Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11388. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Exercise 3 TS comp\DA2ndTSfromfrozenSJ1815.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 2.60479 1.03429 -0.27178 C 1.53646 1.37692 0.49766 C 0.52655 0.40009 0.86549 C 0.68899 -0.94678 0.3819 C 1.81993 -1.25189 -0.4643 C 2.75423 -0.30865 -0.766 H 3.36784 1.76603 -0.53735 H 1.40803 2.39413 0.86416 H 1.90804 -2.27037 -0.84296 H 3.6181 -0.53883 -1.38438 O -1.72945 1.29956 -1.28706 S -2.06452 0.31123 -0.31331 O -1.76863 -1.14174 -0.31112 C -0.3146 -1.89936 0.5932 H -0.3085 -2.8436 0.05594 H -0.92207 -1.90583 1.4959 C -0.62624 0.79591 1.53291 H -1.20237 0.1209 2.14735 H -0.7927 1.83212 1.78528 Add virtual bond connecting atoms C14 and O13 Dist= 3.54D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3604 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4388 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4402 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3896 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.445 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3997 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3615 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.087 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4273 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4828 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.8724 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0864 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0881 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0794 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0794 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.725 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.2276 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.0464 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.3256 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.2177 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4564 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.7431 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.458 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.4126 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.8384 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.3227 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.3875 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.3694 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.6399 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.9851 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9513 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 118.3978 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.6489 calculate D2E/DX2 analytically ! ! A19 A(11,12,13) 129.2473 calculate D2E/DX2 analytically ! ! A20 A(12,13,14) 123.5149 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 102.0348 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 120.8511 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 121.977 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 96.7299 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 88.2548 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 114.0941 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.5523 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 120.9077 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.639 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.0929 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.1219 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.2864 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4989 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0066 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.498 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.626 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.1345 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.3225 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.2882 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8844 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 6.9188 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.4668 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -173.7884 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 171.428 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.8937 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -155.8821 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) 0.2402 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 31.4141 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -172.4636 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.601 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.2565 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.9175 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -5.94 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,13) 61.0164 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.4973 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -34.5149 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,13) -111.1855 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -5.7047 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 153.2832 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.8733 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.6523 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.0129 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.4616 calculate D2E/DX2 analytically ! ! D35 D(11,12,13,14) 96.9415 calculate D2E/DX2 analytically ! ! D36 D(12,13,14,4) -38.3893 calculate D2E/DX2 analytically ! ! D37 D(12,13,14,15) -161.9712 calculate D2E/DX2 analytically ! ! D38 D(12,13,14,16) 83.9706 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 2.604793 1.034292 -0.271780 2 6 0 1.536455 1.376922 0.497656 3 6 0 0.526551 0.400094 0.865485 4 6 0 0.688990 -0.946782 0.381898 5 6 0 1.819927 -1.251891 -0.464303 6 6 0 2.754226 -0.308652 -0.766003 7 1 0 3.367844 1.766034 -0.537346 8 1 0 1.408033 2.394132 0.864162 9 1 0 1.908041 -2.270372 -0.842957 10 1 0 3.618100 -0.538832 -1.384376 11 8 0 -1.729450 1.299562 -1.287062 12 16 0 -2.064522 0.311230 -0.313307 13 8 0 -1.768633 -1.141736 -0.311117 14 6 0 -0.314600 -1.899359 0.593202 15 1 0 -0.308502 -2.843599 0.055939 16 1 0 -0.922066 -1.905834 1.495897 17 6 0 -0.626238 0.795905 1.532912 18 1 0 -1.202369 0.120902 2.147350 19 1 0 -0.792696 1.832115 1.785280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360431 0.000000 3 C 2.452482 1.452376 0.000000 4 C 2.832358 2.476125 1.440249 0.000000 5 C 2.424812 2.813606 2.483991 1.445049 0.000000 6 C 1.438779 2.433302 2.850721 2.447465 1.361484 7 H 1.090054 2.139304 3.450605 3.921816 3.392529 8 H 2.138168 1.088823 2.180183 3.451276 3.902302 9 H 3.425275 3.903597 3.458132 2.176751 1.090159 10 H 2.177012 3.397853 3.937148 3.444682 2.142058 11 O 4.459465 3.722545 3.245311 3.698694 4.448024 12 S 4.725150 3.841926 2.848000 3.106080 4.189880 13 O 4.885028 4.233363 3.004913 2.560896 3.593517 14 C 4.228162 3.764246 2.463566 1.399730 2.468550 15 H 4.861350 4.627286 3.445899 2.167753 2.708209 16 H 4.920138 4.221054 2.795213 2.180889 3.433446 17 C 3.708545 2.467099 1.389621 2.468120 3.763783 18 H 4.602277 3.435147 2.170320 2.798930 4.223691 19 H 4.051043 2.700022 2.153397 3.447774 4.625745 6 7 8 9 10 6 C 0.000000 7 H 2.175576 0.000000 8 H 3.431430 2.489898 0.000000 9 H 2.137825 4.303138 4.992180 0.000000 10 H 1.087036 2.468298 4.306112 2.493124 0.000000 11 O 4.791785 5.173208 3.958491 5.115955 5.655568 12 S 4.879500 5.628254 4.217055 4.767227 5.844826 13 O 4.621385 5.906751 4.896412 3.882603 5.525601 14 C 3.714227 5.317296 4.634107 2.672141 4.607383 15 H 4.059784 5.925894 5.570776 2.459607 4.775423 16 H 4.602424 6.001668 4.931344 3.689530 5.547772 17 C 4.234689 4.602153 2.672043 4.633506 5.320385 18 H 4.932219 5.549856 3.691659 4.933029 6.012093 19 H 4.865448 4.765401 2.451026 5.570638 5.926485 11 12 13 14 15 11 O 0.000000 12 S 1.427330 0.000000 13 O 2.629437 1.482790 0.000000 14 C 3.971182 2.961535 1.872431 0.000000 15 H 4.581324 3.629448 2.272235 1.086406 0.000000 16 H 4.321029 3.081201 2.136778 1.088079 1.824649 17 C 3.069691 2.389999 2.908601 2.871345 3.940608 18 H 3.669092 2.614262 2.821165 2.699067 3.736478 19 H 3.255826 2.886988 3.767111 3.946330 5.008729 16 17 18 19 16 H 0.000000 17 C 2.718139 0.000000 18 H 2.147235 1.079393 0.000000 19 H 3.751365 1.079411 1.796434 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 -2.604793 -1.034292 -0.271780 2 6 0 -1.536455 -1.376922 0.497656 3 6 0 -0.526551 -0.400094 0.865485 4 6 0 -0.688990 0.946782 0.381898 5 6 0 -1.819927 1.251891 -0.464303 6 6 0 -2.754226 0.308652 -0.766003 7 1 0 -3.367844 -1.766035 -0.537346 8 1 0 -1.408033 -2.394132 0.864162 9 1 0 -1.908041 2.270372 -0.842957 10 1 0 -3.618100 0.538831 -1.384376 11 8 0 1.729450 -1.299562 -1.287062 12 16 0 2.064522 -0.311230 -0.313307 13 8 0 1.768633 1.141736 -0.311117 14 6 0 0.314600 1.899359 0.593202 15 1 0 0.308501 2.843599 0.055939 16 1 0 0.922066 1.905834 1.495897 17 6 0 0.626238 -0.795905 1.532912 18 1 0 1.202369 -0.120902 2.147350 19 1 0 0.792696 -1.832115 1.785280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6799918 0.8098021 0.6991600 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 341.9427204779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.694948756188E-02 A.U. after 23 cycles NFock= 22 Conv=0.39D-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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=7.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.98D-04 Max=5.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.13D-05 Max=7.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.92D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.97D-06 Max=9.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.41D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.95D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.61D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 29 RMS=4.23D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.32D-09 Max=8.79D-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 -- -1.16565 -1.09697 -1.07872 -1.01002 -0.98373 Alpha occ. eigenvalues -- -0.89858 -0.84559 -0.77361 -0.75831 -0.71323 Alpha occ. eigenvalues -- -0.63021 -0.60771 -0.58687 -0.57628 -0.54960 Alpha occ. eigenvalues -- -0.53617 -0.52233 -0.51525 -0.50950 -0.49454 Alpha occ. eigenvalues -- -0.47688 -0.45731 -0.44659 -0.43202 -0.42835 Alpha occ. eigenvalues -- -0.39380 -0.36926 -0.34541 -0.30182 Alpha virt. eigenvalues -- -0.02860 -0.01821 0.01674 0.03149 0.04683 Alpha virt. eigenvalues -- 0.09204 0.10153 0.14681 0.14850 0.16860 Alpha virt. eigenvalues -- 0.17591 0.18080 0.18672 0.19515 0.20358 Alpha virt. eigenvalues -- 0.20580 0.21102 0.21652 0.21929 0.22684 Alpha virt. eigenvalues -- 0.23068 0.23213 0.24088 0.26414 0.27451 Alpha virt. eigenvalues -- 0.28023 0.28713 0.31652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.047603 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256335 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.780335 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.226199 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.051389 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.231748 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860539 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839061 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862413 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846697 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.605278 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.821530 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.624372 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.000888 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857194 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859137 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.568970 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832027 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.828284 Mulliken charges: 1 1 C -0.047603 2 C -0.256335 3 C 0.219665 4 C -0.226199 5 C -0.051389 6 C -0.231748 7 H 0.139461 8 H 0.160939 9 H 0.137587 10 H 0.153303 11 O -0.605278 12 S 1.178470 13 O -0.624372 14 C -0.000888 15 H 0.142806 16 H 0.140863 17 C -0.568970 18 H 0.167973 19 H 0.171716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091857 2 C -0.095396 3 C 0.219665 4 C -0.226199 5 C 0.086198 6 C -0.078446 11 O -0.605278 12 S 1.178470 13 O -0.624372 14 C 0.282781 17 C -0.229281 APT charges: 1 1 C -0.047603 2 C -0.256335 3 C 0.219665 4 C -0.226199 5 C -0.051389 6 C -0.231748 7 H 0.139461 8 H 0.160939 9 H 0.137587 10 H 0.153303 11 O -0.605278 12 S 1.178470 13 O -0.624372 14 C -0.000888 15 H 0.142806 16 H 0.140863 17 C -0.568970 18 H 0.167973 19 H 0.171716 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.091857 2 C -0.095396 3 C 0.219665 4 C -0.226199 5 C 0.086198 6 C -0.078446 11 O -0.605278 12 S 1.178470 13 O -0.624372 14 C 0.282781 17 C -0.229281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3451 Y= 1.7764 Z= 2.2966 Tot= 2.9239 N-N= 3.419427204779D+02 E-N=-6.124901370109D+02 KE=-3.440060709092D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.304 2.154 121.161 12.267 1.695 60.485 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 0.000002770 0.000000612 -0.000005406 2 6 -0.000001528 0.000010260 0.000004002 3 6 -0.000000008 -0.000009621 -0.000007580 4 6 0.000004642 0.000019628 0.000000721 5 6 -0.000008096 -0.000011317 -0.000000549 6 6 0.000009654 0.000000875 -0.000002115 7 1 0.000002291 0.000002150 0.000000164 8 1 -0.000000182 0.000000611 0.000003265 9 1 0.000000208 -0.000000438 0.000000402 10 1 0.000000200 -0.000000395 -0.000000351 11 8 0.000000078 0.000001604 0.000002360 12 16 0.011041625 0.003810929 0.014197040 13 8 0.012030120 -0.006353326 0.007465953 14 6 -0.012025815 0.006238762 -0.007474949 15 1 0.000004937 0.000006315 -0.000001771 16 1 -0.000004321 0.000009161 0.000000364 17 6 -0.011052074 -0.003735318 -0.014163588 18 1 0.000001728 0.000005728 0.000000566 19 1 -0.000006229 0.000003780 -0.000018529 ------------------------------------------------------------------- Cartesian Forces: Max 0.014197040 RMS 0.004501369 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049488832 RMS 0.010169208 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 --- -0.20460 0.00842 0.00948 0.01156 0.01228 Eigenvalues --- 0.01532 0.01818 0.02131 0.02254 0.02374 Eigenvalues --- 0.02765 0.02987 0.03181 0.03313 0.04990 Eigenvalues --- 0.05326 0.06889 0.07545 0.07827 0.09556 Eigenvalues --- 0.10188 0.10861 0.10955 0.11160 0.11301 Eigenvalues --- 0.11498 0.14669 0.14994 0.15115 0.16620 Eigenvalues --- 0.17811 0.21671 0.25841 0.26295 0.26411 Eigenvalues --- 0.26780 0.27396 0.27503 0.27923 0.28104 Eigenvalues --- 0.32185 0.40216 0.42000 0.44802 0.46809 Eigenvalues --- 0.50308 0.61894 0.62250 0.65674 0.69698 Eigenvalues --- 0.80519 Eigenvectors required to have negative eigenvalues: R15 R14 R7 D19 A20 1 -0.61221 0.30532 0.23210 0.22882 -0.21514 D25 R9 A24 D17 D28 1 -0.20449 0.17930 0.17293 0.17006 -0.16799 RFO step: Lambda0=1.620274360D-02 Lambda=-1.41598342D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.04560531 RMS(Int)= 0.00641314 Iteration 2 RMS(Cart)= 0.01007890 RMS(Int)= 0.00079859 Iteration 3 RMS(Cart)= 0.00001050 RMS(Int)= 0.00079857 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00079857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57084 0.00120 0.00000 -0.01099 -0.01100 2.55984 R2 2.71890 0.00214 0.00000 0.01557 0.01556 2.73446 R3 2.05990 0.00000 0.00000 0.00001 0.00001 2.05991 R4 2.74459 -0.00085 0.00000 0.01502 0.01502 2.75962 R5 2.05758 0.00000 0.00000 0.00099 0.00099 2.05856 R6 2.72168 -0.00911 0.00000 0.02512 0.02514 2.74682 R7 2.62600 0.00130 0.00000 -0.02344 -0.02344 2.60256 R8 2.73075 -0.00119 0.00000 0.02273 0.02274 2.75349 R9 2.64511 -0.00831 0.00000 -0.04660 -0.04660 2.59850 R10 2.57283 0.00098 0.00000 -0.01298 -0.01298 2.55985 R11 2.06010 0.00000 0.00000 0.00038 0.00038 2.06049 R12 2.05420 0.00000 0.00000 0.00080 0.00080 2.05500 R13 2.69726 0.00000 0.00000 -0.00278 -0.00278 2.69449 R14 2.80207 0.00151 0.00000 -0.05331 -0.05331 2.74876 R15 3.53838 -0.02941 0.00000 0.25846 0.25846 3.79684 R16 2.05301 0.00000 0.00000 -0.00536 -0.00536 2.04765 R17 2.05617 0.00000 0.00000 -0.00679 -0.00679 2.04938 R18 2.03976 0.00000 0.00000 0.00510 0.00510 2.04486 R19 2.03979 0.00000 0.00000 0.00440 0.00440 2.04420 A1 2.10705 0.00021 0.00000 0.00053 0.00050 2.10755 A2 2.11582 -0.00011 0.00000 0.00483 0.00485 2.12067 A3 2.06030 -0.00012 0.00000 -0.00537 -0.00535 2.05494 A4 2.11753 -0.00266 0.00000 0.00460 0.00459 2.12212 A5 2.11565 0.00135 0.00000 0.00236 0.00237 2.11802 A6 2.05000 0.00132 0.00000 -0.00696 -0.00696 2.04305 A7 2.05500 0.00185 0.00000 -0.00276 -0.00274 2.05226 A8 2.10239 0.00930 0.00000 -0.00431 -0.00432 2.09807 A9 2.11905 -0.01183 0.00000 0.00651 0.00650 2.12555 A10 2.07412 0.00382 0.00000 -0.01086 -0.01084 2.06328 A11 2.10003 -0.02229 0.00000 0.01069 0.01065 2.11068 A12 2.10116 0.01789 0.00000 -0.00099 -0.00101 2.10015 A13 2.11829 -0.00341 0.00000 0.00565 0.00565 2.12394 A14 2.05320 0.00169 0.00000 -0.00987 -0.00988 2.04333 A15 2.11159 0.00169 0.00000 0.00419 0.00419 2.11578 A16 2.09355 0.00001 0.00000 0.00265 0.00263 2.09617 A17 2.06643 -0.00001 0.00000 -0.00676 -0.00675 2.05968 A18 2.12317 0.00000 0.00000 0.00413 0.00414 2.12731 A19 2.25579 0.00001 0.00000 0.02337 0.02337 2.27916 A20 2.15574 -0.04949 0.00000 -0.00870 -0.00870 2.14705 A21 1.78084 -0.03805 0.00000 -0.05573 -0.05465 1.72620 A22 2.10925 0.00311 0.00000 0.01417 0.01169 2.12094 A23 2.12890 0.00236 0.00000 0.03174 0.02675 2.15565 A24 1.68825 0.02944 0.00000 0.01962 0.02008 1.70833 A25 1.54034 -0.00014 0.00000 -0.09556 -0.09452 1.44581 A26 1.99132 -0.00153 0.00000 0.00004 -0.00257 1.98874 A27 2.13894 0.00001 0.00000 0.00727 0.00708 2.14602 A28 2.11024 -0.00001 0.00000 0.00664 0.00645 2.11669 A29 1.96592 0.00000 0.00000 -0.00166 -0.00187 1.96405 D1 0.01907 0.00196 0.00000 0.00064 0.00063 0.01970 D2 -3.12627 0.00383 0.00000 0.00150 0.00150 -3.12476 D3 -3.12914 -0.00037 0.00000 -0.00032 -0.00034 -3.12948 D4 0.00871 0.00149 0.00000 0.00054 0.00054 0.00925 D5 0.00011 -0.00151 0.00000 -0.00327 -0.00329 -0.00318 D6 3.13283 -0.00187 0.00000 -0.00189 -0.00190 3.13093 D7 -3.13506 0.00075 0.00000 -0.00238 -0.00240 -3.13746 D8 -0.00235 0.00040 0.00000 -0.00100 -0.00100 -0.00335 D9 -0.00563 0.00111 0.00000 0.00550 0.00552 -0.00011 D10 -3.02445 0.00802 0.00000 0.01005 0.01006 -3.01439 D11 3.13958 -0.00069 0.00000 0.00465 0.00466 -3.13895 D12 0.12075 0.00622 0.00000 0.00920 0.00920 0.12996 D13 -0.02560 -0.00462 0.00000 -0.00857 -0.00853 -0.03413 D14 -3.03318 -0.00116 0.00000 0.00135 0.00139 -3.03179 D15 2.99198 -0.01001 0.00000 -0.01398 -0.01396 2.97802 D16 -0.01560 -0.00656 0.00000 -0.00406 -0.00404 -0.01964 D17 -2.72066 -0.00306 0.00000 -0.05974 -0.05978 -2.78043 D18 0.00419 -0.00304 0.00000 -0.02429 -0.02426 -0.02007 D19 0.54828 0.00306 0.00000 -0.05432 -0.05434 0.49394 D20 -3.01006 0.00308 0.00000 -0.01887 -0.01883 -3.02889 D21 0.04540 0.00514 0.00000 0.00634 0.00632 0.05172 D22 -3.11116 0.00334 0.00000 0.00399 0.00397 -3.10720 D23 3.05289 -0.00149 0.00000 -0.00267 -0.00261 3.05028 D24 -0.10367 -0.00329 0.00000 -0.00501 -0.00496 -0.10863 D25 1.06494 -0.02672 0.00000 -0.03809 -0.03846 1.02648 D26 2.90593 -0.01521 0.00000 -0.04637 -0.04680 2.85913 D27 -0.60240 -0.00254 0.00000 0.10496 0.10570 -0.49670 D28 -1.94055 -0.02206 0.00000 -0.02728 -0.02760 -1.96816 D29 -0.09957 -0.01055 0.00000 -0.03555 -0.03594 -0.13550 D30 2.67530 0.00212 0.00000 0.11578 0.11655 2.79185 D31 -0.03269 -0.00201 0.00000 -0.00050 -0.00051 -0.03320 D32 3.11807 -0.00164 0.00000 -0.00188 -0.00190 3.11617 D33 3.12436 -0.00015 0.00000 0.00204 0.00206 3.12643 D34 -0.00806 0.00022 0.00000 0.00066 0.00067 -0.00739 D35 1.69195 0.00000 0.00000 0.04351 0.04351 1.73546 D36 -0.67002 -0.00256 0.00000 0.00380 0.00131 -0.66871 D37 -2.82693 -0.00493 0.00000 -0.00201 -0.00204 -2.82897 D38 1.46556 -0.00394 0.00000 0.00862 0.01115 1.47671 Item Value Threshold Converged? Maximum Force 0.049489 0.000450 NO RMS Force 0.010169 0.000300 NO Maximum Displacement 0.183649 0.001800 NO RMS Displacement 0.047680 0.001200 NO Predicted change in Energy= 8.350678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584443 1.035507 -0.287799 2 6 0 1.518186 1.370654 0.477537 3 6 0 0.516772 0.382490 0.869015 4 6 0 0.702313 -0.983214 0.407234 5 6 0 1.845554 -1.271677 -0.448851 6 6 0 2.754873 -0.319272 -0.766725 7 1 0 3.337060 1.771841 -0.569946 8 1 0 1.372056 2.390849 0.830413 9 1 0 1.948453 -2.294862 -0.811335 10 1 0 3.621739 -0.536687 -1.386277 11 8 0 -1.721413 1.396745 -1.226884 12 16 0 -2.036102 0.375141 -0.283287 13 8 0 -1.795715 -1.058813 -0.325617 14 6 0 -0.260811 -1.940106 0.625325 15 1 0 -0.264324 -2.875354 0.078131 16 1 0 -0.946231 -1.919105 1.465481 17 6 0 -0.631024 0.778963 1.518708 18 1 0 -1.236306 0.103825 2.109255 19 1 0 -0.805638 1.817207 1.767153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354610 0.000000 3 C 2.457623 1.460326 0.000000 4 C 2.846176 2.492245 1.453552 0.000000 5 C 2.427960 2.819092 2.497739 1.457084 0.000000 6 C 1.447012 2.435864 2.859582 2.456013 1.354614 7 H 1.090058 2.136931 3.457590 3.935365 3.391497 8 H 2.134767 1.089345 2.183233 3.465824 3.908300 9 H 3.430733 3.909262 3.470086 2.181329 1.090362 10 H 2.180466 3.396570 3.946144 3.455303 2.138647 11 O 4.421851 3.660701 3.229702 3.769482 4.522064 12 S 4.667498 3.768668 2.800896 3.133826 4.219795 13 O 4.855244 4.186802 2.975248 2.604406 3.649567 14 C 4.217053 3.761357 2.461397 1.375069 2.457117 15 H 4.852238 4.622278 3.442260 2.150091 2.702050 16 H 4.926396 4.227517 2.791682 2.171054 3.446432 17 C 3.697095 2.460333 1.377217 2.473545 3.769595 18 H 4.605652 3.443049 2.165441 2.799424 4.234829 19 H 4.040610 2.694935 2.147983 3.459140 4.634727 6 7 8 9 10 6 C 0.000000 7 H 2.179545 0.000000 8 H 3.436246 2.491067 0.000000 9 H 2.134305 4.304017 4.998345 0.000000 10 H 1.087461 2.465104 4.306420 2.494319 0.000000 11 O 4.815973 5.114724 3.845811 5.221930 5.684438 12 S 4.865116 5.559119 4.113264 4.825394 5.836024 13 O 4.631344 5.866658 4.824039 3.972723 5.544946 14 C 3.695843 5.305836 4.633086 2.659077 4.592421 15 H 4.045106 5.914929 5.565659 2.454486 4.766061 16 H 4.608729 6.009378 4.934923 3.701929 5.559673 17 C 4.230085 4.592817 2.661627 4.640172 5.315625 18 H 4.937589 5.556624 3.697225 4.942290 6.019104 19 H 4.864393 4.756683 2.439036 5.580567 5.923395 11 12 13 14 15 11 O 0.000000 12 S 1.425861 0.000000 13 O 2.616786 1.454580 0.000000 14 C 4.086393 3.055749 2.009204 0.000000 15 H 4.698617 3.719615 2.409978 1.083569 0.000000 16 H 4.341037 3.083760 2.160963 1.084483 1.817733 17 C 3.018092 2.320453 2.852273 2.885918 3.945093 18 H 3.610650 2.537231 2.755589 2.707636 3.734397 19 H 3.159065 2.792472 3.692077 3.964594 5.016567 16 17 18 19 16 H 0.000000 17 C 2.716939 0.000000 18 H 2.142623 1.082092 0.000000 19 H 3.751106 1.081742 1.799497 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 -2.540057 -1.127307 -0.232588 2 6 0 -1.454761 -1.392137 0.533549 3 6 0 -0.488850 -0.352206 0.877224 4 6 0 -0.731271 0.986932 0.366582 5 6 0 -1.892502 1.198761 -0.487681 6 6 0 -2.767110 0.200853 -0.760112 7 1 0 -3.266127 -1.902099 -0.479055 8 1 0 -1.266076 -2.391898 0.922840 9 1 0 -2.038193 2.202802 -0.887137 10 1 0 -3.647300 0.361280 -1.378255 11 8 0 1.767901 -1.358478 -1.202551 12 16 0 2.051320 -0.290594 -0.301231 13 8 0 1.755242 1.130462 -0.394722 14 6 0 0.196025 1.987609 0.538574 15 1 0 0.158398 2.900932 -0.043274 16 1 0 0.889301 2.024700 1.371699 17 6 0 0.679249 -0.679521 1.529249 18 1 0 1.263254 0.040183 2.087718 19 1 0 0.896152 -1.700165 1.814565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6698496 0.8181524 0.6969189 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 341.9183720726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndTSfromfrozenSJ1815.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999615 0.023725 -0.002465 -0.014199 Ang= 3.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570270737757E-02 A.U. after 16 cycles NFock= 15 Conv=0.68D-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 0.000911073 -0.001119056 -0.001009775 2 6 -0.001532230 -0.000535598 0.001074161 3 6 0.004507643 -0.000422871 -0.000838813 4 6 0.003435314 0.003757452 -0.001688289 5 6 -0.001334157 -0.000754795 0.000917500 6 6 0.000580490 0.001681148 0.000141732 7 1 -0.000006696 -0.000000517 -0.000001399 8 1 0.000025966 0.000023679 0.000031465 9 1 -0.000030791 -0.000013495 0.000001560 10 1 -0.000012898 0.000018616 -0.000076473 11 8 0.000029840 0.000462937 -0.000766639 12 16 0.001695995 0.005740351 0.004419326 13 8 0.003693610 -0.007805465 0.001283856 14 6 -0.005440352 0.000060821 -0.001529923 15 1 -0.000111032 -0.000930930 0.000377613 16 1 -0.000848026 0.000303326 -0.000087469 17 6 -0.006668183 -0.000417635 -0.004275959 18 1 0.000575361 -0.000283565 0.001208422 19 1 0.000529074 0.000235599 0.000819105 ------------------------------------------------------------------- Cartesian Forces: Max 0.007805465 RMS 0.002275758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011170626 RMS 0.002402687 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 --- -0.19577 0.00840 0.00948 0.01162 0.01271 Eigenvalues --- 0.01499 0.01866 0.02240 0.02269 0.02375 Eigenvalues --- 0.02763 0.02969 0.03123 0.03312 0.04968 Eigenvalues --- 0.05339 0.06830 0.07596 0.07833 0.09564 Eigenvalues --- 0.10188 0.10865 0.10955 0.11162 0.11321 Eigenvalues --- 0.11582 0.14685 0.14992 0.15099 0.16620 Eigenvalues --- 0.17602 0.21682 0.25839 0.26295 0.26412 Eigenvalues --- 0.26780 0.27396 0.27501 0.27924 0.28104 Eigenvalues --- 0.32251 0.40215 0.42000 0.44810 0.46791 Eigenvalues --- 0.50365 0.61935 0.62375 0.65793 0.69693 Eigenvalues --- 0.80865 Eigenvectors required to have negative eigenvalues: R15 R14 D19 R7 D25 1 -0.60723 0.29489 0.23474 0.23089 -0.21710 A20 A24 D28 D17 R9 1 -0.20656 0.17644 -0.17587 0.17221 0.17154 RFO step: Lambda0=1.606559854D-03 Lambda=-1.31765635D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02067983 RMS(Int)= 0.00064916 Iteration 2 RMS(Cart)= 0.00079882 RMS(Int)= 0.00018803 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00018803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55984 0.00133 0.00000 -0.00025 -0.00025 2.55959 R2 2.73446 -0.00047 0.00000 0.00203 0.00203 2.73648 R3 2.05991 0.00000 0.00000 0.00014 0.00014 2.06006 R4 2.75962 -0.00131 0.00000 -0.00068 -0.00068 2.75894 R5 2.05856 0.00003 0.00000 0.00035 0.00035 2.05892 R6 2.74682 -0.00263 0.00000 0.00830 0.00830 2.75512 R7 2.60256 0.00344 0.00000 -0.00117 -0.00117 2.60139 R8 2.75349 -0.00119 0.00000 0.00439 0.00439 2.75788 R9 2.59850 0.00278 0.00000 -0.00989 -0.00989 2.58861 R10 2.55985 0.00131 0.00000 -0.00128 -0.00128 2.55857 R11 2.06049 0.00001 0.00000 0.00000 0.00000 2.06048 R12 2.05500 0.00003 0.00000 0.00058 0.00058 2.05559 R13 2.69449 0.00085 0.00000 0.00183 0.00183 2.69631 R14 2.74876 0.00594 0.00000 0.00024 0.00024 2.74899 R15 3.79684 -0.00718 0.00000 0.12593 0.12593 3.92277 R16 2.04765 0.00061 0.00000 -0.00166 -0.00166 2.04599 R17 2.04938 0.00047 0.00000 0.00034 0.00034 2.04971 R18 2.04486 0.00051 0.00000 0.00378 0.00378 2.04864 R19 2.04420 0.00033 0.00000 0.00225 0.00225 2.04645 A1 2.10755 -0.00007 0.00000 0.00086 0.00085 2.10840 A2 2.12067 0.00003 0.00000 0.00012 0.00012 2.12079 A3 2.05494 0.00003 0.00000 -0.00097 -0.00097 2.05398 A4 2.12212 -0.00071 0.00000 -0.00028 -0.00028 2.12184 A5 2.11802 0.00034 0.00000 0.00014 0.00014 2.11815 A6 2.04305 0.00037 0.00000 0.00015 0.00015 2.04320 A7 2.05226 0.00071 0.00000 0.00071 0.00071 2.05298 A8 2.09807 0.00250 0.00000 0.00398 0.00398 2.10204 A9 2.12555 -0.00334 0.00000 -0.00518 -0.00518 2.12037 A10 2.06328 0.00105 0.00000 -0.00216 -0.00217 2.06110 A11 2.11068 -0.00518 0.00000 0.00345 0.00344 2.11412 A12 2.10015 0.00402 0.00000 -0.00008 -0.00010 2.10005 A13 2.12394 -0.00092 0.00000 -0.00041 -0.00041 2.12353 A14 2.04333 0.00043 0.00000 -0.00154 -0.00154 2.04179 A15 2.11578 0.00049 0.00000 0.00200 0.00200 2.11778 A16 2.09617 -0.00009 0.00000 0.00152 0.00152 2.09769 A17 2.05968 0.00004 0.00000 -0.00161 -0.00161 2.05807 A18 2.12731 0.00006 0.00000 0.00008 0.00009 2.12740 A19 2.27916 -0.00043 0.00000 -0.00894 -0.00894 2.27021 A20 2.14705 -0.01117 0.00000 -0.02471 -0.02471 2.12233 A21 1.72620 -0.00750 0.00000 -0.01570 -0.01552 1.71067 A22 2.12094 0.00098 0.00000 0.01291 0.01239 2.13333 A23 2.15565 0.00000 0.00000 0.00612 0.00491 2.16056 A24 1.70833 0.00631 0.00000 0.01607 0.01614 1.72447 A25 1.44581 -0.00060 0.00000 -0.06346 -0.06340 1.38241 A26 1.98874 -0.00051 0.00000 -0.00662 -0.00710 1.98165 A27 2.14602 -0.00052 0.00000 -0.00467 -0.00477 2.14125 A28 2.11669 -0.00023 0.00000 -0.00101 -0.00112 2.11557 A29 1.96405 0.00015 0.00000 -0.00283 -0.00294 1.96111 D1 0.01970 0.00035 0.00000 -0.00408 -0.00408 0.01562 D2 -3.12476 0.00074 0.00000 -0.00232 -0.00232 -3.12708 D3 -3.12948 -0.00010 0.00000 -0.00271 -0.00271 -3.13219 D4 0.00925 0.00029 0.00000 -0.00095 -0.00095 0.00830 D5 -0.00318 -0.00027 0.00000 -0.00127 -0.00127 -0.00445 D6 3.13093 -0.00038 0.00000 -0.00168 -0.00168 3.12925 D7 -3.13746 0.00016 0.00000 -0.00260 -0.00260 -3.14006 D8 -0.00335 0.00005 0.00000 -0.00301 -0.00301 -0.00636 D9 -0.00011 0.00021 0.00000 0.00441 0.00441 0.00430 D10 -3.01439 0.00168 0.00000 0.00900 0.00900 -3.00538 D11 -3.13895 -0.00017 0.00000 0.00272 0.00272 -3.13623 D12 0.12996 0.00131 0.00000 0.00731 0.00731 0.13727 D13 -0.03413 -0.00085 0.00000 0.00038 0.00038 -0.03375 D14 -3.03179 -0.00032 0.00000 -0.00911 -0.00911 -3.04090 D15 2.97802 -0.00189 0.00000 -0.00356 -0.00355 2.97447 D16 -0.01964 -0.00136 0.00000 -0.01305 -0.01305 -0.03269 D17 -2.78043 0.00047 0.00000 -0.00316 -0.00318 -2.78361 D18 -0.02007 -0.00144 0.00000 -0.03143 -0.03141 -0.05148 D19 0.49394 0.00168 0.00000 0.00115 0.00113 0.49507 D20 -3.02889 -0.00023 0.00000 -0.02712 -0.02710 -3.05599 D21 0.05172 0.00093 0.00000 -0.00569 -0.00568 0.04603 D22 -3.10720 0.00065 0.00000 -0.00206 -0.00206 -3.10925 D23 3.05028 -0.00038 0.00000 0.00404 0.00403 3.05431 D24 -0.10863 -0.00066 0.00000 0.00767 0.00766 -0.10097 D25 1.02648 -0.00561 0.00000 0.00851 0.00851 1.03499 D26 2.85913 -0.00268 0.00000 0.02167 0.02162 2.88075 D27 -0.49670 0.00003 0.00000 0.09456 0.09464 -0.40207 D28 -1.96816 -0.00480 0.00000 -0.00102 -0.00103 -1.96918 D29 -0.13550 -0.00187 0.00000 0.01214 0.01208 -0.12342 D30 2.79185 0.00083 0.00000 0.08504 0.08509 2.87694 D31 -0.03320 -0.00035 0.00000 0.00615 0.00614 -0.02706 D32 3.11617 -0.00024 0.00000 0.00658 0.00658 3.12275 D33 3.12643 -0.00007 0.00000 0.00240 0.00240 3.12882 D34 -0.00739 0.00005 0.00000 0.00283 0.00283 -0.00456 D35 1.73546 0.00051 0.00000 0.03213 0.03213 1.76759 D36 -0.66871 -0.00060 0.00000 -0.01681 -0.01748 -0.68619 D37 -2.82897 -0.00137 0.00000 -0.03060 -0.03066 -2.85964 D38 1.47671 -0.00030 0.00000 -0.01653 -0.01581 1.46090 Item Value Threshold Converged? Maximum Force 0.011171 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.075460 0.001800 NO RMS Displacement 0.020669 0.001200 NO Predicted change in Energy= 1.262413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.580771 1.036638 -0.293687 2 6 0 1.516850 1.370140 0.475374 3 6 0 0.519110 0.380290 0.870615 4 6 0 0.708438 -0.990720 0.412260 5 6 0 1.854719 -1.276797 -0.444520 6 6 0 2.755688 -0.319819 -0.769476 7 1 0 3.329815 1.774708 -0.581050 8 1 0 1.369179 2.390682 0.827181 9 1 0 1.961667 -2.301275 -0.802144 10 1 0 3.620675 -0.533071 -1.393627 11 8 0 -1.726222 1.421147 -1.222446 12 16 0 -2.038847 0.395517 -0.281072 13 8 0 -1.819324 -1.040704 -0.353499 14 6 0 -0.240987 -1.951339 0.640845 15 1 0 -0.240691 -2.899453 0.118063 16 1 0 -0.976673 -1.895264 1.435902 17 6 0 -0.633183 0.770398 1.514866 18 1 0 -1.234165 0.087396 2.104433 19 1 0 -0.802936 1.805656 1.783512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354476 0.000000 3 C 2.456998 1.459968 0.000000 4 C 2.848538 2.496232 1.457945 0.000000 5 C 2.429379 2.822523 2.501873 1.459408 0.000000 6 C 1.448084 2.437279 2.860477 2.457202 1.353938 7 H 1.090134 2.136948 3.457137 3.937750 3.392084 8 H 2.134885 1.089533 2.183159 3.470248 3.911953 9 H 3.432707 3.912697 3.474173 2.182410 1.090361 10 H 2.180654 3.397271 3.947242 3.457136 2.138348 11 O 4.422739 3.660971 3.241265 3.796964 4.550517 12 S 4.663911 3.763653 2.805309 3.154353 4.240661 13 O 4.866185 4.198721 2.997657 2.641679 3.682745 14 C 4.214697 3.761595 2.463135 1.369835 2.454589 15 H 4.860349 4.630988 3.449687 2.151896 2.709290 16 H 4.923711 4.219376 2.781197 2.169249 3.454745 17 C 3.697465 2.462291 1.376598 2.473303 3.770922 18 H 4.604973 3.444902 2.163808 2.792757 4.230767 19 H 4.044208 2.698575 2.147756 3.461836 4.639911 6 7 8 9 10 6 C 0.000000 7 H 2.179947 0.000000 8 H 3.437810 2.491311 0.000000 9 H 2.134878 4.305153 5.002020 0.000000 10 H 1.087770 2.463884 4.306919 2.495737 0.000000 11 O 4.829457 5.108807 3.836987 5.256767 5.695399 12 S 4.872147 5.551099 4.101653 4.852661 5.842110 13 O 4.650101 5.872985 4.830628 4.010762 5.561757 14 C 3.692008 5.303497 4.634707 2.656381 4.589444 15 H 4.052224 5.923264 5.574950 2.460686 4.774423 16 H 4.612617 6.006882 4.923708 3.715849 5.567532 17 C 4.229803 4.594220 2.666024 4.640793 5.315418 18 H 4.933974 5.557765 3.703229 4.936323 6.015885 19 H 4.868182 4.761486 2.444363 5.585296 5.927241 11 12 13 14 15 11 O 0.000000 12 S 1.426827 0.000000 13 O 2.612364 1.454705 0.000000 14 C 4.129338 3.096767 2.075843 0.000000 15 H 4.761444 3.774852 2.483828 1.082692 0.000000 16 H 4.315926 3.053506 2.154598 1.084662 1.812944 17 C 3.018457 2.311238 2.859687 2.885408 3.946254 18 H 3.617890 2.536353 2.767029 2.699061 3.722087 19 H 3.167978 2.788992 3.701571 3.966924 5.022738 16 17 18 19 16 H 0.000000 17 C 2.688862 0.000000 18 H 2.108122 1.084094 0.000000 19 H 3.721267 1.082934 1.800379 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 -2.526018 -1.150965 -0.229661 2 6 0 -1.441451 -1.395883 0.543860 3 6 0 -0.490003 -0.341468 0.882181 4 6 0 -0.749067 0.995461 0.361498 5 6 0 -1.914248 1.184921 -0.496598 6 6 0 -2.770112 0.171307 -0.767212 7 1 0 -3.240485 -1.937072 -0.474541 8 1 0 -1.241800 -2.390226 0.941984 9 1 0 -2.073460 2.184873 -0.901116 10 1 0 -3.649067 0.312723 -1.392258 11 8 0 1.787503 -1.371543 -1.181240 12 16 0 2.057005 -0.288398 -0.292421 13 8 0 1.767500 1.130515 -0.430408 14 6 0 0.154298 2.010450 0.535209 15 1 0 0.104082 2.931483 -0.031712 16 1 0 0.897756 2.027766 1.324806 17 6 0 0.684644 -0.644552 1.532847 18 1 0 1.256157 0.093878 2.083625 19 1 0 0.906444 -1.656473 1.848386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6612918 0.8146189 0.6930095 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 341.4235492805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndTSfromfrozenSJ1815.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006216 0.000664 -0.003713 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.545366530429E-02 A.U. after 15 cycles NFock= 14 Conv=0.96D-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 0.000239886 -0.000392505 -0.000249224 2 6 -0.000398248 -0.000243093 0.000348042 3 6 0.000597783 -0.000253326 -0.000485828 4 6 0.002015589 0.001290641 -0.001190446 5 6 -0.000367248 -0.000136431 0.000720010 6 6 0.000152757 0.000592446 0.000027654 7 1 -0.000014578 0.000004525 0.000002934 8 1 -0.000000198 -0.000005267 -0.000011439 9 1 0.000008331 0.000014585 -0.000016591 10 1 -0.000029615 -0.000003988 -0.000022668 11 8 -0.000002514 0.000083950 -0.000063420 12 16 0.000503512 0.001157341 0.000901471 13 8 0.001258358 -0.001506803 0.000630793 14 6 -0.003419761 0.000588191 -0.000861796 15 1 0.000436495 -0.000642275 0.000246449 16 1 0.000094943 -0.000276962 0.000448262 17 6 -0.001314751 -0.000265425 -0.000502549 18 1 0.000221800 0.000046490 0.000163553 19 1 0.000017459 -0.000052093 -0.000085207 ------------------------------------------------------------------- Cartesian Forces: Max 0.003419761 RMS 0.000749354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002759970 RMS 0.000712842 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 --- -0.17197 0.00839 0.00950 0.01168 0.01203 Eigenvalues --- 0.01373 0.01840 0.02226 0.02285 0.02366 Eigenvalues --- 0.02750 0.02873 0.03055 0.03322 0.04952 Eigenvalues --- 0.05278 0.06776 0.07560 0.07829 0.09564 Eigenvalues --- 0.10188 0.10863 0.10955 0.11161 0.11319 Eigenvalues --- 0.11558 0.14688 0.14981 0.15067 0.16594 Eigenvalues --- 0.17274 0.21667 0.25837 0.26295 0.26411 Eigenvalues --- 0.26780 0.27395 0.27498 0.27924 0.28104 Eigenvalues --- 0.32253 0.40209 0.42002 0.44805 0.46753 Eigenvalues --- 0.50372 0.61934 0.62360 0.65755 0.69685 Eigenvalues --- 0.80779 Eigenvectors required to have negative eigenvalues: R15 R14 D19 R7 D25 1 -0.57761 0.30189 0.25574 0.23775 -0.22067 A20 D17 D28 A24 R9 1 -0.21075 0.18627 -0.17947 0.17922 0.16721 RFO step: Lambda0=1.496467340D-04 Lambda=-8.91792486D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00703536 RMS(Int)= 0.00003262 Iteration 2 RMS(Cart)= 0.00003463 RMS(Int)= 0.00001109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55959 0.00029 0.00000 -0.00085 -0.00085 2.55874 R2 2.73648 -0.00024 0.00000 0.00083 0.00083 2.73731 R3 2.06006 -0.00001 0.00000 -0.00005 -0.00005 2.06001 R4 2.75894 -0.00045 0.00000 0.00144 0.00144 2.76038 R5 2.05892 -0.00001 0.00000 0.00004 0.00004 2.05895 R6 2.75512 -0.00102 0.00000 0.00308 0.00308 2.75819 R7 2.60139 0.00062 0.00000 -0.00461 -0.00461 2.59679 R8 2.75788 -0.00059 0.00000 -0.00005 -0.00005 2.75783 R9 2.58861 0.00142 0.00000 -0.00084 -0.00084 2.58777 R10 2.55857 0.00037 0.00000 -0.00050 -0.00050 2.55808 R11 2.06048 -0.00001 0.00000 -0.00001 -0.00001 2.06048 R12 2.05559 -0.00001 0.00000 -0.00006 -0.00006 2.05553 R13 2.69631 0.00010 0.00000 -0.00202 -0.00202 2.69429 R14 2.74899 0.00119 0.00000 -0.00523 -0.00523 2.74377 R15 3.92277 -0.00216 0.00000 0.01879 0.01879 3.94156 R16 2.04599 0.00044 0.00000 0.00113 0.00113 2.04712 R17 2.04971 0.00025 0.00000 0.00034 0.00034 2.05006 R18 2.04864 -0.00006 0.00000 -0.00092 -0.00092 2.04773 R19 2.04645 -0.00007 0.00000 -0.00062 -0.00062 2.04583 A1 2.10840 -0.00004 0.00000 0.00025 0.00025 2.10865 A2 2.12079 0.00001 0.00000 0.00010 0.00010 2.12089 A3 2.05398 0.00003 0.00000 -0.00034 -0.00034 2.05363 A4 2.12184 -0.00019 0.00000 0.00072 0.00072 2.12256 A5 2.11815 0.00009 0.00000 -0.00005 -0.00005 2.11811 A6 2.04320 0.00010 0.00000 -0.00067 -0.00067 2.04252 A7 2.05298 0.00016 0.00000 -0.00155 -0.00156 2.05142 A8 2.10204 0.00070 0.00000 0.00001 0.00000 2.10204 A9 2.12037 -0.00089 0.00000 0.00237 0.00236 2.12273 A10 2.06110 0.00040 0.00000 0.00056 0.00055 2.06165 A11 2.11412 -0.00205 0.00000 -0.00201 -0.00202 2.11210 A12 2.10005 0.00163 0.00000 0.00226 0.00226 2.10231 A13 2.12353 -0.00028 0.00000 0.00013 0.00013 2.12366 A14 2.04179 0.00016 0.00000 -0.00018 -0.00018 2.04161 A15 2.11778 0.00012 0.00000 0.00007 0.00007 2.11785 A16 2.09769 -0.00006 0.00000 0.00015 0.00015 2.09783 A17 2.05807 0.00004 0.00000 -0.00022 -0.00022 2.05785 A18 2.12740 0.00001 0.00000 0.00008 0.00008 2.12747 A19 2.27021 0.00005 0.00000 0.00753 0.00753 2.27774 A20 2.12233 -0.00276 0.00000 0.00001 0.00001 2.12234 A21 1.71067 -0.00241 0.00000 -0.00118 -0.00118 1.70949 A22 2.13333 0.00008 0.00000 0.00047 0.00046 2.13380 A23 2.16056 0.00002 0.00000 0.00214 0.00213 2.16269 A24 1.72447 0.00226 0.00000 0.01128 0.01127 1.73574 A25 1.38241 0.00030 0.00000 -0.00527 -0.00526 1.37715 A26 1.98165 -0.00009 0.00000 -0.00326 -0.00325 1.97840 A27 2.14125 -0.00010 0.00000 0.00242 0.00237 2.14361 A28 2.11557 -0.00002 0.00000 0.00215 0.00209 2.11766 A29 1.96111 0.00005 0.00000 0.00182 0.00177 1.96287 D1 0.01562 0.00008 0.00000 -0.00074 -0.00074 0.01488 D2 -3.12708 0.00017 0.00000 -0.00149 -0.00148 -3.12857 D3 -3.13219 -0.00002 0.00000 0.00009 0.00009 -3.13210 D4 0.00830 0.00006 0.00000 -0.00066 -0.00066 0.00764 D5 -0.00445 -0.00006 0.00000 0.00144 0.00144 -0.00301 D6 3.12925 -0.00010 0.00000 0.00208 0.00208 3.13134 D7 -3.14006 0.00004 0.00000 0.00064 0.00064 -3.13942 D8 -0.00636 0.00000 0.00000 0.00129 0.00129 -0.00507 D9 0.00430 0.00002 0.00000 -0.00373 -0.00373 0.00057 D10 -3.00538 0.00035 0.00000 -0.01087 -0.01086 -3.01625 D11 -3.13623 -0.00005 0.00000 -0.00301 -0.00302 -3.13925 D12 0.13727 0.00027 0.00000 -0.01015 -0.01015 0.12712 D13 -0.03375 -0.00016 0.00000 0.00731 0.00731 -0.02644 D14 -3.04090 -0.00009 0.00000 0.00031 0.00032 -3.04058 D15 2.97447 -0.00036 0.00000 0.01434 0.01434 2.98880 D16 -0.03269 -0.00029 0.00000 0.00734 0.00735 -0.02534 D17 -2.78361 0.00011 0.00000 -0.01289 -0.01290 -2.79650 D18 -0.05148 -0.00008 0.00000 0.00671 0.00672 -0.04476 D19 0.49507 0.00036 0.00000 -0.02000 -0.02001 0.47505 D20 -3.05599 0.00017 0.00000 -0.00040 -0.00040 -3.05639 D21 0.04603 0.00019 0.00000 -0.00690 -0.00690 0.03913 D22 -3.10925 0.00017 0.00000 -0.00501 -0.00502 -3.11427 D23 3.05431 -0.00018 0.00000 -0.00030 -0.00029 3.05402 D24 -0.10097 -0.00020 0.00000 0.00159 0.00159 -0.09938 D25 1.03499 -0.00158 0.00000 0.00323 0.00323 1.03822 D26 2.88075 -0.00046 0.00000 0.01638 0.01638 2.89713 D27 -0.40207 -0.00036 0.00000 0.01023 0.01023 -0.39183 D28 -1.96918 -0.00140 0.00000 -0.00378 -0.00379 -1.97297 D29 -0.12342 -0.00028 0.00000 0.00937 0.00937 -0.11405 D30 2.87694 -0.00018 0.00000 0.00322 0.00322 2.88017 D31 -0.02706 -0.00007 0.00000 0.00250 0.00250 -0.02456 D32 3.12275 -0.00003 0.00000 0.00183 0.00183 3.12458 D33 3.12882 -0.00005 0.00000 0.00053 0.00054 3.12936 D34 -0.00456 -0.00001 0.00000 -0.00014 -0.00013 -0.00469 D35 1.76759 0.00004 0.00000 0.00452 0.00452 1.77211 D36 -0.68619 -0.00029 0.00000 -0.00371 -0.00371 -0.68990 D37 -2.85964 -0.00032 0.00000 -0.00700 -0.00702 -2.86665 D38 1.46090 0.00007 0.00000 -0.00160 -0.00158 1.45932 Item Value Threshold Converged? Maximum Force 0.002760 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.025304 0.001800 NO RMS Displacement 0.007034 0.001200 NO Predicted change in Energy= 3.021935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.580256 1.036823 -0.295487 2 6 0 1.516010 1.370344 0.472325 3 6 0 0.518371 0.380207 0.869907 4 6 0 0.708305 -0.991672 0.409226 5 6 0 1.858093 -1.278343 -0.442593 6 6 0 2.757909 -0.320848 -0.768125 7 1 0 3.328522 1.775184 -0.584030 8 1 0 1.367317 2.391269 0.822645 9 1 0 1.967404 -2.303546 -0.797401 10 1 0 3.624538 -0.534142 -1.389925 11 8 0 -1.739612 1.430277 -1.222926 12 16 0 -2.045124 0.397514 -0.288666 13 8 0 -1.825218 -1.035799 -0.362009 14 6 0 -0.241154 -1.951183 0.639646 15 1 0 -0.234691 -2.905732 0.127487 16 1 0 -0.981828 -1.892275 1.430100 17 6 0 -0.626347 0.768910 1.523246 18 1 0 -1.232319 0.083867 2.104386 19 1 0 -0.796548 1.803276 1.793723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354028 0.000000 3 C 2.457775 1.460728 0.000000 4 C 2.848792 2.497096 1.459574 0.000000 5 C 2.429640 2.823055 2.503659 1.459380 0.000000 6 C 1.448522 2.437449 2.861846 2.457039 1.353675 7 H 1.090109 2.136582 3.457867 3.937968 3.392078 8 H 2.134471 1.089552 2.183418 3.471240 3.912512 9 H 3.433012 3.913238 3.475938 2.182268 1.090357 10 H 2.180883 3.397195 3.948564 3.456978 2.138130 11 O 4.435787 3.671040 3.252858 3.810782 4.570452 12 S 4.669358 3.769241 2.813200 3.162003 4.250565 13 O 4.869125 4.201123 3.002515 2.648676 3.692168 14 C 4.214619 3.761405 2.462779 1.369389 2.455768 15 H 4.862774 4.633432 3.451911 2.152265 2.711666 16 H 4.923993 4.219148 2.780034 2.170212 3.456740 17 C 3.696196 2.460863 1.374161 2.474264 3.772030 18 H 4.604698 3.445571 2.162561 2.792199 4.230056 19 H 4.044138 2.698416 2.146526 3.463113 4.641617 6 7 8 9 10 6 C 0.000000 7 H 2.180101 0.000000 8 H 3.438005 2.490908 0.000000 9 H 2.134677 4.305138 5.002594 0.000000 10 H 1.087739 2.463753 4.306802 2.495590 0.000000 11 O 4.847781 5.119876 3.841989 5.278681 5.714975 12 S 4.880067 5.555294 4.105463 4.863632 5.850284 13 O 4.656301 5.874687 4.831199 4.022527 5.568493 14 C 3.692451 5.303375 4.634389 2.658382 4.590288 15 H 4.054553 5.925683 5.577446 2.463182 4.777094 16 H 4.613807 6.007171 4.923032 3.718720 5.569172 17 C 4.229792 4.592841 2.664130 4.642513 5.315499 18 H 4.933258 5.557824 3.704737 4.935417 6.015082 19 H 4.869203 4.761376 2.443571 5.587427 5.928334 11 12 13 14 15 11 O 0.000000 12 S 1.425756 0.000000 13 O 2.613434 1.451938 0.000000 14 C 4.141114 3.103619 2.085785 0.000000 15 H 4.784285 3.789761 2.503204 1.083288 0.000000 16 H 4.318812 3.054160 2.157896 1.084844 1.811660 17 C 3.036153 2.331070 2.872012 2.885833 3.950257 18 H 3.625076 2.546708 2.772776 2.696164 3.720363 19 H 3.182557 2.805610 3.710214 3.966903 5.026608 16 17 18 19 16 H 0.000000 17 C 2.686438 0.000000 18 H 2.102985 1.083610 0.000000 19 H 3.718017 1.082608 1.800771 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 -2.523864 -1.157311 -0.233844 2 6 0 -1.440147 -1.398149 0.541362 3 6 0 -0.492507 -0.340221 0.882673 4 6 0 -0.754666 0.995931 0.357005 5 6 0 -1.921834 1.181558 -0.499181 6 6 0 -2.773091 0.164704 -0.770853 7 1 0 -3.234800 -1.946055 -0.480402 8 1 0 -1.237678 -2.391745 0.939981 9 1 0 -2.085213 2.181202 -0.902785 10 1 0 -3.652577 0.302840 -1.395832 11 8 0 1.805814 -1.375657 -1.173215 12 16 0 2.062727 -0.284039 -0.292791 13 8 0 1.769417 1.130899 -0.434369 14 6 0 0.145593 2.012647 0.533213 15 1 0 0.087758 2.939313 -0.024871 16 1 0 0.892229 2.030391 1.320045 17 6 0 0.673830 -0.637634 1.545638 18 1 0 1.246841 0.105064 2.088102 19 1 0 0.898069 -1.647466 1.865006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577819 0.8113046 0.6906683 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 341.1647768218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndTSfromfrozenSJ1815.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001154 0.001037 -0.001207 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540591534406E-02 A.U. after 15 cycles NFock= 14 Conv=0.24D-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 0.000156890 -0.000177130 -0.000133023 2 6 -0.000242270 -0.000036908 0.000162831 3 6 0.000762620 -0.000171591 -0.000402137 4 6 0.000332133 0.000226262 -0.000294161 5 6 -0.000197913 -0.000057755 0.000204872 6 6 0.000058718 0.000264560 0.000029050 7 1 -0.000004780 -0.000001050 -0.000005178 8 1 -0.000003551 0.000006919 -0.000009315 9 1 -0.000000635 -0.000000707 0.000002847 10 1 -0.000000781 0.000002198 -0.000012053 11 8 -0.000010085 0.000009398 -0.000018998 12 16 0.000318949 0.000994960 0.000702966 13 8 0.000367928 -0.000919218 0.000026334 14 6 -0.000869025 0.000031264 -0.000059021 15 1 0.000230589 -0.000086848 0.000067435 16 1 0.000055299 0.000030602 0.000027898 17 6 -0.000942442 -0.000113705 -0.000262012 18 1 0.000032441 0.000031412 0.000020141 19 1 -0.000044087 -0.000032660 -0.000048477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994960 RMS 0.000316640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002018526 RMS 0.000456482 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 --- -0.11283 -0.00672 0.00844 0.00961 0.01177 Eigenvalues --- 0.01388 0.01887 0.02154 0.02316 0.02394 Eigenvalues --- 0.02513 0.02769 0.03033 0.03314 0.04950 Eigenvalues --- 0.05136 0.06725 0.07516 0.07797 0.09570 Eigenvalues --- 0.10174 0.10860 0.10955 0.11160 0.11318 Eigenvalues --- 0.11550 0.14637 0.14860 0.15016 0.16291 Eigenvalues --- 0.16792 0.21635 0.25837 0.26295 0.26410 Eigenvalues --- 0.26778 0.27388 0.27497 0.27914 0.28103 Eigenvalues --- 0.32190 0.40220 0.41983 0.44790 0.46640 Eigenvalues --- 0.50355 0.61943 0.62386 0.65724 0.69684 Eigenvalues --- 0.80817 Eigenvectors required to have negative eigenvalues: R15 R14 A24 R7 D28 1 -0.58559 0.29921 0.24847 0.23242 -0.21278 D19 D25 A20 R9 D17 1 0.20704 -0.20542 -0.20391 0.17462 0.17020 RFO step: Lambda0=7.340063079D-05 Lambda=-6.74728235D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.09418997 RMS(Int)= 0.00415117 Iteration 2 RMS(Cart)= 0.00533412 RMS(Int)= 0.00111349 Iteration 3 RMS(Cart)= 0.00002812 RMS(Int)= 0.00111339 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00111339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00019 0.00000 0.00342 0.00346 2.56221 R2 2.73731 -0.00006 0.00000 -0.00229 -0.00221 2.73510 R3 2.06001 0.00000 0.00000 0.00023 0.00023 2.06024 R4 2.76038 -0.00020 0.00000 -0.00788 -0.00792 2.75246 R5 2.05895 0.00000 0.00000 0.00106 0.00106 2.06002 R6 2.75819 -0.00058 0.00000 0.00480 0.00472 2.76291 R7 2.59679 0.00062 0.00000 0.01268 0.01268 2.60947 R8 2.75783 -0.00024 0.00000 -0.00159 -0.00163 2.75620 R9 2.58777 0.00002 0.00000 -0.00679 -0.00679 2.58098 R10 2.55808 0.00021 0.00000 0.00174 0.00179 2.55986 R11 2.06048 0.00000 0.00000 -0.00001 -0.00001 2.06046 R12 2.05553 0.00001 0.00000 0.00128 0.00128 2.05681 R13 2.69429 0.00002 0.00000 0.00616 0.00616 2.70044 R14 2.74377 0.00098 0.00000 0.01481 0.01481 2.75858 R15 3.94156 -0.00082 0.00000 0.21715 0.21715 4.15871 R16 2.04712 0.00005 0.00000 -0.00394 -0.00394 2.04318 R17 2.05006 -0.00002 0.00000 0.00028 0.00028 2.05034 R18 2.04773 -0.00003 0.00000 0.00457 0.00457 2.05230 R19 2.04583 -0.00004 0.00000 0.00121 0.00121 2.04705 A1 2.10865 -0.00003 0.00000 0.00024 0.00008 2.10872 A2 2.12089 0.00002 0.00000 -0.00079 -0.00071 2.12019 A3 2.05363 0.00002 0.00000 0.00053 0.00061 2.05425 A4 2.12256 -0.00017 0.00000 -0.00225 -0.00255 2.12000 A5 2.11811 0.00008 0.00000 -0.00099 -0.00085 2.11725 A6 2.04252 0.00009 0.00000 0.00325 0.00339 2.04591 A7 2.05142 0.00020 0.00000 0.00379 0.00329 2.05470 A8 2.10204 0.00046 0.00000 0.00489 0.00503 2.10707 A9 2.12273 -0.00069 0.00000 -0.00636 -0.00620 2.11653 A10 2.06165 0.00014 0.00000 -0.00023 -0.00120 2.06045 A11 2.11210 -0.00105 0.00000 -0.00689 -0.00725 2.10484 A12 2.10231 0.00088 0.00000 0.01393 0.01363 2.11593 A13 2.12366 -0.00015 0.00000 -0.00237 -0.00267 2.12099 A14 2.04161 0.00007 0.00000 0.00042 0.00053 2.04214 A15 2.11785 0.00008 0.00000 0.00210 0.00221 2.12005 A16 2.09783 0.00000 0.00000 0.00272 0.00257 2.10040 A17 2.05785 0.00000 0.00000 -0.00092 -0.00085 2.05701 A18 2.12747 0.00000 0.00000 -0.00180 -0.00172 2.12576 A19 2.27774 0.00000 0.00000 -0.00737 -0.00737 2.27037 A20 2.12234 -0.00202 0.00000 -0.05025 -0.05025 2.07209 A21 1.70949 -0.00167 0.00000 -0.05282 -0.05182 1.65767 A22 2.13380 -0.00001 0.00000 0.01132 0.01100 2.14480 A23 2.16269 0.00000 0.00000 0.00755 0.00328 2.16597 A24 1.73574 0.00149 0.00000 0.13385 0.13292 1.86866 A25 1.37715 0.00003 0.00000 -0.12902 -0.12827 1.24888 A26 1.97840 0.00006 0.00000 -0.01210 -0.00895 1.96944 A27 2.14361 -0.00001 0.00000 -0.00774 -0.00774 2.13588 A28 2.11766 0.00004 0.00000 0.00041 0.00041 2.11807 A29 1.96287 -0.00002 0.00000 0.00754 0.00754 1.97042 D1 0.01488 0.00008 0.00000 0.00019 0.00011 0.01499 D2 -3.12857 0.00016 0.00000 0.00881 0.00881 -3.11976 D3 -3.13210 -0.00002 0.00000 -0.00308 -0.00313 -3.13523 D4 0.00764 0.00006 0.00000 0.00554 0.00557 0.01320 D5 -0.00301 -0.00006 0.00000 0.01524 0.01519 0.01218 D6 3.13134 -0.00008 0.00000 0.01549 0.01556 -3.13629 D7 -3.13942 0.00004 0.00000 0.01839 0.01831 -3.12110 D8 -0.00507 0.00002 0.00000 0.01865 0.01869 0.01362 D9 0.00057 0.00002 0.00000 -0.04669 -0.04657 -0.04601 D10 -3.01625 0.00033 0.00000 -0.06676 -0.06666 -3.08291 D11 -3.13925 -0.00005 0.00000 -0.05495 -0.05493 3.08901 D12 0.12712 0.00026 0.00000 -0.07502 -0.07502 0.05211 D13 -0.02644 -0.00016 0.00000 0.07645 0.07647 0.05003 D14 -3.04058 -0.00003 0.00000 0.01485 0.01530 -3.02528 D15 2.98880 -0.00038 0.00000 0.09763 0.09753 3.08633 D16 -0.02534 -0.00025 0.00000 0.03603 0.03636 0.01102 D17 -2.79650 -0.00009 0.00000 -0.03449 -0.03457 -2.83107 D18 -0.04476 -0.00007 0.00000 -0.03220 -0.03227 -0.07703 D19 0.47505 0.00016 0.00000 -0.05617 -0.05610 0.41896 D20 -3.05639 0.00018 0.00000 -0.05387 -0.05380 -3.11019 D21 0.03913 0.00019 0.00000 -0.06461 -0.06452 -0.02539 D22 -3.11427 0.00013 0.00000 -0.05083 -0.05083 3.11808 D23 3.05402 -0.00009 0.00000 -0.00495 -0.00454 3.04948 D24 -0.09938 -0.00015 0.00000 0.00883 0.00915 -0.09023 D25 1.03822 -0.00119 0.00000 -0.02209 -0.02196 1.01625 D26 2.89713 -0.00054 0.00000 0.10915 0.10922 3.00635 D27 -0.39183 -0.00012 0.00000 0.16797 0.16784 -0.22399 D28 -1.97297 -0.00100 0.00000 -0.08404 -0.08396 -2.05693 D29 -0.11405 -0.00035 0.00000 0.04719 0.04722 -0.06683 D30 2.88017 0.00007 0.00000 0.10601 0.10584 2.98601 D31 -0.02456 -0.00008 0.00000 0.01813 0.01827 -0.00629 D32 3.12458 -0.00005 0.00000 0.01786 0.01788 -3.14073 D33 3.12936 -0.00002 0.00000 0.00377 0.00398 3.13334 D34 -0.00469 0.00001 0.00000 0.00350 0.00359 -0.00111 D35 1.77211 0.00003 0.00000 0.10667 0.10667 1.87878 D36 -0.68990 -0.00029 0.00000 -0.08631 -0.09011 -0.78001 D37 -2.86665 -0.00020 0.00000 -0.12059 -0.12377 -2.99042 D38 1.45932 -0.00005 0.00000 -0.07604 -0.06906 1.39026 Item Value Threshold Converged? Maximum Force 0.002019 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.328562 0.001800 NO RMS Displacement 0.094726 0.001200 NO Predicted change in Energy=-9.982908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.558286 1.032245 -0.335705 2 6 0 1.469449 1.364674 0.400696 3 6 0 0.503447 0.360736 0.825494 4 6 0 0.713668 -1.016312 0.381433 5 6 0 1.907815 -1.309370 -0.403044 6 6 0 2.788518 -0.337625 -0.742260 7 1 0 3.284537 1.782670 -0.648797 8 1 0 1.277630 2.396878 0.694140 9 1 0 2.059170 -2.345796 -0.705992 10 1 0 3.680583 -0.551176 -1.328152 11 8 0 -1.751383 1.604145 -1.059287 12 16 0 -2.027026 0.497007 -0.198853 13 8 0 -1.850642 -0.934581 -0.423342 14 6 0 -0.224084 -1.977724 0.629853 15 1 0 -0.166387 -2.974947 0.216068 16 1 0 -1.054462 -1.854345 1.317206 17 6 0 -0.635571 0.725213 1.515857 18 1 0 -1.223447 0.011767 2.085816 19 1 0 -0.806217 1.750672 1.820399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355861 0.000000 3 C 2.453910 1.456539 0.000000 4 C 2.848419 2.498133 1.462069 0.000000 5 C 2.431216 2.826424 2.504159 1.458518 0.000000 6 C 1.447355 2.438054 2.857816 2.455261 1.354620 7 H 1.090231 2.137920 3.453968 3.937644 3.393592 8 H 2.136091 1.090115 2.182312 3.473572 3.916276 9 H 3.434733 3.916646 3.477218 2.181834 1.090351 10 H 2.179846 3.398310 3.945120 3.455665 2.138549 11 O 4.407254 3.544385 3.191038 3.875429 4.723236 12 S 4.618473 3.652074 2.733340 3.184065 4.334474 13 O 4.828533 4.121725 2.962967 2.688871 3.777152 14 C 4.211152 3.753957 2.456822 1.365798 2.461416 15 H 4.877077 4.641374 3.456423 2.153623 2.731256 16 H 4.910852 4.191921 2.752353 2.168929 3.468623 17 C 3.704493 2.466496 1.380871 2.477957 3.780281 18 H 4.605067 3.452778 2.166184 2.777459 4.212437 19 H 4.060148 2.709836 2.153364 3.469420 4.655484 6 7 8 9 10 6 C 0.000000 7 H 2.179545 0.000000 8 H 3.438536 2.491668 0.000000 9 H 2.136824 4.306858 5.006409 0.000000 10 H 1.088418 2.462765 4.307537 2.497343 0.000000 11 O 4.947896 5.055776 3.588573 5.499743 5.850125 12 S 4.917455 5.483437 3.915060 5.003570 5.911921 13 O 4.688269 5.814150 4.704622 4.166299 5.617840 14 C 3.694373 5.299616 4.625626 2.670807 4.595133 15 H 4.074963 5.940688 5.583031 2.489805 4.801922 16 H 4.616312 5.993326 4.888738 3.745606 5.578246 17 C 4.237110 4.601216 2.670209 4.650735 5.324166 18 H 4.920970 5.562025 3.725708 4.912013 6.001799 19 H 4.883679 4.778308 2.455292 5.601263 5.945020 11 12 13 14 15 11 O 0.000000 12 S 1.429014 0.000000 13 O 2.619047 1.459778 0.000000 14 C 4.244481 3.172009 2.200694 0.000000 15 H 5.010671 3.960884 2.721884 1.081203 0.000000 16 H 4.253771 2.961954 2.123529 1.084991 1.804698 17 C 2.940906 2.220013 2.826979 2.874055 3.949781 18 H 3.564557 2.470003 2.754056 2.660193 3.678830 19 H 3.034370 2.671971 3.651819 3.956920 5.031375 16 17 18 19 16 H 0.000000 17 C 2.620888 0.000000 18 H 2.025263 1.086028 0.000000 19 H 3.648421 1.083250 1.807849 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 -2.438456 -1.277316 -0.199920 2 6 0 -1.300370 -1.432959 0.520424 3 6 0 -0.441344 -0.300667 0.839009 4 6 0 -0.815234 1.008156 0.305311 5 6 0 -2.054820 1.109687 -0.456524 6 6 0 -2.830439 0.025010 -0.695028 7 1 0 -3.084600 -2.123808 -0.433489 8 1 0 -0.987130 -2.413231 0.880003 9 1 0 -2.328582 2.097851 -0.827271 10 1 0 -3.755847 0.095543 -1.263624 11 8 0 1.887551 -1.427886 -1.028704 12 16 0 2.060723 -0.236098 -0.259463 13 8 0 1.720151 1.146886 -0.579335 14 6 0 0.015821 2.082032 0.452078 15 1 0 -0.163450 3.033277 -0.029582 16 1 0 0.872573 2.101729 1.117505 17 6 0 0.748951 -0.486040 1.514020 18 1 0 1.268507 0.327890 2.011049 19 1 0 1.040698 -1.461107 1.884909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6783075 0.8188796 0.6803202 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 341.2993071851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndTSfromfrozenSJ1815.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999448 0.024152 -0.005141 -0.022213 Ang= 3.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.377512848405E-02 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001611817 0.001381711 0.000683294 2 6 0.001833686 0.000636179 -0.001021626 3 6 -0.002154001 0.000601988 0.003005679 4 6 -0.001337986 -0.002264579 0.004817714 5 6 0.001189732 0.000753578 -0.001966869 6 6 -0.000270105 -0.002292458 0.000182753 7 1 0.000029317 0.000044858 0.000120300 8 1 0.000182918 -0.000048867 0.000249116 9 1 0.000001036 0.000062267 -0.000129053 10 1 -0.000019626 -0.000058898 0.000156259 11 8 0.000408267 -0.000244509 -0.000551868 12 16 -0.006276943 -0.007032370 -0.008359990 13 8 -0.001034820 0.007318918 0.001075177 14 6 0.001497057 0.001452840 -0.000924058 15 1 -0.000275745 0.000324491 -0.001929969 16 1 0.000988367 -0.001263025 0.001280100 17 6 0.004183104 -0.000051863 -0.001171514 18 1 0.001684304 0.000037733 0.003076581 19 1 0.000983257 0.000642006 0.001407971 ------------------------------------------------------------------- Cartesian Forces: Max 0.008359990 RMS 0.002399769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.028284013 RMS 0.005393271 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.14103 0.00636 0.00866 0.01003 0.01183 Eigenvalues --- 0.01515 0.02010 0.02228 0.02329 0.02509 Eigenvalues --- 0.02751 0.02818 0.03040 0.03316 0.04994 Eigenvalues --- 0.05252 0.06793 0.07780 0.07814 0.09605 Eigenvalues --- 0.10189 0.10865 0.10955 0.11154 0.11310 Eigenvalues --- 0.11467 0.14667 0.14998 0.15129 0.16613 Eigenvalues --- 0.18199 0.21693 0.25828 0.26293 0.26409 Eigenvalues --- 0.26780 0.27390 0.27499 0.27930 0.28103 Eigenvalues --- 0.32154 0.40275 0.41983 0.44779 0.46735 Eigenvalues --- 0.50352 0.61953 0.62491 0.65914 0.69733 Eigenvalues --- 0.81270 Eigenvectors required to have negative eigenvalues: R15 R14 D19 R7 D25 1 -0.67466 0.27327 0.22168 0.21005 -0.18814 D27 A20 R9 D17 R6 1 -0.17765 -0.17693 0.16532 0.16335 -0.14678 RFO step: Lambda0=4.802087260D-03 Lambda=-7.35744620D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06332965 RMS(Int)= 0.00175027 Iteration 2 RMS(Cart)= 0.00205989 RMS(Int)= 0.00063636 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00063635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56221 -0.00188 0.00000 -0.00153 -0.00153 2.56068 R2 2.73510 0.00035 0.00000 0.00030 0.00030 2.73541 R3 2.06024 0.00002 0.00000 -0.00009 -0.00009 2.06015 R4 2.75246 0.00148 0.00000 0.00389 0.00389 2.75635 R5 2.06002 -0.00001 0.00000 -0.00085 -0.00085 2.05916 R6 2.76291 0.00394 0.00000 -0.00754 -0.00754 2.75537 R7 2.60947 -0.00383 0.00000 -0.00552 -0.00552 2.60395 R8 2.75620 0.00182 0.00000 -0.00127 -0.00127 2.75493 R9 2.58098 0.00112 0.00000 0.00962 0.00962 2.59060 R10 2.55986 -0.00180 0.00000 -0.00022 -0.00022 2.55964 R11 2.06046 -0.00002 0.00000 -0.00011 -0.00011 2.06036 R12 2.05681 -0.00009 0.00000 -0.00106 -0.00106 2.05575 R13 2.70044 0.00022 0.00000 -0.00294 -0.00294 2.69751 R14 2.75858 -0.00780 0.00000 -0.00663 -0.00663 2.75195 R15 4.15871 0.00887 0.00000 -0.19727 -0.19727 3.96144 R16 2.04318 0.00042 0.00000 0.00367 0.00367 2.04685 R17 2.05034 -0.00009 0.00000 0.00122 0.00122 2.05155 R18 2.05230 0.00068 0.00000 -0.00283 -0.00283 2.04947 R19 2.04705 0.00085 0.00000 -0.00001 -0.00001 2.04703 A1 2.10872 0.00004 0.00000 0.00018 0.00014 2.10887 A2 2.12019 -0.00009 0.00000 -0.00035 -0.00033 2.11985 A3 2.05425 0.00006 0.00000 0.00017 0.00019 2.05444 A4 2.12000 0.00104 0.00000 0.00058 0.00054 2.12054 A5 2.11725 -0.00053 0.00000 0.00039 0.00040 2.11766 A6 2.04591 -0.00050 0.00000 -0.00094 -0.00092 2.04498 A7 2.05470 -0.00068 0.00000 -0.00122 -0.00131 2.05339 A8 2.10707 -0.00395 0.00000 -0.00234 -0.00237 2.10470 A9 2.11653 0.00490 0.00000 0.00194 0.00192 2.11844 A10 2.06045 -0.00218 0.00000 0.00270 0.00245 2.06291 A11 2.10484 0.01115 0.00000 0.00224 0.00205 2.10690 A12 2.11593 -0.00887 0.00000 -0.00708 -0.00724 2.10869 A13 2.12099 0.00167 0.00000 0.00095 0.00090 2.12189 A14 2.04214 -0.00076 0.00000 0.00099 0.00100 2.04314 A15 2.12005 -0.00092 0.00000 -0.00193 -0.00192 2.11814 A16 2.10040 0.00003 0.00000 -0.00199 -0.00203 2.09837 A17 2.05701 0.00004 0.00000 0.00137 0.00139 2.05840 A18 2.12576 -0.00008 0.00000 0.00061 0.00063 2.12639 A19 2.27037 -0.00182 0.00000 -0.00302 -0.00302 2.26735 A20 2.07209 0.02828 0.00000 0.03910 0.03910 2.11119 A21 1.65767 0.01940 0.00000 0.04174 0.04232 1.69999 A22 2.14480 -0.00301 0.00000 -0.00868 -0.00894 2.13585 A23 2.16597 0.00239 0.00000 -0.00019 -0.00292 2.16305 A24 1.86866 -0.01697 0.00000 -0.08628 -0.08655 1.78211 A25 1.24888 0.00140 0.00000 0.09519 0.09563 1.34451 A26 1.96944 0.00017 0.00000 0.00454 0.00593 1.97537 A27 2.13588 -0.00049 0.00000 0.00149 0.00132 2.13719 A28 2.11807 -0.00090 0.00000 -0.00397 -0.00414 2.11393 A29 1.97042 0.00001 0.00000 -0.00882 -0.00900 1.96141 D1 0.01499 -0.00084 0.00000 0.00255 0.00253 0.01752 D2 -3.11976 -0.00205 0.00000 -0.00098 -0.00099 -3.12075 D3 -3.13523 0.00043 0.00000 0.00303 0.00302 -3.13221 D4 0.01320 -0.00078 0.00000 -0.00050 -0.00050 0.01271 D5 0.01218 0.00096 0.00000 -0.00474 -0.00474 0.00744 D6 -3.13629 0.00092 0.00000 -0.00617 -0.00614 3.14076 D7 -3.12110 -0.00026 0.00000 -0.00520 -0.00521 -3.12631 D8 0.01362 -0.00030 0.00000 -0.00663 -0.00661 0.00701 D9 -0.04601 -0.00074 0.00000 0.01725 0.01727 -0.02874 D10 -3.08291 -0.00395 0.00000 0.03450 0.03451 -3.04840 D11 3.08901 0.00042 0.00000 0.02065 0.02066 3.10966 D12 0.05211 -0.00279 0.00000 0.03790 0.03790 0.09000 D13 0.05003 0.00210 0.00000 -0.03403 -0.03405 0.01598 D14 -3.02528 0.00083 0.00000 0.00258 0.00271 -3.02257 D15 3.08633 0.00477 0.00000 -0.05165 -0.05171 3.03463 D16 0.01102 0.00350 0.00000 -0.01504 -0.01495 -0.00393 D17 -2.83107 0.00446 0.00000 0.04470 0.04466 -2.78641 D18 -0.07703 0.00012 0.00000 0.00701 0.00702 -0.07001 D19 0.41896 0.00149 0.00000 0.06277 0.06275 0.48171 D20 -3.11019 -0.00285 0.00000 0.02508 0.02512 -3.08507 D21 -0.02539 -0.00213 0.00000 0.03318 0.03321 0.00782 D22 3.11808 -0.00124 0.00000 0.02430 0.02432 -3.14078 D23 3.04948 -0.00005 0.00000 -0.00330 -0.00322 3.04627 D24 -0.09023 0.00083 0.00000 -0.01218 -0.01211 -0.10234 D25 1.01625 0.01443 0.00000 0.02200 0.02194 1.03819 D26 3.00635 0.00653 0.00000 -0.05810 -0.05809 2.94826 D27 -0.22399 -0.00024 0.00000 -0.12239 -0.12226 -0.34625 D28 -2.05693 0.01283 0.00000 0.05940 0.05928 -1.99765 D29 -0.06683 0.00493 0.00000 -0.02071 -0.02075 -0.08758 D30 2.98601 -0.00184 0.00000 -0.08499 -0.08491 2.90109 D31 -0.00629 0.00061 0.00000 -0.01379 -0.01374 -0.02002 D32 -3.14073 0.00065 0.00000 -0.01230 -0.01228 3.13017 D33 3.13334 -0.00032 0.00000 -0.00451 -0.00446 3.12888 D34 -0.00111 -0.00028 0.00000 -0.00303 -0.00300 -0.00411 D35 1.87878 -0.00033 0.00000 -0.05183 -0.05183 1.82695 D36 -0.78001 0.00320 0.00000 0.03831 0.03590 -0.74411 D37 -2.99042 0.00355 0.00000 0.05824 0.05665 -2.93377 D38 1.39026 -0.00112 0.00000 0.01208 0.01609 1.40635 Item Value Threshold Converged? Maximum Force 0.028284 0.000450 NO RMS Force 0.005393 0.000300 NO Maximum Displacement 0.226175 0.001800 NO RMS Displacement 0.062891 0.001200 NO Predicted change in Energy=-1.486475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.575697 1.034747 -0.309126 2 6 0 1.500345 1.370579 0.443870 3 6 0 0.516137 0.375135 0.853674 4 6 0 0.707803 -0.995188 0.393813 5 6 0 1.876561 -1.289385 -0.426412 6 6 0 2.773771 -0.328681 -0.753125 7 1 0 3.315504 1.777694 -0.607809 8 1 0 1.333002 2.397872 0.766409 9 1 0 2.001355 -2.319624 -0.760745 10 1 0 3.652809 -0.545710 -1.356138 11 8 0 -1.770557 1.484458 -1.169611 12 16 0 -2.050846 0.421221 -0.259334 13 8 0 -1.820338 -1.010253 -0.395226 14 6 0 -0.247891 -1.950900 0.623148 15 1 0 -0.220202 -2.924321 0.148926 16 1 0 -1.016791 -1.868479 1.385122 17 6 0 -0.626040 0.753407 1.525304 18 1 0 -1.209044 0.058155 2.119391 19 1 0 -0.787392 1.783402 1.819398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355053 0.000000 3 C 2.455398 1.458600 0.000000 4 C 2.846715 2.495492 1.458078 0.000000 5 C 2.429843 2.823887 2.501999 1.457846 0.000000 6 C 1.447516 2.437600 2.859033 2.455182 1.354504 7 H 1.090182 2.136954 3.455367 3.936016 3.392704 8 H 2.135223 1.089663 2.183197 3.470238 3.913329 9 H 3.433021 3.914039 3.474758 2.181837 1.090295 10 H 2.180424 3.397837 3.945876 3.455057 2.138341 11 O 4.453381 3.648985 3.248577 3.838647 4.641985 12 S 4.667311 3.742557 2.798270 3.169063 4.287029 13 O 4.849181 4.171256 2.989677 2.648454 3.707553 14 C 4.213772 3.757751 2.459130 1.370888 2.460178 15 H 4.868376 4.636102 3.453300 2.154697 2.720376 16 H 4.919875 4.208732 2.768774 2.172454 3.462440 17 C 3.700730 2.464125 1.377950 2.473256 3.774282 18 H 4.601706 3.445376 2.163046 2.785939 4.221130 19 H 4.049873 2.701156 2.148262 3.462436 4.645679 6 7 8 9 10 6 C 0.000000 7 H 2.179772 0.000000 8 H 3.437861 2.490665 0.000000 9 H 2.135542 4.305623 5.003365 0.000000 10 H 1.087858 2.464139 4.307132 2.495709 0.000000 11 O 4.910382 5.125390 3.770223 5.372665 5.793900 12 S 4.907454 5.546094 4.050891 4.917721 5.888091 13 O 4.658161 5.847625 4.786258 4.056278 5.576244 14 C 3.695425 5.302401 4.629424 2.666501 4.594301 15 H 4.063855 5.931510 5.578483 2.475576 4.787821 16 H 4.616431 6.002927 4.909794 3.730614 5.573992 17 C 4.233304 4.597293 2.667964 4.644647 5.319677 18 H 4.925830 5.555716 3.710369 4.925005 6.006794 19 H 4.874490 4.767088 2.445901 5.591876 5.934997 11 12 13 14 15 11 O 0.000000 12 S 1.427459 0.000000 13 O 2.612611 1.456269 0.000000 14 C 4.163434 3.107471 2.096304 0.000000 15 H 4.855870 3.835438 2.553466 1.083145 0.000000 16 H 4.282173 3.002703 2.133513 1.085635 1.810397 17 C 3.017768 2.307672 2.867975 2.875789 3.947760 18 H 3.628660 2.549270 2.799728 2.683069 3.708868 19 H 3.160720 2.788006 3.711610 3.958167 5.027409 16 17 18 19 16 H 0.000000 17 C 2.654548 0.000000 18 H 2.070755 1.084532 0.000000 19 H 3.684760 1.083243 1.801185 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 -2.502957 -1.194168 -0.233316 2 6 0 -1.399269 -1.415869 0.520932 3 6 0 -0.482516 -0.335194 0.866211 4 6 0 -0.773623 0.993147 0.340132 5 6 0 -1.968275 1.163468 -0.477861 6 6 0 -2.799816 0.127679 -0.743117 7 1 0 -3.192334 -2.000719 -0.483779 8 1 0 -1.157662 -2.411204 0.892819 9 1 0 -2.167763 2.164062 -0.862259 10 1 0 -3.697894 0.252272 -1.344256 11 8 0 1.855076 -1.387128 -1.129373 12 16 0 2.070022 -0.261617 -0.278102 13 8 0 1.739210 1.141667 -0.483228 14 6 0 0.115616 2.022973 0.507596 15 1 0 0.015521 2.966441 -0.014948 16 1 0 0.896087 2.033094 1.262159 17 6 0 0.689955 -0.598767 1.540441 18 1 0 1.229233 0.164686 2.090467 19 1 0 0.925486 -1.598673 1.884141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6685956 0.8105853 0.6854245 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 341.1198023069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndTSfromfrozenSJ1815.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 -0.018941 0.004239 0.014742 Ang= -2.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525050570019E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-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 -0.000391505 0.000421048 0.000070657 2 6 0.000468344 0.000212294 -0.000393031 3 6 -0.001876602 0.000683866 0.000308961 4 6 -0.000541634 -0.001652211 0.001911075 5 6 0.000180299 0.000164655 -0.000711779 6 6 -0.000045894 -0.000569138 0.000079644 7 1 0.000044687 -0.000025467 0.000045200 8 1 0.000111056 -0.000064318 0.000227494 9 1 -0.000044936 0.000009135 -0.000057678 10 1 0.000027493 0.000004617 0.000041935 11 8 0.000110308 -0.000135200 0.000378098 12 16 0.000402778 -0.001088366 -0.000531378 13 8 0.000012493 0.001183133 0.000754558 14 6 0.000439527 0.000792740 -0.000220245 15 1 -0.000384135 0.000656893 -0.001018443 16 1 0.000786697 -0.000573115 0.000479978 17 6 0.001250027 -0.000168907 -0.000458110 18 1 -0.000142676 0.000272998 -0.000332153 19 1 -0.000406327 -0.000124657 -0.000574784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911075 RMS 0.000627544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001562662 RMS 0.000495449 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.14134 0.00581 0.00894 0.01018 0.01189 Eigenvalues --- 0.01506 0.01988 0.02207 0.02316 0.02483 Eigenvalues --- 0.02744 0.02817 0.03038 0.03307 0.04992 Eigenvalues --- 0.05326 0.06804 0.07783 0.07963 0.09682 Eigenvalues --- 0.10194 0.10872 0.10955 0.11162 0.11324 Eigenvalues --- 0.11560 0.14697 0.15000 0.15158 0.16638 Eigenvalues --- 0.18675 0.21685 0.25835 0.26295 0.26410 Eigenvalues --- 0.26780 0.27391 0.27501 0.27936 0.28104 Eigenvalues --- 0.32190 0.40334 0.41985 0.44796 0.46775 Eigenvalues --- 0.50389 0.61964 0.62640 0.66299 0.69775 Eigenvalues --- 0.81897 Eigenvectors required to have negative eigenvalues: R15 R14 D19 R7 D25 1 -0.67446 0.26641 0.23084 0.20495 -0.18523 D27 A20 D17 R9 R6 1 -0.18071 -0.17157 0.16718 0.16001 -0.14355 RFO step: Lambda0=2.608542878D-06 Lambda=-4.80102324D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03409272 RMS(Int)= 0.00064314 Iteration 2 RMS(Cart)= 0.00089827 RMS(Int)= 0.00011303 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00011303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56068 -0.00025 0.00000 -0.00323 -0.00321 2.55746 R2 2.73541 0.00034 0.00000 0.00348 0.00352 2.73893 R3 2.06015 0.00000 0.00000 -0.00016 -0.00016 2.05998 R4 2.75635 0.00039 0.00000 0.00601 0.00599 2.76234 R5 2.05916 -0.00001 0.00000 -0.00002 -0.00002 2.05914 R6 2.75537 0.00056 0.00000 0.00722 0.00718 2.76255 R7 2.60395 -0.00125 0.00000 -0.01030 -0.01030 2.59365 R8 2.75493 0.00037 0.00000 0.00631 0.00629 2.76122 R9 2.59060 -0.00156 0.00000 -0.00900 -0.00900 2.58160 R10 2.55964 -0.00028 0.00000 -0.00316 -0.00313 2.55651 R11 2.06036 0.00000 0.00000 0.00025 0.00025 2.06061 R12 2.05575 0.00000 0.00000 -0.00003 -0.00003 2.05573 R13 2.69751 -0.00032 0.00000 -0.00382 -0.00382 2.69369 R14 2.75195 -0.00130 0.00000 -0.01486 -0.01486 2.73709 R15 3.96144 -0.00070 0.00000 0.02751 0.02751 3.98895 R16 2.04685 -0.00015 0.00000 0.00003 0.00003 2.04688 R17 2.05155 -0.00026 0.00000 -0.00415 -0.00415 2.04741 R18 2.04947 -0.00028 0.00000 -0.00201 -0.00201 2.04746 R19 2.04703 -0.00021 0.00000 -0.00120 -0.00120 2.04583 A1 2.10887 0.00007 0.00000 -0.00043 -0.00049 2.10838 A2 2.11985 -0.00002 0.00000 0.00165 0.00167 2.12153 A3 2.05444 -0.00005 0.00000 -0.00120 -0.00117 2.05327 A4 2.12054 0.00005 0.00000 0.00319 0.00306 2.12360 A5 2.11766 0.00001 0.00000 0.00038 0.00044 2.11810 A6 2.04498 -0.00006 0.00000 -0.00356 -0.00350 2.04148 A7 2.05339 -0.00013 0.00000 -0.00203 -0.00221 2.05118 A8 2.10470 -0.00016 0.00000 -0.00537 -0.00529 2.09941 A9 2.11844 0.00025 0.00000 0.00687 0.00697 2.12541 A10 2.06291 -0.00010 0.00000 -0.00341 -0.00371 2.05920 A11 2.10690 0.00025 0.00000 0.01033 0.01025 2.11715 A12 2.10869 -0.00021 0.00000 -0.00963 -0.00964 2.09905 A13 2.12189 0.00005 0.00000 0.00334 0.00323 2.12511 A14 2.04314 -0.00004 0.00000 -0.00295 -0.00290 2.04024 A15 2.11814 -0.00002 0.00000 -0.00042 -0.00038 2.11776 A16 2.09837 0.00005 0.00000 -0.00012 -0.00017 2.09820 A17 2.05840 -0.00004 0.00000 -0.00127 -0.00124 2.05715 A18 2.12639 -0.00001 0.00000 0.00140 0.00142 2.12781 A19 2.26735 0.00032 0.00000 0.01345 0.01345 2.28080 A20 2.11119 -0.00109 0.00000 0.01428 0.01428 2.12548 A21 1.69999 -0.00120 0.00000 0.00217 0.00205 1.70204 A22 2.13585 -0.00021 0.00000 -0.00546 -0.00577 2.13008 A23 2.16305 0.00016 0.00000 0.00345 0.00331 2.16636 A24 1.78211 0.00048 0.00000 -0.04863 -0.04883 1.73328 A25 1.34451 0.00051 0.00000 0.02524 0.02523 1.36974 A26 1.97537 0.00010 0.00000 0.00532 0.00547 1.98084 A27 2.13719 0.00030 0.00000 0.00793 0.00766 2.14485 A28 2.11393 0.00017 0.00000 0.00535 0.00508 2.11901 A29 1.96141 -0.00015 0.00000 0.00169 0.00140 1.96282 D1 0.01752 0.00013 0.00000 -0.00288 -0.00291 0.01461 D2 -3.12075 0.00017 0.00000 -0.00917 -0.00914 -3.12989 D3 -3.13221 0.00002 0.00000 0.00030 0.00025 -3.13196 D4 0.01271 0.00006 0.00000 -0.00599 -0.00598 0.00672 D5 0.00744 -0.00011 0.00000 -0.01054 -0.01060 -0.00317 D6 3.14076 -0.00012 0.00000 -0.00940 -0.00941 3.13134 D7 -3.12631 -0.00001 0.00000 -0.01361 -0.01366 -3.13997 D8 0.00701 -0.00002 0.00000 -0.01247 -0.01247 -0.00546 D9 -0.02874 0.00019 0.00000 0.03134 0.03142 0.00268 D10 -3.04840 0.00060 0.00000 0.03563 0.03572 -3.01268 D11 3.10966 0.00015 0.00000 0.03738 0.03740 -3.13612 D12 0.09000 0.00056 0.00000 0.04167 0.04170 0.13170 D13 0.01598 -0.00051 0.00000 -0.04588 -0.04581 -0.02983 D14 -3.02257 0.00009 0.00000 -0.01561 -0.01541 -3.03799 D15 3.03463 -0.00095 0.00000 -0.05111 -0.05110 2.98353 D16 -0.00393 -0.00036 0.00000 -0.02084 -0.02070 -0.02463 D17 -2.78641 -0.00050 0.00000 -0.01350 -0.01357 -2.79998 D18 -0.07001 0.00038 0.00000 0.02988 0.02989 -0.04012 D19 0.48171 -0.00004 0.00000 -0.00838 -0.00839 0.47332 D20 -3.08507 0.00083 0.00000 0.03500 0.03507 -3.05000 D21 0.00782 0.00053 0.00000 0.03446 0.03446 0.04228 D22 -3.14078 0.00034 0.00000 0.02865 0.02859 -3.11219 D23 3.04627 -0.00003 0.00000 0.00539 0.00561 3.05188 D24 -0.10234 -0.00023 0.00000 -0.00043 -0.00025 -0.10259 D25 1.03819 -0.00116 0.00000 -0.01151 -0.01156 1.02663 D26 2.94826 -0.00151 0.00000 -0.07213 -0.07211 2.87615 D27 -0.34625 -0.00099 0.00000 -0.04338 -0.04341 -0.38966 D28 -1.99765 -0.00056 0.00000 0.01915 0.01914 -1.97851 D29 -0.08758 -0.00091 0.00000 -0.04147 -0.04141 -0.12899 D30 2.90109 -0.00039 0.00000 -0.01273 -0.01272 2.88838 D31 -0.02002 -0.00022 0.00000 -0.00592 -0.00591 -0.02593 D32 3.13017 -0.00021 0.00000 -0.00710 -0.00713 3.12304 D33 3.12888 -0.00002 0.00000 0.00015 0.00023 3.12911 D34 -0.00411 -0.00001 0.00000 -0.00103 -0.00100 -0.00511 D35 1.82695 -0.00049 0.00000 -0.05155 -0.05155 1.77539 D36 -0.74411 -0.00027 0.00000 0.05857 0.05870 -0.68540 D37 -2.93377 0.00023 0.00000 0.07882 0.07840 -2.85538 D38 1.40635 0.00013 0.00000 0.06181 0.06209 1.46845 Item Value Threshold Converged? Maximum Force 0.001563 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.099714 0.001800 NO RMS Displacement 0.034204 0.001200 NO Predicted change in Energy=-2.503553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578303 1.035715 -0.297299 2 6 0 1.514452 1.368496 0.470189 3 6 0 0.517770 0.377480 0.871784 4 6 0 0.711076 -0.998054 0.416121 5 6 0 1.861862 -1.281916 -0.438365 6 6 0 2.758481 -0.323605 -0.766858 7 1 0 3.325169 1.774513 -0.588296 8 1 0 1.364341 2.389777 0.819176 9 1 0 1.973303 -2.307692 -0.791060 10 1 0 3.625308 -0.535995 -1.388875 11 8 0 -1.747995 1.446322 -1.213193 12 16 0 -2.048901 0.408930 -0.283059 13 8 0 -1.832911 -1.021145 -0.361290 14 6 0 -0.231651 -1.960251 0.643587 15 1 0 -0.225387 -2.906818 0.117075 16 1 0 -0.977610 -1.906997 1.427521 17 6 0 -0.626301 0.769957 1.520493 18 1 0 -1.235449 0.089093 2.102964 19 1 0 -0.799975 1.806322 1.780915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353352 0.000000 3 C 2.458826 1.461768 0.000000 4 C 2.851617 2.499779 1.461879 0.000000 5 C 2.429938 2.823268 2.505328 1.461176 0.000000 6 C 1.449379 2.437437 2.863120 2.458900 1.352846 7 H 1.090096 2.136337 3.459049 3.940744 3.391976 8 H 2.133941 1.089652 2.183756 3.473703 3.912834 9 H 3.433394 3.913522 3.477611 2.183038 1.090427 10 H 2.181291 3.396899 3.949913 3.458939 2.137664 11 O 4.441207 3.671974 3.259331 3.831014 4.590720 12 S 4.669484 3.766383 2.814685 3.175835 4.263467 13 O 4.867605 4.196020 3.000387 2.660220 3.704766 14 C 4.213896 3.762911 2.465501 1.366125 2.452255 15 H 4.855507 4.629259 3.450867 2.147038 2.702856 16 H 4.927380 4.225602 2.786367 2.168125 3.454687 17 C 3.693844 2.458497 1.372501 2.476707 3.773362 18 H 4.604569 3.444529 2.161654 2.795762 4.234543 19 H 4.040492 2.695602 2.145824 3.465612 4.641960 6 7 8 9 10 6 C 0.000000 7 H 2.180623 0.000000 8 H 3.438252 2.490857 0.000000 9 H 2.133938 4.305003 5.002991 0.000000 10 H 1.087844 2.463627 4.306693 2.495079 0.000000 11 O 4.862117 5.122030 3.835006 5.302724 5.729994 12 S 4.886880 5.553252 4.097426 4.880187 5.857676 13 O 4.661752 5.871373 4.821858 4.040689 5.575255 14 C 3.689018 5.302543 4.636893 2.653440 4.586452 15 H 4.044477 5.917673 5.574415 2.453140 4.766188 16 H 4.613113 6.010901 4.931236 3.713562 5.567638 17 C 4.229019 4.590232 2.660511 4.644690 5.314707 18 H 4.935349 5.557225 3.701374 4.941259 6.017527 19 H 4.867274 4.757203 2.439186 5.588492 5.925973 11 12 13 14 15 11 O 0.000000 12 S 1.425439 0.000000 13 O 2.611770 1.448408 0.000000 14 C 4.165534 3.126354 2.110861 0.000000 15 H 4.799769 3.805193 2.523635 1.083163 0.000000 16 H 4.337235 3.072013 2.171663 1.083441 1.811836 17 C 3.031288 2.325281 2.864448 2.894608 3.955880 18 H 3.619623 2.541084 2.768057 2.708728 3.733559 19 H 3.161175 2.787922 3.694668 3.975372 5.031124 16 17 18 19 16 H 0.000000 17 C 2.701508 0.000000 18 H 2.122988 1.083471 0.000000 19 H 3.734324 1.082606 1.800619 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 -2.514382 -1.174375 -0.230968 2 6 0 -1.428713 -1.402316 0.544226 3 6 0 -0.490154 -0.334338 0.883780 4 6 0 -0.766708 1.000914 0.356800 5 6 0 -1.936733 1.170301 -0.501911 6 6 0 -2.776948 0.144735 -0.771066 7 1 0 -3.217866 -1.970321 -0.475693 8 1 0 -1.216748 -2.392728 0.946091 9 1 0 -2.110379 2.167262 -0.908046 10 1 0 -3.658068 0.272068 -1.396221 11 8 0 1.823718 -1.379321 -1.160051 12 16 0 2.067773 -0.277421 -0.289344 13 8 0 1.767346 1.131220 -0.442174 14 6 0 0.118772 2.027611 0.524480 15 1 0 0.053875 2.942410 -0.051865 16 1 0 0.870698 2.060550 1.303817 17 6 0 0.678491 -0.623485 1.542887 18 1 0 1.249455 0.122351 2.082922 19 1 0 0.914401 -1.632327 1.856926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6559813 0.8099029 0.6881263 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 340.9998379918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndTSfromfrozenSJ1815.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.002183 0.001084 0.004331 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535226213128E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-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 0.000298514 -0.000349202 -0.000213431 2 6 -0.000383974 -0.000170149 0.000293359 3 6 0.001435689 -0.000514055 -0.000618588 4 6 0.001333909 0.001841180 -0.001042414 5 6 -0.000365408 -0.000137840 0.000468552 6 6 0.000167234 0.000537314 -0.000022086 7 1 -0.000007363 -0.000006449 -0.000012257 8 1 -0.000024737 0.000012632 -0.000041475 9 1 0.000001128 -0.000001858 0.000017497 10 1 -0.000022806 0.000017846 -0.000025078 11 8 -0.000018792 0.000100576 -0.000114118 12 16 -0.000386424 0.001552362 -0.000204853 13 8 -0.000178390 -0.001893320 -0.000367449 14 6 -0.001069545 -0.000561821 -0.000096889 15 1 0.000243206 -0.000650638 0.000633606 16 1 -0.000483951 0.000235432 0.000030817 17 6 -0.000736694 0.000039872 0.000853067 18 1 0.000008365 -0.000202017 0.000144130 19 1 0.000190041 0.000150136 0.000317611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001893320 RMS 0.000602474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002144585 RMS 0.000520342 Search for a saddle point. Step number 7 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09733 0.00493 0.00905 0.01064 0.01202 Eigenvalues --- 0.01514 0.01994 0.02238 0.02365 0.02673 Eigenvalues --- 0.02769 0.02816 0.03042 0.03301 0.04999 Eigenvalues --- 0.05337 0.06791 0.07765 0.07940 0.09685 Eigenvalues --- 0.10194 0.10873 0.10955 0.11165 0.11331 Eigenvalues --- 0.11784 0.14723 0.15002 0.15160 0.16656 Eigenvalues --- 0.18712 0.21732 0.25837 0.26295 0.26411 Eigenvalues --- 0.26782 0.27390 0.27501 0.27943 0.28104 Eigenvalues --- 0.32212 0.40378 0.41988 0.44806 0.46812 Eigenvalues --- 0.50431 0.61974 0.62770 0.66549 0.69823 Eigenvalues --- 0.82550 Eigenvectors required to have negative eigenvalues: R15 D19 R14 D17 R7 1 -0.69445 0.26866 0.23499 0.20272 0.19451 D25 D27 R9 R6 A20 1 -0.16955 -0.16927 0.14483 -0.13630 -0.12796 RFO step: Lambda0=3.179500765D-06 Lambda=-1.14836643D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00792636 RMS(Int)= 0.00006700 Iteration 2 RMS(Cart)= 0.00007539 RMS(Int)= 0.00001062 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55746 0.00026 0.00000 0.00135 0.00135 2.55881 R2 2.73893 -0.00034 0.00000 -0.00148 -0.00148 2.73745 R3 2.05998 -0.00001 0.00000 0.00003 0.00003 2.06001 R4 2.76234 -0.00028 0.00000 -0.00234 -0.00234 2.76000 R5 2.05914 0.00000 0.00000 -0.00010 -0.00010 2.05904 R6 2.76255 -0.00051 0.00000 -0.00286 -0.00286 2.75970 R7 2.59365 0.00107 0.00000 0.00349 0.00349 2.59714 R8 2.76122 -0.00034 0.00000 -0.00283 -0.00283 2.75839 R9 2.58160 0.00214 0.00000 0.00460 0.00460 2.58620 R10 2.55651 0.00033 0.00000 0.00145 0.00145 2.55796 R11 2.06061 0.00000 0.00000 -0.00009 -0.00009 2.06051 R12 2.05573 -0.00001 0.00000 -0.00005 -0.00005 2.05568 R13 2.69369 0.00014 0.00000 0.00083 0.00083 2.69452 R14 2.73709 0.00168 0.00000 0.00724 0.00724 2.74433 R15 3.98895 0.00066 0.00000 -0.01342 -0.01342 3.97553 R16 2.04688 0.00026 0.00000 0.00019 0.00019 2.04707 R17 2.04741 0.00037 0.00000 0.00214 0.00214 2.04955 R18 2.04746 0.00020 0.00000 0.00049 0.00049 2.04795 R19 2.04583 0.00019 0.00000 0.00016 0.00016 2.04599 A1 2.10838 -0.00008 0.00000 0.00023 0.00023 2.10861 A2 2.12153 0.00005 0.00000 -0.00056 -0.00056 2.12097 A3 2.05327 0.00003 0.00000 0.00033 0.00033 2.05360 A4 2.12360 -0.00002 0.00000 -0.00128 -0.00128 2.12232 A5 2.11810 0.00001 0.00000 0.00011 0.00011 2.11821 A6 2.04148 0.00001 0.00000 0.00116 0.00116 2.04265 A7 2.05118 0.00010 0.00000 0.00095 0.00094 2.05213 A8 2.09941 0.00019 0.00000 0.00304 0.00304 2.10245 A9 2.12541 -0.00025 0.00000 -0.00357 -0.00357 2.12184 A10 2.05920 0.00008 0.00000 0.00154 0.00153 2.06073 A11 2.11715 -0.00005 0.00000 -0.00431 -0.00433 2.11283 A12 2.09905 0.00002 0.00000 0.00371 0.00370 2.10275 A13 2.12511 -0.00001 0.00000 -0.00129 -0.00130 2.12382 A14 2.04024 0.00000 0.00000 0.00113 0.00113 2.04137 A15 2.11776 0.00002 0.00000 0.00019 0.00019 2.11795 A16 2.09820 -0.00007 0.00000 0.00007 0.00006 2.09827 A17 2.05715 0.00003 0.00000 0.00041 0.00041 2.05756 A18 2.12781 0.00004 0.00000 -0.00048 -0.00048 2.12733 A19 2.28080 0.00001 0.00000 -0.00370 -0.00370 2.27710 A20 2.12548 0.00110 0.00000 -0.00798 -0.00798 2.11750 A21 1.70204 0.00157 0.00000 0.00240 0.00238 1.70441 A22 2.13008 0.00028 0.00000 0.00346 0.00340 2.13348 A23 2.16636 -0.00024 0.00000 -0.00206 -0.00207 2.16429 A24 1.73328 -0.00099 0.00000 0.01358 0.01355 1.74683 A25 1.36974 -0.00012 0.00000 -0.00565 -0.00565 1.36409 A26 1.98084 -0.00012 0.00000 -0.00272 -0.00273 1.97811 A27 2.14485 -0.00016 0.00000 -0.00160 -0.00161 2.14324 A28 2.11901 -0.00006 0.00000 -0.00106 -0.00107 2.11794 A29 1.96282 0.00010 0.00000 0.00053 0.00052 1.96334 D1 0.01461 -0.00013 0.00000 -0.00068 -0.00068 0.01393 D2 -3.12989 -0.00022 0.00000 -0.00008 -0.00008 -3.12997 D3 -3.13196 0.00001 0.00000 -0.00058 -0.00058 -3.13254 D4 0.00672 -0.00009 0.00000 0.00002 0.00002 0.00675 D5 -0.00317 0.00009 0.00000 0.00067 0.00067 -0.00249 D6 3.13134 0.00011 0.00000 0.00042 0.00042 3.13176 D7 -3.13997 -0.00004 0.00000 0.00058 0.00058 -3.13939 D8 -0.00546 -0.00002 0.00000 0.00032 0.00032 -0.00514 D9 0.00268 -0.00009 0.00000 -0.00296 -0.00295 -0.00027 D10 -3.01268 -0.00050 0.00000 -0.00637 -0.00637 -3.01905 D11 -3.13612 0.00000 0.00000 -0.00353 -0.00352 -3.13965 D12 0.13170 -0.00041 0.00000 -0.00694 -0.00694 0.12476 D13 -0.02983 0.00033 0.00000 0.00634 0.00635 -0.02348 D14 -3.03799 -0.00012 0.00000 -0.00194 -0.00192 -3.03991 D15 2.98353 0.00078 0.00000 0.01033 0.01032 2.99385 D16 -0.02463 0.00034 0.00000 0.00205 0.00206 -0.02257 D17 -2.79998 0.00031 0.00000 0.00097 0.00097 -2.79902 D18 -0.04012 -0.00008 0.00000 -0.00584 -0.00585 -0.04596 D19 0.47332 -0.00015 0.00000 -0.00295 -0.00295 0.47037 D20 -3.05000 -0.00054 0.00000 -0.00977 -0.00976 -3.05976 D21 0.04228 -0.00037 0.00000 -0.00666 -0.00666 0.03562 D22 -3.11219 -0.00023 0.00000 -0.00436 -0.00437 -3.11656 D23 3.05188 0.00006 0.00000 0.00090 0.00092 3.05280 D24 -0.10259 0.00021 0.00000 0.00319 0.00321 -0.09938 D25 1.02663 0.00141 0.00000 0.00933 0.00931 1.03594 D26 2.87615 0.00137 0.00000 0.02866 0.02867 2.90482 D27 -0.38966 0.00052 0.00000 0.01461 0.01461 -0.37505 D28 -1.97851 0.00095 0.00000 0.00104 0.00103 -1.97748 D29 -0.12899 0.00091 0.00000 0.02038 0.02039 -0.10860 D30 2.88838 0.00006 0.00000 0.00633 0.00633 2.89471 D31 -0.02593 0.00017 0.00000 0.00313 0.00313 -0.02280 D32 3.12304 0.00015 0.00000 0.00339 0.00339 3.12643 D33 3.12911 0.00001 0.00000 0.00072 0.00073 3.12984 D34 -0.00511 0.00000 0.00000 0.00099 0.00099 -0.00412 D35 1.77539 0.00011 0.00000 0.00533 0.00533 1.78073 D36 -0.68540 0.00052 0.00000 -0.01114 -0.01112 -0.69652 D37 -2.85538 0.00004 0.00000 -0.01915 -0.01919 -2.87457 D38 1.46845 0.00003 0.00000 -0.01375 -0.01374 1.45470 Item Value Threshold Converged? Maximum Force 0.002145 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.035496 0.001800 NO RMS Displacement 0.007936 0.001200 NO Predicted change in Energy=-5.602540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578476 1.036464 -0.299000 2 6 0 1.513502 1.369800 0.467947 3 6 0 0.518089 0.378587 0.867693 4 6 0 0.709692 -0.994772 0.409602 5 6 0 1.862054 -1.281234 -0.439315 6 6 0 2.759410 -0.322353 -0.767300 7 1 0 3.325138 1.775607 -0.589702 8 1 0 1.362906 2.391219 0.816153 9 1 0 1.974380 -2.307329 -0.790646 10 1 0 3.626822 -0.535317 -1.388260 11 8 0 -1.742367 1.446311 -1.212282 12 16 0 -2.046607 0.407828 -0.283780 13 8 0 -1.831582 -1.025850 -0.369381 14 6 0 -0.237550 -1.954967 0.641365 15 1 0 -0.225039 -2.912966 0.135859 16 1 0 -0.988366 -1.890535 1.421383 17 6 0 -0.626316 0.765500 1.523025 18 1 0 -1.231121 0.078677 2.103501 19 1 0 -0.797635 1.799461 1.794669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354064 0.000000 3 C 2.457472 1.460530 0.000000 4 C 2.849630 2.498143 1.460368 0.000000 5 C 2.429953 2.823578 2.503900 1.459678 0.000000 6 C 1.448594 2.437520 2.861475 2.457355 1.353615 7 H 1.090112 2.136663 3.457628 3.938803 3.392272 8 H 2.134604 1.089597 2.183360 3.472306 3.913088 9 H 3.433307 3.913789 3.476351 2.182393 1.090377 10 H 2.180829 3.397220 3.948261 3.457320 2.138059 11 O 4.435283 3.664656 3.252075 3.821255 4.585720 12 S 4.667634 3.763623 2.811479 3.169424 4.260840 13 O 4.868953 4.198791 3.003956 2.658167 3.703115 14 C 4.214611 3.761692 2.463267 1.368559 2.455631 15 H 4.862797 4.634101 3.452845 2.151307 2.710965 16 H 4.924368 4.218787 2.779369 2.170136 3.458083 17 C 3.696470 2.461136 1.374346 2.474507 3.772517 18 H 4.604606 3.446010 2.162615 2.790759 4.228830 19 H 4.045212 2.699288 2.146928 3.463840 4.642770 6 7 8 9 10 6 C 0.000000 7 H 2.180144 0.000000 8 H 3.438170 2.491136 0.000000 9 H 2.134700 4.305264 5.003204 0.000000 10 H 1.087819 2.463550 4.306897 2.495543 0.000000 11 O 4.857177 5.116214 3.827548 5.299226 5.725907 12 S 4.885157 5.551582 4.094933 4.878251 5.856381 13 O 4.661593 5.872688 4.825620 4.037945 5.574308 14 C 3.692090 5.303344 4.634796 2.658468 4.590006 15 H 4.053876 5.925615 5.578418 2.462246 4.776295 16 H 4.614689 6.007610 4.922215 3.720841 5.570518 17 C 4.229912 4.593247 2.664514 4.643164 5.315721 18 H 4.932206 5.558094 3.705953 4.933999 6.014066 19 H 4.870149 4.762673 2.444506 5.588707 5.929423 11 12 13 14 15 11 O 0.000000 12 S 1.425878 0.000000 13 O 2.613432 1.452238 0.000000 14 C 4.155619 3.116308 2.103759 0.000000 15 H 4.808645 3.810758 2.529319 1.083261 0.000000 16 H 4.317320 3.051217 2.159984 1.084576 1.811244 17 C 3.031663 2.325877 2.871029 2.886071 3.951755 18 H 3.623012 2.544104 2.774109 2.694574 3.719374 19 H 3.171591 2.795805 3.706015 3.967308 5.028567 16 17 18 19 16 H 0.000000 17 C 2.682524 0.000000 18 H 2.098097 1.083728 0.000000 19 H 3.713730 1.082689 1.801218 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 -2.516551 -1.169481 -0.231389 2 6 0 -1.429899 -1.401189 0.542554 3 6 0 -0.490201 -0.335602 0.881141 4 6 0 -0.762303 0.998667 0.353543 5 6 0 -1.934010 1.174381 -0.499034 6 6 0 -2.777234 0.150355 -0.768515 7 1 0 -3.221617 -1.963942 -0.476456 8 1 0 -1.219402 -2.392682 0.942373 9 1 0 -2.106584 2.172534 -0.902556 10 1 0 -3.658952 0.280916 -1.392116 11 8 0 1.815236 -1.382025 -1.159926 12 16 0 2.065273 -0.280499 -0.289725 13 8 0 1.768517 1.132223 -0.448307 14 6 0 0.130092 2.021748 0.526428 15 1 0 0.060149 2.949523 -0.028366 16 1 0 0.887874 2.041071 1.302119 17 6 0 0.678153 -0.622123 1.545730 18 1 0 1.246254 0.127434 2.084146 19 1 0 0.909609 -1.628986 1.869569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6569274 0.8107534 0.6890045 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 341.0542042879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndTSfromfrozenSJ1815.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000297 -0.000369 0.001024 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540745309814E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-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 -0.000022886 0.000031678 0.000058104 2 6 0.000049071 0.000001097 0.000001578 3 6 -0.000099898 -0.000059074 0.000128871 4 6 -0.000167443 -0.000146383 -0.000107922 5 6 0.000060314 0.000018894 0.000024821 6 6 -0.000040149 -0.000050265 -0.000015496 7 1 -0.000004708 0.000004509 -0.000003075 8 1 -0.000020445 0.000010555 -0.000044902 9 1 0.000006400 0.000001235 0.000002651 10 1 0.000002145 -0.000005547 0.000005613 11 8 -0.000006612 -0.000023176 -0.000012723 12 16 0.000035372 -0.000330285 -0.000056440 13 8 -0.000011154 0.000387326 0.000031370 14 6 -0.000009936 0.000181321 -0.000041013 15 1 0.000072237 0.000002706 0.000010366 16 1 0.000056620 0.000010788 0.000025755 17 6 0.000037406 -0.000039694 -0.000096335 18 1 0.000040499 0.000010413 0.000057795 19 1 0.000023167 -0.000006099 0.000030982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387326 RMS 0.000087706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000357278 RMS 0.000061579 Search for a saddle point. Step number 8 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09809 0.00524 0.00919 0.01035 0.01197 Eigenvalues --- 0.01508 0.01966 0.02236 0.02359 0.02686 Eigenvalues --- 0.02760 0.02837 0.03047 0.03290 0.05029 Eigenvalues --- 0.05349 0.06871 0.07737 0.08024 0.09714 Eigenvalues --- 0.10199 0.10875 0.10955 0.11165 0.11331 Eigenvalues --- 0.11802 0.14738 0.15006 0.15193 0.16659 Eigenvalues --- 0.19509 0.21815 0.25837 0.26296 0.26411 Eigenvalues --- 0.26784 0.27392 0.27501 0.27954 0.28104 Eigenvalues --- 0.32198 0.40432 0.41986 0.44808 0.46825 Eigenvalues --- 0.50438 0.61977 0.62830 0.66679 0.69853 Eigenvalues --- 0.82929 Eigenvectors required to have negative eigenvalues: R15 D19 R14 D17 D27 1 -0.71211 0.25801 0.22722 0.19289 -0.19284 R7 D25 R9 R6 D30 1 0.18626 -0.16526 0.14300 -0.13277 -0.13031 RFO step: Lambda0=2.991903649D-07 Lambda=-2.50342374D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00275570 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55881 -0.00004 0.00000 -0.00009 -0.00009 2.55872 R2 2.73745 0.00004 0.00000 0.00010 0.00010 2.73754 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76000 0.00002 0.00000 0.00013 0.00013 2.76013 R5 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R6 2.75970 -0.00004 0.00000 -0.00017 -0.00017 2.75953 R7 2.59714 -0.00010 0.00000 -0.00011 -0.00011 2.59703 R8 2.75839 0.00000 0.00000 -0.00006 -0.00006 2.75834 R9 2.58620 -0.00026 0.00000 -0.00025 -0.00025 2.58595 R10 2.55796 -0.00005 0.00000 -0.00008 -0.00008 2.55788 R11 2.06051 0.00000 0.00000 -0.00002 -0.00002 2.06049 R12 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 R13 2.69452 -0.00001 0.00000 0.00001 0.00001 2.69453 R14 2.74433 -0.00036 0.00000 -0.00104 -0.00104 2.74329 R15 3.97553 0.00002 0.00000 -0.00293 -0.00293 3.97259 R16 2.04707 -0.00001 0.00000 0.00002 0.00002 2.04709 R17 2.04955 -0.00002 0.00000 -0.00005 -0.00005 2.04950 R18 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R19 2.04599 0.00000 0.00000 0.00005 0.00005 2.04604 A1 2.10861 0.00001 0.00000 0.00002 0.00002 2.10863 A2 2.12097 -0.00001 0.00000 -0.00002 -0.00002 2.12095 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A5 2.11821 -0.00001 0.00000 -0.00011 -0.00011 2.11810 A6 2.04265 0.00001 0.00000 0.00011 0.00011 2.04276 A7 2.05213 -0.00002 0.00000 -0.00011 -0.00011 2.05201 A8 2.10245 -0.00001 0.00000 -0.00026 -0.00026 2.10219 A9 2.12184 0.00003 0.00000 0.00031 0.00031 2.12215 A10 2.06073 0.00003 0.00000 0.00023 0.00023 2.06096 A11 2.11283 -0.00011 0.00000 -0.00049 -0.00049 2.11233 A12 2.10275 0.00007 0.00000 0.00049 0.00049 2.10324 A13 2.12382 -0.00002 0.00000 -0.00009 -0.00009 2.12373 A14 2.04137 0.00001 0.00000 0.00008 0.00008 2.04145 A15 2.11795 0.00001 0.00000 0.00001 0.00001 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05756 0.00000 0.00000 0.00002 0.00002 2.05758 A18 2.12733 0.00000 0.00000 -0.00002 -0.00002 2.12731 A19 2.27710 -0.00006 0.00000 -0.00004 -0.00004 2.27707 A20 2.11750 0.00017 0.00000 0.00114 0.00114 2.11863 A21 1.70441 -0.00002 0.00000 -0.00022 -0.00022 1.70419 A22 2.13348 -0.00001 0.00000 -0.00053 -0.00053 2.13295 A23 2.16429 -0.00004 0.00000 -0.00031 -0.00031 2.16398 A24 1.74683 0.00000 0.00000 0.00195 0.00195 1.74878 A25 1.36409 0.00008 0.00000 0.00080 0.00080 1.36489 A26 1.97811 0.00004 0.00000 0.00053 0.00053 1.97864 A27 2.14324 -0.00001 0.00000 -0.00015 -0.00015 2.14309 A28 2.11794 -0.00001 0.00000 -0.00017 -0.00017 2.11777 A29 1.96334 0.00000 0.00000 -0.00053 -0.00053 1.96281 D1 0.01393 0.00000 0.00000 0.00110 0.00110 0.01502 D2 -3.12997 0.00000 0.00000 0.00218 0.00218 -3.12779 D3 -3.13254 0.00000 0.00000 0.00042 0.00042 -3.13212 D4 0.00675 0.00001 0.00000 0.00150 0.00150 0.00825 D5 -0.00249 0.00001 0.00000 0.00128 0.00128 -0.00121 D6 3.13176 0.00001 0.00000 0.00121 0.00121 3.13297 D7 -3.13939 0.00001 0.00000 0.00194 0.00194 -3.13746 D8 -0.00514 0.00001 0.00000 0.00186 0.00186 -0.00328 D9 -0.00027 -0.00003 0.00000 -0.00395 -0.00395 -0.00421 D10 -3.01905 -0.00005 0.00000 -0.00341 -0.00341 -3.02246 D11 -3.13965 -0.00003 0.00000 -0.00499 -0.00499 3.13855 D12 0.12476 -0.00005 0.00000 -0.00445 -0.00445 0.12031 D13 -0.02348 0.00004 0.00000 0.00442 0.00442 -0.01906 D14 -3.03991 0.00001 0.00000 0.00236 0.00236 -3.03754 D15 2.99385 0.00006 0.00000 0.00384 0.00384 2.99769 D16 -0.02257 0.00003 0.00000 0.00178 0.00178 -0.02079 D17 -2.79902 0.00007 0.00000 0.00110 0.00110 -2.79792 D18 -0.04596 -0.00003 0.00000 -0.00171 -0.00171 -0.04767 D19 0.47037 0.00005 0.00000 0.00169 0.00169 0.47206 D20 -3.05976 -0.00004 0.00000 -0.00112 -0.00112 -3.06088 D21 0.03562 -0.00003 0.00000 -0.00228 -0.00228 0.03334 D22 -3.11656 -0.00002 0.00000 -0.00237 -0.00237 -3.11892 D23 3.05280 -0.00001 0.00000 -0.00030 -0.00030 3.05250 D24 -0.09938 0.00000 0.00000 -0.00039 -0.00039 -0.09977 D25 1.03594 0.00009 0.00000 -0.00040 -0.00040 1.03555 D26 2.90482 0.00007 0.00000 0.00167 0.00167 2.90649 D27 -0.37505 0.00001 0.00000 -0.00120 -0.00120 -0.37625 D28 -1.97748 0.00006 0.00000 -0.00249 -0.00249 -1.97997 D29 -0.10860 0.00004 0.00000 -0.00042 -0.00042 -0.10902 D30 2.89471 -0.00002 0.00000 -0.00329 -0.00329 2.89142 D31 -0.02280 0.00001 0.00000 -0.00063 -0.00063 -0.02343 D32 3.12643 0.00001 0.00000 -0.00055 -0.00055 3.12588 D33 3.12984 -0.00001 0.00000 -0.00054 -0.00054 3.12930 D34 -0.00412 0.00000 0.00000 -0.00046 -0.00046 -0.00458 D35 1.78073 0.00003 0.00000 0.00263 0.00263 1.78336 D36 -0.69652 0.00004 0.00000 -0.00267 -0.00267 -0.69919 D37 -2.87457 0.00006 0.00000 -0.00260 -0.00260 -2.87717 D38 1.45470 0.00001 0.00000 -0.00294 -0.00294 1.45177 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.010959 0.001800 NO RMS Displacement 0.002755 0.001200 NO Predicted change in Energy=-1.102095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578198 1.036194 -0.299499 2 6 0 1.512077 1.369794 0.465650 3 6 0 0.517728 0.378029 0.866924 4 6 0 0.709194 -0.995005 0.408085 5 6 0 1.863226 -1.282051 -0.438313 6 6 0 2.760883 -0.323238 -0.765489 7 1 0 3.324219 1.775675 -0.590991 8 1 0 1.359216 2.392068 0.810354 9 1 0 1.976586 -2.308465 -0.788345 10 1 0 3.629825 -0.536661 -1.384144 11 8 0 -1.745586 1.449259 -1.209335 12 16 0 -2.047372 0.408789 -0.282249 13 8 0 -1.830491 -1.023892 -0.370505 14 6 0 -0.238687 -1.954561 0.639092 15 1 0 -0.225306 -2.912794 0.134030 16 1 0 -0.988923 -1.890142 1.419631 17 6 0 -0.625805 0.764710 1.523792 18 1 0 -1.228904 0.077920 2.106072 19 1 0 -0.796191 1.798503 1.796770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354015 0.000000 3 C 2.457491 1.460599 0.000000 4 C 2.849495 2.498041 1.460280 0.000000 5 C 2.429961 2.823603 2.503972 1.459648 0.000000 6 C 1.448646 2.437535 2.861520 2.457230 1.353572 7 H 1.090113 2.136606 3.457647 3.938677 3.392270 8 H 2.134498 1.089601 2.183496 3.472264 3.913099 9 H 3.433315 3.913804 3.476411 2.182408 1.090367 10 H 2.180882 3.397229 3.948305 3.457202 2.138007 11 O 4.437740 3.663913 3.252841 3.823143 4.591084 12 S 4.667958 3.761989 2.810922 3.169520 4.263340 13 O 4.866779 4.195432 3.001791 2.656509 3.703348 14 C 4.214310 3.761196 2.462732 1.368426 2.455832 15 H 4.862313 4.633469 3.452355 2.150886 2.710879 16 H 4.923739 4.218088 2.778504 2.169815 3.457815 17 C 3.696448 2.460962 1.374287 2.474595 3.772845 18 H 4.604247 3.445708 2.162470 2.791157 4.229029 19 H 4.044991 2.698846 2.146798 3.463859 4.643049 6 7 8 9 10 6 C 0.000000 7 H 2.180191 0.000000 8 H 3.438144 2.490972 0.000000 9 H 2.134660 4.305260 5.003198 0.000000 10 H 1.087815 2.463612 4.306848 2.495488 0.000000 11 O 4.862819 5.117794 3.822019 5.305873 5.733191 12 S 4.887607 5.551368 4.090479 4.881786 5.859915 13 O 4.661293 5.870028 4.820523 4.039623 5.574936 14 C 3.692084 5.303024 4.634200 2.658996 4.590131 15 H 4.053673 5.925076 5.577606 2.462584 4.776285 16 H 4.614216 6.006997 4.921616 3.720806 5.570089 17 C 4.230141 4.593152 2.664132 4.643578 5.316017 18 H 4.932058 5.557648 3.705743 4.934334 6.013864 19 H 4.870290 4.762320 2.443586 5.589123 5.929655 11 12 13 14 15 11 O 0.000000 12 S 1.425883 0.000000 13 O 2.612914 1.451689 0.000000 14 C 4.156130 3.115386 2.102206 0.000000 15 H 4.810758 3.811315 2.529649 1.083272 0.000000 16 H 4.316897 3.049884 2.159447 1.084548 1.811546 17 C 3.031914 2.325793 2.870318 2.885652 3.951693 18 H 3.624839 2.546261 2.776568 2.695096 3.720287 19 H 3.171749 2.796261 3.705775 3.966928 5.028612 16 17 18 19 16 H 0.000000 17 C 2.681593 0.000000 18 H 2.098110 1.083724 0.000000 19 H 3.712881 1.082717 1.800920 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 -2.515291 -1.171888 -0.231593 2 6 0 -1.426998 -1.402686 0.540226 3 6 0 -0.489583 -0.335443 0.880218 4 6 0 -0.763294 0.998218 0.352158 5 6 0 -1.937131 1.173255 -0.497573 6 6 0 -2.779489 0.148342 -0.766164 7 1 0 -3.218807 -1.967509 -0.477360 8 1 0 -1.212901 -2.394887 0.936370 9 1 0 -2.112067 2.171585 -0.899611 10 1 0 -3.663073 0.278417 -1.387213 11 8 0 1.819640 -1.381911 -1.157765 12 16 0 2.066007 -0.278446 -0.288967 13 8 0 1.765688 1.132698 -0.449843 14 6 0 0.128581 2.021714 0.524221 15 1 0 0.056484 2.949691 -0.029980 16 1 0 0.885975 2.041848 1.300232 17 6 0 0.678425 -0.620383 1.545974 18 1 0 1.244075 0.129745 2.086165 19 1 0 0.910254 -1.626829 1.870935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6580125 0.8106196 0.6886633 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 341.0617722068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndTSfromfrozenSJ1815.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000164 -0.000006 -0.000532 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540808123526E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-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 0.000013281 -0.000017958 -0.000024662 2 6 -0.000027316 -0.000001360 -0.000000687 3 6 0.000037295 0.000019701 -0.000062323 4 6 0.000092941 0.000044597 0.000019186 5 6 -0.000031024 0.000000845 -0.000004060 6 6 0.000018036 0.000024806 0.000007242 7 1 0.000001311 -0.000001502 -0.000000098 8 1 0.000006191 -0.000004274 0.000018777 9 1 -0.000003146 -0.000000880 -0.000000853 10 1 0.000001091 0.000001865 -0.000000424 11 8 0.000001718 0.000013544 0.000003760 12 16 0.000022016 0.000158282 0.000022748 13 8 -0.000003855 -0.000184196 0.000006853 14 6 -0.000041797 -0.000050866 0.000035744 15 1 -0.000015844 0.000006285 -0.000021164 16 1 -0.000009841 -0.000013795 0.000000767 17 6 -0.000030513 0.000006590 0.000046887 18 1 -0.000018105 -0.000003882 -0.000028582 19 1 -0.000012440 0.000002198 -0.000019112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184196 RMS 0.000040318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000167642 RMS 0.000033208 Search for a saddle point. Step number 9 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 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09338 0.00502 0.00905 0.01057 0.01190 Eigenvalues --- 0.01520 0.01992 0.02235 0.02356 0.02691 Eigenvalues --- 0.02758 0.02884 0.03047 0.03281 0.05039 Eigenvalues --- 0.05375 0.06908 0.07707 0.08086 0.09736 Eigenvalues --- 0.10204 0.10876 0.10955 0.11165 0.11332 Eigenvalues --- 0.11802 0.14749 0.15007 0.15213 0.16661 Eigenvalues --- 0.20274 0.22001 0.25837 0.26296 0.26411 Eigenvalues --- 0.26787 0.27393 0.27503 0.27973 0.28104 Eigenvalues --- 0.32186 0.40536 0.41984 0.44815 0.46841 Eigenvalues --- 0.50445 0.61979 0.62879 0.66859 0.69900 Eigenvalues --- 0.83316 Eigenvectors required to have negative eigenvalues: R15 D19 R14 D17 D27 1 -0.72927 0.26384 0.21533 0.19693 -0.19629 R7 D25 D30 R9 R6 1 0.17916 -0.15576 -0.14581 0.13928 -0.13014 RFO step: Lambda0=1.955093645D-07 Lambda=-5.19714004D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095892 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55872 0.00002 0.00000 0.00002 0.00002 2.55874 R2 2.73754 -0.00001 0.00000 -0.00002 -0.00002 2.73752 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76013 -0.00001 0.00000 -0.00003 -0.00003 2.76010 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75953 -0.00001 0.00000 0.00009 0.00009 2.75962 R7 2.59703 0.00005 0.00000 -0.00001 -0.00001 2.59702 R8 2.75834 -0.00001 0.00000 0.00001 0.00001 2.75834 R9 2.58595 0.00009 0.00000 0.00006 0.00006 2.58601 R10 2.55788 0.00002 0.00000 0.00002 0.00002 2.55790 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.69453 0.00001 0.00000 -0.00002 -0.00002 2.69451 R14 2.74329 0.00017 0.00000 0.00028 0.00028 2.74357 R15 3.97259 -0.00004 0.00000 0.00133 0.00133 3.97392 R16 2.04709 0.00000 0.00000 0.00002 0.00002 2.04710 R17 2.04950 0.00001 0.00000 -0.00002 -0.00002 2.04948 R18 2.04794 0.00000 0.00000 -0.00001 -0.00001 2.04794 R19 2.04604 0.00000 0.00000 -0.00002 -0.00002 2.04602 A1 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 -0.00001 0.00000 0.00000 0.00000 2.12232 A5 2.11810 0.00001 0.00000 0.00004 0.00004 2.11815 A6 2.04276 0.00000 0.00000 -0.00004 -0.00004 2.04271 A7 2.05201 0.00001 0.00000 0.00004 0.00004 2.05205 A8 2.10219 0.00002 0.00000 0.00007 0.00007 2.10226 A9 2.12215 -0.00003 0.00000 -0.00008 -0.00008 2.12207 A10 2.06096 0.00000 0.00000 -0.00008 -0.00008 2.06088 A11 2.11233 -0.00003 0.00000 0.00011 0.00011 2.11244 A12 2.10324 0.00003 0.00000 -0.00008 -0.00008 2.10316 A13 2.12373 0.00000 0.00000 0.00004 0.00004 2.12376 A14 2.04145 0.00000 0.00000 -0.00003 -0.00003 2.04142 A15 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A19 2.27707 0.00003 0.00000 0.00009 0.00009 2.27715 A20 2.11863 -0.00015 0.00000 -0.00039 -0.00039 2.11824 A21 1.70419 -0.00007 0.00000 0.00005 0.00005 1.70424 A22 2.13295 0.00001 0.00000 -0.00005 -0.00005 2.13291 A23 2.16398 0.00001 0.00000 0.00017 0.00017 2.16415 A24 1.74878 0.00005 0.00000 -0.00068 -0.00068 1.74811 A25 1.36489 0.00000 0.00000 -0.00016 -0.00016 1.36473 A26 1.97864 -0.00001 0.00000 -0.00003 -0.00003 1.97862 A27 2.14309 0.00001 0.00000 0.00009 0.00009 2.14318 A28 2.11777 0.00001 0.00000 0.00008 0.00008 2.11786 A29 1.96281 0.00000 0.00000 0.00021 0.00020 1.96302 D1 0.01502 0.00000 0.00000 -0.00031 -0.00031 0.01471 D2 -3.12779 0.00000 0.00000 -0.00065 -0.00065 -3.12844 D3 -3.13212 0.00000 0.00000 -0.00013 -0.00013 -3.13225 D4 0.00825 0.00000 0.00000 -0.00047 -0.00047 0.00778 D5 -0.00121 0.00000 0.00000 -0.00035 -0.00035 -0.00156 D6 3.13297 -0.00001 0.00000 -0.00031 -0.00031 3.13266 D7 -3.13746 0.00000 0.00000 -0.00052 -0.00052 -3.13798 D8 -0.00328 0.00000 0.00000 -0.00048 -0.00048 -0.00376 D9 -0.00421 0.00001 0.00000 0.00115 0.00115 -0.00306 D10 -3.02246 0.00003 0.00000 0.00094 0.00094 -3.02151 D11 3.13855 0.00001 0.00000 0.00147 0.00147 3.14003 D12 0.12031 0.00003 0.00000 0.00127 0.00127 0.12157 D13 -0.01906 -0.00002 0.00000 -0.00133 -0.00133 -0.02039 D14 -3.03754 -0.00001 0.00000 -0.00084 -0.00084 -3.03838 D15 2.99769 -0.00003 0.00000 -0.00111 -0.00111 2.99658 D16 -0.02079 -0.00002 0.00000 -0.00062 -0.00062 -0.02141 D17 -2.79792 -0.00004 0.00000 -0.00068 -0.00068 -2.79859 D18 -0.04767 0.00001 0.00000 0.00057 0.00057 -0.04711 D19 0.47206 -0.00002 0.00000 -0.00090 -0.00090 0.47116 D20 -3.06088 0.00003 0.00000 0.00034 0.00034 -3.06054 D21 0.03334 0.00002 0.00000 0.00074 0.00074 0.03409 D22 -3.11892 0.00001 0.00000 0.00073 0.00073 -3.11819 D23 3.05250 0.00000 0.00000 0.00027 0.00027 3.05276 D24 -0.09977 -0.00001 0.00000 0.00025 0.00025 -0.09952 D25 1.03555 -0.00006 0.00000 0.00012 0.00012 1.03567 D26 2.90649 -0.00005 0.00000 -0.00069 -0.00069 2.90580 D27 -0.37625 -0.00001 0.00000 0.00027 0.00027 -0.37598 D28 -1.97997 -0.00004 0.00000 0.00063 0.00063 -1.97934 D29 -0.10902 -0.00003 0.00000 -0.00018 -0.00018 -0.10921 D30 2.89142 0.00001 0.00000 0.00078 0.00078 2.89219 D31 -0.02343 -0.00001 0.00000 0.00011 0.00011 -0.02332 D32 3.12588 -0.00001 0.00000 0.00007 0.00007 3.12595 D33 3.12930 0.00000 0.00000 0.00012 0.00012 3.12943 D34 -0.00458 0.00000 0.00000 0.00009 0.00009 -0.00449 D35 1.78336 -0.00001 0.00000 -0.00143 -0.00143 1.78193 D36 -0.69919 0.00000 0.00000 0.00143 0.00143 -0.69776 D37 -2.87717 0.00000 0.00000 0.00166 0.00166 -2.87552 D38 1.45177 0.00002 0.00000 0.00160 0.00160 1.45336 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003385 0.001800 NO RMS Displacement 0.000959 0.001200 YES Predicted change in Energy=-1.621021D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578204 1.036312 -0.299358 2 6 0 1.512445 1.369806 0.466362 3 6 0 0.517801 0.378182 0.867196 4 6 0 0.709297 -0.994953 0.408524 5 6 0 1.862787 -1.281767 -0.438698 6 6 0 2.760361 -0.322929 -0.766077 7 1 0 3.324397 1.775704 -0.590633 8 1 0 1.360251 2.391814 0.812145 9 1 0 1.975822 -2.308069 -0.789178 10 1 0 3.628860 -0.536202 -1.385407 11 8 0 -1.743923 1.448169 -1.210682 12 16 0 -2.046957 0.408667 -0.282934 13 8 0 -1.831158 -1.024407 -0.369853 14 6 0 -0.238330 -1.954709 0.639927 15 1 0 -0.225200 -2.912758 0.134490 16 1 0 -0.988569 -1.890413 1.420457 17 6 0 -0.625917 0.764905 1.523709 18 1 0 -1.229689 0.078050 2.105209 19 1 0 -0.796598 1.798730 1.796332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457487 1.460583 0.000000 4 C 2.849552 2.498095 1.460326 0.000000 5 C 2.429964 2.823600 2.503952 1.459653 0.000000 6 C 1.448635 2.437530 2.861505 2.457268 1.353583 7 H 1.090113 2.136623 3.457645 3.938731 3.392273 8 H 2.134534 1.089600 2.183453 3.472296 3.913100 9 H 3.433318 3.913805 3.476398 2.182395 1.090371 10 H 2.180867 3.397224 3.948292 3.457237 2.138022 11 O 4.436318 3.663680 3.252360 3.822168 4.588777 12 S 4.667582 3.762257 2.810998 3.169417 4.262385 13 O 4.867649 4.196569 3.002524 2.657188 3.703540 14 C 4.214419 3.761348 2.462877 1.368458 2.455805 15 H 4.862349 4.633562 3.452418 2.150896 2.710786 16 H 4.923956 4.218340 2.778807 2.169932 3.457909 17 C 3.696434 2.460992 1.374284 2.474578 3.772739 18 H 4.604374 3.445831 2.162517 2.791012 4.228945 19 H 4.045057 2.698977 2.146834 3.463870 4.642968 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438157 2.491033 0.000000 9 H 2.134671 4.305262 5.003206 0.000000 10 H 1.087817 2.463590 4.306867 2.495504 0.000000 11 O 4.860353 5.116601 3.823374 5.303159 5.730188 12 S 4.886611 5.551118 4.091593 4.880542 5.858594 13 O 4.661664 5.871040 4.822113 4.039396 5.575078 14 C 3.692114 5.303139 4.634370 2.658886 4.590131 15 H 4.053616 5.925125 5.577755 2.462378 4.776178 16 H 4.614370 6.007209 4.921835 3.720824 5.570225 17 C 4.230057 4.593162 2.664211 4.643454 5.315916 18 H 4.932096 5.557813 3.705847 4.934202 6.013918 19 H 4.870249 4.762428 2.443843 5.589005 5.929591 11 12 13 14 15 11 O 0.000000 12 S 1.425872 0.000000 13 O 2.613089 1.451835 0.000000 14 C 4.155857 3.115823 2.102908 0.000000 15 H 4.809750 3.811155 2.529690 1.083280 0.000000 16 H 4.317358 3.050819 2.159892 1.084536 1.811527 17 C 3.032109 2.325988 2.870509 2.885757 3.951671 18 H 3.624472 2.545675 2.775447 2.694801 3.719901 19 H 3.172137 2.796251 3.705776 3.967019 5.028551 16 17 18 19 16 H 0.000000 17 C 2.681956 0.000000 18 H 2.098064 1.083721 0.000000 19 H 3.713208 1.082705 1.801031 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 -2.515613 -1.171075 -0.231323 2 6 0 -1.427847 -1.402052 0.541208 3 6 0 -0.489716 -0.335276 0.880624 4 6 0 -0.762858 0.998496 0.352423 5 6 0 -1.935999 1.173604 -0.498262 6 6 0 -2.778677 0.148955 -0.766916 7 1 0 -3.219615 -1.966362 -0.476773 8 1 0 -1.214875 -2.393976 0.938647 9 1 0 -2.110153 2.171806 -0.900968 10 1 0 -3.661707 0.279110 -1.388740 11 8 0 1.817578 -1.382072 -1.158605 12 16 0 2.065637 -0.279388 -0.289315 13 8 0 1.766987 1.132373 -0.449207 14 6 0 0.129166 2.021861 0.524740 15 1 0 0.057764 2.949563 -0.030028 16 1 0 0.886496 2.041962 1.300797 17 6 0 0.678299 -0.620617 1.546189 18 1 0 1.244879 0.129450 2.085484 19 1 0 0.909973 -1.627125 1.871024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575512 0.8107103 0.6888282 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 341.0604127768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndTSfromfrozenSJ1815.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000013 0.000204 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824678478E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-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 -0.000000757 0.000000753 0.000001645 2 6 0.000001364 0.000000462 -0.000001081 3 6 -0.000003494 -0.000000731 0.000007167 4 6 -0.000003818 -0.000007487 -0.000000640 5 6 0.000000423 0.000003659 -0.000002487 6 6 -0.000000992 -0.000002359 0.000000469 7 1 -0.000000324 0.000000216 -0.000000403 8 1 -0.000000654 0.000000217 -0.000000848 9 1 0.000000226 -0.000000043 0.000000315 10 1 0.000000303 -0.000000168 0.000000309 11 8 -0.000001102 -0.000000184 -0.000000392 12 16 0.000013605 -0.000002308 0.000000412 13 8 -0.000005987 0.000001968 0.000006277 14 6 0.000002952 0.000009833 -0.000007787 15 1 0.000000759 -0.000000975 0.000002131 16 1 0.000000477 -0.000000245 0.000000382 17 6 -0.000003380 -0.000002589 -0.000005779 18 1 0.000000917 0.000001118 0.000000833 19 1 -0.000000518 -0.000001137 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013605 RMS 0.000003430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024793 RMS 0.000005440 Search for a saddle point. Step number 10 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 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09283 0.00434 0.00855 0.01009 0.01178 Eigenvalues --- 0.01501 0.02008 0.02235 0.02354 0.02677 Eigenvalues --- 0.02759 0.02890 0.03045 0.03283 0.05051 Eigenvalues --- 0.05403 0.06950 0.07687 0.08134 0.09757 Eigenvalues --- 0.10209 0.10878 0.10955 0.11164 0.11332 Eigenvalues --- 0.11795 0.14753 0.15008 0.15228 0.16662 Eigenvalues --- 0.20772 0.22310 0.25837 0.26296 0.26410 Eigenvalues --- 0.26790 0.27394 0.27504 0.27990 0.28104 Eigenvalues --- 0.32175 0.40590 0.41982 0.44817 0.46846 Eigenvalues --- 0.50456 0.61981 0.62926 0.67026 0.69938 Eigenvalues --- 0.83728 Eigenvectors required to have negative eigenvalues: R15 D19 R14 D27 D17 1 -0.73690 0.25332 0.21520 -0.21370 0.18603 R7 D30 D25 R9 R6 1 0.17432 -0.15969 -0.14762 0.14104 -0.12710 RFO step: Lambda0=2.120259489D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017906 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 0.00000 0.00000 0.00002 0.00002 2.75963 R7 2.59702 0.00000 0.00000 -0.00001 -0.00001 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58601 -0.00001 0.00000 -0.00004 -0.00004 2.58597 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R14 2.74357 0.00000 0.00000 -0.00004 -0.00004 2.74353 R15 3.97392 -0.00001 0.00000 0.00017 0.00017 3.97409 R16 2.04710 0.00000 0.00000 -0.00001 -0.00001 2.04710 R17 2.04948 0.00000 0.00000 0.00001 0.00001 2.04949 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10226 0.00000 0.00000 -0.00001 -0.00001 2.10225 A9 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A10 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06086 A11 2.11244 -0.00002 0.00000 -0.00002 -0.00002 2.11243 A12 2.10316 0.00002 0.00000 0.00002 0.00002 2.10318 A13 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.27715 0.00000 0.00000 0.00000 0.00000 2.27716 A20 2.11824 -0.00002 0.00000 -0.00006 -0.00006 2.11819 A21 1.70424 -0.00002 0.00000 0.00001 0.00001 1.70425 A22 2.13291 0.00001 0.00000 0.00006 0.00006 2.13296 A23 2.16415 -0.00001 0.00000 -0.00002 -0.00002 2.16413 A24 1.74811 0.00001 0.00000 0.00004 0.00004 1.74815 A25 1.36473 0.00000 0.00000 -0.00007 -0.00007 1.36466 A26 1.97862 0.00000 0.00000 -0.00003 -0.00003 1.97858 A27 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A28 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A29 1.96302 0.00000 0.00000 -0.00002 -0.00002 1.96300 D1 0.01471 0.00000 0.00000 -0.00002 -0.00002 0.01469 D2 -3.12844 0.00000 0.00000 -0.00001 -0.00001 -3.12844 D3 -3.13225 0.00000 0.00000 -0.00002 -0.00002 -3.13228 D4 0.00778 0.00000 0.00000 -0.00001 -0.00001 0.00777 D5 -0.00156 0.00000 0.00000 -0.00004 -0.00004 -0.00160 D6 3.13266 0.00000 0.00000 -0.00005 -0.00005 3.13261 D7 -3.13798 0.00000 0.00000 -0.00004 -0.00004 -3.13802 D8 -0.00376 0.00000 0.00000 -0.00005 -0.00005 -0.00381 D9 -0.00306 0.00000 0.00000 0.00012 0.00012 -0.00294 D10 -3.02151 0.00000 0.00000 0.00018 0.00018 -3.02133 D11 3.14003 0.00000 0.00000 0.00011 0.00011 3.14013 D12 0.12157 0.00000 0.00000 0.00017 0.00017 0.12175 D13 -0.02039 0.00000 0.00000 -0.00015 -0.00015 -0.02054 D14 -3.03838 0.00000 0.00000 -0.00012 -0.00012 -3.03850 D15 2.99658 0.00000 0.00000 -0.00022 -0.00022 2.99636 D16 -0.02141 0.00000 0.00000 -0.00019 -0.00019 -0.02160 D17 -2.79859 0.00000 0.00000 -0.00001 -0.00001 -2.79860 D18 -0.04711 0.00000 0.00000 -0.00003 -0.00003 -0.04714 D19 0.47116 0.00000 0.00000 0.00006 0.00006 0.47122 D20 -3.06054 0.00000 0.00000 0.00004 0.00004 -3.06050 D21 0.03409 0.00000 0.00000 0.00010 0.00010 0.03419 D22 -3.11819 0.00000 0.00000 0.00009 0.00009 -3.11810 D23 3.05276 0.00000 0.00000 0.00006 0.00006 3.05283 D24 -0.09952 0.00000 0.00000 0.00005 0.00005 -0.09946 D25 1.03567 -0.00001 0.00000 0.00003 0.00003 1.03570 D26 2.90580 0.00000 0.00000 0.00010 0.00010 2.90590 D27 -0.37598 0.00000 0.00000 0.00011 0.00011 -0.37587 D28 -1.97934 -0.00001 0.00000 0.00006 0.00006 -1.97928 D29 -0.10921 0.00000 0.00000 0.00014 0.00014 -0.10907 D30 2.89219 0.00000 0.00000 0.00015 0.00015 2.89234 D31 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D32 3.12595 0.00000 0.00000 0.00001 0.00001 3.12596 D33 3.12943 0.00000 0.00000 0.00001 0.00001 3.12944 D34 -0.00449 0.00000 0.00000 0.00002 0.00002 -0.00447 D35 1.78193 0.00000 0.00000 -0.00029 -0.00029 1.78164 D36 -0.69776 0.00001 0.00000 0.00033 0.00033 -0.69743 D37 -2.87552 0.00000 0.00000 0.00025 0.00025 -2.87526 D38 1.45336 0.00001 0.00000 0.00030 0.00030 1.45367 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000812 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-3.686437D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4259 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4518 -DE/DX = 0.0 ! ! R15 R(13,14) 2.1029 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6002 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4504 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.5858 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0795 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.0341 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.5021 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6826 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9645 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8864 -DE/DX = 0.0 ! ! A19 A(11,12,13) 130.4712 -DE/DX = 0.0 ! ! A20 A(12,13,14) 121.3664 -DE/DX = 0.0 ! ! A21 A(4,14,13) 97.6457 -DE/DX = 0.0 ! ! A22 A(4,14,15) 122.2065 -DE/DX = 0.0 ! ! A23 A(4,14,16) 123.9969 -DE/DX = 0.0 ! ! A24 A(13,14,15) 100.1592 -DE/DX = 0.0 ! ! A25 A(13,14,16) 78.1932 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3664 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.7953 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.3442 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.4727 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8429 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2463 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4649 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4459 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0893 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4883 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.793 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2154 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1752 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.1199 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9103 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 6.9656 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1683 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -174.0865 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 171.6914 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -1.2268 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -160.3476 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -2.699 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 26.9955 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -175.3559 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.953 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.6593 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.9104 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -5.7019 -DE/DX = 0.0 ! ! D25 D(3,4,14,13) 59.3394 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.4901 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -21.5423 -DE/DX = 0.0 ! ! D28 D(5,4,14,13) -113.4079 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -6.2572 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.7105 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.336 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.1037 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.303 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2573 -DE/DX = 0.0 ! ! D35 D(11,12,13,14) 102.0971 -DE/DX = 0.0 ! ! D36 D(12,13,14,4) -39.9788 -DE/DX = 0.0 ! ! D37 D(12,13,14,15) -164.755 -DE/DX = 0.0 ! ! D38 D(12,13,14,16) 83.2715 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578204 1.036312 -0.299358 2 6 0 1.512445 1.369806 0.466362 3 6 0 0.517801 0.378182 0.867196 4 6 0 0.709297 -0.994953 0.408524 5 6 0 1.862787 -1.281767 -0.438698 6 6 0 2.760361 -0.322929 -0.766077 7 1 0 3.324397 1.775704 -0.590633 8 1 0 1.360251 2.391814 0.812145 9 1 0 1.975822 -2.308069 -0.789178 10 1 0 3.628860 -0.536202 -1.385407 11 8 0 -1.743923 1.448169 -1.210682 12 16 0 -2.046957 0.408667 -0.282934 13 8 0 -1.831158 -1.024407 -0.369853 14 6 0 -0.238330 -1.954709 0.639927 15 1 0 -0.225200 -2.912758 0.134490 16 1 0 -0.988569 -1.890413 1.420457 17 6 0 -0.625917 0.764905 1.523709 18 1 0 -1.229689 0.078050 2.105209 19 1 0 -0.796598 1.798730 1.796332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457487 1.460583 0.000000 4 C 2.849552 2.498095 1.460326 0.000000 5 C 2.429964 2.823600 2.503952 1.459653 0.000000 6 C 1.448635 2.437530 2.861505 2.457268 1.353583 7 H 1.090113 2.136623 3.457645 3.938731 3.392273 8 H 2.134534 1.089600 2.183453 3.472296 3.913100 9 H 3.433318 3.913805 3.476398 2.182395 1.090371 10 H 2.180867 3.397224 3.948292 3.457237 2.138022 11 O 4.436318 3.663680 3.252360 3.822168 4.588777 12 S 4.667582 3.762257 2.810998 3.169417 4.262385 13 O 4.867649 4.196569 3.002524 2.657188 3.703540 14 C 4.214419 3.761348 2.462877 1.368458 2.455805 15 H 4.862349 4.633562 3.452418 2.150896 2.710786 16 H 4.923956 4.218340 2.778807 2.169932 3.457909 17 C 3.696434 2.460992 1.374284 2.474578 3.772739 18 H 4.604374 3.445831 2.162517 2.791012 4.228945 19 H 4.045057 2.698977 2.146834 3.463870 4.642968 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438157 2.491033 0.000000 9 H 2.134671 4.305262 5.003206 0.000000 10 H 1.087817 2.463590 4.306867 2.495504 0.000000 11 O 4.860353 5.116601 3.823374 5.303159 5.730188 12 S 4.886611 5.551118 4.091593 4.880542 5.858594 13 O 4.661664 5.871040 4.822113 4.039396 5.575078 14 C 3.692114 5.303139 4.634370 2.658886 4.590131 15 H 4.053616 5.925125 5.577755 2.462378 4.776178 16 H 4.614370 6.007209 4.921835 3.720824 5.570225 17 C 4.230057 4.593162 2.664211 4.643454 5.315916 18 H 4.932096 5.557813 3.705847 4.934202 6.013918 19 H 4.870249 4.762428 2.443843 5.589005 5.929591 11 12 13 14 15 11 O 0.000000 12 S 1.425872 0.000000 13 O 2.613089 1.451835 0.000000 14 C 4.155857 3.115823 2.102908 0.000000 15 H 4.809750 3.811155 2.529690 1.083280 0.000000 16 H 4.317358 3.050819 2.159892 1.084536 1.811527 17 C 3.032109 2.325988 2.870509 2.885757 3.951671 18 H 3.624472 2.545675 2.775447 2.694801 3.719901 19 H 3.172137 2.796251 3.705776 3.967019 5.028551 16 17 18 19 16 H 0.000000 17 C 2.681956 0.000000 18 H 2.098064 1.083721 0.000000 19 H 3.713208 1.082705 1.801031 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 -2.515613 -1.171075 -0.231323 2 6 0 -1.427847 -1.402052 0.541208 3 6 0 -0.489716 -0.335276 0.880624 4 6 0 -0.762858 0.998496 0.352423 5 6 0 -1.935999 1.173604 -0.498262 6 6 0 -2.778677 0.148955 -0.766916 7 1 0 -3.219615 -1.966362 -0.476773 8 1 0 -1.214875 -2.393976 0.938647 9 1 0 -2.110153 2.171806 -0.900968 10 1 0 -3.661707 0.279110 -1.388740 11 8 0 1.817578 -1.382072 -1.158605 12 16 0 2.065637 -0.279388 -0.289315 13 8 0 1.766987 1.132373 -0.449207 14 6 0 0.129166 2.021861 0.524740 15 1 0 0.057764 2.949563 -0.030028 16 1 0 0.886496 2.041962 1.300797 17 6 0 0.678299 -0.620617 1.546189 18 1 0 1.244879 0.129450 2.085484 19 1 0 0.909973 -1.627125 1.871024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575512 0.8107103 0.6888282 ********************************************************************** 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 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -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 -- -0.39985 -0.37827 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058301 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243018 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808430 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141905 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079280 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209057 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838215 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856483 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846398 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.621885 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808485 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.645438 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101477 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852581 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848872 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529634 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826681 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826406 Mulliken charges: 1 1 C -0.058301 2 C -0.243018 3 C 0.191570 4 C -0.141905 5 C -0.079280 6 C -0.209057 7 H 0.142547 8 H 0.161785 9 H 0.143517 10 H 0.153602 11 O -0.621885 12 S 1.191515 13 O -0.645438 14 C -0.101477 15 H 0.147419 16 H 0.151128 17 C -0.529634 18 H 0.173319 19 H 0.173594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084246 2 C -0.081233 3 C 0.191570 4 C -0.141905 5 C 0.064237 6 C -0.055455 11 O -0.621885 12 S 1.191515 13 O -0.645438 14 C 0.197070 17 C -0.182722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3980 Z= 2.4957 Tot= 2.8932 N-N= 3.410604127768D+02 E-N=-6.107011052244D+02 KE=-3.438846803066D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C8H8O2S1|SJ1815|07-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.5782039563,1.0363115353,-0.2 99357595|C,1.5124451416,1.3698060994,0.4663622425|C,0.517800901,0.3781 817327,0.8671956537|C,0.7092972261,-0.9949533091,0.408523552|C,1.86278 72562,-1.2817672286,-0.4386980044|C,2.7603608588,-0.3229286625,-0.7660 770812|H,3.3243966521,1.7757038138,-0.5906325364|H,1.3602505563,2.3918 138486,0.8121451733|H,1.9758218313,-2.3080694549,-0.7891779773|H,3.628 8600513,-0.5362019792,-1.385407291|O,-1.7439227876,1.4481692612,-1.210 6824545|S,-2.0469569028,0.4086670993,-0.2829343594|O,-1.8311579852,-1. 0244068871,-0.3698532443|C,-0.2383300054,-1.954709241,0.6399274664|H,- 0.2251995883,-2.9127575329,0.1344900459|H,-0.9885687267,-1.890412989,1 .4204565329|C,-0.6259171704,0.7649047305,1.5237090274|H,-1.2296894635, 0.0780502041,2.1052089346|H,-0.7965978011,1.7987299594,1.796331915||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=9.761e-009|RMSF=3. 430e-006|Dipole=0.1476187,-0.5067797,1.0085037|PG=C01 [X(C8H8O2S1)]||@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 18:16:16 2018. 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:\Exercise 3 TS comp\DA2ndTSfromfrozenSJ1815.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5782039563,1.0363115353,-0.299357595 C,0,1.5124451416,1.3698060994,0.4663622425 C,0,0.517800901,0.3781817327,0.8671956537 C,0,0.7092972261,-0.9949533091,0.408523552 C,0,1.8627872562,-1.2817672286,-0.4386980044 C,0,2.7603608588,-0.3229286625,-0.7660770812 H,0,3.3243966521,1.7757038138,-0.5906325364 H,0,1.3602505563,2.3918138486,0.8121451733 H,0,1.9758218313,-2.3080694549,-0.7891779773 H,0,3.6288600513,-0.5362019792,-1.385407291 O,0,-1.7439227876,1.4481692612,-1.2106824545 S,0,-2.0469569028,0.4086670993,-0.2829343594 O,0,-1.8311579852,-1.0244068871,-0.3698532443 C,0,-0.2383300054,-1.954709241,0.6399274664 H,0,-0.2251995883,-2.9127575329,0.1344900459 H,0,-0.9885687267,-1.890412989,1.4204565329 C,0,-0.6259171704,0.7649047305,1.5237090274 H,0,-1.2296894635,0.0780502041,2.1052089346 H,0,-0.7965978011,1.7987299594,1.796331915 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4259 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4518 calculate D2E/DX2 analytically ! ! R15 R(13,14) 2.1029 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8151 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.522 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6002 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0389 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5738 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4504 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.5858 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0795 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.0341 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.5021 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6826 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9645 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.35 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.8901 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(11,12,13) 130.4712 calculate D2E/DX2 analytically ! ! A20 A(12,13,14) 121.3664 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 97.6457 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 122.2065 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 123.9969 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 100.1592 calculate D2E/DX2 analytically ! ! A25 A(13,14,16) 78.1932 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3664 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.7953 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.3442 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.4727 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8429 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2463 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4649 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4459 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0893 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4883 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.793 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2154 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1752 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.1199 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9103 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 6.9656 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1683 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -174.0865 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 171.6914 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -1.2268 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -160.3476 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -2.699 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 26.9955 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -175.3559 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.953 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.6593 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.9104 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -5.7019 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,13) 59.3394 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.4901 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -21.5423 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,13) -113.4079 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -6.2572 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 165.7105 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.336 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.1037 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.303 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.2573 calculate D2E/DX2 analytically ! ! D35 D(11,12,13,14) 102.0971 calculate D2E/DX2 analytically ! ! D36 D(12,13,14,4) -39.9788 calculate D2E/DX2 analytically ! ! D37 D(12,13,14,15) -164.755 calculate D2E/DX2 analytically ! ! D38 D(12,13,14,16) 83.2715 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 2.578204 1.036312 -0.299358 2 6 0 1.512445 1.369806 0.466362 3 6 0 0.517801 0.378182 0.867196 4 6 0 0.709297 -0.994953 0.408524 5 6 0 1.862787 -1.281767 -0.438698 6 6 0 2.760361 -0.322929 -0.766077 7 1 0 3.324397 1.775704 -0.590633 8 1 0 1.360251 2.391814 0.812145 9 1 0 1.975822 -2.308069 -0.789178 10 1 0 3.628860 -0.536202 -1.385407 11 8 0 -1.743923 1.448169 -1.210682 12 16 0 -2.046957 0.408667 -0.282934 13 8 0 -1.831158 -1.024407 -0.369853 14 6 0 -0.238330 -1.954709 0.639927 15 1 0 -0.225200 -2.912758 0.134490 16 1 0 -0.988569 -1.890413 1.420457 17 6 0 -0.625917 0.764905 1.523709 18 1 0 -1.229689 0.078050 2.105209 19 1 0 -0.796598 1.798730 1.796332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457487 1.460583 0.000000 4 C 2.849552 2.498095 1.460326 0.000000 5 C 2.429964 2.823600 2.503952 1.459653 0.000000 6 C 1.448635 2.437530 2.861505 2.457268 1.353583 7 H 1.090113 2.136623 3.457645 3.938731 3.392273 8 H 2.134534 1.089600 2.183453 3.472296 3.913100 9 H 3.433318 3.913805 3.476398 2.182395 1.090371 10 H 2.180867 3.397224 3.948292 3.457237 2.138022 11 O 4.436318 3.663680 3.252360 3.822168 4.588777 12 S 4.667582 3.762257 2.810998 3.169417 4.262385 13 O 4.867649 4.196569 3.002524 2.657188 3.703540 14 C 4.214419 3.761348 2.462877 1.368458 2.455805 15 H 4.862349 4.633562 3.452418 2.150896 2.710786 16 H 4.923956 4.218340 2.778807 2.169932 3.457909 17 C 3.696434 2.460992 1.374284 2.474578 3.772739 18 H 4.604374 3.445831 2.162517 2.791012 4.228945 19 H 4.045057 2.698977 2.146834 3.463870 4.642968 6 7 8 9 10 6 C 0.000000 7 H 2.180178 0.000000 8 H 3.438157 2.491033 0.000000 9 H 2.134671 4.305262 5.003206 0.000000 10 H 1.087817 2.463590 4.306867 2.495504 0.000000 11 O 4.860353 5.116601 3.823374 5.303159 5.730188 12 S 4.886611 5.551118 4.091593 4.880542 5.858594 13 O 4.661664 5.871040 4.822113 4.039396 5.575078 14 C 3.692114 5.303139 4.634370 2.658886 4.590131 15 H 4.053616 5.925125 5.577755 2.462378 4.776178 16 H 4.614370 6.007209 4.921835 3.720824 5.570225 17 C 4.230057 4.593162 2.664211 4.643454 5.315916 18 H 4.932096 5.557813 3.705847 4.934202 6.013918 19 H 4.870249 4.762428 2.443843 5.589005 5.929591 11 12 13 14 15 11 O 0.000000 12 S 1.425872 0.000000 13 O 2.613089 1.451835 0.000000 14 C 4.155857 3.115823 2.102908 0.000000 15 H 4.809750 3.811155 2.529690 1.083280 0.000000 16 H 4.317358 3.050819 2.159892 1.084536 1.811527 17 C 3.032109 2.325988 2.870509 2.885757 3.951671 18 H 3.624472 2.545675 2.775447 2.694801 3.719901 19 H 3.172137 2.796251 3.705776 3.967019 5.028551 16 17 18 19 16 H 0.000000 17 C 2.681956 0.000000 18 H 2.098064 1.083721 0.000000 19 H 3.713208 1.082705 1.801031 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 -2.515613 -1.171075 -0.231323 2 6 0 -1.427847 -1.402052 0.541208 3 6 0 -0.489716 -0.335276 0.880624 4 6 0 -0.762858 0.998496 0.352423 5 6 0 -1.935999 1.173604 -0.498262 6 6 0 -2.778677 0.148955 -0.766916 7 1 0 -3.219615 -1.966362 -0.476773 8 1 0 -1.214875 -2.393976 0.938647 9 1 0 -2.110153 2.171806 -0.900968 10 1 0 -3.661707 0.279110 -1.388740 11 8 0 1.817578 -1.382072 -1.158605 12 16 0 2.065637 -0.279388 -0.289315 13 8 0 1.766987 1.132373 -0.449207 14 6 0 0.129166 2.021861 0.524740 15 1 0 0.057764 2.949563 -0.030028 16 1 0 0.886496 2.041962 1.300797 17 6 0 0.678299 -0.620617 1.546189 18 1 0 1.244879 0.129450 2.085484 19 1 0 0.909973 -1.627125 1.871024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575512 0.8107103 0.6888282 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 341.0604127768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Exercise 3 TS comp\DA2ndTSfromfrozenSJ1815.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824678342E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-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=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-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 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -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 -- -0.39985 -0.37827 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058301 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243018 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808430 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141905 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079280 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209057 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838215 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856483 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846398 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.621885 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808485 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.645438 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101477 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852581 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848872 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529634 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826681 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826406 Mulliken charges: 1 1 C -0.058301 2 C -0.243018 3 C 0.191570 4 C -0.141905 5 C -0.079280 6 C -0.209057 7 H 0.142547 8 H 0.161785 9 H 0.143517 10 H 0.153602 11 O -0.621885 12 S 1.191515 13 O -0.645438 14 C -0.101477 15 H 0.147419 16 H 0.151128 17 C -0.529634 18 H 0.173319 19 H 0.173594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084246 2 C -0.081233 3 C 0.191570 4 C -0.141905 5 C 0.064236 6 C -0.055455 11 O -0.621885 12 S 1.191515 13 O -0.645438 14 C 0.197070 17 C -0.182722 APT charges: 1 1 C 0.092195 2 C -0.377285 3 C 0.421826 4 C -0.389337 5 C 0.002292 6 C -0.388861 7 H 0.172865 8 H 0.181022 9 H 0.161265 10 H 0.194631 11 O -0.584879 12 S 1.084146 13 O -0.518845 14 C 0.035420 15 H 0.187667 16 H 0.133636 17 C -0.820334 18 H 0.186399 19 H 0.226168 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265060 2 C -0.196263 3 C 0.421826 4 C -0.389337 5 C 0.163558 6 C -0.194229 11 O -0.584879 12 S 1.084146 13 O -0.518845 14 C 0.356723 17 C -0.407767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3980 Z= 2.4957 Tot= 2.8932 N-N= 3.410604127768D+02 E-N=-6.107011052027D+02 KE=-3.438846803466D+01 Exact polarizability: 132.268 0.509 127.165 18.903 -2.747 59.991 Approx polarizability: 99.478 5.262 124.275 19.025 1.581 50.906 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 --- -333.6219 -1.1361 -0.4065 -0.0127 0.9590 1.0813 Low frequencies --- 2.1285 63.4829 84.1291 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2532507 16.0761562 44.7133239 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 -- -333.6219 63.4829 84.1291 Red. masses -- 7.0657 7.4407 5.2903 Frc consts -- 0.4634 0.0177 0.0221 IR Inten -- 32.7210 1.6160 0.0350 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.12 -0.06 0.00 -0.22 0.04 0.20 2 6 -0.01 -0.02 -0.02 0.03 0.01 0.15 -0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 0.02 0.10 -0.06 -0.05 -0.01 4 6 -0.03 0.07 0.04 0.06 -0.01 0.02 0.01 -0.06 -0.08 5 6 -0.05 0.01 -0.01 0.16 -0.09 -0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 -0.11 -0.18 -0.06 -0.01 -0.01 7 1 0.00 -0.01 -0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 8 1 0.00 -0.02 -0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 9 1 -0.05 0.00 -0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 10 1 0.00 -0.04 -0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 11 8 0.03 -0.05 -0.02 -0.42 0.14 -0.16 0.17 0.14 -0.16 12 16 0.09 -0.01 -0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 13 8 0.30 -0.10 -0.15 0.08 0.04 0.14 0.11 0.04 0.13 14 6 -0.32 0.17 0.22 0.01 0.02 0.07 -0.01 -0.06 -0.03 15 1 -0.44 0.26 0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 16 1 0.05 0.00 -0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 17 6 -0.22 0.01 0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 18 1 0.03 0.04 -0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 19 1 -0.15 0.02 0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1509 176.7756 224.0160 Red. masses -- 6.5579 8.9279 4.8678 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6425 1.3624 19.2485 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 -0.14 0.03 0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 -0.06 -0.08 -0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 0.03 -0.15 -0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 0.08 -0.11 -0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 0.11 -0.05 -0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 -0.03 0.04 0.02 -0.02 0.03 0.06 7 1 -0.01 0.08 -0.03 -0.27 0.11 0.19 0.08 -0.03 -0.24 8 1 -0.25 0.06 0.29 -0.09 -0.10 -0.12 -0.03 -0.08 -0.09 9 1 0.25 0.00 -0.11 0.24 -0.07 -0.18 0.00 0.03 0.16 10 1 0.32 0.01 -0.36 -0.04 0.10 0.05 -0.08 0.10 0.16 11 8 0.21 -0.10 0.04 -0.31 -0.05 0.38 0.01 0.11 -0.06 12 16 -0.08 0.07 -0.10 0.10 0.18 -0.03 -0.02 0.06 -0.01 13 8 -0.28 0.01 -0.18 0.10 0.16 -0.18 0.05 0.06 -0.11 14 6 0.04 -0.03 0.19 0.03 -0.11 0.09 0.20 -0.15 -0.20 15 1 0.06 0.00 0.23 0.01 -0.03 0.21 0.27 -0.22 -0.34 16 1 0.02 -0.08 0.20 0.03 -0.19 0.09 0.15 -0.06 -0.15 17 6 -0.02 -0.08 0.06 0.01 -0.16 -0.08 -0.20 -0.03 0.31 18 1 0.08 -0.12 0.01 -0.01 -0.20 0.00 -0.14 -0.01 0.19 19 1 -0.02 -0.10 0.00 0.04 -0.19 -0.19 -0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7047 295.1836 304.7230 Red. masses -- 3.9087 14.1889 9.0940 Frc consts -- 0.1357 0.7284 0.4975 IR Inten -- 0.1976 60.1692 71.1023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 2 6 0.15 -0.05 -0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 3 6 0.09 -0.02 -0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 4 6 0.10 -0.02 -0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 5 6 0.14 -0.04 -0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 6 6 -0.04 0.04 0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 7 1 -0.12 0.07 0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 8 1 0.28 -0.10 -0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 9 1 0.27 -0.09 -0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 10 1 -0.14 0.07 0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 11 8 0.06 -0.01 -0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 12 16 -0.12 -0.01 0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 13 8 -0.08 -0.01 0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 14 6 -0.02 0.04 0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 15 1 -0.04 0.09 0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 16 1 -0.07 0.01 0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 17 6 -0.04 0.04 0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 18 1 -0.07 0.08 0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 19 1 -0.05 0.07 0.24 0.01 0.00 0.07 -0.02 0.27 0.36 10 11 12 A A A Frequencies -- 348.7982 420.3202 434.7405 Red. masses -- 2.7518 2.6373 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2825 2.7070 9.3384 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 0.03 0.03 -0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 0.06 0.01 0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 0.05 0.01 0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 0.02 0.02 0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.02 0.02 0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 8 1 0.03 0.01 -0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 9 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 10 1 0.02 0.04 0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 11 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 12 16 0.03 0.01 -0.02 0.02 0.00 0.01 0.01 0.00 -0.01 13 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 14 6 -0.10 0.17 -0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 15 1 -0.29 0.05 -0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 16 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 17 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 18 1 0.12 -0.43 0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 19 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0579 490.1021 558.0287 Red. masses -- 2.8208 4.8932 6.7869 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1148 0.6698 1.6889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 8 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 9 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 10 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 11 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 12 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 13 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 14 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 15 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 16 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 17 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 19 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.9024 711.0959 747.8015 Red. masses -- 1.1927 2.2602 1.1285 Frc consts -- 0.3472 0.6734 0.3718 IR Inten -- 23.6128 0.2208 5.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.10 -0.04 -0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 8 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 9 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 10 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 11 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 12 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 14 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 15 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 16 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 17 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 18 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 19 20 21 A A A Frequencies -- 812.5965 821.9264 853.9957 Red. masses -- 1.2638 5.8125 2.9231 Frc consts -- 0.4917 2.3135 1.2560 IR Inten -- 41.5005 3.1831 32.6920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 8 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 9 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 10 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 11 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 12 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 13 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 14 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 15 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 16 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 17 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0648 898.2547 948.7434 Red. masses -- 2.8805 1.9732 1.5130 Frc consts -- 1.3566 0.9380 0.8024 IR Inten -- 59.5732 43.8051 4.0252 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 0.07 0.05 -0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 -0.03 0.04 0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 0.04 -0.06 -0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 0.02 -0.05 0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 -0.02 0.02 0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 -0.03 0.02 0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 8 1 -0.19 0.19 0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 9 1 0.31 -0.11 -0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 10 1 0.26 0.00 -0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 11 8 0.02 0.13 0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 12 16 -0.04 0.04 -0.03 0.02 -0.03 0.02 0.00 0.00 0.00 13 8 0.01 -0.21 0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 14 6 -0.05 -0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 15 1 0.08 -0.15 -0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 16 1 -0.01 -0.10 -0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 17 6 -0.07 0.05 -0.05 0.04 0.00 0.01 0.04 0.09 0.02 18 1 0.20 -0.02 -0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 19 1 -0.03 -0.02 -0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 958.9969 962.0459 985.2733 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9134 2.9365 2.9914 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 8 1 -0.06 0.16 0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 9 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 10 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 11 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 14 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 15 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 16 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 17 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 19 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4544 1054.7915 1106.2010 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2725 6.1919 5.1999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 8 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 9 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 10 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 11 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 12 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 13 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 14 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 15 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 16 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 17 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 19 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2181 1185.7471 1194.5111 Red. masses -- 1.3588 13.4985 1.0618 Frc consts -- 1.0907 11.1820 0.8926 IR Inten -- 6.2874 185.3765 2.8600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 8 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 9 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 10 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 11 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 12 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 13 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 14 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 15 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 16 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 17 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7799 1307.3508 1322.7618 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4717 20.4072 25.6517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 7 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 8 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 9 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 10 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 15 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 16 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 17 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 18 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 19 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 37 38 39 A A A Frequencies -- 1359.2662 1382.5856 1446.7423 Red. masses -- 1.8926 1.9372 6.5341 Frc consts -- 2.0602 2.1818 8.0578 IR Inten -- 5.7077 10.9855 22.7722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 8 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 9 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 10 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 15 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 16 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 17 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 18 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 19 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.2046 1650.0874 1661.8247 Red. masses -- 8.4137 9.6649 9.8387 Frc consts -- 12.3001 15.5047 16.0088 IR Inten -- 116.2032 76.1929 9.7590 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 8 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 10 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 14 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 15 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 16 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 17 6 -0.21 0.10 -0.20 -0.32 0.07 -0.20 -0.08 0.01 -0.05 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 19 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5356 2708.0691 2717.0975 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0520 4.7361 4.7625 IR Inten -- 37.1725 39.7823 50.7744 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 8 1 0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 0.06 -0.02 9 1 -0.10 0.13 -0.10 0.01 -0.05 0.02 0.00 0.01 0.00 10 1 -0.08 0.22 -0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 15 1 -0.01 0.02 -0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 16 1 0.01 0.01 -0.02 -0.56 -0.06 -0.56 -0.01 0.00 -0.01 17 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.02 0.08 0.02 18 1 -0.01 0.01 0.01 0.00 0.01 0.00 -0.44 -0.52 -0.42 19 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 -0.53 0.20 46 47 48 A A A Frequencies -- 2744.2755 2747.3632 2756.1459 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8525 53.2111 80.5885 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 8 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 9 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 10 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 16 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7755 2765.5194 2775.8988 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7822 IR Inten -- 212.2686 203.1891 125.3812 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 2 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 6 6 0.02 0.00 0.01 -0.05 0.00 -0.03 0.01 0.00 0.01 7 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 -0.08 -0.09 -0.03 8 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 0.03 -0.15 0.06 9 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 -0.01 0.08 -0.03 10 1 -0.22 0.03 -0.16 0.59 -0.08 0.41 -0.10 0.01 -0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.05 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 15 1 0.04 -0.61 0.36 0.02 -0.24 0.14 -0.01 0.15 -0.09 16 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 0.09 0.00 0.10 17 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.04 18 1 0.03 0.04 0.03 0.10 0.13 0.09 0.29 0.39 0.27 19 1 0.02 -0.08 0.03 0.05 -0.21 0.07 0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.799652226.123412620.01627 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03326 Z -0.02943 0.03286 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): 1.65755 0.81071 0.68883 1 imaginary frequencies ignored. Zero-point vibrational energy 346558.9 (Joules/Mol) 82.82956 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.04 165.68 254.34 322.31 (Kelvin) 349.20 424.70 438.43 501.84 604.75 625.49 644.65 705.15 802.88 1011.32 1023.11 1075.92 1169.14 1182.57 1228.71 1286.36 1292.39 1365.03 1379.78 1384.17 1417.59 1492.66 1517.61 1591.57 1679.36 1706.02 1718.63 1831.24 1880.98 1903.16 1955.68 1989.23 2081.54 2266.37 2374.10 2390.99 2497.05 3896.30 3909.29 3948.40 3952.84 3965.47 3973.57 3978.96 3993.89 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 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= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.778 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 0.721136D-44 -44.141983 -101.640672 Total V=0 0.373621D+17 16.572431 38.159433 Vib (Bot) 0.933804D-58 -58.029744 -133.618424 Vib (Bot) 1 0.325153D+01 0.512088 1.179126 Vib (Bot) 2 0.244634D+01 0.388517 0.894594 Vib (Bot) 3 0.177665D+01 0.249601 0.574728 Vib (Bot) 4 0.113744D+01 0.055930 0.128784 Vib (Bot) 5 0.881492D+00 -0.054782 -0.126140 Vib (Bot) 6 0.806899D+00 -0.093181 -0.214557 Vib (Bot) 7 0.646002D+00 -0.189766 -0.436953 Vib (Bot) 8 0.622428D+00 -0.205911 -0.474127 Vib (Bot) 9 0.529370D+00 -0.276241 -0.636068 Vib (Bot) 10 0.417649D+00 -0.379188 -0.873113 Vib (Bot) 11 0.399301D+00 -0.398699 -0.918039 Vib (Bot) 12 0.383337D+00 -0.416419 -0.958840 Vib (Bot) 13 0.338279D+00 -0.470725 -1.083884 Vib (Bot) 14 0.279055D+00 -0.554310 -1.276346 Vib (V=0) 0.483805D+03 2.684670 6.181682 Vib (V=0) 1 0.378975D+01 0.578611 1.332300 Vib (V=0) 2 0.299692D+01 0.476675 1.097584 Vib (V=0) 3 0.234566D+01 0.370266 0.852569 Vib (V=0) 4 0.174249D+01 0.241170 0.555315 Vib (V=0) 5 0.151342D+01 0.179961 0.414374 Vib (V=0) 6 0.144926D+01 0.161145 0.371050 Vib (V=0) 7 0.131690D+01 0.119551 0.275277 Vib (V=0) 8 0.129838D+01 0.113403 0.261120 Vib (V=0) 9 0.122817D+01 0.089259 0.205526 Vib (V=0) 10 0.115148D+01 0.061258 0.141051 Vib (V=0) 11 0.113988D+01 0.056858 0.130920 Vib (V=0) 12 0.113004D+01 0.053093 0.122251 Vib (V=0) 13 0.110368D+01 0.042844 0.098652 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902084D+06 5.955247 13.712463 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000756 0.000000752 0.000001644 2 6 0.000001363 0.000000462 -0.000001081 3 6 -0.000003492 -0.000000734 0.000007164 4 6 -0.000003816 -0.000007484 -0.000000641 5 6 0.000000422 0.000003658 -0.000002485 6 6 -0.000000992 -0.000002357 0.000000470 7 1 -0.000000324 0.000000216 -0.000000402 8 1 -0.000000654 0.000000217 -0.000000848 9 1 0.000000226 -0.000000043 0.000000315 10 1 0.000000303 -0.000000168 0.000000308 11 8 -0.000001102 -0.000000184 -0.000000392 12 16 0.000013607 -0.000002308 0.000000414 13 8 -0.000005987 0.000001967 0.000006278 14 6 0.000002949 0.000009832 -0.000007787 15 1 0.000000759 -0.000000974 0.000002131 16 1 0.000000478 -0.000000246 0.000000382 17 6 -0.000003384 -0.000002588 -0.000005780 18 1 0.000000917 0.000001117 0.000000834 19 1 -0.000000517 -0.000001136 -0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013607 RMS 0.000003429 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024801 RMS 0.000005441 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 0.00570 0.00721 0.00855 0.01086 Eigenvalues --- 0.01743 0.01939 0.02224 0.02275 0.02325 Eigenvalues --- 0.02654 0.02794 0.03035 0.03348 0.04421 Eigenvalues --- 0.04701 0.06346 0.07710 0.08081 0.09198 Eigenvalues --- 0.10039 0.10325 0.10876 0.10939 0.11149 Eigenvalues --- 0.11335 0.14455 0.14791 0.14965 0.16513 Eigenvalues --- 0.20287 0.25756 0.26242 0.26277 0.26510 Eigenvalues --- 0.27069 0.27437 0.27629 0.28034 0.28987 Eigenvalues --- 0.31705 0.40337 0.42209 0.44219 0.47923 Eigenvalues --- 0.50036 0.63857 0.64172 0.69271 0.71115 Eigenvalues --- 0.94122 Eigenvectors required to have negative eigenvalues: R15 D19 D17 D27 D30 1 -0.75814 0.31630 0.25885 -0.22524 -0.18570 R14 A19 R7 D18 R6 1 0.15560 -0.13646 0.13097 -0.11358 -0.10641 Angle between quadratic step and forces= 78.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015322 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 0.00000 0.00000 0.00002 0.00002 2.75963 R7 2.59702 0.00000 0.00000 -0.00001 -0.00001 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58601 -0.00001 0.00000 -0.00003 -0.00003 2.58598 R10 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R14 2.74357 0.00000 0.00000 -0.00002 -0.00002 2.74355 R15 3.97392 -0.00001 0.00000 0.00021 0.00021 3.97413 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R19 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10226 0.00000 0.00000 -0.00001 -0.00001 2.10224 A9 2.12207 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06087 A11 2.11244 -0.00002 0.00000 0.00000 0.00000 2.11244 A12 2.10316 0.00002 0.00000 0.00002 0.00002 2.10318 A13 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 A20 2.11824 -0.00002 0.00000 -0.00007 -0.00007 2.11817 A21 1.70424 -0.00002 0.00000 0.00004 0.00004 1.70428 A22 2.13291 0.00001 0.00000 0.00002 0.00002 2.13293 A23 2.16415 -0.00001 0.00000 0.00000 0.00000 2.16416 A24 1.74811 0.00001 0.00000 0.00008 0.00008 1.74819 A25 1.36473 0.00000 0.00000 -0.00013 -0.00013 1.36460 A26 1.97862 0.00000 0.00000 -0.00002 -0.00002 1.97860 A27 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A28 2.11786 0.00000 0.00000 0.00001 0.00001 2.11786 A29 1.96302 0.00000 0.00000 -0.00002 -0.00002 1.96300 D1 0.01471 0.00000 0.00000 0.00001 0.00001 0.01472 D2 -3.12844 0.00000 0.00000 0.00004 0.00004 -3.12840 D3 -3.13225 0.00000 0.00000 -0.00002 -0.00002 -3.13227 D4 0.00778 0.00000 0.00000 0.00001 0.00001 0.00780 D5 -0.00156 0.00000 0.00000 0.00001 0.00001 -0.00155 D6 3.13266 0.00000 0.00000 0.00000 0.00000 3.13267 D7 -3.13798 0.00000 0.00000 0.00003 0.00003 -3.13795 D8 -0.00376 0.00000 0.00000 0.00003 0.00003 -0.00373 D9 -0.00306 0.00000 0.00000 0.00000 0.00000 -0.00306 D10 -3.02151 0.00000 0.00000 0.00006 0.00006 -3.02145 D11 3.14003 0.00000 0.00000 -0.00003 -0.00003 3.14000 D12 0.12157 0.00000 0.00000 0.00003 0.00003 0.12161 D13 -0.02039 0.00000 0.00000 -0.00002 -0.00002 -0.02041 D14 -3.03838 0.00000 0.00000 -0.00006 -0.00006 -3.03844 D15 2.99658 0.00000 0.00000 -0.00009 -0.00009 2.99649 D16 -0.02141 0.00000 0.00000 -0.00013 -0.00013 -0.02154 D17 -2.79859 0.00000 0.00000 -0.00003 -0.00003 -2.79862 D18 -0.04711 0.00000 0.00000 -0.00005 -0.00005 -0.04716 D19 0.47116 0.00000 0.00000 0.00004 0.00004 0.47120 D20 -3.06054 0.00000 0.00000 0.00002 0.00002 -3.06052 D21 0.03409 0.00000 0.00000 0.00004 0.00004 0.03413 D22 -3.11819 0.00000 0.00000 0.00002 0.00002 -3.11818 D23 3.05276 0.00000 0.00000 0.00008 0.00008 3.05284 D24 -0.09952 0.00000 0.00000 0.00005 0.00005 -0.09946 D25 1.03567 -0.00001 0.00000 -0.00005 -0.00005 1.03562 D26 2.90580 0.00000 0.00000 0.00008 0.00008 2.90588 D27 -0.37598 0.00000 0.00000 0.00008 0.00008 -0.37590 D28 -1.97934 -0.00001 0.00000 -0.00009 -0.00009 -1.97943 D29 -0.10921 0.00000 0.00000 0.00004 0.00004 -0.10917 D30 2.89219 0.00000 0.00000 0.00004 0.00004 2.89224 D31 -0.02332 0.00000 0.00000 -0.00004 -0.00004 -0.02336 D32 3.12595 0.00000 0.00000 -0.00003 -0.00003 3.12592 D33 3.12943 0.00000 0.00000 -0.00001 -0.00001 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 1.78193 0.00000 0.00000 -0.00038 -0.00038 1.78155 D36 -0.69776 0.00001 0.00000 0.00048 0.00048 -0.69728 D37 -2.87552 0.00000 0.00000 0.00042 0.00042 -2.87509 D38 1.45336 0.00001 0.00000 0.00047 0.00047 1.45383 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000859 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-4.700652D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4259 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4518 -DE/DX = 0.0 ! ! R15 R(13,14) 2.1029 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6002 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4504 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.5858 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0795 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.0341 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.5021 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6826 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9645 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8864 -DE/DX = 0.0 ! ! A19 A(11,12,13) 130.4712 -DE/DX = 0.0 ! ! A20 A(12,13,14) 121.3664 -DE/DX = 0.0 ! ! A21 A(4,14,13) 97.6457 -DE/DX = 0.0 ! ! A22 A(4,14,15) 122.2065 -DE/DX = 0.0 ! ! A23 A(4,14,16) 123.9969 -DE/DX = 0.0 ! ! A24 A(13,14,15) 100.1592 -DE/DX = 0.0 ! ! A25 A(13,14,16) 78.1932 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3664 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.7953 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.3442 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.4727 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8429 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2463 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4649 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4459 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0893 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4883 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.793 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2154 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1752 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.1199 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9103 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 6.9656 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1683 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -174.0865 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 171.6914 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -1.2268 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -160.3476 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -2.699 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 26.9955 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -175.3559 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.953 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.6593 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.9104 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -5.7019 -DE/DX = 0.0 ! ! D25 D(3,4,14,13) 59.3394 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.4901 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -21.5423 -DE/DX = 0.0 ! ! D28 D(5,4,14,13) -113.4079 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -6.2572 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.7105 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.336 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.1037 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.303 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2573 -DE/DX = 0.0 ! ! D35 D(11,12,13,14) 102.0971 -DE/DX = 0.0 ! ! D36 D(12,13,14,4) -39.9788 -DE/DX = 0.0 ! ! D37 D(12,13,14,15) -164.755 -DE/DX = 0.0 ! ! D38 D(12,13,14,16) 83.2715 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C8H8O2S1|SJ1815|07-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.5782039563,1.0363115353,-0.299357595|C,1.5 124451416,1.3698060994,0.4663622425|C,0.517800901,0.3781817327,0.86719 56537|C,0.7092972261,-0.9949533091,0.408523552|C,1.8627872562,-1.28176 72286,-0.4386980044|C,2.7603608588,-0.3229286625,-0.7660770812|H,3.324 3966521,1.7757038138,-0.5906325364|H,1.3602505563,2.3918138486,0.81214 51733|H,1.9758218313,-2.3080694549,-0.7891779773|H,3.6288600513,-0.536 2019792,-1.385407291|O,-1.7439227876,1.4481692612,-1.2106824545|S,-2.0 469569028,0.4086670993,-0.2829343594|O,-1.8311579852,-1.0244068871,-0. 3698532443|C,-0.2383300054,-1.954709241,0.6399274664|H,-0.2251995883,- 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 18:16:20 2018.