 2717.0971 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0522 4.7362 4.7625 IR Inten -- 37.1742 39.7858 50.7807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 2 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.02 0.08 0.02 5 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 0.01 0.00 6 1 -0.01 -0.01 0.02 0.56 0.06 0.56 -0.01 0.00 -0.01 7 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.16 -0.53 0.20 10 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.18 0.03 0.00 0.01 0.00 -0.01 0.06 -0.02 13 1 0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 14 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 18 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.44 -0.52 -0.42 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 -- 2744.2751 2747.3628 2756.1461 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8416 53.2170 80.5928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 6 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 7 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 8 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 9 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 10 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 11 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 12 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 13 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 14 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 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 -- 2761.7718 2765.5190 2775.9036 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7822 IR Inten -- 212.2503 203.1390 125.4411 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 5 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 6 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 7 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 8 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 9 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 10 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 11 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 12 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 13 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 14 1 -0.22 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 18 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 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 -- 1088.824852225.952622619.81669 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03327 Z -0.02943 0.03287 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65751 0.81077 0.68888 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.0 (Joules/Mol) 82.82982 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.05 165.68 254.37 322.34 (Kelvin) 349.19 424.71 438.46 501.83 604.73 625.50 644.66 705.15 802.88 1011.35 1023.12 1075.97 1169.15 1182.57 1228.71 1286.36 1292.39 1365.03 1379.78 1384.17 1417.59 1492.69 1517.59 1591.57 1679.37 1706.02 1718.63 1831.24 1880.98 1903.16 1955.67 1989.23 2081.52 2266.38 2374.13 2391.01 2497.06 3896.34 3909.29 3948.39 3952.84 3965.47 3973.57 3978.96 3993.90 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.272 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.777 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720621D-44 -44.142293 -101.641386 Total V=0 0.373518D+17 16.572312 38.159158 Vib (Bot) 0.933198D-58 -58.030026 -133.619073 Vib (Bot) 1 0.325164D+01 0.512102 1.179159 Vib (Bot) 2 0.244615D+01 0.388482 0.894514 Vib (Bot) 3 0.177657D+01 0.249583 0.574685 Vib (Bot) 4 0.113732D+01 0.055881 0.128671 Vib (Bot) 5 0.881411D+00 -0.054822 -0.126232 Vib (Bot) 6 0.806907D+00 -0.093177 -0.214547 Vib (Bot) 7 0.645990D+00 -0.189774 -0.436972 Vib (Bot) 8 0.622381D+00 -0.205944 -0.474203 Vib (Bot) 9 0.529389D+00 -0.276225 -0.636032 Vib (Bot) 10 0.417664D+00 -0.379173 -0.873078 Vib (Bot) 11 0.399297D+00 -0.398704 -0.918050 Vib (Bot) 12 0.383332D+00 -0.416425 -0.958854 Vib (Bot) 13 0.338277D+00 -0.470727 -1.083890 Vib (Bot) 14 0.279055D+00 -0.554309 -1.276345 Vib (V=0) 0.483703D+03 2.684579 6.181472 Vib (V=0) 1 0.378986D+01 0.578623 1.332328 Vib (V=0) 2 0.299672D+01 0.476647 1.097520 Vib (V=0) 3 0.234559D+01 0.370252 0.852537 Vib (V=0) 4 0.174237D+01 0.241141 0.555247 Vib (V=0) 5 0.151335D+01 0.179940 0.414328 Vib (V=0) 6 0.144926D+01 0.161147 0.371054 Vib (V=0) 7 0.131689D+01 0.119548 0.275270 Vib (V=0) 8 0.129835D+01 0.113391 0.261092 Vib (V=0) 9 0.122818D+01 0.089264 0.205537 Vib (V=0) 10 0.115149D+01 0.061261 0.141059 Vib (V=0) 11 0.113987D+01 0.056857 0.130917 Vib (V=0) 12 0.113003D+01 0.053092 0.122248 Vib (V=0) 13 0.110368D+01 0.042844 0.098651 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902026D+06 5.955219 13.712398 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001046 -0.000000665 -0.000001960 2 6 -0.000007888 -0.000008574 -0.000005714 3 6 -0.000004277 0.000001952 -0.000003894 4 6 0.000008118 -0.000000690 -0.000001022 5 1 0.000001345 -0.000000458 -0.000001868 6 1 0.000003223 0.000004728 0.000000577 7 6 0.000000643 -0.000001916 0.000003270 8 6 0.000001725 0.000000944 0.000002571 9 1 -0.000000339 -0.000000502 0.000000250 10 6 -0.000001718 0.000001140 -0.000001142 11 6 -0.000000822 -0.000001855 0.000000885 12 1 0.000000665 -0.000000291 -0.000000883 13 1 -0.000000160 0.000000068 0.000000180 14 1 -0.000000423 0.000000128 0.000000576 15 16 -0.000003944 -0.000006929 0.000001007 16 8 -0.000001781 0.000007811 0.000001134 17 1 0.000008104 0.000003208 0.000002566 18 1 -0.000002075 0.000000150 0.000003510 19 8 0.000000652 0.000001750 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008574 RMS 0.000003211 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011204 RMS 0.000002970 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 --- -0.04137 0.00569 0.00720 0.00855 0.01086 Eigenvalues --- 0.01743 0.01939 0.02224 0.02275 0.02325 Eigenvalues --- 0.02655 0.02794 0.03035 0.03348 0.04422 Eigenvalues --- 0.04701 0.06346 0.07711 0.08081 0.09200 Eigenvalues --- 0.10040 0.10325 0.10876 0.10939 0.11150 Eigenvalues --- 0.11335 0.14456 0.14791 0.14965 0.16514 Eigenvalues --- 0.20291 0.25756 0.26242 0.26277 0.26511 Eigenvalues --- 0.27070 0.27438 0.27629 0.28034 0.28988 Eigenvalues --- 0.31710 0.40336 0.42209 0.44222 0.47928 Eigenvalues --- 0.50036 0.63860 0.64173 0.69276 0.71117 Eigenvalues --- 0.94155 Eigenvectors required to have negative eigenvalues: R3 D19 D21 D1 D2 1 0.75817 -0.31627 -0.25882 0.22525 0.18573 R18 A28 R7 D20 R5 1 -0.15558 0.13644 -0.13096 0.11357 0.10640 Angle between quadratic step and forces= 77.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008832 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58599 0.00001 0.00000 -0.00001 -0.00001 2.58598 R2 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R3 3.97391 -0.00001 0.00000 0.00022 0.00022 3.97413 R4 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R5 2.75961 0.00000 0.00000 0.00002 0.00002 2.75963 R6 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R7 2.59702 0.00001 0.00000 -0.00001 -0.00001 2.59701 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R10 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R13 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R14 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R15 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R16 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R18 2.74356 0.00000 0.00000 -0.00001 -0.00001 2.74355 R19 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 A1 2.16413 0.00000 0.00000 0.00002 0.00002 2.16416 A2 1.70428 -0.00001 0.00000 0.00000 0.00000 1.70428 A3 2.13283 0.00001 0.00000 0.00009 0.00009 2.13293 A4 1.36468 0.00000 0.00000 -0.00008 -0.00008 1.36460 A5 1.97870 -0.00001 0.00000 -0.00011 -0.00011 1.97860 A6 1.74822 0.00000 0.00000 -0.00003 -0.00003 1.74819 A7 2.11245 -0.00001 0.00000 -0.00001 -0.00001 2.11244 A8 2.10315 0.00001 0.00000 0.00003 0.00003 2.10318 A9 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06087 A10 2.12206 0.00000 0.00000 0.00001 0.00001 2.12208 A11 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A12 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A13 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A14 2.14318 0.00000 0.00000 0.00000 0.00000 2.14319 A15 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A16 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A17 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A18 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A19 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A20 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A21 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A22 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A23 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A24 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A25 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A26 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A27 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A28 2.27716 0.00000 0.00000 -0.00001 -0.00001 2.27715 A29 2.11822 -0.00001 0.00000 -0.00005 -0.00005 2.11817 D1 -0.37604 0.00000 0.00000 0.00013 0.00013 -0.37590 D2 2.89219 0.00000 0.00000 0.00005 0.00005 2.89224 D3 1.03558 0.00000 0.00000 0.00004 0.00004 1.03562 D4 -1.97938 0.00000 0.00000 -0.00005 -0.00005 -1.97943 D5 2.90586 0.00000 0.00000 0.00002 0.00002 2.90588 D6 -0.10910 0.00000 0.00000 -0.00006 -0.00006 -0.10917 D7 -0.69742 0.00001 0.00000 0.00014 0.00014 -0.69728 D8 1.45367 0.00000 0.00000 0.00016 0.00016 1.45383 D9 -2.87514 0.00000 0.00000 0.00005 0.00005 -2.87509 D10 -0.02147 0.00000 0.00000 -0.00007 -0.00007 -0.02154 D11 -3.03832 0.00000 0.00000 -0.00012 -0.00012 -3.03844 D12 2.99647 0.00000 0.00000 0.00002 0.00002 2.99649 D13 -0.02038 0.00000 0.00000 -0.00003 -0.00003 -0.02041 D14 -0.09967 0.00000 0.00000 0.00020 0.00020 -0.09946 D15 3.05266 0.00000 0.00000 0.00019 0.00019 3.05284 D16 -3.11830 0.00000 0.00000 0.00012 0.00012 -3.11818 D17 0.03403 0.00000 0.00000 0.00010 0.00010 0.03413 D18 -3.06054 0.00000 0.00000 0.00001 0.00001 -3.06052 D19 0.47121 0.00000 0.00000 -0.00001 -0.00001 0.47120 D20 -0.04722 0.00000 0.00000 0.00007 0.00007 -0.04716 D21 -2.79867 0.00000 0.00000 0.00004 0.00004 -2.79862 D22 -0.00300 0.00000 0.00000 -0.00006 -0.00006 -0.00306 D23 3.14005 0.00000 0.00000 -0.00005 -0.00005 3.14000 D24 -3.02134 0.00000 0.00000 -0.00011 -0.00011 -3.02145 D25 0.12171 0.00000 0.00000 -0.00010 -0.00010 0.12161 D26 -0.02327 0.00000 0.00000 -0.00009 -0.00009 -0.02336 D27 3.12598 0.00000 0.00000 -0.00006 -0.00006 3.12592 D28 3.12952 0.00000 0.00000 -0.00010 -0.00010 3.12942 D29 -0.00441 0.00000 0.00000 -0.00008 -0.00008 -0.00449 D30 0.01464 0.00000 0.00000 0.00008 0.00008 0.01472 D31 -3.13232 0.00000 0.00000 0.00005 0.00005 -3.13227 D32 -3.12847 0.00000 0.00000 0.00007 0.00007 -3.12840 D33 0.00775 0.00000 0.00000 0.00005 0.00005 0.00780 D34 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00155 D35 3.13269 0.00000 0.00000 -0.00003 -0.00003 3.13267 D36 -3.13796 0.00000 0.00000 0.00002 0.00002 -3.13795 D37 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D38 1.78165 0.00000 0.00000 -0.00010 -0.00010 1.78155 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000363 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.746687D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,16) 2.1029 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3743 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0827 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0837 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3536 -DE/DX = 0.0 ! ! R13 R(8,10) 1.354 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0896 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0901 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0878 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.9956 -DE/DX = 0.0 ! ! A2 A(2,1,16) 97.6481 -DE/DX = 0.0 ! ! A3 A(2,1,17) 122.2023 -DE/DX = 0.0 ! ! A4 A(6,1,16) 78.1903 -DE/DX = 0.0 ! ! A5 A(6,1,17) 113.3712 -DE/DX = 0.0 ! ! A6 A(16,1,17) 100.1658 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0344 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.5015 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.0795 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.5853 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.5737 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.4502 -DE/DX = 0.0 ! ! A13 A(3,4,9) 121.3443 -DE/DX = 0.0 ! ! A14 A(3,4,18) 122.7954 -DE/DX = 0.0 ! ! A15 A(9,4,18) 112.4717 -DE/DX = 0.0 ! ! A16 A(2,7,5) 116.9645 -DE/DX = 0.0 ! ! A17 A(2,7,11) 121.6827 -DE/DX = 0.0 ! ! A18 A(5,7,11) 121.3499 -DE/DX = 0.0 ! ! A19 A(3,8,10) 121.6002 -DE/DX = 0.0 ! ! A20 A(3,8,12) 117.0388 -DE/DX = 0.0 ! ! A21 A(10,8,12) 121.3609 -DE/DX = 0.0 ! ! A22 A(8,10,11) 120.8152 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.522 -DE/DX = 0.0 ! ! A24 A(11,10,13) 117.6621 -DE/DX = 0.0 ! ! A25 A(7,11,10) 120.222 -DE/DX = 0.0 ! ! A26 A(7,11,14) 121.8865 -DE/DX = 0.0 ! ! A27 A(10,11,14) 117.8901 -DE/DX = 0.0 ! ! A28 A(16,15,19) 130.4714 -DE/DX = 0.0 ! ! A29 A(1,16,15) 121.3653 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -21.5452 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 165.7104 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 59.3343 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -113.4101 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 166.4934 -DE/DX = 0.0 ! ! D6 D(17,1,2,7) -6.251 -DE/DX = 0.0 ! ! D7 D(2,1,16,15) -39.9591 -DE/DX = 0.0 ! ! D8 D(6,1,16,15) 83.2893 -DE/DX = 0.0 ! ! D9 D(17,1,16,15) -164.7335 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -1.2301 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -174.0832 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) 171.6852 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -1.1678 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -5.7105 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 174.9043 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -178.6652 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 1.9496 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -175.3558 -DE/DX = 0.0 ! ! D19 D(2,3,4,18) 26.9981 -DE/DX = 0.0 ! ! D20 D(8,3,4,9) -2.7057 -DE/DX = 0.0 ! ! D21 D(8,3,4,18) -160.3518 -DE/DX = 0.0 ! ! D22 D(2,3,8,10) -0.1722 -DE/DX = 0.0 ! ! D23 D(2,3,8,12) 179.9115 -DE/DX = 0.0 ! ! D24 D(4,3,8,10) -173.1103 -DE/DX = 0.0 ! ! D25 D(4,3,8,12) 6.9734 -DE/DX = 0.0 ! ! D26 D(2,7,11,10) -1.3332 -DE/DX = 0.0 ! ! D27 D(2,7,11,14) 179.1056 -DE/DX = 0.0 ! ! D28 D(5,7,11,10) 179.3084 -DE/DX = 0.0 ! ! D29 D(5,7,11,14) -0.2528 -DE/DX = 0.0 ! ! D30 D(3,8,10,11) 0.8391 -DE/DX = 0.0 ! ! D31 D(3,8,10,13) -179.4688 -DE/DX = 0.0 ! ! D32 D(12,8,10,11) -179.2482 -DE/DX = 0.0 ! ! D33 D(12,8,10,13) 0.444 -DE/DX = 0.0 ! ! D34 D(8,10,11,7) -0.0884 -DE/DX = 0.0 ! ! D35 D(8,10,11,14) 179.49 -DE/DX = 0.0 ! ! D36 D(13,10,11,7) -179.7921 -DE/DX = 0.0 ! ! D37 D(13,10,11,14) -0.2137 -DE/DX = 0.0 ! ! D38 D(19,15,16,1) 102.0808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C8H8O2S1|SCC215|06-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.1397238654,2.0193853563,0.5155284386|C,-0. 7544091705,0.9973289513,0.3464847223|C,-0.4821732313,-0.3363482794,0.8 75391544|C,0.6870431787,-0.6229466226,1.5383011937|H,-2.1028753456,2.1 715900533,-0.9047594831|H,0.8989644619,2.0390340392,1.2897217618|C,-1. 9293276839,1.173493121,-0.5015317001|C,-1.4228720234,-1.4019301479,0.5 393413905|H,0.9178575907,-1.6294996704,1.8636082096|C,-2.512091135,-1. 1699725222,-0.2308399657|C,-2.7742993431,0.1499432442,-0.7671395189|H, -1.2105734182,-2.3937908619,0.9372990858|H,-3.2179540246,-1.9643687919 ,-0.4738185678|H,-3.6586063096,0.2809031404,-1.3869762244|S,2.07021419 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 16:40:30 2017.