Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14164. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Exercise 3 TS comp\SJ1815ExoDA2ndC=C-C=CTS(3).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65015 -0.88235 0. C -1.28891 -1.97901 0.47258 C -0.7347 -3.32033 0.30355 C 0.53362 -3.44095 -0.40822 C 1.15506 -2.22388 -0.91853 C 0.6022 -1.00432 -0.71656 H -1.05601 0.11938 0.14236 H -2.23117 -1.89772 1.01296 H 2.09337 -2.33772 -1.46269 H 1.07154 -0.09337 -1.08113 O -0.10192 -2.77554 -1.92749 S -1.40202 -2.40068 -1.39539 O -2.01945 -1.11346 -1.36927 C 1.04715 -4.67075 -0.72796 H 1.86113 -4.78938 -1.43361 H 0.7884 -5.58847 -0.21249 C -1.45954 -4.42476 0.6734 H -1.00416 -5.38657 0.88538 H -2.43973 -4.33949 1.12504 Add virtual bond connecting atoms O11 and C4 Dist= 3.36D+00. Add virtual bond connecting atoms O11 and C5 Dist= 3.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.7762 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.3705 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.7036 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0877 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4539 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4279 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0851 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8245 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6458 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6093 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3788 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0022 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4952 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6108 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1582 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 94.315 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 120.9027 calculate D2E/DX2 analytically ! ! A13 A(5,4,14) 120.4926 calculate D2E/DX2 analytically ! ! A14 A(11,4,14) 105.704 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 121.6884 calculate D2E/DX2 analytically ! ! A16 A(4,5,9) 116.9992 calculate D2E/DX2 analytically ! ! A17 A(6,5,9) 121.3092 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 94.5155 calculate D2E/DX2 analytically ! ! A19 A(9,5,11) 107.7867 calculate D2E/DX2 analytically ! ! A20 A(1,6,5) 120.1831 calculate D2E/DX2 analytically ! ! A21 A(1,6,10) 117.9391 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 121.8777 calculate D2E/DX2 analytically ! ! A23 A(4,11,12) 95.941 calculate D2E/DX2 analytically ! ! A24 A(5,11,12) 111.0712 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 128.7399 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 122.1098 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 124.0101 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.3436 calculate D2E/DX2 analytically ! ! A29 A(3,17,18) 122.9932 calculate D2E/DX2 analytically ! ! A30 A(3,17,19) 121.833 calculate D2E/DX2 analytically ! ! A31 A(18,17,19) 111.6106 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1541 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9851 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8953 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0643 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2792 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6089 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7683 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3435 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.575 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.5959 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.4549 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.5242 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8074 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -61.9832 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -173.176 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,5) 172.1309 calculate D2E/DX2 analytically ! ! D17 D(17,3,4,11) 110.9551 calculate D2E/DX2 analytically ! ! D18 D(17,3,4,14) -0.2378 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,18) -158.8375 calculate D2E/DX2 analytically ! ! D20 D(2,3,17,19) -1.9241 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 28.4323 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -174.6544 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.6924 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -178.9463 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 174.0936 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -6.5451 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) 6.8558 calculate D2E/DX2 analytically ! ! D28 D(14,4,11,12) 130.6511 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,15) 166.3763 calculate D2E/DX2 analytically ! ! D30 D(3,4,14,16) -22.5901 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -5.8146 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 165.219 calculate D2E/DX2 analytically ! ! D33 D(11,4,14,15) 61.3431 calculate D2E/DX2 analytically ! ! D34 D(11,4,14,16) -127.6233 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -1.1693 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,10) 178.9471 calculate D2E/DX2 analytically ! ! D37 D(9,5,6,1) 179.4968 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,10) -0.3868 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,1) 65.4998 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,10) -114.3838 calculate D2E/DX2 analytically ! ! D41 D(6,5,11,12) -43.0159 calculate D2E/DX2 analytically ! ! D42 D(9,5,11,12) -167.96 calculate D2E/DX2 analytically ! ! D43 D(4,11,12,13) 122.0787 calculate D2E/DX2 analytically ! ! D44 D(5,11,12,13) 73.3375 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 105 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650155 -0.882353 0.000000 2 6 0 -1.288906 -1.979015 0.472582 3 6 0 -0.734705 -3.320331 0.303549 4 6 0 0.533624 -3.440946 -0.408215 5 6 0 1.155060 -2.223882 -0.918526 6 6 0 0.602198 -1.004319 -0.716557 7 1 0 -1.056011 0.119379 0.142356 8 1 0 -2.231167 -1.897718 1.012962 9 1 0 2.093365 -2.337717 -1.462693 10 1 0 1.071541 -0.093369 -1.081130 11 8 0 -0.101916 -2.775540 -1.927492 12 16 0 -1.402022 -2.400676 -1.395393 13 8 0 -2.019448 -1.113463 -1.369267 14 6 0 1.047147 -4.670747 -0.727964 15 1 0 1.861131 -4.789385 -1.433609 16 1 0 0.788402 -5.588469 -0.212491 17 6 0 -1.459545 -4.424764 0.673396 18 1 0 -1.004163 -5.386572 0.885375 19 1 0 -2.439726 -4.339490 1.125037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354254 0.000000 3 C 2.458257 1.461109 0.000000 4 C 2.848573 2.496930 1.459388 0.000000 5 C 2.429443 2.822784 2.503374 1.458713 0.000000 6 C 1.448005 2.437285 2.862139 2.457016 1.354172 7 H 1.090161 2.136948 3.458443 3.937764 3.391928 8 H 2.134633 1.089255 2.183230 3.470643 3.911977 9 H 3.432850 3.913274 3.476078 2.182162 1.090639 10 H 2.180728 3.397262 3.948816 3.456652 2.138341 11 O 2.756801 2.793520 2.382177 1.776198 1.703622 12 S 2.194933 1.918313 2.043889 2.409026 2.607168 13 O 1.950197 2.162240 3.052727 3.585941 3.393184 14 C 4.214581 3.760834 2.462243 1.370531 2.456646 15 H 4.860729 4.631898 3.451696 2.152207 2.710286 16 H 4.925660 4.220508 2.780396 2.171422 3.457364 17 C 3.695572 2.459905 1.371843 2.471943 3.770180 18 H 4.604042 3.444259 2.163442 2.797074 4.233073 19 H 4.052168 2.705906 2.149564 3.463965 4.644829 6 7 8 9 10 6 C 0.000000 7 H 2.179469 0.000000 8 H 3.437638 2.491511 0.000000 9 H 2.135005 4.304889 5.002404 0.000000 10 H 1.087670 2.463464 4.306829 2.495358 0.000000 11 O 2.258177 3.684444 3.735044 2.286260 3.047519 12 S 2.535257 2.972385 2.596271 3.496602 3.397196 13 O 2.703881 2.175573 2.516922 4.292174 3.267695 14 C 3.693346 5.303399 4.633342 2.660344 4.591047 15 H 4.052876 5.923626 5.576231 2.462814 4.774962 16 H 4.615537 6.008935 4.923533 3.719317 5.570532 17 C 4.228735 4.592829 2.663957 4.641316 5.314672 18 H 4.934645 5.556101 3.700530 4.940002 6.016119 19 H 4.875257 4.770937 2.453224 5.590381 5.935125 11 12 13 14 15 11 O 0.000000 12 S 1.453935 0.000000 13 O 2.598277 1.427870 0.000000 14 C 2.520124 3.405453 4.740205 0.000000 15 H 2.855354 4.044201 5.345600 1.083780 0.000000 16 H 3.412692 4.044656 5.408126 1.083917 1.811191 17 C 3.365667 2.894845 3.930735 2.882329 3.949596 18 H 3.942558 3.778329 4.936970 2.706130 3.734197 19 H 4.150811 3.344906 4.099443 3.962528 5.024584 16 17 18 19 16 H 0.000000 17 C 2.681841 0.000000 18 H 2.111720 1.085073 0.000000 19 H 3.710760 1.082592 1.792947 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 -1.460444 -0.145423 -1.057175 2 6 0 -0.676839 0.950985 -0.923548 3 6 0 0.730026 0.845089 -0.543606 4 6 0 1.263428 -0.491051 -0.298601 5 6 0 0.359126 -1.628055 -0.430152 6 6 0 -0.933294 -1.469727 -0.802127 7 1 0 -2.505288 -0.066171 -1.357961 8 1 0 -1.063912 1.951305 -1.113311 9 1 0 0.773048 -2.616147 -0.225613 10 1 0 -1.605723 -2.316817 -0.917469 11 8 0 0.169153 -0.824722 1.060114 12 16 0 -0.632352 0.378617 0.906845 13 8 0 -2.039264 0.493777 0.692014 14 6 0 2.530472 -0.663618 0.194526 15 1 0 2.871708 -1.614904 0.585924 16 1 0 3.320655 0.073156 0.107057 17 6 0 1.468658 1.972331 -0.287290 18 1 0 2.552702 1.990957 -0.330718 19 1 0 1.048527 2.965120 -0.386616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8110846 1.3129176 1.0701544 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 368.5278615132 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) = 0.222064742527 A.U. after 21 cycles NFock= 20 Conv=0.72D-08 -V/T= 1.0063 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=1.50D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.64D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.45D-04 Max=6.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.14D-04 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=4.38D-05 Max=4.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.21D-05 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.16D-06 Max=2.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=9.37D-07 Max=9.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 49 RMS=2.38D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 30 RMS=6.94D-08 Max=5.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 4 RMS=1.86D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.14D-09 Max=4.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 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 -- -1.30173 -1.15164 -1.08132 -1.03274 -1.00314 Alpha occ. eigenvalues -- -0.90682 -0.86381 -0.80756 -0.76884 -0.71082 Alpha occ. eigenvalues -- -0.64705 -0.63723 -0.61133 -0.59899 -0.57667 Alpha occ. eigenvalues -- -0.56409 -0.54735 -0.53553 -0.50585 -0.49630 Alpha occ. eigenvalues -- -0.49369 -0.46402 -0.46056 -0.44712 -0.42432 Alpha occ. eigenvalues -- -0.37616 -0.33925 -0.32575 -0.31224 Alpha virt. eigenvalues -- -0.03021 -0.01316 0.00419 0.01524 0.05836 Alpha virt. eigenvalues -- 0.06586 0.09752 0.12087 0.12582 0.13306 Alpha virt. eigenvalues -- 0.15089 0.16053 0.17490 0.18686 0.19449 Alpha virt. eigenvalues -- 0.20017 0.20837 0.21280 0.21849 0.22290 Alpha virt. eigenvalues -- 0.22706 0.23036 0.24229 0.26872 0.27447 Alpha virt. eigenvalues -- 0.28306 0.29305 0.31537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801362 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.526656 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.958074 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.939253 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843449 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.517720 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 0.835326 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.786247 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847968 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.806604 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.549664 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.687336 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 6.738515 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.434068 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839153 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836972 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.377829 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830709 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 0.843096 Mulliken charges: 1 1 C 0.198638 2 C -0.526656 3 C 0.041926 4 C 0.060747 5 C 0.156551 6 C -0.517720 7 H 0.164674 8 H 0.213753 9 H 0.152032 10 H 0.193396 11 O -0.549664 12 S 1.312664 13 O -0.738515 14 C -0.434068 15 H 0.160847 16 H 0.163028 17 C -0.377829 18 H 0.169291 19 H 0.156904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.363312 2 C -0.312902 3 C 0.041926 4 C 0.060747 5 C 0.308583 6 C -0.324323 11 O -0.549664 12 S 1.312664 13 O -0.738515 14 C -0.110193 17 C -0.051633 APT charges: 1 1 C 0.198638 2 C -0.526656 3 C 0.041926 4 C 0.060747 5 C 0.156551 6 C -0.517720 7 H 0.164674 8 H 0.213753 9 H 0.152032 10 H 0.193396 11 O -0.549664 12 S 1.312664 13 O -0.738515 14 C -0.434068 15 H 0.160847 16 H 0.163028 17 C -0.377829 18 H 0.169291 19 H 0.156904 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.363312 2 C -0.312902 3 C 0.041926 4 C 0.060747 5 C 0.308583 6 C -0.324323 11 O -0.549664 12 S 1.312664 13 O -0.738515 14 C -0.110193 17 C -0.051633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1877 Y= -0.0815 Z= -0.5113 Tot= 1.2957 N-N= 3.685278615132D+02 E-N=-6.635449430223D+02 KE=-3.508278637646D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.685 -6.000 92.963 12.327 -0.244 47.840 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 0.097716509 0.087707423 0.019733548 2 6 -0.015037177 -0.052725911 0.084495251 3 6 -0.013769544 -0.071974243 0.085683259 4 6 0.065789660 -0.092760803 0.054269959 5 6 0.035401146 -0.015448377 -0.023224388 6 6 -0.015888890 0.076527671 0.049722942 7 1 0.000327002 0.006466021 0.004273033 8 1 -0.002002563 0.002066614 0.008285924 9 1 0.005384207 0.000545392 -0.000849150 10 1 -0.000096090 -0.000005968 0.000588233 11 8 0.019845395 0.004335593 -0.105782820 12 16 -0.134454924 -0.038421233 -0.119988495 13 8 -0.061487257 0.057658119 -0.078830535 14 6 0.011319735 0.011638251 0.018671625 15 1 -0.001888134 0.000095935 0.003830708 16 1 -0.005254526 0.003395285 -0.008039598 17 6 0.018103615 0.022282816 0.025639089 18 1 -0.003648915 -0.000663528 -0.014473932 19 1 -0.000359247 -0.000719058 -0.004004653 ------------------------------------------------------------------- Cartesian Forces: Max 0.134454924 RMS 0.047475781 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.335322699 RMS 0.081517076 Search for a saddle point. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.19163 -0.05757 -0.04054 -0.00321 0.00319 Eigenvalues --- 0.00532 0.00948 0.01164 0.01492 0.01684 Eigenvalues --- 0.02008 0.02124 0.02528 0.02735 0.04051 Eigenvalues --- 0.05939 0.08430 0.08587 0.09367 0.09895 Eigenvalues --- 0.10489 0.10721 0.11304 0.11725 0.12781 Eigenvalues --- 0.13126 0.13884 0.17739 0.17934 0.19222 Eigenvalues --- 0.21557 0.26359 0.26437 0.26457 0.26521 Eigenvalues --- 0.27359 0.27595 0.27869 0.28516 0.33103 Eigenvalues --- 0.35365 0.37962 0.42236 0.44401 0.50240 Eigenvalues --- 0.53771 0.63513 0.66527 0.70166 0.75478 Eigenvalues --- 3.08707 Eigenvectors required to have negative eigenvalues: A25 D27 A24 D28 R16 1 -0.64694 0.33851 -0.28281 0.27901 0.25405 D41 D42 R1 D44 D3 1 0.22883 0.17385 0.17247 -0.14576 0.13541 RFO step: Lambda0=3.423334499D-02 Lambda=-2.42760080D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.06634640 RMS(Int)= 0.00418268 Iteration 2 RMS(Cart)= 0.00426212 RMS(Int)= 0.00084235 Iteration 3 RMS(Cart)= 0.00002452 RMS(Int)= 0.00084224 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.13210 0.00000 0.07729 0.07734 2.63651 R2 2.73633 -0.00362 0.00000 -0.08449 -0.08434 2.65199 R3 2.06011 0.00638 0.00000 0.00193 0.00193 2.06203 R4 2.76110 0.04629 0.00000 0.00076 0.00055 2.76164 R5 2.05839 0.00600 0.00000 0.00215 0.00215 2.06054 R6 2.75784 0.03522 0.00000 0.00777 0.00766 2.76550 R7 2.59241 -0.02234 0.00000 -0.01760 -0.01760 2.57480 R8 2.75657 0.00009 0.00000 0.01543 0.01567 2.77224 R9 3.35653 0.20904 0.00000 0.07619 0.07710 3.43363 R10 2.58993 -0.01539 0.00000 -0.01215 -0.01215 2.57778 R11 2.55901 0.06082 0.00000 0.06936 0.06941 2.62842 R12 2.06101 0.00500 0.00000 0.00040 0.00040 2.06141 R13 3.21938 0.15623 0.00000 -0.10109 -0.10222 3.11716 R14 2.05540 -0.00024 0.00000 0.00418 0.00418 2.05958 R15 2.74754 0.10741 0.00000 0.12372 0.12372 2.87126 R16 2.69828 0.07712 0.00000 0.04854 0.04854 2.74682 R17 2.04805 -0.00392 0.00000 -0.00142 -0.00142 2.04663 R18 2.04831 -0.00544 0.00000 -0.00278 -0.00278 2.04552 R19 2.05049 -0.00377 0.00000 -0.00249 -0.00249 2.04800 R20 2.04580 -0.00140 0.00000 -0.00054 -0.00054 2.04526 A1 2.10878 0.00376 0.00000 -0.02704 -0.02800 2.08079 A2 2.12109 -0.00119 0.00000 -0.00197 -0.00150 2.11959 A3 2.05331 -0.00256 0.00000 0.02900 0.02947 2.08278 A4 2.12248 0.01425 0.00000 0.01823 0.01588 2.13837 A5 2.11846 -0.00844 0.00000 -0.02147 -0.02182 2.09664 A6 2.04207 -0.00610 0.00000 0.00179 0.00141 2.04348 A7 2.05098 -0.04427 0.00000 -0.00411 -0.00556 2.04541 A8 2.10304 0.02450 0.00000 -0.00076 -0.00010 2.10294 A9 2.12251 0.02273 0.00000 0.00129 0.00166 2.12417 A10 2.06225 0.02799 0.00000 -0.00585 -0.00679 2.05546 A11 1.64611 0.16250 0.00000 0.02094 0.02062 1.66673 A12 2.11015 0.02192 0.00000 -0.01043 -0.01009 2.10006 A13 2.10299 -0.04418 0.00000 0.01409 0.01459 2.11758 A14 1.84488 -0.13799 0.00000 0.02418 0.02451 1.86939 A15 2.12386 0.03695 0.00000 -0.01206 -0.01498 2.10889 A16 2.04202 -0.06846 0.00000 0.00863 0.00766 2.04968 A17 2.11725 0.03078 0.00000 0.00242 0.00162 2.11886 A18 1.64961 0.15430 0.00000 0.04330 0.04384 1.69345 A19 1.88123 -0.15174 0.00000 -0.01565 -0.01634 1.86489 A20 2.09759 -0.03893 0.00000 0.02743 0.02541 2.12300 A21 2.05842 0.01928 0.00000 0.02369 0.02308 2.08151 A22 2.12717 0.01972 0.00000 -0.05126 -0.05153 2.07564 A23 1.67449 0.33532 0.00000 0.02296 0.02406 1.69855 A24 1.93856 0.30340 0.00000 0.02481 0.02444 1.96299 A25 2.24693 -0.02513 0.00000 -0.15895 -0.15895 2.08798 A26 2.13122 0.00088 0.00000 0.00112 0.00111 2.13233 A27 2.16439 -0.00032 0.00000 0.00055 0.00055 2.16493 A28 1.97822 -0.00008 0.00000 -0.00099 -0.00099 1.97722 A29 2.14664 0.00228 0.00000 0.00503 0.00495 2.15159 A30 2.12639 0.00181 0.00000 0.00310 0.00302 2.12941 A31 1.94797 0.00083 0.00000 -0.00043 -0.00052 1.94746 D1 0.02014 0.00296 0.00000 0.07632 0.07644 0.09658 D2 3.14133 -0.01470 0.00000 -0.01052 -0.01018 3.13115 D3 -3.12231 0.01995 0.00000 0.07008 0.06979 -3.05253 D4 -0.00112 0.00229 0.00000 -0.01676 -0.01683 -0.01795 D5 -0.00487 0.00444 0.00000 0.04907 0.04975 0.04488 D6 3.13477 0.04340 0.00000 -0.03079 -0.03286 3.10190 D7 3.13755 -0.01191 0.00000 0.05509 0.05627 -3.08936 D8 -0.00600 0.02705 0.00000 -0.02477 -0.02634 -0.03233 D9 -0.01004 -0.00351 0.00000 -0.10447 -0.10496 -0.11500 D10 -3.02982 -0.03191 0.00000 -0.07191 -0.07302 -3.10284 D11 -3.13208 0.01345 0.00000 -0.02099 -0.02056 3.13055 D12 0.13132 -0.01495 0.00000 0.01157 0.01138 0.14270 D13 -0.01409 -0.00256 0.00000 0.01424 0.01340 -0.00069 D14 -1.08181 -0.09850 0.00000 0.07174 0.07047 -1.01134 D15 -3.02249 -0.04792 0.00000 0.03176 0.03029 -2.99220 D16 3.00425 0.02623 0.00000 -0.01886 -0.01909 2.98516 D17 1.93653 -0.06971 0.00000 0.03863 0.03797 1.97450 D18 -0.00415 -0.01913 0.00000 -0.00134 -0.00220 -0.00635 D19 -2.77224 0.00014 0.00000 -0.04171 -0.04154 -2.81377 D20 -0.03358 0.01561 0.00000 -0.01785 -0.01765 -0.05123 D21 0.49624 -0.02472 0.00000 -0.00741 -0.00761 0.48862 D22 -3.04829 -0.00925 0.00000 0.01646 0.01628 -3.03202 D23 0.02954 0.01091 0.00000 0.10773 0.10555 0.13509 D24 -3.12320 -0.06282 0.00000 0.00482 0.00314 -3.12007 D25 3.03851 0.06130 0.00000 0.08835 0.08651 3.12501 D26 -0.11423 -0.01243 0.00000 -0.01457 -0.01591 -0.13014 D27 0.11966 -0.18204 0.00000 -0.01699 -0.01743 0.10223 D28 2.28029 -0.13378 0.00000 -0.01331 -0.01247 2.26782 D29 2.90381 0.05732 0.00000 0.00725 0.00735 2.91116 D30 -0.39427 0.06126 0.00000 0.01278 0.01288 -0.38139 D31 -0.10148 0.00526 0.00000 0.02676 0.02656 -0.07492 D32 2.88362 0.00920 0.00000 0.03229 0.03209 2.91571 D33 1.07064 -0.05977 0.00000 -0.03103 -0.03093 1.03971 D34 -2.22745 -0.05583 0.00000 -0.02549 -0.02540 -2.25284 D35 -0.02041 -0.01102 0.00000 -0.14131 -0.14135 -0.16176 D36 3.12322 -0.05154 0.00000 -0.05832 -0.05909 3.06412 D37 3.13281 0.06650 0.00000 -0.03402 -0.03487 3.09794 D38 -0.00675 0.02597 0.00000 0.04897 0.04739 0.04064 D39 1.14319 0.13304 0.00000 -0.04608 -0.04666 1.09652 D40 -1.99637 0.09251 0.00000 0.03692 0.03559 -1.96078 D41 -0.75077 0.19785 0.00000 0.05387 0.05297 -0.69780 D42 -2.93146 0.14378 0.00000 0.03690 0.03691 -2.89455 D43 2.13068 0.10185 0.00000 0.06256 0.06219 2.19287 D44 1.27998 0.07778 0.00000 0.05105 0.05142 1.33140 Item Value Threshold Converged? Maximum Force 0.335323 0.000450 NO RMS Force 0.081517 0.000300 NO Maximum Displacement 0.389788 0.001800 NO RMS Displacement 0.067116 0.001200 NO Predicted change in Energy=-8.089240D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642991 -0.863052 0.024428 2 6 0 -1.305619 -2.013225 0.454030 3 6 0 -0.724192 -3.348085 0.328427 4 6 0 0.535846 -3.462229 -0.407053 5 6 0 1.117501 -2.234688 -0.961065 6 6 0 0.577405 -0.989566 -0.656809 7 1 0 -1.056344 0.131337 0.200511 8 1 0 -2.249856 -1.931748 0.993226 9 1 0 2.045986 -2.328843 -1.525874 10 1 0 1.077067 -0.093875 -1.025485 11 8 0 -0.098599 -2.745601 -1.951528 12 16 0 -1.472447 -2.354694 -1.433531 13 8 0 -1.930382 -0.982488 -1.575534 14 6 0 1.045459 -4.689795 -0.713888 15 1 0 1.850677 -4.818185 -1.426692 16 1 0 0.791481 -5.600370 -0.186597 17 6 0 -1.426564 -4.447778 0.720642 18 1 0 -0.964189 -5.405552 0.928983 19 1 0 -2.405531 -4.370938 1.175728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395181 0.000000 3 C 2.504875 1.461398 0.000000 4 C 2.886443 2.496411 1.463440 0.000000 5 C 2.439655 2.814791 2.508840 1.467007 0.000000 6 C 1.403374 2.414046 2.868354 2.485592 1.390900 7 H 1.091180 2.173834 3.497580 3.977175 3.416567 8 H 2.159327 1.090392 2.185319 3.473224 3.905140 9 H 3.432576 3.905495 3.485853 2.194732 1.090852 10 H 2.156977 3.398537 3.958218 3.467158 2.142163 11 O 2.782941 2.789262 2.439785 1.816998 1.649530 12 S 2.244691 1.925440 2.156665 2.512674 2.635423 13 O 2.057066 2.360482 3.267416 3.687376 3.351890 14 C 4.247345 3.749084 2.453217 1.364101 2.468570 15 H 4.895632 4.622458 3.445517 2.146407 2.725585 16 H 4.954233 4.204265 2.763205 2.164623 3.468992 17 C 3.734830 2.452092 1.362528 2.468613 3.768046 18 H 4.642812 3.442389 2.156720 2.794924 4.237936 19 H 4.091124 2.699901 2.142673 3.461595 4.641250 6 7 8 9 10 6 C 0.000000 7 H 2.158832 0.000000 8 H 3.406424 2.511809 0.000000 9 H 2.169255 4.319414 4.995779 0.000000 10 H 1.089883 2.470875 4.303647 2.486820 0.000000 11 O 2.284062 3.718241 3.736555 2.225783 3.044897 12 S 2.582395 3.003928 2.583099 3.519739 3.431883 13 O 2.670787 2.271318 2.757116 4.198409 3.183855 14 C 3.730151 5.338259 4.623869 2.689697 4.606579 15 H 4.107586 5.966266 5.567934 2.498961 4.804013 16 H 4.639659 6.034631 4.909226 3.751044 5.577344 17 C 4.227587 4.623406 2.661300 4.647076 5.317291 18 H 4.938845 5.585366 3.704644 4.955161 6.016692 19 H 4.867214 4.800191 2.450957 5.593282 5.938610 11 12 13 14 15 11 O 0.000000 12 S 1.519403 0.000000 13 O 2.570091 1.453554 0.000000 14 C 2.573036 3.508622 4.831375 0.000000 15 H 2.893222 4.136663 5.388054 1.083028 0.000000 16 H 3.472309 4.149051 5.537374 1.082445 1.808741 17 C 3.435315 3.003924 4.187420 2.868335 3.935550 18 H 4.015213 3.891983 5.173938 2.692586 3.717214 19 H 4.212290 3.426969 4.390535 3.947360 5.008785 16 17 18 19 16 H 0.000000 17 C 2.659187 0.000000 18 H 2.089223 1.083757 0.000000 19 H 3.686234 1.082305 1.791306 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 -1.413151 -0.025760 -1.159165 2 6 0 -0.543881 1.034445 -0.900584 3 6 0 0.852311 0.830726 -0.520016 4 6 0 1.283778 -0.545386 -0.271406 5 6 0 0.287458 -1.611700 -0.421169 6 6 0 -0.974323 -1.340591 -0.939833 7 1 0 -2.428115 0.145662 -1.521294 8 1 0 -0.866099 2.061427 -1.075048 9 1 0 0.609569 -2.633221 -0.214532 10 1 0 -1.664796 -2.167345 -1.105879 11 8 0 0.068274 -0.874969 1.038329 12 16 0 -0.701732 0.429563 0.920547 13 8 0 -2.140707 0.398934 0.717486 14 6 0 2.517511 -0.796124 0.253766 15 1 0 2.791541 -1.768692 0.643600 16 1 0 3.349552 -0.105627 0.202710 17 6 0 1.653010 1.895157 -0.233049 18 1 0 2.735493 1.842673 -0.235365 19 1 0 1.303751 2.915800 -0.320734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7942547 1.2431947 1.0425059 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 365.5269337734 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999368 -0.017298 0.019319 0.024294 Ang= -4.07 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) = 0.142166225858 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0041 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 0.075953802 0.054729212 0.029951975 2 6 -0.021366966 -0.031304320 0.022261190 3 6 -0.005619564 -0.054337274 0.067869023 4 6 0.052315375 -0.076686359 0.051908004 5 6 0.004366007 -0.017039659 -0.029268152 6 6 -0.001876366 0.058262532 0.037229467 7 1 -0.001440505 0.002503600 0.002966478 8 1 -0.000457566 0.002116812 0.007576927 9 1 0.004218851 0.001789203 -0.000451149 10 1 0.000059432 0.001040398 0.001249372 11 8 0.015951915 0.014410809 -0.074455274 12 16 -0.106394520 -0.010875797 -0.083420254 13 8 -0.032244240 0.026252651 -0.051288565 14 6 0.013397548 0.010967852 0.014516444 15 1 -0.000965805 -0.000059903 0.003299080 16 1 -0.005611522 0.002062967 -0.007516081 17 6 0.013767979 0.018642918 0.024640832 18 1 -0.003510142 -0.001589095 -0.013815142 19 1 -0.000543714 -0.000886547 -0.003254175 ------------------------------------------------------------------- Cartesian Forces: Max 0.106394520 RMS 0.034358151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.223973634 RMS 0.054778601 Search for a saddle point. Step number 2 out of a maximum of 105 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 --- -0.17433 -0.04620 -0.02462 -0.00294 0.00333 Eigenvalues --- 0.00534 0.00939 0.01167 0.01490 0.01687 Eigenvalues --- 0.02017 0.02141 0.02523 0.02725 0.04061 Eigenvalues --- 0.05774 0.08433 0.08586 0.09369 0.09993 Eigenvalues --- 0.10488 0.10724 0.11260 0.11711 0.12715 Eigenvalues --- 0.13108 0.13938 0.17683 0.17929 0.19188 Eigenvalues --- 0.21668 0.26370 0.26441 0.26458 0.26521 Eigenvalues --- 0.27361 0.27594 0.27875 0.28509 0.33269 Eigenvalues --- 0.35198 0.37828 0.42209 0.44349 0.50076 Eigenvalues --- 0.53756 0.63466 0.66533 0.70167 0.75417 Eigenvalues --- 3.06758 Eigenvectors required to have negative eigenvalues: A25 D27 D28 A24 D41 1 -0.59047 0.36098 0.30185 -0.30112 0.23940 R16 D42 D44 R13 R1 1 0.23579 0.18644 -0.18283 0.14569 0.14392 RFO step: Lambda0=3.086413242D-02 Lambda=-1.47409985D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.09242447 RMS(Int)= 0.01028544 Iteration 2 RMS(Cart)= 0.02720765 RMS(Int)= 0.00189735 Iteration 3 RMS(Cart)= 0.00049955 RMS(Int)= 0.00186813 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00186813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63651 0.08476 0.00000 0.07681 0.07720 2.71371 R2 2.65199 -0.00756 0.00000 -0.08666 -0.08625 2.56575 R3 2.06203 0.00331 0.00000 0.00425 0.00425 2.06628 R4 2.76164 0.03449 0.00000 0.00349 0.00373 2.76538 R5 2.06054 0.00430 0.00000 0.00495 0.00495 2.06550 R6 2.76550 0.02601 0.00000 0.00003 -0.00038 2.76512 R7 2.57480 -0.01588 0.00000 -0.03266 -0.03266 2.54215 R8 2.77224 0.00169 0.00000 0.01248 0.01271 2.78495 R9 3.43363 0.14930 0.00000 0.04518 0.04560 3.47923 R10 2.57778 -0.01144 0.00000 -0.00851 -0.00851 2.56927 R11 2.62842 0.04487 0.00000 0.06541 0.06545 2.69387 R12 2.06141 0.00367 0.00000 0.00050 0.00050 2.06191 R13 3.11716 0.10570 0.00000 -0.01797 -0.01923 3.09794 R14 2.05958 0.00046 0.00000 0.00424 0.00424 2.06382 R15 2.87126 0.08339 0.00000 0.15753 0.15753 3.02879 R16 2.74682 0.03995 0.00000 0.01566 0.01566 2.76248 R17 2.04663 -0.00288 0.00000 -0.00446 -0.00446 2.04216 R18 2.04552 -0.00408 0.00000 -0.00626 -0.00626 2.03926 R19 2.04800 -0.00275 0.00000 -0.00227 -0.00227 2.04573 R20 2.04526 -0.00094 0.00000 -0.00089 -0.00089 2.04437 A1 2.08079 0.00385 0.00000 -0.01000 -0.01358 2.06721 A2 2.11959 -0.00336 0.00000 -0.01230 -0.01137 2.10823 A3 2.08278 -0.00044 0.00000 0.02186 0.02251 2.10529 A4 2.13837 0.01008 0.00000 0.00854 0.00146 2.13983 A5 2.09664 -0.00739 0.00000 -0.02540 -0.02712 2.06953 A6 2.04348 -0.00434 0.00000 0.00222 -0.00052 2.04296 A7 2.04541 -0.03203 0.00000 -0.03053 -0.03412 2.01129 A8 2.10294 0.01691 0.00000 0.00590 0.00749 2.11043 A9 2.12417 0.01733 0.00000 0.02115 0.02295 2.14712 A10 2.05546 0.01891 0.00000 0.01449 0.01137 2.06683 A11 1.66673 0.10378 0.00000 -0.01689 -0.01746 1.64927 A12 2.10006 0.01726 0.00000 -0.01090 -0.00936 2.09070 A13 2.11758 -0.03216 0.00000 -0.00886 -0.00798 2.10960 A14 1.86939 -0.08897 0.00000 0.00893 0.00933 1.87872 A15 2.10889 0.02132 0.00000 -0.02308 -0.02963 2.07925 A16 2.04968 -0.04364 0.00000 0.00827 0.00613 2.05581 A17 2.11886 0.01661 0.00000 -0.00215 -0.00587 2.11299 A18 1.69345 0.10788 0.00000 0.10041 0.10121 1.79465 A19 1.86489 -0.10103 0.00000 0.01220 0.01120 1.87609 A20 2.12300 -0.02501 0.00000 0.00305 -0.00066 2.12234 A21 2.08151 0.01433 0.00000 0.02030 0.02162 2.10313 A22 2.07564 0.01235 0.00000 -0.02703 -0.02587 2.04977 A23 1.69855 0.22397 0.00000 0.14898 0.15189 1.85044 A24 1.96299 0.20261 0.00000 -0.00850 -0.01094 1.95205 A25 2.08798 -0.00420 0.00000 0.03013 0.03013 2.11811 A26 2.13233 0.00092 0.00000 0.00367 0.00365 2.13598 A27 2.16493 -0.00020 0.00000 -0.00005 -0.00007 2.16486 A28 1.97722 -0.00026 0.00000 -0.00225 -0.00227 1.97496 A29 2.15159 0.00201 0.00000 0.00703 0.00650 2.15809 A30 2.12941 0.00183 0.00000 0.00914 0.00861 2.13801 A31 1.94746 0.00052 0.00000 0.00230 0.00175 1.94921 D1 0.09658 0.01050 0.00000 0.19719 0.19768 0.29427 D2 3.13115 -0.00858 0.00000 0.03075 0.03234 -3.11969 D3 -3.05253 0.01792 0.00000 0.12921 0.13028 -2.92225 D4 -0.01795 -0.00116 0.00000 -0.03722 -0.03507 -0.05302 D5 0.04488 0.00214 0.00000 -0.03055 -0.02894 0.01593 D6 3.10190 0.02587 0.00000 -0.08305 -0.08293 3.01898 D7 -3.08936 -0.00511 0.00000 0.03611 0.03849 -3.05087 D8 -0.03233 0.01862 0.00000 -0.01639 -0.01549 -0.04783 D9 -0.11500 -0.00945 0.00000 -0.15923 -0.15833 -0.27333 D10 -3.10284 -0.02669 0.00000 -0.13612 -0.13625 3.04409 D11 3.13055 0.00930 0.00000 0.00405 0.00620 3.13675 D12 0.14270 -0.00794 0.00000 0.02716 0.02828 0.17098 D13 -0.00069 -0.00274 0.00000 -0.03489 -0.03566 -0.03635 D14 -1.01134 -0.06072 0.00000 0.00020 0.00042 -1.01092 D15 -2.99220 -0.02954 0.00000 0.00476 0.00407 -2.98813 D16 2.98516 0.01461 0.00000 -0.05981 -0.05986 2.92529 D17 1.97450 -0.04338 0.00000 -0.02472 -0.02379 1.95072 D18 -0.00635 -0.01220 0.00000 -0.02016 -0.02014 -0.02649 D19 -2.81377 -0.00514 0.00000 -0.06866 -0.06883 -2.88260 D20 -0.05123 0.00953 0.00000 -0.00648 -0.00651 -0.05774 D21 0.48862 -0.01878 0.00000 -0.03981 -0.03978 0.44884 D22 -3.03202 -0.00410 0.00000 0.02237 0.02253 -3.00948 D23 0.13509 0.01756 0.00000 0.19012 0.18884 0.32393 D24 -3.12007 -0.03752 0.00000 0.02363 0.02392 -3.09615 D25 3.12501 0.04919 0.00000 0.14990 0.14856 -3.00961 D26 -0.13014 -0.00589 0.00000 -0.01659 -0.01636 -0.14650 D27 0.10223 -0.12740 0.00000 0.17204 0.17009 0.27232 D28 2.26782 -0.09204 0.00000 0.15562 0.15520 2.42301 D29 2.91116 0.03743 0.00000 -0.01417 -0.01405 2.89712 D30 -0.38139 0.04133 0.00000 -0.00259 -0.00247 -0.38386 D31 -0.07492 0.00501 0.00000 0.02489 0.02499 -0.04993 D32 2.91571 0.00892 0.00000 0.03647 0.03658 2.95228 D33 1.03971 -0.03938 0.00000 0.00633 0.00610 1.04581 D34 -2.25284 -0.03548 0.00000 0.01791 0.01768 -2.23516 D35 -0.16176 -0.01591 0.00000 -0.16244 -0.15957 -0.32133 D36 3.06412 -0.03966 0.00000 -0.11233 -0.10937 2.95475 D37 3.09794 0.04529 0.00000 0.01010 0.01019 3.10814 D38 0.04064 0.02153 0.00000 0.06021 0.06039 0.10103 D39 1.09652 0.08540 0.00000 -0.07731 -0.07936 1.01716 D40 -1.96078 0.06165 0.00000 -0.02721 -0.02916 -1.98994 D41 -0.69780 0.12479 0.00000 0.27777 0.27932 -0.41848 D42 -2.89455 0.09393 0.00000 0.22915 0.22805 -2.66650 D43 2.19287 0.07228 0.00000 -0.08584 -0.09152 2.10135 D44 1.33140 0.05317 0.00000 -0.15039 -0.14471 1.18669 Item Value Threshold Converged? Maximum Force 0.223974 0.000450 NO RMS Force 0.054779 0.000300 NO Maximum Displacement 0.449258 0.001800 NO RMS Displacement 0.106132 0.001200 NO Predicted change in Energy=-8.205533D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600014 -0.871008 0.087474 2 6 0 -1.326104 -2.066456 0.412879 3 6 0 -0.721347 -3.397615 0.351649 4 6 0 0.536067 -3.478017 -0.392332 5 6 0 1.047761 -2.256603 -1.039016 6 6 0 0.557885 -0.987861 -0.611854 7 1 0 -1.004749 0.114363 0.334089 8 1 0 -2.269085 -1.973425 0.957684 9 1 0 1.963186 -2.337737 -1.627192 10 1 0 1.077557 -0.099042 -0.976104 11 8 0 -0.181663 -2.830371 -1.959232 12 16 0 -1.584796 -2.165591 -1.561555 13 8 0 -1.854972 -0.751159 -1.813271 14 6 0 1.085136 -4.692324 -0.661561 15 1 0 1.878127 -4.821545 -1.384269 16 1 0 0.870768 -5.589660 -0.101776 17 6 0 -1.396549 -4.483467 0.769637 18 1 0 -0.931003 -5.441285 0.963991 19 1 0 -2.381497 -4.420573 1.212679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436034 0.000000 3 C 2.543276 1.463375 0.000000 4 C 2.883988 2.471548 1.463236 0.000000 5 C 2.429818 2.789156 2.523014 1.473731 0.000000 6 C 1.357735 2.400596 2.893387 2.499909 1.425536 7 H 1.093428 2.205776 3.523438 3.975801 3.423404 8 H 2.181372 1.093014 2.188856 3.457631 3.881812 9 H 3.414875 3.880067 3.499410 2.204946 1.091118 10 H 2.131050 3.402585 3.984918 3.471523 2.158684 11 O 2.864110 2.742303 2.439917 1.841129 1.639357 12 S 2.316255 1.993776 2.433881 2.754560 2.685458 13 O 2.280815 2.639214 3.602182 3.895111 3.360311 14 C 4.243023 3.723397 2.442590 1.359597 2.465078 15 H 4.890190 4.592097 3.434858 2.142460 2.718021 16 H 4.946179 4.183788 2.746904 2.157657 3.466845 17 C 3.761605 2.444213 1.345245 2.469029 3.768925 18 H 4.665326 3.442281 2.143713 2.801130 4.250852 19 H 4.127855 2.701000 2.131646 3.460730 4.638179 6 7 8 9 10 6 C 0.000000 7 H 2.133431 0.000000 8 H 3.380317 2.519181 0.000000 9 H 2.197260 4.320655 4.972567 0.000000 10 H 1.092125 2.469443 4.295679 2.493995 0.000000 11 O 2.399418 3.822074 3.687829 2.225605 3.164228 12 S 2.622987 3.021276 2.617584 3.552762 3.420746 13 O 2.705792 2.466406 3.056733 4.138863 3.118627 14 C 3.742127 5.335089 4.611416 2.692118 4.604046 15 H 4.127566 5.968829 5.549405 2.497108 4.807239 16 H 4.640542 6.020251 4.904925 3.754367 5.563641 17 C 4.236459 4.635002 2.664018 4.651533 5.328414 18 H 4.953086 5.591730 3.717063 4.972180 6.028088 19 H 4.873644 4.820063 2.462965 5.592794 5.952433 11 12 13 14 15 11 O 0.000000 12 S 1.602766 0.000000 13 O 2.672899 1.461839 0.000000 14 C 2.599154 3.784561 5.050094 0.000000 15 H 2.922002 4.367763 5.539686 1.080667 0.000000 16 H 3.488757 4.459259 5.811193 1.079131 1.802654 17 C 3.414000 3.292786 4.561983 2.872404 3.934096 18 H 3.990441 4.187601 5.528489 2.695956 3.713437 19 H 4.174809 3.662793 4.785207 3.950211 5.004930 16 17 18 19 16 H 0.000000 17 C 2.669035 0.000000 18 H 2.098631 1.082554 0.000000 19 H 3.697538 1.081835 1.790986 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 -1.240143 0.061334 -1.339932 2 6 0 -0.366628 1.095879 -0.861515 3 6 0 1.014938 0.835912 -0.455118 4 6 0 1.343358 -0.571331 -0.225191 5 6 0 0.273475 -1.574241 -0.371495 6 6 0 -0.904136 -1.231766 -1.098197 7 1 0 -2.188482 0.309158 -1.824516 8 1 0 -0.645539 2.138084 -1.036714 9 1 0 0.519011 -2.615195 -0.155473 10 1 0 -1.596550 -2.039697 -1.344261 11 8 0 0.050265 -0.812711 1.062987 12 16 0 -0.947540 0.434219 0.927308 13 8 0 -2.367110 0.244236 0.634557 14 6 0 2.540970 -0.904152 0.325679 15 1 0 2.743906 -1.890917 0.716772 16 1 0 3.412212 -0.267670 0.306898 17 6 0 1.837872 1.845294 -0.118056 18 1 0 2.912328 1.741455 -0.036304 19 1 0 1.540289 2.883505 -0.180736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7834275 1.1248897 0.9842200 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 360.6967127255 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999045 -0.016989 0.038980 0.010068 Ang= -5.01 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) = 0.711344039738E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 1.0020 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 0.029267869 0.018924266 0.039509655 2 6 -0.022153177 0.000124953 -0.022897436 3 6 -0.005525454 -0.017539860 0.034913708 4 6 0.042026694 -0.061626903 0.040447742 5 6 -0.017514710 -0.019089846 -0.023404050 6 6 0.021532795 0.033021623 0.006925230 7 1 -0.001853307 -0.000764076 0.002913264 8 1 0.001352314 0.001127290 0.004803757 9 1 0.001100332 0.002297288 -0.002028274 10 1 0.001799114 0.000907833 0.002482190 11 8 -0.000208457 0.040172583 -0.045373164 12 16 -0.050921260 -0.010441945 -0.034927475 13 8 -0.009220819 0.000826301 -0.021805199 14 6 0.014547780 0.009145833 0.011201171 15 1 0.000258221 -0.000164933 0.002584580 16 1 -0.005834107 0.000004183 -0.006274862 17 6 0.004889643 0.006162337 0.024838420 18 1 -0.002896980 -0.002201044 -0.011589494 19 1 -0.000646490 -0.000885882 -0.002319763 ------------------------------------------------------------------- Cartesian Forces: Max 0.061626903 RMS 0.020908409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093757365 RMS 0.024787882 Search for a saddle point. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.17017 -0.03097 -0.00623 0.00246 0.00382 Eigenvalues --- 0.00909 0.01117 0.01444 0.01550 0.01740 Eigenvalues --- 0.02048 0.02348 0.02608 0.02705 0.04057 Eigenvalues --- 0.05556 0.08420 0.08526 0.09368 0.10346 Eigenvalues --- 0.10475 0.10769 0.11025 0.11661 0.12554 Eigenvalues --- 0.13093 0.14198 0.17617 0.17841 0.19049 Eigenvalues --- 0.21564 0.26374 0.26445 0.26519 0.26545 Eigenvalues --- 0.27373 0.27593 0.27893 0.28466 0.34442 Eigenvalues --- 0.35077 0.37548 0.42173 0.44141 0.49989 Eigenvalues --- 0.53710 0.63111 0.66588 0.70288 0.75494 Eigenvalues --- 3.06169 Eigenvectors required to have negative eigenvalues: A25 D27 A24 D28 R16 1 -0.63812 0.33404 -0.30212 0.28386 0.23720 D41 R13 D42 D43 R2 1 0.20040 0.15465 0.15347 -0.15258 0.15110 RFO step: Lambda0=1.235624496D-02 Lambda=-7.25614839D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.08035292 RMS(Int)= 0.00519207 Iteration 2 RMS(Cart)= 0.00600718 RMS(Int)= 0.00122416 Iteration 3 RMS(Cart)= 0.00003449 RMS(Int)= 0.00122402 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71371 0.03000 0.00000 0.04110 0.04105 2.75476 R2 2.56575 0.00929 0.00000 0.00825 0.00822 2.57396 R3 2.06628 0.00065 0.00000 -0.00205 -0.00205 2.06423 R4 2.76538 0.02526 0.00000 0.01832 0.01878 2.78416 R5 2.06550 0.00132 0.00000 -0.00326 -0.00326 2.06224 R6 2.76512 0.02455 0.00000 0.00509 0.00522 2.77033 R7 2.54215 0.00024 0.00000 -0.00256 -0.00256 2.53958 R8 2.78495 0.00506 0.00000 0.02020 0.02073 2.80568 R9 3.47923 0.07951 0.00000 0.18536 0.18455 3.66378 R10 2.56927 -0.00589 0.00000 -0.01500 -0.01500 2.55427 R11 2.69387 0.02427 0.00000 0.04292 0.04290 2.73677 R12 2.06191 0.00185 0.00000 0.00095 0.00095 2.06286 R13 3.09794 0.04710 0.00000 -0.08528 -0.08523 3.01270 R14 2.06382 0.00077 0.00000 -0.00441 -0.00441 2.05940 R15 3.02879 0.03459 0.00000 0.04481 0.04481 3.07359 R16 2.76248 0.00626 0.00000 0.02888 0.02888 2.79135 R17 2.04216 -0.00152 0.00000 0.00110 0.00110 2.04326 R18 2.03926 -0.00210 0.00000 0.00148 0.00148 2.04074 R19 2.04573 -0.00138 0.00000 -0.00274 -0.00274 2.04299 R20 2.04437 -0.00041 0.00000 -0.00187 -0.00187 2.04250 A1 2.06721 0.00239 0.00000 -0.00115 -0.00338 2.06383 A2 2.10823 -0.00397 0.00000 -0.01025 -0.00919 2.09904 A3 2.10529 0.00147 0.00000 0.00951 0.01037 2.11566 A4 2.13983 0.00253 0.00000 -0.01506 -0.01970 2.12013 A5 2.06953 -0.00394 0.00000 -0.01388 -0.01510 2.05442 A6 2.04296 -0.00246 0.00000 -0.00071 -0.00241 2.04056 A7 2.01129 -0.01357 0.00000 -0.01987 -0.02178 1.98951 A8 2.11043 0.00619 0.00000 0.00272 0.00360 2.11403 A9 2.14712 0.00851 0.00000 0.01730 0.01833 2.16545 A10 2.06683 0.00473 0.00000 0.01213 0.00751 2.07434 A11 1.64927 0.03890 0.00000 -0.02340 -0.02359 1.62568 A12 2.09070 0.01595 0.00000 -0.00181 -0.00132 2.08939 A13 2.10960 -0.01887 0.00000 -0.02154 -0.01945 2.09015 A14 1.87872 -0.03493 0.00000 0.04873 0.04836 1.92708 A15 2.07925 0.00739 0.00000 -0.03296 -0.03885 2.04040 A16 2.05581 -0.01550 0.00000 0.00333 0.00400 2.05980 A17 2.11299 0.00005 0.00000 0.00135 0.00056 2.11356 A18 1.79465 0.04999 0.00000 0.03223 0.03339 1.82804 A19 1.87609 -0.04237 0.00000 -0.03031 -0.03049 1.84560 A20 2.12234 -0.01123 0.00000 -0.01712 -0.01930 2.10304 A21 2.10313 0.00676 0.00000 -0.00431 -0.00309 2.10004 A22 2.04977 0.00553 0.00000 0.02317 0.02405 2.07382 A23 1.85044 0.09271 0.00000 -0.01177 -0.01021 1.84023 A24 1.95205 0.09376 0.00000 -0.00054 0.00081 1.95286 A25 2.11811 -0.00082 0.00000 -0.17278 -0.17278 1.94533 A26 2.13598 0.00097 0.00000 0.00731 0.00726 2.14323 A27 2.16486 -0.00022 0.00000 -0.00175 -0.00180 2.16305 A28 1.97496 -0.00037 0.00000 -0.00347 -0.00352 1.97144 A29 2.15809 0.00121 0.00000 0.00279 0.00238 2.16047 A30 2.13801 0.00155 0.00000 0.00426 0.00385 2.14186 A31 1.94921 0.00025 0.00000 0.00660 0.00618 1.95539 D1 0.29427 0.01583 0.00000 0.15363 0.15326 0.44753 D2 -3.11969 -0.00131 0.00000 0.02539 0.02561 -3.09409 D3 -2.92225 0.01430 0.00000 0.12539 0.12592 -2.79632 D4 -0.05302 -0.00284 0.00000 -0.00285 -0.00173 -0.05475 D5 0.01593 -0.00238 0.00000 -0.04942 -0.04799 -0.03205 D6 3.01898 0.00729 0.00000 -0.03253 -0.03105 2.98792 D7 -3.05087 -0.00061 0.00000 -0.02034 -0.01950 -3.07037 D8 -0.04783 0.00906 0.00000 -0.00345 -0.00257 -0.05039 D9 -0.27333 -0.01123 0.00000 -0.07321 -0.07302 -0.34634 D10 3.04409 -0.01891 0.00000 -0.07584 -0.07564 2.96845 D11 3.13675 0.00590 0.00000 0.05509 0.05551 -3.09093 D12 0.17098 -0.00178 0.00000 0.05246 0.05288 0.22387 D13 -0.03635 -0.00444 0.00000 -0.09838 -0.09820 -0.13455 D14 -1.01092 -0.02392 0.00000 0.01211 0.01226 -0.99866 D15 -2.98813 -0.01289 0.00000 -0.03034 -0.02976 -3.01789 D16 2.92529 0.00309 0.00000 -0.09743 -0.09730 2.82799 D17 1.95072 -0.01640 0.00000 0.01306 0.01315 1.96387 D18 -0.02649 -0.00537 0.00000 -0.02939 -0.02886 -0.05535 D19 -2.88260 -0.00723 0.00000 -0.05342 -0.05360 -2.93620 D20 -0.05774 0.00509 0.00000 0.00337 0.00327 -0.05447 D21 0.44884 -0.01324 0.00000 -0.05231 -0.05220 0.39664 D22 -3.00948 -0.00092 0.00000 0.00448 0.00466 -3.00482 D23 0.32393 0.01898 0.00000 0.19626 0.19615 0.52008 D24 -3.09615 -0.01221 0.00000 0.08717 0.08785 -3.00830 D25 -3.00961 0.03150 0.00000 0.12973 0.12973 -2.87988 D26 -0.14650 0.00031 0.00000 0.02065 0.02143 -0.12507 D27 0.27232 -0.06782 0.00000 0.04556 0.04683 0.31915 D28 2.42301 -0.04418 0.00000 0.04821 0.04943 2.47245 D29 2.89712 0.01584 0.00000 -0.00487 -0.00497 2.89215 D30 -0.38386 0.01939 0.00000 0.01439 0.01430 -0.36956 D31 -0.04993 0.00444 0.00000 0.06108 0.06109 0.01116 D32 2.95228 0.00799 0.00000 0.08034 0.08035 3.03264 D33 1.04581 -0.01686 0.00000 -0.00811 -0.00803 1.03778 D34 -2.23516 -0.01331 0.00000 0.01115 0.01123 -2.22393 D35 -0.32133 -0.01447 0.00000 -0.11793 -0.11601 -0.43734 D36 2.95475 -0.02401 0.00000 -0.13235 -0.13068 2.82407 D37 3.10814 0.02026 0.00000 -0.00524 -0.00445 3.10369 D38 0.10103 0.01072 0.00000 -0.01966 -0.01912 0.08191 D39 1.01716 0.03477 0.00000 0.00725 0.00780 1.02497 D40 -1.98994 0.02523 0.00000 -0.00717 -0.00687 -1.99681 D41 -0.41848 0.04454 0.00000 0.01157 0.00997 -0.40851 D42 -2.66650 0.03823 0.00000 0.00758 0.00684 -2.65966 D43 2.10135 0.03328 0.00000 0.00640 0.00497 2.10632 D44 1.18669 0.02061 0.00000 0.02880 0.03024 1.21692 Item Value Threshold Converged? Maximum Force 0.093757 0.000450 NO RMS Force 0.024788 0.000300 NO Maximum Displacement 0.313741 0.001800 NO RMS Displacement 0.080217 0.001200 NO Predicted change in Energy=-3.219569D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578103 -0.883115 0.131051 2 6 0 -1.356162 -2.089445 0.384909 3 6 0 -0.735556 -3.425359 0.356067 4 6 0 0.535989 -3.476300 -0.371754 5 6 0 0.974834 -2.278841 -1.131913 6 6 0 0.547676 -0.989961 -0.628209 7 1 0 -0.947605 0.090139 0.461891 8 1 0 -2.280454 -1.986353 0.955848 9 1 0 1.855565 -2.371027 -1.770231 10 1 0 1.075236 -0.095556 -0.958910 11 8 0 -0.251186 -2.798264 -2.008681 12 16 0 -1.653301 -2.106362 -1.560606 13 8 0 -1.688947 -0.674485 -1.921631 14 6 0 1.133261 -4.668241 -0.594308 15 1 0 1.937911 -4.796502 -1.305070 16 1 0 0.936967 -5.558360 -0.015193 17 6 0 -1.403890 -4.511123 0.780902 18 1 0 -0.941122 -5.473023 0.952316 19 1 0 -2.396404 -4.457198 1.205441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457756 0.000000 3 C 2.557035 1.473313 0.000000 4 C 2.866814 2.464983 1.465996 0.000000 5 C 2.440233 2.787501 2.540477 1.484700 0.000000 6 C 1.362082 2.420717 2.923465 2.499558 1.448238 7 H 1.092342 2.218880 3.523477 3.951645 3.442099 8 H 2.189845 1.091290 2.194808 3.451785 3.878297 9 H 3.428045 3.878029 3.513783 2.217802 1.091621 10 H 2.131148 3.419523 4.011947 3.473466 2.192428 11 O 2.890176 2.729957 2.493972 1.938790 1.594254 12 S 2.348209 1.968148 2.501129 2.843077 2.668448 13 O 2.343289 2.726350 3.696508 3.899054 3.208323 14 C 4.216882 3.715681 2.437303 1.351661 2.454252 15 H 4.869021 4.586404 3.433196 2.139952 2.701133 16 H 4.916782 4.177546 2.735847 2.150092 3.464643 17 C 3.777125 2.454305 1.343890 2.482460 3.781571 18 H 4.676912 3.455836 2.142591 2.814590 4.268219 19 H 4.151458 2.713232 2.131794 3.471114 4.644751 6 7 8 9 10 6 C 0.000000 7 H 2.142615 0.000000 8 H 3.391216 2.516405 0.000000 9 H 2.218588 4.347122 4.968514 0.000000 10 H 1.089790 2.478920 4.301402 2.538685 0.000000 11 O 2.411191 3.864142 3.683145 2.162820 3.188423 12 S 2.638184 3.068081 2.596202 3.525072 3.442425 13 O 2.602873 2.610635 3.217260 3.932524 2.983738 14 C 3.724756 5.299787 4.609659 2.679872 4.587565 15 H 4.108607 5.943704 5.550071 2.471050 4.791965 16 H 4.625755 5.973672 4.904483 3.752742 5.545444 17 C 4.265301 4.634822 2.678327 4.659650 5.354460 18 H 4.981207 5.584740 3.735062 4.985589 6.052737 19 H 4.904244 4.830130 2.486125 5.593387 5.980018 11 12 13 14 15 11 O 0.000000 12 S 1.626476 0.000000 13 O 2.566159 1.477120 0.000000 14 C 2.722859 3.906646 5.067222 0.000000 15 H 3.046337 4.494325 5.524968 1.081247 0.000000 16 H 3.606083 4.584112 5.863631 1.079915 1.801693 17 C 3.470503 3.365671 4.701568 2.890160 3.949729 18 H 4.049425 4.261030 5.643118 2.709757 3.720524 19 H 4.205306 3.705354 4.958628 3.967641 5.020366 16 17 18 19 16 H 0.000000 17 C 2.685160 0.000000 18 H 2.114373 1.081105 0.000000 19 H 3.716702 1.080845 1.792713 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 -1.149901 0.152665 -1.412739 2 6 0 -0.276551 1.149319 -0.805291 3 6 0 1.101636 0.820567 -0.401346 4 6 0 1.346188 -0.614671 -0.229795 5 6 0 0.195660 -1.550617 -0.297825 6 6 0 -0.917173 -1.161140 -1.138838 7 1 0 -2.022860 0.464529 -1.990575 8 1 0 -0.498458 2.201010 -0.994017 9 1 0 0.370619 -2.597631 -0.043294 10 1 0 -1.628904 -1.923527 -1.454823 11 8 0 -0.063096 -0.805942 1.087870 12 16 0 -1.008059 0.505110 0.904533 13 8 0 -2.396758 0.127961 0.571131 14 6 0 2.525843 -1.037428 0.276839 15 1 0 2.682152 -2.045979 0.633893 16 1 0 3.430736 -0.448072 0.270004 17 6 0 1.963708 1.781198 -0.027101 18 1 0 3.025116 1.620082 0.100347 19 1 0 1.712909 2.832304 -0.049486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7817933 1.1014645 0.9647120 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 359.3608125400 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999666 -0.011215 0.014924 0.017855 Ang= -2.96 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) = 0.428902817565E-01 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 1.0012 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 0.030371765 0.008146662 0.028944854 2 6 -0.013618144 0.008892462 -0.028189959 3 6 -0.005497476 -0.005827465 0.024668861 4 6 0.037581371 -0.050756015 0.030230534 5 6 -0.030726139 -0.016064631 -0.017668015 6 6 0.011093750 0.023749257 0.014010624 7 1 -0.000803503 -0.002134125 0.002056977 8 1 0.000578884 0.000639426 0.004256085 9 1 0.001715502 0.002920754 -0.000605575 10 1 0.002633418 -0.000795615 0.001253208 11 8 0.005314620 0.030972225 -0.033085413 12 16 -0.039110722 0.000656553 -0.031914326 13 8 -0.011452582 -0.009139054 -0.009228136 14 6 0.013548671 0.005851646 0.009481351 15 1 0.000698494 0.000031474 0.002271530 16 1 -0.004879338 -0.000851421 -0.005288912 17 6 0.005298926 0.006320166 0.019906556 18 1 -0.002260963 -0.002012462 -0.009593816 19 1 -0.000486532 -0.000599837 -0.001506430 ------------------------------------------------------------------- Cartesian Forces: Max 0.050756015 RMS 0.017153998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070735903 RMS 0.018856456 Search for a saddle point. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.15671 -0.01443 -0.00026 0.00352 0.00656 Eigenvalues --- 0.01007 0.01110 0.01416 0.01698 0.01903 Eigenvalues --- 0.02159 0.02447 0.02653 0.03340 0.04001 Eigenvalues --- 0.05185 0.08342 0.08473 0.09355 0.10258 Eigenvalues --- 0.10288 0.10750 0.10807 0.11645 0.12292 Eigenvalues --- 0.13017 0.14187 0.17417 0.17779 0.18919 Eigenvalues --- 0.21417 0.26357 0.26443 0.26518 0.26543 Eigenvalues --- 0.27373 0.27591 0.27888 0.28416 0.34402 Eigenvalues --- 0.35229 0.37059 0.42138 0.43887 0.49961 Eigenvalues --- 0.53671 0.62686 0.66593 0.70223 0.75346 Eigenvalues --- 3.05654 Eigenvectors required to have negative eigenvalues: A25 D27 A24 D28 R13 1 -0.51934 0.30538 -0.30508 0.25981 0.25853 D41 R16 D42 D23 D43 1 0.21420 0.21112 0.17107 -0.16415 -0.16153 RFO step: Lambda0=2.702351232D-02 Lambda=-5.08897323D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.08930844 RMS(Int)= 0.00692558 Iteration 2 RMS(Cart)= 0.00828132 RMS(Int)= 0.00123712 Iteration 3 RMS(Cart)= 0.00007578 RMS(Int)= 0.00123648 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00123648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75476 0.01357 0.00000 0.01442 0.01446 2.76922 R2 2.57396 -0.00710 0.00000 0.00542 0.00560 2.57957 R3 2.06423 -0.00101 0.00000 -0.00583 -0.00583 2.05839 R4 2.78416 0.02003 0.00000 0.00783 0.00664 2.79080 R5 2.06224 0.00180 0.00000 -0.00841 -0.00841 2.05383 R6 2.77033 0.01723 0.00000 0.04425 0.04403 2.81436 R7 2.53958 -0.00148 0.00000 0.00246 0.00246 2.54204 R8 2.80568 0.00217 0.00000 0.02195 0.02109 2.82677 R9 3.66378 0.05829 0.00000 0.05805 0.05923 3.72301 R10 2.55427 -0.00136 0.00000 -0.01097 -0.01097 2.54330 R11 2.73677 0.01593 0.00000 0.01339 0.01347 2.75024 R12 2.06286 0.00149 0.00000 -0.00207 -0.00207 2.06079 R13 3.01270 0.03320 0.00000 0.03369 0.03408 3.04678 R14 2.05940 0.00024 0.00000 0.00722 0.00722 2.06663 R15 3.07359 0.02865 0.00000 0.00154 0.00154 3.07514 R16 2.79135 -0.00633 0.00000 0.01755 0.01755 2.80890 R17 2.04326 -0.00098 0.00000 -0.00046 -0.00046 2.04281 R18 2.04074 -0.00125 0.00000 -0.00124 -0.00124 2.03951 R19 2.04299 -0.00070 0.00000 -0.00054 -0.00054 2.04245 R20 2.04250 -0.00017 0.00000 -0.00072 -0.00072 2.04178 A1 2.06383 0.00041 0.00000 -0.03694 -0.03853 2.02529 A2 2.09904 -0.00236 0.00000 0.01610 0.01654 2.11558 A3 2.11566 0.00166 0.00000 0.02320 0.02401 2.13967 A4 2.12013 -0.00019 0.00000 -0.05229 -0.05508 2.06504 A5 2.05442 -0.00288 0.00000 0.01027 0.00884 2.06326 A6 2.04056 -0.00239 0.00000 0.00704 0.00653 2.04709 A7 1.98951 -0.00825 0.00000 0.06326 0.06074 2.05025 A8 2.11403 0.00442 0.00000 -0.02535 -0.02412 2.08991 A9 2.16545 0.00477 0.00000 -0.04168 -0.04060 2.12485 A10 2.07434 -0.00297 0.00000 -0.05906 -0.06002 2.01433 A11 1.62568 0.02411 0.00000 0.01702 0.01863 1.64431 A12 2.08939 0.01774 0.00000 0.03441 0.03453 2.12392 A13 2.09015 -0.01289 0.00000 0.03205 0.03242 2.12257 A14 1.92708 -0.02554 0.00000 -0.01425 -0.01416 1.91291 A15 2.04040 0.00292 0.00000 -0.03447 -0.03588 2.00452 A16 2.05980 -0.00864 0.00000 0.03088 0.02802 2.08782 A17 2.11356 -0.00437 0.00000 -0.03531 -0.03667 2.07689 A18 1.82804 0.04272 0.00000 0.08453 0.08589 1.91393 A19 1.84560 -0.03177 0.00000 0.00483 0.00494 1.85055 A20 2.10304 -0.00384 0.00000 0.05452 0.05228 2.15532 A21 2.10004 0.00428 0.00000 -0.00744 -0.00810 2.09195 A22 2.07382 0.00017 0.00000 -0.05510 -0.05454 2.01928 A23 1.84023 0.06686 0.00000 -0.02617 -0.02575 1.81448 A24 1.95286 0.07074 0.00000 -0.07399 -0.07429 1.87857 A25 1.94533 0.01727 0.00000 -0.20051 -0.20051 1.74482 A26 2.14323 0.00066 0.00000 -0.00369 -0.00371 2.13952 A27 2.16305 0.00000 0.00000 0.00254 0.00252 2.16558 A28 1.97144 -0.00040 0.00000 0.00226 0.00224 1.97368 A29 2.16047 0.00054 0.00000 0.00070 0.00058 2.16105 A30 2.14186 0.00112 0.00000 0.00377 0.00366 2.14552 A31 1.95539 0.00029 0.00000 0.00151 0.00139 1.95678 D1 0.44753 0.01601 0.00000 0.06341 0.06176 0.50929 D2 -3.09409 0.00012 0.00000 -0.03260 -0.03278 -3.12686 D3 -2.79632 0.01292 0.00000 0.09060 0.08790 -2.70842 D4 -0.05475 -0.00297 0.00000 -0.00540 -0.00663 -0.06139 D5 -0.03205 -0.00280 0.00000 0.06226 0.05976 0.02771 D6 2.98792 0.00315 0.00000 -0.01889 -0.02218 2.96574 D7 -3.07037 0.00057 0.00000 0.03527 0.03375 -3.03662 D8 -0.05039 0.00652 0.00000 -0.04588 -0.04819 -0.09858 D9 -0.34634 -0.01102 0.00000 -0.14235 -0.14200 -0.48835 D10 2.96845 -0.01713 0.00000 -0.11581 -0.11513 2.85332 D11 -3.09093 0.00486 0.00000 -0.04792 -0.04902 -3.13995 D12 0.22387 -0.00125 0.00000 -0.02138 -0.02214 0.20173 D13 -0.13455 -0.00438 0.00000 0.08606 0.08457 -0.04997 D14 -0.99866 -0.01930 0.00000 0.05513 0.05675 -0.94192 D15 -3.01789 -0.01054 0.00000 0.04945 0.04868 -2.96921 D16 2.82799 0.00184 0.00000 0.06093 0.05929 2.88728 D17 1.96387 -0.01308 0.00000 0.03001 0.03146 1.99533 D18 -0.05535 -0.00431 0.00000 0.02433 0.02339 -0.03196 D19 -2.93620 -0.00578 0.00000 -0.03929 -0.03888 -2.97508 D20 -0.05447 0.00409 0.00000 -0.00904 -0.00861 -0.06308 D21 0.39664 -0.01121 0.00000 -0.02082 -0.02125 0.37539 D22 -3.00482 -0.00134 0.00000 0.00943 0.00902 -2.99580 D23 0.52008 0.01794 0.00000 0.02409 0.02363 0.54371 D24 -3.00830 -0.00982 0.00000 -0.08742 -0.08890 -3.09720 D25 -2.87988 0.02873 0.00000 0.06106 0.05983 -2.82005 D26 -0.12507 0.00097 0.00000 -0.05045 -0.05270 -0.17778 D27 0.31915 -0.06133 0.00000 -0.01379 -0.01425 0.30490 D28 2.47245 -0.03794 0.00000 0.02822 0.02862 2.50107 D29 2.89215 0.01134 0.00000 0.01437 0.01555 2.90769 D30 -0.36956 0.01418 0.00000 0.02660 0.02778 -0.34178 D31 0.01116 0.00359 0.00000 -0.00902 -0.00897 0.00219 D32 3.03264 0.00644 0.00000 0.00321 0.00327 3.03590 D33 1.03778 -0.01135 0.00000 -0.01642 -0.01765 1.02013 D34 -2.22393 -0.00850 0.00000 -0.00419 -0.00542 -2.22934 D35 -0.43734 -0.01491 0.00000 -0.12556 -0.12468 -0.56202 D36 2.82407 -0.02106 0.00000 -0.04875 -0.04869 2.77538 D37 3.10369 0.01469 0.00000 -0.02592 -0.02813 3.07556 D38 0.08191 0.00854 0.00000 0.05088 0.04786 0.12977 D39 1.02497 0.02398 0.00000 -0.08058 -0.08263 0.94234 D40 -1.99681 0.01783 0.00000 -0.00378 -0.00664 -2.00345 D41 -0.40851 0.02472 0.00000 0.06931 0.07031 -0.33820 D42 -2.65966 0.02329 0.00000 0.05971 0.05846 -2.60120 D43 2.10632 0.02298 0.00000 0.01932 0.01922 2.12554 D44 1.21692 0.01568 0.00000 0.03636 0.03646 1.25338 Item Value Threshold Converged? Maximum Force 0.070736 0.000450 NO RMS Force 0.018856 0.000300 NO Maximum Displacement 0.509167 0.001800 NO RMS Displacement 0.092679 0.001200 NO Predicted change in Energy=-1.094722D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623150 -0.872879 0.190817 2 6 0 -1.428228 -2.084138 0.370059 3 6 0 -0.739054 -3.390295 0.366446 4 6 0 0.525611 -3.497634 -0.412722 5 6 0 0.921549 -2.267718 -1.166475 6 6 0 0.515873 -1.014274 -0.548094 7 1 0 -0.962601 0.091344 0.567013 8 1 0 -2.350014 -2.008670 0.940877 9 1 0 1.813763 -2.283505 -1.793331 10 1 0 1.075501 -0.128277 -0.860846 11 8 0 -0.277474 -2.832762 -2.084373 12 16 0 -1.652377 -2.110073 -1.599148 13 8 0 -1.419508 -0.737629 -2.120277 14 6 0 1.118895 -4.684533 -0.637684 15 1 0 1.907152 -4.812572 -1.366265 16 1 0 0.932405 -5.573856 -0.055336 17 6 0 -1.366466 -4.477240 0.850637 18 1 0 -0.880205 -5.427895 1.017892 19 1 0 -2.346965 -4.436770 1.302729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465410 0.000000 3 C 2.526196 1.476828 0.000000 4 C 2.928012 2.535390 1.489296 0.000000 5 C 2.484736 2.813554 2.523416 1.495863 0.000000 6 C 1.365048 2.401487 2.838433 2.487066 1.455365 7 H 1.089254 2.233454 3.494569 4.006921 3.481403 8 H 2.198789 1.086839 2.198648 3.509767 3.900149 9 H 3.444598 3.902629 3.522286 2.244889 1.090525 10 H 2.132098 3.407224 3.929328 3.443219 2.166637 11 O 3.022768 2.812278 2.555468 1.970132 1.612286 12 S 2.407059 1.982092 2.517278 2.841929 2.614794 13 O 2.448190 2.831066 3.699114 3.783763 2.954903 14 C 4.271983 3.776961 2.476954 1.345854 2.481846 15 H 4.934382 4.645852 3.468078 2.132361 2.736351 16 H 4.957775 4.234582 2.782016 2.145671 3.487879 17 C 3.738890 2.441661 1.345189 2.477026 3.766396 18 H 4.636626 3.449743 2.143855 2.783681 4.243170 19 H 4.112081 2.692365 2.134740 3.475118 4.635185 6 7 8 9 10 6 C 0.000000 7 H 2.156789 0.000000 8 H 3.379226 2.544553 0.000000 9 H 2.201382 4.349635 4.988835 0.000000 10 H 1.093613 2.498174 4.303050 2.461619 0.000000 11 O 2.509273 4.006200 3.758549 2.181665 3.262177 12 S 2.647035 3.164535 2.636040 3.475905 3.451655 13 O 2.508782 2.849120 3.442681 3.598704 2.860515 14 C 3.720545 5.347234 4.656762 2.753778 4.561923 15 H 4.127000 6.001787 5.595377 2.566571 4.784319 16 H 4.605008 6.006068 4.947451 3.824111 5.506692 17 C 4.182317 4.595161 2.658824 4.681548 5.273125 18 H 4.886859 5.538237 3.722549 5.004760 5.953183 19 H 4.830617 4.791822 2.454916 5.615496 5.912482 11 12 13 14 15 11 O 0.000000 12 S 1.627292 0.000000 13 O 2.386443 1.486407 0.000000 14 C 2.733461 3.902845 4.921343 0.000000 15 H 3.034456 4.475264 5.314167 1.081006 0.000000 16 H 3.618618 4.589362 5.760605 1.079261 1.802282 17 C 3.536170 3.418577 4.776383 2.904323 3.967831 18 H 4.089260 4.295705 5.668998 2.699985 3.719165 19 H 4.281133 3.783763 5.124529 3.979796 5.036097 16 17 18 19 16 H 0.000000 17 C 2.703361 0.000000 18 H 2.111558 1.080819 0.000000 19 H 3.727140 1.080465 1.792999 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 -1.117111 0.505959 -1.430658 2 6 0 -0.230991 1.336390 -0.610534 3 6 0 1.124139 0.831234 -0.311434 4 6 0 1.314333 -0.645417 -0.274949 5 6 0 0.075676 -1.457546 -0.484180 6 6 0 -0.920239 -0.842341 -1.348915 7 1 0 -1.928260 0.946506 -2.008957 8 1 0 -0.366117 2.414447 -0.637970 9 1 0 0.128719 -2.545406 -0.429491 10 1 0 -1.644331 -1.526660 -1.799898 11 8 0 -0.130369 -0.945175 1.030577 12 16 0 -1.003088 0.427070 0.972405 13 8 0 -2.330539 -0.127786 0.599021 14 6 0 2.453907 -1.200557 0.177283 15 1 0 2.536488 -2.253021 0.409822 16 1 0 3.393596 -0.675277 0.253901 17 6 0 2.067494 1.677694 0.139255 18 1 0 3.111852 1.417337 0.237744 19 1 0 1.901483 2.740141 0.244373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7357304 1.0987411 0.9776277 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 358.6734339051 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996963 -0.075248 0.002729 0.019854 Ang= -8.93 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) = 0.404802675646E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 1.0012 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 0.026838698 -0.005764346 0.021207759 2 6 0.005445682 0.014860737 -0.033916609 3 6 -0.001244986 -0.017933215 0.014980595 4 6 0.021079656 -0.028669270 0.032049474 5 6 -0.029717613 -0.027402272 -0.010546418 6 6 0.002486164 0.028518541 0.002010436 7 1 0.000056707 -0.002822412 0.001153000 8 1 -0.001449939 0.000291589 0.001509495 9 1 0.000195915 -0.000110186 -0.001809795 10 1 0.002383383 0.000066610 0.003905321 11 8 0.018009669 0.026201322 -0.012075675 12 16 -0.036118206 0.009189834 -0.036703732 13 8 -0.019143947 -0.005453912 0.003769484 14 6 0.011579793 0.005766429 0.008989747 15 1 0.000991376 0.000104162 0.001869574 16 1 -0.004812214 -0.001078635 -0.004663381 17 6 0.006042619 0.006886576 0.017419811 18 1 -0.002181535 -0.002075197 -0.008141308 19 1 -0.000441222 -0.000576356 -0.001007777 ------------------------------------------------------------------- Cartesian Forces: Max 0.036703732 RMS 0.015170508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068338660 RMS 0.015782705 Search for a saddle point. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.12018 -0.01002 -0.00485 0.00532 0.00649 Eigenvalues --- 0.01063 0.01380 0.01671 0.01839 0.01963 Eigenvalues --- 0.02322 0.02400 0.02635 0.03906 0.05018 Eigenvalues --- 0.06699 0.08453 0.08914 0.09346 0.09901 Eigenvalues --- 0.10444 0.10710 0.10774 0.11568 0.12218 Eigenvalues --- 0.13154 0.16630 0.17259 0.18524 0.18905 Eigenvalues --- 0.21661 0.26351 0.26442 0.26517 0.26546 Eigenvalues --- 0.27387 0.27593 0.27896 0.28374 0.34408 Eigenvalues --- 0.35173 0.36918 0.42355 0.43651 0.49950 Eigenvalues --- 0.53631 0.62398 0.66600 0.70152 0.75315 Eigenvalues --- 3.05125 Eigenvectors required to have negative eigenvalues: D27 A25 R13 D28 D35 1 -0.34021 0.31487 -0.28635 -0.25860 -0.22777 A24 D44 D43 R16 D23 1 0.22688 0.22539 0.21708 -0.19564 0.18222 RFO step: Lambda0=4.156382325D-02 Lambda=-4.93015933D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.06638483 RMS(Int)= 0.00268053 Iteration 2 RMS(Cart)= 0.00484790 RMS(Int)= 0.00072324 Iteration 3 RMS(Cart)= 0.00002330 RMS(Int)= 0.00072315 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76922 0.00283 0.00000 -0.04437 -0.04429 2.72494 R2 2.57957 -0.01868 0.00000 0.04652 0.04686 2.62643 R3 2.05839 -0.00212 0.00000 0.00218 0.00218 2.06057 R4 2.79080 0.01415 0.00000 0.02200 0.02160 2.81240 R5 2.05383 0.00204 0.00000 -0.00133 -0.00133 2.05250 R6 2.81436 -0.00295 0.00000 -0.00159 -0.00196 2.81240 R7 2.54204 -0.00204 0.00000 -0.00677 -0.00677 2.53527 R8 2.82677 -0.00191 0.00000 -0.00738 -0.00767 2.81910 R9 3.72301 0.04418 0.00000 0.07408 0.07370 3.79671 R10 2.54330 -0.00184 0.00000 -0.00036 -0.00036 2.54294 R11 2.75024 0.01028 0.00000 -0.04261 -0.04233 2.70791 R12 2.06079 0.00120 0.00000 0.00019 0.00019 2.06099 R13 3.04678 0.01668 0.00000 0.20001 0.20079 3.24757 R14 2.06663 0.00016 0.00000 -0.00441 -0.00441 2.06222 R15 3.07514 0.03853 0.00000 -0.06621 -0.06621 3.00893 R16 2.80890 -0.00936 0.00000 -0.03445 -0.03445 2.77445 R17 2.04281 -0.00055 0.00000 -0.00063 -0.00063 2.04217 R18 2.03951 -0.00080 0.00000 0.00027 0.00027 2.03978 R19 2.04245 -0.00042 0.00000 -0.00107 -0.00107 2.04139 R20 2.04178 -0.00004 0.00000 -0.00118 -0.00118 2.04060 A1 2.02529 0.00187 0.00000 0.02963 0.02870 2.05400 A2 2.11558 -0.00237 0.00000 -0.00294 -0.00303 2.11255 A3 2.13967 0.00013 0.00000 -0.02970 -0.02950 2.11017 A4 2.06504 0.00657 0.00000 0.01340 0.01251 2.07755 A5 2.06326 -0.00537 0.00000 0.01117 0.01134 2.07460 A6 2.04709 -0.00634 0.00000 -0.01115 -0.01063 2.03646 A7 2.05025 -0.01778 0.00000 -0.03241 -0.03486 2.01539 A8 2.08991 0.00902 0.00000 0.01296 0.01374 2.10365 A9 2.12485 0.00941 0.00000 0.02683 0.02770 2.15256 A10 2.01433 0.00322 0.00000 0.03068 0.03024 2.04457 A11 1.64431 0.01316 0.00000 -0.05220 -0.05324 1.59107 A12 2.12392 0.01252 0.00000 0.00425 0.00450 2.12842 A13 2.12257 -0.01520 0.00000 -0.03766 -0.03763 2.08494 A14 1.91291 -0.01209 0.00000 -0.00573 -0.00441 1.90850 A15 2.00452 0.00407 0.00000 0.00692 0.00626 2.01078 A16 2.08782 -0.00732 0.00000 -0.00040 -0.00074 2.08709 A17 2.07689 -0.00590 0.00000 0.01176 0.01190 2.08879 A18 1.91393 0.02241 0.00000 -0.00149 0.00043 1.91436 A19 1.85055 -0.01688 0.00000 -0.01303 -0.01397 1.83657 A20 2.15532 -0.01095 0.00000 -0.02740 -0.02854 2.12678 A21 2.09195 0.00546 0.00000 -0.00867 -0.00917 2.08278 A22 2.01928 0.00613 0.00000 0.04738 0.04721 2.06649 A23 1.81448 0.05614 0.00000 0.04682 0.04540 1.85987 A24 1.87857 0.06834 0.00000 -0.02507 -0.02478 1.85379 A25 1.74482 0.04705 0.00000 0.12176 0.12176 1.86658 A26 2.13952 0.00056 0.00000 0.00537 0.00536 2.14488 A27 2.16558 -0.00010 0.00000 -0.00253 -0.00255 2.16303 A28 1.97368 -0.00024 0.00000 -0.00203 -0.00204 1.97163 A29 2.16105 0.00021 0.00000 -0.00113 -0.00126 2.15980 A30 2.14552 0.00102 0.00000 0.00202 0.00190 2.14742 A31 1.95678 0.00022 0.00000 0.00459 0.00446 1.96124 D1 0.50929 0.01687 0.00000 0.01296 0.01172 0.52101 D2 -3.12686 0.00412 0.00000 0.03838 0.03816 -3.08870 D3 -2.70842 0.01163 0.00000 -0.03159 -0.03313 -2.74155 D4 -0.06139 -0.00112 0.00000 -0.00617 -0.00669 -0.06807 D5 0.02771 -0.00388 0.00000 -0.08682 -0.08720 -0.05949 D6 2.96574 0.00074 0.00000 -0.01290 -0.01385 2.95190 D7 -3.03662 0.00155 0.00000 -0.04293 -0.04368 -3.08030 D8 -0.09858 0.00618 0.00000 0.03099 0.02968 -0.06890 D9 -0.48835 -0.00937 0.00000 0.09717 0.09696 -0.39139 D10 2.85332 -0.01400 0.00000 0.05396 0.05456 2.90788 D11 -3.13995 0.00302 0.00000 0.06576 0.06505 -3.07489 D12 0.20173 -0.00161 0.00000 0.02255 0.02265 0.22437 D13 -0.04997 -0.00655 0.00000 -0.11532 -0.11573 -0.16571 D14 -0.94192 -0.00773 0.00000 -0.14046 -0.13851 -1.08042 D15 -2.96921 -0.00712 0.00000 -0.09723 -0.09701 -3.06623 D16 2.88728 -0.00195 0.00000 -0.07307 -0.07399 2.81329 D17 1.99533 -0.00313 0.00000 -0.09821 -0.09677 1.89857 D18 -0.03196 -0.00253 0.00000 -0.05498 -0.05527 -0.08724 D19 -2.97508 -0.00651 0.00000 -0.00125 -0.00110 -2.97618 D20 -0.06308 0.00181 0.00000 0.03064 0.03080 -0.03228 D21 0.37539 -0.00816 0.00000 -0.03932 -0.03948 0.33591 D22 -2.99580 0.00017 0.00000 -0.00744 -0.00758 -3.00338 D23 0.54371 0.01806 0.00000 0.05164 0.05154 0.59526 D24 -3.09720 -0.00204 0.00000 0.09215 0.09189 -3.00531 D25 -2.82005 0.02249 0.00000 0.03939 0.03890 -2.78114 D26 -0.17778 0.00240 0.00000 0.07990 0.07925 -0.09853 D27 0.30490 -0.04763 0.00000 0.14044 0.13897 0.44387 D28 2.50107 -0.03137 0.00000 0.11750 0.11778 2.61885 D29 2.90769 0.00729 0.00000 -0.01195 -0.01191 2.89578 D30 -0.34178 0.00994 0.00000 -0.00219 -0.00215 -0.34393 D31 0.00219 0.00405 0.00000 -0.00178 -0.00152 0.00067 D32 3.03590 0.00671 0.00000 0.00798 0.00824 3.04414 D33 1.02013 -0.00790 0.00000 0.05833 0.05804 1.07817 D34 -2.22934 -0.00525 0.00000 0.06809 0.06780 -2.16154 D35 -0.56202 -0.01193 0.00000 0.06639 0.06702 -0.49500 D36 2.77538 -0.01641 0.00000 0.00087 0.00024 2.77562 D37 3.07556 0.00849 0.00000 0.02985 0.03049 3.10605 D38 0.12977 0.00401 0.00000 -0.03567 -0.03629 0.09348 D39 0.94234 0.01660 0.00000 0.04006 0.04024 0.98257 D40 -2.00345 0.01212 0.00000 -0.02546 -0.02654 -2.02999 D41 -0.33820 0.00654 0.00000 0.07793 0.07930 -0.25890 D42 -2.60120 0.01080 0.00000 0.07332 0.07389 -2.52731 D43 2.12554 0.01120 0.00000 -0.11576 -0.11700 2.00854 D44 1.25338 0.00680 0.00000 -0.09186 -0.09061 1.16277 Item Value Threshold Converged? Maximum Force 0.068339 0.000450 NO RMS Force 0.015783 0.000300 NO Maximum Displacement 0.201744 0.001800 NO RMS Displacement 0.066720 0.001200 NO Predicted change in Energy=-5.688950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580137 -0.895444 0.221004 2 6 0 -1.396449 -2.067424 0.419462 3 6 0 -0.757326 -3.410390 0.365816 4 6 0 0.527805 -3.478272 -0.381675 5 6 0 0.921816 -2.273824 -1.168784 6 6 0 0.537611 -1.017808 -0.595902 7 1 0 -0.891031 0.077518 0.602681 8 1 0 -2.301629 -1.981479 1.013563 9 1 0 1.786421 -2.323053 -1.831733 10 1 0 1.071391 -0.119207 -0.909729 11 8 0 -0.384232 -2.917370 -2.081731 12 16 0 -1.676167 -2.091520 -1.652590 13 8 0 -1.479422 -0.714513 -2.122365 14 6 0 1.172914 -4.641642 -0.584690 15 1 0 1.975616 -4.750541 -1.299992 16 1 0 1.007897 -5.532492 0.002057 17 6 0 -1.413553 -4.495450 0.803911 18 1 0 -0.954205 -5.465320 0.927604 19 1 0 -2.402614 -4.451145 1.235011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441974 0.000000 3 C 2.525336 1.488260 0.000000 4 C 2.874328 2.516956 1.488258 0.000000 5 C 2.467247 2.817709 2.542892 1.491805 0.000000 6 C 1.389845 2.423479 2.885518 2.469792 1.432963 7 H 1.090407 2.211287 3.498498 3.952935 3.457357 8 H 2.184297 1.086136 2.201417 3.491815 3.903678 9 H 3.442731 3.906903 3.533012 2.240829 1.090626 10 H 2.146776 3.413581 3.975313 3.443494 2.175284 11 O 3.070692 2.828950 2.524431 2.009132 1.718542 12 S 2.478353 2.090986 2.580242 2.897550 2.648928 13 O 2.516511 2.880649 3.739014 3.833709 3.017733 14 C 4.213827 3.773135 2.478965 1.345664 2.451689 15 H 4.868992 4.639663 3.469855 2.134978 2.694780 16 H 4.906323 4.238137 2.784178 2.144192 3.463697 17 C 3.740910 2.458333 1.341609 2.491813 3.779034 18 H 4.639287 3.464028 2.139417 2.803377 4.254403 19 H 4.122213 2.712860 2.132051 3.485327 4.644437 6 7 8 9 10 6 C 0.000000 7 H 2.162720 0.000000 8 H 3.402987 2.529442 0.000000 9 H 2.188714 4.342564 4.992448 0.000000 10 H 1.091280 2.485394 4.306318 2.493652 0.000000 11 O 2.581825 4.053673 3.759408 2.264387 3.364840 12 S 2.677734 3.226051 2.740745 3.474941 3.462793 13 O 2.547647 2.898170 3.480700 3.652068 2.886438 14 C 3.679118 5.285848 4.658683 2.703213 4.535238 15 H 4.061637 5.928574 5.595987 2.492236 4.734890 16 H 4.578329 5.953057 4.958407 3.777483 5.489904 17 C 4.226170 4.607120 2.674450 4.680359 5.316297 18 H 4.932236 5.552713 3.736321 4.999881 6.004978 19 H 4.876983 4.815964 2.481630 5.610856 5.952672 11 12 13 14 15 11 O 0.000000 12 S 1.592258 0.000000 13 O 2.460421 1.468177 0.000000 14 C 2.763865 3.969987 4.982135 0.000000 15 H 3.088773 4.531031 5.376161 1.080670 0.000000 16 H 3.622024 4.667156 5.823473 1.079405 1.800905 17 C 3.446268 3.447062 4.781517 2.939285 3.997243 18 H 3.984095 4.308266 5.669950 2.736807 3.749259 19 H 4.174578 3.799183 5.107511 4.016466 5.068015 16 17 18 19 16 H 0.000000 17 C 2.753515 0.000000 18 H 2.170482 1.080255 0.000000 19 H 3.784319 1.079838 1.794698 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 -1.041847 0.385250 -1.519451 2 6 0 -0.209876 1.285829 -0.760459 3 6 0 1.139806 0.831341 -0.328353 4 6 0 1.325423 -0.643459 -0.254716 5 6 0 0.106734 -1.491062 -0.402526 6 6 0 -0.888782 -0.978025 -1.296464 7 1 0 -1.840845 0.761912 -2.158759 8 1 0 -0.348038 2.356168 -0.882846 9 1 0 0.173906 -2.565601 -0.228397 10 1 0 -1.617526 -1.673528 -1.716106 11 8 0 -0.098683 -0.793430 1.154554 12 16 0 -1.065402 0.456375 0.957768 13 8 0 -2.376382 -0.074450 0.563940 14 6 0 2.464369 -1.195905 0.201807 15 1 0 2.543676 -2.239512 0.470958 16 1 0 3.407878 -0.674313 0.255169 17 6 0 2.038495 1.711659 0.137816 18 1 0 3.074209 1.469194 0.326120 19 1 0 1.847764 2.772943 0.195689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7021178 1.0738951 0.9715687 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 357.0702445335 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999457 0.031354 0.009073 -0.004462 Ang= 3.78 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) = 0.411942599538E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 1.0012 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 0.029588901 -0.005724899 0.003493952 2 6 0.007309097 0.004160366 -0.031518473 3 6 -0.001289102 0.002099682 0.010630136 4 6 0.018464644 -0.030008910 0.020525734 5 6 -0.027809138 -0.025001166 -0.006467264 6 6 -0.011150722 0.023354563 0.013467076 7 1 0.000056042 -0.002323420 0.000985856 8 1 -0.001393246 0.000274164 -0.000717669 9 1 -0.002074456 -0.000967519 -0.002723286 10 1 0.001472562 -0.001123601 0.001849125 11 8 0.016209959 0.035217720 -0.008061587 12 16 -0.027237891 -0.002119865 -0.016115962 13 8 -0.011877999 -0.001267904 -0.000523346 14 6 0.009890806 0.002859594 0.010304225 15 1 0.001058055 0.000126693 0.001793076 16 1 -0.004164012 -0.001277990 -0.004035067 17 6 0.005275258 0.003691510 0.015216926 18 1 -0.001998064 -0.001605110 -0.007414114 19 1 -0.000330694 -0.000363907 -0.000689338 ------------------------------------------------------------------- Cartesian Forces: Max 0.035217720 RMS 0.012835289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047546374 RMS 0.010883283 Search for a saddle point. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11136 -0.00834 0.00295 0.00532 0.00926 Eigenvalues --- 0.01215 0.01387 0.01646 0.01887 0.02253 Eigenvalues --- 0.02327 0.02602 0.03203 0.03884 0.05904 Eigenvalues --- 0.06588 0.08452 0.08837 0.09349 0.09988 Eigenvalues --- 0.10457 0.10729 0.10769 0.11676 0.12415 Eigenvalues --- 0.13216 0.16865 0.17251 0.18385 0.18965 Eigenvalues --- 0.22934 0.26368 0.26443 0.26519 0.26563 Eigenvalues --- 0.27396 0.27592 0.27918 0.28406 0.34533 Eigenvalues --- 0.35155 0.36997 0.42544 0.43709 0.50314 Eigenvalues --- 0.53682 0.62572 0.66632 0.70188 0.75688 Eigenvalues --- 3.05384 Eigenvectors required to have negative eigenvalues: A25 D27 R13 D28 R16 1 -0.37696 0.31169 0.24990 0.24142 0.22937 D35 D23 A24 D43 D44 1 0.22911 -0.21189 -0.20977 -0.20777 -0.19755 RFO step: Lambda0=2.951746139D-02 Lambda=-3.17716174D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.08583147 RMS(Int)= 0.00813313 Iteration 2 RMS(Cart)= 0.00893401 RMS(Int)= 0.00100860 Iteration 3 RMS(Cart)= 0.00011233 RMS(Int)= 0.00100718 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00100718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72494 -0.00126 0.00000 0.08488 0.08491 2.80985 R2 2.62643 -0.03091 0.00000 -0.03794 -0.03750 2.58893 R3 2.06057 -0.00174 0.00000 0.00442 0.00442 2.06499 R4 2.81240 0.00219 0.00000 -0.02407 -0.02412 2.78829 R5 2.05250 0.00079 0.00000 0.01077 0.01077 2.06327 R6 2.81240 -0.00570 0.00000 -0.02531 -0.02568 2.78672 R7 2.53527 -0.00051 0.00000 -0.00658 -0.00658 2.52869 R8 2.81910 -0.00196 0.00000 0.00458 0.00560 2.82471 R9 3.79671 0.03126 0.00000 0.01347 0.01348 3.81019 R10 2.54294 0.00056 0.00000 -0.00035 -0.00035 2.54259 R11 2.70791 0.00799 0.00000 0.02262 0.02292 2.73083 R12 2.06099 0.00005 0.00000 0.01211 0.01211 2.07309 R13 3.24757 0.00257 0.00000 0.03633 0.03516 3.28274 R14 2.06222 -0.00074 0.00000 -0.00858 -0.00858 2.05364 R15 3.00893 0.02550 0.00000 0.08043 0.08043 3.08936 R16 2.77445 -0.00261 0.00000 0.10174 0.10174 2.87619 R17 2.04217 -0.00041 0.00000 -0.00172 -0.00172 2.04045 R18 2.03978 -0.00050 0.00000 -0.00036 -0.00036 2.03942 R19 2.04139 -0.00026 0.00000 0.00021 0.00021 2.04160 R20 2.04060 0.00001 0.00000 -0.00108 -0.00108 2.03952 A1 2.05400 0.00011 0.00000 -0.03143 -0.03203 2.02196 A2 2.11255 -0.00115 0.00000 0.00339 0.00262 2.11517 A3 2.11017 0.00053 0.00000 0.03568 0.03482 2.14498 A4 2.07755 0.00774 0.00000 0.03013 0.02721 2.10476 A5 2.07460 -0.00510 0.00000 -0.04768 -0.04844 2.02616 A6 2.03646 -0.00581 0.00000 -0.02954 -0.03156 2.00490 A7 2.01539 -0.01166 0.00000 -0.02154 -0.02216 1.99323 A8 2.10365 0.00619 0.00000 0.01394 0.01383 2.11748 A9 2.15256 0.00551 0.00000 0.00146 0.00147 2.15403 A10 2.04457 -0.00393 0.00000 -0.04133 -0.04221 2.00236 A11 1.59107 0.00114 0.00000 -0.06069 -0.06070 1.53037 A12 2.12842 0.01125 0.00000 0.03517 0.03553 2.16395 A13 2.08494 -0.00712 0.00000 0.00524 0.00582 2.09075 A14 1.90850 0.00123 0.00000 0.03228 0.03253 1.94103 A15 2.01078 0.00513 0.00000 0.09005 0.09092 2.10170 A16 2.08709 -0.00517 0.00000 -0.05604 -0.05575 2.03133 A17 2.08879 -0.00495 0.00000 -0.03278 -0.03297 2.05582 A18 1.91436 0.00742 0.00000 -0.02182 -0.02138 1.89299 A19 1.83657 -0.00737 0.00000 0.03161 0.03137 1.86795 A20 2.12678 -0.00736 0.00000 -0.06317 -0.06369 2.06309 A21 2.08278 0.00425 0.00000 0.01600 0.01457 2.09734 A22 2.06649 0.00318 0.00000 0.05707 0.05562 2.12211 A23 1.85987 0.03619 0.00000 0.11205 0.11299 1.97287 A24 1.85379 0.04755 0.00000 -0.02090 -0.01940 1.83439 A25 1.86658 0.02785 0.00000 -0.09457 -0.09457 1.77201 A26 2.14488 0.00063 0.00000 0.00552 0.00545 2.15034 A27 2.16303 -0.00023 0.00000 -0.00717 -0.00723 2.15580 A28 1.97163 -0.00023 0.00000 0.00335 0.00328 1.97491 A29 2.15980 0.00018 0.00000 -0.00438 -0.00486 2.15493 A30 2.14742 0.00073 0.00000 0.00706 0.00658 2.15400 A31 1.96124 0.00019 0.00000 0.00658 0.00610 1.96734 D1 0.52101 0.01355 0.00000 0.12765 0.12915 0.65016 D2 -3.08870 0.00465 0.00000 0.01048 0.01201 -3.07669 D3 -2.74155 0.00882 0.00000 0.20118 0.20197 -2.53958 D4 -0.06807 -0.00008 0.00000 0.08402 0.08484 0.01676 D5 -0.05949 -0.00198 0.00000 -0.09374 -0.09136 -0.15085 D6 2.95190 -0.00119 0.00000 0.00051 0.00100 2.95290 D7 -3.08030 0.00288 0.00000 -0.16482 -0.16310 3.03979 D8 -0.06890 0.00367 0.00000 -0.07057 -0.07075 -0.13965 D9 -0.39139 -0.00835 0.00000 -0.09921 -0.09871 -0.49009 D10 2.90788 -0.00908 0.00000 -0.05779 -0.05784 2.85004 D11 -3.07489 0.00028 0.00000 0.02069 0.02179 -3.05310 D12 0.22437 -0.00046 0.00000 0.06211 0.06266 0.28703 D13 -0.16571 -0.00309 0.00000 0.05188 0.05155 -0.11416 D14 -1.08042 0.00273 0.00000 0.06375 0.06238 -1.01805 D15 -3.06623 -0.00289 0.00000 0.05597 0.05551 -3.01072 D16 2.81329 -0.00232 0.00000 0.01034 0.01088 2.82417 D17 1.89857 0.00350 0.00000 0.02221 0.02171 1.92028 D18 -0.08724 -0.00213 0.00000 0.01443 0.01485 -0.07239 D19 -2.97618 -0.00703 0.00000 -0.08995 -0.08996 -3.06614 D20 -0.03228 0.00028 0.00000 -0.02766 -0.02761 -0.05990 D21 0.33591 -0.00625 0.00000 -0.04317 -0.04321 0.29269 D22 -3.00338 0.00107 0.00000 0.01912 0.01913 -2.98425 D23 0.59526 0.01332 0.00000 0.00708 0.00614 0.60139 D24 -3.00531 0.00100 0.00000 0.00260 0.00233 -3.00298 D25 -2.78114 0.01577 0.00000 0.00764 0.00703 -2.77411 D26 -0.09853 0.00345 0.00000 0.00316 0.00322 -0.09530 D27 0.44387 -0.03484 0.00000 0.12418 0.12479 0.56866 D28 2.61885 -0.02172 0.00000 0.14450 0.14475 2.76360 D29 2.89578 0.00397 0.00000 0.00099 0.00113 2.89691 D30 -0.34393 0.00618 0.00000 0.02401 0.02416 -0.31977 D31 0.00067 0.00367 0.00000 0.01126 0.01137 0.01203 D32 3.04414 0.00588 0.00000 0.03428 0.03439 3.07853 D33 1.07817 -0.00423 0.00000 0.03727 0.03701 1.11518 D34 -2.16154 -0.00203 0.00000 0.06029 0.06004 -2.10151 D35 -0.49500 -0.01039 0.00000 0.02818 0.02949 -0.46551 D36 2.77562 -0.01126 0.00000 -0.06238 -0.06113 2.71450 D37 3.10605 0.00200 0.00000 0.03916 0.03912 -3.13802 D38 0.09348 0.00113 0.00000 -0.05140 -0.05150 0.04198 D39 0.98257 0.00943 0.00000 0.04009 0.03926 1.02183 D40 -2.02999 0.00856 0.00000 -0.05047 -0.05136 -2.08135 D41 -0.25890 -0.00309 0.00000 0.07815 0.07730 -0.18160 D42 -2.52731 0.00335 0.00000 0.11139 0.11092 -2.41640 D43 2.00854 0.01020 0.00000 -0.16317 -0.16766 1.84088 D44 1.16277 0.00560 0.00000 -0.17063 -0.16614 0.99663 Item Value Threshold Converged? Maximum Force 0.047546 0.000450 NO RMS Force 0.010883 0.000300 NO Maximum Displacement 0.522469 0.001800 NO RMS Displacement 0.085545 0.001200 NO Predicted change in Energy=-4.933286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592519 -0.879199 0.181664 2 6 0 -1.402403 -2.115817 0.342169 3 6 0 -0.751893 -3.439565 0.382419 4 6 0 0.520349 -3.510830 -0.359854 5 6 0 0.854062 -2.285181 -1.147736 6 6 0 0.487233 -0.976812 -0.655900 7 1 0 -0.881392 0.054004 0.671339 8 1 0 -2.299151 -2.025889 0.958501 9 1 0 1.721806 -2.355900 -1.815196 10 1 0 1.022745 -0.082463 -0.963094 11 8 0 -0.502428 -2.950874 -2.004754 12 16 0 -1.750192 -1.948430 -1.671840 13 8 0 -1.202943 -0.611769 -2.151830 14 6 0 1.202621 -4.650317 -0.575229 15 1 0 2.004364 -4.732672 -1.293776 16 1 0 1.050865 -5.552933 -0.003423 17 6 0 -1.395077 -4.516871 0.847514 18 1 0 -0.931744 -5.486821 0.955736 19 1 0 -2.389596 -4.481034 1.265209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486908 0.000000 3 C 2.573165 1.475497 0.000000 4 C 2.908126 2.477069 1.474668 0.000000 5 C 2.415924 2.709268 2.500613 1.494770 0.000000 6 C 1.370002 2.421610 2.945962 2.551468 1.445094 7 H 1.092747 2.255644 3.507886 3.966897 3.434038 8 H 2.197945 1.091838 2.173559 3.448578 3.800818 9 H 3.394731 3.804280 3.481814 2.212552 1.097035 10 H 2.134090 3.423388 4.028633 3.517101 2.216870 11 O 3.013366 2.648645 2.449418 2.016263 1.737150 12 S 2.432887 2.050660 2.727649 3.052500 2.677727 13 O 2.426795 2.919242 3.823911 3.819093 2.835451 14 C 4.244614 3.748528 2.490610 1.345479 2.458277 15 H 4.875447 4.596771 3.475443 2.137150 2.708272 16 H 4.957697 4.236948 2.804485 2.139784 3.467908 17 C 3.784192 2.453667 1.338128 2.477642 3.744340 18 H 4.684489 3.458562 2.133611 2.782785 4.226606 19 H 4.168545 2.724115 2.132146 3.471297 4.600585 6 7 8 9 10 6 C 0.000000 7 H 2.167320 0.000000 8 H 3.386855 2.533467 0.000000 9 H 2.184038 4.332105 4.895957 0.000000 10 H 1.086739 2.513112 4.301677 2.526515 0.000000 11 O 2.587616 4.041581 3.586738 2.310226 3.411596 12 S 2.642394 3.202350 2.688131 3.498764 3.416626 13 O 2.286429 2.918379 3.588254 3.421911 2.578168 14 C 3.743385 5.294117 4.637064 2.659215 4.587819 15 H 4.100617 5.924654 5.560545 2.449646 4.764176 16 H 4.656640 5.968807 4.958624 3.735466 5.554080 17 C 4.281981 4.603021 2.652293 4.634089 5.365458 18 H 4.995103 5.548347 3.721272 4.951976 6.058797 19 H 4.924061 4.816007 2.475881 5.559561 5.996402 11 12 13 14 15 11 O 0.000000 12 S 1.634821 0.000000 13 O 2.446174 1.522016 0.000000 14 C 2.799793 4.149922 4.958052 0.000000 15 H 3.156627 4.689523 5.291967 1.079760 0.000000 16 H 3.631633 4.860245 5.840412 1.079216 1.801943 17 C 3.374107 3.615264 4.927758 2.964801 4.023417 18 H 3.921714 4.482658 5.787629 2.756648 3.774887 19 H 4.073751 3.930544 5.296745 4.039789 5.091032 16 17 18 19 16 H 0.000000 17 C 2.789293 0.000000 18 H 2.203429 1.080367 0.000000 19 H 3.820362 1.079269 1.797975 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 -1.040776 0.381104 -1.489658 2 6 0 -0.130134 1.245924 -0.693596 3 6 0 1.226721 0.784868 -0.342223 4 6 0 1.358683 -0.679972 -0.235101 5 6 0 0.072660 -1.433505 -0.347668 6 6 0 -0.978683 -0.960458 -1.218989 7 1 0 -1.743396 0.809661 -2.208519 8 1 0 -0.220858 2.321045 -0.860909 9 1 0 0.118059 -2.509416 -0.138292 10 1 0 -1.727406 -1.634915 -1.625834 11 8 0 -0.074502 -0.623425 1.181973 12 16 0 -1.174042 0.560483 0.932944 13 8 0 -2.373753 -0.237003 0.441779 14 6 0 2.462556 -1.304858 0.213559 15 1 0 2.478969 -2.347267 0.494622 16 1 0 3.433193 -0.835968 0.265647 17 6 0 2.166829 1.641808 0.073032 18 1 0 3.188438 1.353807 0.274439 19 1 0 2.016575 2.709274 0.125580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7698655 1.0465404 0.9417886 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 357.1602395951 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.012970 0.004774 0.011599 Ang= 2.07 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) = 0.508059087807E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0015 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 0.013757574 -0.018199998 0.026579163 2 6 -0.000619284 0.040107449 -0.024787118 3 6 -0.003609431 0.000180256 0.004003951 4 6 0.023486403 -0.017660667 0.015297118 5 6 -0.027058190 -0.030920682 -0.024180202 6 6 -0.001850376 0.012633377 0.022077495 7 1 -0.001855940 -0.005213849 -0.003324254 8 1 -0.001078293 0.001198138 -0.001336273 9 1 -0.004877177 0.000021230 -0.004718765 10 1 0.003649435 -0.002013702 -0.001798336 11 8 0.019637128 0.038591489 -0.012768874 12 16 0.003639178 0.007585779 -0.017482867 13 8 -0.027881410 -0.027144317 0.005461957 14 6 0.006987744 0.003922369 0.009601904 15 1 0.001149562 0.000227589 0.001693228 16 1 -0.003507771 -0.001348616 -0.003585893 17 6 0.001759653 -0.000374658 0.014028828 18 1 -0.001532387 -0.001273212 -0.004744470 19 1 -0.000196417 -0.000317976 -0.000016593 ------------------------------------------------------------------- Cartesian Forces: Max 0.040107449 RMS 0.014500914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047679715 RMS 0.012228729 Search for a saddle point. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07513 -0.00101 0.00362 0.00529 0.00937 Eigenvalues --- 0.01208 0.01500 0.01744 0.01980 0.02281 Eigenvalues --- 0.02446 0.02711 0.03370 0.03847 0.05890 Eigenvalues --- 0.08182 0.08463 0.09089 0.09426 0.09761 Eigenvalues --- 0.10476 0.10701 0.10795 0.11778 0.13008 Eigenvalues --- 0.13452 0.16675 0.17236 0.18678 0.19128 Eigenvalues --- 0.23888 0.26424 0.26452 0.26521 0.26671 Eigenvalues --- 0.27460 0.27591 0.28051 0.28413 0.34876 Eigenvalues --- 0.35905 0.37138 0.42485 0.44134 0.50288 Eigenvalues --- 0.53815 0.62166 0.66734 0.70194 0.76003 Eigenvalues --- 3.06234 Eigenvectors required to have negative eigenvalues: D1 R13 A25 D9 D3 1 -0.29631 0.27927 -0.26725 0.26174 -0.26122 D23 D35 D10 D36 D25 1 -0.25299 0.24784 0.23859 0.21267 -0.20702 RFO step: Lambda0=4.547018187D-02 Lambda=-4.03135883D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.10925412 RMS(Int)= 0.01434222 Iteration 2 RMS(Cart)= 0.01530657 RMS(Int)= 0.00286087 Iteration 3 RMS(Cart)= 0.00029019 RMS(Int)= 0.00285538 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00285538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80985 -0.02200 0.00000 -0.05024 -0.05176 2.75809 R2 2.58893 -0.01158 0.00000 0.00117 0.00197 2.59090 R3 2.06499 -0.00545 0.00000 0.00660 0.00660 2.07159 R4 2.78829 0.01994 0.00000 0.03175 0.02921 2.81750 R5 2.06327 0.00023 0.00000 -0.00222 -0.00222 2.06106 R6 2.78672 0.01301 0.00000 -0.00139 -0.00215 2.78457 R7 2.52869 0.00479 0.00000 -0.00276 -0.00276 2.52593 R8 2.82471 -0.00866 0.00000 -0.02129 -0.01997 2.80473 R9 3.81019 0.01997 0.00000 0.08419 0.08428 3.89447 R10 2.54259 -0.00126 0.00000 0.00108 0.00108 2.54367 R11 2.73083 0.01073 0.00000 -0.03952 -0.03720 2.69363 R12 2.07309 -0.00099 0.00000 -0.00491 -0.00491 2.06818 R13 3.28274 0.00168 0.00000 0.12639 0.12671 3.40945 R14 2.05364 0.00065 0.00000 0.00365 0.00365 2.05729 R15 3.08936 0.00406 0.00000 -0.09372 -0.09372 2.99565 R16 2.87619 -0.03559 0.00000 -0.03954 -0.03954 2.83666 R17 2.04045 -0.00029 0.00000 0.00208 0.00208 2.04253 R18 2.03942 -0.00028 0.00000 0.00115 0.00115 2.04057 R19 2.04160 0.00001 0.00000 -0.00179 -0.00179 2.03981 R20 2.03952 0.00016 0.00000 0.00191 0.00191 2.04144 A1 2.02196 0.00131 0.00000 0.02851 0.02228 2.04424 A2 2.11517 -0.00328 0.00000 -0.00515 -0.00291 2.11226 A3 2.14498 0.00154 0.00000 -0.02530 -0.02220 2.12279 A4 2.10476 -0.00709 0.00000 0.09485 0.08083 2.18559 A5 2.02616 -0.00096 0.00000 0.01526 0.01083 2.03698 A6 2.00490 0.00166 0.00000 -0.00002 -0.00352 2.00138 A7 1.99323 -0.00308 0.00000 -0.04110 -0.04984 1.94339 A8 2.11748 0.00254 0.00000 0.01987 0.02362 2.14109 A9 2.15403 0.00149 0.00000 0.02552 0.02997 2.18400 A10 2.00236 -0.00299 0.00000 0.05715 0.05460 2.05697 A11 1.53037 0.00870 0.00000 -0.00666 -0.00786 1.52251 A12 2.16395 0.01319 0.00000 -0.02794 -0.02649 2.13746 A13 2.09075 -0.00998 0.00000 -0.03199 -0.03090 2.05985 A14 1.94103 -0.01018 0.00000 -0.00623 -0.00537 1.93566 A15 2.10170 -0.01116 0.00000 0.00404 -0.00088 2.10082 A16 2.03133 0.00581 0.00000 -0.00821 -0.00844 2.02289 A17 2.05582 -0.00167 0.00000 0.05052 0.04927 2.10509 A18 1.89299 0.01863 0.00000 -0.06153 -0.05820 1.83478 A19 1.86795 -0.01385 0.00000 -0.04668 -0.04689 1.82106 A20 2.06309 0.00649 0.00000 0.02066 0.01655 2.07964 A21 2.09734 0.00111 0.00000 0.02978 0.02862 2.12596 A22 2.12211 -0.00763 0.00000 -0.05413 -0.05387 2.06824 A23 1.97287 0.02034 0.00000 -0.10952 -0.10860 1.86427 A24 1.83439 0.04200 0.00000 0.01777 0.01499 1.84938 A25 1.77201 0.03775 0.00000 0.01573 0.01573 1.78774 A26 2.15034 0.00041 0.00000 0.00195 0.00187 2.15220 A27 2.15580 -0.00004 0.00000 0.00158 0.00149 2.15729 A28 1.97491 -0.00027 0.00000 -0.00503 -0.00512 1.96980 A29 2.15493 0.00012 0.00000 0.00716 0.00685 2.16178 A30 2.15400 0.00048 0.00000 -0.00521 -0.00552 2.14848 A31 1.96734 -0.00014 0.00000 -0.00712 -0.00744 1.95990 D1 0.65016 0.01644 0.00000 -0.25851 -0.26438 0.38577 D2 -3.07669 0.00562 0.00000 -0.06223 -0.06284 -3.13953 D3 -2.53958 0.00675 0.00000 -0.30296 -0.30942 -2.84900 D4 0.01676 -0.00407 0.00000 -0.10669 -0.10788 -0.09112 D5 -0.15085 -0.00622 0.00000 0.08895 0.08548 -0.06537 D6 2.95290 -0.00704 0.00000 -0.02127 -0.02536 2.92753 D7 3.03979 0.00381 0.00000 0.13359 0.13021 -3.11318 D8 -0.13965 0.00298 0.00000 0.02337 0.01937 -0.12028 D9 -0.49009 -0.00964 0.00000 0.28467 0.28566 -0.20444 D10 2.85004 -0.01482 0.00000 0.25932 0.26203 3.11208 D11 -3.05310 0.00183 0.00000 0.08634 0.08393 -2.96917 D12 0.28703 -0.00335 0.00000 0.06098 0.06031 0.34734 D13 -0.11416 -0.00874 0.00000 -0.14494 -0.14229 -0.25645 D14 -1.01805 -0.01101 0.00000 -0.14838 -0.14437 -1.16242 D15 -3.01072 -0.00813 0.00000 -0.12869 -0.12603 -3.13675 D16 2.82417 -0.00331 0.00000 -0.11995 -0.11912 2.70505 D17 1.92028 -0.00558 0.00000 -0.12339 -0.12120 1.79908 D18 -0.07239 -0.00271 0.00000 -0.10370 -0.10286 -0.17525 D19 -3.06614 -0.00181 0.00000 0.07858 0.07740 -2.98873 D20 -0.05990 0.00271 0.00000 0.02769 0.02657 -0.03333 D21 0.29269 -0.00697 0.00000 0.05856 0.05969 0.35238 D22 -2.98425 -0.00245 0.00000 0.00767 0.00885 -2.97540 D23 0.60139 0.01612 0.00000 -0.03075 -0.02794 0.57345 D24 -3.00298 -0.00028 0.00000 0.08913 0.08873 -2.91426 D25 -2.77411 0.01903 0.00000 -0.04636 -0.04350 -2.81761 D26 -0.09530 0.00262 0.00000 0.07352 0.07317 -0.02213 D27 0.56866 -0.04768 0.00000 -0.05223 -0.05492 0.51374 D28 2.76360 -0.03164 0.00000 -0.08731 -0.08846 2.67514 D29 2.89691 0.00490 0.00000 -0.02694 -0.02662 2.87029 D30 -0.31977 0.00670 0.00000 -0.05348 -0.05315 -0.37293 D31 0.01203 0.00440 0.00000 -0.02160 -0.02163 -0.00960 D32 3.07853 0.00620 0.00000 -0.04813 -0.04817 3.03037 D33 1.11518 -0.00588 0.00000 0.00180 0.00151 1.11669 D34 -2.10151 -0.00407 0.00000 -0.02474 -0.02503 -2.12653 D35 -0.46551 -0.01390 0.00000 0.06561 0.06773 -0.39777 D36 2.71450 -0.01327 0.00000 0.17553 0.17307 2.88757 D37 -3.13802 0.00085 0.00000 -0.04061 -0.03888 3.10628 D38 0.04198 0.00148 0.00000 0.06932 0.06646 0.10844 D39 1.02183 0.00522 0.00000 0.03641 0.03788 1.05971 D40 -2.08135 0.00585 0.00000 0.14633 0.14322 -1.93813 D41 -0.18160 0.00059 0.00000 -0.17807 -0.17445 -0.35605 D42 -2.41640 -0.00027 0.00000 -0.16967 -0.17101 -2.58741 D43 1.84088 0.01782 0.00000 0.14210 0.13856 1.97944 D44 0.99663 0.01111 0.00000 0.16705 0.17058 1.16721 Item Value Threshold Converged? Maximum Force 0.047680 0.000450 NO RMS Force 0.012229 0.000300 NO Maximum Displacement 0.429427 0.001800 NO RMS Displacement 0.119090 0.001200 NO Predicted change in Energy=-2.246704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557570 -0.855400 0.166353 2 6 0 -1.298362 -2.073687 0.478108 3 6 0 -0.754087 -3.458640 0.385264 4 6 0 0.537679 -3.480948 -0.323353 5 6 0 0.923730 -2.276260 -1.099588 6 6 0 0.529370 -0.978899 -0.660131 7 1 0 -0.912068 0.124286 0.507359 8 1 0 -2.162877 -1.967348 1.134501 9 1 0 1.767327 -2.399716 -1.785801 10 1 0 1.017315 -0.110799 -1.100041 11 8 0 -0.493997 -2.914352 -2.015030 12 16 0 -1.743501 -2.068811 -1.528462 13 8 0 -1.430187 -0.697890 -2.053524 14 6 0 1.224498 -4.618495 -0.538096 15 1 0 2.033167 -4.698108 -1.250820 16 1 0 1.087991 -5.517898 0.043676 17 6 0 -1.469119 -4.538650 0.715394 18 1 0 -1.057341 -5.533907 0.786456 19 1 0 -2.477260 -4.483853 1.099655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459516 0.000000 3 C 2.619810 1.490957 0.000000 4 C 2.886674 2.448217 1.473531 0.000000 5 C 2.411576 2.732737 2.533353 1.484201 0.000000 6 C 1.371046 2.415523 2.981481 2.524627 1.425408 7 H 1.096239 2.231852 3.588486 3.973609 3.422726 8 H 2.179622 1.090664 2.184033 3.421889 3.822790 9 H 3.406019 3.824921 3.491757 2.195416 1.094434 10 H 2.153705 3.421380 4.068419 3.491590 2.167482 11 O 3.000293 2.751265 2.474936 2.060863 1.804202 12 S 2.398166 2.055358 2.563769 2.941122 2.709444 13 O 2.390424 2.884330 3.745203 3.822486 2.990346 14 C 4.222903 3.724721 2.472379 1.346050 2.427304 15 H 4.846309 4.579942 3.461479 2.139664 2.668159 16 H 4.945888 4.212600 2.783967 2.141663 3.441258 17 C 3.833889 2.482238 1.336667 2.494988 3.760093 18 H 4.745811 3.482282 2.135333 2.826730 4.253712 19 H 4.209743 2.754092 2.128554 3.481469 4.612686 6 7 8 9 10 6 C 0.000000 7 H 2.158192 0.000000 8 H 3.383184 2.516499 0.000000 9 H 2.195084 4.336857 4.915446 0.000000 10 H 1.088672 2.522205 4.307386 2.504381 0.000000 11 O 2.574686 3.971216 3.688025 2.330446 3.313785 12 S 2.666055 3.105725 2.697692 3.535765 3.411665 13 O 2.420821 2.739078 3.508827 3.632076 2.691481 14 C 3.707393 5.305834 4.615244 2.602769 4.547310 15 H 4.054977 5.917862 5.545593 2.374759 4.700861 16 H 4.627085 6.004122 4.936036 3.678524 5.527188 17 C 4.307883 4.700698 2.696025 4.615798 5.392960 18 H 5.035709 5.666935 3.750158 4.941498 6.105175 19 H 4.941799 4.902611 2.536306 5.539495 6.014509 11 12 13 14 15 11 O 0.000000 12 S 1.585228 0.000000 13 O 2.406374 1.501093 0.000000 14 C 2.835254 4.036178 4.971420 0.000000 15 H 3.186277 4.610153 5.351719 1.080860 0.000000 16 H 3.676875 4.731296 5.828546 1.079824 1.800315 17 C 3.323315 3.348175 4.734962 2.972068 4.019631 18 H 3.876564 4.223334 5.620637 2.792706 3.794773 19 H 4.012223 3.643876 5.037104 4.050108 5.090638 16 17 18 19 16 H 0.000000 17 C 2.819387 0.000000 18 H 2.270337 1.079419 0.000000 19 H 3.859450 1.080282 1.793565 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 -1.136857 0.099374 -1.479006 2 6 0 -0.189599 1.085444 -0.968559 3 6 0 1.168317 0.777792 -0.435299 4 6 0 1.346329 -0.669585 -0.223866 5 6 0 0.133862 -1.525588 -0.229818 6 6 0 -0.976576 -1.196426 -1.060701 7 1 0 -1.990125 0.402615 -2.096839 8 1 0 -0.324558 2.114400 -1.304093 9 1 0 0.266673 -2.545288 0.144825 10 1 0 -1.741417 -1.952601 -1.229301 11 8 0 -0.078992 -0.527176 1.257802 12 16 0 -1.046465 0.660792 0.850766 13 8 0 -2.339167 -0.053107 0.581413 14 6 0 2.488602 -1.194446 0.257364 15 1 0 2.562371 -2.200603 0.645264 16 1 0 3.442717 -0.690688 0.213658 17 6 0 2.008627 1.726382 -0.010170 18 1 0 3.039851 1.543307 0.250991 19 1 0 1.776977 2.780776 -0.050162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7378423 1.0837378 0.9652910 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 357.7914372264 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997889 0.062073 -0.014535 -0.012407 Ang= 7.45 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) = 0.558864567139E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 1.0016 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 0.016694344 -0.011642978 0.030994177 2 6 -0.010830005 0.016337972 -0.024562173 3 6 0.004247328 0.019086761 0.012006725 4 6 0.024082077 -0.030264217 0.011448498 5 6 -0.025798704 -0.023146028 -0.018128900 6 6 0.008635311 0.012335479 0.006207243 7 1 -0.000210403 -0.005374231 0.000506419 8 1 -0.000596761 0.000767893 0.000480585 9 1 -0.002732805 0.002678606 -0.003326577 10 1 0.001390436 0.001469088 0.002141133 11 8 0.017010928 0.023676407 -0.005920879 12 16 -0.014806249 0.010531566 -0.033842598 13 8 -0.023471209 -0.014820931 0.003703482 14 6 0.009541236 0.000574918 0.011445469 15 1 0.001130362 0.000218876 0.001844372 16 1 -0.004316521 -0.001692834 -0.004188760 17 6 0.001395364 0.000741575 0.017115705 18 1 -0.001236756 -0.001271581 -0.007739716 19 1 -0.000127971 -0.000206339 -0.000184204 ------------------------------------------------------------------- Cartesian Forces: Max 0.033842598 RMS 0.013341200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056192695 RMS 0.014114553 Search for a saddle point. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04919 0.00129 0.00405 0.00551 0.00910 Eigenvalues --- 0.01360 0.01418 0.01746 0.01925 0.02328 Eigenvalues --- 0.02508 0.02716 0.03346 0.03930 0.05919 Eigenvalues --- 0.08028 0.08460 0.09090 0.09410 0.10364 Eigenvalues --- 0.10549 0.10834 0.10883 0.11686 0.13029 Eigenvalues --- 0.13485 0.17216 0.17445 0.18838 0.19126 Eigenvalues --- 0.23997 0.26430 0.26461 0.26526 0.26681 Eigenvalues --- 0.27459 0.27593 0.28057 0.28492 0.35024 Eigenvalues --- 0.35834 0.37563 0.42540 0.44625 0.50377 Eigenvalues --- 0.53850 0.62977 0.66746 0.70283 0.76120 Eigenvalues --- 3.07879 Eigenvectors required to have negative eigenvalues: D23 R13 D35 R9 D27 1 -0.30975 0.30763 0.28240 -0.25763 0.22578 A25 D25 A24 D32 D1 1 -0.22210 -0.21977 -0.19143 -0.17419 -0.17331 RFO step: Lambda0=5.126338133D-02 Lambda=-4.03814349D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.04114430 RMS(Int)= 0.00187884 Iteration 2 RMS(Cart)= 0.00231146 RMS(Int)= 0.00106978 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00106977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75809 -0.01197 0.00000 -0.06198 -0.06170 2.69639 R2 2.59090 -0.00170 0.00000 0.05134 0.05133 2.64223 R3 2.07159 -0.00458 0.00000 0.00121 0.00121 2.07280 R4 2.81750 0.00580 0.00000 -0.01186 -0.01197 2.80553 R5 2.06106 0.00084 0.00000 -0.00437 -0.00437 2.05668 R6 2.78457 0.00961 0.00000 0.02608 0.02588 2.81045 R7 2.52593 0.00285 0.00000 0.00173 0.00173 2.52766 R8 2.80473 -0.00358 0.00000 -0.00494 -0.00372 2.80101 R9 3.89447 0.03148 0.00000 -0.08256 -0.08221 3.81226 R10 2.54367 0.00255 0.00000 0.00584 0.00584 2.54951 R11 2.69363 0.00925 0.00000 -0.04638 -0.04650 2.64713 R12 2.06818 -0.00032 0.00000 -0.00361 -0.00361 2.06457 R13 3.40945 0.01062 0.00000 0.20003 0.19885 3.60830 R14 2.05729 0.00093 0.00000 -0.00226 -0.00226 2.05503 R15 2.99565 0.01863 0.00000 -0.06807 -0.06807 2.92758 R16 2.83666 -0.01973 0.00000 -0.03557 -0.03557 2.80109 R17 2.04253 -0.00039 0.00000 -0.00267 -0.00267 2.03986 R18 2.04057 -0.00030 0.00000 -0.00336 -0.00336 2.03721 R19 2.03981 0.00019 0.00000 0.00019 0.00019 2.03999 R20 2.04144 0.00004 0.00000 0.00053 0.00053 2.04197 A1 2.04424 0.00481 0.00000 0.03159 0.03077 2.07501 A2 2.11226 -0.00511 0.00000 -0.00238 -0.00260 2.10966 A3 2.12279 -0.00012 0.00000 -0.03319 -0.03314 2.08964 A4 2.18559 -0.00614 0.00000 -0.01525 -0.01634 2.16924 A5 2.03698 0.00024 0.00000 0.02030 0.01976 2.05675 A6 2.00138 0.00169 0.00000 0.01659 0.01632 2.01770 A7 1.94339 0.00205 0.00000 0.02478 0.02389 1.96727 A8 2.14109 -0.00091 0.00000 -0.01074 -0.01011 2.13098 A9 2.18400 -0.00043 0.00000 -0.01421 -0.01390 2.17010 A10 2.05697 -0.00421 0.00000 0.00287 0.00027 2.05723 A11 1.52251 0.01603 0.00000 -0.00263 -0.00200 1.52051 A12 2.13746 0.01208 0.00000 -0.00263 -0.00320 2.13427 A13 2.05985 -0.00668 0.00000 0.01648 0.01727 2.07712 A14 1.93566 -0.01466 0.00000 -0.02872 -0.02972 1.90594 A15 2.10082 -0.00501 0.00000 0.03609 0.03142 2.13224 A16 2.02289 -0.00016 0.00000 -0.00320 -0.00564 2.01726 A17 2.10509 -0.00065 0.00000 0.01108 0.00898 2.11407 A18 1.83478 0.02563 0.00000 -0.02555 -0.02555 1.80923 A19 1.82106 -0.02098 0.00000 -0.00796 -0.00751 1.81355 A20 2.07964 -0.00113 0.00000 -0.00537 -0.00730 2.07234 A21 2.12596 -0.00018 0.00000 -0.03894 -0.03990 2.08606 A22 2.06824 0.00178 0.00000 0.05574 0.05510 2.12334 A23 1.86427 0.04600 0.00000 0.03145 0.03236 1.89662 A24 1.84938 0.05619 0.00000 -0.02691 -0.02501 1.82437 A25 1.78774 0.04641 0.00000 0.11272 0.11272 1.90046 A26 2.15220 0.00051 0.00000 -0.00207 -0.00208 2.15012 A27 2.15729 -0.00009 0.00000 0.00081 0.00079 2.15808 A28 1.96980 -0.00024 0.00000 0.00044 0.00042 1.97022 A29 2.16178 -0.00036 0.00000 0.00272 0.00269 2.16447 A30 2.14848 0.00086 0.00000 -0.00059 -0.00062 2.14786 A31 1.95990 0.00046 0.00000 -0.00440 -0.00443 1.95547 D1 0.38577 0.01499 0.00000 -0.02941 -0.02956 0.35621 D2 -3.13953 0.00238 0.00000 0.04219 0.04216 -3.09736 D3 -2.84900 0.01003 0.00000 -0.07863 -0.07948 -2.92848 D4 -0.09112 -0.00259 0.00000 -0.00703 -0.00776 -0.09887 D5 -0.06537 -0.00431 0.00000 -0.07270 -0.07178 -0.13715 D6 2.92753 -0.00039 0.00000 0.02255 0.02021 2.94774 D7 -3.11318 0.00098 0.00000 -0.02496 -0.02413 -3.13732 D8 -0.12028 0.00489 0.00000 0.07029 0.06785 -0.05243 D9 -0.20444 -0.01049 0.00000 0.03209 0.03171 -0.17273 D10 3.11208 -0.01460 0.00000 0.03424 0.03362 -3.13749 D11 -2.96917 0.00214 0.00000 -0.03913 -0.03944 -3.00861 D12 0.34734 -0.00198 0.00000 -0.03698 -0.03753 0.30981 D13 -0.25645 -0.00382 0.00000 0.06255 0.06218 -0.19426 D14 -1.16242 -0.01226 0.00000 -0.05098 -0.05230 -1.21471 D15 -3.13675 -0.00800 0.00000 -0.01403 -0.01462 3.13182 D16 2.70505 0.00037 0.00000 0.06090 0.06081 2.76586 D17 1.79908 -0.00807 0.00000 -0.05263 -0.05367 1.74541 D18 -0.17525 -0.00381 0.00000 -0.01568 -0.01599 -0.19124 D19 -2.98873 -0.00422 0.00000 0.02674 0.02684 -2.96189 D20 -0.03333 0.00263 0.00000 0.01025 0.01036 -0.02297 D21 0.35238 -0.00915 0.00000 0.02522 0.02512 0.37750 D22 -2.97540 -0.00230 0.00000 0.00874 0.00864 -2.96677 D23 0.57345 0.01311 0.00000 -0.15884 -0.16014 0.41331 D24 -2.91426 -0.00480 0.00000 -0.02217 -0.02350 -2.93775 D25 -2.81761 0.01995 0.00000 -0.08854 -0.08895 -2.90656 D26 -0.02213 0.00205 0.00000 0.04813 0.04770 0.02556 D27 0.51374 -0.04994 0.00000 0.02908 0.03035 0.54409 D28 2.67514 -0.03284 0.00000 0.01940 0.02065 2.69579 D29 2.87029 0.00812 0.00000 -0.00098 -0.00075 2.86954 D30 -0.37293 0.01047 0.00000 -0.01171 -0.01148 -0.38440 D31 -0.00960 0.00359 0.00000 -0.07574 -0.07594 -0.08554 D32 3.03037 0.00594 0.00000 -0.08647 -0.08667 2.94370 D33 1.11669 -0.00813 0.00000 0.02435 0.02432 1.14100 D34 -2.12653 -0.00578 0.00000 0.01362 0.01359 -2.11294 D35 -0.39777 -0.01122 0.00000 0.15759 0.15805 -0.23972 D36 2.88757 -0.01485 0.00000 0.07343 0.07227 2.95984 D37 3.10628 0.00749 0.00000 0.01695 0.01649 3.12277 D38 0.10844 0.00386 0.00000 -0.06721 -0.06930 0.03914 D39 1.05971 0.01477 0.00000 0.04121 0.04137 1.10109 D40 -1.93813 0.01114 0.00000 -0.04295 -0.04441 -1.98254 D41 -0.35605 0.01581 0.00000 0.04757 0.04555 -0.31050 D42 -2.58741 0.01423 0.00000 0.05260 0.05226 -2.53515 D43 1.97944 0.01864 0.00000 -0.03672 -0.03925 1.94019 D44 1.16721 0.01261 0.00000 -0.03396 -0.03143 1.13578 Item Value Threshold Converged? Maximum Force 0.056193 0.000450 NO RMS Force 0.014115 0.000300 NO Maximum Displacement 0.134600 0.001800 NO RMS Displacement 0.041744 0.001200 NO Predicted change in Energy= 5.487314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559009 -0.876118 0.190473 2 6 0 -1.285482 -2.058240 0.523302 3 6 0 -0.748061 -3.435701 0.389571 4 6 0 0.543153 -3.479414 -0.347107 5 6 0 0.982207 -2.250157 -1.049368 6 6 0 0.535537 -0.976730 -0.673719 7 1 0 -0.924866 0.113020 0.491964 8 1 0 -2.159473 -1.954431 1.163509 9 1 0 1.822713 -2.373971 -1.736263 10 1 0 0.983793 -0.072298 -1.078280 11 8 0 -0.500673 -2.985579 -2.001281 12 16 0 -1.705624 -2.106197 -1.583164 13 8 0 -1.488590 -0.726893 -2.080705 14 6 0 1.207342 -4.632525 -0.569307 15 1 0 2.001033 -4.726975 -1.294800 16 1 0 1.072421 -5.523236 0.022818 17 6 0 -1.470384 -4.514701 0.710715 18 1 0 -1.066341 -5.513407 0.779235 19 1 0 -2.474985 -4.455824 1.104326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426867 0.000000 3 C 2.574267 1.484623 0.000000 4 C 2.877656 2.474117 1.487225 0.000000 5 C 2.408431 2.766322 2.543598 1.482232 0.000000 6 C 1.398206 2.432824 2.970648 2.523918 1.400801 7 H 1.096878 2.201226 3.554598 3.970479 3.405472 8 H 2.161260 1.088349 2.187516 3.451336 3.854145 9 H 3.410055 3.855670 3.500760 2.188386 1.092522 10 H 2.153160 3.414475 4.057880 3.512438 2.178052 11 O 3.042534 2.801678 2.445401 2.017360 1.909429 12 S 2.444097 2.148492 2.564409 2.910423 2.744103 13 O 2.458584 2.931653 3.740093 3.835325 3.080395 14 C 4.219936 3.746319 2.485042 1.349142 2.440660 15 H 4.856846 4.607474 3.473041 2.140080 2.689399 16 H 4.928020 4.220946 2.794005 2.143403 3.445398 17 C 3.786891 2.470529 1.337582 2.499028 3.773759 18 H 4.701965 3.471556 2.137756 2.827763 4.264872 19 H 4.161777 2.738780 2.129270 3.488437 4.632013 6 7 8 9 10 6 C 0.000000 7 H 2.163134 0.000000 8 H 3.405053 2.499916 0.000000 9 H 2.176719 4.324270 4.943936 0.000000 10 H 1.087474 2.478506 4.295133 2.536618 0.000000 11 O 2.621379 3.999691 3.718976 2.417110 3.397466 12 S 2.669380 3.136984 2.788050 3.541794 3.409490 13 O 2.477725 2.764393 3.532968 3.714328 2.747004 14 C 3.718476 5.309690 4.637918 2.615633 4.593986 15 H 4.074035 5.931186 5.571364 2.400691 4.769453 16 H 4.630780 5.998053 4.947998 3.684450 5.561744 17 C 4.296233 4.664895 2.689768 4.627625 5.381305 18 H 5.025786 5.635532 3.742848 4.952819 6.104022 19 H 4.932421 4.863352 2.521907 5.556372 5.995183 11 12 13 14 15 11 O 0.000000 12 S 1.549207 0.000000 13 O 2.466567 1.482273 0.000000 14 C 2.771335 3.986930 4.980596 0.000000 15 H 3.128915 4.548729 5.366170 1.079447 0.000000 16 H 3.607119 4.687523 5.829966 1.078045 1.797907 17 C 3.260902 3.334383 4.705300 2.970279 4.014709 18 H 3.800153 4.195079 5.591804 2.786422 3.785350 19 H 3.962868 3.651748 5.002232 4.048679 5.085673 16 17 18 19 16 H 0.000000 17 C 2.820674 0.000000 18 H 2.268604 1.079518 0.000000 19 H 3.859161 1.080564 1.791213 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 -1.116461 0.116330 -1.501610 2 6 0 -0.196886 1.097504 -1.024505 3 6 0 1.138571 0.785653 -0.455815 4 6 0 1.334714 -0.668717 -0.214618 5 6 0 0.149973 -1.553749 -0.315220 6 6 0 -0.979222 -1.205695 -1.067563 7 1 0 -1.996259 0.407630 -2.088332 8 1 0 -0.344697 2.128611 -1.339900 9 1 0 0.287972 -2.571010 0.058599 10 1 0 -1.770664 -1.922369 -1.273960 11 8 0 -0.021945 -0.501934 1.269094 12 16 0 -1.036065 0.606662 0.891447 13 8 0 -2.351985 -0.019132 0.619656 14 6 0 2.483099 -1.167349 0.288138 15 1 0 2.566511 -2.163528 0.695414 16 1 0 3.430374 -0.655457 0.235058 17 6 0 1.964874 1.741443 -0.016710 18 1 0 2.996325 1.571169 0.252503 19 1 0 1.726939 2.794374 -0.065105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7030572 1.0773801 0.9747301 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 357.1068769204 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002793 -0.002613 -0.003570 Ang= -0.60 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) = 0.596219495956E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0017 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 0.007838199 -0.011378526 0.019070235 2 6 0.000024932 0.015846936 -0.014471308 3 6 0.007258919 0.012539742 0.007314089 4 6 0.018015448 -0.025852527 0.017795057 5 6 -0.008490707 -0.009071069 -0.007376937 6 6 0.009354066 0.003925094 0.014323196 7 1 0.000336804 -0.003933817 0.001307656 8 1 -0.001346516 0.000012312 0.000387336 9 1 -0.001519560 0.002241360 -0.003119050 10 1 0.001473626 -0.000829861 -0.001110938 11 8 -0.012005817 0.026579658 -0.016973041 12 16 -0.008747521 0.002558403 -0.035635584 13 8 -0.017336942 -0.013760872 0.000078790 14 6 0.008664033 0.004127695 0.011657419 15 1 0.001339658 0.000443778 0.001542005 16 1 -0.005415070 -0.002168760 -0.004572257 17 6 0.001793491 -0.000008839 0.018540987 18 1 -0.001143375 -0.001152950 -0.008371818 19 1 -0.000093668 -0.000117756 -0.000385838 ------------------------------------------------------------------- Cartesian Forces: Max 0.035635584 RMS 0.010949793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056987525 RMS 0.013509291 Search for a saddle point. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06272 -0.00437 0.00505 0.00563 0.00727 Eigenvalues --- 0.01229 0.01675 0.01728 0.02046 0.02297 Eigenvalues --- 0.02527 0.02810 0.03268 0.03887 0.05705 Eigenvalues --- 0.08247 0.08454 0.09194 0.09404 0.10431 Eigenvalues --- 0.10559 0.10844 0.11006 0.11838 0.13162 Eigenvalues --- 0.13576 0.17305 0.17523 0.18983 0.19163 Eigenvalues --- 0.24077 0.26430 0.26462 0.26526 0.26683 Eigenvalues --- 0.27458 0.27594 0.28084 0.28511 0.35021 Eigenvalues --- 0.35652 0.37707 0.42555 0.44784 0.50401 Eigenvalues --- 0.53912 0.63148 0.66766 0.70313 0.76249 Eigenvalues --- 3.06746 Eigenvectors required to have negative eigenvalues: R13 D23 D35 R15 D27 1 0.55183 -0.28162 0.24126 -0.21963 0.21057 D1 D25 D36 D43 D28 1 -0.18170 -0.18128 0.17425 -0.17370 0.16745 RFO step: Lambda0=7.826957083D-03 Lambda=-6.73350253D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.07087415 RMS(Int)= 0.00523512 Iteration 2 RMS(Cart)= 0.00494907 RMS(Int)= 0.00023192 Iteration 3 RMS(Cart)= 0.00001652 RMS(Int)= 0.00023180 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69639 -0.01226 0.00000 -0.06857 -0.06857 2.62782 R2 2.64223 -0.00128 0.00000 -0.00308 -0.00301 2.63921 R3 2.07280 -0.00330 0.00000 -0.00305 -0.00305 2.06975 R4 2.80553 0.00403 0.00000 -0.01412 -0.01426 2.79127 R5 2.05668 0.00131 0.00000 0.00375 0.00375 2.06043 R6 2.81045 0.00196 0.00000 -0.00658 -0.00669 2.80376 R7 2.52766 0.00308 0.00000 0.00158 0.00158 2.52925 R8 2.80101 -0.00682 0.00000 -0.01404 -0.01441 2.78660 R9 3.81226 0.04124 0.00000 0.11204 0.11220 3.92445 R10 2.54951 -0.00122 0.00000 -0.00516 -0.00516 2.54434 R11 2.64713 -0.00070 0.00000 -0.03760 -0.03749 2.60964 R12 2.06457 0.00054 0.00000 -0.00105 -0.00105 2.06352 R13 3.60830 0.02526 0.00000 0.16596 0.16613 3.77443 R14 2.05503 0.00033 0.00000 0.00216 0.00216 2.05719 R15 2.92758 0.00433 0.00000 -0.07330 -0.07330 2.85428 R16 2.80109 -0.01537 0.00000 -0.06837 -0.06837 2.73272 R17 2.03986 -0.00009 0.00000 0.00022 0.00022 2.04008 R18 2.03721 -0.00004 0.00000 0.00142 0.00142 2.03863 R19 2.03999 0.00011 0.00000 -0.00085 -0.00085 2.03914 R20 2.04197 -0.00006 0.00000 -0.00241 -0.00241 2.03956 A1 2.07501 0.00357 0.00000 0.02305 0.02294 2.09795 A2 2.10966 -0.00353 0.00000 -0.01149 -0.01178 2.09788 A3 2.08964 -0.00012 0.00000 -0.01637 -0.01660 2.07305 A4 2.16924 -0.00285 0.00000 -0.01277 -0.01274 2.15650 A5 2.05675 0.00015 0.00000 0.01144 0.01142 2.06817 A6 2.01770 0.00043 0.00000 0.00391 0.00389 2.02159 A7 1.96727 -0.00206 0.00000 0.00250 0.00238 1.96966 A8 2.13098 0.00152 0.00000 0.00243 0.00249 2.13347 A9 2.17010 0.00124 0.00000 -0.00570 -0.00564 2.16446 A10 2.05723 0.00073 0.00000 0.00126 0.00124 2.05848 A11 1.52051 0.01961 0.00000 -0.02132 -0.02097 1.49954 A12 2.13427 0.00836 0.00000 0.02156 0.02144 2.15571 A13 2.07712 -0.00800 0.00000 -0.01928 -0.01937 2.05775 A14 1.90594 -0.01674 0.00000 0.00328 0.00368 1.90962 A15 2.13224 -0.00242 0.00000 -0.00550 -0.00566 2.12658 A16 2.01726 -0.00257 0.00000 0.01031 0.01001 2.02727 A17 2.11407 0.00201 0.00000 0.00488 0.00418 2.11825 A18 1.80923 0.02250 0.00000 -0.01893 -0.01845 1.79078 A19 1.81355 -0.02104 0.00000 -0.02385 -0.02386 1.78969 A20 2.07234 -0.00144 0.00000 -0.00502 -0.00479 2.06755 A21 2.08606 0.00303 0.00000 0.00594 0.00575 2.09181 A22 2.12334 -0.00146 0.00000 -0.00162 -0.00176 2.12158 A23 1.89662 0.05004 0.00000 0.01136 0.01204 1.90867 A24 1.82437 0.05699 0.00000 0.04037 0.03972 1.86408 A25 1.90046 0.03159 0.00000 0.16526 0.16526 2.06572 A26 2.15012 0.00024 0.00000 0.00317 0.00309 2.15321 A27 2.15808 -0.00004 0.00000 -0.00171 -0.00179 2.15629 A28 1.97022 0.00005 0.00000 0.00071 0.00063 1.97085 A29 2.16447 -0.00056 0.00000 -0.00447 -0.00479 2.15968 A30 2.14786 0.00094 0.00000 0.00457 0.00425 2.15210 A31 1.95547 0.00074 0.00000 0.00771 0.00738 1.96285 D1 0.35621 0.00838 0.00000 0.00457 0.00459 0.36080 D2 -3.09736 -0.00024 0.00000 0.01546 0.01558 -3.08179 D3 -2.92848 0.00776 0.00000 -0.03527 -0.03545 -2.96393 D4 -0.09887 -0.00087 0.00000 -0.02438 -0.02447 -0.12334 D5 -0.13715 -0.00016 0.00000 -0.01854 -0.01877 -0.15592 D6 2.94774 0.00251 0.00000 -0.03252 -0.03287 2.91488 D7 -3.13732 0.00075 0.00000 0.02047 0.02036 -3.11695 D8 -0.05243 0.00341 0.00000 0.00649 0.00627 -0.04616 D9 -0.17273 -0.00733 0.00000 0.00452 0.00462 -0.16811 D10 -3.13749 -0.01160 0.00000 0.00966 0.00971 -3.12778 D11 -3.00861 0.00115 0.00000 -0.00745 -0.00742 -3.01603 D12 0.30981 -0.00312 0.00000 -0.00232 -0.00233 0.30748 D13 -0.19426 -0.00138 0.00000 0.00230 0.00224 -0.19203 D14 -1.21471 -0.01291 0.00000 -0.02379 -0.02372 -1.23843 D15 3.13182 -0.00732 0.00000 -0.01776 -0.01799 3.11383 D16 2.76586 0.00303 0.00000 -0.00198 -0.00198 2.76388 D17 1.74541 -0.00850 0.00000 -0.02807 -0.02793 1.71748 D18 -0.19124 -0.00291 0.00000 -0.02204 -0.02220 -0.21345 D19 -2.96189 -0.00491 0.00000 -0.05431 -0.05430 -3.01619 D20 -0.02297 0.00251 0.00000 -0.00249 -0.00244 -0.02541 D21 0.37750 -0.00936 0.00000 -0.04954 -0.04958 0.32791 D22 -2.96677 -0.00194 0.00000 0.00228 0.00227 -2.96449 D23 0.41331 0.00930 0.00000 -0.01695 -0.01706 0.39625 D24 -2.93775 -0.00620 0.00000 0.03482 0.03495 -2.90280 D25 -2.90656 0.01679 0.00000 0.00680 0.00633 -2.90023 D26 0.02556 0.00130 0.00000 0.05858 0.05833 0.08390 D27 0.54409 -0.04061 0.00000 -0.03558 -0.03569 0.50840 D28 2.69579 -0.02694 0.00000 -0.02008 -0.02010 2.67569 D29 2.86954 0.00916 0.00000 0.01337 0.01351 2.88305 D30 -0.38440 0.01216 0.00000 0.03898 0.03912 -0.34528 D31 -0.08554 0.00224 0.00000 -0.00906 -0.00880 -0.09434 D32 2.94370 0.00524 0.00000 0.01655 0.01681 2.96051 D33 1.14100 -0.00783 0.00000 0.02833 0.02793 1.16893 D34 -2.11294 -0.00483 0.00000 0.05394 0.05354 -2.05941 D35 -0.23972 -0.00930 0.00000 0.02159 0.02157 -0.21815 D36 2.95984 -0.01217 0.00000 0.03563 0.03567 2.99551 D37 3.12277 0.00761 0.00000 -0.03354 -0.03372 3.08905 D38 0.03914 0.00474 0.00000 -0.01950 -0.01962 0.01952 D39 1.10109 0.01602 0.00000 0.00955 0.00902 1.11011 D40 -1.98254 0.01314 0.00000 0.02360 0.02312 -1.95942 D41 -0.31050 0.02168 0.00000 -0.02415 -0.02409 -0.33459 D42 -2.53515 0.01861 0.00000 -0.00848 -0.00893 -2.54408 D43 1.94019 0.01697 0.00000 0.01054 0.01087 1.95107 D44 1.13578 0.01284 0.00000 0.03677 0.03644 1.17222 Item Value Threshold Converged? Maximum Force 0.056988 0.000450 NO RMS Force 0.013509 0.000300 NO Maximum Displacement 0.541063 0.001800 NO RMS Displacement 0.070698 0.001200 NO Predicted change in Energy=-2.097301D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512314 -0.901790 0.206396 2 6 0 -1.254128 -2.034198 0.524330 3 6 0 -0.739443 -3.412058 0.388837 4 6 0 0.556751 -3.474865 -0.330373 5 6 0 1.026743 -2.256409 -1.015162 6 6 0 0.587072 -0.999453 -0.649373 7 1 0 -0.879895 0.092688 0.481165 8 1 0 -2.139970 -1.917293 1.149182 9 1 0 1.850675 -2.387646 -1.719649 10 1 0 1.033474 -0.096931 -1.063218 11 8 0 -0.531719 -2.985106 -2.029839 12 16 0 -1.734233 -2.161281 -1.634060 13 8 0 -1.774909 -0.771088 -2.030155 14 6 0 1.232507 -4.619254 -0.546114 15 1 0 2.042112 -4.706183 -1.254949 16 1 0 1.074308 -5.521497 0.023744 17 6 0 -1.482345 -4.484384 0.688135 18 1 0 -1.099186 -5.492978 0.705797 19 1 0 -2.490792 -4.419651 1.067225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390582 0.000000 3 C 2.527116 1.477077 0.000000 4 C 2.837558 2.466845 1.483687 0.000000 5 C 2.386606 2.760759 2.534986 1.474606 0.000000 6 C 1.396612 2.416256 2.942480 2.496066 1.380960 7 H 1.095263 2.159989 3.508774 3.930646 3.375281 8 H 2.137605 1.090331 2.184930 3.447813 3.850643 9 H 3.391332 3.847099 3.493401 2.187778 1.091966 10 H 2.156195 3.392114 4.030108 3.489235 2.160023 11 O 3.056359 2.819554 2.464839 2.076732 1.997342 12 S 2.542967 2.214791 2.578015 2.945116 2.831090 13 O 2.571651 2.896905 3.728061 3.954277 3.329511 14 C 4.174950 3.743224 2.494002 1.346409 2.417723 15 H 4.809784 4.601145 3.480494 2.139458 2.662680 16 H 4.887988 4.222968 2.805837 2.140553 3.426717 17 C 3.742728 2.466238 1.338419 2.492870 3.763060 18 H 4.655408 3.467001 2.135440 2.808657 4.237529 19 H 4.126833 2.741251 2.131355 3.483306 4.624825 6 7 8 9 10 6 C 0.000000 7 H 2.150088 0.000000 8 H 3.393226 2.464560 0.000000 9 H 2.160848 4.295539 4.937273 0.000000 10 H 1.088618 2.466183 4.275415 2.519146 0.000000 11 O 2.664620 3.987378 3.719256 2.475678 3.424287 12 S 2.776312 3.206937 2.823223 3.593067 3.499657 13 O 2.745481 2.802479 3.399300 3.981776 3.045730 14 C 3.678344 5.264973 4.642006 2.596033 4.556141 15 H 4.027867 5.880593 5.572033 2.372384 4.722215 16 H 4.597757 5.962149 4.958677 3.669221 5.532547 17 C 4.268040 4.621187 2.689794 4.615491 5.352227 18 H 4.987155 5.594480 3.750379 4.922149 6.065886 19 H 4.910978 4.826971 2.528159 5.544731 5.970356 11 12 13 14 15 11 O 0.000000 12 S 1.510420 0.000000 13 O 2.539173 1.446092 0.000000 14 C 2.825664 4.003349 5.104441 0.000000 15 H 3.191734 4.569577 5.536747 1.079566 0.000000 16 H 3.637280 4.682656 5.907870 1.078799 1.799009 17 C 3.246368 3.294366 4.611211 2.985295 4.030703 18 H 3.754350 4.120488 5.498935 2.787018 3.785673 19 H 3.935440 3.601327 4.839242 4.062716 5.101157 16 17 18 19 16 H 0.000000 17 C 2.837868 0.000000 18 H 2.278176 1.079066 0.000000 19 H 3.874643 1.079289 1.794221 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 -1.026387 -0.223327 -1.548570 2 6 0 -0.259612 0.880436 -1.191522 3 6 0 1.067645 0.779942 -0.551172 4 6 0 1.397696 -0.601734 -0.122960 5 6 0 0.320737 -1.608710 -0.147906 6 6 0 -0.794042 -1.463560 -0.949935 7 1 0 -1.921452 -0.095656 -2.166760 8 1 0 -0.501555 1.847082 -1.634106 9 1 0 0.522087 -2.542023 0.381977 10 1 0 -1.519519 -2.266592 -1.067878 11 8 0 -0.047017 -0.333272 1.344538 12 16 0 -1.094707 0.633173 0.844842 13 8 0 -2.424164 0.129026 0.581091 14 6 0 2.565073 -0.941951 0.455228 15 1 0 2.721628 -1.876908 0.971763 16 1 0 3.461332 -0.345659 0.384778 17 6 0 1.776709 1.860812 -0.204309 18 1 0 2.791339 1.820213 0.160739 19 1 0 1.443990 2.871306 -0.386145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6516533 1.0641459 0.9700318 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 355.8529173158 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996981 0.068751 0.010660 -0.034479 Ang= 8.91 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) = 0.422746352376E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0012 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 -0.008096252 0.003571300 0.015026666 2 6 -0.005065032 0.003752464 0.005303553 3 6 0.004536932 0.005451794 0.004540522 4 6 0.016668879 -0.023578814 0.011551622 5 6 0.003174672 0.001196652 -0.002874444 6 6 0.020925913 0.001179550 -0.001629188 7 1 0.000298018 -0.000300198 0.002488379 8 1 -0.001747853 -0.000544946 0.000372673 9 1 -0.000820965 0.001364224 -0.002303766 10 1 0.001077793 -0.000274863 0.000041421 11 8 -0.022575735 0.023460554 -0.020084493 12 16 -0.003068030 -0.009956095 -0.024057546 13 8 -0.009428445 -0.000619113 -0.006866055 14 6 0.006318738 -0.000996995 0.011579558 15 1 0.001388679 0.000450231 0.001595988 16 1 -0.004312567 -0.001896515 -0.004066775 17 6 0.001787450 -0.001333399 0.015173227 18 1 -0.000994982 -0.000889539 -0.006202818 19 1 -0.000067213 -0.000036293 0.000411475 ------------------------------------------------------------------- Cartesian Forces: Max 0.024057546 RMS 0.009053466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042521375 RMS 0.011040380 Search for a saddle point. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08852 0.00339 0.00534 0.00707 0.00967 Eigenvalues --- 0.01454 0.01672 0.02003 0.02186 0.02417 Eigenvalues --- 0.02521 0.02809 0.03636 0.04162 0.06486 Eigenvalues --- 0.08453 0.09152 0.09337 0.10356 0.10442 Eigenvalues --- 0.10768 0.10956 0.11191 0.11910 0.13480 Eigenvalues --- 0.14937 0.17310 0.17578 0.18998 0.19150 Eigenvalues --- 0.24169 0.26435 0.26478 0.26561 0.26692 Eigenvalues --- 0.27474 0.27596 0.28088 0.28596 0.35243 Eigenvalues --- 0.37672 0.38529 0.42608 0.44857 0.50826 Eigenvalues --- 0.53966 0.63272 0.66777 0.70414 0.76668 Eigenvalues --- 3.07590 Eigenvectors required to have negative eigenvalues: R13 R15 D23 D35 D36 1 0.60458 -0.26918 -0.26368 0.23139 0.18820 D1 D27 D25 D3 R2 1 -0.17552 0.16986 -0.15355 -0.15239 0.15123 RFO step: Lambda0=3.788659528D-04 Lambda=-2.90666728D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.07690172 RMS(Int)= 0.00617068 Iteration 2 RMS(Cart)= 0.00576120 RMS(Int)= 0.00049685 Iteration 3 RMS(Cart)= 0.00001296 RMS(Int)= 0.00049682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62782 0.00493 0.00000 -0.03175 -0.03186 2.59596 R2 2.63921 0.02067 0.00000 0.04332 0.04327 2.68248 R3 2.06975 0.00025 0.00000 -0.00198 -0.00198 2.06777 R4 2.79127 0.00719 0.00000 -0.01011 -0.01012 2.78116 R5 2.06043 0.00158 0.00000 0.00164 0.00164 2.06207 R6 2.80376 0.00719 0.00000 -0.00022 -0.00014 2.80362 R7 2.52925 0.00351 0.00000 0.00318 0.00318 2.53243 R8 2.78660 0.00171 0.00000 0.01090 0.01155 2.79815 R9 3.92445 0.04064 0.00000 0.21369 0.21351 4.13796 R10 2.54434 0.00232 0.00000 -0.00854 -0.00854 2.53580 R11 2.60964 0.00225 0.00000 -0.01082 -0.01078 2.59886 R12 2.06352 0.00070 0.00000 -0.00168 -0.00168 2.06183 R13 3.77443 0.02337 0.00000 0.04357 0.04332 3.81775 R14 2.05719 0.00020 0.00000 -0.00321 -0.00321 2.05398 R15 2.85428 -0.00392 0.00000 -0.06043 -0.06043 2.79385 R16 2.73272 0.00155 0.00000 -0.03671 -0.03671 2.69600 R17 2.04008 -0.00004 0.00000 0.00185 0.00185 2.04193 R18 2.03863 0.00007 0.00000 0.00342 0.00342 2.04205 R19 2.03914 0.00038 0.00000 0.00016 0.00016 2.03930 R20 2.03956 0.00021 0.00000 -0.00189 -0.00189 2.03767 A1 2.09795 0.00117 0.00000 0.01199 0.01164 2.10959 A2 2.09788 -0.00111 0.00000 -0.00278 -0.00258 2.09530 A3 2.07305 0.00051 0.00000 -0.01017 -0.01001 2.06304 A4 2.15650 -0.00433 0.00000 -0.03164 -0.03217 2.12433 A5 2.06817 0.00201 0.00000 0.01588 0.01588 2.08405 A6 2.02159 0.00131 0.00000 0.00758 0.00758 2.02918 A7 1.96966 0.00164 0.00000 0.02438 0.02417 1.99382 A8 2.13347 -0.00047 0.00000 -0.01725 -0.01727 2.11620 A9 2.16446 -0.00041 0.00000 -0.00362 -0.00358 2.16088 A10 2.05848 0.00312 0.00000 -0.00502 -0.00552 2.05296 A11 1.49954 0.02105 0.00000 0.00179 0.00146 1.50101 A12 2.15571 0.00001 0.00000 -0.01371 -0.01415 2.14156 A13 2.05775 -0.00209 0.00000 0.02288 0.02342 2.08118 A14 1.90962 -0.01343 0.00000 0.06891 0.06943 1.97905 A15 2.12658 -0.00114 0.00000 -0.02964 -0.03102 2.09556 A16 2.02727 -0.00417 0.00000 0.01828 0.01954 2.04681 A17 2.11825 0.00376 0.00000 0.00730 0.00702 2.12527 A18 1.79078 0.01768 0.00000 -0.00895 -0.00772 1.78307 A19 1.78969 -0.01902 0.00000 -0.03373 -0.03448 1.75521 A20 2.06755 -0.00166 0.00000 0.00289 0.00262 2.07017 A21 2.09181 0.00212 0.00000 -0.01082 -0.01072 2.08109 A22 2.12158 -0.00023 0.00000 0.00692 0.00698 2.12856 A23 1.90867 0.04207 0.00000 -0.02114 -0.01922 1.88945 A24 1.86408 0.04252 0.00000 0.05048 0.05043 1.91451 A25 2.06572 0.01439 0.00000 0.13910 0.13910 2.20482 A26 2.15321 0.00014 0.00000 0.00240 0.00222 2.15542 A27 2.15629 0.00008 0.00000 0.00016 -0.00002 2.15627 A28 1.97085 -0.00007 0.00000 -0.00009 -0.00027 1.97057 A29 2.15968 -0.00039 0.00000 -0.00256 -0.00316 2.15651 A30 2.15210 0.00053 0.00000 0.00339 0.00278 2.15489 A31 1.96285 0.00043 0.00000 0.00706 0.00645 1.96930 D1 0.36080 0.00088 0.00000 0.03707 0.03709 0.39789 D2 -3.08179 -0.00286 0.00000 0.00624 0.00618 -3.07561 D3 -2.96393 0.00454 0.00000 0.02993 0.03004 -2.93390 D4 -0.12334 0.00080 0.00000 -0.00089 -0.00088 -0.12421 D5 -0.15592 0.00230 0.00000 0.01720 0.01730 -0.13862 D6 2.91488 0.00585 0.00000 0.00162 0.00188 2.91676 D7 -3.11695 -0.00114 0.00000 0.02351 0.02351 -3.09344 D8 -0.04616 0.00241 0.00000 0.00793 0.00809 -0.03807 D9 -0.16811 -0.00283 0.00000 -0.03768 -0.03760 -0.20571 D10 -3.12778 -0.00717 0.00000 -0.05797 -0.05785 3.09755 D11 -3.01603 0.00067 0.00000 -0.00915 -0.00919 -3.02522 D12 0.30748 -0.00367 0.00000 -0.02944 -0.02944 0.27804 D13 -0.19203 0.00021 0.00000 -0.01419 -0.01437 -0.20640 D14 -1.23843 -0.00910 0.00000 0.03594 0.03595 -1.20248 D15 3.11383 -0.00715 0.00000 -0.04642 -0.04626 3.06757 D16 2.76388 0.00464 0.00000 0.00495 0.00492 2.76881 D17 1.71748 -0.00467 0.00000 0.05508 0.05525 1.77273 D18 -0.21345 -0.00272 0.00000 -0.02728 -0.02696 -0.24041 D19 -3.01619 -0.00281 0.00000 -0.07354 -0.07372 -3.08992 D20 -0.02541 0.00219 0.00000 -0.00385 -0.00399 -0.02941 D21 0.32791 -0.00786 0.00000 -0.09881 -0.09866 0.22925 D22 -2.96449 -0.00285 0.00000 -0.02911 -0.02893 -2.99342 D23 0.39625 0.00358 0.00000 0.06575 0.06544 0.46169 D24 -2.90280 -0.00698 0.00000 0.03802 0.03774 -2.86507 D25 -2.90023 0.01069 0.00000 0.09279 0.09270 -2.80754 D26 0.08390 0.00012 0.00000 0.06507 0.06499 0.14889 D27 0.50840 -0.02484 0.00000 -0.08205 -0.08197 0.42643 D28 2.67569 -0.01894 0.00000 -0.08552 -0.08425 2.59143 D29 2.88305 0.00960 0.00000 0.05425 0.05408 2.93714 D30 -0.34528 0.01190 0.00000 0.09177 0.09161 -0.25367 D31 -0.09434 0.00179 0.00000 0.02449 0.02431 -0.07003 D32 2.96051 0.00409 0.00000 0.06200 0.06183 3.02235 D33 1.16893 -0.00771 0.00000 0.00854 0.00887 1.17780 D34 -2.05941 -0.00541 0.00000 0.04605 0.04639 -2.01301 D35 -0.21815 -0.00485 0.00000 -0.07211 -0.07175 -0.28990 D36 2.99551 -0.00856 0.00000 -0.05549 -0.05514 2.94037 D37 3.08905 0.00700 0.00000 -0.04368 -0.04367 3.04538 D38 0.01952 0.00329 0.00000 -0.02706 -0.02705 -0.00753 D39 1.11011 0.01592 0.00000 0.00248 0.00253 1.11264 D40 -1.95942 0.01220 0.00000 0.01910 0.01914 -1.94028 D41 -0.33459 0.02199 0.00000 -0.06322 -0.06385 -0.39844 D42 -2.54408 0.01840 0.00000 -0.05244 -0.05383 -2.59791 D43 1.95107 0.01479 0.00000 0.03954 0.03790 1.98896 D44 1.17222 0.01001 0.00000 0.05798 0.05963 1.23185 Item Value Threshold Converged? Maximum Force 0.042521 0.000450 NO RMS Force 0.011040 0.000300 NO Maximum Displacement 0.500531 0.001800 NO RMS Displacement 0.076892 0.001200 NO Predicted change in Energy=-1.612177D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488754 -0.925907 0.220799 2 6 0 -1.257112 -2.029938 0.499824 3 6 0 -0.726011 -3.395981 0.366294 4 6 0 0.574932 -3.477100 -0.342279 5 6 0 1.046493 -2.266537 -1.052696 6 6 0 0.638265 -1.020791 -0.637008 7 1 0 -0.835730 0.070595 0.510452 8 1 0 -2.153490 -1.918066 1.111962 9 1 0 1.849034 -2.394806 -1.780650 10 1 0 1.100455 -0.110089 -1.009027 11 8 0 -0.539384 -2.894916 -2.135101 12 16 0 -1.753260 -2.166028 -1.709647 13 8 0 -2.039778 -0.789115 -1.949206 14 6 0 1.251906 -4.626795 -0.485716 15 1 0 2.098692 -4.741709 -1.147020 16 1 0 1.035414 -5.521790 0.079815 17 6 0 -1.467446 -4.464730 0.688662 18 1 0 -1.100846 -5.478941 0.649303 19 1 0 -2.468673 -4.396731 1.083159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373723 0.000000 3 C 2.485704 1.471724 0.000000 4 C 2.820828 2.481895 1.483614 0.000000 5 C 2.403343 2.787991 2.535931 1.480718 0.000000 6 C 1.419509 2.429654 2.917086 2.474738 1.375256 7 H 1.094215 2.142408 3.471306 3.911937 3.383545 8 H 2.133049 1.091201 2.185851 3.462613 3.879055 9 H 3.410090 3.870638 3.498940 2.205359 1.091074 10 H 2.168782 3.394197 4.003070 3.472390 2.157565 11 O 3.070802 2.864639 2.557904 2.189715 2.020264 12 S 2.619827 2.268578 2.622509 3.001514 2.877551 13 O 2.670826 2.854813 3.726026 4.079729 3.537171 14 C 4.150377 3.743010 2.480520 1.341889 2.436079 15 H 4.808965 4.618140 3.475637 2.137449 2.691189 16 H 4.844079 4.198227 2.775564 2.137981 3.446647 17 C 3.701352 2.451146 1.340102 2.491899 3.766201 18 H 4.613935 3.455776 2.135257 2.792640 4.222252 19 H 4.087831 2.722107 2.133605 3.484412 4.632062 6 7 8 9 10 6 C 0.000000 7 H 2.163434 0.000000 8 H 3.414366 2.460301 0.000000 9 H 2.159120 4.305265 4.961319 0.000000 10 H 1.086921 2.467848 4.284336 2.525016 0.000000 11 O 2.672730 3.985100 3.755395 2.465824 3.422335 12 S 2.860335 3.282252 2.860620 3.610250 3.586285 13 O 2.991230 2.870322 3.264691 4.210644 3.347549 14 C 3.660971 5.236033 4.635354 2.648621 4.549442 15 H 4.029664 5.875058 5.581846 2.443721 4.739981 16 H 4.574992 5.912816 4.921510 3.728450 5.520535 17 C 4.248781 4.582576 2.671205 4.623974 5.332838 18 H 4.955220 5.557600 3.741917 4.911045 6.034928 19 H 4.899899 4.790772 2.498790 5.554431 5.957451 11 12 13 14 15 11 O 0.000000 12 S 1.478439 0.000000 13 O 2.592323 1.426664 0.000000 14 C 2.988075 4.072395 5.263532 0.000000 15 H 3.368441 4.667785 5.778706 1.080544 0.000000 16 H 3.779723 4.715932 5.997662 1.080606 1.801169 17 C 3.361436 3.334308 4.560270 2.966530 4.020421 18 H 3.839965 4.118942 5.443190 2.747701 3.742637 19 H 4.041634 3.645219 4.732239 4.044379 5.094461 16 17 18 19 16 H 0.000000 17 C 2.784309 0.000000 18 H 2.211281 1.079151 0.000000 19 H 3.814588 1.078289 1.797320 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898992 -0.395029 -1.584532 2 6 0 -0.279109 0.781118 -1.238789 3 6 0 1.027084 0.797056 -0.560868 4 6 0 1.464271 -0.525404 -0.049911 5 6 0 0.464976 -1.617873 -0.028800 6 6 0 -0.586348 -1.607228 -0.915329 7 1 0 -1.764821 -0.382065 -2.253471 8 1 0 -0.581765 1.709569 -1.725716 9 1 0 0.695229 -2.494406 0.578751 10 1 0 -1.229604 -2.472108 -1.055331 11 8 0 -0.167858 -0.334482 1.397347 12 16 0 -1.184538 0.577500 0.831280 13 8 0 -2.514027 0.228356 0.449274 14 6 0 2.662512 -0.721925 0.521284 15 1 0 2.926618 -1.621331 1.058769 16 1 0 3.478621 -0.016769 0.454714 17 6 0 1.646691 1.949814 -0.272580 18 1 0 2.624278 2.004381 0.181196 19 1 0 1.252632 2.918551 -0.535213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6192418 1.0346689 0.9471098 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 353.7561551773 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998978 0.027065 0.018154 -0.031309 Ang= 5.18 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) = 0.258722917858E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0007 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 0.001911935 0.010682684 0.001123833 2 6 -0.000872487 -0.001098759 0.013115328 3 6 -0.000447224 -0.000250746 0.000639191 4 6 0.010526156 -0.015950640 0.004543879 5 6 0.004036245 0.001527686 0.005785044 6 6 0.008155604 0.000060654 0.002060157 7 1 0.000892531 0.000652210 0.001573224 8 1 -0.002085188 -0.000337128 -0.001005436 9 1 -0.001338331 0.000042462 -0.001101485 10 1 0.000533537 -0.000327065 0.000045609 11 8 -0.015872963 0.017400741 -0.016014796 12 16 -0.005140562 -0.013356886 -0.013487793 13 8 -0.006684853 0.006643855 -0.009581929 14 6 0.006082720 -0.002389506 0.006597130 15 1 0.001009486 0.000562895 0.001629959 16 1 -0.002315129 -0.000912536 -0.002934724 17 6 0.002506810 -0.002314600 0.009133053 18 1 -0.000863711 -0.000612923 -0.003181195 19 1 -0.000034575 -0.000022397 0.001060952 ------------------------------------------------------------------- Cartesian Forces: Max 0.017400741 RMS 0.006497016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036649607 RMS 0.008777453 Search for a saddle point. Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08752 0.00369 0.00573 0.00733 0.01063 Eigenvalues --- 0.01346 0.01706 0.02004 0.02206 0.02406 Eigenvalues --- 0.02483 0.02804 0.03609 0.04175 0.05983 Eigenvalues --- 0.08452 0.09260 0.09444 0.10319 0.10462 Eigenvalues --- 0.10784 0.10895 0.11284 0.11859 0.13451 Eigenvalues --- 0.14880 0.17277 0.17525 0.18939 0.19144 Eigenvalues --- 0.24250 0.26435 0.26476 0.26560 0.26700 Eigenvalues --- 0.27481 0.27594 0.28107 0.28593 0.35318 Eigenvalues --- 0.37621 0.38490 0.42594 0.44738 0.50824 Eigenvalues --- 0.53941 0.63170 0.66770 0.70373 0.76638 Eigenvalues --- 3.05841 Eigenvectors required to have negative eigenvalues: R13 R15 D23 D35 D36 1 -0.61346 0.27938 0.25308 -0.22330 -0.17944 D1 R2 D27 D3 D34 1 0.17219 -0.15759 -0.15687 0.15002 -0.13620 RFO step: Lambda0=5.228593163D-04 Lambda=-1.78214950D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.07784021 RMS(Int)= 0.00645810 Iteration 2 RMS(Cart)= 0.00956336 RMS(Int)= 0.00083694 Iteration 3 RMS(Cart)= 0.00006024 RMS(Int)= 0.00083620 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00083620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59596 0.01199 0.00000 0.00637 0.00635 2.60231 R2 2.68248 0.00593 0.00000 -0.01096 -0.01119 2.67130 R3 2.06777 0.00073 0.00000 -0.00141 -0.00141 2.06636 R4 2.78116 0.00886 0.00000 0.01931 0.01943 2.80059 R5 2.06207 0.00111 0.00000 0.00368 0.00368 2.06575 R6 2.80362 0.00522 0.00000 -0.00595 -0.00576 2.79786 R7 2.53243 0.00315 0.00000 -0.00088 -0.00088 2.53155 R8 2.79815 -0.00128 0.00000 -0.00074 0.00031 2.79846 R9 4.13796 0.03058 0.00000 0.25449 0.25335 4.39131 R10 2.53580 0.00419 0.00000 -0.00030 -0.00030 2.53551 R11 2.59886 0.00117 0.00000 0.00083 0.00064 2.59949 R12 2.06183 -0.00025 0.00000 -0.00278 -0.00278 2.05905 R13 3.81775 0.01910 0.00000 0.03388 0.03450 3.85225 R14 2.05398 -0.00006 0.00000 0.00222 0.00222 2.05620 R15 2.79385 -0.00024 0.00000 -0.02505 -0.02505 2.76879 R16 2.69600 0.00936 0.00000 -0.00765 -0.00765 2.68835 R17 2.04193 -0.00027 0.00000 -0.00010 -0.00010 2.04183 R18 2.04205 -0.00032 0.00000 0.00014 0.00014 2.04219 R19 2.03930 0.00040 0.00000 0.00117 0.00117 2.04047 R20 2.03767 0.00042 0.00000 0.00093 0.00093 2.03860 A1 2.10959 -0.00092 0.00000 -0.00728 -0.00778 2.10181 A2 2.09530 0.00124 0.00000 0.00238 0.00262 2.09792 A3 2.06304 0.00032 0.00000 0.00566 0.00587 2.06891 A4 2.12433 -0.00131 0.00000 -0.00741 -0.00746 2.11687 A5 2.08405 0.00080 0.00000 0.00638 0.00644 2.09049 A6 2.02918 0.00052 0.00000 0.00073 0.00069 2.02987 A7 1.99382 -0.00220 0.00000 -0.00171 -0.00210 1.99172 A8 2.11620 0.00266 0.00000 0.00214 0.00126 2.11746 A9 2.16088 0.00016 0.00000 0.00983 0.00897 2.16984 A10 2.05296 0.00276 0.00000 -0.00654 -0.00760 2.04536 A11 1.50101 0.01669 0.00000 -0.00859 -0.00864 1.49236 A12 2.14156 0.00061 0.00000 0.00282 0.00167 2.14323 A13 2.08118 -0.00263 0.00000 0.00662 0.00855 2.08972 A14 1.97905 -0.01112 0.00000 0.08635 0.08610 2.06515 A15 2.09556 0.00224 0.00000 -0.01912 -0.02094 2.07462 A16 2.04681 -0.00603 0.00000 0.01351 0.01530 2.06211 A17 2.12527 0.00258 0.00000 0.00001 -0.00047 2.12480 A18 1.78307 0.01482 0.00000 -0.01176 -0.01153 1.77154 A19 1.75521 -0.01605 0.00000 -0.04417 -0.04477 1.71044 A20 2.07017 -0.00028 0.00000 0.00892 0.00811 2.07828 A21 2.08109 0.00119 0.00000 -0.00055 -0.00050 2.08060 A22 2.12856 -0.00063 0.00000 -0.01121 -0.01109 2.11747 A23 1.88945 0.03665 0.00000 -0.02583 -0.02206 1.86739 A24 1.91451 0.03445 0.00000 0.06198 0.06158 1.97609 A25 2.20482 0.00154 0.00000 0.07437 0.07437 2.27919 A26 2.15542 -0.00007 0.00000 0.00050 0.00041 2.15583 A27 2.15627 0.00018 0.00000 -0.00016 -0.00025 2.15602 A28 1.97057 -0.00007 0.00000 0.00067 0.00058 1.97115 A29 2.15651 -0.00004 0.00000 -0.00016 -0.00056 2.15595 A30 2.15489 0.00016 0.00000 0.00222 0.00182 2.15671 A31 1.96930 0.00001 0.00000 0.00139 0.00099 1.97029 D1 0.39789 -0.00227 0.00000 0.00613 0.00650 0.40439 D2 -3.07561 -0.00213 0.00000 0.00527 0.00552 -3.07009 D3 -2.93390 0.00172 0.00000 0.01145 0.01158 -2.92232 D4 -0.12421 0.00186 0.00000 0.01059 0.01060 -0.11361 D5 -0.13862 0.00252 0.00000 0.05201 0.05208 -0.08654 D6 2.91676 0.00606 0.00000 0.01491 0.01457 2.93133 D7 -3.09344 -0.00150 0.00000 0.04710 0.04740 -3.04605 D8 -0.03807 0.00204 0.00000 0.01001 0.00989 -0.02818 D9 -0.20571 0.00031 0.00000 -0.01452 -0.01450 -0.22020 D10 3.09755 -0.00374 0.00000 -0.08243 -0.08234 3.01522 D11 -3.02522 0.00011 0.00000 -0.01476 -0.01466 -3.03987 D12 0.27804 -0.00394 0.00000 -0.08267 -0.08250 0.19554 D13 -0.20640 0.00062 0.00000 -0.03304 -0.03336 -0.23977 D14 -1.20248 -0.00774 0.00000 0.04026 0.03992 -1.16256 D15 3.06757 -0.00572 0.00000 -0.05903 -0.05936 3.00820 D16 2.76881 0.00504 0.00000 0.03600 0.03596 2.80477 D17 1.77273 -0.00332 0.00000 0.10930 0.10925 1.88198 D18 -0.24041 -0.00131 0.00000 0.01001 0.00996 -0.23045 D19 -3.08992 -0.00070 0.00000 -0.05447 -0.05425 3.13902 D20 -0.02941 0.00130 0.00000 0.00184 0.00207 -0.02734 D21 0.22925 -0.00496 0.00000 -0.12788 -0.12810 0.10115 D22 -2.99342 -0.00295 0.00000 -0.07157 -0.07179 -3.06521 D23 0.46169 0.00123 0.00000 0.09119 0.09080 0.55249 D24 -2.86507 -0.00563 0.00000 0.05830 0.05784 -2.80723 D25 -2.80754 0.00759 0.00000 0.11600 0.11547 -2.69207 D26 0.14889 0.00072 0.00000 0.08311 0.08251 0.23140 D27 0.42643 -0.01818 0.00000 -0.09677 -0.09602 0.33041 D28 2.59143 -0.01188 0.00000 -0.07977 -0.07776 2.51367 D29 2.93714 0.00810 0.00000 0.07433 0.07482 3.01195 D30 -0.25367 0.00916 0.00000 0.10160 0.10209 -0.15159 D31 -0.07003 0.00126 0.00000 0.04889 0.04937 -0.02066 D32 3.02235 0.00232 0.00000 0.07616 0.07664 3.09898 D33 1.17780 -0.00600 0.00000 0.02047 0.01951 1.19731 D34 -2.01301 -0.00495 0.00000 0.04774 0.04678 -1.96623 D35 -0.28990 -0.00196 0.00000 -0.10032 -0.10036 -0.39026 D36 2.94037 -0.00569 0.00000 -0.06276 -0.06261 2.87776 D37 3.04538 0.00616 0.00000 -0.06724 -0.06776 2.97762 D38 -0.00753 0.00242 0.00000 -0.02968 -0.03001 -0.03754 D39 1.11264 0.01424 0.00000 -0.00264 -0.00308 1.10956 D40 -1.94028 0.01050 0.00000 0.03492 0.03467 -1.90560 D41 -0.39844 0.01616 0.00000 -0.10996 -0.11133 -0.50977 D42 -2.59791 0.01405 0.00000 -0.08766 -0.09008 -2.68799 D43 1.98896 0.01251 0.00000 0.08333 0.08062 2.06958 D44 1.23185 0.00839 0.00000 0.11700 0.11971 1.35156 Item Value Threshold Converged? Maximum Force 0.036650 0.000450 NO RMS Force 0.008777 0.000300 NO Maximum Displacement 0.474273 0.001800 NO RMS Displacement 0.079535 0.001200 NO Predicted change in Energy=-1.101826D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452443 -0.930570 0.223335 2 6 0 -1.252241 -2.025116 0.465517 3 6 0 -0.729347 -3.405277 0.331058 4 6 0 0.581601 -3.491710 -0.351597 5 6 0 1.047993 -2.287295 -1.076080 6 6 0 0.689124 -1.046757 -0.602233 7 1 0 -0.782633 0.068549 0.520679 8 1 0 -2.168690 -1.909131 1.050016 9 1 0 1.823401 -2.410011 -1.831671 10 1 0 1.192992 -0.144092 -0.941738 11 8 0 -0.558553 -2.758548 -2.239050 12 16 0 -1.806782 -2.147588 -1.774931 13 8 0 -2.290753 -0.816363 -1.907010 14 6 0 1.283839 -4.631954 -0.434952 15 1 0 2.181984 -4.737706 -1.026230 16 1 0 1.021414 -5.534946 0.097603 17 6 0 -1.458811 -4.465641 0.702732 18 1 0 -1.114424 -5.485546 0.618497 19 1 0 -2.442965 -4.389675 1.137978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377084 0.000000 3 C 2.492480 1.482006 0.000000 4 C 2.821211 2.486272 1.480565 0.000000 5 C 2.404266 2.781427 2.527619 1.480882 0.000000 6 C 1.413590 2.422019 2.906151 2.460117 1.375592 7 H 1.093470 2.146394 3.479406 3.911195 3.383908 8 H 2.141608 1.093147 2.197058 3.468887 3.874318 9 H 3.404594 3.858081 3.490627 2.214218 1.089603 10 H 2.164116 3.390838 3.993836 3.453782 2.152299 11 O 3.068567 2.886833 2.655727 2.323781 2.038521 12 S 2.703412 2.311303 2.679148 3.088190 2.942389 13 O 2.816167 2.858054 3.761570 4.222227 3.741832 14 C 4.141046 3.746752 2.478795 1.341732 2.442150 15 H 4.795405 4.623565 3.477564 2.137490 2.700544 16 H 4.836149 4.198067 2.766795 2.137763 3.453328 17 C 3.706659 2.460712 1.339638 2.494680 3.767416 18 H 4.619760 3.466550 2.135047 2.791588 4.216213 19 H 4.094406 2.731514 2.134630 3.489008 4.637763 6 7 8 9 10 6 C 0.000000 7 H 2.161228 0.000000 8 H 3.411849 2.472361 0.000000 9 H 2.157907 4.297467 4.948918 0.000000 10 H 1.088095 2.467179 4.287581 2.514713 0.000000 11 O 2.676957 3.957120 3.759256 2.441545 3.403867 12 S 2.969276 3.351115 2.858000 3.640099 3.702277 13 O 3.261164 2.991851 3.154844 4.412669 3.676979 14 C 3.638037 5.222860 4.640997 2.679363 4.517299 15 H 4.003937 5.855081 5.589276 2.489073 4.699632 16 H 4.554561 5.901926 4.922437 3.759056 5.492811 17 C 4.243268 4.587945 2.675870 4.628361 5.330302 18 H 4.944271 5.564857 3.753456 4.908468 6.024088 19 H 4.900349 4.797241 2.497211 5.562352 5.964091 11 12 13 14 15 11 O 0.000000 12 S 1.465181 0.000000 13 O 2.623518 1.422614 0.000000 14 C 3.187292 4.185637 5.431703 0.000000 15 H 3.591454 4.814512 6.013159 1.080490 0.000000 16 H 3.957856 4.793670 6.103601 1.080683 1.801531 17 C 3.518339 3.410757 4.562905 2.973905 4.039643 18 H 3.988870 4.165311 5.437205 2.755003 3.759082 19 H 4.197130 3.730512 4.697198 4.052391 5.118113 16 17 18 19 16 H 0.000000 17 C 2.767871 0.000000 18 H 2.198994 1.079771 0.000000 19 H 3.794199 1.078781 1.798837 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755287 -0.572318 -1.609221 2 6 0 -0.271628 0.671718 -1.270388 3 6 0 1.007193 0.826938 -0.537677 4 6 0 1.533399 -0.433144 0.034488 5 6 0 0.609690 -1.589360 0.088706 6 6 0 -0.350555 -1.718583 -0.887760 7 1 0 -1.581762 -0.666584 -2.318960 8 1 0 -0.642338 1.558570 -1.791002 9 1 0 0.846555 -2.404991 0.771257 10 1 0 -0.884874 -2.654905 -1.035254 11 8 0 -0.329021 -0.366638 1.422626 12 16 0 -1.298130 0.536103 0.796015 13 8 0 -2.616227 0.292535 0.319437 14 6 0 2.746466 -0.523443 0.600667 15 1 0 3.097036 -1.401625 1.123500 16 1 0 3.482392 0.267121 0.564661 17 6 0 1.550407 2.034267 -0.332969 18 1 0 2.478187 2.188649 0.197403 19 1 0 1.118763 2.952504 -0.699428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5902756 0.9954214 0.9099755 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 351.0789991614 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998997 0.024649 0.022461 -0.029868 Ang= 5.13 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) = 0.145427764390E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 1.0004 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 -0.007082565 0.003477191 0.003175634 2 6 0.002425048 -0.003893459 0.011188863 3 6 -0.003611031 0.007939449 0.002247441 4 6 0.006104552 -0.014919207 -0.003885930 5 6 0.004148517 0.001854633 0.008807993 6 6 0.009891672 0.001183805 -0.006315761 7 1 0.000587152 0.000367576 0.001621819 8 1 -0.000390438 -0.000369110 -0.001960961 9 1 -0.000898484 -0.000879571 -0.000619021 10 1 0.000224899 -0.000221206 0.000051498 11 8 -0.009883269 0.013490475 -0.008563684 12 16 -0.001421448 -0.009908933 -0.005272242 13 8 -0.004274747 0.005096789 -0.007771867 14 6 0.003201300 -0.001040936 0.003632829 15 1 0.000554774 0.000385391 0.000974891 16 1 -0.000665081 -0.000321696 -0.001039095 17 6 0.001138037 -0.002247273 0.003719407 18 1 -0.000319003 -0.000091929 -0.000784848 19 1 0.000270116 0.000098011 0.000793035 ------------------------------------------------------------------- Cartesian Forces: Max 0.014919207 RMS 0.005054377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023121514 RMS 0.005373739 Search for a saddle point. Step number 12 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08606 0.00366 0.00504 0.00749 0.01169 Eigenvalues --- 0.01419 0.01711 0.02001 0.02182 0.02313 Eigenvalues --- 0.02482 0.02835 0.03618 0.04185 0.05819 Eigenvalues --- 0.08451 0.09249 0.09427 0.10254 0.10441 Eigenvalues --- 0.10754 0.10882 0.11244 0.11790 0.13367 Eigenvalues --- 0.14866 0.17183 0.17428 0.18833 0.19175 Eigenvalues --- 0.24165 0.26435 0.26470 0.26557 0.26701 Eigenvalues --- 0.27479 0.27592 0.28084 0.28579 0.35307 Eigenvalues --- 0.37496 0.38470 0.42574 0.44576 0.50812 Eigenvalues --- 0.53879 0.63050 0.66748 0.70316 0.76555 Eigenvalues --- 3.04098 Eigenvectors required to have negative eigenvalues: R13 R15 D23 D35 D1 1 -0.62248 0.28451 0.23599 -0.20861 0.17508 D36 R9 R2 D3 D26 1 -0.17033 -0.16441 -0.15565 0.15148 -0.15017 RFO step: Lambda0=7.044586004D-04 Lambda=-9.99104197D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.07858003 RMS(Int)= 0.00759857 Iteration 2 RMS(Cart)= 0.01358198 RMS(Int)= 0.00147063 Iteration 3 RMS(Cart)= 0.00018620 RMS(Int)= 0.00146794 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00146794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60231 0.00452 0.00000 -0.00127 -0.00155 2.60076 R2 2.67130 0.01090 0.00000 0.02326 0.02299 2.69429 R3 2.06636 0.00060 0.00000 -0.00145 -0.00145 2.06491 R4 2.80059 -0.00025 0.00000 -0.01438 -0.01445 2.78614 R5 2.06575 -0.00076 0.00000 -0.00167 -0.00167 2.06408 R6 2.79786 0.00540 0.00000 0.00602 0.00628 2.80414 R7 2.53155 0.00222 0.00000 0.00187 0.00187 2.53342 R8 2.79846 -0.00055 0.00000 0.00794 0.01091 2.80937 R9 4.39131 0.01757 0.00000 0.24763 0.24555 4.63686 R10 2.53551 0.00223 0.00000 -0.00384 -0.00384 2.53167 R11 2.59949 0.00052 0.00000 0.00441 0.00443 2.60392 R12 2.05905 -0.00011 0.00000 0.00104 0.00104 2.06009 R13 3.85225 0.01052 0.00000 -0.02783 -0.02727 3.82498 R14 2.05620 -0.00010 0.00000 -0.00421 -0.00421 2.05199 R15 2.76879 -0.00129 0.00000 -0.01169 -0.01169 2.75710 R16 2.68835 0.00695 0.00000 -0.00730 -0.00730 2.68105 R17 2.04183 -0.00011 0.00000 0.00130 0.00130 2.04313 R18 2.04219 -0.00008 0.00000 0.00067 0.00067 2.04287 R19 2.04047 0.00005 0.00000 -0.00064 -0.00064 2.03983 R20 2.03860 0.00008 0.00000 0.00113 0.00113 2.03973 A1 2.10181 -0.00004 0.00000 0.00947 0.00931 2.11112 A2 2.09792 0.00027 0.00000 -0.00677 -0.00669 2.09122 A3 2.06891 0.00028 0.00000 -0.00188 -0.00180 2.06711 A4 2.11687 -0.00014 0.00000 -0.01123 -0.01132 2.10555 A5 2.09049 0.00038 0.00000 0.00086 0.00085 2.09133 A6 2.02987 0.00011 0.00000 0.00948 0.00955 2.03942 A7 1.99172 0.00061 0.00000 0.01350 0.01382 2.00554 A8 2.11746 0.00099 0.00000 0.00506 0.00460 2.12206 A9 2.16984 -0.00139 0.00000 -0.01529 -0.01580 2.15405 A10 2.04536 0.00086 0.00000 -0.01319 -0.01409 2.03127 A11 1.49236 0.00957 0.00000 0.01935 0.01871 1.51107 A12 2.14323 0.00051 0.00000 -0.00495 -0.00768 2.13555 A13 2.08972 -0.00093 0.00000 0.02246 0.02512 2.11484 A14 2.06515 -0.00582 0.00000 0.09316 0.09192 2.15707 A15 2.07462 0.00207 0.00000 -0.00268 -0.00401 2.07060 A16 2.06211 -0.00470 0.00000 -0.00597 -0.00398 2.05813 A17 2.12480 0.00208 0.00000 0.00272 0.00161 2.12641 A18 1.77154 0.00766 0.00000 -0.03833 -0.03905 1.73249 A19 1.71044 -0.00955 0.00000 -0.03844 -0.03864 1.67180 A20 2.07828 -0.00214 0.00000 -0.01750 -0.01754 2.06074 A21 2.08060 0.00183 0.00000 0.00520 0.00497 2.08556 A22 2.11747 0.00059 0.00000 0.00856 0.00831 2.12578 A23 1.86739 0.02312 0.00000 -0.04964 -0.04290 1.82449 A24 1.97609 0.02090 0.00000 0.07890 0.07684 2.05294 A25 2.27919 -0.00430 0.00000 0.03548 0.03548 2.31467 A26 2.15583 -0.00009 0.00000 -0.00200 -0.00201 2.15383 A27 2.15602 0.00009 0.00000 0.00278 0.00278 2.15881 A28 1.97115 0.00000 0.00000 -0.00072 -0.00072 1.97042 A29 2.15595 0.00005 0.00000 0.00504 0.00502 2.16097 A30 2.15671 -0.00008 0.00000 -0.00140 -0.00142 2.15529 A31 1.97029 0.00004 0.00000 -0.00340 -0.00342 1.96687 D1 0.40439 -0.00269 0.00000 0.00257 0.00251 0.40690 D2 -3.07009 -0.00144 0.00000 0.00129 0.00114 -3.06895 D3 -2.92232 0.00057 0.00000 0.00753 0.00755 -2.91477 D4 -0.11361 0.00182 0.00000 0.00625 0.00618 -0.10743 D5 -0.08654 0.00162 0.00000 0.04453 0.04459 -0.04195 D6 2.93133 0.00426 0.00000 0.01152 0.01163 2.94296 D7 -3.04605 -0.00159 0.00000 0.04020 0.04014 -3.00590 D8 -0.02818 0.00105 0.00000 0.00718 0.00719 -0.02099 D9 -0.22020 0.00090 0.00000 -0.02564 -0.02567 -0.24587 D10 3.01522 -0.00138 0.00000 -0.06156 -0.06200 2.95322 D11 -3.03987 -0.00036 0.00000 -0.02300 -0.02291 -3.06278 D12 0.19554 -0.00265 0.00000 -0.05892 -0.05924 0.13630 D13 -0.23977 0.00108 0.00000 0.00679 0.00686 -0.23291 D14 -1.16256 -0.00388 0.00000 0.08495 0.08408 -1.07848 D15 3.00820 -0.00364 0.00000 -0.04143 -0.04080 2.96741 D16 2.80477 0.00359 0.00000 0.04527 0.04524 2.85001 D17 1.88198 -0.00137 0.00000 0.12344 0.12245 2.00443 D18 -0.23045 -0.00112 0.00000 -0.00295 -0.00242 -0.23287 D19 3.13902 0.00060 0.00000 -0.02816 -0.02827 3.11075 D20 -0.02734 0.00061 0.00000 -0.01542 -0.01553 -0.04287 D21 0.10115 -0.00205 0.00000 -0.06961 -0.06951 0.03164 D22 -3.06521 -0.00204 0.00000 -0.05687 -0.05677 -3.12198 D23 0.55249 -0.00113 0.00000 0.04117 0.04142 0.59391 D24 -2.80723 -0.00362 0.00000 0.01211 0.01215 -2.79508 D25 -2.69207 0.00353 0.00000 0.08618 0.08642 -2.60565 D26 0.23140 0.00103 0.00000 0.05712 0.05714 0.28854 D27 0.33041 -0.01128 0.00000 -0.17714 -0.17723 0.15318 D28 2.51367 -0.00656 0.00000 -0.14493 -0.14127 2.37240 D29 3.01195 0.00532 0.00000 0.08071 0.08116 3.09311 D30 -0.15159 0.00537 0.00000 0.08413 0.08457 -0.06701 D31 -0.02066 0.00037 0.00000 0.03345 0.03366 0.01300 D32 3.09898 0.00043 0.00000 0.03686 0.03708 3.13606 D33 1.19731 -0.00368 0.00000 -0.01697 -0.01764 1.17967 D34 -1.96623 -0.00363 0.00000 -0.01355 -0.01422 -1.98045 D35 -0.39026 0.00026 0.00000 -0.06815 -0.06810 -0.45836 D36 2.87776 -0.00251 0.00000 -0.03410 -0.03404 2.84372 D37 2.97762 0.00373 0.00000 -0.03684 -0.03686 2.94076 D38 -0.03754 0.00095 0.00000 -0.00280 -0.00280 -0.04034 D39 1.10956 0.00933 0.00000 0.03703 0.03702 1.14658 D40 -1.90560 0.00655 0.00000 0.07107 0.07109 -1.83452 D41 -0.50977 0.00874 0.00000 -0.20986 -0.21118 -0.72095 D42 -2.68799 0.00743 0.00000 -0.18751 -0.19056 -2.87856 D43 2.06958 0.00914 0.00000 0.15051 0.14391 2.21350 D44 1.35156 0.00584 0.00000 0.19948 0.20608 1.55764 Item Value Threshold Converged? Maximum Force 0.023122 0.000450 NO RMS Force 0.005374 0.000300 NO Maximum Displacement 0.469956 0.001800 NO RMS Displacement 0.080699 0.001200 NO Predicted change in Energy=-6.484601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427359 -0.943880 0.229254 2 6 0 -1.247911 -2.027295 0.446062 3 6 0 -0.729817 -3.401065 0.311630 4 6 0 0.582867 -3.509889 -0.371702 5 6 0 1.054386 -2.298698 -1.093388 6 6 0 0.742119 -1.059494 -0.578050 7 1 0 -0.752752 0.053753 0.533954 8 1 0 -2.174550 -1.902557 1.010706 9 1 0 1.818404 -2.426583 -1.860433 10 1 0 1.269204 -0.161881 -0.887204 11 8 0 -0.524897 -2.542346 -2.335743 12 16 0 -1.837588 -2.130580 -1.849985 13 8 0 -2.539443 -0.898834 -1.905270 14 6 0 1.282463 -4.651988 -0.402922 15 1 0 2.218880 -4.762157 -0.932006 16 1 0 0.980560 -5.554353 0.110144 17 6 0 -1.439622 -4.462352 0.720439 18 1 0 -1.107642 -5.483991 0.614555 19 1 0 -2.402596 -4.385184 1.201881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376263 0.000000 3 C 2.477100 1.474360 0.000000 4 C 2.822429 2.493707 1.483888 0.000000 5 C 2.404263 2.782829 2.524415 1.486656 0.000000 6 C 1.425758 2.438373 2.905354 2.464219 1.377936 7 H 1.092701 2.140950 3.462040 3.911986 3.383491 8 H 2.140655 1.092265 2.195789 3.478206 3.874296 9 H 3.407147 3.857673 3.487249 2.217301 1.090154 10 H 2.176310 3.404884 3.990689 3.456293 2.157462 11 O 3.023875 2.920012 2.790695 2.453719 2.024092 12 S 2.778531 2.372807 2.741144 3.153794 2.994030 13 O 3.003185 2.910367 3.801388 4.349512 3.941367 14 C 4.131973 3.743338 2.474805 1.339701 2.463075 15 H 4.788563 4.625709 3.477645 2.135100 2.729601 16 H 4.822124 4.185578 2.757287 2.137795 3.471777 17 C 3.693993 2.457954 1.340626 2.488055 3.767154 18 H 4.606935 3.463642 2.138480 2.779856 4.211594 19 H 4.085357 2.732069 2.135235 3.486444 4.644611 6 7 8 9 10 6 C 0.000000 7 H 2.170371 0.000000 8 H 3.426640 2.464944 0.000000 9 H 2.161441 4.300697 4.945879 0.000000 10 H 1.085866 2.480825 4.300169 2.525405 0.000000 11 O 2.625579 3.876443 3.785420 2.393821 3.314164 12 S 3.069191 3.410475 2.889479 3.667970 3.801957 13 O 3.543441 3.170095 3.105402 4.618100 4.010654 14 C 3.637122 5.211894 4.637742 2.713669 4.516167 15 H 4.001976 5.845735 5.590498 2.545046 4.697491 16 H 4.553484 5.885137 4.909312 3.790528 5.491518 17 C 4.245646 4.571846 2.678978 4.628173 5.330695 18 H 4.941669 5.549689 3.757912 4.902556 6.019097 19 H 4.910967 4.782497 2.500398 5.570523 5.973498 11 12 13 14 15 11 O 0.000000 12 S 1.458996 0.000000 13 O 2.635305 1.418751 0.000000 14 C 3.384219 4.264528 5.563288 0.000000 15 H 3.798203 4.921667 6.205975 1.081177 0.000000 16 H 4.161845 4.848328 6.174639 1.081039 1.801968 17 C 3.723358 3.493224 4.560988 2.950872 4.025555 18 H 4.206795 4.225179 5.424318 2.727652 3.738802 19 H 4.408695 3.836190 4.672018 4.028180 5.104275 16 17 18 19 16 H 0.000000 17 C 2.724373 0.000000 18 H 2.149411 1.079430 0.000000 19 H 3.742271 1.079379 1.797007 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603350 -0.616498 -1.654722 2 6 0 -0.227756 0.651982 -1.275265 3 6 0 1.000749 0.868338 -0.489324 4 6 0 1.580071 -0.356928 0.114856 5 6 0 0.712983 -1.564521 0.119820 6 6 0 -0.151178 -1.761355 -0.935258 7 1 0 -1.385194 -0.749658 -2.406376 8 1 0 -0.638805 1.519135 -1.796922 9 1 0 0.952423 -2.362010 0.823464 10 1 0 -0.602082 -2.729256 -1.132633 11 8 0 -0.520549 -0.555115 1.367396 12 16 0 -1.392362 0.458334 0.782989 13 8 0 -2.701058 0.401367 0.238079 14 6 0 2.789983 -0.369637 0.689964 15 1 0 3.210215 -1.240721 1.173247 16 1 0 3.455295 0.482271 0.705997 17 6 0 1.500059 2.096552 -0.290677 18 1 0 2.380188 2.298802 0.300623 19 1 0 1.069249 2.990467 -0.715386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5617592 0.9606696 0.8751361 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 348.6112621101 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999511 -0.005055 0.023592 -0.019915 Ang= -3.59 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) = 0.820652657677E-02 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 1.0002 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 -0.002820285 0.003051087 -0.002448705 2 6 0.005322442 0.000622160 0.009062225 3 6 -0.002895558 0.002070157 -0.000803308 4 6 -0.000099972 -0.006674830 -0.006577803 5 6 0.006074020 0.001740799 0.011429288 6 6 -0.000976615 -0.002930287 -0.002989505 7 1 0.001229016 0.000591945 0.001246406 8 1 -0.000821349 -0.000533147 -0.002279588 9 1 -0.000970411 -0.000741087 -0.000088117 10 1 -0.000017290 -0.000311410 0.000264986 11 8 -0.009337503 0.006985405 -0.004202101 12 16 0.004602946 -0.007506360 -0.000720142 13 8 -0.003251104 0.004713684 -0.005182650 14 6 0.004404972 -0.000053337 0.000501404 15 1 -0.000182612 0.000029215 0.000056754 16 1 0.000045320 0.000211487 0.000083452 17 6 -0.000762784 -0.001516505 0.002364024 18 1 0.000307459 0.000063308 0.000128742 19 1 0.000149307 0.000187716 0.000154638 ------------------------------------------------------------------- Cartesian Forces: Max 0.011429288 RMS 0.003640100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011259657 RMS 0.002741921 Search for a saddle point. Step number 13 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08386 0.00336 0.00545 0.00783 0.01138 Eigenvalues --- 0.01297 0.01705 0.01994 0.02190 0.02306 Eigenvalues --- 0.02497 0.02833 0.03623 0.04178 0.05775 Eigenvalues --- 0.08451 0.09238 0.09432 0.10239 0.10435 Eigenvalues --- 0.10741 0.10878 0.11271 0.11704 0.13176 Eigenvalues --- 0.14794 0.17045 0.17339 0.18709 0.19147 Eigenvalues --- 0.24057 0.26432 0.26460 0.26549 0.26699 Eigenvalues --- 0.27476 0.27591 0.28062 0.28565 0.35216 Eigenvalues --- 0.37273 0.38424 0.42509 0.44419 0.50814 Eigenvalues --- 0.53820 0.62987 0.66724 0.70267 0.76442 Eigenvalues --- 3.02508 Eigenvectors required to have negative eigenvalues: R13 R15 D23 R9 D35 1 -0.62230 0.28791 0.23034 -0.21360 -0.20132 D1 D36 D26 R2 D3 1 0.17789 -0.16937 -0.16605 -0.15939 0.15416 RFO step: Lambda0=7.283721518D-04 Lambda=-3.77100976D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06603542 RMS(Int)= 0.00424999 Iteration 2 RMS(Cart)= 0.00767096 RMS(Int)= 0.00085145 Iteration 3 RMS(Cart)= 0.00007004 RMS(Int)= 0.00085074 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00085074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60076 0.00102 0.00000 0.00475 0.00475 2.60551 R2 2.69429 0.00041 0.00000 -0.02328 -0.02340 2.67089 R3 2.06491 0.00052 0.00000 -0.00313 -0.00313 2.06177 R4 2.78614 0.00198 0.00000 0.00863 0.00857 2.79471 R5 2.06408 -0.00054 0.00000 0.00154 0.00154 2.06562 R6 2.80414 0.00382 0.00000 0.00110 0.00117 2.80531 R7 2.53342 0.00197 0.00000 0.00009 0.00009 2.53351 R8 2.80937 -0.00297 0.00000 -0.00050 0.00120 2.81057 R9 4.63686 0.00689 0.00000 0.13240 0.13116 4.76802 R10 2.53167 0.00205 0.00000 0.00084 0.00084 2.53251 R11 2.60392 -0.00223 0.00000 0.00658 0.00646 2.61038 R12 2.06009 -0.00053 0.00000 0.00074 0.00074 2.06083 R13 3.82498 0.00685 0.00000 -0.05400 -0.05355 3.77143 R14 2.05199 -0.00034 0.00000 0.00152 0.00152 2.05351 R15 2.75710 -0.00397 0.00000 0.01045 0.01045 2.76755 R16 2.68105 0.00590 0.00000 0.00545 0.00545 2.68650 R17 2.04313 -0.00019 0.00000 -0.00083 -0.00083 2.04230 R18 2.04287 -0.00015 0.00000 -0.00087 -0.00087 2.04200 R19 2.03983 0.00002 0.00000 -0.00054 -0.00054 2.03929 R20 2.03973 -0.00005 0.00000 -0.00039 -0.00039 2.03934 A1 2.11112 -0.00172 0.00000 -0.01187 -0.01210 2.09902 A2 2.09122 0.00176 0.00000 0.00369 0.00361 2.09483 A3 2.06711 0.00029 0.00000 0.01249 0.01246 2.07957 A4 2.10555 0.00137 0.00000 0.00347 0.00339 2.10894 A5 2.09133 0.00009 0.00000 0.00419 0.00414 2.09547 A6 2.03942 -0.00080 0.00000 -0.00369 -0.00369 2.03574 A7 2.00554 -0.00104 0.00000 0.00165 0.00133 2.00687 A8 2.12206 0.00024 0.00000 -0.00109 -0.00172 2.12035 A9 2.15405 0.00088 0.00000 0.00254 0.00192 2.15597 A10 2.03127 -0.00063 0.00000 -0.01630 -0.01662 2.01465 A11 1.51107 0.00340 0.00000 0.01489 0.01428 1.52535 A12 2.13555 0.00251 0.00000 0.02609 0.02477 2.16032 A13 2.11484 -0.00172 0.00000 -0.00896 -0.00743 2.10741 A14 2.15707 -0.00324 0.00000 0.03511 0.03347 2.19054 A15 2.07060 0.00241 0.00000 0.00210 0.00141 2.07201 A16 2.05813 -0.00311 0.00000 -0.00380 -0.00329 2.05484 A17 2.12641 0.00070 0.00000 -0.00608 -0.00645 2.11996 A18 1.73249 0.00278 0.00000 -0.03021 -0.03103 1.70146 A19 1.67180 -0.00423 0.00000 -0.01105 -0.01111 1.66070 A20 2.06074 0.00129 0.00000 0.00255 0.00227 2.06301 A21 2.08556 -0.00030 0.00000 -0.00774 -0.00769 2.07787 A22 2.12578 -0.00074 0.00000 0.00665 0.00680 2.13258 A23 1.82449 0.01126 0.00000 -0.03403 -0.02988 1.79461 A24 2.05294 0.00925 0.00000 0.05425 0.05209 2.10503 A25 2.31467 -0.00535 0.00000 -0.02984 -0.02984 2.28483 A26 2.15383 0.00003 0.00000 -0.00078 -0.00078 2.15304 A27 2.15881 -0.00011 0.00000 -0.00266 -0.00266 2.15615 A28 1.97042 0.00008 0.00000 0.00346 0.00346 1.97388 A29 2.16097 -0.00018 0.00000 -0.00417 -0.00419 2.15677 A30 2.15529 -0.00010 0.00000 -0.00106 -0.00108 2.15421 A31 1.96687 0.00028 0.00000 0.00535 0.00533 1.97220 D1 0.40690 -0.00253 0.00000 0.00673 0.00681 0.41371 D2 -3.06895 -0.00040 0.00000 0.01971 0.01972 -3.04923 D3 -2.91477 -0.00041 0.00000 0.03602 0.03592 -2.87885 D4 -0.10743 0.00172 0.00000 0.04900 0.04883 -0.05860 D5 -0.04195 0.00068 0.00000 0.04403 0.04395 0.00199 D6 2.94296 0.00232 0.00000 0.05491 0.05457 2.99753 D7 -3.00590 -0.00156 0.00000 0.01597 0.01595 -2.98995 D8 -0.02099 0.00009 0.00000 0.02685 0.02658 0.00559 D9 -0.24587 0.00139 0.00000 -0.04316 -0.04334 -0.28922 D10 2.95322 -0.00010 0.00000 -0.10148 -0.10174 2.85147 D11 -3.06278 -0.00082 0.00000 -0.05718 -0.05722 -3.12001 D12 0.13630 -0.00231 0.00000 -0.11550 -0.11562 0.02068 D13 -0.23291 0.00098 0.00000 0.03063 0.03040 -0.20250 D14 -1.07848 -0.00244 0.00000 0.08143 0.08097 -0.99751 D15 2.96741 -0.00201 0.00000 0.01498 0.01450 2.98191 D16 2.85001 0.00247 0.00000 0.09002 0.09001 2.94002 D17 2.00443 -0.00095 0.00000 0.14082 0.14057 2.14501 D18 -0.23287 -0.00052 0.00000 0.07437 0.07411 -0.15876 D19 3.11075 0.00099 0.00000 0.01854 0.01861 3.12936 D20 -0.04287 0.00059 0.00000 0.03115 0.03121 -0.01166 D21 0.03164 -0.00056 0.00000 -0.04479 -0.04486 -0.01322 D22 -3.12198 -0.00096 0.00000 -0.03219 -0.03226 3.12895 D23 0.59391 -0.00216 0.00000 0.01794 0.01779 0.61170 D24 -2.79508 -0.00209 0.00000 -0.01663 -0.01688 -2.81197 D25 -2.60565 0.00095 0.00000 0.03467 0.03435 -2.57130 D26 0.28854 0.00102 0.00000 0.00009 -0.00032 0.28822 D27 0.15318 -0.00541 0.00000 -0.14768 -0.14734 0.00584 D28 2.37240 -0.00093 0.00000 -0.08765 -0.08655 2.28585 D29 3.09311 0.00254 0.00000 0.00964 0.01016 3.10327 D30 -0.06701 0.00248 0.00000 0.01100 0.01152 -0.05550 D31 0.01300 -0.00064 0.00000 -0.00658 -0.00634 0.00667 D32 3.13606 -0.00070 0.00000 -0.00522 -0.00498 3.13109 D33 1.17967 -0.00197 0.00000 -0.06902 -0.06978 1.10990 D34 -1.98045 -0.00203 0.00000 -0.06766 -0.06842 -2.04887 D35 -0.45836 0.00103 0.00000 -0.05951 -0.05982 -0.51818 D36 2.84372 -0.00070 0.00000 -0.06928 -0.06941 2.77431 D37 2.94076 0.00150 0.00000 -0.02392 -0.02433 2.91643 D38 -0.04034 -0.00023 0.00000 -0.03369 -0.03392 -0.07426 D39 1.14658 0.00456 0.00000 0.01176 0.01137 1.15795 D40 -1.83452 0.00282 0.00000 0.00199 0.00178 -1.83274 D41 -0.72095 0.00295 0.00000 -0.17168 -0.17242 -0.89337 D42 -2.87856 0.00270 0.00000 -0.15550 -0.15657 -3.03513 D43 2.21350 0.00517 0.00000 0.13958 0.13600 2.34950 D44 1.55764 0.00384 0.00000 0.19325 0.19683 1.75446 Item Value Threshold Converged? Maximum Force 0.011260 0.000450 NO RMS Force 0.002742 0.000300 NO Maximum Displacement 0.306021 0.001800 NO RMS Displacement 0.067511 0.001200 NO Predicted change in Energy=-2.028357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418430 -0.943827 0.230859 2 6 0 -1.253149 -2.025619 0.415235 3 6 0 -0.739907 -3.407665 0.298313 4 6 0 0.570604 -3.533940 -0.387527 5 6 0 1.045256 -2.310893 -1.088165 6 6 0 0.761636 -1.077092 -0.535502 7 1 0 -0.732823 0.049669 0.554124 8 1 0 -2.206737 -1.899220 0.934387 9 1 0 1.816080 -2.429568 -1.850422 10 1 0 1.334001 -0.186925 -0.782190 11 8 0 -0.484537 -2.380407 -2.367985 12 16 0 -1.852899 -2.132496 -1.908683 13 8 0 -2.669249 -0.972085 -1.998501 14 6 0 1.280058 -4.669882 -0.435464 15 1 0 2.217097 -4.763409 -0.965750 16 1 0 0.982785 -5.580948 0.063775 17 6 0 -1.424994 -4.452521 0.784463 18 1 0 -1.087851 -5.474810 0.708192 19 1 0 -2.372235 -4.357739 1.292760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378777 0.000000 3 C 2.485638 1.478898 0.000000 4 C 2.840647 2.499106 1.484506 0.000000 5 C 2.398139 2.761206 2.512377 1.487291 0.000000 6 C 1.413373 2.421356 2.895073 2.468703 1.381355 7 H 1.091044 2.144027 3.466793 3.927834 3.380966 8 H 2.146106 1.093080 2.198087 3.483301 3.851707 9 H 3.395908 3.836215 3.479484 2.216058 1.090545 10 H 2.161061 3.392340 3.980170 3.455582 2.165233 11 O 2.970206 2.909115 2.868731 2.523128 1.995754 12 S 2.836948 2.402439 2.781301 3.186115 3.017346 13 O 3.168127 2.990216 3.863905 4.433394 4.051995 14 C 4.148776 3.759382 2.492364 1.340145 2.458858 15 H 4.792398 4.630898 3.489952 2.134684 2.720851 16 H 4.847083 4.214651 2.783133 2.136307 3.467583 17 C 3.691963 2.460836 1.340676 2.489932 3.767684 18 H 4.604973 3.465554 2.135920 2.778137 4.217513 19 H 4.074283 2.731517 2.134493 3.487450 4.640865 6 7 8 9 10 6 C 0.000000 7 H 2.165705 0.000000 8 H 3.412873 2.472891 0.000000 9 H 2.161032 4.292478 4.921330 0.000000 10 H 1.086672 2.472544 4.291319 2.530409 0.000000 11 O 2.570909 3.808626 3.755419 2.358628 3.260857 12 S 3.136127 3.475893 2.874485 3.681447 3.900073 13 O 3.731268 3.362978 3.110518 4.718513 4.256983 14 C 3.631379 5.225432 4.659485 2.703412 4.496670 15 H 3.986529 5.846175 5.602178 2.527899 4.664521 16 H 4.548929 5.906572 4.948346 3.780176 5.471243 17 C 4.232869 4.560908 2.674499 4.641069 5.316180 18 H 4.930244 5.538019 3.753387 4.924716 6.004027 19 H 4.891455 4.760094 2.490007 5.580271 5.952923 11 12 13 14 15 11 O 0.000000 12 S 1.464525 0.000000 13 O 2.625425 1.421636 0.000000 14 C 3.477086 4.292333 5.631502 0.000000 15 H 3.865719 4.937174 6.270334 1.080737 0.000000 16 H 4.279013 4.880933 6.231528 1.080579 1.803280 17 C 3.887936 3.580315 4.626715 2.975361 4.052743 18 H 4.404791 4.313281 5.486487 2.750064 3.772381 19 H 4.568840 3.933275 4.731096 4.052584 5.131024 16 17 18 19 16 H 0.000000 17 C 2.755020 0.000000 18 H 2.171191 1.079146 0.000000 19 H 3.776612 1.079173 1.799780 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510739 -0.605355 -1.701468 2 6 0 -0.193639 0.662289 -1.261521 3 6 0 1.011633 0.899430 -0.437980 4 6 0 1.598666 -0.316489 0.179022 5 6 0 0.754876 -1.539242 0.108821 6 6 0 -0.030490 -1.740394 -1.009606 7 1 0 -1.245203 -0.739305 -2.497079 8 1 0 -0.636082 1.536626 -1.745880 9 1 0 0.981644 -2.352641 0.798928 10 1 0 -0.399430 -2.723695 -1.288635 11 8 0 -0.645198 -0.709369 1.263870 12 16 0 -1.444186 0.416444 0.774997 13 8 0 -2.765104 0.462769 0.251473 14 6 0 2.781618 -0.335604 0.808504 15 1 0 3.187017 -1.216772 1.285144 16 1 0 3.434492 0.522583 0.878672 17 6 0 1.518325 2.130113 -0.276440 18 1 0 2.388632 2.342960 0.325072 19 1 0 1.096828 3.011451 -0.734916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5407465 0.9367346 0.8529922 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 347.0885628102 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 -0.012220 0.016125 -0.006631 Ang= -2.44 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) = 0.686611459776E-02 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 1.0002 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 -0.009707080 -0.001135217 0.002879635 2 6 0.000950514 -0.001897242 0.004670608 3 6 -0.001279353 0.004746507 0.002077582 4 6 -0.002928987 -0.003299788 -0.009120563 5 6 0.007452804 0.002936329 0.009290963 6 6 0.005733148 -0.000707584 -0.005697547 7 1 0.000502284 0.001029036 0.000752445 8 1 0.000619345 -0.000474007 -0.001501111 9 1 -0.000810011 -0.000588543 -0.000373728 10 1 0.000229126 -0.000961963 -0.001691748 11 8 -0.010058720 0.001246342 -0.002573601 12 16 0.010450487 -0.002380473 0.001812808 13 8 -0.002055965 0.002228159 -0.002476951 14 6 0.001390668 0.000769585 0.001103920 15 1 0.000005952 -0.000094849 -0.000009952 16 1 0.000082368 -0.000067896 0.000282495 17 6 -0.000781070 -0.001212074 -0.000074637 18 1 0.000149978 -0.000100664 0.000553051 19 1 0.000054511 -0.000035657 0.000096331 ------------------------------------------------------------------- Cartesian Forces: Max 0.010450487 RMS 0.003594418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009664687 RMS 0.001708830 Search for a saddle point. Step number 14 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07928 0.00264 0.00559 0.00850 0.01063 Eigenvalues --- 0.01306 0.01709 0.02003 0.02266 0.02344 Eigenvalues --- 0.02497 0.02892 0.03622 0.04183 0.05768 Eigenvalues --- 0.08451 0.09218 0.09406 0.10197 0.10460 Eigenvalues --- 0.10733 0.10899 0.11274 0.11729 0.13050 Eigenvalues --- 0.14732 0.16849 0.17244 0.18630 0.19114 Eigenvalues --- 0.23979 0.26428 0.26453 0.26544 0.26707 Eigenvalues --- 0.27473 0.27590 0.28047 0.28542 0.35102 Eigenvalues --- 0.37136 0.38604 0.42436 0.44303 0.50824 Eigenvalues --- 0.53762 0.62882 0.66706 0.70216 0.76321 Eigenvalues --- 3.01120 Eigenvectors required to have negative eigenvalues: R13 R15 R9 D23 D35 1 -0.61327 0.28488 -0.26577 0.22506 -0.18503 D1 D26 D16 D12 R2 1 0.17806 -0.16867 -0.15973 0.15559 -0.15216 RFO step: Lambda0=1.104887146D-03 Lambda=-1.08420798D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02801230 RMS(Int)= 0.00050145 Iteration 2 RMS(Cart)= 0.00061040 RMS(Int)= 0.00027288 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00027288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60551 -0.00037 0.00000 0.00722 0.00712 2.61263 R2 2.67089 0.00966 0.00000 0.00691 0.00707 2.67795 R3 2.06177 0.00102 0.00000 0.00036 0.00036 2.06214 R4 2.79471 -0.00224 0.00000 -0.00933 -0.00965 2.78506 R5 2.06562 -0.00131 0.00000 -0.00324 -0.00324 2.06238 R6 2.80531 0.00319 0.00000 0.00731 0.00714 2.81245 R7 2.53351 0.00155 0.00000 0.00168 0.00168 2.53519 R8 2.81057 -0.00039 0.00000 0.00401 0.00404 2.81462 R9 4.76802 0.00075 0.00000 -0.04781 -0.04776 4.72026 R10 2.53251 0.00022 0.00000 -0.00097 -0.00097 2.53153 R11 2.61038 -0.00203 0.00000 0.01524 0.01550 2.62588 R12 2.06083 -0.00025 0.00000 0.00098 0.00098 2.06181 R13 3.77143 0.00305 0.00000 -0.08581 -0.08576 3.68567 R14 2.05351 -0.00028 0.00000 -0.00297 -0.00297 2.05054 R15 2.76755 -0.00808 0.00000 0.01972 0.01972 2.78727 R16 2.68650 0.00316 0.00000 0.00441 0.00441 2.69091 R17 2.04230 0.00002 0.00000 -0.00012 -0.00012 2.04218 R18 2.04200 0.00017 0.00000 0.00015 0.00015 2.04214 R19 2.03929 0.00010 0.00000 0.00000 0.00000 2.03929 R20 2.03934 -0.00001 0.00000 0.00066 0.00066 2.04000 A1 2.09902 -0.00035 0.00000 0.00380 0.00360 2.10262 A2 2.09483 0.00071 0.00000 0.00100 0.00102 2.09586 A3 2.07957 -0.00023 0.00000 -0.00529 -0.00515 2.07441 A4 2.10894 -0.00005 0.00000 -0.01289 -0.01331 2.09563 A5 2.09547 0.00047 0.00000 -0.00050 -0.00051 2.09496 A6 2.03574 -0.00004 0.00000 0.00418 0.00418 2.03991 A7 2.00687 0.00143 0.00000 0.00584 0.00511 2.01198 A8 2.12035 -0.00054 0.00000 0.00150 0.00174 2.12208 A9 2.15597 -0.00089 0.00000 -0.00732 -0.00707 2.14890 A10 2.01465 0.00035 0.00000 -0.00201 -0.00211 2.01254 A11 1.52535 0.00102 0.00000 0.02369 0.02370 1.54905 A12 2.16032 -0.00043 0.00000 -0.00538 -0.00551 2.15481 A13 2.10741 0.00016 0.00000 0.00814 0.00819 2.11561 A14 2.19054 -0.00019 0.00000 0.00401 0.00399 2.19453 A15 2.07201 0.00103 0.00000 0.00162 0.00149 2.07350 A16 2.05484 -0.00131 0.00000 -0.00426 -0.00449 2.05035 A17 2.11996 0.00077 0.00000 -0.00507 -0.00517 2.11479 A18 1.70146 -0.00031 0.00000 0.00429 0.00459 1.70605 A19 1.66070 -0.00081 0.00000 0.01399 0.01397 1.67467 A20 2.06301 -0.00069 0.00000 -0.01053 -0.01080 2.05221 A21 2.07787 0.00211 0.00000 0.03401 0.03320 2.11107 A22 2.13258 -0.00137 0.00000 -0.03075 -0.03107 2.10151 A23 1.79461 0.00044 0.00000 -0.00804 -0.00812 1.78649 A24 2.10503 -0.00098 0.00000 0.00646 0.00642 2.11145 A25 2.28483 -0.00194 0.00000 -0.01969 -0.01969 2.26514 A26 2.15304 0.00012 0.00000 0.00023 0.00023 2.15327 A27 2.15615 -0.00006 0.00000 0.00093 0.00093 2.15708 A28 1.97388 -0.00006 0.00000 -0.00122 -0.00123 1.97265 A29 2.15677 0.00021 0.00000 0.00459 0.00453 2.16130 A30 2.15421 -0.00006 0.00000 -0.00105 -0.00111 2.15310 A31 1.97220 -0.00015 0.00000 -0.00352 -0.00358 1.96862 D1 0.41371 -0.00184 0.00000 0.05176 0.05143 0.46514 D2 -3.04923 -0.00047 0.00000 0.01915 0.01924 -3.02999 D3 -2.87885 -0.00078 0.00000 0.04753 0.04698 -2.83186 D4 -0.05860 0.00059 0.00000 0.01491 0.01479 -0.04381 D5 0.00199 0.00025 0.00000 -0.01378 -0.01374 -0.01175 D6 2.99753 0.00050 0.00000 -0.07071 -0.07181 2.92573 D7 -2.98995 -0.00089 0.00000 -0.01011 -0.00987 -2.99982 D8 0.00559 -0.00064 0.00000 -0.06704 -0.06793 -0.06235 D9 -0.28922 0.00055 0.00000 -0.06890 -0.06867 -0.35789 D10 2.85147 0.00060 0.00000 -0.04593 -0.04553 2.80595 D11 -3.12001 -0.00087 0.00000 -0.03667 -0.03677 3.12641 D12 0.02068 -0.00082 0.00000 -0.01369 -0.01362 0.00706 D13 -0.20250 0.00148 0.00000 0.04985 0.04998 -0.15252 D14 -0.99751 -0.00012 0.00000 0.05251 0.05282 -0.94470 D15 2.98191 -0.00052 0.00000 0.02978 0.02994 3.01184 D16 2.94002 0.00143 0.00000 0.02634 0.02644 2.96645 D17 2.14501 -0.00017 0.00000 0.02901 0.02927 2.17427 D18 -0.15876 -0.00057 0.00000 0.00627 0.00639 -0.15237 D19 3.12936 0.00043 0.00000 0.01837 0.01836 -3.13546 D20 -0.01166 -0.00012 0.00000 -0.00324 -0.00325 -0.01491 D21 -0.01322 0.00049 0.00000 0.04336 0.04336 0.03015 D22 3.12895 -0.00006 0.00000 0.02174 0.02175 -3.13248 D23 0.61170 -0.00259 0.00000 -0.01397 -0.01394 0.59776 D24 -2.81197 -0.00059 0.00000 -0.04393 -0.04410 -2.85607 D25 -2.57130 -0.00067 0.00000 0.00510 0.00525 -2.56604 D26 0.28822 0.00133 0.00000 -0.02487 -0.02490 0.26331 D27 0.00584 0.00129 0.00000 -0.03435 -0.03462 -0.02878 D28 2.28585 0.00153 0.00000 -0.01803 -0.01795 2.26790 D29 3.10327 0.00101 0.00000 -0.00677 -0.00669 3.09658 D30 -0.05550 0.00089 0.00000 -0.01133 -0.01125 -0.06675 D31 0.00667 -0.00109 0.00000 -0.02760 -0.02762 -0.02095 D32 3.13109 -0.00122 0.00000 -0.03216 -0.03218 3.09891 D33 1.10990 0.00002 0.00000 -0.04352 -0.04359 1.06631 D34 -2.04887 -0.00010 0.00000 -0.04808 -0.04815 -2.09701 D35 -0.51818 0.00199 0.00000 -0.00571 -0.00552 -0.52371 D36 2.77431 0.00142 0.00000 0.04733 0.04652 2.82084 D37 2.91643 0.00025 0.00000 0.02523 0.02562 2.94205 D38 -0.07426 -0.00031 0.00000 0.07827 0.07767 0.00340 D39 1.15795 0.00124 0.00000 0.00694 0.00723 1.16519 D40 -1.83274 0.00067 0.00000 0.05998 0.05928 -1.77346 D41 -0.89337 0.00147 0.00000 -0.02155 -0.02141 -0.91478 D42 -3.03513 0.00091 0.00000 -0.02017 -0.02011 -3.05524 D43 2.34950 0.00250 0.00000 0.03252 0.03248 2.38198 D44 1.75446 0.00197 0.00000 0.03109 0.03112 1.78559 Item Value Threshold Converged? Maximum Force 0.009665 0.000450 NO RMS Force 0.001709 0.000300 NO Maximum Displacement 0.110831 0.001800 NO RMS Displacement 0.028075 0.001200 NO Predicted change in Energy=-1.579927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427199 -0.951238 0.243845 2 6 0 -1.273616 -2.033820 0.395565 3 6 0 -0.741838 -3.405352 0.305177 4 6 0 0.560748 -3.536550 -0.402674 5 6 0 1.038139 -2.305128 -1.091225 6 6 0 0.759804 -1.068779 -0.521280 7 1 0 -0.736125 0.037109 0.588134 8 1 0 -2.235053 -1.909437 0.896809 9 1 0 1.827047 -2.418713 -1.836305 10 1 0 1.325129 -0.189733 -0.813038 11 8 0 -0.444306 -2.350564 -2.357815 12 16 0 -1.831736 -2.124911 -1.911021 13 8 0 -2.648807 -0.964408 -2.026419 14 6 0 1.261325 -4.677188 -0.455087 15 1 0 2.186886 -4.781714 -1.003051 16 1 0 0.971049 -5.581372 0.060673 17 6 0 -1.411767 -4.453313 0.807941 18 1 0 -1.054331 -5.470716 0.766841 19 1 0 -2.360640 -4.363549 1.314848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382543 0.000000 3 C 2.474962 1.473790 0.000000 4 C 2.842159 2.502054 1.488286 0.000000 5 C 2.400552 2.761950 2.515701 1.489431 0.000000 6 C 1.417113 2.430372 2.897849 2.478625 1.389556 7 H 1.091237 2.148191 3.454074 3.928691 3.384425 8 H 2.147753 1.091365 2.194876 3.486066 3.850018 9 H 3.400314 3.839726 3.486914 2.215484 1.091064 10 H 2.183471 3.408058 3.982834 3.457436 2.152824 11 O 2.954157 2.892954 2.879692 2.497853 1.950373 12 S 2.827310 2.374897 2.781895 3.160982 2.990104 13 O 3.176447 2.983421 3.876993 4.421957 4.033074 14 C 4.149979 3.759910 2.491632 1.339630 2.465999 15 H 4.802160 4.634881 3.490452 2.134294 2.731460 16 H 4.840124 4.211389 2.780077 2.136431 3.473492 17 C 3.681320 2.458269 1.341567 2.489349 3.771415 18 H 4.592658 3.463840 2.139280 2.777993 4.225138 19 H 4.065601 2.730263 2.134970 3.488311 4.645211 6 7 8 9 10 6 C 0.000000 7 H 2.166008 0.000000 8 H 3.418603 2.476106 0.000000 9 H 2.165784 4.298699 4.922390 0.000000 10 H 1.085098 2.502701 4.307651 2.503468 0.000000 11 O 2.542777 3.803256 3.740848 2.331450 3.191618 12 S 3.124560 3.481446 2.844821 3.671320 3.862160 13 O 3.727595 3.390763 3.099925 4.710034 4.226652 14 C 3.643696 5.225199 4.659691 2.707122 4.502161 15 H 4.006814 5.856357 5.604729 2.531318 4.676005 16 H 4.554864 5.895760 4.945839 3.785983 5.473438 17 C 4.235283 4.546284 2.675258 4.649898 5.319426 18 H 4.932281 5.519903 3.754159 4.938971 6.003885 19 H 4.895308 4.746888 2.492628 5.590069 5.961001 11 12 13 14 15 11 O 0.000000 12 S 1.474959 0.000000 13 O 2.625086 1.423970 0.000000 14 C 3.455825 4.266249 5.616311 0.000000 15 H 3.830020 4.902278 6.245242 1.080673 0.000000 16 H 4.276732 4.867268 6.227011 1.080656 1.802560 17 C 3.921677 3.604245 4.662223 2.964925 4.042010 18 H 4.457685 4.355424 5.536377 2.735883 3.756691 19 H 4.605746 3.962003 4.775067 4.043472 5.121280 16 17 18 19 16 H 0.000000 17 C 2.740208 0.000000 18 H 2.147808 1.079147 0.000000 19 H 3.762472 1.079524 1.797936 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517164 -0.520789 -1.724440 2 6 0 -0.195638 0.724662 -1.217589 3 6 0 1.028968 0.902518 -0.417112 4 6 0 1.582299 -0.341967 0.182952 5 6 0 0.716028 -1.547419 0.061034 6 6 0 -0.064889 -1.698195 -1.078397 7 1 0 -1.238748 -0.610584 -2.538105 8 1 0 -0.632111 1.622851 -1.657845 9 1 0 0.941645 -2.396917 0.707463 10 1 0 -0.468115 -2.670162 -1.343210 11 8 0 -0.650926 -0.771869 1.215987 12 16 0 -1.429270 0.405067 0.786443 13 8 0 -2.760508 0.484383 0.287239 14 6 0 2.761099 -0.395399 0.817133 15 1 0 3.143176 -1.290286 1.287292 16 1 0 3.436623 0.444474 0.895223 17 6 0 1.577262 2.112708 -0.231059 18 1 0 2.474985 2.283826 0.342850 19 1 0 1.174543 3.018888 -0.657705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5428208 0.9393645 0.8551810 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 347.3000560581 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.018041 -0.000415 0.007847 Ang= -2.26 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) = 0.725597366034E-02 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -V/T= 1.0002 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 -0.001102060 0.002588944 -0.002630205 2 6 0.001598818 -0.000126077 0.002320109 3 6 -0.000756910 -0.000854248 -0.001348095 4 6 -0.002906101 -0.001235244 -0.004256438 5 6 0.003373545 0.002486460 0.008001374 6 6 -0.001966044 -0.005299659 -0.005129343 7 1 0.000157889 0.000794103 0.000426182 8 1 0.000081504 -0.000251833 -0.000581606 9 1 -0.001289248 -0.000376137 -0.000896891 10 1 -0.000237782 0.000589480 0.002302225 11 8 -0.009267237 0.000785937 -0.000837129 12 16 0.012129897 -0.001773466 0.003189785 13 8 -0.001765060 0.001906939 -0.002066888 14 6 0.002139752 0.001224922 0.000597701 15 1 0.000213618 0.000003458 0.000088090 16 1 -0.000407805 -0.000287076 -0.000314384 17 6 -0.000150498 -0.000319337 0.001409952 18 1 -0.000020310 0.000085092 -0.000300997 19 1 0.000174032 0.000057740 0.000026558 ------------------------------------------------------------------- Cartesian Forces: Max 0.012129897 RMS 0.002875072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009389181 RMS 0.001462289 Search for a saddle point. Step number 15 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06588 -0.00226 0.00577 0.01041 0.01285 Eigenvalues --- 0.01313 0.01708 0.01981 0.02192 0.02308 Eigenvalues --- 0.02492 0.02860 0.03642 0.04176 0.05770 Eigenvalues --- 0.08451 0.09219 0.09443 0.10220 0.10422 Eigenvalues --- 0.10734 0.10850 0.11293 0.11717 0.13030 Eigenvalues --- 0.14713 0.16843 0.17275 0.18647 0.19126 Eigenvalues --- 0.23949 0.26427 0.26451 0.26542 0.26716 Eigenvalues --- 0.27478 0.27592 0.28055 0.28546 0.35062 Eigenvalues --- 0.37045 0.38639 0.42454 0.44276 0.51065 Eigenvalues --- 0.53775 0.62802 0.66710 0.70199 0.76346 Eigenvalues --- 3.01111 Eigenvectors required to have negative eigenvalues: R13 R9 R15 D23 D36 1 -0.59715 -0.26498 0.26390 0.24452 -0.20425 D16 D35 D12 D26 R2 1 -0.19306 -0.19029 0.18537 -0.16175 -0.15765 RFO step: Lambda0=4.147985778D-04 Lambda=-2.52490923D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12294150 RMS(Int)= 0.00748317 Iteration 2 RMS(Cart)= 0.01206033 RMS(Int)= 0.00141342 Iteration 3 RMS(Cart)= 0.00009502 RMS(Int)= 0.00141213 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00141213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61263 0.00014 0.00000 0.02513 0.02473 2.63736 R2 2.67795 -0.00073 0.00000 -0.03221 -0.03136 2.64660 R3 2.06214 0.00081 0.00000 0.00021 0.00021 2.06235 R4 2.78506 0.00070 0.00000 0.01473 0.01332 2.79838 R5 2.06238 -0.00037 0.00000 0.00049 0.00049 2.06287 R6 2.81245 0.00056 0.00000 0.00077 -0.00012 2.81234 R7 2.53519 0.00056 0.00000 -0.00494 -0.00494 2.53025 R8 2.81462 -0.00094 0.00000 -0.00703 -0.00666 2.80796 R9 4.72026 -0.00092 0.00000 -0.14257 -0.14229 4.57797 R10 2.53153 0.00020 0.00000 -0.00113 -0.00113 2.53040 R11 2.62588 -0.00339 0.00000 0.01549 0.01675 2.64263 R12 2.06181 -0.00028 0.00000 0.00424 0.00424 2.06605 R13 3.68567 0.00024 0.00000 -0.11930 -0.11943 3.56625 R14 2.05054 -0.00027 0.00000 0.00151 0.00151 2.05204 R15 2.78727 -0.00939 0.00000 0.01389 0.01389 2.80115 R16 2.69091 0.00273 0.00000 0.02611 0.02611 2.71703 R17 2.04218 0.00014 0.00000 -0.00027 -0.00027 2.04190 R18 2.04214 0.00020 0.00000 0.00120 0.00120 2.04334 R19 2.03929 -0.00008 0.00000 -0.00019 -0.00019 2.03911 R20 2.04000 -0.00014 0.00000 -0.00136 -0.00136 2.03865 A1 2.10262 -0.00139 0.00000 -0.02140 -0.02424 2.07838 A2 2.09586 0.00103 0.00000 0.00502 0.00631 2.10217 A3 2.07441 0.00047 0.00000 0.01697 0.01860 2.09301 A4 2.09563 0.00090 0.00000 -0.03268 -0.03909 2.05654 A5 2.09496 -0.00009 0.00000 0.00106 0.00176 2.09672 A6 2.03991 -0.00047 0.00000 0.00267 0.00410 2.04402 A7 2.01198 -0.00038 0.00000 0.00262 -0.00450 2.00748 A8 2.12208 -0.00003 0.00000 -0.00556 -0.00223 2.11985 A9 2.14890 0.00042 0.00000 0.00359 0.00692 2.15582 A10 2.01254 -0.00073 0.00000 -0.01467 -0.01791 1.99463 A11 1.54905 -0.00095 0.00000 0.04073 0.03981 1.58887 A12 2.15481 0.00070 0.00000 0.04020 0.04273 2.19754 A13 2.11561 0.00004 0.00000 -0.02525 -0.02463 2.09098 A14 2.19453 0.00084 0.00000 -0.05928 -0.05948 2.13506 A15 2.07350 0.00160 0.00000 0.02361 0.02232 2.09583 A16 2.05035 -0.00129 0.00000 -0.01968 -0.01925 2.03110 A17 2.11479 0.00023 0.00000 -0.01388 -0.01348 2.10131 A18 1.70605 -0.00188 0.00000 0.00574 0.00649 1.71254 A19 1.67467 0.00041 0.00000 0.04414 0.04395 1.71862 A20 2.05221 0.00126 0.00000 0.00002 -0.00174 2.05048 A21 2.11107 -0.00237 0.00000 -0.02055 -0.02034 2.09073 A22 2.10151 0.00125 0.00000 0.02985 0.03029 2.13180 A23 1.78649 -0.00213 0.00000 -0.01714 -0.01757 1.76892 A24 2.11145 -0.00360 0.00000 -0.02100 -0.02199 2.08946 A25 2.26514 -0.00148 0.00000 -0.10989 -0.10989 2.15524 A26 2.15327 0.00010 0.00000 0.00189 0.00185 2.15512 A27 2.15708 -0.00013 0.00000 -0.00445 -0.00449 2.15259 A28 1.97265 0.00003 0.00000 0.00286 0.00282 1.97547 A29 2.16130 -0.00017 0.00000 -0.00488 -0.00488 2.15642 A30 2.15310 0.00003 0.00000 0.00130 0.00130 2.15440 A31 1.96862 0.00014 0.00000 0.00356 0.00356 1.97218 D1 0.46514 -0.00137 0.00000 0.16968 0.16733 0.63246 D2 -3.02999 -0.00035 0.00000 0.07643 0.07524 -2.95475 D3 -2.83186 -0.00048 0.00000 0.17559 0.17399 -2.65787 D4 -0.04381 0.00055 0.00000 0.08234 0.08191 0.03810 D5 -0.01175 0.00027 0.00000 -0.06342 -0.06353 -0.07528 D6 2.92573 0.00120 0.00000 -0.00870 -0.00897 2.91676 D7 -2.99982 -0.00067 0.00000 -0.06826 -0.06910 -3.06892 D8 -0.06235 0.00026 0.00000 -0.01354 -0.01454 -0.07689 D9 -0.35789 0.00074 0.00000 -0.22819 -0.22791 -0.58580 D10 2.80595 0.00064 0.00000 -0.25960 -0.25909 2.54686 D11 3.12641 -0.00032 0.00000 -0.13778 -0.13851 2.98791 D12 0.00706 -0.00042 0.00000 -0.16918 -0.16968 -0.16262 D13 -0.15252 0.00089 0.00000 0.18074 0.18017 0.02765 D14 -0.94470 0.00077 0.00000 0.14771 0.14933 -0.79537 D15 3.01184 0.00008 0.00000 0.16699 0.16627 -3.10507 D16 2.96645 0.00098 0.00000 0.21255 0.21193 -3.10480 D17 2.17427 0.00086 0.00000 0.17952 0.18109 2.35537 D18 -0.15237 0.00017 0.00000 0.19880 0.19804 0.04567 D19 -3.13546 -0.00017 0.00000 0.04200 0.04192 -3.09354 D20 -0.01491 -0.00005 0.00000 0.04064 0.04056 0.02565 D21 0.03015 -0.00027 0.00000 0.00812 0.00820 0.03834 D22 -3.13248 -0.00015 0.00000 0.00676 0.00683 -3.12565 D23 0.59776 -0.00170 0.00000 -0.07882 -0.07869 0.51907 D24 -2.85607 0.00019 0.00000 -0.11532 -0.11498 -2.97105 D25 -2.56604 -0.00090 0.00000 -0.06447 -0.06476 -2.63081 D26 0.26331 0.00099 0.00000 -0.10097 -0.10106 0.16226 D27 -0.02878 0.00302 0.00000 -0.03234 -0.03340 -0.06219 D28 2.26790 0.00360 0.00000 0.02519 0.02406 2.29196 D29 3.09658 0.00044 0.00000 -0.03241 -0.03279 3.06379 D30 -0.06675 0.00064 0.00000 -0.01447 -0.01485 -0.08160 D31 -0.02095 -0.00041 0.00000 -0.04715 -0.04753 -0.06848 D32 3.09891 -0.00021 0.00000 -0.02921 -0.02959 3.06932 D33 1.06631 0.00029 0.00000 -0.08010 -0.07935 0.98696 D34 -2.09701 0.00049 0.00000 -0.06216 -0.06141 -2.15843 D35 -0.52371 0.00089 0.00000 0.00889 0.00999 -0.51371 D36 2.82084 0.00041 0.00000 -0.03937 -0.03964 2.78120 D37 2.94205 -0.00080 0.00000 0.04750 0.04845 2.99050 D38 0.00340 -0.00128 0.00000 -0.00076 -0.00118 0.00223 D39 1.16519 -0.00013 0.00000 -0.00542 -0.00456 1.16062 D40 -1.77346 -0.00061 0.00000 -0.05368 -0.05419 -1.82765 D41 -0.91478 0.00030 0.00000 0.00503 0.00656 -0.90822 D42 -3.05524 0.00037 0.00000 0.00805 0.00818 -3.04706 D43 2.38198 0.00190 0.00000 0.08739 0.08775 2.46974 D44 1.78559 0.00182 0.00000 0.06308 0.06272 1.84831 Item Value Threshold Converged? Maximum Force 0.009389 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.531235 0.001800 NO RMS Displacement 0.128727 0.001200 NO Predicted change in Energy=-1.353127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474709 -0.969371 0.239975 2 6 0 -1.348363 -2.057407 0.266302 3 6 0 -0.759924 -3.415882 0.300392 4 6 0 0.521922 -3.565354 -0.440783 5 6 0 1.017820 -2.310536 -1.063230 6 6 0 0.721804 -1.074359 -0.480292 7 1 0 -0.778384 -0.006177 0.653596 8 1 0 -2.356047 -1.941448 0.669747 9 1 0 1.862329 -2.410045 -1.750415 10 1 0 1.307504 -0.183448 -0.686207 11 8 0 -0.378787 -2.348298 -2.331889 12 16 0 -1.776255 -2.120307 -1.893323 13 8 0 -2.497850 -0.902357 -2.144585 14 6 0 1.217870 -4.700166 -0.585237 15 1 0 2.109455 -4.779664 -1.190461 16 1 0 0.945443 -5.629566 -0.104421 17 6 0 -1.350860 -4.416887 0.964902 18 1 0 -0.930953 -5.407405 1.047959 19 1 0 -2.287307 -4.310701 1.489889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395632 0.000000 3 C 2.463822 1.480837 0.000000 4 C 2.862837 2.504364 1.488224 0.000000 5 C 2.392637 2.725904 2.498325 1.485908 0.000000 6 C 1.400518 2.410265 2.878840 2.499314 1.398419 7 H 1.091349 2.163889 3.428000 3.944135 3.388792 8 H 2.160804 1.091624 2.204085 3.486123 3.810829 9 H 3.391010 3.807893 3.477604 2.201492 1.093308 10 H 2.156797 3.387127 3.961852 3.480612 2.179579 11 O 2.919782 2.788421 2.865991 2.422558 1.887176 12 S 2.751297 2.202505 2.742959 3.078904 2.920975 13 O 3.127893 2.909955 3.913579 4.371901 3.938556 14 C 4.179070 3.780852 2.519006 1.339032 2.445164 15 H 4.821036 4.635661 3.509399 2.134673 2.702675 16 H 4.883939 4.261373 2.823569 2.133889 3.455505 17 C 3.630224 2.460730 1.338951 2.491660 3.763067 18 H 4.533999 3.465214 2.134074 2.778552 4.224385 19 H 4.001535 2.730588 2.132722 3.489241 4.630652 6 7 8 9 10 6 C 0.000000 7 H 2.162702 0.000000 8 H 3.398177 2.496909 0.000000 9 H 2.167503 4.304791 4.885844 0.000000 10 H 1.085895 2.485444 4.283782 2.529448 0.000000 11 O 2.502525 3.815538 3.617306 2.316145 3.199754 12 S 3.054662 3.457179 2.633909 3.652898 3.836420 13 O 3.628447 3.404338 3.003378 4.630298 4.138165 14 C 3.661089 5.249121 4.685978 2.649079 4.518735 15 H 4.019851 5.875912 5.608615 2.447389 4.692824 16 H 4.576156 5.930318 5.010129 3.730321 5.489059 17 C 4.190109 4.458587 2.687995 4.661002 5.264510 18 H 4.882873 5.417754 3.766536 4.961601 5.942032 19 H 4.838416 4.637365 2.508130 5.597459 5.890015 11 12 13 14 15 11 O 0.000000 12 S 1.482307 0.000000 13 O 2.572208 1.437788 0.000000 14 C 3.336373 4.163116 5.537281 0.000000 15 H 3.661387 4.760771 6.096813 1.080528 0.000000 16 H 4.181138 4.787766 6.193952 1.081289 1.804644 17 C 4.011585 3.691163 4.830778 3.013560 4.092795 18 H 4.591992 4.491178 5.739596 2.790153 3.827358 19 H 4.701006 4.062649 4.987036 4.091955 5.170660 16 17 18 19 16 H 0.000000 17 C 2.808388 0.000000 18 H 2.213187 1.079048 0.000000 19 H 3.838216 1.078806 1.799377 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573979 -0.192906 -1.753471 2 6 0 -0.242257 0.921928 -0.982178 3 6 0 1.070657 0.922886 -0.297244 4 6 0 1.541455 -0.411779 0.163002 5 6 0 0.627136 -1.532790 -0.176529 6 6 0 -0.171911 -1.463215 -1.322068 7 1 0 -1.253325 -0.095954 -2.602077 8 1 0 -0.689350 1.893195 -1.202158 9 1 0 0.851375 -2.498833 0.283688 10 1 0 -0.593244 -2.349352 -1.787263 11 8 0 -0.645501 -0.917898 1.073966 12 16 0 -1.366868 0.352682 0.823988 13 8 0 -2.743944 0.415954 0.415459 14 6 0 2.672161 -0.656078 0.837412 15 1 0 2.942818 -1.632215 1.213500 16 1 0 3.408734 0.104270 1.057675 17 6 0 1.768756 2.052576 -0.126225 18 1 0 2.746527 2.086343 0.328933 19 1 0 1.419815 3.021446 -0.447710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5744660 0.9498873 0.8714369 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 348.9040987741 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997229 -0.070758 -0.006111 0.022159 Ang= -8.53 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) = 0.710376763544E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0002 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 0.005043627 0.009101766 -0.004117472 2 6 -0.007706032 -0.007845987 -0.005533875 3 6 0.000859701 -0.002669022 0.000765265 4 6 -0.000267392 0.000641103 0.002617016 5 6 -0.003721949 0.000980651 -0.013047209 6 6 -0.002988694 0.003595498 0.007019777 7 1 -0.000868691 0.000541852 -0.000886175 8 1 0.000963027 -0.000219889 0.004927716 9 1 -0.001443821 0.001047515 -0.002332429 10 1 0.001995810 -0.001762967 0.000210166 11 8 0.018637011 -0.004431389 0.001948451 12 16 -0.005518169 0.005443765 0.003891068 13 8 -0.002594515 -0.000148910 0.001388114 14 6 -0.002119289 -0.001785147 0.002752141 15 1 0.000929290 0.000177292 0.000931966 16 1 -0.000762279 -0.000594482 -0.001202150 17 6 0.000123326 -0.001593743 0.000724879 18 1 -0.000473773 -0.000516137 -0.000585445 19 1 -0.000087188 0.000038232 0.000528198 ------------------------------------------------------------------- Cartesian Forces: Max 0.018637011 RMS 0.004332428 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 0.010546001 RMS 0.002617231 Search for a saddle point. Step number 16 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07116 -0.00098 0.00657 0.01060 0.01301 Eigenvalues --- 0.01331 0.01733 0.01983 0.02278 0.02350 Eigenvalues --- 0.02742 0.02891 0.03648 0.04171 0.05802 Eigenvalues --- 0.08452 0.09202 0.09468 0.10071 0.10301 Eigenvalues --- 0.10721 0.10752 0.11323 0.11899 0.13079 Eigenvalues --- 0.14727 0.16420 0.17282 0.18697 0.19105 Eigenvalues --- 0.23983 0.26427 0.26451 0.26542 0.26703 Eigenvalues --- 0.27477 0.27593 0.28080 0.28468 0.34989 Eigenvalues --- 0.37053 0.38594 0.42387 0.44072 0.51105 Eigenvalues --- 0.53843 0.62410 0.66724 0.70112 0.76405 Eigenvalues --- 3.01648 Eigenvectors required to have negative eigenvalues: R13 R9 R15 D23 D36 1 -0.61346 -0.29100 0.26749 0.20990 -0.20151 D35 D1 D26 R2 D3 1 -0.18041 0.17742 -0.17364 -0.16037 0.15929 RFO step: Lambda0=1.701640556D-03 Lambda=-4.21903498D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12597112 RMS(Int)= 0.01000781 Iteration 2 RMS(Cart)= 0.01659388 RMS(Int)= 0.00172646 Iteration 3 RMS(Cart)= 0.00019634 RMS(Int)= 0.00172270 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00172270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63736 0.01014 0.00000 0.04023 0.04005 2.67741 R2 2.64660 -0.00048 0.00000 0.01758 0.01831 2.66491 R3 2.06235 0.00038 0.00000 0.00613 0.00613 2.06848 R4 2.79838 0.00107 0.00000 -0.01171 -0.01226 2.78611 R5 2.06287 0.00091 0.00000 -0.00064 -0.00064 2.06223 R6 2.81234 -0.00015 0.00000 -0.00063 -0.00145 2.81088 R7 2.53025 0.00207 0.00000 0.00086 0.00086 2.53111 R8 2.80796 0.00650 0.00000 0.01489 0.01408 2.82204 R9 4.57797 -0.00096 0.00000 -0.08082 -0.08095 4.49702 R10 2.53040 0.00058 0.00000 0.00223 0.00223 2.53264 R11 2.64263 0.00471 0.00000 0.00102 0.00192 2.64455 R12 2.06605 0.00026 0.00000 0.00056 0.00056 2.06661 R13 3.56625 -0.01055 0.00000 -0.04477 -0.04397 3.52228 R14 2.05204 -0.00041 0.00000 -0.00036 -0.00036 2.05168 R15 2.80115 0.01002 0.00000 0.01181 0.01181 2.81297 R16 2.71703 0.00093 0.00000 0.03236 0.03236 2.74939 R17 2.04190 0.00023 0.00000 -0.00026 -0.00026 2.04164 R18 2.04334 0.00017 0.00000 0.00000 0.00000 2.04334 R19 2.03911 0.00024 0.00000 0.00151 0.00151 2.04061 R20 2.03865 0.00034 0.00000 -0.00036 -0.00036 2.03829 A1 2.07838 -0.00036 0.00000 -0.01782 -0.02144 2.05694 A2 2.10217 -0.00001 0.00000 0.01366 0.01430 2.11647 A3 2.09301 0.00054 0.00000 0.01310 0.01394 2.10695 A4 2.05654 0.00024 0.00000 0.02326 0.02209 2.07863 A5 2.09672 -0.00023 0.00000 -0.01241 -0.01100 2.08572 A6 2.04402 -0.00064 0.00000 -0.01132 -0.01071 2.03331 A7 2.00748 -0.00032 0.00000 0.01148 0.00504 2.01252 A8 2.11985 0.00107 0.00000 -0.01990 -0.01864 2.10121 A9 2.15582 -0.00075 0.00000 0.00758 0.00811 2.16393 A10 1.99463 0.00183 0.00000 0.00042 -0.00536 1.98928 A11 1.58887 0.00197 0.00000 0.08719 0.08732 1.67619 A12 2.19754 -0.00522 0.00000 -0.04154 -0.04208 2.15546 A13 2.09098 0.00339 0.00000 0.04205 0.04179 2.13277 A14 2.13506 0.00306 0.00000 0.00415 0.00455 2.13961 A15 2.09583 -0.00188 0.00000 0.03063 0.02634 2.12217 A16 2.03110 0.00153 0.00000 -0.00739 -0.00737 2.02373 A17 2.10131 0.00048 0.00000 0.00575 0.00575 2.10706 A18 1.71254 -0.00135 0.00000 -0.03874 -0.03641 1.67612 A19 1.71862 -0.00052 0.00000 -0.01763 -0.01797 1.70065 A20 2.05048 0.00054 0.00000 0.02266 0.01860 2.06907 A21 2.09073 0.00187 0.00000 0.03653 0.03398 2.12471 A22 2.13180 -0.00249 0.00000 -0.07603 -0.07624 2.05555 A23 1.76892 -0.00511 0.00000 -0.04766 -0.04820 1.72072 A24 2.08946 -0.00429 0.00000 0.00714 0.00685 2.09631 A25 2.15524 0.00755 0.00000 0.04464 0.04464 2.19988 A26 2.15512 0.00005 0.00000 -0.00107 -0.00126 2.15386 A27 2.15259 0.00015 0.00000 0.00133 0.00114 2.15373 A28 1.97547 -0.00020 0.00000 -0.00014 -0.00033 1.97514 A29 2.15642 0.00021 0.00000 -0.00345 -0.00352 2.15290 A30 2.15440 0.00001 0.00000 -0.00220 -0.00227 2.15212 A31 1.97218 -0.00021 0.00000 0.00606 0.00598 1.97816 D1 0.63246 -0.00118 0.00000 -0.11909 -0.11993 0.51254 D2 -2.95475 -0.00286 0.00000 -0.12289 -0.12161 -3.07636 D3 -2.65787 0.00020 0.00000 -0.04936 -0.05141 -2.70928 D4 0.03810 -0.00148 0.00000 -0.05316 -0.05309 -0.01499 D5 -0.07528 0.00224 0.00000 0.13990 0.13954 0.06426 D6 2.91676 0.00145 0.00000 0.01034 0.00628 2.92304 D7 -3.06892 0.00091 0.00000 0.07047 0.07136 -2.99757 D8 -0.07689 0.00012 0.00000 -0.05909 -0.06191 -0.13879 D9 -0.58580 0.00064 0.00000 -0.07114 -0.06841 -0.65421 D10 2.54686 0.00095 0.00000 -0.17151 -0.16787 2.37898 D11 2.98791 0.00217 0.00000 -0.06681 -0.06637 2.92154 D12 -0.16262 0.00248 0.00000 -0.16718 -0.16583 -0.32845 D13 0.02765 -0.00019 0.00000 0.20310 0.20202 0.22967 D14 -0.79537 0.00336 0.00000 0.14305 0.14511 -0.65026 D15 -3.10507 0.00065 0.00000 0.07877 0.08088 -3.02419 D16 -3.10480 -0.00052 0.00000 0.30595 0.30567 -2.79913 D17 2.35537 0.00304 0.00000 0.24590 0.24875 2.60412 D18 0.04567 0.00033 0.00000 0.18162 0.18452 0.23019 D19 -3.09354 -0.00090 0.00000 0.00858 0.00829 -3.08524 D20 0.02565 -0.00051 0.00000 0.03275 0.03246 0.05812 D21 0.03834 -0.00056 0.00000 -0.10051 -0.10022 -0.06188 D22 -3.12565 -0.00017 0.00000 -0.07634 -0.07605 3.08148 D23 0.51907 0.00066 0.00000 -0.19147 -0.19237 0.32670 D24 -2.97105 0.00122 0.00000 -0.10209 -0.10387 -3.07492 D25 -2.63081 -0.00018 0.00000 -0.07586 -0.07345 -2.70426 D26 0.16226 0.00038 0.00000 0.01352 0.01504 0.17730 D27 -0.06219 0.00373 0.00000 -0.15223 -0.15481 -0.21700 D28 2.29196 0.00047 0.00000 -0.12626 -0.12517 2.16679 D29 3.06379 0.00078 0.00000 0.08806 0.08818 -3.13121 D30 -0.08160 0.00091 0.00000 0.12646 0.12658 0.04498 D31 -0.06848 0.00168 0.00000 -0.04232 -0.04241 -0.11089 D32 3.06932 0.00181 0.00000 -0.00392 -0.00401 3.06531 D33 0.98696 -0.00024 0.00000 -0.01572 -0.01575 0.97121 D34 -2.15843 -0.00012 0.00000 0.02267 0.02264 -2.13579 D35 -0.51371 -0.00076 0.00000 0.01704 0.01874 -0.49497 D36 2.78120 -0.00036 0.00000 0.13929 0.13699 2.91819 D37 2.99050 -0.00153 0.00000 -0.07362 -0.07159 2.91891 D38 0.00223 -0.00113 0.00000 0.04863 0.04666 0.04889 D39 1.16062 -0.00018 0.00000 -0.02926 -0.02849 1.13213 D40 -1.82765 0.00022 0.00000 0.09299 0.08976 -1.73789 D41 -0.90822 0.00074 0.00000 -0.10802 -0.10616 -1.01438 D42 -3.04706 0.00073 0.00000 -0.09900 -0.09901 3.13711 D43 2.46974 0.00006 0.00000 0.13863 0.13733 2.60707 D44 1.84831 -0.00070 0.00000 0.15274 0.15404 2.00234 Item Value Threshold Converged? Maximum Force 0.010546 0.000450 NO RMS Force 0.002617 0.000300 NO Maximum Displacement 0.418701 0.001800 NO RMS Displacement 0.136469 0.001200 NO Predicted change in Energy=-2.458068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557347 -0.951818 0.214969 2 6 0 -1.389050 -2.098667 0.234945 3 6 0 -0.767091 -3.434671 0.279263 4 6 0 0.479331 -3.582616 -0.518901 5 6 0 1.062443 -2.287209 -0.979366 6 6 0 0.717087 -1.072368 -0.376618 7 1 0 -0.916737 0.016924 0.576228 8 1 0 -2.403135 -2.020292 0.630409 9 1 0 1.943156 -2.360914 -1.623482 10 1 0 1.324036 -0.202343 -0.607751 11 8 0 -0.218813 -2.206714 -2.330686 12 16 0 -1.662789 -2.099956 -1.985222 13 8 0 -2.530824 -0.968707 -2.274300 14 6 0 1.106438 -4.752955 -0.701154 15 1 0 2.016821 -4.857201 -1.273500 16 1 0 0.735890 -5.693055 -0.316322 17 6 0 -1.249128 -4.379708 1.096918 18 1 0 -0.800958 -5.356192 1.205034 19 1 0 -2.124621 -4.240913 1.711456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416825 0.000000 3 C 2.492526 1.474348 0.000000 4 C 2.921364 2.502246 1.487455 0.000000 5 C 2.415248 2.742247 2.499602 1.493362 0.000000 6 C 1.410209 2.421387 2.865910 2.525494 1.399433 7 H 1.094591 2.194375 3.467577 4.013104 3.412632 8 H 2.172824 1.091285 2.190984 3.474245 3.830516 9 H 3.408514 3.824411 3.481211 2.203506 1.093605 10 H 2.185906 3.415702 3.950639 3.485351 2.133821 11 O 2.858274 2.821984 2.936038 2.379722 1.863910 12 S 2.716812 2.236979 2.776983 2.989491 2.910962 13 O 3.176690 2.979391 3.963889 4.356028 4.040652 14 C 4.249248 3.761514 2.491827 1.340213 2.481782 15 H 4.908554 4.635178 3.490678 2.134915 2.757211 16 H 4.943083 4.211756 2.777404 2.135606 3.485119 17 C 3.606498 2.442482 1.339408 2.496757 3.746047 18 H 4.520850 3.449404 2.133176 2.785079 4.202681 19 H 3.938778 2.703769 2.131687 3.491191 4.605959 6 7 8 9 10 6 C 0.000000 7 H 2.182626 0.000000 8 H 3.412983 2.522413 0.000000 9 H 2.172157 4.321091 4.907779 0.000000 10 H 1.085704 2.543806 4.327793 2.464640 0.000000 11 O 2.445615 3.725831 3.684305 2.279918 3.060456 12 S 3.050796 3.405702 2.719556 3.633427 3.797300 13 O 3.763094 3.420856 3.091839 4.730571 4.269034 14 C 3.715325 5.336355 4.643017 2.696784 4.556769 15 H 4.101057 5.982002 5.586496 2.521778 4.752986 16 H 4.621119 6.010964 4.923308 3.777476 5.529807 17 C 4.120171 4.439817 2.667621 4.654759 5.193982 18 H 4.812196 5.411024 3.745049 4.949985 5.862077 19 H 4.740784 4.569125 2.485436 5.585966 5.794999 11 12 13 14 15 11 O 0.000000 12 S 1.488559 0.000000 13 O 2.623211 1.454915 0.000000 14 C 3.300759 4.044237 5.479508 0.000000 15 H 3.625022 4.652793 6.066553 1.080391 0.000000 16 H 4.138079 4.631334 6.068325 1.081291 1.804335 17 C 4.187113 3.855901 4.964149 2.986816 4.063656 18 H 4.770683 4.639349 5.860736 2.763260 3.785763 19 H 4.910090 4.296792 5.172870 4.064802 5.142112 16 17 18 19 16 H 0.000000 17 C 2.768109 0.000000 18 H 2.188585 1.079846 0.000000 19 H 3.795144 1.078614 1.803439 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605365 0.146684 -1.750504 2 6 0 -0.170738 1.109599 -0.806423 3 6 0 1.130175 0.922360 -0.138389 4 6 0 1.472998 -0.484175 0.203157 5 6 0 0.598039 -1.499227 -0.455815 6 6 0 -0.170418 -1.184168 -1.582148 7 1 0 -1.316364 0.406802 -2.541041 8 1 0 -0.539853 2.134267 -0.875069 9 1 0 0.779700 -2.540949 -0.176913 10 1 0 -0.614706 -2.004733 -2.137156 11 8 0 -0.735272 -1.142949 0.796985 12 16 0 -1.360863 0.206371 0.858466 13 8 0 -2.750429 0.520022 0.562650 14 6 0 2.548015 -0.829026 0.925368 15 1 0 2.800692 -1.851815 1.164745 16 1 0 3.233043 -0.110241 1.353474 17 6 0 1.969692 1.955175 0.011674 18 1 0 2.953382 1.862209 0.447309 19 1 0 1.729129 2.962590 -0.289413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5539646 0.9373372 0.8694918 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 348.0630963537 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996794 -0.076705 0.006446 0.021832 Ang= -9.18 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) = 0.981799325075E-02 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007140991 -0.013482307 0.000050125 2 6 0.001837421 0.017212203 -0.010619149 3 6 0.002144661 0.001020489 0.003757118 4 6 0.006508252 0.001001456 0.014787871 5 6 -0.010195338 -0.006416927 -0.014129831 6 6 -0.011194887 0.004863146 0.000545028 7 1 0.000141705 -0.003417071 -0.002533758 8 1 0.000356699 0.000803248 0.001067882 9 1 0.000327813 0.001098225 0.000222309 10 1 0.000336717 0.002045555 0.006174013 11 8 0.008138332 -0.002847504 -0.000327150 12 16 -0.014258676 0.013824611 0.000648002 13 8 0.011166487 -0.013294702 0.005869128 14 6 -0.001706633 0.002004749 -0.003893505 15 1 0.000868159 0.000124411 0.000838560 16 1 -0.000380074 -0.000079969 -0.000789319 17 6 -0.000406181 -0.003959302 -0.002541995 18 1 -0.000491365 -0.000179701 0.000433384 19 1 -0.000334082 -0.000320610 0.000441288 ------------------------------------------------------------------- Cartesian Forces: Max 0.017212203 RMS 0.006403835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018165439 RMS 0.003779399 Search for a saddle point. Step number 17 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06757 0.00211 0.00669 0.01079 0.01299 Eigenvalues --- 0.01419 0.01768 0.02017 0.02259 0.02405 Eigenvalues --- 0.02847 0.03033 0.03737 0.04156 0.05802 Eigenvalues --- 0.08451 0.09236 0.09520 0.10149 0.10337 Eigenvalues --- 0.10744 0.10767 0.11322 0.11666 0.12835 Eigenvalues --- 0.14710 0.16259 0.17289 0.18800 0.18959 Eigenvalues --- 0.24002 0.26429 0.26455 0.26544 0.26685 Eigenvalues --- 0.27466 0.27593 0.28083 0.28487 0.35042 Eigenvalues --- 0.37142 0.38815 0.42145 0.44236 0.51082 Eigenvalues --- 0.53996 0.62818 0.66763 0.70085 0.76476 Eigenvalues --- 3.02203 Eigenvectors required to have negative eigenvalues: R13 R9 R15 D35 D36 1 0.63003 0.31343 -0.27045 0.18422 0.18153 D26 D23 D1 R2 D3 1 0.18068 -0.17481 -0.15714 0.15541 -0.15128 RFO step: Lambda0=1.500463587D-03 Lambda=-5.59360854D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07996817 RMS(Int)= 0.00238994 Iteration 2 RMS(Cart)= 0.00365165 RMS(Int)= 0.00066222 Iteration 3 RMS(Cart)= 0.00001034 RMS(Int)= 0.00066219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67741 -0.01409 0.00000 -0.03951 -0.03931 2.63810 R2 2.66491 -0.01336 0.00000 0.00092 0.00152 2.66643 R3 2.06848 -0.00391 0.00000 -0.00435 -0.00435 2.06413 R4 2.78611 0.00493 0.00000 0.00976 0.00924 2.79535 R5 2.06223 0.00011 0.00000 0.00039 0.00039 2.06262 R6 2.81088 -0.00103 0.00000 0.00334 0.00275 2.81363 R7 2.53111 0.00257 0.00000 0.00170 0.00170 2.53281 R8 2.82204 -0.00139 0.00000 -0.00621 -0.00666 2.81539 R9 4.49702 -0.00225 0.00000 0.09177 0.09172 4.58874 R10 2.53264 -0.00184 0.00000 -0.00117 -0.00117 2.53146 R11 2.64455 0.00372 0.00000 -0.01462 -0.01424 2.63031 R12 2.06661 0.00006 0.00000 -0.00169 -0.00169 2.06493 R13 3.52228 -0.00620 0.00000 0.11651 0.11692 3.63920 R14 2.05168 0.00051 0.00000 -0.00045 -0.00045 2.05124 R15 2.81297 0.00455 0.00000 -0.02785 -0.02785 2.78512 R16 2.74939 -0.01817 0.00000 -0.03533 -0.03533 2.71406 R17 2.04164 0.00028 0.00000 0.00082 0.00082 2.04246 R18 2.04334 -0.00008 0.00000 -0.00014 -0.00014 2.04320 R19 2.04061 0.00000 0.00000 -0.00071 -0.00071 2.03991 R20 2.03829 0.00048 0.00000 0.00180 0.00180 2.04008 A1 2.05694 0.00562 0.00000 0.02848 0.02789 2.08483 A2 2.11647 -0.00348 0.00000 -0.01169 -0.01193 2.10454 A3 2.10695 -0.00232 0.00000 -0.01987 -0.01989 2.08705 A4 2.07863 -0.00163 0.00000 -0.00437 -0.00477 2.07386 A5 2.08572 -0.00020 0.00000 0.01051 0.01074 2.09645 A6 2.03331 0.00061 0.00000 0.00297 0.00320 2.03651 A7 2.01252 -0.00230 0.00000 0.00398 0.00151 2.01402 A8 2.10121 0.00380 0.00000 0.01318 0.01404 2.11524 A9 2.16393 -0.00134 0.00000 -0.01278 -0.01203 2.15191 A10 1.98928 -0.00101 0.00000 0.01488 0.01334 2.00262 A11 1.67619 -0.00415 0.00000 -0.04877 -0.04900 1.62718 A12 2.15546 0.00198 0.00000 0.01195 0.01168 2.16714 A13 2.13277 -0.00056 0.00000 -0.02082 -0.02060 2.11216 A14 2.13961 0.00158 0.00000 -0.00446 -0.00448 2.13513 A15 2.12217 -0.00221 0.00000 -0.00973 -0.01032 2.11185 A16 2.02373 0.00215 0.00000 0.00643 0.00647 2.03019 A17 2.10706 -0.00034 0.00000 0.00386 0.00433 2.11139 A18 1.67612 -0.00299 0.00000 0.00666 0.00754 1.68367 A19 1.70065 0.00315 0.00000 -0.01177 -0.01199 1.68866 A20 2.06907 -0.00137 0.00000 -0.00861 -0.00979 2.05928 A21 2.12471 -0.00382 0.00000 -0.02319 -0.02465 2.10006 A22 2.05555 0.00528 0.00000 0.05279 0.05219 2.10775 A23 1.72072 -0.00808 0.00000 0.02507 0.02462 1.74534 A24 2.09631 -0.00771 0.00000 -0.01227 -0.01253 2.08378 A25 2.19988 0.00090 0.00000 0.01155 0.01155 2.21143 A26 2.15386 0.00002 0.00000 0.00051 0.00047 2.15433 A27 2.15373 0.00005 0.00000 0.00148 0.00144 2.15517 A28 1.97514 -0.00006 0.00000 -0.00150 -0.00154 1.97360 A29 2.15290 0.00064 0.00000 0.00652 0.00651 2.15941 A30 2.15212 0.00011 0.00000 0.00075 0.00074 2.15286 A31 1.97816 -0.00075 0.00000 -0.00726 -0.00727 1.97089 D1 0.51254 0.00460 0.00000 0.01808 0.01743 0.52997 D2 -3.07636 0.00174 0.00000 0.04128 0.04152 -3.03484 D3 -2.70928 0.00185 0.00000 -0.02639 -0.02758 -2.73686 D4 -0.01499 -0.00100 0.00000 -0.00319 -0.00349 -0.01847 D5 0.06426 -0.00166 0.00000 -0.06528 -0.06548 -0.00121 D6 2.92304 -0.00049 0.00000 0.02902 0.02697 2.95000 D7 -2.99757 0.00112 0.00000 -0.02145 -0.02128 -3.01884 D8 -0.13879 0.00229 0.00000 0.07285 0.07117 -0.06763 D9 -0.65421 -0.00222 0.00000 0.08652 0.08706 -0.56715 D10 2.37898 -0.00075 0.00000 0.12842 0.12947 2.50845 D11 2.92154 0.00073 0.00000 0.06203 0.06179 2.98333 D12 -0.32845 0.00221 0.00000 0.10393 0.10420 -0.22425 D13 0.22967 -0.00203 0.00000 -0.12162 -0.12228 0.10739 D14 -0.65026 0.00153 0.00000 -0.11219 -0.11112 -0.76138 D15 -3.02419 0.00198 0.00000 -0.06386 -0.06365 -3.08784 D16 -2.79913 -0.00391 0.00000 -0.16708 -0.16753 -2.96667 D17 2.60412 -0.00035 0.00000 -0.15765 -0.15637 2.44775 D18 0.23019 0.00009 0.00000 -0.10932 -0.10890 0.12129 D19 -3.08524 -0.00081 0.00000 -0.02100 -0.02096 -3.10620 D20 0.05812 -0.00081 0.00000 -0.03036 -0.03032 0.02779 D21 -0.06188 0.00077 0.00000 0.02598 0.02594 -0.03594 D22 3.08148 0.00077 0.00000 0.01662 0.01658 3.09806 D23 0.32670 0.00326 0.00000 0.08135 0.08106 0.40775 D24 -3.07492 0.00157 0.00000 0.08440 0.08386 -2.99106 D25 -2.70426 -0.00087 0.00000 0.02210 0.02221 -2.68205 D26 0.17730 -0.00257 0.00000 0.02516 0.02501 0.20231 D27 -0.21700 0.00446 0.00000 0.09978 0.09837 -0.11863 D28 2.16679 0.00431 0.00000 0.06258 0.06284 2.22963 D29 -3.13121 -0.00168 0.00000 -0.00766 -0.00736 -3.13857 D30 0.04498 -0.00186 0.00000 -0.02637 -0.02607 0.01891 D31 -0.11089 0.00264 0.00000 0.05717 0.05706 -0.05382 D32 3.06531 0.00247 0.00000 0.03846 0.03835 3.10366 D33 0.97121 0.00106 0.00000 0.06729 0.06710 1.03830 D34 -2.13579 0.00088 0.00000 0.04858 0.04839 -2.08740 D35 -0.49497 -0.00313 0.00000 0.01621 0.01652 -0.47845 D36 2.91819 -0.00282 0.00000 -0.06241 -0.06379 2.85439 D37 2.91891 -0.00170 0.00000 0.01277 0.01342 2.93233 D38 0.04889 -0.00139 0.00000 -0.06585 -0.06690 -0.01801 D39 1.13213 -0.00346 0.00000 0.02162 0.02185 1.15398 D40 -1.73789 -0.00315 0.00000 -0.05700 -0.05846 -1.79636 D41 -1.01438 -0.00131 0.00000 0.05767 0.05855 -0.95583 D42 3.13711 -0.00095 0.00000 0.05466 0.05496 -3.09111 D43 2.60707 -0.00369 0.00000 -0.08576 -0.08610 2.52097 D44 2.00234 -0.00166 0.00000 -0.08939 -0.08905 1.91330 Item Value Threshold Converged? Maximum Force 0.018165 0.000450 NO RMS Force 0.003779 0.000300 NO Maximum Displacement 0.239387 0.001800 NO RMS Displacement 0.079521 0.001200 NO Predicted change in Energy=-2.699529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511596 -0.959180 0.220727 2 6 0 -1.359067 -2.067102 0.277176 3 6 0 -0.763065 -3.420883 0.291203 4 6 0 0.507485 -3.567120 -0.471140 5 6 0 1.059925 -2.293792 -1.012491 6 6 0 0.730351 -1.068636 -0.439992 7 1 0 -0.848060 0.016614 0.578101 8 1 0 -2.361957 -1.968716 0.696565 9 1 0 1.907427 -2.385242 -1.696156 10 1 0 1.320043 -0.181583 -0.648900 11 8 0 -0.316863 -2.281397 -2.358942 12 16 0 -1.722970 -2.105072 -1.954065 13 8 0 -2.545132 -0.950772 -2.187222 14 6 0 1.163815 -4.724787 -0.624583 15 1 0 2.087294 -4.816890 -1.178558 16 1 0 0.817111 -5.665284 -0.219261 17 6 0 -1.305909 -4.410925 1.013392 18 1 0 -0.887942 -5.404073 1.078356 19 1 0 -2.206181 -4.294536 1.597708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396025 0.000000 3 C 2.475517 1.479236 0.000000 4 C 2.884191 2.508794 1.488909 0.000000 5 C 2.402435 2.750665 2.508635 1.489838 0.000000 6 C 1.411015 2.424239 2.880625 2.508597 1.391898 7 H 1.092290 2.166461 3.450496 3.972601 3.392398 8 H 2.160884 1.091491 2.197626 3.485989 3.838727 9 H 3.399965 3.829522 3.486212 2.203937 1.092712 10 H 2.171591 3.404471 3.964365 3.486217 2.159001 11 O 2.905318 2.842751 2.919040 2.428257 1.925780 12 S 2.740477 2.261041 2.773807 3.051488 2.943922 13 O 3.151755 2.954014 3.926805 4.371348 4.022453 14 C 4.207297 3.773777 2.500339 1.339592 2.463940 15 H 4.857381 4.643049 3.497653 2.134985 2.729302 16 H 4.909834 4.234279 2.791929 2.135791 3.472050 17 C 3.629573 2.457305 1.340306 2.490831 3.766116 18 H 4.542493 3.463990 2.137346 2.778948 4.223705 19 H 3.986514 2.724494 2.133731 3.489018 4.635037 6 7 8 9 10 6 C 0.000000 7 H 2.169254 0.000000 8 H 3.415300 2.499491 0.000000 9 H 2.167234 4.305097 4.911847 0.000000 10 H 1.085468 2.499096 4.308275 2.509557 0.000000 11 O 2.499963 3.766861 3.690027 2.323259 3.164320 12 S 3.063560 3.417438 2.729970 3.650313 3.829254 13 O 3.714229 3.385690 3.063656 4.703629 4.230563 14 C 3.686380 5.289137 4.666092 2.678563 4.545954 15 H 4.054156 5.921563 5.605712 2.492624 4.728137 16 H 4.602762 5.974324 4.960829 3.758814 5.523450 17 C 4.174874 4.472383 2.679552 4.665894 5.248444 18 H 4.870346 5.443868 3.757680 4.962393 5.927310 19 H 4.814755 4.633584 2.499152 5.605061 5.864970 11 12 13 14 15 11 O 0.000000 12 S 1.473822 0.000000 13 O 2.601006 1.436218 0.000000 14 C 3.342239 4.118732 5.517364 0.000000 15 H 3.688089 4.740620 6.117486 1.080826 0.000000 16 H 4.161108 4.704962 6.115895 1.081214 1.803715 17 C 4.109226 3.781097 4.873629 2.980102 4.059960 18 H 4.678916 4.558098 5.765602 2.751570 3.780274 19 H 4.824659 4.200278 5.061752 4.059626 5.139497 16 17 18 19 16 H 0.000000 17 C 2.756821 0.000000 18 H 2.158529 1.079472 0.000000 19 H 3.784260 1.079565 1.799598 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584989 -0.075853 -1.757396 2 6 0 -0.198490 0.997491 -0.952762 3 6 0 1.095992 0.925025 -0.240579 4 6 0 1.513979 -0.438483 0.187184 5 6 0 0.633657 -1.540068 -0.293608 6 6 0 -0.162115 -1.380160 -1.424341 7 1 0 -1.302156 0.067776 -2.568654 8 1 0 -0.599230 1.995171 -1.140895 9 1 0 0.828217 -2.531984 0.121443 10 1 0 -0.592325 -2.240817 -1.926765 11 8 0 -0.704070 -1.016352 0.988903 12 16 0 -1.377157 0.286422 0.840958 13 8 0 -2.744783 0.507995 0.462506 14 6 0 2.621685 -0.698656 0.894152 15 1 0 2.915294 -1.694019 1.196198 16 1 0 3.306250 0.066425 1.233338 17 6 0 1.858961 2.014409 -0.074627 18 1 0 2.823525 2.002429 0.409864 19 1 0 1.573681 2.996906 -0.419267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5535760 0.9389554 0.8663597 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 347.9603172731 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998625 0.050868 -0.001764 -0.012515 Ang= 6.01 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) = 0.722995549251E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0002 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 0.001645605 -0.001135869 -0.000910675 2 6 0.001500498 0.001885884 -0.002588758 3 6 0.001162056 -0.000441799 0.001354199 4 6 0.001839896 0.002934732 0.006147766 5 6 -0.002770299 -0.001299048 -0.005899066 6 6 -0.003613618 -0.000485044 0.001752250 7 1 -0.000431092 -0.000497531 -0.001001742 8 1 0.000413411 0.000207145 0.001061194 9 1 -0.000213455 0.000882325 -0.000322520 10 1 0.000872440 -0.000166997 0.001788934 11 8 0.005716847 -0.002499835 -0.000863426 12 16 -0.005066800 0.004342926 0.000659306 13 8 0.001001167 -0.002442570 0.001264001 14 6 -0.000969961 -0.000150652 -0.001433981 15 1 0.000292377 0.000065751 0.000369293 16 1 -0.000096433 -0.000062132 -0.000236509 17 6 -0.001191324 -0.001078834 -0.001101887 18 1 0.000013277 0.000051993 0.000066561 19 1 -0.000104592 -0.000110445 -0.000104941 ------------------------------------------------------------------- Cartesian Forces: Max 0.006147766 RMS 0.002048080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004634546 RMS 0.000979683 Search for a saddle point. Step number 18 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05465 0.00150 0.00520 0.00961 0.01261 Eigenvalues --- 0.01327 0.01785 0.01996 0.02280 0.02467 Eigenvalues --- 0.02843 0.03001 0.03736 0.04168 0.05811 Eigenvalues --- 0.08451 0.09249 0.09565 0.10186 0.10351 Eigenvalues --- 0.10756 0.10770 0.11315 0.11902 0.13001 Eigenvalues --- 0.14733 0.16508 0.17328 0.18804 0.19096 Eigenvalues --- 0.23981 0.26431 0.26456 0.26547 0.26699 Eigenvalues --- 0.27475 0.27594 0.28092 0.28513 0.35044 Eigenvalues --- 0.37121 0.38868 0.42298 0.44290 0.51179 Eigenvalues --- 0.53981 0.62854 0.66765 0.70137 0.76515 Eigenvalues --- 3.02317 Eigenvectors required to have negative eigenvalues: R13 R9 R15 D36 D23 1 0.63384 0.31761 -0.26266 0.19178 -0.18715 D35 D26 D1 D3 R2 1 0.17692 0.17056 -0.16045 -0.14755 0.14636 RFO step: Lambda0=2.923484487D-04 Lambda=-2.37022627D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10367295 RMS(Int)= 0.00620635 Iteration 2 RMS(Cart)= 0.01027238 RMS(Int)= 0.00099942 Iteration 3 RMS(Cart)= 0.00008443 RMS(Int)= 0.00099810 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00099810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63810 -0.00245 0.00000 -0.02615 -0.02623 2.61188 R2 2.66643 -0.00339 0.00000 0.00183 0.00254 2.66898 R3 2.06413 -0.00064 0.00000 -0.00076 -0.00076 2.06337 R4 2.79535 0.00008 0.00000 -0.01520 -0.01588 2.77947 R5 2.06262 0.00005 0.00000 0.00220 0.00220 2.06482 R6 2.81363 -0.00093 0.00000 -0.00661 -0.00732 2.80631 R7 2.53281 0.00075 0.00000 0.00413 0.00413 2.53694 R8 2.81539 -0.00034 0.00000 0.00125 0.00080 2.81619 R9 4.58874 0.00003 0.00000 0.08867 0.08870 4.67744 R10 2.53146 -0.00010 0.00000 0.00333 0.00333 2.53479 R11 2.63031 0.00025 0.00000 -0.01760 -0.01682 2.61349 R12 2.06493 -0.00004 0.00000 -0.00473 -0.00473 2.06020 R13 3.63920 -0.00199 0.00000 0.06270 0.06304 3.70223 R14 2.05124 -0.00001 0.00000 0.00360 0.00360 2.05484 R15 2.78512 0.00463 0.00000 -0.00038 -0.00038 2.78474 R16 2.71406 -0.00274 0.00000 -0.02181 -0.02181 2.69224 R17 2.04246 0.00005 0.00000 -0.00001 -0.00001 2.04246 R18 2.04320 0.00000 0.00000 -0.00078 -0.00078 2.04242 R19 2.03991 -0.00004 0.00000 -0.00130 -0.00130 2.03861 R20 2.04008 0.00002 0.00000 -0.00119 -0.00119 2.03889 A1 2.08483 0.00037 0.00000 -0.00511 -0.00737 2.07745 A2 2.10454 -0.00043 0.00000 0.00354 0.00458 2.10912 A3 2.08705 0.00002 0.00000 0.00042 0.00158 2.08863 A4 2.07386 0.00039 0.00000 0.04553 0.04132 2.11518 A5 2.09645 -0.00043 0.00000 -0.00826 -0.00780 2.08865 A6 2.03651 -0.00023 0.00000 -0.00628 -0.00588 2.03062 A7 2.01402 -0.00114 0.00000 0.00755 0.00240 2.01642 A8 2.11524 0.00072 0.00000 0.00166 0.00313 2.11838 A9 2.15191 0.00046 0.00000 -0.00501 -0.00353 2.14838 A10 2.00262 0.00060 0.00000 0.01546 0.01189 2.01451 A11 1.62718 -0.00001 0.00000 -0.04557 -0.04655 1.58064 A12 2.16714 -0.00042 0.00000 0.00060 0.00056 2.16770 A13 2.11216 -0.00011 0.00000 -0.01192 -0.01171 2.10045 A14 2.13513 -0.00008 0.00000 -0.00700 -0.00705 2.12808 A15 2.11185 -0.00144 0.00000 -0.03740 -0.03900 2.07285 A16 2.03019 0.00122 0.00000 0.02843 0.02890 2.05910 A17 2.11139 0.00005 0.00000 0.00265 0.00339 2.11478 A18 1.68367 -0.00025 0.00000 0.01765 0.01880 1.70247 A19 1.68866 0.00013 0.00000 -0.01131 -0.01170 1.67695 A20 2.05928 0.00047 0.00000 0.02328 0.02187 2.08115 A21 2.10006 -0.00056 0.00000 -0.01830 -0.01776 2.08230 A22 2.10775 0.00008 0.00000 -0.00112 -0.00047 2.10728 A23 1.74534 -0.00159 0.00000 0.02671 0.02626 1.77161 A24 2.08378 -0.00141 0.00000 0.02150 0.02097 2.10474 A25 2.21143 0.00250 0.00000 0.09486 0.09486 2.30629 A26 2.15433 -0.00001 0.00000 -0.00156 -0.00172 2.15260 A27 2.15517 0.00005 0.00000 0.00219 0.00203 2.15720 A28 1.97360 -0.00004 0.00000 -0.00020 -0.00036 1.97324 A29 2.15941 -0.00002 0.00000 -0.00183 -0.00185 2.15756 A30 2.15286 0.00008 0.00000 0.00085 0.00084 2.15370 A31 1.97089 -0.00006 0.00000 0.00093 0.00092 1.97181 D1 0.52997 0.00076 0.00000 -0.13330 -0.13386 0.39610 D2 -3.03484 -0.00001 0.00000 -0.05311 -0.05298 -3.08782 D3 -2.73686 0.00038 0.00000 -0.14377 -0.14449 -2.88135 D4 -0.01847 -0.00038 0.00000 -0.06359 -0.06361 -0.08209 D5 -0.00121 0.00048 0.00000 0.07973 0.07920 0.07799 D6 2.95000 0.00045 0.00000 0.10231 0.10192 3.05192 D7 -3.01884 0.00088 0.00000 0.08986 0.08948 -2.92937 D8 -0.06763 0.00085 0.00000 0.11244 0.11219 0.04457 D9 -0.56715 -0.00028 0.00000 0.18266 0.18357 -0.38358 D10 2.50845 0.00031 0.00000 0.25136 0.25257 2.76103 D11 2.98333 0.00051 0.00000 0.10624 0.10620 3.08953 D12 -0.22425 0.00110 0.00000 0.17494 0.17521 -0.04905 D13 0.10739 -0.00090 0.00000 -0.17288 -0.17329 -0.06590 D14 -0.76138 0.00011 0.00000 -0.13969 -0.13825 -0.89963 D15 -3.08784 0.00053 0.00000 -0.08537 -0.08515 3.11020 D16 -2.96667 -0.00152 0.00000 -0.24348 -0.24390 3.07262 D17 2.44775 -0.00051 0.00000 -0.21030 -0.20886 2.23889 D18 0.12129 -0.00009 0.00000 -0.15597 -0.15576 -0.03447 D19 -3.10620 -0.00023 0.00000 -0.01093 -0.01084 -3.11704 D20 0.02779 -0.00015 0.00000 -0.02041 -0.02032 0.00747 D21 -0.03594 0.00035 0.00000 0.06383 0.06374 0.02780 D22 3.09806 0.00044 0.00000 0.05435 0.05426 -3.13087 D23 0.40775 0.00116 0.00000 0.11027 0.11014 0.51789 D24 -2.99106 0.00045 0.00000 0.08433 0.08413 -2.90693 D25 -2.68205 -0.00021 0.00000 0.02540 0.02529 -2.65676 D26 0.20231 -0.00092 0.00000 -0.00054 -0.00072 0.20160 D27 -0.11863 0.00116 0.00000 0.05018 0.04852 -0.07011 D28 2.22963 0.00051 0.00000 0.00309 0.00320 2.23283 D29 -3.13857 -0.00044 0.00000 -0.04045 -0.04009 3.10453 D30 0.01891 -0.00056 0.00000 -0.07592 -0.07555 -0.05664 D31 -0.05382 0.00110 0.00000 0.05312 0.05287 -0.00096 D32 3.10366 0.00098 0.00000 0.01765 0.01740 3.12106 D33 1.03830 0.00015 0.00000 0.04269 0.04258 1.08088 D34 -2.08740 0.00003 0.00000 0.00722 0.00711 -2.08029 D35 -0.47845 -0.00123 0.00000 -0.06056 -0.05994 -0.53840 D36 2.85439 -0.00114 0.00000 -0.08130 -0.08108 2.77332 D37 2.93233 -0.00065 0.00000 -0.03680 -0.03653 2.89579 D38 -0.01801 -0.00055 0.00000 -0.05754 -0.05767 -0.07568 D39 1.15398 -0.00065 0.00000 -0.03522 -0.03547 1.11851 D40 -1.79636 -0.00056 0.00000 -0.05596 -0.05660 -1.85296 D41 -0.95583 0.00038 0.00000 0.03543 0.03649 -0.91933 D42 -3.09111 0.00035 0.00000 0.03132 0.03157 -3.05955 D43 2.52097 -0.00078 0.00000 -0.09283 -0.09274 2.42823 D44 1.91330 -0.00020 0.00000 -0.08335 -0.08344 1.82986 Item Value Threshold Converged? Maximum Force 0.004635 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.383964 0.001800 NO RMS Displacement 0.110471 0.001200 NO Predicted change in Energy=-1.640516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467373 -0.928623 0.215012 2 6 0 -1.283042 -2.032497 0.377721 3 6 0 -0.738779 -3.397525 0.315877 4 6 0 0.549968 -3.540582 -0.407998 5 6 0 1.067116 -2.296829 -1.045588 6 6 0 0.757406 -1.076843 -0.472529 7 1 0 -0.812238 0.068545 0.495977 8 1 0 -2.255388 -1.919689 0.863231 9 1 0 1.878859 -2.391444 -1.767171 10 1 0 1.362911 -0.197088 -0.676913 11 8 0 -0.385059 -2.339680 -2.359960 12 16 0 -1.783182 -2.139281 -1.939663 13 8 0 -2.670496 -1.032052 -2.067776 14 6 0 1.216638 -4.697102 -0.539286 15 1 0 2.137247 -4.791920 -1.097553 16 1 0 0.899721 -5.625050 -0.084740 17 6 0 -1.381617 -4.432490 0.879698 18 1 0 -1.005261 -5.443485 0.875172 19 1 0 -2.322724 -4.335742 1.398408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382146 0.000000 3 C 2.485822 1.470833 0.000000 4 C 2.871490 2.500321 1.485036 0.000000 5 C 2.411588 2.760240 2.515229 1.490263 0.000000 6 C 1.412361 2.408242 2.871536 2.473298 1.382998 7 H 1.091886 2.156389 3.471522 3.962142 3.391664 8 H 2.144620 1.092658 2.187167 3.480423 3.850307 9 H 3.402014 3.837581 3.493325 2.221220 1.090211 10 H 2.163473 3.388517 3.955443 3.451397 2.152284 11 O 2.937403 2.897521 2.899010 2.475196 1.959138 12 S 2.799941 2.373143 2.785931 3.123016 2.991386 13 O 3.174203 2.984354 3.874118 4.406696 4.076061 14 C 4.195985 3.766885 2.498772 1.341352 2.457643 15 H 4.840654 4.635648 3.494803 2.135600 2.715393 16 H 4.900533 4.229038 2.794109 2.138184 3.468185 17 C 3.681675 2.453908 1.342493 2.486902 3.776780 18 H 4.594466 3.458246 2.137704 2.772419 4.229127 19 H 4.056010 2.725377 2.135651 3.485361 4.649871 6 7 8 9 10 6 C 0.000000 7 H 2.171105 0.000000 8 H 3.401701 2.484075 0.000000 9 H 2.159151 4.291315 4.922760 0.000000 10 H 1.087372 2.485459 4.293191 2.504010 0.000000 11 O 2.542121 3.760106 3.750131 2.340813 3.237089 12 S 3.120231 3.427764 2.850862 3.674763 3.906988 13 O 3.781180 3.352202 3.090472 4.757619 4.347417 14 C 3.649880 5.281997 4.662193 2.694865 4.504494 15 H 4.012034 5.904482 5.602645 2.505481 4.678570 16 H 4.566927 5.973697 4.958131 3.774320 5.479780 17 C 4.202892 4.553103 2.660436 4.669313 5.281487 18 H 4.898047 5.528429 3.738998 4.961359 5.961702 19 H 4.858809 4.742752 2.475533 5.608430 5.917713 11 12 13 14 15 11 O 0.000000 12 S 1.473620 0.000000 13 O 2.649242 1.424674 0.000000 14 C 3.381970 4.183589 5.556859 0.000000 15 H 3.737536 4.807848 6.179994 1.080821 0.000000 16 H 4.197730 4.773813 6.146097 1.080804 1.803155 17 C 3.983511 3.656345 4.681003 2.972282 4.052297 18 H 4.525962 4.409787 5.558299 2.737629 3.767166 19 H 4.675910 4.032154 4.801015 4.051212 5.131205 16 17 18 19 16 H 0.000000 17 C 2.748971 0.000000 18 H 2.140876 1.078784 0.000000 19 H 3.774413 1.078936 1.799050 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569577 -0.436557 -1.737859 2 6 0 -0.203498 0.776109 -1.184908 3 6 0 1.033148 0.913319 -0.400543 4 6 0 1.566675 -0.345661 0.178809 5 6 0 0.727623 -1.557368 -0.041743 6 6 0 -0.053835 -1.627474 -1.180642 7 1 0 -1.341538 -0.490309 -2.508186 8 1 0 -0.635398 1.700860 -1.575034 9 1 0 0.953046 -2.449033 0.543645 10 1 0 -0.403313 -2.586014 -1.556734 11 8 0 -0.643948 -0.855756 1.168527 12 16 0 -1.410500 0.351777 0.813816 13 8 0 -2.747363 0.535434 0.356908 14 6 0 2.699313 -0.426432 0.892834 15 1 0 3.057677 -1.344638 1.336283 16 1 0 3.356054 0.413552 1.069624 17 6 0 1.622900 2.107009 -0.228538 18 1 0 2.541044 2.246023 0.320517 19 1 0 1.234418 3.026038 -0.639111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5249232 0.9407408 0.8635778 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 347.3562957529 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996668 0.076842 0.000074 -0.027352 Ang= 9.36 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) = 0.725703313032E-02 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 1.0002 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 -0.003394393 -0.004420173 0.001555939 2 6 -0.003732751 0.003853598 0.002709486 3 6 0.000372423 -0.002986448 0.001099338 4 6 0.001034363 -0.001920715 -0.006780415 5 6 0.001530136 -0.001403814 0.008163271 6 6 0.004972221 0.006267947 -0.005387079 7 1 0.000853761 -0.000443264 0.001014777 8 1 -0.000471589 -0.000083730 -0.001326069 9 1 -0.000410140 -0.000943213 -0.000287729 10 1 -0.000221822 0.000067197 -0.000802628 11 8 -0.012191970 0.002348653 -0.001609517 12 16 0.010438543 -0.002069642 0.001738669 13 8 0.000993033 0.000496589 -0.002205384 14 6 0.000423884 0.001412750 0.001922389 15 1 -0.000102979 -0.000040519 -0.000012256 16 1 -0.000208723 -0.000019213 -0.000182779 17 6 0.000267710 0.000141319 0.000362939 18 1 -0.000204850 -0.000297210 -0.000310231 19 1 0.000053142 0.000039888 0.000337278 ------------------------------------------------------------------- Cartesian Forces: Max 0.012191970 RMS 0.003206392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011192941 RMS 0.001723819 Search for a saddle point. Step number 19 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05378 0.00429 0.00802 0.01056 0.01257 Eigenvalues --- 0.01428 0.01795 0.01995 0.02177 0.02512 Eigenvalues --- 0.02843 0.03145 0.03755 0.04181 0.05827 Eigenvalues --- 0.08452 0.09262 0.09593 0.10273 0.10459 Eigenvalues --- 0.10750 0.10889 0.11350 0.11966 0.13186 Eigenvalues --- 0.14801 0.17007 0.17326 0.18819 0.19248 Eigenvalues --- 0.23944 0.26432 0.26459 0.26549 0.26732 Eigenvalues --- 0.27481 0.27594 0.28075 0.28571 0.35200 Eigenvalues --- 0.37252 0.39261 0.42520 0.44414 0.51232 Eigenvalues --- 0.54022 0.63047 0.66788 0.70226 0.76503 Eigenvalues --- 3.02082 Eigenvectors required to have negative eigenvalues: R13 R9 R15 D1 D3 1 -0.63134 -0.31707 0.26066 0.20153 0.19144 D23 D9 D36 D35 D26 1 0.17144 -0.16831 -0.16620 -0.15867 -0.15336 RFO step: Lambda0=6.328416067D-04 Lambda=-1.84139934D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03698476 RMS(Int)= 0.00092584 Iteration 2 RMS(Cart)= 0.00120227 RMS(Int)= 0.00024699 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00024699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61188 0.00012 0.00000 0.01376 0.01357 2.62545 R2 2.66898 0.00531 0.00000 -0.00223 -0.00220 2.66678 R3 2.06337 -0.00041 0.00000 -0.00060 -0.00060 2.06276 R4 2.77947 0.00302 0.00000 0.01465 0.01450 2.79397 R5 2.06482 -0.00018 0.00000 -0.00224 -0.00224 2.06259 R6 2.80631 0.00233 0.00000 0.00779 0.00776 2.81407 R7 2.53694 0.00020 0.00000 -0.00270 -0.00270 2.53424 R8 2.81619 -0.00046 0.00000 -0.00203 -0.00202 2.81417 R9 4.67744 0.00027 0.00000 -0.03989 -0.03985 4.63759 R10 2.53479 -0.00128 0.00000 -0.00291 -0.00291 2.53188 R11 2.61349 0.00147 0.00000 0.01397 0.01419 2.62767 R12 2.06020 -0.00003 0.00000 0.00310 0.00310 2.06330 R13 3.70223 0.00188 0.00000 -0.04702 -0.04697 3.65526 R14 2.05484 0.00008 0.00000 -0.00350 -0.00350 2.05134 R15 2.78474 -0.01119 0.00000 0.00219 0.00219 2.78692 R16 2.69224 -0.00003 0.00000 0.00973 0.00973 2.70197 R17 2.04246 -0.00008 0.00000 -0.00015 -0.00015 2.04231 R18 2.04242 0.00000 0.00000 0.00052 0.00052 2.04294 R19 2.03861 0.00021 0.00000 0.00108 0.00108 2.03969 R20 2.03889 0.00012 0.00000 0.00084 0.00084 2.03973 A1 2.07745 0.00267 0.00000 0.01327 0.01235 2.08981 A2 2.10912 -0.00118 0.00000 -0.00892 -0.00848 2.10064 A3 2.08863 -0.00146 0.00000 -0.00504 -0.00462 2.08401 A4 2.11518 -0.00158 0.00000 -0.02254 -0.02360 2.09158 A5 2.08865 0.00102 0.00000 0.00413 0.00418 2.09283 A6 2.03062 0.00078 0.00000 0.00340 0.00318 2.03380 A7 2.01642 0.00029 0.00000 -0.00373 -0.00431 2.01212 A8 2.11838 -0.00017 0.00000 0.00152 0.00180 2.12018 A9 2.14838 -0.00012 0.00000 0.00222 0.00250 2.15088 A10 2.01451 0.00027 0.00000 -0.00375 -0.00403 2.01048 A11 1.58064 0.00035 0.00000 0.00966 0.00967 1.59031 A12 2.16770 -0.00108 0.00000 -0.00399 -0.00412 2.16358 A13 2.10045 0.00084 0.00000 0.00863 0.00866 2.10912 A14 2.12808 0.00044 0.00000 0.01662 0.01657 2.14466 A15 2.07285 0.00231 0.00000 0.01896 0.01874 2.09158 A16 2.05910 -0.00207 0.00000 -0.01452 -0.01446 2.04464 A17 2.11478 0.00003 0.00000 -0.00503 -0.00488 2.10990 A18 1.70247 -0.00011 0.00000 -0.00152 -0.00141 1.70106 A19 1.67695 -0.00041 0.00000 0.00415 0.00412 1.68107 A20 2.08115 -0.00322 0.00000 -0.01991 -0.02044 2.06071 A21 2.08230 0.00190 0.00000 0.01167 0.01186 2.09416 A22 2.10728 0.00142 0.00000 0.01039 0.01063 2.11791 A23 1.77161 -0.00001 0.00000 -0.00601 -0.00601 1.76560 A24 2.10474 -0.00164 0.00000 -0.01329 -0.01344 2.09130 A25 2.30629 -0.00538 0.00000 -0.06705 -0.06705 2.23924 A26 2.15260 0.00010 0.00000 0.00188 0.00186 2.15446 A27 2.15720 -0.00014 0.00000 -0.00133 -0.00135 2.15585 A28 1.97324 0.00004 0.00000 -0.00037 -0.00038 1.97286 A29 2.15756 0.00012 0.00000 0.00132 0.00132 2.15888 A30 2.15370 -0.00003 0.00000 -0.00013 -0.00013 2.15357 A31 1.97181 -0.00008 0.00000 -0.00120 -0.00120 1.97061 D1 0.39610 -0.00037 0.00000 0.08955 0.08978 0.48588 D2 -3.08782 0.00053 0.00000 0.03924 0.03970 -3.04812 D3 -2.88135 -0.00019 0.00000 0.08328 0.08319 -2.79816 D4 -0.08209 0.00071 0.00000 0.03296 0.03312 -0.04897 D5 0.07799 -0.00124 0.00000 -0.06912 -0.06932 0.00867 D6 3.05192 -0.00037 0.00000 -0.05378 -0.05409 2.99784 D7 -2.92937 -0.00144 0.00000 -0.06259 -0.06247 -2.99184 D8 0.04457 -0.00057 0.00000 -0.04725 -0.04724 -0.00268 D9 -0.38358 0.00034 0.00000 -0.07537 -0.07466 -0.45824 D10 2.76103 0.00048 0.00000 -0.08265 -0.08204 2.67899 D11 3.08953 -0.00060 0.00000 -0.02699 -0.02664 3.06289 D12 -0.04905 -0.00046 0.00000 -0.03428 -0.03402 -0.08307 D13 -0.06590 0.00106 0.00000 0.04307 0.04322 -0.02268 D14 -0.89963 0.00026 0.00000 0.04177 0.04191 -0.85771 D15 3.11020 -0.00002 0.00000 0.01309 0.01320 3.12340 D16 3.07262 0.00091 0.00000 0.05049 0.05074 3.12336 D17 2.23889 0.00011 0.00000 0.04919 0.04944 2.28833 D18 -0.03447 -0.00017 0.00000 0.02051 0.02073 -0.01374 D19 -3.11704 -0.00043 0.00000 -0.00568 -0.00561 -3.12266 D20 0.00747 -0.00035 0.00000 -0.00640 -0.00633 0.00114 D21 0.02780 -0.00028 0.00000 -0.01352 -0.01358 0.01422 D22 -3.13087 -0.00020 0.00000 -0.01424 -0.01430 3.13801 D23 0.51789 -0.00086 0.00000 -0.01404 -0.01425 0.50365 D24 -2.90693 0.00014 0.00000 -0.01718 -0.01744 -2.92437 D25 -2.65676 0.00013 0.00000 0.01443 0.01448 -2.64228 D26 0.20160 0.00113 0.00000 0.01129 0.01129 0.21289 D27 -0.07011 0.00261 0.00000 0.00810 0.00778 -0.06233 D28 2.23283 0.00174 0.00000 0.02057 0.02064 2.25347 D29 3.10453 0.00030 0.00000 0.01483 0.01498 3.11951 D30 -0.05664 0.00049 0.00000 0.02707 0.02722 -0.02942 D31 -0.00096 -0.00081 0.00000 -0.01630 -0.01640 -0.01736 D32 3.12106 -0.00062 0.00000 -0.00406 -0.00416 3.11690 D33 1.08088 0.00039 0.00000 -0.01399 -0.01404 1.06684 D34 -2.08029 0.00058 0.00000 -0.00175 -0.00180 -2.08209 D35 -0.53840 0.00144 0.00000 0.02793 0.02772 -0.51068 D36 2.77332 0.00052 0.00000 0.01230 0.01220 2.78552 D37 2.89579 0.00074 0.00000 0.03259 0.03243 2.92822 D38 -0.07568 -0.00018 0.00000 0.01696 0.01692 -0.05876 D39 1.11851 0.00130 0.00000 0.02992 0.02968 1.14819 D40 -1.85296 0.00038 0.00000 0.01429 0.01417 -1.83879 D41 -0.91933 0.00032 0.00000 -0.00152 -0.00134 -0.92068 D42 -3.05955 0.00041 0.00000 0.00305 0.00306 -3.05648 D43 2.42823 0.00176 0.00000 0.02536 0.02536 2.45358 D44 1.82986 0.00114 0.00000 0.01568 0.01568 1.84554 Item Value Threshold Converged? Maximum Force 0.011193 0.000450 NO RMS Force 0.001724 0.000300 NO Maximum Displacement 0.149578 0.001800 NO RMS Displacement 0.037026 0.001200 NO Predicted change in Energy=-6.586039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473579 -0.944591 0.221570 2 6 0 -1.314554 -2.044278 0.338544 3 6 0 -0.748527 -3.409799 0.307882 4 6 0 0.538142 -3.548606 -0.428840 5 6 0 1.049929 -2.296709 -1.052156 6 6 0 0.742428 -1.065255 -0.484293 7 1 0 -0.804575 0.040909 0.554362 8 1 0 -2.294057 -1.932986 0.807053 9 1 0 1.868408 -2.395111 -1.768079 10 1 0 1.338034 -0.182248 -0.693844 11 8 0 -0.378799 -2.336184 -2.355466 12 16 0 -1.772586 -2.124407 -1.922479 13 8 0 -2.591342 -0.966679 -2.106030 14 6 0 1.211990 -4.700495 -0.547934 15 1 0 2.135339 -4.795865 -1.101407 16 1 0 0.892270 -5.628743 -0.095315 17 6 0 -1.364007 -4.436686 0.912148 18 1 0 -0.974859 -5.443347 0.926716 19 1 0 -2.294945 -4.338296 1.449486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389329 0.000000 3 C 2.481995 1.478504 0.000000 4 C 2.868364 2.506863 1.489142 0.000000 5 C 2.402432 2.754732 2.514581 1.489193 0.000000 6 C 1.411197 2.422132 2.889182 2.492357 1.390505 7 H 1.091567 2.157467 3.459954 3.956538 3.388886 8 H 2.152639 1.091473 2.195180 3.486978 3.843332 9 H 3.398178 3.833039 3.491068 2.212175 1.091850 10 H 2.168200 3.401353 3.971684 3.470219 2.163871 11 O 2.930296 2.866799 2.895302 2.454106 1.934281 12 S 2.770620 2.308341 2.770458 3.098187 2.958672 13 O 3.146924 2.960971 3.897663 4.390101 4.017274 14 C 4.188089 3.771571 2.498388 1.339814 2.461440 15 H 4.836221 4.641815 3.496278 2.135191 2.725128 16 H 4.889503 4.231630 2.788995 2.136261 3.470281 17 C 3.669399 2.460708 1.341063 2.491005 3.776914 18 H 4.581193 3.466268 2.137639 2.777904 4.232852 19 H 4.042572 2.730911 2.134661 3.489714 4.649137 6 7 8 9 10 6 C 0.000000 7 H 2.166939 0.000000 8 H 3.411858 2.485693 0.000000 9 H 2.164360 4.297996 4.916399 0.000000 10 H 1.085522 2.489697 4.302308 2.516355 0.000000 11 O 2.524619 3.781396 3.719182 2.323453 3.216822 12 S 3.084717 3.429341 2.785484 3.654306 3.867490 13 O 3.708608 3.359383 3.083534 4.695104 4.248481 14 C 3.665993 5.269013 4.667704 2.689690 4.522359 15 H 4.029700 5.897377 5.608730 2.505858 4.699709 16 H 4.582486 5.953681 4.962416 3.769265 5.497385 17 C 4.213510 4.526570 2.672930 4.669063 5.289657 18 H 4.909961 5.499520 3.751965 4.963651 5.971168 19 H 4.865998 4.711675 2.489626 5.609118 5.921582 11 12 13 14 15 11 O 0.000000 12 S 1.474777 0.000000 13 O 2.614022 1.429821 0.000000 14 C 3.374574 4.175320 5.552871 0.000000 15 H 3.734111 4.804448 6.165505 1.080742 0.000000 16 H 4.191043 4.766587 6.157383 1.081077 1.803088 17 C 4.007499 3.680854 4.759906 2.972741 4.053250 18 H 4.558780 4.446307 5.643681 2.740206 3.769065 19 H 4.707200 4.067470 4.908905 4.052094 5.132626 16 17 18 19 16 H 0.000000 17 C 2.743495 0.000000 18 H 2.136607 1.079358 0.000000 19 H 3.769616 1.079380 1.799182 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581840 -0.322206 -1.744106 2 6 0 -0.209907 0.854276 -1.105521 3 6 0 1.061906 0.912928 -0.353839 4 6 0 1.549092 -0.391228 0.174716 5 6 0 0.667489 -1.558131 -0.106014 6 6 0 -0.133080 -1.562735 -1.242928 7 1 0 -1.322098 -0.304337 -2.546114 8 1 0 -0.624906 1.807927 -1.436640 9 1 0 0.877188 -2.482686 0.435614 10 1 0 -0.525806 -2.487779 -1.653315 11 8 0 -0.656951 -0.882357 1.131172 12 16 0 -1.387063 0.360058 0.817625 13 8 0 -2.742894 0.506753 0.387984 14 6 0 2.689529 -0.541471 0.861688 15 1 0 3.025358 -1.488960 1.258534 16 1 0 3.371956 0.270510 1.070752 17 6 0 1.717733 2.069143 -0.176335 18 1 0 2.655977 2.150519 0.351008 19 1 0 1.368563 3.015261 -0.561047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5452913 0.9430448 0.8647978 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 347.7949528659 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999663 -0.022344 -0.002578 0.012932 Ang= -2.97 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) = 0.655857707301E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0002 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 -0.000464873 -0.000533627 -0.001345868 2 6 0.000582299 -0.001007088 -0.000325818 3 6 0.000241888 0.000294112 -0.000670351 4 6 -0.001143858 0.000625847 -0.000166817 5 6 -0.000360679 0.000551022 0.000332362 6 6 -0.000436004 -0.000356723 0.000713506 7 1 0.000047789 0.000135860 0.000213284 8 1 0.000004409 -0.000006604 -0.000108148 9 1 -0.000493656 -0.000094567 -0.000442452 10 1 0.000183295 -0.000363003 -0.000324529 11 8 -0.000439321 -0.000496982 -0.000248929 12 16 0.002588157 0.000954447 0.002459762 13 8 -0.000603500 0.000154967 -0.000707314 14 6 0.000579716 0.000341496 0.000481618 15 1 0.000103214 0.000024938 0.000023641 16 1 -0.000145023 -0.000108135 -0.000150344 17 6 -0.000162990 -0.000110682 0.000393979 18 1 -0.000150950 -0.000009212 -0.000184335 19 1 0.000070086 0.000003934 0.000056752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002588157 RMS 0.000653237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002241605 RMS 0.000575062 Search for a saddle point. Step number 20 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05214 0.00433 0.00716 0.01036 0.01237 Eigenvalues --- 0.01478 0.01784 0.01981 0.02141 0.02504 Eigenvalues --- 0.02838 0.03292 0.03767 0.04185 0.05776 Eigenvalues --- 0.08451 0.09255 0.09588 0.10220 0.10380 Eigenvalues --- 0.10744 0.10805 0.11291 0.11992 0.13123 Eigenvalues --- 0.14818 0.16844 0.17284 0.18800 0.19223 Eigenvalues --- 0.23862 0.26431 0.26456 0.26547 0.26731 Eigenvalues --- 0.27479 0.27592 0.28079 0.28555 0.35179 Eigenvalues --- 0.37151 0.38929 0.42458 0.44329 0.51241 Eigenvalues --- 0.54012 0.62918 0.66785 0.70183 0.76542 Eigenvalues --- 3.02085 Eigenvectors required to have negative eigenvalues: R13 R9 R15 D1 D3 1 -0.62889 -0.32352 0.25557 0.20319 0.19597 D23 D9 D36 D35 D10 1 0.17130 -0.16924 -0.16528 -0.15579 -0.15229 RFO step: Lambda0=2.171999159D-06 Lambda=-1.34370888D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01262379 RMS(Int)= 0.00008921 Iteration 2 RMS(Cart)= 0.00014260 RMS(Int)= 0.00002764 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62545 -0.00035 0.00000 0.00255 0.00254 2.62799 R2 2.66678 -0.00045 0.00000 -0.00153 -0.00152 2.66525 R3 2.06276 0.00017 0.00000 0.00090 0.00090 2.06366 R4 2.79397 -0.00118 0.00000 0.00012 0.00009 2.79406 R5 2.06259 -0.00005 0.00000 0.00090 0.00090 2.06349 R6 2.81407 -0.00079 0.00000 -0.00183 -0.00183 2.81224 R7 2.53424 0.00032 0.00000 0.00024 0.00024 2.53448 R8 2.81417 -0.00023 0.00000 -0.00271 -0.00267 2.81149 R9 4.63759 -0.00060 0.00000 -0.00991 -0.00991 4.62767 R10 2.53188 0.00002 0.00000 0.00060 0.00060 2.53248 R11 2.62767 -0.00099 0.00000 -0.00081 -0.00079 2.62688 R12 2.06330 -0.00007 0.00000 0.00004 0.00004 2.06333 R13 3.65526 -0.00133 0.00000 0.01468 0.01468 3.66994 R14 2.05134 -0.00013 0.00000 0.00017 0.00017 2.05151 R15 2.78692 -0.00120 0.00000 -0.00345 -0.00345 2.78347 R16 2.70197 0.00056 0.00000 0.00512 0.00512 2.70709 R17 2.04231 0.00007 0.00000 0.00015 0.00015 2.04245 R18 2.04294 0.00007 0.00000 0.00019 0.00019 2.04313 R19 2.03969 -0.00005 0.00000 -0.00023 -0.00023 2.03946 R20 2.03973 -0.00003 0.00000 -0.00012 -0.00012 2.03961 A1 2.08981 0.00004 0.00000 -0.00336 -0.00336 2.08645 A2 2.10064 0.00001 0.00000 0.00247 0.00246 2.10309 A3 2.08401 -0.00004 0.00000 0.00154 0.00153 2.08554 A4 2.09158 0.00028 0.00000 0.00012 0.00010 2.09168 A5 2.09283 -0.00009 0.00000 0.00056 0.00056 2.09340 A6 2.03380 -0.00013 0.00000 -0.00032 -0.00031 2.03349 A7 2.01212 -0.00021 0.00000 -0.00142 -0.00145 2.01067 A8 2.12018 -0.00014 0.00000 -0.00081 -0.00082 2.11937 A9 2.15088 0.00035 0.00000 0.00219 0.00219 2.15306 A10 2.01048 0.00007 0.00000 0.00024 0.00024 2.01072 A11 1.59031 -0.00071 0.00000 -0.00077 -0.00075 1.58956 A12 2.16358 -0.00028 0.00000 0.00179 0.00177 2.16535 A13 2.10912 0.00021 0.00000 -0.00200 -0.00201 2.10710 A14 2.14466 0.00107 0.00000 -0.00010 -0.00010 2.14456 A15 2.09158 0.00018 0.00000 0.00291 0.00287 2.09446 A16 2.04464 -0.00025 0.00000 0.00028 0.00018 2.04482 A17 2.10990 0.00020 0.00000 0.00220 0.00213 2.11203 A18 1.70106 -0.00129 0.00000 0.00054 0.00055 1.70161 A19 1.68107 0.00061 0.00000 -0.01040 -0.01040 1.67068 A20 2.06071 -0.00033 0.00000 0.00093 0.00093 2.06164 A21 2.09416 0.00062 0.00000 0.00808 0.00801 2.10217 A22 2.11791 -0.00034 0.00000 -0.01102 -0.01105 2.10685 A23 1.76560 -0.00146 0.00000 0.00338 0.00346 1.76905 A24 2.09130 -0.00195 0.00000 -0.00896 -0.00899 2.08231 A25 2.23924 0.00013 0.00000 -0.00633 -0.00633 2.23291 A26 2.15446 -0.00001 0.00000 -0.00003 -0.00004 2.15442 A27 2.15585 0.00000 0.00000 -0.00033 -0.00033 2.15551 A28 1.97286 0.00002 0.00000 0.00039 0.00039 1.97324 A29 2.15888 0.00003 0.00000 0.00015 0.00015 2.15903 A30 2.15357 0.00000 0.00000 0.00004 0.00004 2.15361 A31 1.97061 -0.00002 0.00000 -0.00016 -0.00016 1.97045 D1 0.48588 -0.00012 0.00000 0.00784 0.00783 0.49371 D2 -3.04812 0.00003 0.00000 0.00881 0.00881 -3.03931 D3 -2.79816 0.00002 0.00000 0.01315 0.01313 -2.78502 D4 -0.04897 0.00017 0.00000 0.01412 0.01411 -0.03486 D5 0.00867 0.00026 0.00000 -0.00478 -0.00476 0.00391 D6 2.99784 -0.00013 0.00000 -0.02038 -0.02047 2.97737 D7 -2.99184 0.00012 0.00000 -0.01013 -0.01009 -3.00193 D8 -0.00268 -0.00027 0.00000 -0.02573 -0.02580 -0.02847 D9 -0.45824 0.00002 0.00000 -0.01186 -0.01186 -0.47010 D10 2.67899 0.00025 0.00000 -0.02145 -0.02144 2.65754 D11 3.06289 -0.00012 0.00000 -0.01298 -0.01299 3.04989 D12 -0.08307 0.00011 0.00000 -0.02258 -0.02258 -0.10565 D13 -0.02268 0.00010 0.00000 0.01179 0.01179 -0.01089 D14 -0.85771 0.00092 0.00000 0.00296 0.00294 -0.85477 D15 3.12340 0.00030 0.00000 0.00267 0.00265 3.12605 D16 3.12336 -0.00013 0.00000 0.02158 0.02159 -3.13823 D17 2.28833 0.00069 0.00000 0.01275 0.01274 2.30107 D18 -0.01374 0.00007 0.00000 0.01246 0.01245 -0.00129 D19 -3.12266 -0.00032 0.00000 -0.00146 -0.00146 -3.12412 D20 0.00114 -0.00019 0.00000 0.00129 0.00129 0.00243 D21 0.01422 -0.00007 0.00000 -0.01184 -0.01185 0.00236 D22 3.13801 0.00005 0.00000 -0.00909 -0.00910 3.12891 D23 0.50365 0.00004 0.00000 -0.00919 -0.00920 0.49445 D24 -2.92437 0.00057 0.00000 0.01148 0.01145 -2.91292 D25 -2.64228 -0.00015 0.00000 -0.00036 -0.00038 -2.64266 D26 0.21289 0.00037 0.00000 0.02030 0.02028 0.23316 D27 -0.06233 0.00224 0.00000 0.01895 0.01897 -0.04336 D28 2.25347 0.00189 0.00000 0.02061 0.02061 2.27408 D29 3.11951 -0.00012 0.00000 0.00850 0.00850 3.12801 D30 -0.02942 -0.00004 0.00000 0.01357 0.01358 -0.01585 D31 -0.01736 0.00009 0.00000 -0.00113 -0.00113 -0.01848 D32 3.11690 0.00017 0.00000 0.00395 0.00395 3.12084 D33 1.06684 0.00016 0.00000 0.00791 0.00791 1.07475 D34 -2.08209 0.00024 0.00000 0.01298 0.01298 -2.06911 D35 -0.51068 -0.00008 0.00000 0.00536 0.00537 -0.50531 D36 2.78552 0.00023 0.00000 0.01941 0.01937 2.80489 D37 2.92822 -0.00055 0.00000 -0.01578 -0.01578 2.91244 D38 -0.05876 -0.00024 0.00000 -0.00172 -0.00178 -0.06054 D39 1.14819 -0.00050 0.00000 -0.00428 -0.00426 1.14393 D40 -1.83879 -0.00019 0.00000 0.00978 0.00973 -1.82906 D41 -0.92068 0.00022 0.00000 0.02121 0.02117 -0.89951 D42 -3.05648 0.00015 0.00000 0.02117 0.02117 -3.03531 D43 2.45358 0.00076 0.00000 -0.00425 -0.00433 2.44926 D44 1.84554 0.00084 0.00000 -0.01217 -0.01209 1.83345 Item Value Threshold Converged? Maximum Force 0.002242 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.057693 0.001800 NO RMS Displacement 0.012644 0.001200 NO Predicted change in Energy=-6.664466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479912 -0.947383 0.220283 2 6 0 -1.320317 -2.050144 0.328033 3 6 0 -0.750827 -3.414409 0.303891 4 6 0 0.535519 -3.551210 -0.431808 5 6 0 1.050401 -2.297884 -1.046262 6 6 0 0.738173 -1.067114 -0.480528 7 1 0 -0.810289 0.036509 0.559940 8 1 0 -2.306187 -1.941522 0.784784 9 1 0 1.862090 -2.394581 -1.770134 10 1 0 1.332206 -0.186741 -0.705530 11 8 0 -0.383293 -2.345962 -2.355366 12 16 0 -1.769351 -2.111332 -1.915622 13 8 0 -2.566386 -0.936149 -2.104912 14 6 0 1.214017 -4.700816 -0.550147 15 1 0 2.141675 -4.791282 -1.097354 16 1 0 0.891330 -5.632587 -0.106725 17 6 0 -1.359165 -4.437269 0.922337 18 1 0 -0.968677 -5.443207 0.941423 19 1 0 -2.286300 -4.336292 1.465614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390673 0.000000 3 C 2.483265 1.478554 0.000000 4 C 2.869885 2.504932 1.488171 0.000000 5 C 2.402051 2.751430 2.512761 1.487779 0.000000 6 C 1.410392 2.420228 2.888292 2.492825 1.390084 7 H 1.092043 2.160562 3.460915 3.958092 3.389903 8 H 2.154589 1.091952 2.195404 3.485180 3.840105 9 H 3.397222 3.827357 3.488405 2.211041 1.091870 10 H 2.172436 3.402411 3.971876 3.468326 2.156950 11 O 2.932461 2.857648 2.889344 2.448860 1.942046 12 S 2.753093 2.288966 2.767967 3.096349 2.956618 13 O 3.124105 2.951761 3.903890 4.388580 4.007020 14 C 4.189417 3.770956 2.498967 1.340133 2.459061 15 H 4.835747 4.640147 3.496547 2.135525 2.722228 16 H 4.892686 4.232529 2.790269 2.136448 3.468181 17 C 3.666779 2.460299 1.341190 2.491713 3.776024 18 H 4.579450 3.465945 2.137738 2.779931 4.233276 19 H 4.037151 2.730144 2.134747 3.489874 4.647387 6 7 8 9 10 6 C 0.000000 7 H 2.167554 0.000000 8 H 3.410826 2.490155 0.000000 9 H 2.165281 4.298959 4.909929 0.000000 10 H 1.085614 2.498307 4.305601 2.507731 0.000000 11 O 2.531434 3.789129 3.704273 2.320906 3.213585 12 S 3.072062 3.414883 2.758482 3.645375 3.845520 13 O 3.684547 3.336372 3.070639 4.674451 4.209382 14 C 3.665387 5.269948 4.667716 2.688324 4.518294 15 H 4.027371 5.896463 5.607767 2.504991 4.691542 16 H 4.583309 5.956391 4.964158 3.767491 5.496378 17 C 4.210083 4.521867 2.672924 4.668882 5.287761 18 H 4.907694 5.495261 3.751701 4.965874 5.969668 19 H 4.860291 4.703216 2.489748 5.607981 5.918295 11 12 13 14 15 11 O 0.000000 12 S 1.472951 0.000000 13 O 2.610785 1.432533 0.000000 14 C 3.369800 4.179765 5.557109 0.000000 15 H 3.733316 4.811219 6.167906 1.080819 0.000000 16 H 4.181263 4.769756 6.164827 1.081179 1.803469 17 C 4.008644 3.692188 4.783248 2.976395 4.057136 18 H 4.561186 4.461522 5.669780 2.745920 3.775699 19 H 4.709856 4.080495 4.938429 4.055661 5.136418 16 17 18 19 16 H 0.000000 17 C 2.748178 0.000000 18 H 2.143386 1.079238 0.000000 19 H 3.774913 1.079318 1.798935 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593612 -0.283384 -1.739859 2 6 0 -0.212064 0.877312 -1.075648 3 6 0 1.067486 0.914867 -0.335740 4 6 0 1.547043 -0.400767 0.168034 5 6 0 0.660627 -1.556596 -0.134971 6 6 0 -0.148350 -1.534640 -1.265197 7 1 0 -1.333065 -0.245014 -2.542539 8 1 0 -0.628717 1.840306 -1.377975 9 1 0 0.858183 -2.489205 0.397373 10 1 0 -0.555018 -2.454477 -1.673948 11 8 0 -0.652284 -0.886302 1.129352 12 16 0 -1.384619 0.353461 0.819097 13 8 0 -2.744641 0.489066 0.390029 14 6 0 2.690890 -0.573909 0.844489 15 1 0 3.023629 -1.532630 1.216389 16 1 0 3.376791 0.230078 1.072725 17 6 0 1.739205 2.062037 -0.158013 18 1 0 2.682647 2.129232 0.361753 19 1 0 1.397497 3.014711 -0.532946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5551068 0.9426355 0.8644570 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 347.9438201541 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007933 -0.001262 0.002316 Ang= -0.96 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) = 0.652654399852E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0002 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 0.000141046 -0.000482314 -0.000380493 2 6 -0.000248141 -0.000096491 -0.000391933 3 6 0.000136178 0.000006082 0.000174849 4 6 0.000081591 -0.000164403 0.000654978 5 6 -0.001088248 0.000060107 -0.001351068 6 6 0.000004847 -0.000283196 -0.000498641 7 1 -0.000114226 -0.000162581 -0.000178014 8 1 0.000302490 0.000081506 0.000511708 9 1 -0.000006215 0.000006575 0.000033519 10 1 -0.000014147 0.000244932 0.000728346 11 8 0.001535330 -0.000209337 -0.000222797 12 16 -0.000805132 0.001985460 0.001174448 13 8 0.000226221 -0.001156337 -0.000318469 14 6 -0.000007543 0.000174595 0.000276110 15 1 0.000039963 0.000017402 0.000049928 16 1 -0.000022059 -0.000025925 -0.000067171 17 6 -0.000132406 0.000037816 -0.000111989 18 1 -0.000022633 -0.000039889 -0.000101204 19 1 -0.000006917 0.000005998 0.000017893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985460 RMS 0.000522644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001043449 RMS 0.000302861 Search for a saddle point. Step number 21 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05052 0.00324 0.00899 0.01066 0.01359 Eigenvalues --- 0.01481 0.01744 0.01994 0.02355 0.02454 Eigenvalues --- 0.02843 0.03238 0.03795 0.04193 0.05653 Eigenvalues --- 0.08451 0.09256 0.09609 0.10239 0.10410 Eigenvalues --- 0.10751 0.10806 0.11333 0.12077 0.13120 Eigenvalues --- 0.14941 0.16800 0.17213 0.18751 0.19224 Eigenvalues --- 0.23765 0.26431 0.26455 0.26546 0.26732 Eigenvalues --- 0.27477 0.27589 0.28079 0.28562 0.35158 Eigenvalues --- 0.37107 0.38746 0.42448 0.44289 0.51330 Eigenvalues --- 0.54084 0.62911 0.66785 0.70163 0.76507 Eigenvalues --- 3.02067 Eigenvectors required to have negative eigenvalues: R13 R9 R15 D1 D3 1 -0.60408 -0.33557 0.25659 0.22257 0.22125 D9 D10 D23 R2 D35 1 -0.18951 -0.18915 0.15527 -0.14325 -0.14072 RFO step: Lambda0=1.218294352D-05 Lambda=-6.64595569D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00997643 RMS(Int)= 0.00002980 Iteration 2 RMS(Cart)= 0.00004762 RMS(Int)= 0.00000853 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62799 -0.00044 0.00000 -0.00206 -0.00206 2.62593 R2 2.66525 -0.00022 0.00000 0.00104 0.00105 2.66630 R3 2.06366 -0.00017 0.00000 -0.00009 -0.00009 2.06357 R4 2.79406 -0.00047 0.00000 0.00016 0.00015 2.79422 R5 2.06349 -0.00005 0.00000 -0.00040 -0.00040 2.06309 R6 2.81224 -0.00012 0.00000 0.00078 0.00078 2.81301 R7 2.53448 -0.00002 0.00000 -0.00014 -0.00014 2.53435 R8 2.81149 0.00026 0.00000 0.00044 0.00044 2.81193 R9 4.62767 0.00017 0.00000 0.00851 0.00851 4.63619 R10 2.53248 -0.00016 0.00000 -0.00022 -0.00022 2.53227 R11 2.62688 -0.00016 0.00000 -0.00077 -0.00076 2.62612 R12 2.06333 -0.00003 0.00000 -0.00009 -0.00009 2.06324 R13 3.66994 -0.00104 0.00000 -0.00048 -0.00048 3.66946 R14 2.05151 0.00004 0.00000 -0.00032 -0.00032 2.05120 R15 2.78347 0.00093 0.00000 0.00041 0.00041 2.78388 R16 2.70709 -0.00103 0.00000 -0.00277 -0.00277 2.70432 R17 2.04245 0.00001 0.00000 -0.00002 -0.00002 2.04243 R18 2.04313 0.00000 0.00000 -0.00007 -0.00007 2.04306 R19 2.03946 0.00003 0.00000 0.00018 0.00018 2.03964 R20 2.03961 0.00002 0.00000 0.00003 0.00003 2.03964 A1 2.08645 0.00050 0.00000 0.00296 0.00296 2.08941 A2 2.10309 -0.00034 0.00000 -0.00194 -0.00194 2.10115 A3 2.08554 -0.00015 0.00000 -0.00136 -0.00136 2.08418 A4 2.09168 -0.00016 0.00000 0.00124 0.00123 2.09291 A5 2.09340 -0.00002 0.00000 -0.00098 -0.00098 2.09242 A6 2.03349 0.00010 0.00000 -0.00025 -0.00024 2.03326 A7 2.01067 -0.00006 0.00000 -0.00106 -0.00109 2.00957 A8 2.11937 -0.00002 0.00000 0.00060 0.00061 2.11997 A9 2.15306 0.00008 0.00000 0.00053 0.00054 2.15360 A10 2.01072 0.00019 0.00000 0.00146 0.00144 2.01217 A11 1.58956 0.00010 0.00000 -0.00232 -0.00231 1.58725 A12 2.16535 -0.00037 0.00000 -0.00298 -0.00297 2.16238 A13 2.10710 0.00018 0.00000 0.00152 0.00153 2.10863 A14 2.14456 0.00038 0.00000 0.00715 0.00715 2.15171 A15 2.09446 -0.00033 0.00000 -0.00106 -0.00107 2.09339 A16 2.04482 0.00005 0.00000 -0.00012 -0.00012 2.04470 A17 2.11203 0.00024 0.00000 0.00022 0.00022 2.11226 A18 1.70161 -0.00031 0.00000 -0.00057 -0.00056 1.70105 A19 1.67068 0.00010 0.00000 0.00033 0.00033 1.67100 A20 2.06164 -0.00021 0.00000 -0.00183 -0.00184 2.05980 A21 2.10217 -0.00041 0.00000 -0.00350 -0.00353 2.09864 A22 2.10685 0.00065 0.00000 0.00687 0.00686 2.11371 A23 1.76905 -0.00026 0.00000 -0.00069 -0.00068 1.76837 A24 2.08231 -0.00035 0.00000 0.00145 0.00145 2.08376 A25 2.23291 0.00049 0.00000 0.00127 0.00127 2.23418 A26 2.15442 -0.00002 0.00000 -0.00002 -0.00002 2.15441 A27 2.15551 0.00003 0.00000 0.00026 0.00026 2.15577 A28 1.97324 -0.00001 0.00000 -0.00024 -0.00024 1.97300 A29 2.15903 -0.00003 0.00000 -0.00019 -0.00019 2.15884 A30 2.15361 0.00001 0.00000 0.00011 0.00011 2.15372 A31 1.97045 0.00002 0.00000 0.00007 0.00007 1.97053 D1 0.49371 0.00000 0.00000 -0.00462 -0.00464 0.48907 D2 -3.03931 -0.00022 0.00000 -0.00464 -0.00465 -3.04396 D3 -2.78502 0.00011 0.00000 -0.00754 -0.00755 -2.79257 D4 -0.03486 -0.00011 0.00000 -0.00755 -0.00756 -0.04242 D5 0.00391 0.00013 0.00000 -0.00096 -0.00095 0.00296 D6 2.97737 0.00036 0.00000 0.00996 0.00993 2.98730 D7 -3.00193 0.00003 0.00000 0.00197 0.00198 -2.99995 D8 -0.02847 0.00026 0.00000 0.01290 0.01287 -0.01561 D9 -0.47010 0.00013 0.00000 0.01261 0.01261 -0.45749 D10 2.65754 0.00018 0.00000 0.01804 0.01804 2.67558 D11 3.04989 0.00036 0.00000 0.01280 0.01279 3.06269 D12 -0.10565 0.00042 0.00000 0.01823 0.01823 -0.08742 D13 -0.01089 -0.00014 0.00000 -0.01328 -0.01329 -0.02417 D14 -0.85477 0.00037 0.00000 -0.00827 -0.00826 -0.86304 D15 3.12605 -0.00001 0.00000 -0.01398 -0.01398 3.11207 D16 -3.13823 -0.00020 0.00000 -0.01883 -0.01884 3.12612 D17 2.30107 0.00031 0.00000 -0.01382 -0.01381 2.28726 D18 -0.00129 -0.00007 0.00000 -0.01953 -0.01953 -0.02083 D19 -3.12412 -0.00012 0.00000 -0.00430 -0.00431 -3.12842 D20 0.00243 -0.00004 0.00000 -0.00497 -0.00497 -0.00254 D21 0.00236 -0.00006 0.00000 0.00157 0.00157 0.00394 D22 3.12891 0.00002 0.00000 0.00090 0.00090 3.12982 D23 0.49445 0.00019 0.00000 0.00836 0.00836 0.50281 D24 -2.91292 0.00006 0.00000 0.00449 0.00449 -2.90842 D25 -2.64266 0.00007 0.00000 0.00905 0.00905 -2.63361 D26 0.23316 -0.00006 0.00000 0.00518 0.00518 0.23834 D27 -0.04336 0.00063 0.00000 0.00079 0.00079 -0.04258 D28 2.27408 0.00046 0.00000 -0.00083 -0.00083 2.27325 D29 3.12801 0.00006 0.00000 0.00244 0.00244 3.13045 D30 -0.01585 0.00006 0.00000 0.00133 0.00133 -0.01452 D31 -0.01848 0.00019 0.00000 0.00170 0.00170 -0.01678 D32 3.12084 0.00019 0.00000 0.00059 0.00059 3.12144 D33 1.07475 -0.00013 0.00000 0.00155 0.00154 1.07629 D34 -2.06911 -0.00013 0.00000 0.00044 0.00043 -2.06868 D35 -0.50531 -0.00012 0.00000 -0.00038 -0.00037 -0.50568 D36 2.80489 -0.00024 0.00000 -0.01029 -0.01031 2.79458 D37 2.91244 0.00006 0.00000 0.00370 0.00371 2.91616 D38 -0.06054 -0.00006 0.00000 -0.00620 -0.00622 -0.06676 D39 1.14393 0.00008 0.00000 0.00362 0.00363 1.14756 D40 -1.82906 -0.00004 0.00000 -0.00629 -0.00631 -1.83536 D41 -0.89951 0.00040 0.00000 -0.00463 -0.00463 -0.90413 D42 -3.03531 0.00019 0.00000 -0.00481 -0.00481 -3.04013 D43 2.44926 0.00068 0.00000 0.00280 0.00279 2.45205 D44 1.83345 0.00065 0.00000 0.00551 0.00551 1.83896 Item Value Threshold Converged? Maximum Force 0.001043 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.039076 0.001800 NO RMS Displacement 0.009974 0.001200 NO Predicted change in Energy=-2.724069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474364 -0.947520 0.220465 2 6 0 -1.314978 -2.047999 0.335594 3 6 0 -0.749894 -3.414042 0.304495 4 6 0 0.537417 -3.549315 -0.430630 5 6 0 1.048847 -2.297936 -1.052458 6 6 0 0.740296 -1.066323 -0.487530 7 1 0 -0.803966 0.037112 0.558566 8 1 0 -2.295556 -1.937033 0.802556 9 1 0 1.858122 -2.397037 -1.778630 10 1 0 1.333996 -0.184407 -0.706476 11 8 0 -0.389117 -2.344583 -2.356548 12 16 0 -1.774823 -2.112973 -1.913382 13 8 0 -2.576634 -0.942835 -2.102667 14 6 0 1.218294 -4.698257 -0.540119 15 1 0 2.147591 -4.790308 -1.084251 16 1 0 0.896869 -5.627785 -0.091193 17 6 0 -1.365044 -4.440052 0.910709 18 1 0 -0.979279 -5.448041 0.920745 19 1 0 -2.293067 -4.340043 1.452674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389583 0.000000 3 C 2.483286 1.478635 0.000000 4 C 2.866524 2.504479 1.488582 0.000000 5 C 2.400860 2.752603 2.514455 1.488012 0.000000 6 C 1.410946 2.421853 2.891325 2.491916 1.389683 7 H 1.091994 2.158365 3.460917 3.954779 3.388328 8 H 2.152837 1.091742 2.195152 3.485102 3.841401 9 H 3.396759 3.828882 3.489336 2.211134 1.091821 10 H 2.170651 3.402345 3.974319 3.468895 2.160560 11 O 2.932584 2.862308 2.890511 2.453365 1.941795 12 S 2.757313 2.296426 2.768075 3.099691 2.957788 13 O 3.133130 2.959439 3.903623 4.391669 4.010405 14 C 4.184687 3.769378 2.497268 1.340019 2.460233 15 H 4.831558 4.639570 3.495447 2.135404 2.723999 16 H 4.886951 4.229573 2.787303 2.136460 3.469152 17 C 3.669813 2.460728 1.341119 2.492380 3.777506 18 H 4.582578 3.466321 2.137646 2.780601 4.234381 19 H 4.041687 2.730933 2.134754 3.490519 4.649116 6 7 8 9 10 6 C 0.000000 7 H 2.167171 0.000000 8 H 3.411577 2.486287 0.000000 9 H 2.165011 4.298172 4.911942 0.000000 10 H 1.085446 2.494050 4.303781 2.513951 0.000000 11 O 2.530366 3.787144 3.712216 2.320954 3.218419 12 S 3.074793 3.417010 2.771000 3.646525 3.852369 13 O 3.691334 3.344369 3.083465 4.678330 4.221089 14 C 3.663631 5.265014 4.666292 2.690522 4.518397 15 H 4.025497 5.891904 5.607386 2.508726 4.692439 16 H 4.581324 5.950301 4.961050 3.769507 5.495454 17 C 4.215397 4.525905 2.672574 4.668539 5.292506 18 H 4.913210 5.499892 3.751497 4.964484 5.975361 19 H 4.866511 4.709176 2.489400 5.607939 5.923414 11 12 13 14 15 11 O 0.000000 12 S 1.473167 0.000000 13 O 2.610476 1.431067 0.000000 14 C 3.379788 4.186681 5.562934 0.000000 15 H 3.746358 4.820884 6.177259 1.080809 0.000000 16 H 4.191062 4.776213 6.169279 1.081142 1.803285 17 C 4.002298 3.682215 4.772726 2.974089 4.054769 18 H 4.551965 4.448353 5.655921 2.743287 3.772259 19 H 4.702877 4.069245 4.925635 4.053295 5.134022 16 17 18 19 16 H 0.000000 17 C 2.744225 0.000000 18 H 2.139220 1.079332 0.000000 19 H 3.770610 1.079331 1.799069 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586579 -0.311176 -1.738333 2 6 0 -0.208924 0.860639 -1.093998 3 6 0 1.065348 0.912999 -0.345765 4 6 0 1.548977 -0.396185 0.171938 5 6 0 0.663723 -1.558110 -0.111672 6 6 0 -0.142785 -1.555698 -1.243378 7 1 0 -1.325897 -0.286251 -2.541600 8 1 0 -0.623240 1.817366 -1.417906 9 1 0 0.863566 -2.481889 0.434925 10 1 0 -0.544043 -2.479529 -1.648001 11 8 0 -0.654609 -0.873703 1.138989 12 16 0 -1.387459 0.361917 0.812807 13 8 0 -2.746427 0.493362 0.383995 14 6 0 2.697249 -0.555956 0.843946 15 1 0 3.036543 -1.508642 1.225283 16 1 0 3.381219 0.253483 1.058098 17 6 0 1.725650 2.066629 -0.167610 18 1 0 2.663109 2.144381 0.361618 19 1 0 1.380416 3.014283 -0.551956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5534817 0.9426547 0.8634518 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 347.8740572005 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006094 0.000580 -0.001336 Ang= 0.72 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) = 0.649132266005E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0002 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 -0.000169619 0.000008175 -0.000607811 2 6 0.000036306 -0.000594251 0.000016418 3 6 0.000065075 0.000498090 -0.000448403 4 6 -0.000433514 -0.000274630 0.000610382 5 6 -0.000543282 0.000195783 -0.000925574 6 6 -0.000126348 -0.000466422 0.000337081 7 1 -0.000013822 -0.000021796 -0.000017004 8 1 0.000084058 0.000016621 0.000183637 9 1 -0.000057969 -0.000025311 -0.000040934 10 1 0.000054904 -0.000027515 0.000109117 11 8 0.000708610 -0.000307863 -0.000159835 12 16 0.000472686 0.001152543 0.001237846 13 8 -0.000309548 -0.000356870 -0.000353792 14 6 0.000323943 0.000253231 0.000107766 15 1 0.000019202 -0.000002381 -0.000025708 16 1 -0.000012061 -0.000025173 -0.000006005 17 6 -0.000059956 -0.000025466 0.000061755 18 1 -0.000039119 0.000000319 -0.000064690 19 1 0.000000452 0.000002914 -0.000014245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237846 RMS 0.000367408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000844613 RMS 0.000247804 Search for a saddle point. Step number 22 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04352 0.00135 0.00909 0.01103 0.01268 Eigenvalues --- 0.01472 0.01749 0.02006 0.02288 0.02464 Eigenvalues --- 0.02853 0.03440 0.03778 0.04205 0.05600 Eigenvalues --- 0.08451 0.09254 0.09610 0.10228 0.10407 Eigenvalues --- 0.10746 0.10805 0.11302 0.12120 0.13148 Eigenvalues --- 0.14933 0.16777 0.17126 0.18761 0.19249 Eigenvalues --- 0.23615 0.26430 0.26454 0.26544 0.26734 Eigenvalues --- 0.27477 0.27586 0.28078 0.28569 0.35110 Eigenvalues --- 0.37019 0.38434 0.42455 0.44240 0.51364 Eigenvalues --- 0.54089 0.62928 0.66786 0.70156 0.76461 Eigenvalues --- 3.01800 Eigenvectors required to have negative eigenvalues: R13 R9 R15 D1 D3 1 -0.59226 -0.32660 0.25621 0.22588 0.21905 D23 D9 D36 D10 D35 1 0.19184 -0.15921 -0.15408 -0.14784 -0.14418 RFO step: Lambda0=5.715606360D-06 Lambda=-9.20226393D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04345032 RMS(Int)= 0.00043991 Iteration 2 RMS(Cart)= 0.00076104 RMS(Int)= 0.00010994 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62593 -0.00013 0.00000 -0.00202 -0.00196 2.62397 R2 2.66630 -0.00011 0.00000 0.00209 0.00221 2.66851 R3 2.06357 -0.00002 0.00000 -0.00020 -0.00020 2.06337 R4 2.79422 -0.00064 0.00000 -0.00219 -0.00224 2.79198 R5 2.06309 0.00000 0.00000 -0.00005 -0.00005 2.06305 R6 2.81301 -0.00026 0.00000 -0.00046 -0.00057 2.81244 R7 2.53435 0.00005 0.00000 0.00086 0.00086 2.53521 R8 2.81193 0.00007 0.00000 0.00137 0.00129 2.81323 R9 4.63619 -0.00008 0.00000 0.03063 0.03054 4.66673 R10 2.53227 -0.00003 0.00000 -0.00060 -0.00060 2.53167 R11 2.62612 -0.00029 0.00000 -0.00178 -0.00172 2.62440 R12 2.06324 -0.00001 0.00000 -0.00066 -0.00066 2.06258 R13 3.66946 -0.00084 0.00000 0.00397 0.00410 3.67356 R14 2.05120 -0.00001 0.00000 -0.00017 -0.00017 2.05103 R15 2.78388 0.00024 0.00000 -0.00261 -0.00261 2.78127 R16 2.70432 -0.00007 0.00000 -0.00024 -0.00024 2.70409 R17 2.04243 0.00003 0.00000 0.00009 0.00009 2.04252 R18 2.04306 0.00002 0.00000 0.00025 0.00025 2.04332 R19 2.03964 -0.00001 0.00000 -0.00023 -0.00023 2.03941 R20 2.03964 -0.00001 0.00000 -0.00031 -0.00031 2.03933 A1 2.08941 0.00006 0.00000 0.00036 0.00025 2.08966 A2 2.10115 -0.00003 0.00000 0.00013 0.00017 2.10132 A3 2.08418 -0.00001 0.00000 0.00044 0.00048 2.08467 A4 2.09291 -0.00006 0.00000 0.00697 0.00668 2.09959 A5 2.09242 0.00002 0.00000 -0.00041 -0.00034 2.09208 A6 2.03326 0.00004 0.00000 -0.00080 -0.00072 2.03254 A7 2.00957 0.00016 0.00000 0.00084 0.00034 2.00991 A8 2.11997 -0.00015 0.00000 0.00027 0.00049 2.12046 A9 2.15360 -0.00001 0.00000 -0.00102 -0.00080 2.15280 A10 2.01217 -0.00001 0.00000 -0.00024 -0.00073 2.01144 A11 1.58725 -0.00026 0.00000 -0.02033 -0.02042 1.56683 A12 2.16238 0.00000 0.00000 0.00141 0.00156 2.16394 A13 2.10863 0.00001 0.00000 -0.00119 -0.00087 2.10776 A14 2.15171 0.00042 0.00000 0.03274 0.03279 2.18449 A15 2.09339 -0.00020 0.00000 -0.00760 -0.00782 2.08557 A16 2.04470 0.00000 0.00000 0.00202 0.00215 2.04685 A17 2.11226 0.00019 0.00000 0.00464 0.00473 2.11699 A18 1.70105 -0.00051 0.00000 0.00285 0.00295 1.70400 A19 1.67100 0.00027 0.00000 -0.01146 -0.01147 1.65953 A20 2.05980 0.00003 0.00000 0.00065 0.00055 2.06035 A21 2.09864 -0.00003 0.00000 0.00042 0.00047 2.09911 A22 2.11371 -0.00001 0.00000 -0.00151 -0.00146 2.11225 A23 1.76837 -0.00055 0.00000 0.00652 0.00649 1.77486 A24 2.08376 -0.00068 0.00000 -0.00042 -0.00042 2.08334 A25 2.23418 0.00059 0.00000 0.00753 0.00753 2.24172 A26 2.15441 -0.00001 0.00000 0.00041 0.00041 2.15482 A27 2.15577 0.00001 0.00000 -0.00052 -0.00052 2.15525 A28 1.97300 0.00000 0.00000 0.00012 0.00012 1.97312 A29 2.15884 0.00000 0.00000 -0.00066 -0.00066 2.15819 A30 2.15372 0.00000 0.00000 -0.00005 -0.00005 2.15367 A31 1.97053 0.00001 0.00000 0.00072 0.00072 1.97125 D1 0.48907 -0.00011 0.00000 -0.01774 -0.01782 0.47126 D2 -3.04396 -0.00012 0.00000 -0.00122 -0.00125 -3.04522 D3 -2.79257 0.00000 0.00000 -0.01009 -0.01015 -2.80272 D4 -0.04242 0.00000 0.00000 0.00642 0.00642 -0.03601 D5 0.00296 0.00017 0.00000 -0.00064 -0.00066 0.00229 D6 2.98730 0.00009 0.00000 -0.00392 -0.00390 2.98340 D7 -2.99995 0.00006 0.00000 -0.00819 -0.00823 -3.00819 D8 -0.01561 -0.00003 0.00000 -0.01146 -0.01148 -0.02708 D9 -0.45749 0.00010 0.00000 0.05056 0.05059 -0.40691 D10 2.67558 0.00016 0.00000 0.06334 0.06339 2.73897 D11 3.06269 0.00011 0.00000 0.03457 0.03456 3.09724 D12 -0.08742 0.00016 0.00000 0.04736 0.04736 -0.04006 D13 -0.02417 -0.00010 0.00000 -0.06188 -0.06191 -0.08609 D14 -0.86304 0.00038 0.00000 -0.04084 -0.04075 -0.90378 D15 3.11207 0.00004 0.00000 -0.06752 -0.06752 3.04455 D16 3.12612 -0.00016 0.00000 -0.07495 -0.07499 3.05113 D17 2.28726 0.00032 0.00000 -0.05391 -0.05382 2.23343 D18 -0.02083 -0.00002 0.00000 -0.08060 -0.08059 -0.10142 D19 -3.12842 -0.00009 0.00000 -0.01426 -0.01426 3.14050 D20 -0.00254 -0.00002 0.00000 -0.01299 -0.01299 -0.01553 D21 0.00394 -0.00003 0.00000 -0.00038 -0.00038 0.00355 D22 3.12982 0.00004 0.00000 0.00089 0.00089 3.13071 D23 0.50281 0.00013 0.00000 0.04522 0.04521 0.54802 D24 -2.90842 0.00016 0.00000 0.04224 0.04227 -2.86615 D25 -2.63361 -0.00001 0.00000 0.05067 0.05061 -2.58300 D26 0.23834 0.00002 0.00000 0.04769 0.04767 0.28602 D27 -0.04258 0.00078 0.00000 0.02839 0.02836 -0.01422 D28 2.27325 0.00082 0.00000 0.03239 0.03238 2.30563 D29 3.13045 -0.00004 0.00000 -0.00009 -0.00003 3.13042 D30 -0.01452 -0.00002 0.00000 0.00074 0.00080 -0.01372 D31 -0.01678 0.00011 0.00000 -0.00604 -0.00593 -0.02271 D32 3.12144 0.00013 0.00000 -0.00520 -0.00510 3.11634 D33 1.07629 -0.00009 0.00000 -0.00468 -0.00485 1.07144 D34 -2.06868 -0.00007 0.00000 -0.00385 -0.00402 -2.07270 D35 -0.50568 -0.00013 0.00000 -0.01189 -0.01181 -0.51749 D36 2.79458 -0.00004 0.00000 -0.00877 -0.00872 2.78586 D37 2.91616 -0.00012 0.00000 -0.00828 -0.00824 2.90792 D38 -0.06676 -0.00004 0.00000 -0.00516 -0.00516 -0.07192 D39 1.14756 -0.00017 0.00000 0.00240 0.00239 1.14995 D40 -1.83536 -0.00009 0.00000 0.00552 0.00547 -1.82989 D41 -0.90413 0.00026 0.00000 0.01399 0.01408 -0.89005 D42 -3.04013 0.00011 0.00000 0.01115 0.01113 -3.02900 D43 2.45205 0.00056 0.00000 -0.00797 -0.00801 2.44404 D44 1.83896 0.00060 0.00000 -0.00687 -0.00683 1.83213 Item Value Threshold Converged? Maximum Force 0.000845 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.158048 0.001800 NO RMS Displacement 0.043455 0.001200 NO Predicted change in Energy=-4.546955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456447 -0.946990 0.223958 2 6 0 -1.297042 -2.043751 0.360224 3 6 0 -0.749290 -3.414621 0.300686 4 6 0 0.544768 -3.548084 -0.422207 5 6 0 1.038082 -2.304884 -1.075895 6 6 0 0.743857 -1.071509 -0.509412 7 1 0 -0.773017 0.038340 0.571988 8 1 0 -2.266724 -1.928220 0.848299 9 1 0 1.825584 -2.411787 -1.824042 10 1 0 1.333671 -0.191890 -0.746878 11 8 0 -0.423902 -2.356347 -2.356113 12 16 0 -1.797943 -2.103793 -1.893102 13 8 0 -2.596202 -0.930114 -2.074349 14 6 0 1.250377 -4.684831 -0.490934 15 1 0 2.184668 -4.774857 -1.026890 16 1 0 0.945277 -5.606138 -0.014210 17 6 0 -1.391598 -4.450905 0.860484 18 1 0 -1.024357 -5.465439 0.837110 19 1 0 -2.325053 -4.353555 1.393205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388543 0.000000 3 C 2.486131 1.477451 0.000000 4 C 2.861058 2.503494 1.488279 0.000000 5 C 2.401481 2.753803 2.514198 1.488695 0.000000 6 C 1.412115 2.422147 2.894119 2.486095 1.388771 7 H 1.091887 2.157441 3.463685 3.948091 3.389144 8 H 2.151677 1.091717 2.193598 3.484628 3.842673 9 H 3.398176 3.828481 3.485703 2.212872 1.091473 10 H 2.171917 3.402310 3.977702 3.462920 2.158788 11 O 2.940087 2.870293 2.878264 2.469525 1.943966 12 S 2.760389 2.309110 2.762363 3.120546 2.958260 13 O 3.140231 2.975761 3.901878 4.410106 4.011848 14 C 4.170824 3.766845 2.497752 1.339702 2.459959 15 H 4.815877 4.637384 3.495827 2.135388 2.723569 16 H 4.871263 4.225967 2.788093 2.135990 3.469015 17 C 3.681995 2.460404 1.341573 2.491967 3.776018 18 H 4.595091 3.465505 2.137584 2.779259 4.231117 19 H 4.057525 2.731126 2.135000 3.490040 4.648030 6 7 8 9 10 6 C 0.000000 7 H 2.168432 0.000000 8 H 3.411881 2.484928 0.000000 9 H 2.166733 4.300792 4.911439 0.000000 10 H 1.085356 2.496106 4.303751 2.515989 0.000000 11 O 2.534714 3.798708 3.721229 2.312220 3.219250 12 S 3.072614 3.422846 2.786730 3.637249 3.843983 13 O 3.691208 3.356338 3.105905 4.670140 4.213200 14 C 3.648699 5.247121 4.665024 2.697178 4.500995 15 H 4.007306 5.871216 5.606653 2.519621 4.669709 16 H 4.566033 5.929274 4.958623 3.775488 5.477383 17 C 4.225767 4.540836 2.670193 4.659930 5.305649 18 H 4.924056 5.515891 3.749069 4.952644 5.989961 19 H 4.879548 4.729901 2.486478 5.599012 5.940174 11 12 13 14 15 11 O 0.000000 12 S 1.471785 0.000000 13 O 2.613890 1.430940 0.000000 14 C 3.421102 4.233213 5.603684 0.000000 15 H 3.797454 4.872996 6.223820 1.080857 0.000000 16 H 4.233237 4.829276 6.217029 1.081276 1.803507 17 C 3.958549 3.640918 4.739228 2.976758 4.056699 18 H 4.497074 4.399223 5.613953 2.747265 3.774816 19 H 4.654095 4.017348 4.880308 4.055049 5.135361 16 17 18 19 16 H 0.000000 17 C 2.749662 0.000000 18 H 2.150349 1.079210 0.000000 19 H 3.774234 1.079169 1.799261 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572448 -0.394537 -1.726567 2 6 0 -0.205653 0.809279 -1.139760 3 6 0 1.051096 0.910667 -0.369588 4 6 0 1.564523 -0.375420 0.175705 5 6 0 0.679399 -1.553471 -0.036342 6 6 0 -0.122371 -1.611261 -1.168822 7 1 0 -1.303010 -0.413748 -2.537818 8 1 0 -0.624170 1.745905 -1.513150 9 1 0 0.879330 -2.443626 0.562794 10 1 0 -0.518209 -2.556521 -1.526306 11 8 0 -0.646548 -0.820309 1.181583 12 16 0 -1.399774 0.381920 0.789858 13 8 0 -2.758829 0.476932 0.352214 14 6 0 2.739320 -0.505614 0.806341 15 1 0 3.099547 -1.442192 1.207975 16 1 0 3.425891 0.314692 0.964062 17 6 0 1.665711 2.088501 -0.183112 18 1 0 2.583196 2.202846 0.373521 19 1 0 1.299371 3.020079 -0.586304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5601246 0.9420325 0.8586915 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 347.7626820695 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 0.017776 0.000261 -0.006566 Ang= 2.17 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) = 0.646539717440E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 1.0002 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 0.000079369 -0.000683181 0.000117770 2 6 -0.000001735 0.000348110 0.000228623 3 6 -0.000193482 -0.000069953 -0.000594890 4 6 -0.000580060 -0.000049781 -0.000445675 5 6 -0.000117568 -0.000205326 0.000259879 6 6 -0.000196936 -0.000081827 -0.000485604 7 1 -0.000023135 0.000037747 -0.000253781 8 1 0.000021963 0.000042700 0.000005340 9 1 0.000202481 -0.000016236 0.000219588 10 1 -0.000064267 0.000159069 0.000175204 11 8 -0.000091479 0.000092984 -0.000040061 12 16 0.000072501 0.001140713 0.000766155 13 8 0.000370500 -0.000932645 -0.000171884 14 6 0.000175026 -0.000006270 -0.000033271 15 1 -0.000013000 0.000013455 0.000022211 16 1 0.000091507 0.000040469 0.000070997 17 6 0.000296811 0.000218489 0.000097508 18 1 0.000017324 -0.000020401 0.000074318 19 1 -0.000045820 -0.000028117 -0.000012429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140713 RMS 0.000306889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000949884 RMS 0.000212022 Search for a saddle point. Step number 23 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04678 0.00204 0.00859 0.01210 0.01317 Eigenvalues --- 0.01477 0.01716 0.02009 0.02335 0.02687 Eigenvalues --- 0.02876 0.03510 0.03755 0.04209 0.05450 Eigenvalues --- 0.08451 0.09189 0.09398 0.10103 0.10385 Eigenvalues --- 0.10733 0.10820 0.11075 0.12089 0.12906 Eigenvalues --- 0.14709 0.16347 0.17101 0.18713 0.19244 Eigenvalues --- 0.23236 0.26428 0.26451 0.26541 0.26737 Eigenvalues --- 0.27476 0.27576 0.28066 0.28566 0.34837 Eigenvalues --- 0.36811 0.37518 0.42409 0.44105 0.51316 Eigenvalues --- 0.54016 0.62943 0.66777 0.70135 0.76016 Eigenvalues --- 3.00861 Eigenvectors required to have negative eigenvalues: R13 R9 R15 D3 D1 1 -0.60345 -0.34131 0.24980 0.21079 0.20949 D23 D36 D9 D10 D35 1 0.17902 -0.15954 -0.15781 -0.15157 -0.14535 RFO step: Lambda0=5.518007798D-08 Lambda=-3.62803753D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00695148 RMS(Int)= 0.00002096 Iteration 2 RMS(Cart)= 0.00003516 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62397 -0.00044 0.00000 -0.00092 -0.00092 2.62305 R2 2.66851 -0.00020 0.00000 -0.00098 -0.00098 2.66753 R3 2.06337 -0.00004 0.00000 0.00038 0.00038 2.06374 R4 2.79198 -0.00005 0.00000 0.00179 0.00179 2.79377 R5 2.06305 -0.00001 0.00000 0.00003 0.00003 2.06308 R6 2.81244 -0.00011 0.00000 -0.00033 -0.00033 2.81211 R7 2.53521 -0.00019 0.00000 -0.00077 -0.00077 2.53444 R8 2.81323 -0.00017 0.00000 -0.00084 -0.00084 2.81239 R9 4.66673 -0.00030 0.00000 -0.01043 -0.01043 4.65630 R10 2.53167 0.00009 0.00000 0.00034 0.00034 2.53201 R11 2.62440 -0.00021 0.00000 -0.00054 -0.00054 2.62386 R12 2.06258 0.00000 0.00000 0.00021 0.00021 2.06279 R13 3.67356 -0.00025 0.00000 0.00086 0.00086 3.67442 R14 2.05103 0.00006 0.00000 0.00004 0.00004 2.05106 R15 2.78127 -0.00019 0.00000 0.00072 0.00072 2.78199 R16 2.70409 -0.00095 0.00000 -0.00226 -0.00226 2.70183 R17 2.04252 -0.00002 0.00000 -0.00009 -0.00009 2.04244 R18 2.04332 -0.00003 0.00000 -0.00030 -0.00030 2.04301 R19 2.03941 0.00002 0.00000 0.00021 0.00021 2.03962 R20 2.03933 0.00003 0.00000 0.00022 0.00022 2.03955 A1 2.08966 0.00026 0.00000 0.00198 0.00197 2.09163 A2 2.10132 -0.00005 0.00000 -0.00037 -0.00037 2.10095 A3 2.08467 -0.00022 0.00000 -0.00214 -0.00214 2.08253 A4 2.09959 -0.00017 0.00000 -0.00091 -0.00091 2.09868 A5 2.09208 0.00004 0.00000 -0.00021 -0.00021 2.09187 A6 2.03254 0.00015 0.00000 0.00003 0.00003 2.03257 A7 2.00991 0.00009 0.00000 -0.00115 -0.00116 2.00875 A8 2.12046 0.00000 0.00000 -0.00044 -0.00045 2.12001 A9 2.15280 -0.00009 0.00000 0.00163 0.00162 2.15442 A10 2.01144 -0.00006 0.00000 0.00145 0.00143 2.01287 A11 1.56683 -0.00032 0.00000 0.00386 0.00386 1.57070 A12 2.16394 0.00008 0.00000 -0.00126 -0.00127 2.16267 A13 2.10776 -0.00002 0.00000 -0.00028 -0.00028 2.10747 A14 2.18449 0.00038 0.00000 0.00041 0.00041 2.18490 A15 2.08557 0.00006 0.00000 0.00316 0.00315 2.08872 A16 2.04685 -0.00002 0.00000 -0.00169 -0.00168 2.04517 A17 2.11699 -0.00002 0.00000 -0.00129 -0.00128 2.11571 A18 1.70400 -0.00050 0.00000 -0.00147 -0.00146 1.70253 A19 1.65953 0.00045 0.00000 0.00551 0.00550 1.66503 A20 2.06035 -0.00009 0.00000 -0.00136 -0.00137 2.05898 A21 2.09911 -0.00018 0.00000 -0.00113 -0.00113 2.09798 A22 2.11225 0.00028 0.00000 0.00282 0.00282 2.11507 A23 1.77486 -0.00046 0.00000 -0.00238 -0.00237 1.77249 A24 2.08334 -0.00053 0.00000 -0.00236 -0.00236 2.08098 A25 2.24172 0.00011 0.00000 -0.00156 -0.00156 2.24016 A26 2.15482 -0.00003 0.00000 -0.00028 -0.00028 2.15453 A27 2.15525 0.00005 0.00000 0.00060 0.00060 2.15585 A28 1.97312 -0.00002 0.00000 -0.00032 -0.00032 1.97280 A29 2.15819 0.00002 0.00000 0.00028 0.00028 2.15847 A30 2.15367 0.00001 0.00000 0.00020 0.00020 2.15388 A31 1.97125 -0.00004 0.00000 -0.00048 -0.00048 1.97077 D1 0.47126 -0.00008 0.00000 0.00208 0.00209 0.47334 D2 -3.04522 0.00002 0.00000 -0.00123 -0.00122 -3.04644 D3 -2.80272 -0.00019 0.00000 -0.00272 -0.00272 -2.80544 D4 -0.03601 -0.00010 0.00000 -0.00603 -0.00603 -0.04203 D5 0.00229 -0.00007 0.00000 -0.00266 -0.00265 -0.00036 D6 2.98340 -0.00001 0.00000 -0.00016 -0.00016 2.98323 D7 -3.00819 0.00003 0.00000 0.00197 0.00197 -3.00622 D8 -0.02708 0.00009 0.00000 0.00446 0.00446 -0.02262 D9 -0.40691 0.00010 0.00000 -0.00620 -0.00620 -0.41310 D10 2.73897 0.00002 0.00000 -0.01460 -0.01460 2.72437 D11 3.09724 0.00003 0.00000 -0.00295 -0.00296 3.09429 D12 -0.04006 -0.00005 0.00000 -0.01136 -0.01136 -0.05142 D13 -0.08609 0.00006 0.00000 0.01087 0.01087 -0.07522 D14 -0.90378 0.00025 0.00000 0.00512 0.00512 -0.89866 D15 3.04455 -0.00002 0.00000 0.00178 0.00177 3.04632 D16 3.05113 0.00014 0.00000 0.01945 0.01945 3.07058 D17 2.23343 0.00033 0.00000 0.01370 0.01370 2.24714 D18 -0.10142 0.00006 0.00000 0.01036 0.01036 -0.09106 D19 3.14050 0.00010 0.00000 0.00396 0.00396 -3.13872 D20 -0.01553 0.00008 0.00000 0.00470 0.00470 -0.01083 D21 0.00355 0.00001 0.00000 -0.00515 -0.00515 -0.00160 D22 3.13071 -0.00001 0.00000 -0.00440 -0.00440 3.12630 D23 0.54802 -0.00014 0.00000 -0.01114 -0.01115 0.53686 D24 -2.86615 -0.00007 0.00000 -0.01063 -0.01064 -2.87679 D25 -2.58300 -0.00007 0.00000 -0.00236 -0.00236 -2.58537 D26 0.28602 0.00001 0.00000 -0.00185 -0.00185 0.28416 D27 -0.01422 0.00049 0.00000 -0.00160 -0.00159 -0.01581 D28 2.30563 0.00054 0.00000 0.00063 0.00063 2.30626 D29 3.13042 0.00003 0.00000 0.00628 0.00627 3.13669 D30 -0.01372 -0.00004 0.00000 0.00652 0.00652 -0.00720 D31 -0.02271 -0.00005 0.00000 -0.00328 -0.00328 -0.02599 D32 3.11634 -0.00013 0.00000 -0.00304 -0.00304 3.11330 D33 1.07144 0.00005 0.00000 0.00081 0.00082 1.07225 D34 -2.07270 -0.00003 0.00000 0.00106 0.00106 -2.07164 D35 -0.51749 0.00013 0.00000 0.00704 0.00704 -0.51045 D36 2.78586 0.00010 0.00000 0.00491 0.00491 2.79077 D37 2.90792 0.00005 0.00000 0.00653 0.00653 2.91445 D38 -0.07192 0.00003 0.00000 0.00440 0.00440 -0.06752 D39 1.14995 -0.00015 0.00000 0.00121 0.00121 1.15116 D40 -1.82989 -0.00018 0.00000 -0.00092 -0.00092 -1.83081 D41 -0.89005 -0.00007 0.00000 -0.00146 -0.00147 -0.89152 D42 -3.02900 -0.00005 0.00000 -0.00105 -0.00106 -3.03005 D43 2.44404 0.00035 0.00000 0.01046 0.01046 2.45450 D44 1.83213 0.00043 0.00000 0.00917 0.00917 1.84130 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.024977 0.001800 NO RMS Displacement 0.006946 0.001200 NO Predicted change in Energy=-1.815284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458348 -0.949203 0.223199 2 6 0 -1.300054 -2.044938 0.355847 3 6 0 -0.751663 -3.416620 0.297329 4 6 0 0.540691 -3.549166 -0.428415 5 6 0 1.039616 -2.303933 -1.072898 6 6 0 0.743381 -1.070953 -0.507302 7 1 0 -0.776739 0.036726 0.568489 8 1 0 -2.270040 -1.929284 0.843328 9 1 0 1.832967 -2.410022 -1.815117 10 1 0 1.332355 -0.189600 -0.740473 11 8 0 -0.419841 -2.353269 -2.356766 12 16 0 -1.794177 -2.101580 -1.892944 13 8 0 -2.593670 -0.931300 -2.081170 14 6 0 1.245559 -4.686515 -0.498316 15 1 0 2.181538 -4.775442 -1.031411 16 1 0 0.938429 -5.609241 -0.026024 17 6 0 -1.387910 -4.449932 0.868456 18 1 0 -1.019066 -5.464101 0.849685 19 1 0 -2.318320 -4.351003 1.406422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388057 0.000000 3 C 2.485895 1.478400 0.000000 4 C 2.860505 2.503220 1.488104 0.000000 5 C 2.399803 2.753624 2.514811 1.488251 0.000000 6 C 1.411598 2.422664 2.895641 2.487739 1.388486 7 H 1.092086 2.156943 3.464066 3.948172 3.387031 8 H 2.151127 1.091735 2.194481 3.484473 3.842668 9 H 3.396889 3.829124 3.486543 2.211463 1.091582 10 H 2.170778 3.402025 3.979173 3.465660 2.160233 11 O 2.937534 2.868468 2.878375 2.464007 1.944419 12 S 2.755082 2.303134 2.759250 3.113191 2.956992 13 O 3.141662 2.975346 3.902187 4.405569 4.012667 14 C 4.170298 3.766652 2.496914 1.339883 2.459523 15 H 4.814888 4.636983 3.495084 2.135353 2.722878 16 H 4.871248 4.226214 2.787213 2.136358 3.468609 17 C 3.679069 2.460586 1.341168 2.492540 3.777175 18 H 4.592516 3.466051 2.137471 2.780892 4.233340 19 H 4.053611 2.731027 2.134848 3.490489 4.649006 6 7 8 9 10 6 C 0.000000 7 H 2.166805 0.000000 8 H 3.411984 2.484085 0.000000 9 H 2.165799 4.298689 4.912546 0.000000 10 H 1.085377 2.492566 4.302577 2.517091 0.000000 11 O 2.533364 3.794281 3.720698 2.317704 3.219326 12 S 3.069429 3.415580 2.782681 3.641067 3.841752 13 O 3.692218 3.355445 3.106991 4.674668 4.214411 14 C 3.650281 5.247548 4.664950 2.694704 4.504266 15 H 4.008269 5.870949 5.606407 2.516129 4.672869 16 H 4.567902 5.930615 4.959045 3.773070 5.480705 17 C 4.225235 4.538018 2.670665 4.662279 5.304613 18 H 4.924164 5.513338 3.749654 4.956074 5.989837 19 H 4.878020 4.725544 2.486791 5.601688 5.937496 11 12 13 14 15 11 O 0.000000 12 S 1.472168 0.000000 13 O 2.612179 1.429746 0.000000 14 C 3.416348 4.226922 5.598816 0.000000 15 H 3.793503 4.868068 6.219488 1.080812 0.000000 16 H 4.228311 4.822470 6.211480 1.081117 1.803149 17 C 3.966764 3.647621 4.747096 2.976440 4.056650 18 H 4.507514 4.407875 5.622773 2.747777 3.775797 19 H 4.664413 4.027461 4.892186 4.054853 5.135358 16 17 18 19 16 H 0.000000 17 C 2.748808 0.000000 18 H 2.149353 1.079323 0.000000 19 H 3.773788 1.079286 1.799168 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573180 -0.380307 -1.727310 2 6 0 -0.205703 0.818294 -1.131477 3 6 0 1.052744 0.911983 -0.361282 4 6 0 1.559591 -0.378646 0.178936 5 6 0 0.676589 -1.554813 -0.048719 6 6 0 -0.126618 -1.602586 -1.180297 7 1 0 -1.306442 -0.392747 -2.536524 8 1 0 -0.621989 1.758142 -1.499278 9 1 0 0.879132 -2.451671 0.539646 10 1 0 -0.525133 -2.543077 -1.547321 11 8 0 -0.648793 -0.828781 1.174803 12 16 0 -1.397697 0.378695 0.789546 13 8 0 -2.757723 0.479819 0.360271 14 6 0 2.733545 -0.515331 0.810153 15 1 0 3.092408 -1.455882 1.203517 16 1 0 3.420530 0.302623 0.976935 17 6 0 1.676918 2.085126 -0.179976 18 1 0 2.597355 2.194041 0.373081 19 1 0 1.316109 3.018832 -0.583545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5605914 0.9425970 0.8591944 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 347.8136962259 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003020 0.000016 0.001202 Ang= -0.37 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) = 0.644846435210E-02 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0002 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 -0.000147387 0.000415901 0.000064055 2 6 -0.000163170 -0.000512018 0.000247969 3 6 -0.000063625 0.000767578 -0.000297797 4 6 -0.000077726 -0.000388414 0.000510447 5 6 0.000035951 -0.000258610 -0.000523453 6 6 -0.000018048 -0.000217554 -0.000102411 7 1 -0.000040465 0.000006017 -0.000028872 8 1 -0.000021786 -0.000014479 0.000008051 9 1 0.000076965 0.000014575 0.000040505 10 1 0.000075923 -0.000008814 0.000080414 11 8 -0.000005644 0.000106797 0.000043600 12 16 0.000546937 -0.000005019 0.000234138 13 8 -0.000346073 0.000150386 -0.000135459 14 6 0.000118253 0.000103919 -0.000220319 15 1 -0.000004472 -0.000009329 -0.000041361 16 1 0.000016587 -0.000001930 0.000063497 17 6 0.000030316 -0.000139668 0.000060852 18 1 0.000014537 0.000007835 0.000042408 19 1 -0.000027072 -0.000017174 -0.000046263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767578 RMS 0.000218005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365420 RMS 0.000117434 Search for a saddle point. Step number 24 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04691 0.00014 0.00861 0.01219 0.01277 Eigenvalues --- 0.01403 0.01732 0.02169 0.02262 0.02649 Eigenvalues --- 0.02967 0.03449 0.03732 0.04234 0.05515 Eigenvalues --- 0.08451 0.09171 0.09382 0.10084 0.10372 Eigenvalues --- 0.10734 0.10810 0.11026 0.12111 0.12773 Eigenvalues --- 0.14480 0.16347 0.17078 0.18786 0.19237 Eigenvalues --- 0.23140 0.26429 0.26451 0.26541 0.26736 Eigenvalues --- 0.27477 0.27576 0.28075 0.28564 0.34661 Eigenvalues --- 0.36753 0.37501 0.42395 0.44058 0.51316 Eigenvalues --- 0.54050 0.62950 0.66776 0.70122 0.75900 Eigenvalues --- 3.00617 Eigenvectors required to have negative eigenvalues: R13 R9 R15 D3 D1 1 0.59763 0.34165 -0.25181 -0.21483 -0.21249 D23 D9 D36 D10 D35 1 -0.17316 0.16499 0.16348 0.16203 0.14394 RFO step: Lambda0=1.318772467D-08 Lambda=-7.43661950D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10715423 RMS(Int)= 0.00281567 Iteration 2 RMS(Cart)= 0.00478610 RMS(Int)= 0.00072525 Iteration 3 RMS(Cart)= 0.00000758 RMS(Int)= 0.00072524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62305 0.00023 0.00000 0.00643 0.00670 2.62975 R2 2.66753 0.00037 0.00000 0.00818 0.00885 2.67638 R3 2.06374 0.00001 0.00000 -0.00114 -0.00114 2.06260 R4 2.79377 -0.00029 0.00000 -0.00811 -0.00827 2.78550 R5 2.06308 0.00002 0.00000 0.00063 0.00063 2.06371 R6 2.81211 0.00007 0.00000 0.00168 0.00100 2.81311 R7 2.53444 0.00013 0.00000 0.00368 0.00368 2.53812 R8 2.81239 -0.00003 0.00000 0.00194 0.00160 2.81399 R9 4.65630 0.00007 0.00000 -0.01277 -0.01315 4.64315 R10 2.53201 0.00000 0.00000 -0.00043 -0.00043 2.53158 R11 2.62386 0.00012 0.00000 0.00254 0.00291 2.62677 R12 2.06279 0.00003 0.00000 0.00074 0.00074 2.06353 R13 3.67442 -0.00021 0.00000 -0.00366 -0.00323 3.67119 R14 2.05106 0.00002 0.00000 0.00027 0.00027 2.05134 R15 2.78199 -0.00013 0.00000 -0.01443 -0.01443 2.76757 R16 2.70183 0.00033 0.00000 0.01113 0.01113 2.71296 R17 2.04244 0.00002 0.00000 0.00085 0.00085 2.04328 R18 2.04301 0.00002 0.00000 0.00150 0.00150 2.04451 R19 2.03962 0.00000 0.00000 -0.00075 -0.00075 2.03888 R20 2.03955 0.00000 0.00000 0.00032 0.00032 2.03987 A1 2.09163 -0.00014 0.00000 -0.00987 -0.01051 2.08112 A2 2.10095 0.00005 0.00000 0.00600 0.00629 2.10724 A3 2.08253 0.00009 0.00000 0.00461 0.00500 2.08753 A4 2.09868 -0.00015 0.00000 -0.01727 -0.01871 2.07997 A5 2.09187 0.00009 0.00000 0.00736 0.00794 2.09981 A6 2.03257 0.00007 0.00000 0.00383 0.00464 2.03721 A7 2.00875 0.00032 0.00000 0.01418 0.01070 2.01945 A8 2.12001 -0.00005 0.00000 0.00204 0.00368 2.12369 A9 2.15442 -0.00027 0.00000 -0.01630 -0.01466 2.13976 A10 2.01287 -0.00004 0.00000 -0.00326 -0.00573 2.00714 A11 1.57070 -0.00010 0.00000 0.05119 0.05035 1.62105 A12 2.16267 0.00016 0.00000 0.01083 0.01263 2.17530 A13 2.10747 -0.00012 0.00000 -0.00751 -0.00685 2.10063 A14 2.18490 0.00005 0.00000 -0.06977 -0.06943 2.11547 A15 2.08872 -0.00018 0.00000 0.00841 0.00684 2.09556 A16 2.04517 0.00010 0.00000 -0.00183 -0.00119 2.04398 A17 2.11571 0.00007 0.00000 -0.00066 -0.00004 2.11566 A18 1.70253 -0.00020 0.00000 -0.01966 -0.01896 1.68358 A19 1.66503 0.00011 0.00000 0.00368 0.00342 1.66845 A20 2.05898 0.00018 0.00000 0.00967 0.00919 2.06817 A21 2.09798 -0.00008 0.00000 -0.00406 -0.00375 2.09423 A22 2.11507 -0.00010 0.00000 -0.00466 -0.00443 2.11064 A23 1.77249 -0.00012 0.00000 -0.02785 -0.02806 1.74442 A24 2.08098 -0.00008 0.00000 0.00511 0.00449 2.08547 A25 2.24016 0.00034 0.00000 -0.00087 -0.00087 2.23929 A26 2.15453 0.00000 0.00000 -0.00008 -0.00009 2.15444 A27 2.15585 -0.00001 0.00000 -0.00095 -0.00096 2.15489 A28 1.97280 0.00001 0.00000 0.00105 0.00104 1.97384 A29 2.15847 0.00001 0.00000 0.00266 0.00266 2.16113 A30 2.15388 0.00001 0.00000 -0.00108 -0.00108 2.15280 A31 1.97077 -0.00001 0.00000 -0.00162 -0.00162 1.96915 D1 0.47334 -0.00008 0.00000 0.02558 0.02453 0.49788 D2 -3.04644 -0.00004 0.00000 0.00806 0.00751 -3.03893 D3 -2.80544 -0.00005 0.00000 0.03221 0.03162 -2.77382 D4 -0.04203 0.00000 0.00000 0.01469 0.01459 -0.02744 D5 -0.00036 0.00004 0.00000 0.02993 0.02972 0.02936 D6 2.98323 0.00006 0.00000 0.03620 0.03664 3.01987 D7 -3.00622 0.00001 0.00000 0.02325 0.02260 -2.98362 D8 -0.02262 0.00003 0.00000 0.02952 0.02951 0.00689 D9 -0.41310 0.00003 0.00000 -0.12439 -0.12412 -0.53722 D10 2.72437 0.00003 0.00000 -0.14576 -0.14543 2.57894 D11 3.09429 -0.00001 0.00000 -0.10839 -0.10862 2.98566 D12 -0.05142 -0.00001 0.00000 -0.12976 -0.12994 -0.18136 D13 -0.07522 -0.00005 0.00000 0.15499 0.15493 0.07971 D14 -0.89866 0.00011 0.00000 0.11775 0.11909 -0.77957 D15 3.04632 0.00003 0.00000 0.15839 0.15862 -3.07824 D16 3.07058 -0.00006 0.00000 0.17678 0.17641 -3.03619 D17 2.24714 0.00011 0.00000 0.13954 0.14057 2.38771 D18 -0.09106 0.00003 0.00000 0.18019 0.18011 0.08904 D19 -3.13872 0.00004 0.00000 0.03214 0.03195 -3.10678 D20 -0.01083 0.00005 0.00000 0.02887 0.02868 0.01786 D21 -0.00160 0.00004 0.00000 0.00902 0.00921 0.00762 D22 3.12630 0.00005 0.00000 0.00576 0.00595 3.13225 D23 0.53686 0.00001 0.00000 -0.10718 -0.10655 0.43031 D24 -2.87679 -0.00001 0.00000 -0.08389 -0.08333 -2.96012 D25 -2.58537 -0.00008 0.00000 -0.11069 -0.11032 -2.69569 D26 0.28416 -0.00009 0.00000 -0.08741 -0.08709 0.19707 D27 -0.01581 0.00004 0.00000 -0.10082 -0.10147 -0.11727 D28 2.30626 0.00019 0.00000 -0.08233 -0.08318 2.22309 D29 3.13669 -0.00003 0.00000 -0.00353 -0.00371 3.13298 D30 -0.00720 -0.00004 0.00000 0.00541 0.00522 -0.00198 D31 -0.02599 0.00006 0.00000 0.00011 0.00020 -0.02580 D32 3.11330 0.00005 0.00000 0.00905 0.00913 3.12243 D33 1.07225 -0.00010 0.00000 -0.02209 -0.02199 1.05026 D34 -2.07164 -0.00011 0.00000 -0.01315 -0.01305 -2.08469 D35 -0.51045 -0.00002 0.00000 0.00744 0.00832 -0.50213 D36 2.79077 -0.00004 0.00000 0.00103 0.00126 2.79202 D37 2.91445 0.00000 0.00000 -0.01670 -0.01576 2.89869 D38 -0.06752 -0.00002 0.00000 -0.02311 -0.02282 -0.09034 D39 1.15116 -0.00003 0.00000 -0.00829 -0.00769 1.14347 D40 -1.83081 -0.00005 0.00000 -0.01470 -0.01475 -1.84557 D41 -0.89152 0.00005 0.00000 -0.06676 -0.06568 -0.95720 D42 -3.03005 -0.00001 0.00000 -0.06301 -0.06271 -3.09276 D43 2.45450 0.00016 0.00000 0.05624 0.05575 2.51024 D44 1.84130 0.00023 0.00000 0.07423 0.07472 1.91602 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.377069 0.001800 NO RMS Displacement 0.107478 0.001200 NO Predicted change in Energy=-5.126734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506446 -0.947874 0.217403 2 6 0 -1.344755 -2.055211 0.304607 3 6 0 -0.753172 -3.405280 0.314241 4 6 0 0.518171 -3.558587 -0.444844 5 6 0 1.065288 -2.297523 -1.017380 6 6 0 0.739253 -1.073679 -0.444603 7 1 0 -0.847041 0.036653 0.543034 8 1 0 -2.347636 -1.955489 0.725195 9 1 0 1.893967 -2.389571 -1.722520 10 1 0 1.351903 -0.194826 -0.619631 11 8 0 -0.331738 -2.286235 -2.367308 12 16 0 -1.727461 -2.112917 -1.958925 13 8 0 -2.582836 -0.979823 -2.172175 14 6 0 1.169936 -4.716936 -0.612475 15 1 0 2.089070 -4.807515 -1.174713 16 1 0 0.827624 -5.658605 -0.204296 17 6 0 -1.317281 -4.417721 0.992995 18 1 0 -0.898112 -5.410304 1.049222 19 1 0 -2.234030 -4.317933 1.554095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391605 0.000000 3 C 2.471659 1.474025 0.000000 4 C 2.881707 2.508447 1.488632 0.000000 5 C 2.411761 2.759470 2.511401 1.489099 0.000000 6 C 1.416278 2.422357 2.870460 2.494723 1.390025 7 H 1.091482 2.163438 3.450805 3.970573 3.397098 8 H 2.159427 1.092066 2.193876 3.485938 3.847286 9 H 3.406432 3.835409 3.491046 2.211757 1.091973 10 H 2.172825 3.404000 3.951009 3.469949 2.159094 11 O 2.915899 2.866829 2.936081 2.457050 1.942708 12 S 2.754017 2.296382 2.790470 3.070059 2.952970 13 O 3.165834 2.970481 3.925911 4.387476 4.047060 14 C 4.207706 3.774850 2.505512 1.339654 2.455292 15 H 4.855051 4.642706 3.501654 2.135475 2.715316 16 H 4.914119 4.238238 2.800941 2.136283 3.466188 17 C 3.646757 2.460911 1.343117 2.484830 3.770077 18 H 4.556161 3.465629 2.140403 2.768925 4.220804 19 H 4.016042 2.733485 2.136145 3.485251 4.645432 6 7 8 9 10 6 C 0.000000 7 H 2.173612 0.000000 8 H 3.416855 2.500720 0.000000 9 H 2.167489 4.304930 4.916394 0.000000 10 H 1.085522 2.498145 4.312202 2.515373 0.000000 11 O 2.512789 3.759180 3.706321 2.319525 3.203594 12 S 3.075364 3.414028 2.759330 3.639665 3.867204 13 O 3.745610 3.379137 3.066268 4.715013 4.302184 14 C 3.672465 5.291503 4.667790 2.678255 4.525776 15 H 4.036904 5.919236 5.606073 2.486888 4.704086 16 H 4.592070 5.983224 4.965813 3.758813 5.504567 17 C 4.180746 4.501670 2.682523 4.668997 5.249567 18 H 4.870194 5.470664 3.760566 4.960150 5.920206 19 H 4.833259 4.680642 2.506217 5.612054 5.880818 11 12 13 14 15 11 O 0.000000 12 S 1.464533 0.000000 13 O 2.610025 1.435634 0.000000 14 C 3.353025 4.121741 5.521049 0.000000 15 H 3.693162 4.737272 6.121508 1.081259 0.000000 16 H 4.170806 4.709467 6.115128 1.081909 1.804801 17 C 4.099532 3.767518 4.841392 2.975453 4.056369 18 H 4.664040 4.539771 5.731043 2.742047 3.772598 19 H 4.808733 4.178518 5.014951 4.054654 5.135686 16 17 18 19 16 H 0.000000 17 C 2.752076 0.000000 18 H 2.147354 1.078928 0.000000 19 H 3.776648 1.079453 1.798012 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580768 -0.135435 -1.763442 2 6 0 -0.194299 0.966275 -1.006183 3 6 0 1.089276 0.926232 -0.282593 4 6 0 1.528088 -0.418971 0.179896 5 6 0 0.656257 -1.547331 -0.249206 6 6 0 -0.131039 -1.424930 -1.388220 7 1 0 -1.317190 -0.032520 -2.562456 8 1 0 -0.606400 1.954555 -1.220850 9 1 0 0.840897 -2.521060 0.209231 10 1 0 -0.513893 -2.303004 -1.898871 11 8 0 -0.707707 -0.996174 1.019629 12 16 0 -1.386470 0.288475 0.835742 13 8 0 -2.747602 0.528100 0.447226 14 6 0 2.625847 -0.651907 0.911566 15 1 0 2.922488 -1.637172 1.243799 16 1 0 3.303211 0.126997 1.235625 17 6 0 1.822686 2.034024 -0.085440 18 1 0 2.780383 2.039708 0.411420 19 1 0 1.520208 3.013751 -0.422874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5423198 0.9367860 0.8648767 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 347.6148196889 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998373 -0.054984 0.004977 0.014245 Ang= -6.54 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) = 0.696144187037E-02 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 1.0002 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 0.002125674 -0.003490848 -0.001917383 2 6 0.000996832 0.004069589 -0.000264360 3 6 0.000317390 -0.006686825 0.000202881 4 6 0.001319942 0.003182252 0.000889371 5 6 -0.001980732 0.001955455 0.000226322 6 6 -0.001726133 0.000101731 0.002136776 7 1 0.000089722 -0.000350867 -0.000471645 8 1 0.000545191 0.000272657 0.000481922 9 1 0.000128156 0.000345971 0.000530353 10 1 -0.000305210 0.000086338 -0.000268709 11 8 0.004783199 -0.002374834 -0.002529731 12 16 -0.007942573 0.005383097 0.000851550 13 8 0.002645459 -0.003823239 0.000945119 14 6 -0.000896862 -0.001118667 0.000224434 15 1 -0.000102682 0.000027607 0.000285501 16 1 0.000216838 0.000250437 -0.000133065 17 6 -0.000339229 0.002068731 -0.000898229 18 1 0.000056089 -0.000025476 -0.000341952 19 1 0.000068929 0.000126892 0.000050846 ------------------------------------------------------------------- Cartesian Forces: Max 0.007942573 RMS 0.002177677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005733829 RMS 0.001105301 Search for a saddle point. Step number 25 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04580 0.00135 0.00759 0.01170 0.01299 Eigenvalues --- 0.01437 0.01688 0.02145 0.02315 0.02731 Eigenvalues --- 0.02920 0.03500 0.03757 0.04214 0.05498 Eigenvalues --- 0.08451 0.09094 0.09349 0.10118 0.10317 Eigenvalues --- 0.10737 0.10795 0.11012 0.12140 0.12767 Eigenvalues --- 0.14444 0.16443 0.16893 0.18847 0.19237 Eigenvalues --- 0.23150 0.26428 0.26451 0.26540 0.26734 Eigenvalues --- 0.27473 0.27579 0.28090 0.28533 0.34518 Eigenvalues --- 0.36818 0.37797 0.42318 0.44062 0.51247 Eigenvalues --- 0.54117 0.62888 0.66797 0.70078 0.75956 Eigenvalues --- 3.00419 Eigenvectors required to have negative eigenvalues: R13 R9 R15 D3 D1 1 -0.60558 -0.33423 0.24060 0.21474 0.21043 D36 D9 D23 D10 D35 1 -0.18152 -0.17622 0.16883 -0.15941 -0.14970 RFO step: Lambda0=1.327014168D-05 Lambda=-8.87793982D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06552659 RMS(Int)= 0.00109785 Iteration 2 RMS(Cart)= 0.00185162 RMS(Int)= 0.00032638 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00032638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62975 -0.00266 0.00000 -0.00767 -0.00759 2.62216 R2 2.67638 -0.00428 0.00000 -0.00980 -0.00950 2.66688 R3 2.06260 -0.00049 0.00000 0.00064 0.00064 2.06324 R4 2.78550 0.00175 0.00000 0.00934 0.00924 2.79474 R5 2.06371 -0.00029 0.00000 -0.00070 -0.00070 2.06300 R6 2.81311 -0.00102 0.00000 -0.00128 -0.00158 2.81153 R7 2.53812 -0.00215 0.00000 -0.00394 -0.00394 2.53418 R8 2.81399 0.00033 0.00000 -0.00083 -0.00092 2.81307 R9 4.64315 0.00000 0.00000 0.00130 0.00114 4.64429 R10 2.53158 0.00030 0.00000 0.00102 0.00102 2.53260 R11 2.62677 -0.00164 0.00000 -0.00390 -0.00370 2.62307 R12 2.06353 -0.00027 0.00000 -0.00073 -0.00073 2.06280 R13 3.67119 0.00059 0.00000 0.01026 0.01043 3.68161 R14 2.05134 -0.00006 0.00000 0.00018 0.00018 2.05152 R15 2.76757 0.00573 0.00000 0.01501 0.01501 2.78258 R16 2.71296 -0.00473 0.00000 -0.01299 -0.01299 2.69997 R17 2.04328 -0.00024 0.00000 -0.00094 -0.00094 2.04234 R18 2.04451 -0.00034 0.00000 -0.00163 -0.00163 2.04288 R19 2.03888 0.00003 0.00000 0.00089 0.00089 2.03977 R20 2.03987 -0.00002 0.00000 -0.00024 -0.00024 2.03963 A1 2.08112 0.00137 0.00000 0.00969 0.00938 2.09049 A2 2.10724 -0.00061 0.00000 -0.00626 -0.00614 2.10110 A3 2.08753 -0.00079 0.00000 -0.00440 -0.00422 2.08330 A4 2.07997 0.00061 0.00000 0.01519 0.01451 2.09448 A5 2.09981 -0.00051 0.00000 -0.00654 -0.00626 2.09354 A6 2.03721 -0.00012 0.00000 -0.00455 -0.00417 2.03304 A7 2.01945 -0.00196 0.00000 -0.00667 -0.00817 2.01128 A8 2.12369 -0.00032 0.00000 -0.00665 -0.00589 2.11780 A9 2.13976 0.00228 0.00000 0.01338 0.01412 2.15388 A10 2.00714 0.00010 0.00000 0.00638 0.00543 2.01257 A11 1.62105 0.00023 0.00000 -0.03134 -0.03178 1.58926 A12 2.17530 -0.00103 0.00000 -0.01014 -0.00935 2.16595 A13 2.10063 0.00093 0.00000 0.00382 0.00397 2.10459 A14 2.11547 0.00001 0.00000 0.03549 0.03562 2.15109 A15 2.09556 0.00060 0.00000 -0.00107 -0.00169 2.09388 A16 2.04398 -0.00028 0.00000 0.00116 0.00141 2.04539 A17 2.11566 -0.00040 0.00000 -0.00282 -0.00256 2.11311 A18 1.68358 0.00066 0.00000 0.01281 0.01314 1.69672 A19 1.66845 -0.00007 0.00000 0.00058 0.00045 1.66890 A20 2.06817 -0.00071 0.00000 -0.00621 -0.00637 2.06180 A21 2.09423 0.00024 0.00000 0.00294 0.00305 2.09728 A22 2.11064 0.00043 0.00000 0.00273 0.00281 2.11345 A23 1.74442 -0.00018 0.00000 0.02003 0.01998 1.76440 A24 2.08547 -0.00071 0.00000 -0.00351 -0.00390 2.08157 A25 2.23929 0.00078 0.00000 0.00817 0.00817 2.24747 A26 2.15444 -0.00004 0.00000 0.00001 0.00000 2.15444 A27 2.15489 0.00013 0.00000 0.00110 0.00109 2.15598 A28 1.97384 -0.00009 0.00000 -0.00107 -0.00108 1.97276 A29 2.16113 -0.00024 0.00000 -0.00302 -0.00302 2.15810 A30 2.15280 0.00002 0.00000 0.00128 0.00127 2.15407 A31 1.96915 0.00023 0.00000 0.00182 0.00182 1.97097 D1 0.49788 0.00023 0.00000 -0.02283 -0.02334 0.47454 D2 -3.03893 0.00015 0.00000 -0.01211 -0.01236 -3.05129 D3 -2.77382 -0.00006 0.00000 -0.03180 -0.03210 -2.80592 D4 -0.02744 -0.00013 0.00000 -0.02107 -0.02112 -0.04856 D5 0.02936 0.00003 0.00000 -0.01665 -0.01678 0.01258 D6 3.01987 -0.00024 0.00000 -0.02047 -0.02029 2.99958 D7 -2.98362 0.00030 0.00000 -0.00763 -0.00795 -2.99157 D8 0.00689 0.00003 0.00000 -0.01145 -0.01146 -0.00457 D9 -0.53722 0.00048 0.00000 0.08644 0.08652 -0.45070 D10 2.57894 0.00030 0.00000 0.08926 0.08948 2.66841 D11 2.98566 0.00065 0.00000 0.07674 0.07657 3.06224 D12 -0.18136 0.00048 0.00000 0.07956 0.07953 -0.10183 D13 0.07971 -0.00041 0.00000 -0.09945 -0.09939 -0.01968 D14 -0.77957 -0.00075 0.00000 -0.08315 -0.08244 -0.86202 D15 -3.07824 -0.00028 0.00000 -0.09530 -0.09517 3.10978 D16 -3.03619 -0.00019 0.00000 -0.10196 -0.10209 -3.13828 D17 2.38771 -0.00053 0.00000 -0.08566 -0.08513 2.30257 D18 0.08904 -0.00006 0.00000 -0.09782 -0.09786 -0.00882 D19 -3.10678 -0.00009 0.00000 -0.02016 -0.02024 -3.12701 D20 0.01786 0.00003 0.00000 -0.01395 -0.01403 0.00383 D21 0.00762 -0.00035 0.00000 -0.01747 -0.01739 -0.00977 D22 3.13225 -0.00022 0.00000 -0.01127 -0.01119 3.12106 D23 0.43031 0.00026 0.00000 0.06244 0.06277 0.49308 D24 -2.96012 -0.00014 0.00000 0.05011 0.05036 -2.90976 D25 -2.69569 0.00015 0.00000 0.05863 0.05885 -2.63684 D26 0.19707 -0.00024 0.00000 0.04630 0.04644 0.24351 D27 -0.11727 0.00094 0.00000 0.07037 0.06997 -0.04730 D28 2.22309 -0.00024 0.00000 0.05213 0.05172 2.27481 D29 3.13298 -0.00018 0.00000 0.00911 0.00901 -3.14120 D30 -0.00198 -0.00031 0.00000 0.00080 0.00070 -0.00128 D31 -0.02580 -0.00005 0.00000 0.01347 0.01344 -0.01235 D32 3.12243 -0.00019 0.00000 0.00517 0.00514 3.12757 D33 1.05026 0.00056 0.00000 0.03091 0.03103 1.08130 D34 -2.08469 0.00042 0.00000 0.02260 0.02273 -2.06196 D35 -0.50213 -0.00029 0.00000 -0.00153 -0.00116 -0.50329 D36 2.79202 0.00001 0.00000 0.00233 0.00238 2.79440 D37 2.89869 0.00009 0.00000 0.01073 0.01116 2.90985 D38 -0.09034 0.00039 0.00000 0.01458 0.01470 -0.07564 D39 1.14347 -0.00016 0.00000 0.00252 0.00285 1.14631 D40 -1.84557 0.00014 0.00000 0.00637 0.00639 -1.83918 D41 -0.95720 0.00033 0.00000 0.04706 0.04760 -0.90961 D42 -3.09276 0.00063 0.00000 0.04743 0.04760 -3.04516 D43 2.51024 0.00004 0.00000 -0.03615 -0.03640 2.47385 D44 1.91602 -0.00031 0.00000 -0.05249 -0.05224 1.86378 Item Value Threshold Converged? Maximum Force 0.005734 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.231691 0.001800 NO RMS Displacement 0.065295 0.001200 NO Predicted change in Energy=-4.900831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476353 -0.948357 0.218580 2 6 0 -1.315016 -2.047398 0.337558 3 6 0 -0.752184 -3.414547 0.301312 4 6 0 0.534138 -3.551721 -0.433602 5 6 0 1.053343 -2.298755 -1.047167 6 6 0 0.742582 -1.069522 -0.482235 7 1 0 -0.808425 0.037996 0.548597 8 1 0 -2.295488 -1.936781 0.804717 9 1 0 1.863231 -2.396871 -1.772434 10 1 0 1.340267 -0.188231 -0.693574 11 8 0 -0.384768 -2.334815 -2.360987 12 16 0 -1.770424 -2.107196 -1.917889 13 8 0 -2.594303 -0.956216 -2.112396 14 6 0 1.216124 -4.699857 -0.546717 15 1 0 2.150282 -4.787323 -1.083134 16 1 0 0.890126 -5.633523 -0.110075 17 6 0 -1.362869 -4.436834 0.918042 18 1 0 -0.978949 -5.445614 0.926617 19 1 0 -2.286607 -4.333810 1.466708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387589 0.000000 3 C 2.482946 1.478915 0.000000 4 C 2.867741 2.505404 1.487797 0.000000 5 C 2.401179 2.754954 2.514621 1.488610 0.000000 6 C 1.411249 2.421160 2.889189 2.491410 1.388068 7 H 1.091822 2.156395 3.461844 3.956420 3.387189 8 H 2.151695 1.091695 2.195221 3.485434 3.843848 9 H 3.396466 3.830856 3.489482 2.211931 1.091585 10 H 2.170236 3.401510 3.972061 3.468501 2.159089 11 O 2.929986 2.868818 2.896317 2.457653 1.948226 12 S 2.753548 2.301742 2.769627 3.098511 2.961167 13 O 3.149480 2.971453 3.906761 4.397970 4.030192 14 C 4.186157 3.771492 2.499082 1.340192 2.458097 15 H 4.830251 4.640457 3.496500 2.135538 2.719842 16 H 4.891427 4.233594 2.791107 2.136655 3.467775 17 C 3.666692 2.459401 1.341030 2.491787 3.777765 18 H 4.580310 3.465228 2.137209 2.779651 4.234237 19 H 4.036847 2.728854 2.134864 3.489906 4.649332 6 7 8 9 10 6 C 0.000000 7 H 2.166757 0.000000 8 H 3.411488 2.485296 0.000000 9 H 2.163867 4.295755 4.914095 0.000000 10 H 1.085618 2.492197 4.303605 2.513070 0.000000 11 O 2.530136 3.778279 3.719000 2.324595 3.219290 12 S 3.074584 3.407468 2.778006 3.648084 3.854578 13 O 3.715517 3.355399 3.091981 4.696879 4.252494 14 C 3.661657 5.267425 4.668231 2.687912 4.515722 15 H 4.020539 5.890687 5.608425 2.504355 4.686099 16 H 4.581525 5.956933 4.964965 3.766469 5.494935 17 C 4.210996 4.524157 2.670746 4.669886 5.287238 18 H 4.909044 5.499269 3.749672 4.965652 5.970248 19 H 4.861064 4.705384 2.486776 5.609361 5.916660 11 12 13 14 15 11 O 0.000000 12 S 1.472477 0.000000 13 O 2.616176 1.428763 0.000000 14 C 3.383468 4.185866 5.566467 0.000000 15 H 3.751557 4.822016 6.184484 1.080761 0.000000 16 H 4.192068 4.773018 6.166663 1.081048 1.803023 17 C 4.015868 3.692671 4.776472 2.977567 4.058298 18 H 4.564916 4.456757 5.656824 2.746855 3.776842 19 H 4.718498 4.084085 4.930801 4.056722 5.137446 16 17 18 19 16 H 0.000000 17 C 2.750468 0.000000 18 H 2.145572 1.079401 0.000000 19 H 3.777186 1.079324 1.799382 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580048 -0.302106 -1.740734 2 6 0 -0.205321 0.866688 -1.093504 3 6 0 1.063546 0.918155 -0.335535 4 6 0 1.548965 -0.390931 0.178472 5 6 0 0.673823 -1.556926 -0.122435 6 6 0 -0.128266 -1.547833 -1.255265 7 1 0 -1.322721 -0.276653 -2.540650 8 1 0 -0.620080 1.824278 -1.414116 9 1 0 0.873691 -2.483494 0.418934 10 1 0 -0.520275 -2.470431 -1.672049 11 8 0 -0.662112 -0.889322 1.128631 12 16 0 -1.393515 0.347876 0.808349 13 8 0 -2.751986 0.502221 0.393504 14 6 0 2.693679 -0.554376 0.855991 15 1 0 3.036357 -1.510890 1.224360 16 1 0 3.370335 0.255778 1.089335 17 6 0 1.725225 2.071381 -0.160574 18 1 0 2.659593 2.149674 0.374152 19 1 0 1.382501 3.018225 -0.549121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5507718 0.9408039 0.8618517 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 347.7302362232 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999247 0.037320 -0.003753 -0.009905 Ang= 4.45 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) = 0.649281543440E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 1.0002 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 -0.000631250 0.000320585 0.000129242 2 6 -0.000088111 -0.000899825 0.000218870 3 6 0.000204075 0.000715698 0.000417084 4 6 0.000399364 0.000220274 -0.000043752 5 6 -0.000311655 -0.000104703 -0.000194186 6 6 0.000975521 -0.000005325 -0.000140569 7 1 0.000068396 0.000120842 0.000183090 8 1 -0.000045179 -0.000015594 -0.000009525 9 1 0.000079251 -0.000108436 0.000072386 10 1 -0.000065505 0.000037746 -0.000091224 11 8 -0.001298869 0.000119589 -0.000150563 12 16 0.001739192 -0.000855674 0.000077692 13 8 -0.000491004 0.000761485 -0.000311570 14 6 -0.000226021 0.000122168 0.000175700 15 1 -0.000065166 -0.000022656 -0.000162205 16 1 0.000066515 0.000011377 0.000170786 17 6 -0.000291631 -0.000412548 -0.000399148 18 1 -0.000006806 0.000004588 0.000075788 19 1 -0.000011118 -0.000009592 -0.000017898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739192 RMS 0.000429574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259531 RMS 0.000238672 Search for a saddle point. Step number 26 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04548 0.00090 0.00977 0.01095 0.01328 Eigenvalues --- 0.01452 0.01815 0.02139 0.02392 0.02714 Eigenvalues --- 0.02957 0.03489 0.03755 0.04213 0.05566 Eigenvalues --- 0.08451 0.08970 0.09324 0.10117 0.10356 Eigenvalues --- 0.10738 0.10806 0.10996 0.12154 0.12536 Eigenvalues --- 0.14241 0.16367 0.17020 0.18799 0.19258 Eigenvalues --- 0.23022 0.26429 0.26452 0.26542 0.26745 Eigenvalues --- 0.27478 0.27579 0.28088 0.28558 0.34430 Eigenvalues --- 0.36840 0.38009 0.42384 0.44057 0.51256 Eigenvalues --- 0.54116 0.62949 0.66792 0.70116 0.75942 Eigenvalues --- 3.00654 Eigenvectors required to have negative eigenvalues: R13 R9 R15 D3 D1 1 -0.59839 -0.33372 0.24331 0.21638 0.21586 D36 D9 D10 D23 D35 1 -0.18578 -0.18473 -0.16828 0.16476 -0.15158 RFO step: Lambda0=5.432626290D-06 Lambda=-2.16558277D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08066057 RMS(Int)= 0.00163947 Iteration 2 RMS(Cart)= 0.00275534 RMS(Int)= 0.00030166 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00030165 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62216 0.00049 0.00000 0.00615 0.00628 2.62845 R2 2.66688 0.00095 0.00000 0.00209 0.00230 2.66918 R3 2.06324 0.00014 0.00000 0.00101 0.00101 2.06425 R4 2.79474 -0.00050 0.00000 -0.00476 -0.00478 2.78996 R5 2.06300 0.00003 0.00000 0.00053 0.00053 2.06354 R6 2.81153 0.00002 0.00000 0.00240 0.00219 2.81372 R7 2.53418 0.00030 0.00000 0.00226 0.00226 2.53644 R8 2.81307 -0.00018 0.00000 -0.00096 -0.00116 2.81191 R9 4.64429 0.00019 0.00000 0.02672 0.02635 4.67065 R10 2.53260 -0.00022 0.00000 -0.00161 -0.00161 2.53098 R11 2.62307 0.00014 0.00000 0.00543 0.00550 2.62857 R12 2.06280 0.00002 0.00000 0.00019 0.00019 2.06299 R13 3.68161 0.00014 0.00000 -0.03139 -0.03090 3.65072 R14 2.05152 0.00001 0.00000 -0.00113 -0.00113 2.05039 R15 2.78258 -0.00126 0.00000 -0.00231 -0.00231 2.78027 R16 2.69997 0.00094 0.00000 0.00950 0.00950 2.70947 R17 2.04234 0.00003 0.00000 0.00044 0.00044 2.04278 R18 2.04288 0.00004 0.00000 0.00086 0.00086 2.04374 R19 2.03977 -0.00001 0.00000 -0.00057 -0.00057 2.03921 R20 2.03963 0.00000 0.00000 -0.00008 -0.00008 2.03954 A1 2.09049 -0.00009 0.00000 -0.00222 -0.00245 2.08804 A2 2.10110 0.00010 0.00000 0.00247 0.00258 2.10368 A3 2.08330 0.00001 0.00000 0.00027 0.00040 2.08370 A4 2.09448 -0.00009 0.00000 0.00855 0.00807 2.10255 A5 2.09354 0.00009 0.00000 -0.00333 -0.00313 2.09041 A6 2.03304 0.00001 0.00000 -0.00162 -0.00140 2.03164 A7 2.01128 0.00017 0.00000 -0.00257 -0.00382 2.00745 A8 2.11780 0.00004 0.00000 0.00703 0.00720 2.12499 A9 2.15388 -0.00021 0.00000 -0.00354 -0.00336 2.15052 A10 2.01257 0.00023 0.00000 0.00029 -0.00113 2.01145 A11 1.58926 0.00021 0.00000 -0.03152 -0.03171 1.55756 A12 2.16595 -0.00038 0.00000 -0.00489 -0.00479 2.16116 A13 2.10459 0.00015 0.00000 0.00435 0.00544 2.11004 A14 2.15109 -0.00003 0.00000 0.07123 0.07127 2.22235 A15 2.09388 -0.00011 0.00000 -0.01361 -0.01444 2.07944 A16 2.04539 -0.00008 0.00000 0.00276 0.00315 2.04854 A17 2.11311 0.00016 0.00000 0.00514 0.00531 2.11841 A18 1.69672 0.00017 0.00000 0.01125 0.01156 1.70829 A19 1.66890 -0.00012 0.00000 -0.01328 -0.01328 1.65562 A20 2.06180 -0.00014 0.00000 -0.00252 -0.00281 2.05899 A21 2.09728 0.00007 0.00000 0.00168 0.00182 2.09911 A22 2.11345 0.00007 0.00000 0.00209 0.00221 2.11566 A23 1.76440 0.00007 0.00000 0.00991 0.00993 1.77433 A24 2.08157 -0.00007 0.00000 -0.00216 -0.00203 2.07953 A25 2.24747 -0.00035 0.00000 -0.01816 -0.01816 2.22930 A26 2.15444 -0.00001 0.00000 0.00032 0.00032 2.15476 A27 2.15598 -0.00001 0.00000 -0.00055 -0.00055 2.15543 A28 1.97276 0.00002 0.00000 0.00023 0.00023 1.97299 A29 2.15810 0.00006 0.00000 0.00193 0.00191 2.16002 A30 2.15407 -0.00002 0.00000 -0.00069 -0.00070 2.15337 A31 1.97097 -0.00003 0.00000 -0.00132 -0.00134 1.96963 D1 0.47454 -0.00005 0.00000 -0.00389 -0.00407 0.47047 D2 -3.05129 -0.00001 0.00000 0.00641 0.00632 -3.04497 D3 -2.80592 0.00007 0.00000 0.00047 0.00038 -2.80554 D4 -0.04856 0.00011 0.00000 0.01077 0.01077 -0.03779 D5 0.01258 0.00005 0.00000 -0.01193 -0.01194 0.00065 D6 2.99958 0.00007 0.00000 -0.00278 -0.00267 2.99691 D7 -2.99157 -0.00007 0.00000 -0.01642 -0.01652 -3.00808 D8 -0.00457 -0.00005 0.00000 -0.00727 -0.00725 -0.01182 D9 -0.45070 0.00001 0.00000 0.06337 0.06338 -0.38733 D10 2.66841 0.00016 0.00000 0.10768 0.10787 2.77628 D11 3.06224 -0.00004 0.00000 0.05388 0.05378 3.11602 D12 -0.10183 0.00011 0.00000 0.09819 0.09827 -0.00356 D13 -0.01968 -0.00006 0.00000 -0.10031 -0.10045 -0.12013 D14 -0.86202 -0.00010 0.00000 -0.05874 -0.05861 -0.92062 D15 3.10978 -0.00001 0.00000 -0.12363 -0.12351 2.98626 D16 -3.13828 -0.00022 0.00000 -0.14580 -0.14582 2.99908 D17 2.30257 -0.00026 0.00000 -0.10422 -0.10398 2.19859 D18 -0.00882 -0.00017 0.00000 -0.16911 -0.16888 -0.17770 D19 -3.12701 -0.00003 0.00000 -0.02304 -0.02312 3.13305 D20 0.00383 -0.00006 0.00000 -0.03323 -0.03331 -0.02948 D21 -0.00977 0.00013 0.00000 0.02500 0.02508 0.01530 D22 3.12106 0.00010 0.00000 0.01481 0.01489 3.13596 D23 0.49308 0.00015 0.00000 0.08707 0.08709 0.58017 D24 -2.90976 0.00001 0.00000 0.06423 0.06440 -2.84536 D25 -2.63684 0.00010 0.00000 0.10956 0.10949 -2.52735 D26 0.24351 -0.00003 0.00000 0.08672 0.08680 0.33031 D27 -0.04730 0.00029 0.00000 0.05215 0.05212 0.00482 D28 2.27481 -0.00005 0.00000 0.06213 0.06236 2.33717 D29 -3.14120 -0.00015 0.00000 -0.00137 -0.00117 3.14082 D30 -0.00128 -0.00015 0.00000 0.00008 0.00028 -0.00099 D31 -0.01235 -0.00010 0.00000 -0.02588 -0.02552 -0.03787 D32 3.12757 -0.00010 0.00000 -0.02443 -0.02407 3.10350 D33 1.08130 -0.00005 0.00000 -0.02396 -0.02452 1.05677 D34 -2.06196 -0.00005 0.00000 -0.02251 -0.02307 -2.08504 D35 -0.50329 -0.00002 0.00000 -0.02732 -0.02697 -0.53026 D36 2.79440 -0.00004 0.00000 -0.03652 -0.03629 2.75811 D37 2.90985 0.00016 0.00000 -0.00307 -0.00285 2.90700 D38 -0.07564 0.00014 0.00000 -0.01227 -0.01217 -0.08782 D39 1.14631 0.00016 0.00000 0.00432 0.00427 1.15058 D40 -1.83918 0.00014 0.00000 -0.00488 -0.00505 -1.84423 D41 -0.90961 0.00025 0.00000 0.02740 0.02742 -0.88218 D42 -3.04516 0.00008 0.00000 0.02272 0.02260 -3.02256 D43 2.47385 0.00014 0.00000 -0.01257 -0.01274 2.46110 D44 1.86378 0.00016 0.00000 -0.01464 -0.01446 1.84931 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.303525 0.001800 NO RMS Displacement 0.080639 0.001200 NO Predicted change in Energy=-1.253283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443592 -0.947919 0.226210 2 6 0 -1.287567 -2.043871 0.371933 3 6 0 -0.750845 -3.417207 0.297173 4 6 0 0.543529 -3.548875 -0.426881 5 6 0 1.021594 -2.312183 -1.102296 6 6 0 0.743704 -1.076108 -0.528084 7 1 0 -0.749145 0.038889 0.581297 8 1 0 -2.248551 -1.924871 0.876673 9 1 0 1.794539 -2.423668 -1.865125 10 1 0 1.340458 -0.200572 -0.761724 11 8 0 -0.450388 -2.360273 -2.352538 12 16 0 -1.812885 -2.092944 -1.865986 13 8 0 -2.599867 -0.911244 -2.065967 14 6 0 1.271751 -4.672615 -0.453892 15 1 0 2.210615 -4.761837 -0.982209 16 1 0 0.981546 -5.584191 0.050543 17 6 0 -1.407520 -4.461953 0.825237 18 1 0 -1.049388 -5.479001 0.782655 19 1 0 -2.343279 -4.368931 1.354903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390913 0.000000 3 C 2.489342 1.476385 0.000000 4 C 2.857606 2.501210 1.488957 0.000000 5 C 2.402689 2.752738 2.514186 1.487999 0.000000 6 C 1.412468 2.423356 2.897494 2.482920 1.390979 7 H 1.092354 2.161393 3.467755 3.944550 3.390802 8 H 2.153001 1.091978 2.192262 3.483153 3.841898 9 H 3.400110 3.827277 3.484485 2.213519 1.091687 10 H 2.171952 3.404327 3.980145 3.458085 2.162537 11 O 2.940192 2.867703 2.868511 2.471599 1.931877 12 S 2.750151 2.299271 2.749702 3.121449 2.943732 13 O 3.147212 2.991376 3.909369 4.418670 4.000784 14 C 4.156718 3.760637 2.496205 1.339339 2.460619 15 H 4.801152 4.632312 3.495010 2.135144 2.725618 16 H 4.853545 4.217349 2.785287 2.135955 3.469392 17 C 3.692753 2.463127 1.342225 2.491606 3.773259 18 H 4.605142 3.467786 2.139116 2.779522 4.227380 19 H 4.072602 2.736177 2.135514 3.490115 4.646548 6 7 8 9 10 6 C 0.000000 7 H 2.168535 0.000000 8 H 3.412819 2.488336 0.000000 9 H 2.169758 4.303428 4.910482 0.000000 10 H 1.085019 2.495493 4.305640 2.523062 0.000000 11 O 2.530527 3.801660 3.721662 2.298106 3.225233 12 S 3.059425 3.415472 2.782127 3.622553 3.839797 13 O 3.683983 3.366888 3.132091 4.651728 4.210970 14 C 3.635822 5.230096 4.659724 2.706040 4.483152 15 H 3.992825 5.852495 5.602498 2.533712 4.648755 16 H 4.551284 5.907285 4.950419 3.784131 5.456368 17 C 4.233578 4.555276 2.673344 4.652509 5.313115 18 H 4.931398 5.529720 3.752156 4.943048 5.996523 19 H 4.890581 4.750643 2.492210 5.592331 5.951911 11 12 13 14 15 11 O 0.000000 12 S 1.471256 0.000000 13 O 2.608077 1.433788 0.000000 14 C 3.452180 4.261888 5.633482 0.000000 15 H 3.837480 4.908422 6.256384 1.080993 0.000000 16 H 4.268359 4.865258 6.256403 1.081501 1.803733 17 C 3.928284 3.608214 4.731626 2.976414 4.055575 18 H 4.462589 4.366189 5.602056 2.750817 3.775803 19 H 4.621998 3.979393 4.870708 4.053690 5.133655 16 17 18 19 16 H 0.000000 17 C 2.750856 0.000000 18 H 2.161423 1.079101 0.000000 19 H 3.772622 1.079280 1.798298 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564558 -0.439501 -1.716564 2 6 0 -0.201416 0.781868 -1.158867 3 6 0 1.046501 0.907723 -0.380038 4 6 0 1.567856 -0.367668 0.184373 5 6 0 0.675921 -1.546992 0.017677 6 6 0 -0.118847 -1.639771 -1.120110 7 1 0 -1.289657 -0.483372 -2.532373 8 1 0 -0.617343 1.707334 -1.562516 9 1 0 0.872082 -2.417543 0.646520 10 1 0 -0.501869 -2.595587 -1.462128 11 8 0 -0.645624 -0.783836 1.202270 12 16 0 -1.401437 0.400254 0.764923 13 8 0 -2.769719 0.460364 0.340728 14 6 0 2.766596 -0.489225 0.769245 15 1 0 3.138980 -1.418206 1.177742 16 1 0 3.461938 0.331473 0.881479 17 6 0 1.639343 2.095682 -0.182909 18 1 0 2.546638 2.225949 0.386570 19 1 0 1.266579 3.020972 -0.594890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5716151 0.9433415 0.8558756 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 347.8433044360 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999501 0.030573 -0.001260 -0.007845 Ang= 3.62 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) = 0.653601560725E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0002 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 0.001554472 -0.001351127 -0.000828413 2 6 -0.000472853 0.001910652 -0.000545780 3 6 -0.000526852 -0.001419793 -0.001658129 4 6 -0.000361209 -0.000446484 0.001578494 5 6 -0.000938177 0.000496181 -0.001246238 6 6 -0.001371646 -0.000021332 0.001378710 7 1 -0.000047440 -0.000477513 -0.000151352 8 1 0.000133591 0.000108601 0.000049117 9 1 0.000338643 0.000054871 0.000438647 10 1 -0.000265227 0.000057864 -0.000418089 11 8 0.003598152 -0.000548829 0.000516761 12 16 -0.004180847 0.003019316 0.000127487 13 8 0.001433000 -0.002519843 0.001055995 14 6 0.000259133 -0.000286266 -0.000737781 15 1 -0.000067975 -0.000021647 0.000006500 16 1 0.000121566 0.000147235 0.000057596 17 6 0.000739825 0.001211919 0.000632464 18 1 0.000077872 0.000049617 -0.000174574 19 1 -0.000024028 0.000036577 -0.000081414 ------------------------------------------------------------------- Cartesian Forces: Max 0.004180847 RMS 0.001163160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003026855 RMS 0.000665431 Search for a saddle point. Step number 27 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 19 20 21 22 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04719 0.00206 0.00898 0.01073 0.01248 Eigenvalues --- 0.01493 0.01766 0.02177 0.02377 0.02785 Eigenvalues --- 0.03049 0.03569 0.03772 0.04215 0.05488 Eigenvalues --- 0.08450 0.08900 0.09316 0.10025 0.10377 Eigenvalues --- 0.10729 0.10818 0.10964 0.12171 0.12483 Eigenvalues --- 0.14138 0.16159 0.17169 0.18697 0.19235 Eigenvalues --- 0.22881 0.26424 0.26448 0.26540 0.26747 Eigenvalues --- 0.27476 0.27576 0.28064 0.28581 0.34398 Eigenvalues --- 0.36772 0.37890 0.42390 0.43938 0.51157 Eigenvalues --- 0.54046 0.62927 0.66780 0.70109 0.75848 Eigenvalues --- 3.00223 Eigenvectors required to have negative eigenvalues: R13 R9 R15 D3 D1 1 -0.60542 -0.33943 0.23547 0.20897 0.20814 D36 D23 D9 A25 D35 1 -0.17932 0.17824 -0.16087 -0.15261 -0.14930 RFO step: Lambda0=5.042968274D-05 Lambda=-2.34017834D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03843892 RMS(Int)= 0.00039022 Iteration 2 RMS(Cart)= 0.00066257 RMS(Int)= 0.00007122 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62845 -0.00134 0.00000 -0.00519 -0.00516 2.62328 R2 2.66918 -0.00224 0.00000 -0.00114 -0.00111 2.66807 R3 2.06425 -0.00047 0.00000 -0.00071 -0.00071 2.06354 R4 2.78996 0.00068 0.00000 0.00306 0.00307 2.79303 R5 2.06354 -0.00008 0.00000 -0.00060 -0.00060 2.06293 R6 2.81372 -0.00037 0.00000 -0.00140 -0.00144 2.81228 R7 2.53644 -0.00125 0.00000 -0.00181 -0.00181 2.53463 R8 2.81191 0.00044 0.00000 0.00115 0.00111 2.81302 R9 4.67065 -0.00080 0.00000 -0.01073 -0.01082 4.65982 R10 2.53098 0.00032 0.00000 0.00082 0.00082 2.53180 R11 2.62857 -0.00048 0.00000 -0.00415 -0.00414 2.62443 R12 2.06299 -0.00007 0.00000 -0.00022 -0.00022 2.06277 R13 3.65072 -0.00100 0.00000 0.01929 0.01941 3.67012 R14 2.05039 -0.00001 0.00000 0.00064 0.00064 2.05103 R15 2.78027 0.00303 0.00000 0.00082 0.00082 2.78109 R16 2.70947 -0.00301 0.00000 -0.00745 -0.00745 2.70201 R17 2.04278 -0.00006 0.00000 -0.00030 -0.00030 2.04248 R18 2.04374 -0.00013 0.00000 -0.00065 -0.00065 2.04309 R19 2.03921 -0.00001 0.00000 0.00038 0.00038 2.03958 R20 2.03954 -0.00002 0.00000 -0.00003 -0.00003 2.03951 A1 2.08804 0.00057 0.00000 0.00330 0.00326 2.09129 A2 2.10368 -0.00050 0.00000 -0.00279 -0.00277 2.10091 A3 2.08370 -0.00011 0.00000 -0.00072 -0.00069 2.08300 A4 2.10255 -0.00026 0.00000 -0.00422 -0.00429 2.09826 A5 2.09041 -0.00001 0.00000 0.00215 0.00218 2.09260 A6 2.03164 0.00021 0.00000 0.00122 0.00125 2.03289 A7 2.00745 0.00000 0.00000 0.00308 0.00282 2.01027 A8 2.12499 -0.00032 0.00000 -0.00459 -0.00460 2.12039 A9 2.15052 0.00032 0.00000 0.00202 0.00201 2.15253 A10 2.01145 -0.00066 0.00000 0.00100 0.00068 2.01213 A11 1.55756 -0.00106 0.00000 0.01411 0.01406 1.57162 A12 2.16116 0.00086 0.00000 0.00291 0.00289 2.16406 A13 2.11004 -0.00019 0.00000 -0.00353 -0.00326 2.10678 A14 2.22235 0.00048 0.00000 -0.03525 -0.03525 2.18711 A15 2.07944 0.00010 0.00000 0.00829 0.00809 2.08753 A16 2.04854 0.00021 0.00000 -0.00298 -0.00287 2.04567 A17 2.11841 -0.00031 0.00000 -0.00269 -0.00265 2.11576 A18 1.70829 -0.00075 0.00000 -0.00657 -0.00649 1.70180 A19 1.65562 0.00091 0.00000 0.00955 0.00955 1.66517 A20 2.05899 0.00011 0.00000 0.00087 0.00080 2.05979 A21 2.09911 -0.00008 0.00000 -0.00109 -0.00108 2.09803 A22 2.11566 -0.00008 0.00000 -0.00117 -0.00116 2.11450 A23 1.77433 -0.00096 0.00000 -0.00422 -0.00419 1.77014 A24 2.07953 -0.00055 0.00000 0.00230 0.00236 2.08189 A25 2.22930 0.00139 0.00000 0.01312 0.01312 2.24242 A26 2.15476 0.00001 0.00000 -0.00023 -0.00023 2.15453 A27 2.15543 0.00001 0.00000 0.00025 0.00025 2.15568 A28 1.97299 -0.00002 0.00000 -0.00002 -0.00002 1.97297 A29 2.16002 -0.00019 0.00000 -0.00172 -0.00173 2.15829 A30 2.15337 0.00005 0.00000 0.00054 0.00054 2.15391 A31 1.96963 0.00015 0.00000 0.00129 0.00128 1.97092 D1 0.47047 0.00029 0.00000 -0.00013 -0.00016 0.47030 D2 -3.04497 0.00017 0.00000 -0.00248 -0.00250 -3.04746 D3 -2.80554 -0.00006 0.00000 -0.00197 -0.00198 -2.80752 D4 -0.03779 -0.00018 0.00000 -0.00432 -0.00432 -0.04211 D5 0.00065 -0.00027 0.00000 0.00356 0.00356 0.00420 D6 2.99691 -0.00063 0.00000 -0.00719 -0.00717 2.98974 D7 -3.00808 0.00010 0.00000 0.00554 0.00553 -3.00256 D8 -0.01182 -0.00025 0.00000 -0.00521 -0.00520 -0.01702 D9 -0.38733 0.00007 0.00000 -0.02565 -0.02565 -0.41297 D10 2.77628 -0.00017 0.00000 -0.05102 -0.05097 2.72531 D11 3.11602 0.00023 0.00000 -0.02361 -0.02364 3.09238 D12 -0.00356 -0.00002 0.00000 -0.04899 -0.04896 -0.05252 D13 -0.12013 -0.00010 0.00000 0.04564 0.04559 -0.07454 D14 -0.92062 0.00044 0.00000 0.02471 0.02472 -0.89590 D15 2.98626 0.00020 0.00000 0.05799 0.05802 3.04428 D16 2.99908 0.00013 0.00000 0.07133 0.07134 3.07043 D17 2.19859 0.00068 0.00000 0.05041 0.05047 2.24906 D18 -0.17770 0.00043 0.00000 0.08368 0.08377 -0.09394 D19 3.13305 0.00004 0.00000 0.01210 0.01207 -3.13807 D20 -0.02948 0.00019 0.00000 0.01936 0.01933 -0.01015 D21 0.01530 -0.00022 0.00000 -0.01539 -0.01536 -0.00006 D22 3.13596 -0.00006 0.00000 -0.00813 -0.00810 3.12786 D23 0.58017 0.00011 0.00000 -0.04268 -0.04266 0.53750 D24 -2.84536 0.00005 0.00000 -0.03329 -0.03325 -2.87861 D25 -2.52735 -0.00021 0.00000 -0.05477 -0.05478 -2.58213 D26 0.33031 -0.00026 0.00000 -0.04539 -0.04537 0.28494 D27 0.00482 -0.00009 0.00000 -0.02655 -0.02654 -0.02172 D28 2.33717 0.00040 0.00000 -0.03263 -0.03253 2.30464 D29 3.14082 -0.00018 0.00000 -0.00514 -0.00508 3.13573 D30 -0.00099 -0.00025 0.00000 -0.00666 -0.00661 -0.00761 D31 -0.03787 0.00013 0.00000 0.00798 0.00807 -0.02981 D32 3.10350 0.00006 0.00000 0.00645 0.00654 3.11004 D33 1.05677 0.00000 0.00000 0.00895 0.00881 1.06559 D34 -2.08504 -0.00007 0.00000 0.00743 0.00728 -2.07775 D35 -0.53026 -0.00017 0.00000 0.01617 0.01626 -0.51399 D36 2.75811 0.00019 0.00000 0.02702 0.02708 2.78520 D37 2.90700 -0.00020 0.00000 0.00635 0.00640 2.91340 D38 -0.08782 0.00016 0.00000 0.01720 0.01722 -0.07059 D39 1.15058 -0.00073 0.00000 -0.00016 -0.00017 1.15041 D40 -1.84423 -0.00036 0.00000 0.01069 0.01065 -1.83358 D41 -0.88218 -0.00073 0.00000 -0.01517 -0.01520 -0.89739 D42 -3.02256 -0.00047 0.00000 -0.01326 -0.01331 -3.03586 D43 2.46110 -0.00052 0.00000 0.00242 0.00238 2.46348 D44 1.84931 -0.00042 0.00000 0.00346 0.00351 1.85283 Item Value Threshold Converged? Maximum Force 0.003027 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.140592 0.001800 NO RMS Displacement 0.038470 0.001200 NO Predicted change in Energy=-9.659991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458126 -0.948527 0.223377 2 6 0 -1.300147 -2.044045 0.357126 3 6 0 -0.751956 -3.415343 0.297656 4 6 0 0.539549 -3.549958 -0.429404 5 6 0 1.039073 -2.304685 -1.074122 6 6 0 0.744459 -1.072161 -0.505949 7 1 0 -0.776415 0.037758 0.567404 8 1 0 -2.270281 -1.928424 0.844145 9 1 0 1.832667 -2.410555 -1.816094 10 1 0 1.337093 -0.192228 -0.735083 11 8 0 -0.418111 -2.347309 -2.357369 12 16 0 -1.793032 -2.101343 -1.893722 13 8 0 -2.601427 -0.937453 -2.084274 14 6 0 1.245239 -4.686715 -0.498537 15 1 0 2.180042 -4.775934 -1.033687 16 1 0 0.939680 -5.608785 -0.023855 17 6 0 -1.387591 -4.449317 0.868505 18 1 0 -1.018014 -5.463185 0.849227 19 1 0 -2.317995 -4.351167 1.406576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388181 0.000000 3 C 2.485364 1.478008 0.000000 4 C 2.861629 2.504174 1.488195 0.000000 5 C 2.400890 2.754696 2.514581 1.488586 0.000000 6 C 1.411882 2.422781 2.894053 2.487434 1.388789 7 H 1.091980 2.156945 3.463707 3.949316 3.387867 8 H 2.151617 1.091658 2.194285 3.485175 3.843585 9 H 3.397748 3.830369 3.486805 2.212081 1.091568 10 H 2.171046 3.402525 3.977329 3.464660 2.160148 11 O 2.935718 2.870268 2.881199 2.465873 1.942145 12 S 2.755552 2.304894 2.759089 3.111857 2.955320 13 O 3.149463 2.979649 3.903085 4.407892 4.017832 14 C 4.170930 3.767605 2.497818 1.339773 2.459241 15 H 4.815515 4.637811 3.495754 2.135273 2.722226 16 H 4.871651 4.227215 2.788582 2.136198 3.468431 17 C 3.679079 2.460587 1.341269 2.491442 3.776499 18 H 4.592091 3.465875 2.137446 2.778730 4.231666 19 H 4.054261 2.731332 2.134935 3.489745 4.648855 6 7 8 9 10 6 C 0.000000 7 H 2.167271 0.000000 8 H 3.412418 2.484772 0.000000 9 H 2.166096 4.299140 4.913603 0.000000 10 H 1.085356 2.493247 4.303659 2.516973 0.000000 11 O 2.530875 3.790940 3.722323 2.315811 3.218218 12 S 3.069852 3.415612 2.784526 3.639688 3.845107 13 O 3.701920 3.363496 3.109231 4.680079 4.229375 14 C 3.649087 5.248233 4.665816 2.694797 4.501644 15 H 4.007162 5.871606 5.607133 2.515522 4.670127 16 H 4.566343 5.931106 4.960074 3.773357 5.477488 17 C 4.223736 4.538506 2.671074 4.661940 5.302660 18 H 4.921779 5.513454 3.750032 4.954681 5.986615 19 H 4.877321 4.726874 2.487628 5.601747 5.936594 11 12 13 14 15 11 O 0.000000 12 S 1.471691 0.000000 13 O 2.613263 1.429844 0.000000 14 C 3.419767 4.226320 5.600747 0.000000 15 H 3.794833 4.866047 6.220942 1.080834 0.000000 16 H 4.233924 4.823512 6.213382 1.081158 1.803302 17 C 3.970465 3.647913 4.746103 2.976064 4.056232 18 H 4.511189 4.407540 5.620933 2.746213 3.774286 19 H 4.668221 4.028556 4.890789 4.054464 5.134943 16 17 18 19 16 H 0.000000 17 C 2.748975 0.000000 18 H 2.148496 1.079300 0.000000 19 H 3.773616 1.079261 1.799215 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570461 -0.381165 -1.728962 2 6 0 -0.205055 0.818364 -1.133434 3 6 0 1.051528 0.913081 -0.361076 4 6 0 1.559719 -0.375985 0.181857 5 6 0 0.678648 -1.553789 -0.047013 6 6 0 -0.120765 -1.602471 -1.181607 7 1 0 -1.303434 -0.395066 -2.538269 8 1 0 -0.622289 1.757731 -1.501160 9 1 0 0.881641 -2.450706 0.541081 10 1 0 -0.512896 -2.544235 -1.552163 11 8 0 -0.652381 -0.834032 1.170459 12 16 0 -1.398614 0.375390 0.787952 13 8 0 -2.759651 0.484010 0.363413 14 6 0 2.733419 -0.511981 0.813462 15 1 0 3.091618 -1.451876 1.209053 16 1 0 3.420624 0.306141 0.978774 17 6 0 1.674735 2.086615 -0.178225 18 1 0 2.594329 2.195622 0.376168 19 1 0 1.313888 3.020315 -0.581707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5596370 0.9422378 0.8588005 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 347.7735098369 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.013120 0.000540 0.003012 Ang= -1.54 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) = 0.644236165670E-02 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0002 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 0.000030953 0.000083118 -0.000021282 2 6 0.000001552 -0.000213896 -0.000048006 3 6 -0.000018003 0.000229125 -0.000314958 4 6 -0.000001282 0.000134842 0.000480243 5 6 -0.000140064 -0.000132843 -0.000298192 6 6 -0.000109197 -0.000135625 0.000026374 7 1 0.000018159 0.000017873 -0.000005332 8 1 -0.000014606 0.000010007 -0.000002051 9 1 0.000067894 0.000006210 0.000065515 10 1 -0.000025789 0.000026526 -0.000016056 11 8 0.000272785 -0.000072981 -0.000017615 12 16 -0.000013376 0.000208592 0.000237519 13 8 -0.000070986 -0.000046902 0.000015979 14 6 0.000028127 -0.000020144 -0.000232738 15 1 0.000004647 -0.000004891 0.000003490 16 1 0.000019701 -0.000009734 0.000027799 17 6 -0.000020888 -0.000052259 0.000080930 18 1 -0.000008411 -0.000012259 0.000033519 19 1 -0.000021217 -0.000014760 -0.000015139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480243 RMS 0.000124412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230175 RMS 0.000081701 Search for a saddle point. Step number 28 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04673 0.00204 0.00888 0.01062 0.01201 Eigenvalues --- 0.01398 0.01764 0.02221 0.02355 0.02735 Eigenvalues --- 0.03064 0.03516 0.03760 0.04223 0.05540 Eigenvalues --- 0.08450 0.08838 0.09315 0.10051 0.10370 Eigenvalues --- 0.10735 0.10811 0.10949 0.12154 0.12401 Eigenvalues --- 0.14013 0.16299 0.17103 0.18751 0.19260 Eigenvalues --- 0.22867 0.26425 0.26447 0.26540 0.26745 Eigenvalues --- 0.27475 0.27578 0.28074 0.28580 0.34321 Eigenvalues --- 0.36811 0.37921 0.42387 0.43968 0.51057 Eigenvalues --- 0.54126 0.62949 0.66785 0.70106 0.75867 Eigenvalues --- 3.00318 Eigenvectors required to have negative eigenvalues: R13 R9 R15 D1 D3 1 -0.61816 -0.33041 0.23504 0.20110 0.19984 D36 D23 D9 D35 D10 1 -0.19605 0.17444 -0.16555 -0.15650 -0.15544 RFO step: Lambda0=7.055421748D-07 Lambda=-2.51943060D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00353770 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62328 0.00003 0.00000 -0.00012 -0.00012 2.62316 R2 2.66807 -0.00006 0.00000 0.00049 0.00049 2.66856 R3 2.06354 0.00001 0.00000 0.00004 0.00004 2.06358 R4 2.79303 -0.00016 0.00000 -0.00030 -0.00030 2.79273 R5 2.06293 0.00001 0.00000 0.00012 0.00012 2.06306 R6 2.81228 -0.00005 0.00000 -0.00045 -0.00045 2.81183 R7 2.53463 0.00013 0.00000 0.00026 0.00026 2.53489 R8 2.81302 -0.00005 0.00000 -0.00013 -0.00013 2.81289 R9 4.65982 -0.00007 0.00000 -0.00003 -0.00003 4.65979 R10 2.53180 0.00007 0.00000 0.00016 0.00016 2.53197 R11 2.62443 -0.00004 0.00000 -0.00037 -0.00037 2.62406 R12 2.06277 0.00000 0.00000 0.00001 0.00001 2.06277 R13 3.67012 -0.00020 0.00000 0.00220 0.00220 3.67232 R14 2.05103 0.00001 0.00000 0.00007 0.00007 2.05109 R15 2.78109 0.00019 0.00000 -0.00052 -0.00052 2.78057 R16 2.70201 0.00000 0.00000 0.00002 0.00002 2.70204 R17 2.04248 0.00000 0.00000 0.00001 0.00001 2.04249 R18 2.04309 0.00001 0.00000 0.00006 0.00006 2.04316 R19 2.03958 0.00001 0.00000 -0.00003 -0.00003 2.03955 R20 2.03951 0.00001 0.00000 0.00007 0.00007 2.03957 A1 2.09129 -0.00005 0.00000 -0.00015 -0.00015 2.09114 A2 2.10091 0.00005 0.00000 0.00050 0.00050 2.10141 A3 2.08300 0.00000 0.00000 -0.00043 -0.00043 2.08257 A4 2.09826 -0.00001 0.00000 -0.00005 -0.00005 2.09821 A5 2.09260 0.00000 0.00000 0.00004 0.00004 2.09264 A6 2.03289 0.00001 0.00000 0.00016 0.00016 2.03305 A7 2.01027 0.00006 0.00000 0.00034 0.00034 2.01060 A8 2.12039 -0.00007 0.00000 -0.00035 -0.00035 2.12004 A9 2.15253 0.00001 0.00000 0.00000 0.00001 2.15253 A10 2.01213 -0.00002 0.00000 0.00020 0.00020 2.01232 A11 1.57162 -0.00017 0.00000 0.00112 0.00112 1.57274 A12 2.16406 0.00009 0.00000 0.00102 0.00102 2.16507 A13 2.10678 -0.00006 0.00000 -0.00117 -0.00117 2.10561 A14 2.18711 0.00010 0.00000 -0.00425 -0.00426 2.18285 A15 2.08753 -0.00005 0.00000 0.00062 0.00062 2.08815 A16 2.04567 0.00005 0.00000 -0.00037 -0.00037 2.04530 A17 2.11576 0.00000 0.00000 0.00003 0.00003 2.11580 A18 1.70180 -0.00023 0.00000 -0.00108 -0.00108 1.70071 A19 1.66517 0.00018 0.00000 0.00084 0.00084 1.66600 A20 2.05979 0.00006 0.00000 0.00021 0.00021 2.05999 A21 2.09803 -0.00006 0.00000 -0.00035 -0.00035 2.09768 A22 2.11450 -0.00001 0.00000 0.00010 0.00010 2.11460 A23 1.77014 -0.00023 0.00000 -0.00080 -0.00080 1.76934 A24 2.08189 -0.00021 0.00000 -0.00032 -0.00032 2.08157 A25 2.24242 0.00022 0.00000 0.00137 0.00137 2.24379 A26 2.15453 0.00000 0.00000 0.00005 0.00005 2.15459 A27 2.15568 0.00001 0.00000 0.00009 0.00009 2.15577 A28 1.97297 -0.00001 0.00000 -0.00014 -0.00014 1.97283 A29 2.15829 0.00003 0.00000 0.00039 0.00039 2.15868 A30 2.15391 0.00000 0.00000 -0.00006 -0.00006 2.15385 A31 1.97092 -0.00003 0.00000 -0.00033 -0.00033 1.97058 D1 0.47030 0.00002 0.00000 -0.00059 -0.00059 0.46972 D2 -3.04746 0.00002 0.00000 -0.00010 -0.00010 -3.04756 D3 -2.80752 -0.00001 0.00000 -0.00134 -0.00134 -2.80886 D4 -0.04211 0.00000 0.00000 -0.00085 -0.00085 -0.04296 D5 0.00420 -0.00001 0.00000 0.00060 0.00060 0.00481 D6 2.98974 -0.00005 0.00000 0.00026 0.00026 2.99000 D7 -3.00256 0.00001 0.00000 0.00127 0.00127 -3.00128 D8 -0.01702 -0.00002 0.00000 0.00093 0.00093 -0.01609 D9 -0.41297 0.00001 0.00000 -0.00177 -0.00177 -0.41475 D10 2.72531 0.00001 0.00000 -0.00316 -0.00316 2.72215 D11 3.09238 0.00000 0.00000 -0.00222 -0.00222 3.09016 D12 -0.05252 0.00001 0.00000 -0.00361 -0.00361 -0.05613 D13 -0.07454 -0.00005 0.00000 0.00370 0.00370 -0.07084 D14 -0.89590 0.00011 0.00000 0.00212 0.00212 -0.89378 D15 3.04428 0.00008 0.00000 0.00624 0.00624 3.05052 D16 3.07043 -0.00005 0.00000 0.00512 0.00512 3.07554 D17 2.24906 0.00010 0.00000 0.00354 0.00354 2.25260 D18 -0.09394 0.00008 0.00000 0.00766 0.00766 -0.08628 D19 -3.13807 0.00002 0.00000 0.00215 0.00215 -3.13592 D20 -0.01015 0.00002 0.00000 0.00183 0.00183 -0.00833 D21 -0.00006 0.00002 0.00000 0.00064 0.00064 0.00059 D22 3.12786 0.00003 0.00000 0.00032 0.00032 3.12818 D23 0.53750 0.00004 0.00000 -0.00377 -0.00377 0.53374 D24 -2.87861 0.00005 0.00000 -0.00265 -0.00265 -2.88126 D25 -2.58213 -0.00009 0.00000 -0.00625 -0.00625 -2.58838 D26 0.28494 -0.00008 0.00000 -0.00513 -0.00513 0.27981 D27 -0.02172 0.00020 0.00000 -0.00178 -0.00178 -0.02351 D28 2.30464 0.00022 0.00000 -0.00211 -0.00211 2.30253 D29 3.13573 -0.00007 0.00000 -0.00014 -0.00014 3.13560 D30 -0.00761 -0.00009 0.00000 -0.00077 -0.00077 -0.00837 D31 -0.02981 0.00007 0.00000 0.00256 0.00256 -0.02725 D32 3.11004 0.00005 0.00000 0.00193 0.00193 3.11197 D33 1.06559 0.00001 0.00000 0.00169 0.00169 1.06728 D34 -2.07775 -0.00001 0.00000 0.00106 0.00106 -2.07669 D35 -0.51399 -0.00001 0.00000 0.00155 0.00155 -0.51244 D36 2.78520 0.00003 0.00000 0.00194 0.00194 2.78714 D37 2.91340 -0.00003 0.00000 0.00045 0.00045 2.91385 D38 -0.07059 0.00001 0.00000 0.00084 0.00084 -0.06975 D39 1.15041 -0.00009 0.00000 0.00014 0.00014 1.15055 D40 -1.83358 -0.00005 0.00000 0.00053 0.00053 -1.83306 D41 -0.89739 -0.00005 0.00000 -0.00150 -0.00150 -0.89889 D42 -3.03586 -0.00005 0.00000 -0.00151 -0.00151 -3.03737 D43 2.46348 0.00000 0.00000 0.00122 0.00122 2.46469 D44 1.85283 0.00006 0.00000 0.00165 0.00165 1.85448 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.015248 0.001800 NO RMS Displacement 0.003538 0.001200 NO Predicted change in Energy=-9.069136D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459636 -0.948280 0.222972 2 6 0 -1.301075 -2.044223 0.356230 3 6 0 -0.751888 -3.415017 0.298310 4 6 0 0.539300 -3.549996 -0.428755 5 6 0 1.040726 -2.304424 -1.071257 6 6 0 0.744532 -1.071974 -0.504229 7 1 0 -0.779057 0.038465 0.564689 8 1 0 -2.272201 -1.928892 0.841485 9 1 0 1.836032 -2.410354 -1.811391 10 1 0 1.336938 -0.191706 -0.732833 11 8 0 -0.415402 -2.346260 -2.357488 12 16 0 -1.790755 -2.101822 -1.895190 13 8 0 -2.601747 -0.939704 -2.085624 14 6 0 1.243098 -4.687705 -0.502977 15 1 0 2.177731 -4.776193 -1.038555 16 1 0 0.936347 -5.611280 -0.031924 17 6 0 -1.386153 -4.448337 0.872188 18 1 0 -1.015430 -5.461827 0.856166 19 1 0 -2.316651 -4.349848 1.410103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388116 0.000000 3 C 2.485131 1.477849 0.000000 4 C 2.862087 2.504104 1.487955 0.000000 5 C 2.401092 2.754897 2.514478 1.488518 0.000000 6 C 1.412141 2.422843 2.893647 2.487651 1.388591 7 H 1.092001 2.157208 3.463846 3.949942 3.387781 8 H 2.151639 1.091722 2.194300 3.485114 3.843838 9 H 3.397997 3.830675 3.486763 2.211782 1.091572 10 H 2.171093 3.402497 3.976956 3.465082 2.160057 11 O 2.935145 2.870524 2.882486 2.465855 1.943308 12 S 2.754840 2.304777 2.759560 3.110755 2.955876 13 O 3.149337 2.978987 3.902857 4.407381 4.019827 14 C 4.172482 3.768163 2.498353 1.339860 2.458440 15 H 4.816645 4.638015 3.496095 2.135386 2.720935 16 H 4.874147 4.228548 2.789760 2.136355 3.467910 17 C 3.678357 2.460328 1.341409 2.491353 3.776650 18 H 4.591508 3.465768 2.137776 2.779084 4.232249 19 H 4.053202 2.730925 2.135058 3.489644 4.648966 6 7 8 9 10 6 C 0.000000 7 H 2.167253 0.000000 8 H 3.412614 2.485274 0.000000 9 H 2.165942 4.298972 4.913973 0.000000 10 H 1.085392 2.492785 4.303739 2.516899 0.000000 11 O 2.530577 3.789232 3.722274 2.317603 3.217499 12 S 3.069697 3.413995 2.784077 3.640851 3.844747 13 O 3.703497 3.362019 3.107260 4.683150 4.231168 14 C 3.649943 5.250305 4.666471 2.692554 4.502848 15 H 4.007593 5.873152 5.607456 2.512215 4.670965 16 H 4.567840 5.934490 4.961612 3.771188 5.479372 17 C 4.223052 4.538117 2.670885 4.662343 5.301907 18 H 4.921275 5.513079 3.749842 4.955621 5.986044 19 H 4.876471 4.726120 2.487233 5.602181 5.935573 11 12 13 14 15 11 O 0.000000 12 S 1.471417 0.000000 13 O 2.613889 1.429857 0.000000 14 C 3.416460 4.222478 5.597778 0.000000 15 H 3.790579 4.861581 6.217589 1.080839 0.000000 16 H 4.230345 4.819247 6.209623 1.081193 1.803251 17 C 3.973901 3.650783 4.747297 2.976799 4.057055 18 H 4.516011 4.411431 5.623177 2.747269 3.775757 19 H 4.671600 4.031768 4.891878 4.055347 5.135871 16 17 18 19 16 H 0.000000 17 C 2.750247 0.000000 18 H 2.149529 1.079284 0.000000 19 H 3.775267 1.079296 1.799032 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571877 -0.375506 -1.729729 2 6 0 -0.205442 0.821954 -1.130830 3 6 0 1.051919 0.913740 -0.359690 4 6 0 1.559323 -0.376450 0.180645 5 6 0 0.679385 -1.554032 -0.053226 6 6 0 -0.121173 -1.598773 -1.186932 7 1 0 -1.306659 -0.387289 -2.537456 8 1 0 -0.623150 1.762652 -1.494788 9 1 0 0.883522 -2.453074 0.531224 10 1 0 -0.513939 -2.539202 -1.560297 11 8 0 -0.652672 -0.838604 1.167526 12 16 0 -1.397846 0.372590 0.789650 13 8 0 -2.758882 0.485903 0.366293 14 6 0 2.730283 -0.514611 0.817033 15 1 0 3.087052 -1.455946 1.210502 16 1 0 3.416803 0.302914 0.988264 17 6 0 1.677385 2.086263 -0.177046 18 1 0 2.598704 2.193630 0.374766 19 1 0 1.316806 3.020970 -0.578524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587222 0.9422798 0.8590923 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 347.7699460045 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001304 -0.000043 0.000231 Ang= -0.15 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) = 0.644140162888E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0002 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 0.000054804 0.000034513 -0.000096677 2 6 0.000010346 -0.000009907 0.000017171 3 6 -0.000069756 -0.000055099 -0.000089886 4 6 0.000124534 0.000065290 0.000230774 5 6 -0.000043591 -0.000013647 -0.000155870 6 6 -0.000135238 -0.000107487 0.000059392 7 1 0.000010853 -0.000023904 0.000036270 8 1 0.000004865 0.000004977 -0.000003049 9 1 0.000046076 0.000034840 0.000042286 10 1 -0.000020855 0.000011303 -0.000007196 11 8 0.000158879 -0.000065053 -0.000112127 12 16 -0.000110820 0.000208828 0.000133254 13 8 0.000002269 -0.000090164 -0.000005052 14 6 -0.000052268 -0.000049730 -0.000063773 15 1 -0.000015251 -0.000002727 -0.000015221 16 1 0.000018506 0.000016001 0.000025751 17 6 0.000018482 0.000042493 0.000036178 18 1 0.000005982 0.000000400 -0.000014597 19 1 -0.000007818 -0.000000928 -0.000017628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230774 RMS 0.000073692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161456 RMS 0.000037652 Search for a saddle point. Step number 29 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04452 0.00190 0.00881 0.01089 0.01206 Eigenvalues --- 0.01418 0.01766 0.02226 0.02353 0.02657 Eigenvalues --- 0.02999 0.03491 0.03774 0.04232 0.05502 Eigenvalues --- 0.08450 0.08684 0.09312 0.10059 0.10372 Eigenvalues --- 0.10735 0.10814 0.10937 0.12162 0.12305 Eigenvalues --- 0.13931 0.16314 0.17094 0.18749 0.19264 Eigenvalues --- 0.22861 0.26424 0.26447 0.26540 0.26745 Eigenvalues --- 0.27474 0.27580 0.28073 0.28580 0.34182 Eigenvalues --- 0.36811 0.37965 0.42392 0.43957 0.50996 Eigenvalues --- 0.54145 0.62952 0.66786 0.70100 0.75876 Eigenvalues --- 3.00238 Eigenvectors required to have negative eigenvalues: R13 R9 R15 D1 D36 1 -0.62141 -0.33049 0.23027 0.20198 -0.19536 D3 D9 D10 D23 D35 1 0.19438 -0.17478 -0.16943 0.16605 -0.15609 RFO step: Lambda0=8.357785600D-08 Lambda=-6.98149606D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140244 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62316 -0.00003 0.00000 -0.00025 -0.00025 2.62291 R2 2.66856 -0.00009 0.00000 -0.00010 -0.00010 2.66846 R3 2.06358 -0.00001 0.00000 -0.00007 -0.00007 2.06351 R4 2.79273 -0.00003 0.00000 0.00005 0.00005 2.79278 R5 2.06306 -0.00001 0.00000 -0.00002 -0.00002 2.06304 R6 2.81183 0.00000 0.00000 0.00000 0.00000 2.81183 R7 2.53489 -0.00004 0.00000 -0.00008 -0.00008 2.53482 R8 2.81289 0.00001 0.00000 0.00012 0.00012 2.81301 R9 4.65979 0.00004 0.00000 0.00039 0.00039 4.66018 R10 2.53197 0.00001 0.00000 0.00004 0.00004 2.53200 R11 2.62406 -0.00003 0.00000 -0.00022 -0.00022 2.62384 R12 2.06277 0.00000 0.00000 -0.00005 -0.00005 2.06272 R13 3.67232 -0.00006 0.00000 0.00086 0.00086 3.67318 R14 2.05109 0.00000 0.00000 0.00009 0.00009 2.05118 R15 2.78057 0.00016 0.00000 0.00000 0.00000 2.78057 R16 2.70204 -0.00007 0.00000 -0.00038 -0.00038 2.70166 R17 2.04249 -0.00001 0.00000 -0.00001 -0.00001 2.04248 R18 2.04316 -0.00001 0.00000 -0.00005 -0.00005 2.04311 R19 2.03955 0.00000 0.00000 0.00004 0.00004 2.03959 R20 2.03957 0.00000 0.00000 -0.00004 -0.00004 2.03953 A1 2.09114 -0.00001 0.00000 -0.00004 -0.00004 2.09110 A2 2.10141 -0.00001 0.00000 -0.00013 -0.00013 2.10129 A3 2.08257 0.00002 0.00000 0.00025 0.00024 2.08282 A4 2.09821 -0.00001 0.00000 -0.00001 -0.00001 2.09820 A5 2.09264 0.00001 0.00000 0.00021 0.00021 2.09284 A6 2.03305 0.00001 0.00000 0.00004 0.00004 2.03310 A7 2.01060 0.00001 0.00000 0.00011 0.00011 2.01072 A8 2.12004 -0.00001 0.00000 -0.00025 -0.00025 2.11979 A9 2.15253 0.00000 0.00000 0.00013 0.00013 2.15266 A10 2.01232 0.00000 0.00000 0.00014 0.00014 2.01246 A11 1.57274 -0.00003 0.00000 0.00052 0.00052 1.57326 A12 2.16507 -0.00004 0.00000 -0.00013 -0.00013 2.16494 A13 2.10561 0.00004 0.00000 0.00001 0.00001 2.10562 A14 2.18285 0.00004 0.00000 -0.00139 -0.00139 2.18147 A15 2.08815 -0.00006 0.00000 -0.00011 -0.00011 2.08803 A16 2.04530 0.00004 0.00000 0.00021 0.00021 2.04551 A17 2.11580 0.00001 0.00000 -0.00008 -0.00008 2.11572 A18 1.70071 -0.00007 0.00000 -0.00039 -0.00039 1.70033 A19 1.66600 0.00005 0.00000 0.00051 0.00051 1.66652 A20 2.05999 0.00006 0.00000 0.00045 0.00045 2.06045 A21 2.09768 -0.00005 0.00000 -0.00045 -0.00045 2.09722 A22 2.11460 -0.00002 0.00000 -0.00001 -0.00001 2.11459 A23 1.76934 -0.00008 0.00000 -0.00055 -0.00055 1.76879 A24 2.08157 -0.00010 0.00000 -0.00017 -0.00017 2.08140 A25 2.24379 0.00009 0.00000 0.00105 0.00105 2.24484 A26 2.15459 0.00000 0.00000 -0.00008 -0.00008 2.15451 A27 2.15577 0.00000 0.00000 0.00006 0.00006 2.15582 A28 1.97283 0.00000 0.00000 0.00002 0.00002 1.97285 A29 2.15868 -0.00002 0.00000 -0.00025 -0.00025 2.15842 A30 2.15385 0.00001 0.00000 0.00004 0.00004 2.15389 A31 1.97058 0.00001 0.00000 0.00022 0.00022 1.97081 D1 0.46972 0.00000 0.00000 -0.00059 -0.00059 0.46913 D2 -3.04756 0.00001 0.00000 0.00016 0.00016 -3.04740 D3 -2.80886 0.00002 0.00000 0.00007 0.00007 -2.80880 D4 -0.04296 0.00002 0.00000 0.00082 0.00082 -0.04214 D5 0.00481 0.00000 0.00000 0.00043 0.00043 0.00524 D6 2.99000 0.00000 0.00000 0.00039 0.00039 2.99039 D7 -3.00128 -0.00002 0.00000 -0.00019 -0.00019 -3.00147 D8 -0.01609 -0.00002 0.00000 -0.00023 -0.00023 -0.01632 D9 -0.41475 0.00002 0.00000 -0.00020 -0.00020 -0.41495 D10 2.72215 0.00001 0.00000 -0.00147 -0.00147 2.72068 D11 3.09016 0.00002 0.00000 -0.00096 -0.00096 3.08920 D12 -0.05613 0.00001 0.00000 -0.00223 -0.00222 -0.05835 D13 -0.07084 -0.00003 0.00000 0.00102 0.00102 -0.06982 D14 -0.89378 0.00002 0.00000 0.00052 0.00052 -0.89327 D15 3.05052 0.00002 0.00000 0.00202 0.00202 3.05254 D16 3.07554 -0.00003 0.00000 0.00231 0.00231 3.07786 D17 2.25260 0.00003 0.00000 0.00181 0.00181 2.25441 D18 -0.08628 0.00003 0.00000 0.00331 0.00331 -0.08296 D19 -3.13592 0.00000 0.00000 0.00056 0.00056 -3.13536 D20 -0.00833 0.00002 0.00000 0.00156 0.00156 -0.00677 D21 0.00059 -0.00001 0.00000 -0.00081 -0.00081 -0.00022 D22 3.12818 0.00001 0.00000 0.00019 0.00019 3.12837 D23 0.53374 0.00001 0.00000 -0.00136 -0.00136 0.53238 D24 -2.88126 -0.00001 0.00000 -0.00131 -0.00131 -2.88257 D25 -2.58838 -0.00004 0.00000 -0.00232 -0.00232 -2.59070 D26 0.27981 -0.00006 0.00000 -0.00227 -0.00227 0.27754 D27 -0.02351 0.00009 0.00000 -0.00091 -0.00091 -0.02441 D28 2.30253 0.00004 0.00000 -0.00151 -0.00151 2.30102 D29 3.13560 -0.00005 0.00000 -0.00132 -0.00132 3.13428 D30 -0.00837 -0.00005 0.00000 -0.00172 -0.00172 -0.01009 D31 -0.02725 0.00001 0.00000 -0.00027 -0.00027 -0.02751 D32 3.11197 0.00000 0.00000 -0.00067 -0.00067 3.11130 D33 1.06728 0.00000 0.00000 -0.00044 -0.00044 1.06684 D34 -2.07669 -0.00001 0.00000 -0.00084 -0.00084 -2.07754 D35 -0.51244 0.00000 0.00000 0.00055 0.00055 -0.51189 D36 2.78714 0.00000 0.00000 0.00063 0.00063 2.78777 D37 2.91385 0.00001 0.00000 0.00045 0.00045 2.91431 D38 -0.06975 0.00001 0.00000 0.00053 0.00053 -0.06922 D39 1.15055 -0.00001 0.00000 0.00011 0.00011 1.15066 D40 -1.83306 0.00000 0.00000 0.00019 0.00019 -1.83287 D41 -0.89889 0.00005 0.00000 -0.00067 -0.00067 -0.89956 D42 -3.03737 0.00004 0.00000 -0.00062 -0.00062 -3.03799 D43 2.46469 0.00003 0.00000 0.00095 0.00095 2.46564 D44 1.85448 0.00005 0.00000 0.00129 0.00129 1.85576 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004685 0.001800 NO RMS Displacement 0.001403 0.001200 NO Predicted change in Energy=-3.072433D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460085 -0.948190 0.222876 2 6 0 -1.301299 -2.044146 0.356057 3 6 0 -0.751875 -3.414882 0.298311 4 6 0 0.539317 -3.549911 -0.428741 5 6 0 1.041516 -2.304158 -1.070434 6 6 0 0.744502 -1.071991 -0.503505 7 1 0 -0.779796 0.038429 0.564566 8 1 0 -2.272847 -1.929001 0.840485 9 1 0 1.837704 -2.409706 -1.809634 10 1 0 1.336779 -0.191447 -0.731598 11 8 0 -0.414055 -2.345532 -2.357992 12 16 0 -1.789749 -2.102120 -1.896174 13 8 0 -2.602662 -0.941556 -2.086393 14 6 0 1.241972 -4.688247 -0.504514 15 1 0 2.176021 -4.777112 -1.041034 16 1 0 0.935010 -5.611819 -0.033653 17 6 0 -1.385452 -4.447748 0.873665 18 1 0 -1.014271 -5.461102 0.858240 19 1 0 -2.316022 -4.349137 1.411392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387983 0.000000 3 C 2.485036 1.477877 0.000000 4 C 2.862231 2.504217 1.487956 0.000000 5 C 2.401273 2.755226 2.514642 1.488582 0.000000 6 C 1.412086 2.422650 2.893301 2.487525 1.388475 7 H 1.091963 2.156979 3.463673 3.950051 3.387937 8 H 2.151636 1.091712 2.194345 3.485190 3.844133 9 H 3.398082 3.831082 3.487080 2.211954 1.091545 10 H 2.170807 3.402197 3.976647 3.465105 2.159986 11 O 2.935229 2.871254 2.883327 2.466062 1.943761 12 S 2.754984 2.305317 2.759762 3.110307 2.956134 13 O 3.150143 2.979062 3.902508 4.407194 4.021056 14 C 4.173024 3.768300 2.498282 1.339879 2.458522 15 H 4.817382 4.638181 3.496010 2.135351 2.720931 16 H 4.874580 4.228621 2.789679 2.136382 3.467979 17 C 3.677871 2.460143 1.341367 2.491406 3.776860 18 H 4.590990 3.465568 2.137613 2.778958 4.232298 19 H 4.052593 2.730637 2.135027 3.489672 4.649136 6 7 8 9 10 6 C 0.000000 7 H 2.167324 0.000000 8 H 3.412502 2.485179 0.000000 9 H 2.165766 4.299011 4.914350 0.000000 10 H 1.085438 2.492544 4.303480 2.516696 0.000000 11 O 2.530471 3.789246 3.722749 2.318455 3.217245 12 S 3.069710 3.414263 2.784359 3.641499 3.844748 13 O 3.704869 3.363152 3.106516 4.684966 4.232887 14 C 3.650313 5.250900 4.666521 2.692579 4.503529 15 H 4.008255 5.874031 5.607519 2.511935 4.672088 16 H 4.568051 5.934958 4.961613 3.771271 5.479870 17 C 4.222444 4.537416 2.670703 4.662879 5.301274 18 H 4.920562 5.512356 3.749675 4.956040 5.985340 19 H 4.875789 4.725234 2.486937 5.602663 5.934791 11 12 13 14 15 11 O 0.000000 12 S 1.471414 0.000000 13 O 2.614367 1.429657 0.000000 14 C 3.415571 4.220913 5.596539 0.000000 15 H 3.788859 4.859442 6.216114 1.080832 0.000000 16 H 4.229794 4.817808 6.208076 1.081166 1.803236 17 C 3.975743 3.652044 4.747307 2.976672 4.056925 18 H 4.517874 4.412587 5.623179 2.746823 3.775321 19 H 4.673347 4.033117 4.891653 4.055245 5.135757 16 17 18 19 16 H 0.000000 17 C 2.750060 0.000000 18 H 2.148926 1.079305 0.000000 19 H 3.775146 1.079275 1.799166 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571856 -0.373381 -1.730368 2 6 0 -0.205333 0.823278 -1.130230 3 6 0 1.051973 0.914042 -0.358828 4 6 0 1.559080 -0.376682 0.180512 5 6 0 0.679696 -1.554326 -0.055527 6 6 0 -0.120826 -1.597179 -1.189189 7 1 0 -1.306481 -0.384052 -2.538202 8 1 0 -0.623257 1.764465 -1.492642 9 1 0 0.884152 -2.454443 0.527104 10 1 0 -0.513661 -2.537027 -1.564082 11 8 0 -0.653214 -0.840982 1.166233 12 16 0 -1.397769 0.371174 0.790235 13 8 0 -2.758539 0.487365 0.367474 14 6 0 2.728973 -0.514986 0.818867 15 1 0 3.085034 -1.456455 1.212636 16 1 0 3.415353 0.302387 0.991217 17 6 0 1.678237 2.086135 -0.176471 18 1 0 2.599820 2.192676 0.375104 19 1 0 1.317702 3.021190 -0.577124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5581158 0.9422490 0.8592084 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 347.7632727675 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000525 0.000064 0.000063 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) = 0.644108432664E-02 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0002 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 -0.000045049 0.000000853 0.000002382 2 6 -0.000005976 -0.000061269 -0.000005669 3 6 0.000005283 0.000054445 0.000003799 4 6 0.000097316 0.000054318 0.000119943 5 6 -0.000046007 -0.000053107 -0.000035495 6 6 0.000004113 -0.000010522 -0.000010746 7 1 0.000016613 0.000007384 0.000018068 8 1 0.000007649 0.000006382 0.000005859 9 1 0.000026800 0.000014085 0.000026816 10 1 -0.000005987 -0.000000984 -0.000017172 11 8 -0.000017864 -0.000033732 -0.000105066 12 16 0.000051230 0.000061216 0.000087346 13 8 -0.000038463 0.000015043 -0.000037143 14 6 -0.000025127 -0.000009449 -0.000034584 15 1 -0.000001564 -0.000002335 -0.000003470 16 1 -0.000000658 0.000000477 0.000005139 17 6 -0.000014287 -0.000035007 -0.000038402 18 1 -0.000006205 -0.000003168 0.000011465 19 1 -0.000001818 -0.000004631 0.000006930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119943 RMS 0.000037363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074811 RMS 0.000020092 Search for a saddle point. Step number 30 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04266 0.00178 0.00914 0.01099 0.01263 Eigenvalues --- 0.01431 0.01769 0.02216 0.02350 0.02600 Eigenvalues --- 0.02936 0.03519 0.03831 0.04231 0.05435 Eigenvalues --- 0.08383 0.08456 0.09309 0.10059 0.10375 Eigenvalues --- 0.10734 0.10817 0.10925 0.12178 0.12281 Eigenvalues --- 0.13763 0.16286 0.17101 0.18750 0.19277 Eigenvalues --- 0.22816 0.26422 0.26446 0.26540 0.26746 Eigenvalues --- 0.27474 0.27581 0.28073 0.28582 0.33957 Eigenvalues --- 0.36819 0.38051 0.42393 0.43947 0.50927 Eigenvalues --- 0.54147 0.62955 0.66791 0.70096 0.75866 Eigenvalues --- 3.00113 Eigenvectors required to have negative eigenvalues: R13 R9 R15 D1 D36 1 0.62504 0.32632 -0.22492 -0.20485 0.19398 D3 D23 D9 D10 D35 1 -0.19266 -0.17823 0.16654 0.16542 0.15706 RFO step: Lambda0=7.756520034D-09 Lambda=-2.53937897D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061812 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62291 0.00001 0.00000 0.00014 0.00014 2.62304 R2 2.66846 0.00004 0.00000 -0.00003 -0.00003 2.66842 R3 2.06351 0.00001 0.00000 0.00002 0.00002 2.06353 R4 2.79278 -0.00004 0.00000 -0.00003 -0.00003 2.79275 R5 2.06304 0.00000 0.00000 0.00001 0.00001 2.06304 R6 2.81183 0.00000 0.00000 -0.00001 -0.00001 2.81181 R7 2.53482 0.00003 0.00000 0.00004 0.00004 2.53486 R8 2.81301 -0.00004 0.00000 -0.00009 -0.00009 2.81292 R9 4.66018 0.00005 0.00000 0.00013 0.00013 4.66031 R10 2.53200 0.00000 0.00000 0.00001 0.00001 2.53201 R11 2.62384 0.00000 0.00000 0.00011 0.00011 2.62395 R12 2.06272 0.00000 0.00000 0.00002 0.00002 2.06274 R13 3.67318 0.00000 0.00000 -0.00025 -0.00025 3.67293 R14 2.05118 0.00000 0.00000 -0.00001 -0.00001 2.05117 R15 2.78057 0.00002 0.00000 0.00011 0.00011 2.78068 R16 2.70166 0.00004 0.00000 0.00013 0.00013 2.70179 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.04311 0.00000 0.00000 0.00003 0.00003 2.04313 R19 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R20 2.03953 0.00000 0.00000 0.00004 0.00004 2.03957 A1 2.09110 -0.00001 0.00000 -0.00007 -0.00007 2.09103 A2 2.10129 0.00002 0.00000 0.00012 0.00012 2.10141 A3 2.08282 -0.00001 0.00000 -0.00007 -0.00007 2.08274 A4 2.09820 -0.00001 0.00000 -0.00008 -0.00008 2.09813 A5 2.09284 0.00000 0.00000 -0.00010 -0.00010 2.09274 A6 2.03310 0.00001 0.00000 0.00002 0.00002 2.03312 A7 2.01072 0.00001 0.00000 0.00000 0.00000 2.01071 A8 2.11979 0.00001 0.00000 0.00011 0.00011 2.11990 A9 2.15266 -0.00002 0.00000 -0.00011 -0.00011 2.15256 A10 2.01246 0.00001 0.00000 -0.00005 -0.00005 2.01241 A11 1.57326 0.00000 0.00000 0.00021 0.00021 1.57347 A12 2.16494 -0.00003 0.00000 0.00015 0.00015 2.16509 A13 2.10562 0.00002 0.00000 -0.00009 -0.00009 2.10554 A14 2.18147 0.00001 0.00000 -0.00093 -0.00093 2.18054 A15 2.08803 -0.00001 0.00000 0.00017 0.00017 2.08821 A16 2.04551 0.00000 0.00000 -0.00010 -0.00010 2.04542 A17 2.11572 0.00001 0.00000 -0.00015 -0.00015 2.11557 A18 1.70033 -0.00002 0.00000 -0.00020 -0.00020 1.70012 A19 1.66652 0.00000 0.00000 0.00028 0.00028 1.66680 A20 2.06045 0.00000 0.00000 -0.00007 -0.00007 2.06038 A21 2.09722 0.00001 0.00000 0.00017 0.00017 2.09739 A22 2.11459 -0.00001 0.00000 -0.00010 -0.00010 2.11448 A23 1.76879 0.00000 0.00000 -0.00030 -0.00030 1.76849 A24 2.08140 -0.00004 0.00000 -0.00033 -0.00033 2.08107 A25 2.24484 0.00001 0.00000 -0.00023 -0.00023 2.24460 A26 2.15451 0.00000 0.00000 0.00004 0.00004 2.15455 A27 2.15582 0.00000 0.00000 -0.00006 -0.00006 2.15577 A28 1.97285 0.00000 0.00000 0.00001 0.00001 1.97287 A29 2.15842 0.00001 0.00000 0.00017 0.00017 2.15860 A30 2.15389 0.00000 0.00000 0.00002 0.00002 2.15391 A31 1.97081 -0.00001 0.00000 -0.00019 -0.00019 1.97061 D1 0.46913 0.00000 0.00000 0.00057 0.00057 0.46970 D2 -3.04740 0.00000 0.00000 0.00010 0.00010 -3.04730 D3 -2.80880 0.00001 0.00000 0.00041 0.00041 -2.80839 D4 -0.04214 0.00001 0.00000 -0.00006 -0.00006 -0.04220 D5 0.00524 0.00000 0.00000 -0.00036 -0.00036 0.00487 D6 2.99039 0.00000 0.00000 -0.00041 -0.00041 2.98998 D7 -3.00147 -0.00001 0.00000 -0.00022 -0.00022 -3.00169 D8 -0.01632 -0.00001 0.00000 -0.00027 -0.00027 -0.01659 D9 -0.41495 0.00001 0.00000 -0.00070 -0.00070 -0.41565 D10 2.72068 0.00002 0.00000 -0.00039 -0.00039 2.72029 D11 3.08920 0.00001 0.00000 -0.00022 -0.00022 3.08898 D12 -0.05835 0.00002 0.00000 0.00009 0.00009 -0.05827 D13 -0.06982 -0.00001 0.00000 0.00060 0.00060 -0.06923 D14 -0.89327 0.00001 0.00000 0.00059 0.00059 -0.89268 D15 3.05254 0.00002 0.00000 0.00157 0.00157 3.05411 D16 3.07786 -0.00002 0.00000 0.00028 0.00028 3.07814 D17 2.25441 0.00000 0.00000 0.00028 0.00028 2.25469 D18 -0.08296 0.00001 0.00000 0.00126 0.00126 -0.08170 D19 -3.13536 0.00000 0.00000 0.00013 0.00013 -3.13523 D20 -0.00677 -0.00001 0.00000 -0.00026 -0.00026 -0.00702 D21 -0.00022 0.00001 0.00000 0.00046 0.00046 0.00024 D22 3.12837 0.00000 0.00000 0.00007 0.00007 3.12844 D23 0.53238 0.00001 0.00000 -0.00037 -0.00037 0.53200 D24 -2.88257 -0.00001 0.00000 -0.00066 -0.00066 -2.88323 D25 -2.59070 -0.00002 0.00000 -0.00131 -0.00131 -2.59201 D26 0.27754 -0.00003 0.00000 -0.00160 -0.00160 0.27594 D27 -0.02441 0.00007 0.00000 -0.00007 -0.00008 -0.02449 D28 2.30102 0.00004 0.00000 -0.00028 -0.00028 2.30074 D29 3.13428 -0.00002 0.00000 -0.00030 -0.00030 3.13398 D30 -0.01009 -0.00002 0.00000 -0.00033 -0.00033 -0.01042 D31 -0.02751 0.00001 0.00000 0.00073 0.00073 -0.02679 D32 3.11130 0.00001 0.00000 0.00070 0.00070 3.11199 D33 1.06684 0.00000 0.00000 0.00024 0.00024 1.06708 D34 -2.07754 0.00000 0.00000 0.00021 0.00021 -2.07732 D35 -0.51189 0.00000 0.00000 0.00024 0.00024 -0.51165 D36 2.78777 -0.00001 0.00000 0.00026 0.00026 2.78803 D37 2.91431 0.00002 0.00000 0.00053 0.00053 2.91483 D38 -0.06922 0.00001 0.00000 0.00055 0.00055 -0.06867 D39 1.15066 0.00003 0.00000 0.00036 0.00036 1.15101 D40 -1.83287 0.00002 0.00000 0.00038 0.00038 -1.83249 D41 -0.89956 0.00005 0.00000 -0.00030 -0.00030 -0.89986 D42 -3.03799 0.00004 0.00000 -0.00017 -0.00017 -3.03816 D43 2.46564 0.00004 0.00000 0.00085 0.00085 2.46649 D44 1.85576 0.00005 0.00000 0.00096 0.00096 1.85673 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002503 0.001800 NO RMS Displacement 0.000618 0.001200 YES Predicted change in Energy=-1.230913D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460348 -0.948092 0.222843 2 6 0 -1.301533 -2.044191 0.355780 3 6 0 -0.751788 -3.414807 0.298664 4 6 0 0.539393 -3.549872 -0.428385 5 6 0 1.041584 -2.304126 -1.069987 6 6 0 0.744323 -1.071802 -0.503381 7 1 0 -0.780135 0.038551 0.564426 8 1 0 -2.273183 -1.929054 0.840014 9 1 0 1.838208 -2.409680 -1.808732 10 1 0 1.336533 -0.191290 -0.731741 11 8 0 -0.413502 -2.345394 -2.357900 12 16 0 -1.789242 -2.102084 -1.895984 13 8 0 -2.602348 -0.941710 -2.087051 14 6 0 1.241596 -4.688419 -0.505211 15 1 0 2.175506 -4.777259 -1.041977 16 1 0 0.934330 -5.612226 -0.034978 17 6 0 -1.385164 -4.447717 0.874214 18 1 0 -1.013744 -5.460987 0.859384 19 1 0 -2.315779 -4.349218 1.411922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388055 0.000000 3 C 2.485029 1.477860 0.000000 4 C 2.862313 2.504196 1.487948 0.000000 5 C 2.401257 2.755099 2.514557 1.488534 0.000000 6 C 1.412069 2.422648 2.893319 2.487660 1.388534 7 H 1.091974 2.157128 3.463685 3.950140 3.387934 8 H 2.151641 1.091716 2.194349 3.485179 3.844017 9 H 3.398072 3.831014 3.487044 2.211858 1.091557 10 H 2.170889 3.402254 3.976667 3.465189 2.159973 11 O 2.935112 2.871129 2.883646 2.466131 1.943630 12 S 2.754466 2.304702 2.759716 3.110060 2.955785 13 O 3.150209 2.979095 3.902873 4.407291 4.021049 14 C 4.173335 3.768389 2.498376 1.339881 2.458421 15 H 4.817678 4.638231 3.496090 2.135379 2.720837 16 H 4.875013 4.228789 2.789796 2.136364 3.467892 17 C 3.677899 2.460225 1.341390 2.491347 3.776772 18 H 4.591041 3.465680 2.137728 2.779019 4.232330 19 H 4.052677 2.730802 2.135073 3.489654 4.649103 6 7 8 9 10 6 C 0.000000 7 H 2.167272 0.000000 8 H 3.412468 2.485279 0.000000 9 H 2.165743 4.299004 4.914306 0.000000 10 H 1.085432 2.492620 4.303520 2.516514 0.000000 11 O 2.530185 3.789143 3.722689 2.318602 3.216704 12 S 3.069165 3.413829 2.783851 3.641513 3.844094 13 O 3.704745 3.363288 3.106591 4.685182 4.232585 14 C 3.650645 5.251263 4.666627 2.692168 4.503832 15 H 4.008589 5.874382 5.607585 2.511397 4.672391 16 H 4.568474 5.935483 4.961806 3.770876 5.480310 17 C 4.222474 4.537469 2.670845 4.662824 5.301311 18 H 4.920658 5.512394 3.749816 4.956102 5.985415 19 H 4.875866 4.725353 2.487185 5.602680 5.934900 11 12 13 14 15 11 O 0.000000 12 S 1.471471 0.000000 13 O 2.614333 1.429725 0.000000 14 C 3.414904 4.220113 5.596066 0.000000 15 H 3.787952 4.858510 6.215425 1.080832 0.000000 16 H 4.229044 4.816875 6.207481 1.081180 1.803257 17 C 3.976235 3.652296 4.747916 2.976679 4.056940 18 H 4.518642 4.413126 5.623967 2.746915 3.775444 19 H 4.673920 4.033497 4.892448 4.055289 5.135804 16 17 18 19 16 H 0.000000 17 C 2.750049 0.000000 18 H 2.148895 1.079300 0.000000 19 H 3.775171 1.079294 1.799062 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572340 -0.372164 -1.730465 2 6 0 -0.205429 0.824054 -1.129519 3 6 0 1.052300 0.914031 -0.358744 4 6 0 1.559072 -0.377062 0.180005 5 6 0 0.679374 -1.554296 -0.056604 6 6 0 -0.121596 -1.596386 -1.190052 7 1 0 -1.307107 -0.382241 -2.538191 8 1 0 -0.623228 1.765539 -1.491312 9 1 0 0.884034 -2.454917 0.525196 10 1 0 -0.514849 -2.535983 -1.565114 11 8 0 -0.653230 -0.841701 1.165718 12 16 0 -1.397360 0.370960 0.790287 13 8 0 -2.758447 0.487649 0.368458 14 6 0 2.728402 -0.515950 0.819271 15 1 0 3.084004 -1.457695 1.212796 16 1 0 3.414758 0.301245 0.992643 17 6 0 1.679141 2.085788 -0.176035 18 1 0 2.601106 2.191808 0.374992 19 1 0 1.318908 3.021205 -0.576162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5581361 0.9422892 0.8592706 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 347.7658847329 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000259 -0.000046 0.000123 Ang= -0.03 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) = 0.644093462142E-02 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0002 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 -0.000001023 0.000022302 -0.000033234 2 6 -0.000008015 -0.000030933 -0.000001696 3 6 -0.000002071 -0.000014786 0.000002473 4 6 0.000070421 0.000041044 0.000073966 5 6 -0.000032238 -0.000004650 -0.000067695 6 6 -0.000019806 -0.000035001 0.000023186 7 1 0.000007054 -0.000006099 0.000020815 8 1 0.000005452 0.000002005 0.000011643 9 1 0.000017362 0.000018032 0.000013423 10 1 -0.000007467 0.000003320 -0.000002290 11 8 0.000037879 -0.000046154 -0.000058903 12 16 -0.000018182 0.000073720 0.000047084 13 8 -0.000010838 -0.000010731 -0.000010990 14 6 -0.000031556 -0.000021646 -0.000002706 15 1 -0.000003708 -0.000000988 -0.000004158 16 1 0.000006333 0.000003839 0.000007225 17 6 -0.000012001 0.000001744 -0.000008438 18 1 0.000002813 0.000002258 -0.000004997 19 1 -0.000000411 0.000002724 -0.000004709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073966 RMS 0.000027017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048877 RMS 0.000014427 Search for a saddle point. Step number 31 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 19 20 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04196 0.00423 0.00930 0.01103 0.01236 Eigenvalues --- 0.01502 0.01792 0.02053 0.02345 0.02553 Eigenvalues --- 0.02842 0.03492 0.03884 0.04235 0.05374 Eigenvalues --- 0.07839 0.08452 0.09309 0.10070 0.10377 Eigenvalues --- 0.10731 0.10820 0.10910 0.12170 0.12241 Eigenvalues --- 0.13602 0.16183 0.17095 0.18750 0.19269 Eigenvalues --- 0.22647 0.26420 0.26445 0.26539 0.26748 Eigenvalues --- 0.27474 0.27582 0.28074 0.28571 0.33437 Eigenvalues --- 0.36816 0.38117 0.42391 0.43923 0.50787 Eigenvalues --- 0.54154 0.62950 0.66792 0.70082 0.75848 Eigenvalues --- 3.00022 Eigenvectors required to have negative eigenvalues: R13 R9 R15 D1 D3 1 0.62697 0.32221 -0.22263 -0.20880 -0.19582 D36 D10 D9 D23 D35 1 0.18493 0.17798 0.17458 -0.16880 0.15184 RFO step: Lambda0=3.593617029D-09 Lambda=-1.44665874D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021832 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62304 0.00000 0.00000 -0.00002 -0.00002 2.62302 R2 2.66842 0.00000 0.00000 -0.00001 -0.00001 2.66841 R3 2.06353 0.00000 0.00000 -0.00002 -0.00002 2.06352 R4 2.79275 -0.00002 0.00000 -0.00002 -0.00002 2.79273 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 2.81181 0.00000 0.00000 0.00001 0.00001 2.81182 R7 2.53486 -0.00001 0.00000 -0.00001 -0.00001 2.53485 R8 2.81292 0.00000 0.00000 0.00002 0.00002 2.81294 R9 4.66031 0.00003 0.00000 0.00044 0.00044 4.66075 R10 2.53201 0.00000 0.00000 0.00000 0.00000 2.53201 R11 2.62395 0.00000 0.00000 -0.00001 -0.00001 2.62394 R12 2.06274 0.00000 0.00000 -0.00001 -0.00001 2.06273 R13 3.67293 -0.00002 0.00000 0.00011 0.00011 3.67303 R14 2.05117 0.00000 0.00000 0.00001 0.00001 2.05118 R15 2.78068 0.00005 0.00000 0.00003 0.00003 2.78071 R16 2.70179 0.00000 0.00000 -0.00005 -0.00005 2.70174 R17 2.04248 0.00000 0.00000 0.00001 0.00001 2.04248 R18 2.04313 0.00000 0.00000 -0.00001 -0.00001 2.04313 R19 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R20 2.03957 0.00000 0.00000 -0.00001 -0.00001 2.03956 A1 2.09103 0.00000 0.00000 -0.00002 -0.00002 2.09101 A2 2.10141 0.00000 0.00000 -0.00003 -0.00003 2.10138 A3 2.08274 0.00001 0.00000 0.00008 0.00008 2.08282 A4 2.09813 -0.00001 0.00000 -0.00001 -0.00001 2.09811 A5 2.09274 0.00000 0.00000 0.00001 0.00001 2.09275 A6 2.03312 0.00000 0.00000 0.00001 0.00001 2.03313 A7 2.01071 0.00001 0.00000 0.00002 0.00002 2.01073 A8 2.11990 -0.00001 0.00000 -0.00007 -0.00007 2.11983 A9 2.15256 0.00000 0.00000 0.00005 0.00005 2.15261 A10 2.01241 0.00001 0.00000 0.00002 0.00002 2.01244 A11 1.57347 0.00001 0.00000 -0.00003 -0.00003 1.57344 A12 2.16509 -0.00004 0.00000 -0.00015 -0.00015 2.16494 A13 2.10554 0.00003 0.00000 0.00013 0.00013 2.10567 A14 2.18054 0.00001 0.00000 -0.00026 -0.00026 2.18028 A15 2.08821 -0.00003 0.00000 -0.00010 -0.00010 2.08811 A16 2.04542 0.00001 0.00000 0.00006 0.00006 2.04548 A17 2.11557 0.00001 0.00000 -0.00004 -0.00004 2.11553 A18 1.70012 -0.00001 0.00000 -0.00008 -0.00008 1.70004 A19 1.66680 0.00000 0.00000 0.00019 0.00019 1.66699 A20 2.06038 0.00002 0.00000 0.00009 0.00009 2.06047 A21 2.09739 -0.00001 0.00000 -0.00010 -0.00010 2.09730 A22 2.11448 0.00000 0.00000 -0.00001 -0.00001 2.11447 A23 1.76849 -0.00001 0.00000 -0.00015 -0.00015 1.76834 A24 2.08107 -0.00003 0.00000 -0.00019 -0.00019 2.08088 A25 2.24460 0.00002 0.00000 0.00015 0.00015 2.24476 A26 2.15455 0.00000 0.00000 -0.00002 -0.00002 2.15453 A27 2.15577 0.00000 0.00000 0.00003 0.00003 2.15580 A28 1.97287 0.00000 0.00000 -0.00001 -0.00001 1.97286 A29 2.15860 -0.00001 0.00000 -0.00006 -0.00006 2.15854 A30 2.15391 0.00000 0.00000 -0.00002 -0.00002 2.15389 A31 1.97061 0.00001 0.00000 0.00008 0.00008 1.97069 D1 0.46970 0.00000 0.00000 0.00009 0.00009 0.46978 D2 -3.04730 -0.00001 0.00000 0.00009 0.00009 -3.04722 D3 -2.80839 0.00001 0.00000 0.00034 0.00034 -2.80805 D4 -0.04220 0.00001 0.00000 0.00034 0.00034 -0.04186 D5 0.00487 0.00000 0.00000 -0.00025 -0.00025 0.00463 D6 2.98998 0.00001 0.00000 -0.00039 -0.00039 2.98959 D7 -3.00169 -0.00001 0.00000 -0.00049 -0.00049 -3.00218 D8 -0.01659 -0.00001 0.00000 -0.00064 -0.00064 -0.01722 D9 -0.41565 0.00001 0.00000 0.00020 0.00020 -0.41545 D10 2.72029 0.00001 0.00000 0.00012 0.00012 2.72041 D11 3.08898 0.00001 0.00000 0.00020 0.00020 3.08918 D12 -0.05827 0.00001 0.00000 0.00012 0.00012 -0.05815 D13 -0.06923 -0.00001 0.00000 -0.00031 -0.00031 -0.06953 D14 -0.89268 0.00000 0.00000 -0.00017 -0.00017 -0.89285 D15 3.05411 0.00000 0.00000 0.00030 0.00030 3.05441 D16 3.07814 -0.00002 0.00000 -0.00022 -0.00022 3.07791 D17 2.25469 0.00000 0.00000 -0.00009 -0.00009 2.25460 D18 -0.08170 0.00000 0.00000 0.00038 0.00038 -0.08132 D19 -3.13523 0.00000 0.00000 0.00007 0.00007 -3.13515 D20 -0.00702 0.00000 0.00000 0.00029 0.00029 -0.00674 D21 0.00024 0.00000 0.00000 -0.00001 -0.00001 0.00023 D22 3.12844 0.00000 0.00000 0.00020 0.00020 3.12865 D23 0.53200 0.00001 0.00000 0.00012 0.00012 0.53213 D24 -2.88323 0.00000 0.00000 -0.00017 -0.00017 -2.88339 D25 -2.59201 -0.00001 0.00000 -0.00046 -0.00046 -2.59247 D26 0.27594 -0.00002 0.00000 -0.00075 -0.00075 0.27519 D27 -0.02449 0.00004 0.00000 0.00018 0.00018 -0.02431 D28 2.30074 0.00001 0.00000 -0.00022 -0.00022 2.30052 D29 3.13398 -0.00001 0.00000 -0.00046 -0.00046 3.13352 D30 -0.01042 -0.00002 0.00000 -0.00069 -0.00069 -0.01111 D31 -0.02679 0.00000 0.00000 0.00017 0.00017 -0.02661 D32 3.11199 0.00000 0.00000 -0.00006 -0.00006 3.11194 D33 1.06708 0.00000 0.00000 0.00005 0.00005 1.06713 D34 -2.07732 0.00000 0.00000 -0.00018 -0.00018 -2.07750 D35 -0.51165 0.00000 0.00000 0.00015 0.00015 -0.51150 D36 2.78803 -0.00001 0.00000 0.00031 0.00031 2.78835 D37 2.91483 0.00001 0.00000 0.00044 0.00044 2.91527 D38 -0.06867 0.00001 0.00000 0.00060 0.00060 -0.06807 D39 1.15101 0.00001 0.00000 0.00027 0.00027 1.15128 D40 -1.83249 0.00001 0.00000 0.00043 0.00043 -1.83206 D41 -0.89986 0.00005 0.00000 0.00002 0.00002 -0.89984 D42 -3.03816 0.00004 0.00000 0.00004 0.00004 -3.03813 D43 2.46649 0.00002 0.00000 0.00020 0.00020 2.46669 D44 1.85673 0.00002 0.00000 0.00030 0.00030 1.85703 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-7.053380D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3881 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,7) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4779 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4879 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,11) 2.4661 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3399 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0916 -DE/DX = 0.0 ! ! R13 R(5,11) 1.9436 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0854 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4715 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4297 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0812 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0793 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8071 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4019 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.3325 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2139 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9052 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.4892 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2054 -DE/DX = 0.0 ! ! A8 A(2,3,17) 121.4614 -DE/DX = 0.0 ! ! A9 A(4,3,17) 123.3323 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.3029 -DE/DX = 0.0 ! ! A11 A(3,4,11) 90.1532 -DE/DX = 0.0 ! ! A12 A(3,4,14) 124.0505 -DE/DX = 0.0 ! ! A13 A(5,4,14) 120.6383 -DE/DX = 0.0 ! ! A14 A(11,4,14) 124.9357 -DE/DX = 0.0 ! ! A15 A(4,5,6) 119.6455 -DE/DX = 0.0 ! ! A16 A(4,5,9) 117.1938 -DE/DX = 0.0 ! ! A17 A(6,5,9) 121.2134 -DE/DX = 0.0 ! ! A18 A(6,5,11) 97.4099 -DE/DX = 0.0 ! ! A19 A(9,5,11) 95.5004 -DE/DX = 0.0 ! ! A20 A(1,6,5) 118.0509 -DE/DX = 0.0 ! ! A21 A(1,6,10) 120.1718 -DE/DX = 0.0 ! ! A22 A(5,6,10) 121.151 -DE/DX = 0.0 ! ! A23 A(4,11,12) 101.3268 -DE/DX = 0.0 ! ! A24 A(5,11,12) 119.2366 -DE/DX = 0.0 ! ! A25 A(11,12,13) 128.6063 -DE/DX = 0.0 ! ! A26 A(4,14,15) 123.4465 -DE/DX = 0.0 ! ! A27 A(4,14,16) 123.5163 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.037 -DE/DX = 0.0 ! ! A29 A(3,17,18) 123.6786 -DE/DX = 0.0 ! ! A30 A(3,17,19) 123.4098 -DE/DX = 0.0 ! ! A31 A(18,17,19) 112.9078 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 26.9117 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -174.5977 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -160.9086 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -2.418 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2792 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 171.3132 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.9843 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.9503 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -23.8148 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 155.8611 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 176.9857 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -3.3384 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -3.9664 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -51.1465 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) 174.9878 -DE/DX = 0.0 ! ! D16 D(17,3,4,5) 176.3644 -DE/DX = 0.0 ! ! D17 D(17,3,4,11) 129.1843 -DE/DX = 0.0 ! ! D18 D(17,3,4,14) -4.6813 -DE/DX = 0.0 ! ! D19 D(2,3,17,18) -179.6353 -DE/DX = 0.0 ! ! D20 D(2,3,17,19) -0.4025 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 0.0138 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) 179.2466 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 30.4816 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -165.1968 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -148.5114 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) 15.8102 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -1.403 -DE/DX = 0.0 ! ! D28 D(14,4,11,12) 131.8228 -DE/DX = 0.0 ! ! D29 D(3,4,14,15) 179.564 -DE/DX = 0.0 ! ! D30 D(3,4,14,16) -0.5972 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -1.5348 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 178.304 -DE/DX = 0.0 ! ! D33 D(11,4,14,15) 61.1394 -DE/DX = 0.0 ! ! D34 D(11,4,14,16) -119.0218 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -29.3154 -DE/DX = 0.0 ! ! D36 D(4,5,6,10) 159.7426 -DE/DX = 0.0 ! ! D37 D(9,5,6,1) 167.0075 -DE/DX = 0.0 ! ! D38 D(9,5,6,10) -3.9344 -DE/DX = 0.0 ! ! D39 D(11,5,6,1) 65.9482 -DE/DX = 0.0 ! ! D40 D(11,5,6,10) -104.9938 -DE/DX = 0.0 ! ! D41 D(6,5,11,12) -51.558 -DE/DX = 0.0 ! ! D42 D(9,5,11,12) -174.0739 -DE/DX = 0.0 ! ! D43 D(4,11,12,13) 141.3193 -DE/DX = 0.0 ! ! D44 D(5,11,12,13) 106.3826 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460348 -0.948092 0.222843 2 6 0 -1.301533 -2.044191 0.355780 3 6 0 -0.751788 -3.414807 0.298664 4 6 0 0.539393 -3.549872 -0.428385 5 6 0 1.041584 -2.304126 -1.069987 6 6 0 0.744323 -1.071802 -0.503381 7 1 0 -0.780135 0.038551 0.564426 8 1 0 -2.273183 -1.929054 0.840014 9 1 0 1.838208 -2.409680 -1.808732 10 1 0 1.336533 -0.191290 -0.731741 11 8 0 -0.413502 -2.345394 -2.357900 12 16 0 -1.789242 -2.102084 -1.895984 13 8 0 -2.602348 -0.941710 -2.087051 14 6 0 1.241596 -4.688419 -0.505211 15 1 0 2.175506 -4.777259 -1.041977 16 1 0 0.934330 -5.612226 -0.034978 17 6 0 -1.385164 -4.447717 0.874214 18 1 0 -1.013744 -5.460987 0.859384 19 1 0 -2.315779 -4.349218 1.411922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388055 0.000000 3 C 2.485029 1.477860 0.000000 4 C 2.862313 2.504196 1.487948 0.000000 5 C 2.401257 2.755099 2.514557 1.488534 0.000000 6 C 1.412069 2.422648 2.893319 2.487660 1.388534 7 H 1.091974 2.157128 3.463685 3.950140 3.387934 8 H 2.151641 1.091716 2.194349 3.485179 3.844017 9 H 3.398072 3.831014 3.487044 2.211858 1.091557 10 H 2.170889 3.402254 3.976667 3.465189 2.159973 11 O 2.935112 2.871129 2.883646 2.466131 1.943630 12 S 2.754466 2.304702 2.759716 3.110060 2.955785 13 O 3.150209 2.979095 3.902873 4.407291 4.021049 14 C 4.173335 3.768389 2.498376 1.339881 2.458421 15 H 4.817678 4.638231 3.496090 2.135379 2.720837 16 H 4.875013 4.228789 2.789796 2.136364 3.467892 17 C 3.677899 2.460225 1.341390 2.491347 3.776772 18 H 4.591041 3.465680 2.137728 2.779019 4.232330 19 H 4.052677 2.730802 2.135073 3.489654 4.649103 6 7 8 9 10 6 C 0.000000 7 H 2.167272 0.000000 8 H 3.412468 2.485279 0.000000 9 H 2.165743 4.299004 4.914306 0.000000 10 H 1.085432 2.492620 4.303520 2.516514 0.000000 11 O 2.530185 3.789143 3.722689 2.318602 3.216704 12 S 3.069165 3.413829 2.783851 3.641513 3.844094 13 O 3.704745 3.363288 3.106591 4.685182 4.232585 14 C 3.650645 5.251263 4.666627 2.692168 4.503832 15 H 4.008589 5.874382 5.607585 2.511397 4.672391 16 H 4.568474 5.935483 4.961806 3.770876 5.480310 17 C 4.222474 4.537469 2.670845 4.662824 5.301311 18 H 4.920658 5.512394 3.749816 4.956102 5.985415 19 H 4.875866 4.725353 2.487185 5.602680 5.934900 11 12 13 14 15 11 O 0.000000 12 S 1.471471 0.000000 13 O 2.614333 1.429725 0.000000 14 C 3.414904 4.220113 5.596066 0.000000 15 H 3.787952 4.858510 6.215425 1.080832 0.000000 16 H 4.229044 4.816875 6.207481 1.081180 1.803257 17 C 3.976235 3.652296 4.747916 2.976679 4.056940 18 H 4.518642 4.413126 5.623967 2.746915 3.775444 19 H 4.673920 4.033497 4.892448 4.055289 5.135804 16 17 18 19 16 H 0.000000 17 C 2.750049 0.000000 18 H 2.148895 1.079300 0.000000 19 H 3.775171 1.079294 1.799062 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572340 -0.372164 -1.730465 2 6 0 -0.205429 0.824054 -1.129519 3 6 0 1.052300 0.914031 -0.358744 4 6 0 1.559072 -0.377062 0.180005 5 6 0 0.679374 -1.554296 -0.056604 6 6 0 -0.121596 -1.596386 -1.190052 7 1 0 -1.307107 -0.382241 -2.538191 8 1 0 -0.623228 1.765539 -1.491312 9 1 0 0.884034 -2.454917 0.525196 10 1 0 -0.514849 -2.535983 -1.565114 11 8 0 -0.653230 -0.841701 1.165718 12 16 0 -1.397360 0.370960 0.790287 13 8 0 -2.758447 0.487649 0.368458 14 6 0 2.728402 -0.515950 0.819271 15 1 0 3.084004 -1.457695 1.212796 16 1 0 3.414758 0.301245 0.992643 17 6 0 1.679141 2.085788 -0.176035 18 1 0 2.601106 2.191808 0.374992 19 1 0 1.318908 3.021205 -0.576162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5581361 0.9422892 0.8592706 ********************************************************************** 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 -- -1.17073 -1.10934 -1.07006 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90238 -0.85088 -0.77494 -0.74982 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61211 -0.60349 -0.58621 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52821 -0.52114 -0.51495 -0.49411 Alpha occ. eigenvalues -- -0.47357 -0.45720 -0.44432 -0.43758 -0.42659 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01500 0.01498 0.02436 0.04756 Alpha virt. eigenvalues -- 0.07911 0.09705 0.13076 0.13464 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19319 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20903 0.21112 0.21597 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23368 0.26995 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29137 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996744 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349813 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900606 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008142 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877096 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353617 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 0.853440 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828564 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854875 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827421 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.624239 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810093 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 6.628820 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327547 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841800 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839686 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400708 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838121 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 0.838665 Mulliken charges: 1 1 C 0.003256 2 C -0.349813 3 C 0.099394 4 C -0.008142 5 C 0.122904 6 C -0.353617 7 H 0.146560 8 H 0.171436 9 H 0.145125 10 H 0.172579 11 O -0.624239 12 S 1.189907 13 O -0.628820 14 C -0.327547 15 H 0.158200 16 H 0.160314 17 C -0.400708 18 H 0.161879 19 H 0.161335 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149816 2 C -0.178377 3 C 0.099394 4 C -0.008142 5 C 0.268029 6 C -0.181038 11 O -0.624239 12 S 1.189907 13 O -0.628820 14 C -0.009034 17 C -0.077494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4754 Y= 0.3335 Z= -0.0774 Tot= 2.4990 N-N= 3.477658847329D+02 E-N=-6.237595636166D+02 KE=-3.449010959296D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C8H8O2S1|SJ1815|09-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.4603479008,-0.9480920478,0. 2228430386|C,-1.3015326014,-2.0441905376,0.3557799223|C,-0.7517877092, -3.4148069463,0.29866372|C,0.5393925034,-3.5498719412,-0.4283852133|C, 1.0415835601,-2.3041256105,-1.0699870762|C,0.7443229602,-1.0718018196, -0.5033814456|H,-0.7801346161,0.0385505719,0.5644264164|H,-2.273183286 3,-1.9290536328,0.8400144612|H,1.8382080435,-2.4096797162,-1.808732168 7|H,1.3365325602,-0.1912896403,-0.731740695|O,-0.4135018854,-2.3453944 851,-2.3579002633|S,-1.7892416219,-2.1020835451,-1.8959838494|O,-2.602 3478717,-0.9417101836,-2.0870510826|C,1.2415959224,-4.6884193601,-0.50 52112761|H,2.1755063844,-4.7772589328,-1.0419769754|H,0.9343303579,-5. 6122262789,-0.0349780895|C,-1.3851643684,-4.4477169622,0.8742135442|H, -1.0137440499,-5.4609871099,0.859384044|H,-2.3157786513,-4.3492177117, 1.4119221484||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064409|RMSD=8.4 01e-009|RMSF=2.702e-005|Dipole=0.4388241,-0.7296627,0.4915846|PG=C01 [ X(C8H8O2S1)]||@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 12:47:27 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\SJ1815ExoDA2ndC=C-C=CTS(3).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4603479008,-0.9480920478,0.2228430386 C,0,-1.3015326014,-2.0441905376,0.3557799223 C,0,-0.7517877092,-3.4148069463,0.29866372 C,0,0.5393925034,-3.5498719412,-0.4283852133 C,0,1.0415835601,-2.3041256105,-1.0699870762 C,0,0.7443229602,-1.0718018196,-0.5033814456 H,0,-0.7801346161,0.0385505719,0.5644264164 H,0,-2.2731832863,-1.9290536328,0.8400144612 H,0,1.8382080435,-2.4096797162,-1.8087321687 H,0,1.3365325602,-0.1912896403,-0.731740695 O,0,-0.4135018854,-2.3453944851,-2.3579002633 S,0,-1.7892416219,-2.1020835451,-1.8959838494 O,0,-2.6023478717,-0.9417101836,-2.0870510826 C,0,1.2415959224,-4.6884193601,-0.5052112761 H,0,2.1755063844,-4.7772589328,-1.0419769754 H,0,0.9343303579,-5.6122262789,-0.0349780895 C,0,-1.3851643684,-4.4477169622,0.8742135442 H,0,-1.0137440499,-5.4609871099,0.859384044 H,0,-2.3157786513,-4.3492177117,1.4119221484 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3881 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4779 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4879 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.4661 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.3399 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3885 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0916 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.9436 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0854 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4715 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4297 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0812 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0793 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8071 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.4019 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.3325 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2139 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9052 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.4892 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2054 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 121.4614 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 123.3323 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.3029 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 90.1532 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 124.0505 calculate D2E/DX2 analytically ! ! A13 A(5,4,14) 120.6383 calculate D2E/DX2 analytically ! ! A14 A(11,4,14) 124.9357 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 119.6455 calculate D2E/DX2 analytically ! ! A16 A(4,5,9) 117.1938 calculate D2E/DX2 analytically ! ! A17 A(6,5,9) 121.2134 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 97.4099 calculate D2E/DX2 analytically ! ! A19 A(9,5,11) 95.5004 calculate D2E/DX2 analytically ! ! A20 A(1,6,5) 118.0509 calculate D2E/DX2 analytically ! ! A21 A(1,6,10) 120.1718 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 121.151 calculate D2E/DX2 analytically ! ! A23 A(4,11,12) 101.3268 calculate D2E/DX2 analytically ! ! A24 A(5,11,12) 119.2366 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 128.6063 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 123.4465 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 123.5163 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.037 calculate D2E/DX2 analytically ! ! A29 A(3,17,18) 123.6786 calculate D2E/DX2 analytically ! ! A30 A(3,17,19) 123.4098 calculate D2E/DX2 analytically ! ! A31 A(18,17,19) 112.9078 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 26.9117 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -174.5977 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -160.9086 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -2.418 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2792 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 171.3132 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.9843 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.9503 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -23.8148 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 155.8611 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 176.9857 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -3.3384 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -3.9664 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -51.1465 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) 174.9878 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,5) 176.3644 calculate D2E/DX2 analytically ! ! D17 D(17,3,4,11) 129.1843 calculate D2E/DX2 analytically ! ! D18 D(17,3,4,14) -4.6813 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,18) -179.6353 calculate D2E/DX2 analytically ! ! D20 D(2,3,17,19) -0.4025 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 0.0138 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) 179.2466 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 30.4816 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -165.1968 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -148.5114 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) 15.8102 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) -1.403 calculate D2E/DX2 analytically ! ! D28 D(14,4,11,12) 131.8228 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,15) 179.564 calculate D2E/DX2 analytically ! ! D30 D(3,4,14,16) -0.5972 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -1.5348 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 178.304 calculate D2E/DX2 analytically ! ! D33 D(11,4,14,15) 61.1394 calculate D2E/DX2 analytically ! ! D34 D(11,4,14,16) -119.0218 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -29.3154 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,10) 159.7426 calculate D2E/DX2 analytically ! ! D37 D(9,5,6,1) 167.0075 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,10) -3.9344 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,1) 65.9482 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,10) -104.9938 calculate D2E/DX2 analytically ! ! D41 D(6,5,11,12) -51.558 calculate D2E/DX2 analytically ! ! D42 D(9,5,11,12) -174.0739 calculate D2E/DX2 analytically ! ! D43 D(4,11,12,13) 141.3193 calculate D2E/DX2 analytically ! ! D44 D(5,11,12,13) 106.3826 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460348 -0.948092 0.222843 2 6 0 -1.301533 -2.044191 0.355780 3 6 0 -0.751788 -3.414807 0.298664 4 6 0 0.539393 -3.549872 -0.428385 5 6 0 1.041584 -2.304126 -1.069987 6 6 0 0.744323 -1.071802 -0.503381 7 1 0 -0.780135 0.038551 0.564426 8 1 0 -2.273183 -1.929054 0.840014 9 1 0 1.838208 -2.409680 -1.808732 10 1 0 1.336533 -0.191290 -0.731741 11 8 0 -0.413502 -2.345394 -2.357900 12 16 0 -1.789242 -2.102084 -1.895984 13 8 0 -2.602348 -0.941710 -2.087051 14 6 0 1.241596 -4.688419 -0.505211 15 1 0 2.175506 -4.777259 -1.041977 16 1 0 0.934330 -5.612226 -0.034978 17 6 0 -1.385164 -4.447717 0.874214 18 1 0 -1.013744 -5.460987 0.859384 19 1 0 -2.315779 -4.349218 1.411922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388055 0.000000 3 C 2.485029 1.477860 0.000000 4 C 2.862313 2.504196 1.487948 0.000000 5 C 2.401257 2.755099 2.514557 1.488534 0.000000 6 C 1.412069 2.422648 2.893319 2.487660 1.388534 7 H 1.091974 2.157128 3.463685 3.950140 3.387934 8 H 2.151641 1.091716 2.194349 3.485179 3.844017 9 H 3.398072 3.831014 3.487044 2.211858 1.091557 10 H 2.170889 3.402254 3.976667 3.465189 2.159973 11 O 2.935112 2.871129 2.883646 2.466131 1.943630 12 S 2.754466 2.304702 2.759716 3.110060 2.955785 13 O 3.150209 2.979095 3.902873 4.407291 4.021049 14 C 4.173335 3.768389 2.498376 1.339881 2.458421 15 H 4.817678 4.638231 3.496090 2.135379 2.720837 16 H 4.875013 4.228789 2.789796 2.136364 3.467892 17 C 3.677899 2.460225 1.341390 2.491347 3.776772 18 H 4.591041 3.465680 2.137728 2.779019 4.232330 19 H 4.052677 2.730802 2.135073 3.489654 4.649103 6 7 8 9 10 6 C 0.000000 7 H 2.167272 0.000000 8 H 3.412468 2.485279 0.000000 9 H 2.165743 4.299004 4.914306 0.000000 10 H 1.085432 2.492620 4.303520 2.516514 0.000000 11 O 2.530185 3.789143 3.722689 2.318602 3.216704 12 S 3.069165 3.413829 2.783851 3.641513 3.844094 13 O 3.704745 3.363288 3.106591 4.685182 4.232585 14 C 3.650645 5.251263 4.666627 2.692168 4.503832 15 H 4.008589 5.874382 5.607585 2.511397 4.672391 16 H 4.568474 5.935483 4.961806 3.770876 5.480310 17 C 4.222474 4.537469 2.670845 4.662824 5.301311 18 H 4.920658 5.512394 3.749816 4.956102 5.985415 19 H 4.875866 4.725353 2.487185 5.602680 5.934900 11 12 13 14 15 11 O 0.000000 12 S 1.471471 0.000000 13 O 2.614333 1.429725 0.000000 14 C 3.414904 4.220113 5.596066 0.000000 15 H 3.787952 4.858510 6.215425 1.080832 0.000000 16 H 4.229044 4.816875 6.207481 1.081180 1.803257 17 C 3.976235 3.652296 4.747916 2.976679 4.056940 18 H 4.518642 4.413126 5.623967 2.746915 3.775444 19 H 4.673920 4.033497 4.892448 4.055289 5.135804 16 17 18 19 16 H 0.000000 17 C 2.750049 0.000000 18 H 2.148895 1.079300 0.000000 19 H 3.775171 1.079294 1.799062 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572340 -0.372164 -1.730465 2 6 0 -0.205429 0.824054 -1.129519 3 6 0 1.052300 0.914031 -0.358744 4 6 0 1.559072 -0.377062 0.180005 5 6 0 0.679374 -1.554296 -0.056604 6 6 0 -0.121596 -1.596386 -1.190052 7 1 0 -1.307107 -0.382241 -2.538191 8 1 0 -0.623228 1.765539 -1.491312 9 1 0 0.884034 -2.454917 0.525196 10 1 0 -0.514849 -2.535983 -1.565114 11 8 0 -0.653230 -0.841701 1.165718 12 16 0 -1.397360 0.370960 0.790287 13 8 0 -2.758447 0.487649 0.368458 14 6 0 2.728402 -0.515950 0.819271 15 1 0 3.084004 -1.457695 1.212796 16 1 0 3.414758 0.301245 0.992643 17 6 0 1.679141 2.085788 -0.176035 18 1 0 2.601106 2.191808 0.374992 19 1 0 1.318908 3.021205 -0.576162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5581361 0.9422892 0.8592706 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 347.7658847329 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\SJ1815ExoDA2ndC=C-C=CTS(3).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) = 0.644093461761E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.89D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.95D-04 Max=5.54D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.89D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.61D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.68D-06 Max=3.50D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.36D-07 Max=6.88D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17073 -1.10934 -1.07006 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90238 -0.85088 -0.77494 -0.74982 -0.71956 Alpha occ. eigenvalues -- -0.63636 -0.61211 -0.60349 -0.58621 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52821 -0.52114 -0.51495 -0.49411 Alpha occ. eigenvalues -- -0.47357 -0.45720 -0.44432 -0.43758 -0.42659 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01500 0.01498 0.02436 0.04756 Alpha virt. eigenvalues -- 0.07911 0.09705 0.13076 0.13464 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19319 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20903 0.21112 0.21597 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23368 0.26995 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29137 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996744 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349813 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900606 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008142 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877096 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353617 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 0.853440 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828564 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854875 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827421 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.624239 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810093 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 6.628820 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327547 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841800 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839686 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400708 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838121 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 0.838665 Mulliken charges: 1 1 C 0.003256 2 C -0.349813 3 C 0.099394 4 C -0.008142 5 C 0.122904 6 C -0.353617 7 H 0.146560 8 H 0.171436 9 H 0.145125 10 H 0.172579 11 O -0.624239 12 S 1.189907 13 O -0.628820 14 C -0.327547 15 H 0.158200 16 H 0.160314 17 C -0.400708 18 H 0.161879 19 H 0.161335 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149816 2 C -0.178377 3 C 0.099394 4 C -0.008142 5 C 0.268029 6 C -0.181039 11 O -0.624239 12 S 1.189907 13 O -0.628820 14 C -0.009034 17 C -0.077494 APT charges: 1 1 C 0.309546 2 C -0.612499 3 C 0.219137 4 C -0.023597 5 C 0.339136 6 C -0.744486 7 H 0.163214 8 H 0.185956 9 H 0.145150 10 H 0.217077 11 O -0.566596 12 S 1.276094 13 O -0.762219 14 C -0.397848 15 H 0.215838 16 H 0.166698 17 C -0.519223 18 H 0.170347 19 H 0.218247 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472759 2 C -0.426544 3 C 0.219137 4 C -0.023597 5 C 0.484287 6 C -0.527409 11 O -0.566596 12 S 1.276094 13 O -0.762219 14 C -0.015312 17 C -0.130629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4754 Y= 0.3335 Z= -0.0774 Tot= 2.4990 N-N= 3.477658847329D+02 E-N=-6.237595636512D+02 KE=-3.449010959089D+01 Exact polarizability: 120.686 -11.424 119.327 18.409 -3.499 76.922 Approx polarizability: 95.199 -15.616 98.132 20.877 -3.365 66.004 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 --- -453.5241 -2.0031 -1.0603 -0.2151 0.1149 0.5473 Low frequencies --- 1.7019 57.3433 91.9022 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2774560 41.3601088 34.4029846 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 -- -453.5241 57.3433 91.9022 Red. masses -- 9.1976 3.7857 7.4143 Frc consts -- 1.1146 0.0073 0.0369 IR Inten -- 35.5574 0.1055 6.8296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.01 0.03 -0.06 0.01 -0.06 0.15 0.10 2 6 -0.20 -0.01 0.32 0.04 -0.04 -0.03 0.03 0.11 0.11 3 6 -0.01 0.02 0.02 -0.02 -0.01 0.06 0.10 0.02 0.01 4 6 -0.01 0.03 0.04 0.04 -0.03 -0.04 0.04 -0.01 -0.01 5 6 -0.35 0.17 0.37 -0.02 -0.01 0.08 -0.03 0.05 0.01 6 6 -0.07 0.05 -0.04 -0.02 -0.04 0.08 -0.10 0.11 0.06 7 1 0.19 0.05 -0.16 0.06 -0.08 -0.02 -0.10 0.20 0.13 8 1 -0.11 -0.04 0.14 0.07 -0.05 -0.09 0.06 0.15 0.15 9 1 -0.28 0.09 0.24 -0.05 0.03 0.14 -0.07 0.03 0.00 10 1 0.24 -0.03 -0.12 -0.06 -0.05 0.14 -0.18 0.14 0.07 11 8 0.27 -0.16 -0.27 0.00 0.09 0.04 0.06 0.15 0.13 12 16 0.09 0.04 -0.11 -0.02 0.05 -0.04 -0.11 0.01 0.00 13 8 0.02 -0.04 -0.02 -0.01 -0.01 -0.08 -0.09 -0.41 -0.20 14 6 0.00 -0.02 -0.02 0.16 -0.07 -0.27 0.06 -0.09 -0.06 15 1 -0.04 -0.02 0.03 0.21 -0.08 -0.34 0.01 -0.12 -0.08 16 1 0.08 -0.05 -0.14 0.22 -0.09 -0.40 0.11 -0.13 -0.07 17 6 0.01 0.01 -0.02 -0.14 0.02 0.25 0.25 -0.04 -0.13 18 1 0.05 0.00 -0.08 -0.20 0.04 0.35 0.33 -0.12 -0.24 19 1 -0.01 0.01 0.01 -0.18 0.04 0.32 0.32 -0.02 -0.13 4 5 6 A A A Frequencies -- 145.8697 175.9634 223.1050 Red. masses -- 6.3133 10.7370 5.6712 Frc consts -- 0.0791 0.1959 0.1663 IR Inten -- 4.2233 6.3444 16.4850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.09 -0.20 0.02 0.14 -0.10 -0.05 0.13 2 6 0.01 -0.01 -0.14 -0.11 0.02 0.10 -0.19 -0.08 0.29 3 6 -0.04 -0.03 -0.05 -0.06 0.03 0.00 -0.04 -0.09 0.09 4 6 -0.06 -0.04 -0.05 -0.04 0.02 -0.03 0.10 -0.08 -0.03 5 6 -0.06 -0.04 -0.10 0.00 -0.01 -0.04 0.20 -0.11 -0.16 6 6 -0.13 -0.02 -0.05 -0.14 0.01 0.06 0.12 -0.06 -0.10 7 1 -0.08 0.00 -0.08 -0.33 0.04 0.25 -0.19 -0.02 0.21 8 1 0.07 -0.01 -0.19 -0.16 0.02 0.15 -0.23 -0.07 0.35 9 1 -0.06 -0.05 -0.13 0.10 -0.03 -0.11 0.21 -0.13 -0.20 10 1 -0.19 -0.01 -0.01 -0.19 0.02 0.09 0.21 -0.07 -0.20 11 8 0.23 0.17 0.06 -0.03 -0.16 0.14 0.06 0.16 -0.08 12 16 0.14 0.10 -0.02 0.13 -0.07 0.12 -0.04 0.11 -0.05 13 8 0.09 -0.22 0.04 0.34 0.12 -0.55 -0.06 0.06 -0.05 14 6 -0.19 -0.03 0.18 -0.05 0.07 -0.01 0.06 -0.01 0.06 15 1 -0.26 -0.03 0.25 0.00 0.08 -0.02 0.14 -0.01 -0.01 16 1 -0.24 -0.02 0.33 -0.09 0.10 0.01 -0.06 0.06 0.22 17 6 -0.15 -0.01 0.17 -0.10 0.05 -0.01 -0.05 -0.07 0.00 18 1 -0.23 -0.01 0.30 -0.08 0.08 -0.06 0.06 -0.05 -0.19 19 1 -0.16 0.01 0.23 -0.16 0.04 0.02 -0.18 -0.07 0.11 7 8 9 A A A Frequencies -- 261.7749 307.3344 329.2925 Red. masses -- 4.4664 12.7609 2.6943 Frc consts -- 0.1803 0.7102 0.1721 IR Inten -- 0.2025 57.5152 7.4992 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 -0.17 0.06 0.03 -0.09 0.02 -0.01 -0.05 2 6 -0.07 -0.03 0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 3 6 -0.10 0.00 0.07 0.00 0.00 -0.01 -0.07 -0.04 -0.01 4 6 -0.10 0.00 0.07 0.03 0.01 -0.03 -0.06 -0.03 -0.01 5 6 -0.07 -0.01 0.01 -0.05 0.05 0.02 -0.04 -0.04 0.01 6 6 0.19 -0.01 -0.17 -0.01 0.04 -0.03 0.00 -0.01 -0.04 7 1 0.37 -0.01 -0.33 0.17 0.05 -0.19 0.07 -0.02 -0.10 8 1 -0.15 -0.04 0.09 -0.06 0.01 0.08 -0.05 0.00 -0.01 9 1 -0.18 0.00 0.07 -0.05 0.03 -0.02 -0.06 -0.03 0.01 10 1 0.36 -0.01 -0.34 0.05 0.04 -0.07 0.04 -0.01 -0.08 11 8 -0.03 0.05 0.11 0.49 0.25 0.21 0.06 0.03 0.01 12 16 0.01 0.08 0.14 -0.18 -0.30 -0.02 -0.03 -0.01 0.04 13 8 0.05 -0.06 -0.06 -0.05 0.35 -0.06 0.00 0.03 -0.02 14 6 -0.04 -0.10 -0.08 -0.04 -0.16 0.05 -0.01 0.24 -0.05 15 1 -0.05 -0.15 -0.18 -0.20 -0.23 0.03 0.22 0.36 0.03 16 1 0.02 -0.15 -0.10 0.06 -0.27 0.15 -0.18 0.42 -0.17 17 6 -0.06 0.00 -0.11 -0.06 0.04 -0.05 0.14 -0.17 0.10 18 1 -0.03 0.05 -0.17 -0.04 0.10 -0.10 0.15 -0.43 0.15 19 1 -0.06 -0.05 -0.23 -0.15 0.01 -0.03 0.37 -0.05 0.19 10 11 12 A A A Frequencies -- 340.2290 402.0571 429.2218 Red. masses -- 11.7506 2.5726 3.0335 Frc consts -- 0.8014 0.2450 0.3293 IR Inten -- 82.0677 0.1909 7.8805 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.01 0.08 0.08 -0.10 -0.05 0.00 0.06 2 6 -0.13 0.06 0.14 0.05 0.00 0.05 0.07 0.01 -0.09 3 6 -0.15 0.03 0.21 0.04 -0.12 0.08 -0.11 0.04 0.19 4 6 -0.16 -0.01 0.14 0.07 -0.12 0.03 -0.12 0.03 0.20 5 6 0.01 -0.08 -0.03 -0.03 -0.05 -0.02 0.04 -0.05 -0.03 6 6 -0.02 0.07 0.01 -0.14 0.06 0.03 -0.03 -0.02 0.03 7 1 0.17 0.11 -0.13 0.25 0.17 -0.25 -0.12 -0.02 0.12 8 1 -0.12 0.09 0.16 0.14 0.05 0.08 0.16 0.01 -0.21 9 1 0.02 -0.11 -0.10 -0.10 -0.09 -0.06 0.13 -0.09 -0.13 10 1 -0.04 0.10 -0.07 -0.36 0.11 0.13 -0.05 -0.01 0.02 11 8 -0.13 0.00 0.42 0.00 0.00 -0.03 0.10 0.03 -0.15 12 16 0.18 -0.08 -0.37 -0.01 0.01 0.02 0.00 0.00 0.01 13 8 0.04 0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 14 6 -0.02 0.05 -0.10 0.10 0.09 0.04 0.01 -0.02 -0.05 15 1 0.20 0.04 -0.33 0.32 0.19 0.06 0.23 -0.11 -0.46 16 1 -0.12 0.13 -0.08 -0.10 0.27 0.02 -0.09 0.02 0.13 17 6 0.03 -0.03 -0.06 -0.12 -0.01 -0.08 0.02 0.01 -0.06 18 1 0.09 -0.07 -0.15 -0.08 0.24 -0.20 -0.12 0.07 0.17 19 1 0.13 -0.04 -0.19 -0.35 -0.13 -0.16 0.27 -0.09 -0.50 13 14 15 A A A Frequencies -- 454.9838 492.3344 550.1948 Red. masses -- 2.8014 3.6295 3.5553 Frc consts -- 0.3417 0.5183 0.6341 IR Inten -- 7.2752 3.7054 2.5292 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 -0.02 0.04 -0.01 0.15 0.11 0.11 0.12 2 6 -0.03 -0.03 0.09 0.17 -0.01 0.08 -0.05 0.20 -0.06 3 6 -0.03 0.13 0.06 0.17 0.05 0.01 -0.08 -0.04 -0.04 4 6 -0.03 0.05 -0.13 -0.12 -0.09 -0.05 -0.09 -0.06 -0.03 5 6 0.06 -0.04 -0.06 -0.12 -0.14 -0.01 0.09 -0.18 0.11 6 6 -0.13 -0.12 0.10 0.02 -0.14 -0.12 0.10 0.07 0.14 7 1 0.41 -0.01 -0.24 -0.12 0.12 0.29 0.14 -0.05 0.08 8 1 -0.10 -0.09 0.01 0.14 -0.03 0.06 -0.03 0.19 -0.08 9 1 0.16 0.03 0.00 -0.14 -0.11 0.03 0.12 -0.18 0.07 10 1 -0.40 -0.08 0.29 0.13 -0.08 -0.35 0.00 0.15 0.02 11 8 0.01 0.00 -0.04 0.02 0.02 0.03 0.04 0.02 -0.10 12 16 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.01 13 8 0.00 0.00 0.00 -0.02 0.01 0.01 0.02 -0.01 0.00 14 6 -0.10 -0.01 -0.03 -0.11 0.08 -0.07 -0.09 -0.03 -0.04 15 1 -0.09 -0.09 -0.22 0.02 0.22 0.12 -0.27 0.06 0.32 16 1 -0.17 -0.02 0.27 -0.20 0.21 -0.30 0.07 -0.09 -0.40 17 6 0.09 0.08 0.01 0.02 0.16 0.00 -0.07 -0.06 -0.03 18 1 0.23 -0.05 -0.19 -0.05 0.41 0.04 0.11 -0.11 -0.33 19 1 0.07 0.15 0.19 -0.16 0.05 -0.12 -0.26 0.00 0.26 16 17 18 A A A Frequencies -- 599.2799 604.6344 721.5996 Red. masses -- 1.1490 1.4061 3.4757 Frc consts -- 0.2431 0.3029 1.0663 IR Inten -- 6.5635 3.9555 4.1592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.04 0.03 0.04 0.00 0.00 0.07 2 6 0.04 0.00 -0.06 -0.02 0.06 0.00 0.03 0.05 -0.06 3 6 -0.02 0.00 0.04 0.02 -0.02 -0.08 -0.18 0.03 0.26 4 6 0.01 -0.01 0.00 0.02 -0.04 -0.09 0.16 -0.05 -0.26 5 6 -0.04 0.02 0.03 0.00 -0.03 0.06 -0.05 0.05 0.01 6 6 0.03 0.00 -0.02 0.05 0.03 0.03 0.03 -0.04 -0.05 7 1 -0.09 -0.02 0.07 0.01 -0.02 0.06 -0.04 0.00 0.10 8 1 0.12 0.00 -0.14 -0.09 0.06 0.08 0.23 0.03 -0.33 9 1 -0.08 0.03 0.06 -0.10 0.01 0.16 -0.25 0.16 0.26 10 1 0.11 -0.02 -0.07 0.03 0.05 0.00 0.06 -0.04 -0.08 11 8 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.02 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 0.01 0.00 0.00 14 6 0.01 0.00 0.00 -0.03 -0.01 0.00 0.01 0.01 0.04 15 1 0.18 -0.06 -0.30 0.22 -0.11 -0.46 -0.21 0.08 0.41 16 1 -0.16 0.08 0.31 -0.31 0.12 0.54 0.07 -0.03 -0.03 17 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 -0.03 -0.03 18 1 0.31 -0.08 -0.51 -0.22 0.04 0.31 -0.04 -0.01 0.02 19 1 -0.29 0.08 0.45 0.12 -0.06 -0.25 0.21 -0.10 -0.39 19 20 21 A A A Frequencies -- 783.7598 824.2959 840.9292 Red. masses -- 1.3368 5.2241 3.0392 Frc consts -- 0.4838 2.0914 1.2663 IR Inten -- 115.6070 0.1228 1.2026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 0.20 0.01 0.24 0.06 0.02 0.04 2 6 0.00 0.02 0.01 -0.06 0.21 -0.02 0.12 -0.06 0.09 3 6 0.01 -0.01 -0.02 -0.04 -0.04 -0.15 0.02 -0.15 0.03 4 6 0.01 0.01 -0.02 0.04 0.08 0.15 -0.09 0.11 -0.05 5 6 0.02 -0.01 0.01 -0.09 0.10 -0.14 0.04 0.18 -0.03 6 6 -0.06 0.02 0.03 -0.11 -0.27 -0.13 0.05 0.02 -0.01 7 1 0.32 0.04 -0.28 0.27 0.14 0.14 -0.08 0.14 0.17 8 1 0.31 0.01 -0.36 -0.02 0.12 -0.26 0.31 0.02 0.04 9 1 0.40 -0.14 -0.34 -0.16 0.19 0.04 0.21 0.22 -0.01 10 1 0.41 -0.03 -0.31 -0.25 -0.16 -0.19 -0.14 -0.01 0.29 11 8 0.03 -0.07 0.06 0.00 -0.01 0.02 0.01 -0.01 0.00 12 16 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 13 8 -0.05 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 0.00 -0.01 0.14 0.02 0.06 -0.13 0.07 -0.09 15 1 -0.01 -0.01 -0.02 0.08 -0.07 -0.06 -0.40 -0.10 -0.21 16 1 -0.02 0.00 0.06 0.29 -0.12 0.08 0.01 -0.10 0.02 17 6 0.00 -0.01 0.00 -0.09 -0.08 -0.04 -0.04 -0.18 0.01 18 1 -0.04 0.01 0.05 -0.11 -0.30 0.06 -0.06 0.08 -0.05 19 1 -0.01 -0.02 -0.02 0.02 0.02 0.13 -0.33 -0.33 -0.12 22 23 24 A A A Frequencies -- 863.5557 920.2798 945.9348 Red. masses -- 2.6199 1.4089 1.5572 Frc consts -- 1.1511 0.7030 0.8210 IR Inten -- 4.6200 4.4556 7.6815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.04 0.08 0.01 -0.04 -0.02 0.02 -0.03 2 6 0.02 -0.02 0.02 0.06 0.01 -0.07 0.03 -0.04 0.03 3 6 0.01 -0.03 0.00 -0.03 -0.01 0.03 0.00 0.00 -0.01 4 6 0.00 0.03 -0.02 0.02 0.01 -0.02 0.01 0.04 0.01 5 6 -0.01 0.04 -0.01 -0.03 0.00 0.02 0.01 -0.14 0.02 6 6 -0.09 -0.02 0.08 -0.08 -0.03 0.04 -0.02 0.02 -0.01 7 1 0.34 0.07 -0.31 -0.27 -0.01 0.27 -0.03 0.10 -0.02 8 1 -0.05 0.01 0.18 -0.47 0.01 0.55 0.16 -0.01 -0.05 9 1 -0.04 0.12 0.12 0.25 -0.07 -0.19 -0.28 -0.07 0.19 10 1 0.62 -0.09 -0.44 0.28 -0.04 -0.26 -0.05 0.09 -0.17 11 8 -0.11 0.18 -0.10 0.02 -0.04 0.01 0.01 -0.01 0.00 12 16 0.01 -0.08 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 13 8 0.14 -0.03 0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 14 6 -0.01 0.02 -0.01 0.02 0.02 0.00 0.04 0.13 -0.01 15 1 -0.07 -0.02 -0.05 -0.10 -0.03 -0.01 -0.48 -0.20 -0.21 16 1 0.02 -0.02 0.05 0.09 -0.06 0.08 0.44 -0.33 0.29 17 6 0.00 -0.03 0.01 -0.01 -0.02 0.01 -0.02 0.01 -0.02 18 1 -0.02 0.04 0.02 0.04 0.00 -0.08 -0.02 -0.15 0.02 19 1 -0.05 -0.06 -0.04 -0.03 -0.05 -0.05 0.10 0.08 0.06 25 26 27 A A A Frequencies -- 950.0710 981.8487 988.1012 Red. masses -- 1.5577 1.6264 1.5643 Frc consts -- 0.8284 0.9238 0.8999 IR Inten -- 3.4817 13.5766 43.9891 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.01 -0.09 0.01 0.07 0.08 0.01 -0.08 2 6 0.09 -0.07 0.07 0.09 -0.01 -0.04 -0.05 0.00 0.04 3 6 -0.04 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 4 6 0.00 -0.01 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.02 5 6 -0.01 0.02 0.02 0.08 0.02 -0.05 0.09 0.00 -0.06 6 6 -0.01 0.03 0.02 0.00 0.00 0.01 -0.09 0.01 0.07 7 1 -0.16 0.15 0.19 0.39 0.10 -0.36 -0.36 -0.03 0.31 8 1 0.19 -0.03 0.00 -0.20 0.03 0.41 0.21 0.00 -0.29 9 1 0.14 -0.03 -0.12 -0.36 0.21 0.41 -0.36 0.20 0.41 10 1 0.05 0.03 -0.03 0.09 -0.03 0.00 0.36 -0.04 -0.25 11 8 -0.01 0.02 -0.01 0.05 -0.07 0.01 0.02 -0.03 0.00 12 16 0.00 -0.01 0.00 0.01 0.03 0.00 0.01 0.00 0.00 13 8 0.02 0.00 0.01 -0.07 0.01 -0.02 -0.03 0.01 -0.01 14 6 -0.02 -0.04 0.00 -0.03 -0.03 0.00 -0.02 -0.03 0.00 15 1 0.12 0.06 0.07 0.08 0.03 0.01 0.12 0.04 0.02 16 1 -0.14 0.10 -0.06 -0.08 0.06 -0.15 -0.09 0.07 -0.14 17 6 -0.12 0.04 -0.08 -0.04 0.01 -0.01 0.02 -0.01 0.00 18 1 -0.07 -0.65 0.07 0.03 -0.20 -0.06 -0.03 0.09 0.05 19 1 0.42 0.31 0.19 0.12 0.06 0.01 -0.10 -0.03 0.04 28 29 30 A A A Frequencies -- 1026.0226 1039.1711 1137.3337 Red. masses -- 1.3821 1.3604 1.5416 Frc consts -- 0.8572 0.8655 1.1749 IR Inten -- 50.1266 115.9324 13.2664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.04 -0.10 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.08 0.00 3 6 -0.03 0.01 0.05 0.01 0.00 -0.01 0.03 -0.03 0.02 4 6 0.01 -0.01 -0.02 0.02 -0.01 -0.05 0.00 0.02 0.00 5 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.05 0.05 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.03 7 1 0.03 0.01 -0.03 -0.02 0.00 0.01 -0.10 0.14 -0.06 8 1 -0.06 0.00 0.08 0.02 0.00 -0.03 0.43 0.39 0.30 9 1 0.03 0.00 -0.01 0.06 -0.01 -0.03 0.48 0.25 0.33 10 1 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.07 -0.22 0.16 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 -0.02 0.01 0.05 -0.07 0.03 0.14 0.00 -0.01 0.00 15 1 0.09 -0.04 -0.18 0.30 -0.13 -0.58 0.04 0.02 0.02 16 1 0.10 -0.04 -0.18 0.31 -0.13 -0.57 0.00 0.00 0.01 17 6 0.08 -0.02 -0.14 -0.02 0.01 0.04 -0.01 0.02 -0.01 18 1 -0.34 0.08 0.55 0.11 -0.03 -0.17 -0.01 -0.02 0.01 19 1 -0.33 0.11 0.56 0.11 -0.03 -0.18 0.07 0.06 0.03 31 32 33 A A A Frequencies -- 1146.7093 1160.5035 1182.5623 Red. masses -- 1.4849 11.1759 1.0783 Frc consts -- 1.1504 8.8680 0.8885 IR Inten -- 40.9461 200.9047 2.6889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.03 0.01 0.00 0.00 -0.01 2 6 0.04 -0.06 0.01 0.00 -0.05 0.02 0.02 0.02 0.01 3 6 -0.07 0.03 -0.04 -0.02 0.01 -0.01 -0.04 0.03 -0.03 4 6 0.02 0.10 0.00 0.02 0.04 -0.02 0.00 -0.03 0.00 5 6 0.01 -0.07 0.05 -0.08 0.00 0.05 0.02 -0.01 0.02 6 6 0.00 0.00 -0.03 0.03 -0.01 0.00 0.00 -0.02 -0.01 7 1 -0.02 0.49 0.00 0.01 0.23 -0.01 -0.05 0.70 0.02 8 1 -0.15 -0.18 -0.11 -0.08 -0.17 -0.26 -0.15 -0.10 -0.13 9 1 0.30 0.16 0.28 0.33 0.07 0.01 -0.15 -0.14 -0.11 10 1 -0.33 0.28 -0.39 -0.23 0.21 -0.28 0.31 -0.32 0.43 11 8 0.00 -0.01 0.01 -0.11 0.21 -0.08 0.00 0.00 0.00 12 16 -0.02 0.01 -0.01 0.33 -0.14 0.11 0.00 0.00 0.00 13 8 0.04 0.00 0.01 -0.53 0.05 -0.16 0.00 0.00 0.00 14 6 0.01 -0.05 0.02 0.01 -0.02 0.01 0.01 0.00 0.00 15 1 0.20 0.07 0.09 0.11 0.04 0.04 -0.01 -0.01 -0.01 16 1 -0.08 0.06 -0.04 -0.01 0.01 0.03 0.03 -0.02 0.02 17 6 0.02 -0.04 0.02 0.00 -0.02 0.01 0.01 -0.01 0.01 18 1 0.01 0.09 -0.01 0.00 0.01 0.00 0.00 0.05 -0.01 19 1 -0.16 -0.13 -0.07 -0.05 -0.06 -0.05 -0.05 -0.03 -0.02 34 35 36 A A A Frequencies -- 1244.5493 1305.5616 1328.8850 Red. masses -- 1.3880 1.3338 1.2450 Frc consts -- 1.2667 1.3395 1.2954 IR Inten -- 0.3060 15.3513 17.5478 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.05 0.00 -0.02 0.01 -0.03 2 6 0.02 -0.02 0.01 -0.07 -0.01 -0.05 -0.02 0.04 0.00 3 6 -0.08 0.04 -0.05 0.02 -0.04 0.02 0.07 -0.01 0.04 4 6 0.03 0.12 -0.02 0.01 -0.06 0.01 0.04 0.07 0.01 5 6 0.01 -0.03 0.02 0.05 0.08 0.03 0.01 -0.02 0.03 6 6 0.00 -0.02 0.01 0.02 -0.04 0.04 0.00 -0.04 -0.01 7 1 0.01 -0.05 0.00 -0.02 0.43 0.02 -0.03 0.01 -0.03 8 1 0.47 0.33 0.39 0.11 0.12 0.10 -0.12 -0.05 -0.10 9 1 -0.43 -0.35 -0.33 -0.11 -0.07 -0.12 -0.10 -0.11 -0.07 10 1 -0.02 -0.01 -0.02 -0.21 0.21 -0.32 -0.03 -0.01 -0.03 11 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.04 0.01 0.00 0.01 0.00 0.02 -0.01 0.02 15 1 0.14 0.05 0.05 -0.32 -0.18 -0.13 -0.36 -0.22 -0.15 16 1 -0.07 0.06 -0.05 -0.18 0.19 -0.13 -0.33 0.35 -0.25 17 6 0.02 -0.03 0.02 -0.01 0.00 -0.01 0.00 0.03 0.00 18 1 0.00 0.10 -0.02 0.00 0.34 -0.06 0.02 -0.50 0.10 19 1 -0.11 -0.09 -0.05 0.33 0.20 0.16 -0.32 -0.18 -0.17 37 38 39 A A A Frequencies -- 1344.2581 1371.2762 1435.2453 Red. masses -- 1.3857 2.4105 4.2110 Frc consts -- 1.4753 2.6705 5.1108 IR Inten -- 5.1251 31.9821 6.5376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 -0.03 0.02 -0.04 -0.13 0.12 -0.16 2 6 -0.06 0.00 -0.04 -0.03 0.06 -0.01 0.19 0.13 0.17 3 6 0.06 0.01 0.03 0.15 -0.13 0.11 -0.11 0.06 -0.07 4 6 -0.04 -0.06 -0.01 0.02 0.22 -0.04 -0.03 -0.13 0.01 5 6 0.04 0.07 0.01 0.01 -0.05 0.04 0.16 0.13 0.15 6 6 0.03 -0.03 0.04 0.00 -0.05 0.00 0.00 -0.23 -0.01 7 1 -0.02 0.29 0.00 -0.03 0.03 -0.03 -0.08 -0.44 -0.14 8 1 0.09 0.10 0.07 -0.33 -0.18 -0.24 -0.26 -0.19 -0.27 9 1 -0.12 -0.06 -0.11 -0.28 -0.24 -0.18 -0.19 -0.21 -0.19 10 1 -0.15 0.15 -0.22 -0.02 -0.04 -0.01 -0.24 0.04 -0.32 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 -0.05 0.02 -0.03 -0.07 -0.03 -0.03 -0.01 0.01 -0.01 15 1 0.31 0.21 0.12 0.36 0.24 0.13 0.00 0.00 0.00 16 1 0.27 -0.31 0.21 0.08 -0.14 0.07 0.05 -0.08 0.05 17 6 0.02 0.06 0.00 -0.06 -0.05 -0.03 -0.01 -0.03 0.00 18 1 0.03 -0.45 0.10 -0.04 0.18 -0.05 -0.03 0.12 -0.04 19 1 -0.32 -0.15 -0.17 0.39 0.19 0.19 0.01 0.00 0.01 40 41 42 A A A Frequencies -- 1499.9030 1604.8252 1763.8676 Red. masses -- 10.2187 8.7236 9.9429 Frc consts -- 13.5448 13.2374 18.2261 IR Inten -- 258.6415 48.8708 7.6443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.52 -0.01 0.11 0.39 0.17 -0.01 -0.02 0.00 2 6 -0.11 -0.29 -0.03 -0.18 -0.34 -0.19 -0.05 -0.02 -0.04 3 6 0.00 0.04 -0.03 0.03 -0.03 0.02 0.27 0.57 0.07 4 6 0.03 0.01 0.00 0.01 -0.04 0.01 0.27 -0.10 0.16 5 6 -0.28 0.02 -0.22 0.26 0.06 0.29 0.00 -0.02 0.00 6 6 0.29 -0.28 0.39 -0.23 -0.04 -0.31 -0.02 0.01 -0.02 7 1 0.06 0.09 -0.05 0.12 -0.30 0.09 0.00 0.01 -0.03 8 1 0.02 -0.20 -0.17 0.12 -0.08 0.08 0.09 0.08 0.06 9 1 -0.12 0.01 -0.23 -0.04 -0.18 0.02 0.06 0.00 0.04 10 1 0.10 0.00 -0.01 0.09 -0.28 0.18 0.00 -0.01 -0.01 11 8 0.08 -0.08 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 12 16 -0.01 0.03 -0.02 0.01 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 0.00 0.02 -0.06 0.00 -0.03 -0.21 0.04 -0.12 15 1 0.00 -0.02 -0.01 0.00 0.03 -0.01 -0.08 0.09 -0.06 16 1 -0.02 0.04 -0.02 -0.02 -0.05 0.02 -0.08 -0.10 -0.02 17 6 0.02 -0.01 0.02 0.04 0.06 0.01 -0.23 -0.43 -0.06 18 1 0.01 0.05 0.02 0.05 -0.03 0.03 -0.22 -0.01 -0.13 19 1 -0.02 -0.03 -0.03 -0.03 0.02 -0.02 0.08 -0.23 0.09 43 44 45 A A A Frequencies -- 1768.1606 2723.3997 2729.5457 Red. masses -- 9.8045 1.0945 1.0945 Frc consts -- 18.0600 4.7830 4.8045 IR Inten -- 7.1261 37.0985 41.5770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.04 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 -0.19 -0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 -0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.05 -0.03 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.01 0.00 0.01 -0.05 0.00 -0.05 8 1 -0.05 0.00 -0.03 -0.01 0.02 -0.01 0.06 -0.14 0.05 9 1 0.09 0.05 0.03 -0.03 0.13 -0.09 0.00 -0.01 0.00 10 1 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 11 8 -0.01 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 -0.44 0.05 -0.24 0.02 0.08 -0.01 0.00 0.01 0.00 15 1 -0.07 0.24 -0.09 0.26 -0.56 0.26 0.03 -0.06 0.03 16 1 -0.16 -0.21 -0.05 -0.48 -0.51 -0.14 -0.05 -0.05 -0.01 17 6 0.13 0.22 0.04 -0.01 0.00 0.00 0.06 -0.04 0.05 18 1 0.12 0.01 0.07 0.06 0.01 0.04 -0.61 -0.12 -0.35 19 1 -0.08 0.10 -0.07 0.02 -0.06 0.02 -0.19 0.60 -0.23 46 47 48 A A A Frequencies -- 2736.1216 2739.2548 2750.0670 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7347 4.7330 4.7823 IR Inten -- 101.5565 34.8604 135.0303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.04 0.00 -0.05 0.02 -0.01 0.03 2 6 0.00 -0.01 0.00 0.01 -0.03 0.01 0.03 -0.06 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.06 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.06 0.00 0.06 0.57 0.01 0.64 -0.31 -0.01 -0.35 8 1 -0.06 0.13 -0.05 -0.18 0.40 -0.15 -0.33 0.73 -0.27 9 1 -0.18 0.79 -0.51 0.03 -0.14 0.09 0.01 -0.05 0.03 10 1 -0.06 -0.14 -0.06 -0.04 -0.08 -0.04 0.07 0.18 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.07 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.09 0.10 0.03 -0.01 -0.01 0.00 -0.01 -0.01 0.00 17 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 18 1 -0.03 -0.01 -0.02 -0.08 -0.02 -0.05 -0.10 -0.02 -0.06 19 1 -0.01 0.03 -0.01 -0.02 0.08 -0.03 0.00 0.02 -0.01 49 50 51 A A A Frequencies -- 2769.2553 2780.2839 2790.1239 Red. masses -- 1.0746 1.0549 1.0543 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5664 217.4660 151.8343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.06 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.13 0.00 0.15 0.01 0.00 0.01 -0.03 0.00 -0.03 8 1 0.04 -0.09 0.03 0.00 0.00 0.00 -0.02 0.05 -0.02 9 1 -0.03 0.12 -0.08 -0.01 0.04 -0.02 0.01 -0.03 0.02 10 1 0.34 0.82 0.33 0.04 0.09 0.04 -0.02 -0.06 -0.02 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 0.00 0.00 0.05 -0.01 0.03 -0.02 0.00 -0.01 15 1 0.03 -0.09 0.04 -0.22 0.58 -0.24 0.10 -0.25 0.11 16 1 0.06 0.08 0.02 -0.39 -0.46 -0.10 0.17 0.20 0.04 17 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.05 -0.01 18 1 0.03 0.00 0.02 0.23 0.03 0.14 0.53 0.06 0.32 19 1 -0.01 0.02 -0.01 -0.10 0.26 -0.11 -0.22 0.58 -0.25 ------------------- - 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 -- 1158.269281915.273112100.31773 X 0.99860 0.02358 0.04730 Y -0.02256 0.99950 -0.02194 Z -0.04780 0.02084 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07478 0.04522 0.04124 Rotational constants (GHZ): 1.55814 0.94229 0.85927 1 imaginary frequencies ignored. Zero-point vibrational energy 344900.0 (Joules/Mol) 82.43309 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.50 132.23 209.87 253.17 321.00 (Kelvin) 376.64 442.19 473.78 489.51 578.47 617.55 654.62 708.36 791.61 862.23 869.93 1038.22 1127.65 1185.98 1209.91 1242.46 1324.08 1360.99 1366.94 1412.66 1421.66 1476.22 1495.13 1636.37 1649.86 1669.70 1701.44 1790.63 1878.41 1911.97 1934.09 1972.96 2065.00 2158.02 2308.98 2537.81 2543.99 3918.36 3927.20 3936.66 3941.17 3956.73 3984.34 4000.20 4014.36 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095631 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102072 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.737 98.716 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.775 27.528 Vibration 1 0.596 1.975 4.547 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.725 Vibration 4 0.628 1.872 2.371 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.791 1.407 0.861 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.678 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103056D-43 -43.986926 -101.283639 Total V=0 0.273447D+17 16.436874 37.847300 Vib (Bot) 0.155794D-57 -57.807449 -133.106570 Vib (Bot) 1 0.360226D+01 0.556575 1.281560 Vib (Bot) 2 0.223647D+01 0.349563 0.804898 Vib (Bot) 3 0.139170D+01 0.143547 0.330529 Vib (Bot) 4 0.114301D+01 0.058049 0.133664 Vib (Bot) 5 0.885434D+00 -0.052844 -0.121677 Vib (Bot) 6 0.741330D+00 -0.129988 -0.299309 Vib (Bot) 7 0.616216D+00 -0.210267 -0.484157 Vib (Bot) 8 0.567664D+00 -0.245909 -0.566226 Vib (Bot) 9 0.545686D+00 -0.263057 -0.605712 Vib (Bot) 10 0.442643D+00 -0.353947 -0.814992 Vib (Bot) 11 0.406187D+00 -0.391274 -0.900941 Vib (Bot) 12 0.375380D+00 -0.425529 -0.979816 Vib (Bot) 13 0.336088D+00 -0.473546 -1.090381 Vib (Bot) 14 0.285178D+00 -0.544885 -1.254643 Vib (Bot) 15 0.249350D+00 -0.603191 -1.388898 Vib (Bot) 16 0.245781D+00 -0.609452 -1.403315 Vib (V=0) 0.413381D+03 2.616350 6.024370 Vib (V=0) 1 0.413679D+01 0.616664 1.419920 Vib (V=0) 2 0.279168D+01 0.445865 1.026643 Vib (V=0) 3 0.197880D+01 0.296401 0.682489 Vib (V=0) 4 0.174758D+01 0.242438 0.558235 Vib (V=0) 5 0.151685D+01 0.180944 0.416639 Vib (V=0) 6 0.139419D+01 0.144321 0.332312 Vib (V=0) 7 0.129355D+01 0.111783 0.257391 Vib (V=0) 8 0.125647D+01 0.099151 0.228304 Vib (V=0) 9 0.124012D+01 0.093463 0.215206 Vib (V=0) 10 0.116778D+01 0.067362 0.155106 Vib (V=0) 11 0.114420D+01 0.058500 0.134702 Vib (V=0) 12 0.112523D+01 0.051241 0.117986 Vib (V=0) 13 0.110246D+01 0.042362 0.097542 Vib (V=0) 14 0.107561D+01 0.031655 0.072887 Vib (V=0) 15 0.105873D+01 0.024784 0.057067 Vib (V=0) 16 0.105714D+01 0.024134 0.055570 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772697D+06 5.888009 13.557642 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001025 0.000022300 -0.000033232 2 6 -0.000008014 -0.000030932 -0.000001695 3 6 -0.000002072 -0.000014787 0.000002472 4 6 0.000070423 0.000041046 0.000073969 5 6 -0.000032237 -0.000004649 -0.000067694 6 6 -0.000019804 -0.000035002 0.000023185 7 1 0.000007054 -0.000006099 0.000020815 8 1 0.000005453 0.000002005 0.000011644 9 1 0.000017362 0.000018032 0.000013423 10 1 -0.000007467 0.000003320 -0.000002290 11 8 0.000037879 -0.000046154 -0.000058904 12 16 -0.000018184 0.000073721 0.000047082 13 8 -0.000010837 -0.000010733 -0.000010991 14 6 -0.000031557 -0.000021647 -0.000002707 15 1 -0.000003707 -0.000000988 -0.000004158 16 1 0.000006333 0.000003839 0.000007225 17 6 -0.000012000 0.000001744 -0.000008438 18 1 0.000002813 0.000002259 -0.000004996 19 1 -0.000000412 0.000002724 -0.000004711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073969 RMS 0.000027017 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048877 RMS 0.000014427 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 --- -0.05274 0.00196 0.00896 0.01059 0.01119 Eigenvalues --- 0.01241 0.01713 0.01864 0.01902 0.01983 Eigenvalues --- 0.02448 0.02685 0.03040 0.03088 0.03836 Eigenvalues --- 0.04389 0.05422 0.07124 0.08235 0.08530 Eigenvalues --- 0.08582 0.09645 0.10105 0.10514 0.10677 Eigenvalues --- 0.10770 0.10869 0.12315 0.13552 0.14774 Eigenvalues --- 0.16636 0.17485 0.22098 0.25506 0.26380 Eigenvalues --- 0.26833 0.26941 0.27319 0.27900 0.27939 Eigenvalues --- 0.28108 0.32628 0.37427 0.37839 0.44738 Eigenvalues --- 0.47456 0.52520 0.55669 0.66427 0.75514 Eigenvalues --- 0.76824 Eigenvectors required to have negative eigenvalues: R13 R9 D23 R15 D1 1 0.66546 0.27571 -0.20006 -0.19906 -0.19825 D35 D14 D3 D9 D36 1 0.17669 -0.16321 -0.16291 0.15933 0.15659 Angle between quadratic step and forces= 69.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00255940 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62304 0.00000 0.00000 -0.00005 -0.00005 2.62300 R2 2.66842 0.00000 0.00000 0.00001 0.00001 2.66843 R3 2.06353 0.00000 0.00000 -0.00001 -0.00001 2.06352 R4 2.79275 -0.00002 0.00000 -0.00005 -0.00005 2.79270 R5 2.06304 0.00000 0.00000 -0.00001 -0.00001 2.06304 R6 2.81181 0.00000 0.00000 0.00003 0.00003 2.81185 R7 2.53486 -0.00001 0.00000 0.00001 0.00001 2.53487 R8 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 R9 4.66031 0.00003 0.00000 0.00154 0.00154 4.66185 R10 2.53201 0.00000 0.00000 -0.00002 -0.00002 2.53199 R11 2.62395 0.00000 0.00000 -0.00002 -0.00002 2.62393 R12 2.06274 0.00000 0.00000 -0.00003 -0.00003 2.06271 R13 3.67293 -0.00002 0.00000 0.00013 0.00013 3.67305 R14 2.05117 0.00000 0.00000 0.00002 0.00002 2.05119 R15 2.78068 0.00005 0.00000 0.00005 0.00005 2.78073 R16 2.70179 0.00000 0.00000 -0.00008 -0.00008 2.70171 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.04313 0.00000 0.00000 -0.00001 -0.00001 2.04312 R19 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R20 2.03957 0.00000 0.00000 -0.00002 -0.00002 2.03955 A1 2.09103 0.00000 0.00000 -0.00002 -0.00002 2.09101 A2 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A3 2.08274 0.00001 0.00000 0.00007 0.00007 2.08281 A4 2.09813 -0.00001 0.00000 0.00025 0.00025 2.09838 A5 2.09274 0.00000 0.00000 -0.00006 -0.00005 2.09269 A6 2.03312 0.00000 0.00000 -0.00003 -0.00003 2.03309 A7 2.01071 0.00001 0.00000 0.00001 0.00001 2.01072 A8 2.11990 -0.00001 0.00000 0.00001 0.00001 2.11991 A9 2.15256 0.00000 0.00000 -0.00001 -0.00001 2.15254 A10 2.01241 0.00001 0.00000 -0.00004 -0.00004 2.01238 A11 1.57347 0.00001 0.00000 -0.00129 -0.00129 1.57218 A12 2.16509 -0.00004 0.00000 -0.00018 -0.00018 2.16491 A13 2.10554 0.00003 0.00000 0.00023 0.00023 2.10576 A14 2.18054 0.00001 0.00000 0.00164 0.00164 2.18218 A15 2.08821 -0.00003 0.00000 -0.00051 -0.00051 2.08770 A16 2.04542 0.00001 0.00000 0.00027 0.00027 2.04569 A17 2.11557 0.00001 0.00000 -0.00001 -0.00001 2.11557 A18 1.70012 -0.00001 0.00000 0.00012 0.00012 1.70025 A19 1.66680 0.00000 0.00000 0.00011 0.00011 1.66690 A20 2.06038 0.00002 0.00000 0.00015 0.00015 2.06052 A21 2.09739 -0.00001 0.00000 -0.00014 -0.00014 2.09725 A22 2.11448 0.00000 0.00000 0.00000 0.00000 2.11449 A23 1.76849 -0.00001 0.00000 0.00056 0.00056 1.76905 A24 2.08107 -0.00003 0.00000 -0.00030 -0.00030 2.08077 A25 2.24460 0.00002 0.00000 0.00026 0.00026 2.24486 A26 2.15455 0.00000 0.00000 -0.00001 -0.00001 2.15453 A27 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A28 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A29 2.15860 -0.00001 0.00000 -0.00006 -0.00006 2.15853 A30 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A31 1.97061 0.00001 0.00000 0.00006 0.00006 1.97068 D1 0.46970 0.00000 0.00000 -0.00046 -0.00046 0.46923 D2 -3.04730 -0.00001 0.00000 0.00004 0.00004 -3.04726 D3 -2.80839 0.00001 0.00000 -0.00001 -0.00001 -2.80839 D4 -0.04220 0.00001 0.00000 0.00050 0.00050 -0.04170 D5 0.00487 0.00000 0.00000 -0.00082 -0.00082 0.00406 D6 2.98998 0.00001 0.00000 -0.00079 -0.00079 2.98919 D7 -3.00169 -0.00001 0.00000 -0.00126 -0.00126 -3.00296 D8 -0.01659 -0.00001 0.00000 -0.00123 -0.00123 -0.01782 D9 -0.41565 0.00001 0.00000 0.00291 0.00291 -0.41274 D10 2.72029 0.00001 0.00000 0.00360 0.00360 2.72389 D11 3.08898 0.00001 0.00000 0.00242 0.00242 3.09141 D12 -0.05827 0.00001 0.00000 0.00312 0.00312 -0.05515 D13 -0.06923 -0.00001 0.00000 -0.00387 -0.00387 -0.07310 D14 -0.89268 0.00000 0.00000 -0.00259 -0.00259 -0.89527 D15 3.05411 0.00000 0.00000 -0.00351 -0.00351 3.05060 D16 3.07814 -0.00002 0.00000 -0.00458 -0.00458 3.07356 D17 2.25469 0.00000 0.00000 -0.00330 -0.00330 2.25139 D18 -0.08170 0.00000 0.00000 -0.00422 -0.00422 -0.08593 D19 -3.13523 0.00000 0.00000 -0.00048 -0.00048 -3.13571 D20 -0.00702 0.00000 0.00000 -0.00038 -0.00038 -0.00740 D21 0.00024 0.00000 0.00000 0.00027 0.00027 0.00051 D22 3.12844 0.00000 0.00000 0.00038 0.00038 3.12882 D23 0.53200 0.00001 0.00000 0.00269 0.00269 0.53470 D24 -2.88323 0.00000 0.00000 0.00175 0.00175 -2.88148 D25 -2.59201 -0.00001 0.00000 0.00235 0.00235 -2.58966 D26 0.27594 -0.00002 0.00000 0.00141 0.00141 0.27735 D27 -0.02449 0.00004 0.00000 0.00252 0.00252 -0.02196 D28 2.30074 0.00001 0.00000 0.00211 0.00211 2.30285 D29 3.13398 -0.00001 0.00000 -0.00068 -0.00068 3.13331 D30 -0.01042 -0.00002 0.00000 -0.00098 -0.00098 -0.01140 D31 -0.02679 0.00000 0.00000 -0.00030 -0.00030 -0.02709 D32 3.11199 0.00000 0.00000 -0.00061 -0.00061 3.11138 D33 1.06708 0.00000 0.00000 -0.00019 -0.00019 1.06690 D34 -2.07732 0.00000 0.00000 -0.00049 -0.00049 -2.07781 D35 -0.51165 0.00000 0.00000 -0.00024 -0.00024 -0.51189 D36 2.78803 -0.00001 0.00000 -0.00026 -0.00026 2.78777 D37 2.91483 0.00001 0.00000 0.00070 0.00070 2.91553 D38 -0.06867 0.00001 0.00000 0.00068 0.00068 -0.06798 D39 1.15101 0.00001 0.00000 0.00050 0.00050 1.15151 D40 -1.83249 0.00001 0.00000 0.00048 0.00048 -1.83201 D41 -0.89986 0.00005 0.00000 0.00172 0.00172 -0.89814 D42 -3.03816 0.00004 0.00000 0.00168 0.00168 -3.03648 D43 2.46649 0.00002 0.00000 -0.00065 -0.00065 2.46583 D44 1.85673 0.00002 0.00000 -0.00086 -0.00086 1.85587 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009387 0.001800 NO RMS Displacement 0.002559 0.001200 NO Predicted change in Energy=-3.200899D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C8H8O2S1|SJ1815|09-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.4603479008,-0.9480920478,0.2228430386|C,- 1.3015326014,-2.0441905376,0.3557799223|C,-0.7517877092,-3.4148069463, 0.29866372|C,0.5393925034,-3.5498719412,-0.4283852133|C,1.0415835601,- 2.3041256105,-1.0699870762|C,0.7443229602,-1.0718018196,-0.5033814456| H,-0.7801346161,0.0385505719,0.5644264164|H,-2.2731832863,-1.929053632 8,0.8400144612|H,1.8382080435,-2.4096797162,-1.8087321687|H,1.33653256 02,-0.1912896403,-0.731740695|O,-0.4135018854,-2.3453944851,-2.3579002 633|S,-1.7892416219,-2.1020835451,-1.8959838494|O,-2.6023478717,-0.941 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0001479,-0.00000247,-0.00007042,-0.00004105,-0.00007397,0.00003224,0.0 0000465,0.00006769,0.00001980,0.00003500,-0.00002319,-0.00000705,0.000 00610,-0.00002082,-0.00000545,-0.00000200,-0.00001164,-0.00001736,-0.0 0001803,-0.00001342,0.00000747,-0.00000332,0.00000229,-0.00003788,0.00 004615,0.00005890,0.00001818,-0.00007372,-0.00004708,0.00001084,0.0000 1073,0.00001099,0.00003156,0.00002165,0.00000271,0.00000371,0.00000099 ,0.00000416,-0.00000633,-0.00000384,-0.00000723,0.00001200,-0.00000174 ,0.00000844,-0.00000281,-0.00000226,0.00000500,0.00000041,-0.00000272, 0.00000471|||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. 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 Fri Feb 09 12:47:31 2018.