Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1276. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.74782 -1.09308 -0.46919 C -1.60605 -1.54837 0.10121 C -0.60179 -0.63369 0.6378 C -0.86472 0.79351 0.52612 C -2.0941 1.2205 -0.12604 C -3.00091 0.32593 -0.58977 H 0.8397 -2.16559 1.08271 H -3.50476 -1.77728 -0.8528 H -1.40614 -2.61463 0.19689 C 0.60198 -1.11092 1.09362 C 0.09821 1.71475 0.87342 H -2.26213 2.2943 -0.21588 H -3.92924 0.64127 -1.0601 H 0.88714 1.51635 1.59089 S 1.79738 -0.14483 -0.77157 O 1.20266 1.18718 -0.76429 O 1.37708 -1.30801 -1.48302 H 0.01391 2.76094 0.60023 H 1.23431 -0.56458 1.78273 Add virtual bond connecting atoms O16 and C11 Dist= 3.86D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3551 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4464 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4605 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4555 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3728 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4557 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3772 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3556 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0812 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0831 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0847 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0446 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0846 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4588 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4268 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.806 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4884 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7056 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5735 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3725 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0436 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4961 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4791 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6512 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3309 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6822 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4827 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6433 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1194 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2333 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1219 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0298 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8482 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.908 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.2173 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.721 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.5746 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 90.177 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 121.8306 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 95.1485 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.5529 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 95.1137 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.8132 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 117.3771 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1963 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9894 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8638 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0707 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2244 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6623 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8335 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2798 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.6095 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.7074 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4525 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.4495 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8738 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.7679 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1382 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.244 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.7668 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -159.019 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.5731 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.1747 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.8577 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.8653 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 173.7687 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.9544 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -26.0588 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 70.2425 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.375 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 162.2217 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -101.477 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.3445 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.327 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.7908 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4257 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4566 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -68.2932 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 55.455 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) 169.7152 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 103.5761 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.747820 -1.093079 -0.469186 2 6 0 -1.606046 -1.548369 0.101206 3 6 0 -0.601792 -0.633694 0.637797 4 6 0 -0.864722 0.793506 0.526116 5 6 0 -2.094104 1.220503 -0.126044 6 6 0 -3.000909 0.325926 -0.589768 7 1 0 0.839703 -2.165587 1.082709 8 1 0 -3.504762 -1.777284 -0.852798 9 1 0 -1.406137 -2.614628 0.196886 10 6 0 0.601975 -1.110917 1.093619 11 6 0 0.098214 1.714752 0.873420 12 1 0 -2.262134 2.294296 -0.215879 13 1 0 -3.929236 0.641267 -1.060101 14 1 0 0.887141 1.516352 1.590888 15 16 0 1.797383 -0.144830 -0.771569 16 8 0 1.202656 1.187176 -0.764289 17 8 0 1.377083 -1.308011 -1.483021 18 1 0 0.013909 2.760941 0.600229 19 1 0 1.234311 -0.564577 1.782729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355096 0.000000 3 C 2.458024 1.460509 0.000000 4 C 2.845327 2.492888 1.455508 0.000000 5 C 2.428529 2.820726 2.499699 1.455685 0.000000 6 C 1.446433 2.436405 2.860690 2.455020 1.355582 7 H 4.053267 2.706657 2.150012 3.459927 4.640465 8 H 1.090071 2.137206 3.457876 3.934486 3.391881 9 H 2.135153 1.089048 2.182996 3.466540 3.909707 10 C 3.696458 2.460001 1.372797 2.469835 3.767219 11 C 4.217394 3.761486 2.461854 1.377156 2.459567 12 H 3.431379 3.911147 3.472553 2.180754 1.090567 13 H 2.180110 3.397109 3.947185 3.454057 2.139085 14 H 4.926051 4.222280 2.783523 2.173769 3.452999 15 S 4.652901 3.783516 2.825127 3.106649 4.174268 16 O 4.570876 4.015108 2.921891 2.468638 3.358138 17 O 4.253102 3.386237 2.978005 3.671334 4.503766 18 H 4.860480 4.630705 3.450224 2.155988 2.710007 19 H 4.605193 3.444270 2.164930 2.798107 4.231817 6 7 8 9 10 6 C 0.000000 7 H 4.873922 0.000000 8 H 2.178657 4.771933 0.000000 9 H 3.436420 2.455630 2.491427 0.000000 10 C 4.228366 1.081186 4.593242 2.664168 0.000000 11 C 3.697880 3.956089 5.306183 4.632958 2.878657 12 H 2.135430 5.585542 4.304365 5.000064 4.638252 13 H 1.087402 5.934041 2.464253 4.306611 5.314182 14 H 4.614034 3.717146 6.009031 4.926191 2.689078 15 S 4.824756 2.904989 5.548356 4.159369 2.416869 16 O 4.294434 3.845017 5.563779 4.709923 3.015605 17 O 4.757569 2.758112 4.944674 3.503662 2.697908 18 H 4.053951 5.018506 5.923497 5.574581 3.947219 19 H 4.935466 1.791362 5.556570 3.699942 1.083148 11 12 13 14 15 11 C 0.000000 12 H 2.663397 0.000000 13 H 4.594696 2.494884 0.000000 14 H 1.084679 3.713157 5.566956 0.000000 15 S 3.008523 4.768418 5.787518 3.028080 0.000000 16 O 2.044558 3.678483 5.169316 2.398909 1.458765 17 O 4.040472 5.275051 5.668824 4.203092 1.426817 18 H 1.084552 2.462552 4.774736 1.814646 3.675067 19 H 2.704237 4.938898 6.016474 2.118395 2.649090 16 17 18 19 16 O 0.000000 17 O 2.602491 0.000000 18 H 2.398284 4.770172 0.000000 19 H 3.091431 3.352342 3.734536 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.471521 -1.135725 -0.336106 2 6 0 -1.382977 -1.454375 0.405390 3 6 0 -0.441661 -0.434159 0.859450 4 6 0 -0.707115 0.944154 0.474364 5 6 0 -1.875049 1.218373 -0.350107 6 6 0 -2.726274 0.233220 -0.727591 7 1 0 0.967463 -1.826612 1.694912 8 1 0 -3.183003 -1.895915 -0.658846 9 1 0 -1.182330 -2.481878 0.705399 10 6 0 0.719417 -0.792841 1.498055 11 6 0 0.210502 1.936635 0.738032 12 1 0 -2.044570 2.255141 -0.642871 13 1 0 -3.610176 0.437181 -1.327224 14 1 0 0.931609 1.887408 1.546803 15 16 0 2.072654 -0.137433 -0.394151 16 8 0 1.466773 1.159400 -0.675442 17 8 0 1.731367 -1.417688 -0.923563 18 1 0 0.141569 2.916315 0.277894 19 1 0 1.279934 -0.118104 2.133476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6601003 0.8569643 0.7170088 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 343.8698818167 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) = 0.493308585163E-02 A.U. after 22 cycles NFock= 21 Conv=0.86D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=8.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.70D-05 Max=8.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.86D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=5.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.50D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.61D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17021 -1.09268 -1.07924 -1.01199 -0.98368 Alpha occ. eigenvalues -- -0.89723 -0.84209 -0.76906 -0.74196 -0.71586 Alpha occ. eigenvalues -- -0.62807 -0.60456 -0.58649 -0.57010 -0.54172 Alpha occ. eigenvalues -- -0.53134 -0.52225 -0.51357 -0.50767 -0.48976 Alpha occ. eigenvalues -- -0.47335 -0.45400 -0.44100 -0.42833 -0.42562 Alpha occ. eigenvalues -- -0.38966 -0.37112 -0.34329 -0.30522 Alpha virt. eigenvalues -- -0.03162 -0.01203 0.02653 0.03673 0.04526 Alpha virt. eigenvalues -- 0.09527 0.10132 0.14612 0.14794 0.16455 Alpha virt. eigenvalues -- 0.17470 0.18526 0.19099 0.19730 0.20627 Alpha virt. eigenvalues -- 0.21191 0.21293 0.21831 0.21881 0.22753 Alpha virt. eigenvalues -- 0.23065 0.23263 0.24056 0.27755 0.28959 Alpha virt. eigenvalues -- 0.29529 0.29956 0.33254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.071759 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.225678 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808163 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128428 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.082892 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.204383 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.821971 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857886 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837984 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529892 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.097971 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857362 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848409 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862068 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.827756 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.630011 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.620872 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850367 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.836147 Mulliken charges: 1 1 C -0.071759 2 C -0.225678 3 C 0.191837 4 C -0.128428 5 C -0.082892 6 C -0.204383 7 H 0.178029 8 H 0.142114 9 H 0.162016 10 C -0.529892 11 C -0.097971 12 H 0.142638 13 H 0.151591 14 H 0.137932 15 S 1.172244 16 O -0.630011 17 O -0.620872 18 H 0.149633 19 H 0.163853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070355 2 C -0.063662 3 C 0.191837 4 C -0.128428 5 C 0.059746 6 C -0.052792 10 C -0.188010 11 C 0.189594 15 S 1.172244 16 O -0.630011 17 O -0.620872 APT charges: 1 1 C -0.071759 2 C -0.225678 3 C 0.191837 4 C -0.128428 5 C -0.082892 6 C -0.204383 7 H 0.178029 8 H 0.142114 9 H 0.162016 10 C -0.529892 11 C -0.097971 12 H 0.142638 13 H 0.151591 14 H 0.137932 15 S 1.172244 16 O -0.630011 17 O -0.620872 18 H 0.149633 19 H 0.163853 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.070355 2 C -0.063662 3 C 0.191837 4 C -0.128428 5 C 0.059746 6 C -0.052792 10 C -0.188010 11 C 0.189594 15 S 1.172244 16 O -0.630011 17 O -0.620872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3433 Y= 1.5646 Z= 2.1796 Tot= 2.7049 N-N= 3.438698818167D+02 E-N=-6.164350462271D+02 KE=-3.443259466329D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.507 1.407 127.672 21.366 -1.372 46.878 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 0.001206155 -0.002062623 0.000487678 2 6 -0.002777901 -0.000116803 0.000128027 3 6 0.003227873 -0.005180325 0.002910308 4 6 0.001420150 0.007349136 0.005545291 5 6 -0.003074186 0.000098221 -0.001183158 6 6 0.000903199 0.002463120 0.000671183 7 1 0.000040261 -0.000152267 -0.002174993 8 1 0.000212864 0.000016777 -0.000111867 9 1 0.000637373 -0.000270059 -0.000684893 10 6 -0.001626791 0.006234962 0.009031726 11 6 -0.010572752 -0.001840478 -0.000800523 12 1 0.000162459 -0.000200375 -0.000096107 13 1 0.000065814 0.000010675 -0.000182169 14 1 0.001941730 -0.001289790 -0.005491521 15 16 -0.012188369 -0.002774283 0.002130275 16 8 0.013277044 -0.001337755 0.003428273 17 8 0.007279295 -0.001080747 -0.011269112 18 1 -0.000385197 -0.000146564 0.000342040 19 1 0.000250979 0.000279177 -0.002680459 ------------------------------------------------------------------- Cartesian Forces: Max 0.013277044 RMS 0.004155180 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035052845 RMS 0.006578446 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08443 0.00304 0.00742 0.00874 0.01096 Eigenvalues --- 0.01547 0.01813 0.02046 0.02212 0.02308 Eigenvalues --- 0.02392 0.02714 0.03018 0.03088 0.04194 Eigenvalues --- 0.04657 0.06481 0.07091 0.08168 0.09247 Eigenvalues --- 0.10298 0.10676 0.10939 0.11155 0.11212 Eigenvalues --- 0.12157 0.14868 0.14948 0.15005 0.16410 Eigenvalues --- 0.19084 0.21638 0.26050 0.26272 0.26346 Eigenvalues --- 0.26668 0.27364 0.27580 0.27833 0.28067 Eigenvalues --- 0.32814 0.40521 0.40737 0.42862 0.45564 Eigenvalues --- 0.50931 0.63638 0.65495 0.69610 0.73465 Eigenvalues --- 1.11193 Eigenvectors required to have negative eigenvalues: R16 D38 D20 D35 A28 1 0.61456 -0.28022 -0.24752 -0.24139 0.20812 R18 D18 D37 D26 D36 1 -0.20323 -0.19648 -0.18090 0.17139 -0.15924 RFO step: Lambda0=5.700675817D-04 Lambda=-1.38522835D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.06391980 RMS(Int)= 0.00605017 Iteration 2 RMS(Cart)= 0.01459391 RMS(Int)= 0.00032375 Iteration 3 RMS(Cart)= 0.00014561 RMS(Int)= 0.00031437 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00031437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56076 -0.00001 0.00000 -0.00620 -0.00621 2.55455 R2 2.73336 0.00368 0.00000 0.01009 0.01008 2.74344 R3 2.05994 -0.00012 0.00000 0.00008 0.00008 2.06001 R4 2.75996 0.00052 0.00000 0.00717 0.00718 2.76714 R5 2.05800 0.00032 0.00000 0.00147 0.00147 2.05947 R6 2.75051 -0.00171 0.00000 0.02547 0.02548 2.77599 R7 2.59421 -0.00200 0.00000 -0.01364 -0.01364 2.58057 R8 2.75085 0.00082 0.00000 0.01313 0.01314 2.76399 R9 2.60245 -0.00906 0.00000 -0.03387 -0.03387 2.56858 R10 2.56168 -0.00075 0.00000 -0.00784 -0.00784 2.55383 R11 2.06087 -0.00021 0.00000 -0.00027 -0.00027 2.06060 R12 2.05489 0.00003 0.00000 0.00095 0.00095 2.05584 R13 2.04314 0.00018 0.00000 0.00192 0.00192 2.04506 R14 2.04685 -0.00142 0.00000 -0.00263 -0.00263 2.04422 R15 2.04975 -0.00198 0.00000 -0.00323 -0.00323 2.04652 R16 3.86366 0.01043 0.00000 0.23573 0.23573 4.09938 R17 2.04951 -0.00020 0.00000 -0.00476 -0.00476 2.04474 R18 2.75667 0.00156 0.00000 -0.03319 -0.03319 2.72347 R19 2.69629 0.00436 0.00000 -0.00184 -0.00184 2.69446 A1 2.10846 0.00093 0.00000 0.00163 0.00162 2.11008 A2 2.12037 -0.00054 0.00000 0.00156 0.00156 2.12193 A3 2.05435 -0.00039 0.00000 -0.00319 -0.00319 2.05116 A4 2.12186 -0.00169 0.00000 0.00242 0.00239 2.12424 A5 2.11835 0.00103 0.00000 0.00132 0.00128 2.11963 A6 2.04280 0.00066 0.00000 -0.00346 -0.00350 2.03930 A7 2.05069 0.00003 0.00000 -0.00293 -0.00291 2.04779 A8 2.10276 0.00783 0.00000 -0.00083 -0.00085 2.10191 A9 2.12321 -0.00778 0.00000 0.00403 0.00402 2.12724 A10 2.06526 0.00314 0.00000 -0.00583 -0.00586 2.05941 A11 2.10630 -0.01353 0.00000 0.00067 0.00060 2.10690 A12 2.10282 0.01056 0.00000 0.00752 0.00747 2.11029 A13 2.12308 -0.00296 0.00000 0.00155 0.00156 2.12463 A14 2.04412 0.00141 0.00000 -0.00576 -0.00577 2.03835 A15 2.11592 0.00155 0.00000 0.00423 0.00422 2.12014 A16 2.09652 0.00057 0.00000 0.00327 0.00327 2.09979 A17 2.06001 -0.00028 0.00000 -0.00484 -0.00484 2.05517 A18 2.12665 -0.00029 0.00000 0.00156 0.00157 2.12822 A19 2.12770 -0.00087 0.00000 -0.00147 -0.00195 2.12574 A20 2.15055 0.00091 0.00000 0.00713 0.00665 2.15719 A21 1.94990 0.00094 0.00000 0.01253 0.01203 1.96193 A22 2.15678 -0.00712 0.00000 -0.00522 -0.00663 2.15016 A23 1.57388 0.02068 0.00000 0.03817 0.03753 1.61142 A24 2.12634 0.00569 0.00000 0.02367 0.02201 2.14836 A25 1.66065 -0.00893 0.00000 -0.15779 -0.15801 1.50265 A26 1.98187 0.00078 0.00000 -0.00132 -0.00238 1.97949 A27 1.66005 -0.01028 0.00000 0.03247 0.03160 1.69164 A28 2.24821 0.00443 0.00000 0.01599 0.01599 2.26421 A29 2.04862 0.03505 0.00000 0.02804 0.02804 2.07665 D1 0.02088 -0.00023 0.00000 -0.00693 -0.00695 0.01393 D2 3.14141 -0.00010 0.00000 0.00894 0.00897 -3.13281 D3 -3.12176 -0.00008 0.00000 -0.00973 -0.00976 -3.13152 D4 -0.00123 0.00006 0.00000 0.00615 0.00616 0.00492 D5 -0.00392 0.00051 0.00000 -0.00050 -0.00052 -0.00443 D6 3.13570 0.00013 0.00000 -0.00203 -0.00203 3.13366 D7 3.13869 0.00036 0.00000 0.00219 0.00218 3.14087 D8 -0.00488 -0.00002 0.00000 0.00066 0.00066 -0.00422 D9 -0.01064 -0.00065 0.00000 0.01058 0.01059 -0.00005 D10 -3.03177 -0.00076 0.00000 0.00781 0.00783 -3.02394 D11 -3.13204 -0.00078 0.00000 -0.00469 -0.00468 -3.13672 D12 0.13002 -0.00090 0.00000 -0.00746 -0.00744 0.12258 D13 -0.01525 0.00121 0.00000 -0.00686 -0.00686 -0.02211 D14 -3.01537 -0.00111 0.00000 -0.02635 -0.02628 -3.04165 D15 3.00438 0.00248 0.00000 -0.00441 -0.00443 2.99995 D16 0.00426 0.00016 0.00000 -0.02391 -0.02385 -0.01959 D17 -0.01338 0.00196 0.00000 -0.01053 -0.01047 -0.02385 D18 -2.77541 -0.00148 0.00000 -0.07358 -0.07364 -2.84905 D19 -3.02942 0.00124 0.00000 -0.01291 -0.01285 -3.04228 D20 0.49174 -0.00220 0.00000 -0.07596 -0.07602 0.41572 D21 0.03242 -0.00103 0.00000 -0.00014 -0.00011 0.03232 D22 -3.12179 -0.00035 0.00000 0.00151 0.00151 -3.12027 D23 3.03284 -0.00073 0.00000 0.01875 0.01877 3.05161 D24 -0.12138 -0.00005 0.00000 0.02039 0.02039 -0.10098 D25 -0.45481 0.00209 0.00000 0.10786 0.10785 -0.34697 D26 1.22596 0.00462 0.00000 -0.05681 -0.05701 1.16895 D27 2.90379 0.00582 0.00000 0.00697 0.00729 2.91108 D28 2.83130 0.00037 0.00000 0.08904 0.08896 2.92026 D29 -1.77111 0.00291 0.00000 -0.07563 -0.07590 -1.84701 D30 -0.09328 0.00411 0.00000 -0.01185 -0.01160 -0.10488 D31 -0.02316 0.00019 0.00000 0.00392 0.00391 -0.01925 D32 3.12049 0.00058 0.00000 0.00552 0.00550 3.12599 D33 3.13157 -0.00052 0.00000 0.00228 0.00229 3.13386 D34 -0.00797 -0.00013 0.00000 0.00388 0.00388 -0.00409 D35 -1.19194 0.01327 0.00000 0.19017 0.19031 -1.00164 D36 0.96787 0.00782 0.00000 0.17905 0.17940 1.14727 D37 2.96209 0.00594 0.00000 0.16033 0.15984 3.12193 D38 1.80774 0.02653 0.00000 0.03964 0.03964 1.84738 Item Value Threshold Converged? Maximum Force 0.035053 0.000450 NO RMS Force 0.006578 0.000300 NO Maximum Displacement 0.399660 0.001800 NO RMS Displacement 0.068883 0.001200 NO Predicted change in Energy=-8.092226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.753019 -1.099812 -0.455821 2 6 0 -1.618825 -1.546731 0.128348 3 6 0 -0.613183 -0.625598 0.661632 4 6 0 -0.883299 0.813037 0.537934 5 6 0 -2.117225 1.224911 -0.130719 6 6 0 -3.010682 0.322331 -0.592725 7 1 0 0.813929 -2.155158 1.127545 8 1 0 -3.504558 -1.787564 -0.843805 9 1 0 -1.412597 -2.612167 0.228513 10 6 0 0.582619 -1.097983 1.121750 11 6 0 0.052131 1.729018 0.903273 12 1 0 -2.288088 2.297288 -0.229893 13 1 0 -3.936199 0.625090 -1.077799 14 1 0 0.876236 1.502035 1.568220 15 16 0 1.814742 -0.230187 -0.790088 16 8 0 1.383183 1.142312 -0.706055 17 8 0 1.415040 -1.257460 -1.694512 18 1 0 -0.013843 2.777069 0.642455 19 1 0 1.248350 -0.526689 1.754692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351809 0.000000 3 C 2.460179 1.464306 0.000000 4 C 2.853489 2.505447 1.468991 0.000000 5 C 2.431927 2.827989 2.512837 1.462639 0.000000 6 C 1.451766 2.439386 2.867051 2.458646 1.351431 7 H 4.042762 2.699420 2.143193 3.469641 4.647554 8 H 1.090111 2.135198 3.460715 3.942502 3.392372 9 H 2.133603 1.089824 2.184745 3.479644 3.917744 10 C 3.689881 2.456538 1.365577 2.478257 3.775404 11 C 4.209309 3.758075 2.458709 1.359236 2.455477 12 H 3.436204 3.918256 3.484736 2.183115 1.090422 13 H 2.182214 3.397325 3.953767 3.459207 2.136682 14 H 4.902841 4.194465 2.750835 2.152248 3.453115 15 S 4.661806 3.790276 2.856337 3.182984 4.244107 16 O 4.711466 4.115729 2.996924 2.606314 3.548337 17 O 4.351084 3.551173 3.172436 3.814857 4.591788 18 H 4.872321 4.640638 3.455101 2.150419 2.726025 19 H 4.607146 3.450532 2.160988 2.796300 4.236741 6 7 8 9 10 6 C 0.000000 7 H 4.870825 0.000000 8 H 2.181424 4.761373 0.000000 9 H 3.440870 2.444286 2.491211 0.000000 10 C 4.227119 1.082199 4.587368 2.659231 0.000000 11 C 3.687493 3.964524 5.297986 4.631049 2.884629 12 H 2.134067 5.593695 4.306123 5.007930 4.647125 13 H 1.087906 5.929337 2.462106 4.307534 5.312882 14 H 4.601034 3.684174 5.985873 4.894919 2.654363 15 S 4.860962 2.895593 5.542857 4.138490 2.434404 16 O 4.471160 3.815684 5.700277 4.773459 3.000116 17 O 4.826665 3.021788 5.020673 3.678150 2.941035 18 H 4.066012 5.024677 5.935481 5.583165 3.949876 19 H 4.936654 1.798317 5.561665 3.709323 1.081753 11 12 13 14 15 11 C 0.000000 12 H 2.661507 0.000000 13 H 4.588036 2.496289 0.000000 14 H 1.082970 3.725397 5.561472 0.000000 15 S 3.132531 4.851305 5.821306 3.072946 0.000000 16 O 2.169300 3.878007 5.357382 2.357694 1.441199 17 O 4.186294 5.338024 5.706145 4.307033 1.425845 18 H 1.082031 2.482614 4.793241 1.809694 3.799933 19 H 2.691481 4.941641 6.019065 2.070981 2.623855 16 17 18 19 16 O 0.000000 17 O 2.595566 0.000000 18 H 2.538226 4.876530 0.000000 19 H 2.976410 3.529704 3.707428 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.463359 -1.192130 -0.295577 2 6 0 -1.393822 -1.433721 0.495063 3 6 0 -0.478532 -0.364682 0.899527 4 6 0 -0.766634 0.990506 0.411265 5 6 0 -1.924634 1.173437 -0.463312 6 6 0 -2.737181 0.144597 -0.791369 7 1 0 0.921208 -1.670688 1.863036 8 1 0 -3.148607 -1.987983 -0.587800 9 1 0 -1.175304 -2.435060 0.865586 10 6 0 0.667095 -0.656722 1.582938 11 6 0 0.098423 2.012025 0.647264 12 1 0 -2.108313 2.183523 -0.830750 13 1 0 -3.607499 0.279633 -1.430001 14 1 0 0.845494 1.987271 1.430907 15 16 0 2.090549 -0.195833 -0.337396 16 8 0 1.619738 1.135241 -0.626594 17 8 0 1.822304 -1.423745 -1.010680 18 1 0 0.038124 2.966214 0.140629 19 1 0 1.241645 0.078576 2.130129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6248523 0.8237886 0.6987707 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3357215929 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999617 0.025472 0.009493 -0.005110 Ang= 3.17 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) = -0.346460255577E-02 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145650 -0.000398691 -0.000006224 2 6 -0.000649664 -0.000064010 0.000092982 3 6 0.001472079 -0.001538980 0.000419558 4 6 -0.001645246 -0.000523568 0.000656480 5 6 -0.000479143 0.000123434 0.000041704 6 6 -0.000006173 0.000259206 0.000166082 7 1 0.000080873 0.000096331 -0.000485922 8 1 0.000056036 0.000060190 -0.000038935 9 1 0.000147211 -0.000001571 -0.000201426 10 6 -0.002372598 0.001013657 0.004053713 11 6 -0.003786799 0.002335945 0.003159096 12 1 0.000120921 -0.000053138 -0.000083793 13 1 0.000044878 -0.000038983 -0.000097966 14 1 0.002214804 0.000231075 -0.002862700 15 16 -0.005633066 -0.002809400 -0.003052473 16 8 0.007033351 0.000372952 0.001342302 17 8 0.003730448 0.000264404 -0.002039504 18 1 -0.000907111 0.000264373 0.000338090 19 1 0.000433552 0.000406773 -0.001401064 ------------------------------------------------------------------- Cartesian Forces: Max 0.007033351 RMS 0.001860387 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 0.012873245 RMS 0.002433685 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08536 0.00611 0.00746 0.00873 0.01092 Eigenvalues --- 0.01607 0.01893 0.02044 0.02213 0.02319 Eigenvalues --- 0.02382 0.02714 0.03019 0.03089 0.04189 Eigenvalues --- 0.04622 0.06476 0.07087 0.08129 0.09182 Eigenvalues --- 0.10297 0.10678 0.10939 0.11153 0.11213 Eigenvalues --- 0.11981 0.14809 0.14880 0.15005 0.16410 Eigenvalues --- 0.19030 0.21617 0.26049 0.26272 0.26346 Eigenvalues --- 0.26666 0.27363 0.27579 0.27830 0.28067 Eigenvalues --- 0.32775 0.40512 0.40740 0.42862 0.45571 Eigenvalues --- 0.50909 0.63638 0.65485 0.69599 0.73445 Eigenvalues --- 1.10376 Eigenvectors required to have negative eigenvalues: R16 D38 D20 D35 A28 1 -0.62255 0.27468 0.25196 0.23271 -0.21251 R18 D18 D26 D37 R7 1 0.20346 0.19984 -0.16837 0.16663 0.15569 RFO step: Lambda0=1.110101801D-05 Lambda=-4.56704853D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05817277 RMS(Int)= 0.00774387 Iteration 2 RMS(Cart)= 0.01654854 RMS(Int)= 0.00044757 Iteration 3 RMS(Cart)= 0.00042314 RMS(Int)= 0.00037182 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00037182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55455 0.00005 0.00000 -0.00143 -0.00145 2.55310 R2 2.74344 0.00061 0.00000 0.00175 0.00173 2.74517 R3 2.06001 -0.00006 0.00000 -0.00019 -0.00019 2.05982 R4 2.76714 0.00022 0.00000 0.00250 0.00250 2.76964 R5 2.05947 0.00001 0.00000 -0.00009 -0.00009 2.05938 R6 2.77599 -0.00012 0.00000 0.00518 0.00520 2.78119 R7 2.58057 -0.00142 0.00000 -0.00590 -0.00590 2.57467 R8 2.76399 0.00006 0.00000 0.00353 0.00354 2.76753 R9 2.56858 0.00143 0.00000 -0.00299 -0.00299 2.56559 R10 2.55383 0.00012 0.00000 -0.00134 -0.00135 2.55249 R11 2.06060 -0.00006 0.00000 0.00013 0.00013 2.06073 R12 2.05584 -0.00001 0.00000 0.00019 0.00019 2.05603 R13 2.04506 -0.00008 0.00000 -0.00159 -0.00159 2.04347 R14 2.04422 -0.00034 0.00000 0.00053 0.00053 2.04474 R15 2.04652 -0.00012 0.00000 0.00007 0.00007 2.04658 R16 4.09938 0.00652 0.00000 0.11224 0.11224 4.21162 R17 2.04474 0.00023 0.00000 -0.00034 -0.00034 2.04440 R18 2.72347 0.00215 0.00000 -0.00832 -0.00832 2.71516 R19 2.69446 0.00006 0.00000 -0.00851 -0.00851 2.68595 A1 2.11008 0.00014 0.00000 -0.00056 -0.00057 2.10951 A2 2.12193 -0.00004 0.00000 0.00111 0.00111 2.12304 A3 2.05116 -0.00010 0.00000 -0.00054 -0.00054 2.05063 A4 2.12424 -0.00031 0.00000 0.00098 0.00099 2.12523 A5 2.11963 0.00019 0.00000 -0.00022 -0.00023 2.11940 A6 2.03930 0.00012 0.00000 -0.00074 -0.00075 2.03855 A7 2.04779 0.00005 0.00000 0.00048 0.00048 2.04827 A8 2.10191 0.00179 0.00000 -0.00149 -0.00155 2.10036 A9 2.12724 -0.00176 0.00000 0.00281 0.00275 2.12998 A10 2.05941 0.00050 0.00000 -0.00352 -0.00355 2.05586 A11 2.10690 -0.00210 0.00000 0.01212 0.01203 2.11893 A12 2.11029 0.00169 0.00000 -0.00613 -0.00624 2.10405 A13 2.12463 -0.00052 0.00000 0.00207 0.00210 2.12673 A14 2.03835 0.00020 0.00000 -0.00165 -0.00166 2.03669 A15 2.12014 0.00032 0.00000 -0.00039 -0.00040 2.11974 A16 2.09979 0.00015 0.00000 0.00067 0.00066 2.10046 A17 2.05517 -0.00011 0.00000 -0.00117 -0.00117 2.05400 A18 2.12822 -0.00004 0.00000 0.00050 0.00050 2.12872 A19 2.12574 0.00003 0.00000 0.00550 0.00531 2.13106 A20 2.15719 0.00012 0.00000 -0.00185 -0.00204 2.15516 A21 1.96193 0.00024 0.00000 0.00570 0.00551 1.96743 A22 2.15016 -0.00116 0.00000 0.01032 0.01039 2.16055 A23 1.61142 0.00875 0.00000 0.05214 0.05199 1.66341 A24 2.14836 0.00114 0.00000 -0.00415 -0.00569 2.14266 A25 1.50265 -0.00430 0.00000 -0.14775 -0.14734 1.35530 A26 1.97949 -0.00011 0.00000 -0.00242 -0.00162 1.97787 A27 1.69164 -0.00427 0.00000 0.05517 0.05488 1.74653 A28 2.26421 0.00332 0.00000 0.03356 0.03356 2.29777 A29 2.07665 0.01287 0.00000 0.03417 0.03417 2.11083 D1 0.01393 -0.00026 0.00000 -0.00530 -0.00528 0.00865 D2 -3.13281 -0.00029 0.00000 -0.00005 -0.00004 -3.13286 D3 -3.13152 -0.00004 0.00000 -0.00507 -0.00505 -3.13657 D4 0.00492 -0.00008 0.00000 0.00018 0.00018 0.00510 D5 -0.00443 0.00023 0.00000 0.00005 0.00006 -0.00437 D6 3.13366 0.00016 0.00000 -0.00076 -0.00077 3.13289 D7 3.14087 0.00003 0.00000 -0.00018 -0.00016 3.14071 D8 -0.00422 -0.00005 0.00000 -0.00098 -0.00099 -0.00521 D9 -0.00005 -0.00017 0.00000 0.00555 0.00553 0.00548 D10 -3.02394 -0.00074 0.00000 -0.01156 -0.01157 -3.03551 D11 -3.13672 -0.00014 0.00000 0.00053 0.00053 -3.13619 D12 0.12258 -0.00070 0.00000 -0.01658 -0.01657 0.10601 D13 -0.02211 0.00059 0.00000 -0.00079 -0.00080 -0.02291 D14 -3.04165 -0.00044 0.00000 -0.02310 -0.02319 -3.06485 D15 2.99995 0.00143 0.00000 0.01626 0.01630 3.01625 D16 -0.01959 0.00040 0.00000 -0.00604 -0.00610 -0.02569 D17 -0.02385 0.00076 0.00000 -0.00973 -0.00970 -0.03355 D18 -2.84905 -0.00087 0.00000 -0.04837 -0.04838 -2.89742 D19 -3.04228 0.00003 0.00000 -0.02745 -0.02744 -3.06972 D20 0.41572 -0.00160 0.00000 -0.06609 -0.06612 0.34960 D21 0.03232 -0.00065 0.00000 -0.00425 -0.00421 0.02810 D22 -3.12027 -0.00032 0.00000 -0.00089 -0.00085 -3.12112 D23 3.05161 0.00011 0.00000 0.01944 0.01932 3.07093 D24 -0.10098 0.00043 0.00000 0.02280 0.02269 -0.07830 D25 -0.34697 0.00163 0.00000 0.08324 0.08340 -0.26356 D26 1.16895 0.00221 0.00000 -0.05922 -0.05924 1.10971 D27 2.91108 0.00309 0.00000 0.04139 0.04134 2.95242 D28 2.92026 0.00067 0.00000 0.06005 0.06016 2.98042 D29 -1.84701 0.00124 0.00000 -0.08241 -0.08249 -1.92950 D30 -0.10488 0.00213 0.00000 0.01820 0.01809 -0.08679 D31 -0.01925 0.00024 0.00000 0.00472 0.00469 -0.01456 D32 3.12599 0.00032 0.00000 0.00556 0.00556 3.13155 D33 3.13386 -0.00010 0.00000 0.00121 0.00117 3.13502 D34 -0.00409 -0.00002 0.00000 0.00205 0.00204 -0.00205 D35 -1.00164 0.00509 0.00000 0.23475 0.23635 -0.76529 D36 1.14727 0.00342 0.00000 0.24164 0.24233 1.38961 D37 3.12193 0.00297 0.00000 0.22276 0.22046 -2.94080 D38 1.84738 0.00845 0.00000 -0.05994 -0.05994 1.78745 Item Value Threshold Converged? Maximum Force 0.012873 0.000450 NO RMS Force 0.002434 0.000300 NO Maximum Displacement 0.343728 0.001800 NO RMS Displacement 0.068833 0.001200 NO Predicted change in Energy=-2.831284D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.770868 -1.108343 -0.438770 2 6 0 -1.640076 -1.553218 0.151750 3 6 0 -0.626361 -0.630741 0.670873 4 6 0 -0.888850 0.810679 0.531479 5 6 0 -2.125246 1.217839 -0.139600 6 6 0 -3.021526 0.314310 -0.592105 7 1 0 0.776117 -2.165113 1.190696 8 1 0 -3.525599 -1.796210 -0.820009 9 1 0 -1.438911 -2.618332 0.264370 10 6 0 0.557315 -1.106951 1.148803 11 6 0 0.031980 1.736625 0.902851 12 1 0 -2.292246 2.289730 -0.250634 13 1 0 -3.944949 0.614911 -1.082702 14 1 0 0.890585 1.516346 1.525085 15 16 0 1.847727 -0.268942 -0.830670 16 8 0 1.561196 1.119358 -0.596331 17 8 0 1.460086 -1.150069 -1.876404 18 1 0 -0.060960 2.786090 0.657117 19 1 0 1.245300 -0.514227 1.737146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351044 0.000000 3 C 2.461365 1.465630 0.000000 4 C 2.857624 2.509292 1.471741 0.000000 5 C 2.432581 2.828256 2.514114 1.464514 0.000000 6 C 1.452681 2.439136 2.867934 2.461123 1.350719 7 H 4.043888 2.700336 2.142769 3.473042 4.651017 8 H 1.090011 2.135078 3.462171 3.946496 3.392408 9 H 2.132740 1.089778 2.185406 3.483106 3.917965 10 C 3.687437 2.453935 1.362455 2.479877 3.776343 11 C 4.213045 3.766032 2.468127 1.357653 2.451422 12 H 3.436767 3.918608 3.486186 2.183761 1.090490 13 H 2.182365 3.396630 3.954706 3.461740 2.136418 14 H 4.914464 4.208624 2.764197 2.156759 3.457676 15 S 4.710584 3.844384 2.916615 3.241895 4.297978 16 O 4.873834 4.236795 3.074745 2.714768 3.715933 17 O 4.468725 3.726519 3.333405 3.893576 4.634446 18 H 4.869412 4.645277 3.463322 2.145562 2.712093 19 H 4.606212 3.452301 2.157228 2.786325 4.228807 6 7 8 9 10 6 C 0.000000 7 H 4.873193 0.000000 8 H 2.181817 4.762750 0.000000 9 H 3.440727 2.443325 2.491190 0.000000 10 C 4.225972 1.081358 4.584919 2.655449 0.000000 11 C 3.685346 3.982481 5.301466 4.640779 2.902137 12 H 2.133245 5.598027 4.305839 5.008241 4.649287 13 H 1.088006 5.931723 2.461374 4.306818 5.311761 14 H 4.607819 3.698386 5.997931 4.910348 2.671020 15 S 4.909860 2.971487 5.586170 4.185778 2.507138 16 O 4.652898 3.820675 5.867372 4.869474 3.001620 17 O 4.886581 3.302307 5.137171 3.891387 3.157330 18 H 4.054035 5.049734 5.931534 5.591133 3.972378 19 H 4.931296 1.801157 5.562733 3.715012 1.082032 11 12 13 14 15 11 C 0.000000 12 H 2.653013 0.000000 13 H 4.584390 2.495753 0.000000 14 H 1.083005 3.725817 5.567363 0.000000 15 S 3.213150 4.901288 5.865136 3.106921 0.000000 16 O 2.228692 4.042066 5.550555 2.260028 1.436799 17 O 4.254028 5.343720 5.741039 4.359385 1.421341 18 H 1.081850 2.459476 4.777694 1.808606 3.897412 19 H 2.689708 4.932309 6.013749 2.072201 2.648918 16 17 18 19 16 O 0.000000 17 O 2.607510 0.000000 18 H 2.642067 4.921957 0.000000 19 H 2.865921 3.675347 3.710104 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501035 -1.191858 -0.274729 2 6 0 -1.452693 -1.403891 0.550705 3 6 0 -0.529707 -0.326338 0.918192 4 6 0 -0.791158 1.008869 0.357045 5 6 0 -1.932938 1.157624 -0.547948 6 6 0 -2.748650 0.122123 -0.842551 7 1 0 0.812268 -1.591549 2.008975 8 1 0 -3.188900 -1.993719 -0.543026 9 1 0 -1.253637 -2.387564 0.975418 10 6 0 0.586432 -0.596315 1.651424 11 6 0 0.059354 2.045209 0.571175 12 1 0 -2.098439 2.149936 -0.968773 13 1 0 -3.602770 0.232732 -1.507385 14 1 0 0.830644 2.044200 1.331445 15 16 0 2.116701 -0.261731 -0.306143 16 8 0 1.782509 1.122245 -0.499314 17 8 0 1.883564 -1.410849 -1.109503 18 1 0 -0.014549 2.983215 0.037244 19 1 0 1.181948 0.166747 2.135047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6026555 0.7896493 0.6798561 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 339.0575309891 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.011562 0.009268 0.003636 Ang= 1.75 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) = -0.655114552728E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463152 -0.000880186 0.000294244 2 6 -0.000927176 -0.000264197 -0.000781119 3 6 0.004633310 -0.002153726 0.000706062 4 6 0.001427788 0.002210637 0.000770468 5 6 -0.000933858 -0.000046018 -0.000330794 6 6 0.000201317 0.000870516 0.000131642 7 1 0.000315914 0.000391785 -0.000650369 8 1 0.000022710 0.000061470 0.000024406 9 1 0.000002037 0.000046599 0.000017248 10 6 -0.004854143 0.000633529 0.002457482 11 6 -0.005404596 0.000055983 0.003054215 12 1 0.000030278 -0.000036459 -0.000037660 13 1 0.000016598 -0.000018012 -0.000012194 14 1 0.000884785 0.000262869 -0.001380305 15 16 -0.002699908 0.001938516 -0.001610337 16 8 0.005155528 -0.003844696 -0.002217887 17 8 0.001336396 0.000548911 0.000980241 18 1 -0.000184769 0.000152088 0.000335160 19 1 0.000514636 0.000070391 -0.001750503 ------------------------------------------------------------------- Cartesian Forces: Max 0.005404596 RMS 0.001762178 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 0.004893567 RMS 0.000948450 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08734 0.00695 0.00853 0.00898 0.01090 Eigenvalues --- 0.01585 0.01780 0.02039 0.02161 0.02310 Eigenvalues --- 0.02332 0.02717 0.03019 0.03089 0.04188 Eigenvalues --- 0.04583 0.06467 0.07049 0.08087 0.09140 Eigenvalues --- 0.10296 0.10676 0.10939 0.11152 0.11212 Eigenvalues --- 0.11898 0.14730 0.14876 0.15003 0.16402 Eigenvalues --- 0.18967 0.21566 0.26044 0.26271 0.26345 Eigenvalues --- 0.26665 0.27361 0.27579 0.27828 0.28067 Eigenvalues --- 0.32730 0.40506 0.40733 0.42858 0.45569 Eigenvalues --- 0.50901 0.63636 0.65471 0.69590 0.73421 Eigenvalues --- 1.09978 Eigenvectors required to have negative eigenvalues: R16 D38 D20 A28 D18 1 -0.64626 0.28918 0.26538 -0.21788 0.20899 R18 D35 R7 D26 A11 1 0.20630 0.17924 0.15782 -0.15365 -0.15011 RFO step: Lambda0=3.930315491D-04 Lambda=-9.66282698D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03992906 RMS(Int)= 0.00272150 Iteration 2 RMS(Cart)= 0.00496779 RMS(Int)= 0.00018838 Iteration 3 RMS(Cart)= 0.00003417 RMS(Int)= 0.00018744 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55310 -0.00050 0.00000 0.00133 0.00133 2.55444 R2 2.74517 0.00068 0.00000 -0.00144 -0.00144 2.74373 R3 2.05982 -0.00006 0.00000 0.00011 0.00011 2.05993 R4 2.76964 0.00076 0.00000 -0.00251 -0.00251 2.76713 R5 2.05938 -0.00004 0.00000 -0.00011 -0.00011 2.05927 R6 2.78119 0.00143 0.00000 -0.00357 -0.00357 2.77762 R7 2.57467 -0.00386 0.00000 0.00439 0.00439 2.57906 R8 2.76753 0.00063 0.00000 -0.00114 -0.00114 2.76639 R9 2.56559 -0.00145 0.00000 0.00222 0.00222 2.56781 R10 2.55249 -0.00037 0.00000 0.00099 0.00099 2.55348 R11 2.06073 -0.00004 0.00000 -0.00008 -0.00008 2.06065 R12 2.05603 -0.00001 0.00000 0.00011 0.00011 2.05614 R13 2.04347 -0.00034 0.00000 0.00039 0.00039 2.04386 R14 2.04474 -0.00059 0.00000 0.00096 0.00096 2.04571 R15 2.04658 -0.00015 0.00000 0.00142 0.00142 2.04801 R16 4.21162 0.00489 0.00000 0.02926 0.02926 4.24088 R17 2.04440 0.00009 0.00000 0.00084 0.00084 2.04524 R18 2.71516 -0.00257 0.00000 0.00598 0.00598 2.72114 R19 2.68595 -0.00143 0.00000 0.00275 0.00275 2.68870 A1 2.10951 0.00012 0.00000 -0.00004 -0.00004 2.10947 A2 2.12304 -0.00003 0.00000 -0.00038 -0.00038 2.12266 A3 2.05063 -0.00009 0.00000 0.00042 0.00042 2.05105 A4 2.12523 0.00007 0.00000 -0.00074 -0.00074 2.12449 A5 2.11940 -0.00002 0.00000 -0.00042 -0.00042 2.11899 A6 2.03855 -0.00006 0.00000 0.00116 0.00116 2.03971 A7 2.04827 -0.00021 0.00000 0.00110 0.00110 2.04936 A8 2.10036 0.00005 0.00000 0.00231 0.00231 2.10266 A9 2.12998 0.00018 0.00000 -0.00302 -0.00302 2.12696 A10 2.05586 -0.00024 0.00000 0.00083 0.00082 2.05667 A11 2.11893 0.00037 0.00000 -0.00032 -0.00032 2.11861 A12 2.10405 -0.00011 0.00000 -0.00008 -0.00008 2.10397 A13 2.12673 0.00004 0.00000 -0.00085 -0.00085 2.12588 A14 2.03669 -0.00002 0.00000 0.00116 0.00117 2.03785 A15 2.11974 -0.00002 0.00000 -0.00031 -0.00031 2.11943 A16 2.10046 0.00021 0.00000 -0.00017 -0.00017 2.10029 A17 2.05400 -0.00012 0.00000 0.00051 0.00051 2.05451 A18 2.12872 -0.00009 0.00000 -0.00035 -0.00035 2.12838 A19 2.13106 0.00019 0.00000 -0.00096 -0.00100 2.13005 A20 2.15516 0.00029 0.00000 -0.00376 -0.00380 2.15135 A21 1.96743 -0.00003 0.00000 0.00072 0.00068 1.96811 A22 2.16055 0.00020 0.00000 0.00464 0.00468 2.16523 A23 1.66341 0.00194 0.00000 0.02827 0.02810 1.69152 A24 2.14266 0.00007 0.00000 -0.00110 -0.00175 2.14092 A25 1.35530 -0.00169 0.00000 -0.08102 -0.08084 1.27446 A26 1.97787 -0.00027 0.00000 -0.00312 -0.00252 1.97534 A27 1.74653 -0.00052 0.00000 0.04277 0.04245 1.78898 A28 2.29777 0.00188 0.00000 -0.01080 -0.01080 2.28697 A29 2.11083 0.00124 0.00000 0.00466 0.00466 2.11549 D1 0.00865 -0.00005 0.00000 0.00080 0.00080 0.00945 D2 -3.13286 -0.00011 0.00000 -0.00061 -0.00061 -3.13346 D3 -3.13657 0.00001 0.00000 0.00077 0.00077 -3.13580 D4 0.00510 -0.00005 0.00000 -0.00064 -0.00064 0.00447 D5 -0.00437 0.00002 0.00000 0.00233 0.00233 -0.00204 D6 3.13289 0.00004 0.00000 0.00122 0.00122 3.13411 D7 3.14071 -0.00004 0.00000 0.00236 0.00236 -3.14012 D8 -0.00521 -0.00002 0.00000 0.00125 0.00125 -0.00396 D9 0.00548 -0.00002 0.00000 -0.00591 -0.00590 -0.00042 D10 -3.03551 -0.00025 0.00000 -0.01002 -0.01002 -3.04553 D11 -3.13619 0.00004 0.00000 -0.00456 -0.00456 -3.14075 D12 0.10601 -0.00019 0.00000 -0.00867 -0.00868 0.09733 D13 -0.02291 0.00010 0.00000 0.00782 0.00782 -0.01509 D14 -3.06485 -0.00015 0.00000 0.00290 0.00291 -3.06194 D15 3.01625 0.00033 0.00000 0.01234 0.01234 3.02858 D16 -0.02569 0.00008 0.00000 0.00742 0.00742 -0.01827 D17 -0.03355 0.00075 0.00000 -0.00512 -0.00512 -0.03867 D18 -2.89742 -0.00136 0.00000 0.01316 0.01315 -2.88427 D19 -3.06972 0.00053 0.00000 -0.00969 -0.00968 -3.07940 D20 0.34960 -0.00158 0.00000 0.00859 0.00859 0.35818 D21 0.02810 -0.00013 0.00000 -0.00513 -0.00513 0.02297 D22 -3.12112 -0.00009 0.00000 -0.00396 -0.00396 -3.12508 D23 3.07093 0.00015 0.00000 -0.00027 -0.00027 3.07065 D24 -0.07830 0.00019 0.00000 0.00090 0.00090 -0.07740 D25 -0.26356 0.00074 0.00000 0.01459 0.01463 -0.24893 D26 1.10971 -0.00002 0.00000 -0.06437 -0.06442 1.04529 D27 2.95242 0.00072 0.00000 0.00717 0.00716 2.95959 D28 2.98042 0.00049 0.00000 0.00949 0.00953 2.98995 D29 -1.92950 -0.00027 0.00000 -0.06947 -0.06952 -1.99902 D30 -0.08679 0.00046 0.00000 0.00207 0.00207 -0.08472 D31 -0.01456 0.00007 0.00000 -0.00001 -0.00001 -0.01457 D32 3.13155 0.00005 0.00000 0.00115 0.00115 3.13270 D33 3.13502 0.00002 0.00000 -0.00124 -0.00124 3.13378 D34 -0.00205 0.00000 0.00000 -0.00008 -0.00008 -0.00213 D35 -0.76529 0.00089 0.00000 0.13289 0.13354 -0.63174 D36 1.38961 0.00076 0.00000 0.13466 0.13519 1.52479 D37 -2.94080 0.00040 0.00000 0.11604 0.11487 -2.82593 D38 1.78745 0.00145 0.00000 0.03213 0.03213 1.81957 Item Value Threshold Converged? Maximum Force 0.004894 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.165358 0.001800 NO RMS Displacement 0.041060 0.001200 NO Predicted change in Energy=-3.180143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782573 -1.109736 -0.430791 2 6 0 -1.645616 -1.551802 0.151558 3 6 0 -0.632995 -0.626588 0.664152 4 6 0 -0.897046 0.812359 0.522133 5 6 0 -2.139974 1.217567 -0.136638 6 6 0 -3.038478 0.311517 -0.581178 7 1 0 0.773028 -2.155078 1.198490 8 1 0 -3.537721 -1.799997 -0.807013 9 1 0 -1.441062 -2.616413 0.262248 10 6 0 0.554167 -1.097212 1.145591 11 6 0 0.026402 1.740583 0.885527 12 1 0 -2.310585 2.288935 -0.246807 13 1 0 -3.966758 0.610246 -1.063814 14 1 0 0.897848 1.524501 1.492505 15 16 0 1.848000 -0.325306 -0.809338 16 8 0 1.648700 1.069541 -0.512392 17 8 0 1.519615 -1.090967 -1.962714 18 1 0 -0.073377 2.790368 0.641892 19 1 0 1.233138 -0.498776 1.739532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351749 0.000000 3 C 2.460288 1.464300 0.000000 4 C 2.856173 2.507378 1.469851 0.000000 5 C 2.432242 2.827871 2.512600 1.463913 0.000000 6 C 1.451917 2.439043 2.866573 2.460461 1.351242 7 H 4.048407 2.703673 2.144458 3.471641 4.652191 8 H 1.090069 2.135538 3.461018 3.945148 3.392461 9 H 2.133081 1.089721 2.184926 3.481375 3.917524 10 C 3.690389 2.456379 1.364780 2.478141 3.776335 11 C 4.212761 3.764858 2.467248 1.358827 2.451846 12 H 3.436217 3.918181 3.484886 2.183950 1.090447 13 H 2.182052 3.396952 3.953429 3.461099 2.136735 14 H 4.917701 4.210819 2.767099 2.161115 3.460734 15 S 4.711777 3.825306 2.901254 3.256129 4.328616 16 O 4.938835 4.262017 3.076888 2.759929 3.810138 17 O 4.566833 3.834214 3.427798 3.954411 4.696432 18 H 4.868388 4.644007 3.462551 2.145994 2.711205 19 H 4.605379 3.452209 2.157598 2.781873 4.224184 6 7 8 9 10 6 C 0.000000 7 H 4.876361 0.000000 8 H 2.181453 4.767671 0.000000 9 H 3.440332 2.447769 2.491151 0.000000 10 C 4.227688 1.081563 4.588040 2.658797 0.000000 11 C 3.686047 3.978890 5.301261 4.639541 2.898146 12 H 2.133499 5.598822 4.305701 5.007759 4.648825 13 H 1.088062 5.935538 2.461563 4.306845 5.313723 14 H 4.611525 3.693417 6.001196 4.912353 2.666805 15 S 4.933080 2.921472 5.583969 4.149144 2.468114 16 O 4.748576 3.753943 5.934645 4.871648 2.939682 17 O 4.965060 3.418031 5.235934 4.005378 3.254794 18 H 4.053693 5.048132 5.930637 5.589989 3.969988 19 H 4.928385 1.802156 5.562298 3.717271 1.082541 11 12 13 14 15 11 C 0.000000 12 H 2.654125 0.000000 13 H 4.585076 2.495678 0.000000 14 H 1.083759 3.728755 5.570909 0.000000 15 S 3.233989 4.944141 5.895035 3.102106 0.000000 16 O 2.244175 4.151312 5.661130 2.188693 1.439964 17 O 4.284838 5.388739 5.813987 4.377877 1.422797 18 H 1.082295 2.458927 4.777111 1.808103 3.937662 19 H 2.683330 4.926951 6.010624 2.065694 2.627714 16 17 18 19 16 O 0.000000 17 O 2.605359 0.000000 18 H 2.694283 4.938255 0.000000 19 H 2.775512 3.760237 3.705436 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.510908 -1.213336 -0.240705 2 6 0 -1.452971 -1.394433 0.581000 3 6 0 -0.539277 -0.299282 0.912637 4 6 0 -0.813817 1.015560 0.315742 5 6 0 -1.965645 1.132566 -0.580161 6 6 0 -2.775858 0.082667 -0.839237 7 1 0 0.815856 -1.514404 2.046563 8 1 0 -3.193087 -2.028539 -0.482216 9 1 0 -1.241499 -2.365011 1.029050 10 6 0 0.582593 -0.534171 1.653486 11 6 0 0.031520 2.064316 0.494420 12 1 0 -2.143711 2.111823 -1.025610 13 1 0 -3.637273 0.169083 -1.498310 14 1 0 0.818079 2.089767 1.239544 15 16 0 2.109909 -0.292456 -0.270174 16 8 0 1.841505 1.113153 -0.430547 17 8 0 1.956637 -1.381600 -1.172740 18 1 0 -0.057958 2.988140 -0.062271 19 1 0 1.162090 0.252686 2.119248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6119419 0.7756183 0.6707222 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 338.3634027714 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.009293 0.002187 -0.002878 Ang= 1.14 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) = -0.654683087362E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000853388 -0.001376524 0.000507268 2 6 -0.001345013 -0.000483663 -0.001270976 3 6 0.006124274 -0.002799737 0.001526017 4 6 0.003130489 0.004008790 0.001016281 5 6 -0.001402677 -0.000276228 -0.000744477 6 6 0.000389870 0.001460201 0.000126081 7 1 0.000241215 0.000412664 -0.000509271 8 1 0.000008712 0.000050454 0.000055091 9 1 -0.000056965 0.000054332 0.000062229 10 6 -0.006969275 -0.000698734 0.001640519 11 6 -0.005973132 -0.000274220 0.002661641 12 1 0.000016530 -0.000007223 0.000012898 13 1 -0.000004834 -0.000013669 0.000026101 14 1 0.000259087 0.000231276 -0.000651962 15 16 0.000156971 0.004815637 -0.002850831 16 8 0.003966418 -0.005601627 -0.003511402 17 8 -0.000052175 0.000438734 0.003370091 18 1 -0.000000549 -0.000125826 0.000220308 19 1 0.000657665 0.000185364 -0.001685607 ------------------------------------------------------------------- Cartesian Forces: Max 0.006969275 RMS 0.002245311 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 0.005441197 RMS 0.001536470 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07874 0.00674 0.00750 0.00875 0.01086 Eigenvalues --- 0.01622 0.01993 0.02057 0.02217 0.02306 Eigenvalues --- 0.02353 0.02782 0.03028 0.03170 0.04189 Eigenvalues --- 0.04650 0.06462 0.07082 0.08083 0.09113 Eigenvalues --- 0.10297 0.10679 0.10939 0.11152 0.11212 Eigenvalues --- 0.11850 0.14683 0.14875 0.15006 0.16403 Eigenvalues --- 0.18921 0.21873 0.26048 0.26270 0.26353 Eigenvalues --- 0.26666 0.27359 0.27581 0.27828 0.28067 Eigenvalues --- 0.32765 0.40519 0.40748 0.42858 0.45579 Eigenvalues --- 0.50899 0.63636 0.65477 0.69592 0.73421 Eigenvalues --- 1.09678 Eigenvectors required to have negative eigenvalues: R16 D38 D20 A28 R18 1 -0.69765 0.27003 0.25483 -0.19994 0.19502 D18 D25 A11 R7 D36 1 0.18812 -0.17663 -0.15458 0.14676 -0.12590 RFO step: Lambda0=1.368404378D-03 Lambda=-1.02160005D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03663465 RMS(Int)= 0.00135991 Iteration 2 RMS(Cart)= 0.00350387 RMS(Int)= 0.00010481 Iteration 3 RMS(Cart)= 0.00001279 RMS(Int)= 0.00010464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55444 -0.00118 0.00000 0.00091 0.00091 2.55534 R2 2.74373 0.00066 0.00000 -0.00098 -0.00099 2.74274 R3 2.05993 -0.00006 0.00000 0.00008 0.00008 2.06001 R4 2.76713 0.00129 0.00000 -0.00152 -0.00152 2.76560 R5 2.05927 -0.00006 0.00000 -0.00004 -0.00004 2.05923 R6 2.77762 0.00384 0.00000 -0.00226 -0.00225 2.77536 R7 2.57906 -0.00544 0.00000 0.00314 0.00314 2.58219 R8 2.76639 0.00124 0.00000 -0.00300 -0.00299 2.76340 R9 2.56781 -0.00167 0.00000 0.00435 0.00435 2.57216 R10 2.55348 -0.00083 0.00000 0.00105 0.00105 2.55452 R11 2.06065 -0.00001 0.00000 -0.00011 -0.00011 2.06054 R12 2.05614 -0.00001 0.00000 -0.00014 -0.00014 2.05600 R13 2.04386 -0.00038 0.00000 0.00040 0.00040 2.04426 R14 2.04571 -0.00041 0.00000 -0.00025 -0.00025 2.04545 R15 2.04801 -0.00020 0.00000 0.00055 0.00055 2.04856 R16 4.24088 0.00491 0.00000 -0.07194 -0.07194 4.16893 R17 2.04524 -0.00017 0.00000 -0.00045 -0.00045 2.04479 R18 2.72114 -0.00518 0.00000 0.00608 0.00608 2.72722 R19 2.68870 -0.00296 0.00000 0.00216 0.00216 2.69086 A1 2.10947 0.00009 0.00000 0.00049 0.00048 2.10995 A2 2.12266 -0.00003 0.00000 -0.00061 -0.00061 2.12205 A3 2.05105 -0.00006 0.00000 0.00013 0.00013 2.05118 A4 2.12449 0.00055 0.00000 -0.00074 -0.00074 2.12374 A5 2.11899 -0.00029 0.00000 0.00020 0.00020 2.11919 A6 2.03971 -0.00026 0.00000 0.00054 0.00054 2.04026 A7 2.04936 -0.00040 0.00000 -0.00059 -0.00060 2.04877 A8 2.10266 -0.00222 0.00000 0.00176 0.00174 2.10440 A9 2.12696 0.00265 0.00000 -0.00211 -0.00213 2.12483 A10 2.05667 -0.00141 0.00000 0.00251 0.00247 2.05914 A11 2.11861 0.00468 0.00000 -0.00948 -0.00953 2.10908 A12 2.10397 -0.00324 0.00000 0.00545 0.00538 2.10935 A13 2.12588 0.00085 0.00000 -0.00157 -0.00157 2.12431 A14 2.03785 -0.00044 0.00000 0.00083 0.00082 2.03868 A15 2.11943 -0.00040 0.00000 0.00075 0.00075 2.12018 A16 2.10029 0.00034 0.00000 -0.00024 -0.00025 2.10004 A17 2.05451 -0.00018 0.00000 0.00045 0.00045 2.05496 A18 2.12838 -0.00016 0.00000 -0.00021 -0.00020 2.12817 A19 2.13005 0.00019 0.00000 -0.00271 -0.00273 2.12732 A20 2.15135 0.00031 0.00000 0.00089 0.00088 2.15223 A21 1.96811 -0.00003 0.00000 -0.00077 -0.00079 1.96732 A22 2.16523 0.00145 0.00000 -0.01036 -0.01043 2.15480 A23 1.69152 0.00256 0.00000 -0.02093 -0.02089 1.67063 A24 2.14092 -0.00127 0.00000 0.00732 0.00698 2.14789 A25 1.27446 -0.00076 0.00000 0.06637 0.06654 1.34100 A26 1.97534 -0.00020 0.00000 0.00217 0.00248 1.97782 A27 1.78898 -0.00140 0.00000 -0.03011 -0.03015 1.75883 A28 2.28697 0.00290 0.00000 -0.00654 -0.00654 2.28043 A29 2.11549 -0.00016 0.00000 -0.01128 -0.01128 2.10421 D1 0.00945 -0.00010 0.00000 -0.00090 -0.00090 0.00856 D2 -3.13346 -0.00024 0.00000 -0.00014 -0.00015 -3.13361 D3 -3.13580 0.00004 0.00000 -0.00069 -0.00068 -3.13648 D4 0.00447 -0.00010 0.00000 0.00007 0.00007 0.00453 D5 -0.00204 0.00002 0.00000 -0.00383 -0.00382 -0.00586 D6 3.13411 0.00013 0.00000 -0.00430 -0.00431 3.12980 D7 -3.14012 -0.00012 0.00000 -0.00403 -0.00402 3.13905 D8 -0.00396 -0.00002 0.00000 -0.00450 -0.00451 -0.00847 D9 -0.00042 0.00000 0.00000 0.00915 0.00913 0.00871 D10 -3.04553 -0.00048 0.00000 0.02004 0.02003 -3.02550 D11 -3.14075 0.00014 0.00000 0.00842 0.00841 -3.13234 D12 0.09733 -0.00034 0.00000 0.01931 0.01931 0.11664 D13 -0.01509 0.00019 0.00000 -0.01262 -0.01263 -0.02772 D14 -3.06194 0.00001 0.00000 0.00538 0.00531 -3.05663 D15 3.02858 0.00039 0.00000 -0.02344 -0.02343 3.00515 D16 -0.01827 0.00021 0.00000 -0.00545 -0.00549 -0.02376 D17 -0.03867 0.00066 0.00000 0.00223 0.00224 -0.03643 D18 -2.88427 -0.00136 0.00000 0.01350 0.01350 -2.87077 D19 -3.07940 0.00035 0.00000 0.01352 0.01352 -3.06589 D20 0.35818 -0.00167 0.00000 0.02478 0.02478 0.38296 D21 0.02297 -0.00027 0.00000 0.00853 0.00855 0.03152 D22 -3.12508 -0.00024 0.00000 0.00871 0.00874 -3.11634 D23 3.07065 0.00036 0.00000 -0.01015 -0.01023 3.06042 D24 -0.07740 0.00038 0.00000 -0.00998 -0.01005 -0.08745 D25 -0.24893 0.00039 0.00000 -0.03119 -0.03112 -0.28005 D26 1.04529 0.00109 0.00000 0.03573 0.03573 1.08102 D27 2.95959 0.00075 0.00000 -0.01417 -0.01420 2.94539 D28 2.98995 0.00010 0.00000 -0.01252 -0.01247 2.97747 D29 -1.99902 0.00080 0.00000 0.05440 0.05437 -1.94465 D30 -0.08472 0.00045 0.00000 0.00450 0.00444 -0.08028 D31 -0.01457 0.00015 0.00000 -0.00020 -0.00021 -0.01478 D32 3.13270 0.00004 0.00000 0.00030 0.00030 3.13300 D33 3.13378 0.00012 0.00000 -0.00038 -0.00041 3.13338 D34 -0.00213 0.00002 0.00000 0.00011 0.00010 -0.00203 D35 -0.63174 -0.00172 0.00000 -0.12045 -0.12016 -0.75190 D36 1.52479 -0.00089 0.00000 -0.12909 -0.12873 1.39607 D37 -2.82593 -0.00085 0.00000 -0.11144 -0.11209 -2.93802 D38 1.81957 -0.00261 0.00000 0.04504 0.04504 1.86462 Item Value Threshold Converged? Maximum Force 0.005441 0.000450 NO RMS Force 0.001536 0.000300 NO Maximum Displacement 0.169189 0.001800 NO RMS Displacement 0.034990 0.001200 NO Predicted change in Energy= 1.603482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.773289 -1.106628 -0.437709 2 6 0 -1.638015 -1.549110 0.148708 3 6 0 -0.627919 -0.623794 0.663790 4 6 0 -0.897901 0.813657 0.530361 5 6 0 -2.134181 1.220548 -0.136319 6 6 0 -3.029202 0.314040 -0.588570 7 1 0 0.796110 -2.147446 1.163478 8 1 0 -3.526813 -1.797261 -0.816620 9 1 0 -1.433711 -2.613700 0.259825 10 6 0 0.569239 -1.090293 1.128921 11 6 0 0.034728 1.735610 0.894893 12 1 0 -2.303762 2.292014 -0.246561 13 1 0 -3.953773 0.612890 -1.078030 14 1 0 0.891718 1.504986 1.517426 15 16 0 1.820326 -0.306318 -0.787249 16 8 0 1.559169 1.095644 -0.565728 17 8 0 1.487033 -1.150029 -1.884826 18 1 0 -0.048433 2.786986 0.652941 19 1 0 1.243390 -0.498053 1.734211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352228 0.000000 3 C 2.459480 1.463494 0.000000 4 C 2.853372 2.505214 1.468659 0.000000 5 C 2.432086 2.828149 2.512090 1.462331 0.000000 6 C 1.451395 2.439326 2.866025 2.458469 1.351796 7 H 4.048174 2.704206 2.144543 3.469674 4.649673 8 H 1.090113 2.135648 3.460090 3.942388 3.392551 9 H 2.133610 1.089697 2.184540 3.479520 3.917786 10 C 3.691488 2.458312 1.366439 2.477054 3.774823 11 C 4.211782 3.760884 2.461564 1.361131 2.456186 12 H 3.436242 3.918379 3.484125 2.183024 1.090390 13 H 2.181810 3.397332 3.952800 3.459131 2.137051 14 H 4.906664 4.195288 2.751308 2.157537 3.460034 15 S 4.675893 3.792186 2.863601 3.221676 4.288724 16 O 4.861747 4.210360 3.041634 2.705202 3.720326 17 O 4.499597 3.749727 3.353415 3.921365 4.667987 18 H 4.875919 4.645725 3.459674 2.151895 2.725253 19 H 4.606659 3.452685 2.159493 2.784773 4.226163 6 7 8 9 10 6 C 0.000000 7 H 4.874588 0.000000 8 H 2.181104 4.767712 0.000000 9 H 3.440499 2.450731 2.491262 0.000000 10 C 4.227375 1.081776 4.589397 2.662312 0.000000 11 C 3.689064 3.966103 5.300474 4.634234 2.885516 12 H 2.134389 5.595197 4.306157 5.007939 4.646082 13 H 1.087986 5.933397 2.461596 4.307140 5.313106 14 H 4.607297 3.670788 5.989659 4.894155 2.643937 15 S 4.893081 2.871255 5.551186 4.124213 2.418996 16 O 4.654522 3.753671 5.856539 4.837158 2.937706 17 O 4.921398 3.280910 5.167071 3.908018 3.150965 18 H 4.067161 5.032149 5.939197 5.589361 3.954917 19 H 4.930502 1.801748 5.563228 3.717075 1.082407 11 12 13 14 15 11 C 0.000000 12 H 2.661022 0.000000 13 H 4.589234 2.496665 0.000000 14 H 1.084051 3.733919 5.568753 0.000000 15 S 3.191776 4.904261 5.854034 3.074843 0.000000 16 O 2.206104 4.056526 5.557700 2.225440 1.443181 17 O 4.261801 5.376030 5.775913 4.356469 1.423941 18 H 1.082057 2.478025 4.793186 1.809625 3.890365 19 H 2.674802 4.928510 6.012769 2.045197 2.593719 16 17 18 19 16 O 0.000000 17 O 2.605431 0.000000 18 H 2.632523 4.929301 0.000000 19 H 2.815902 3.685358 3.691806 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.490648 -1.211746 -0.246968 2 6 0 -1.427577 -1.404413 0.566224 3 6 0 -0.514432 -0.313351 0.909102 4 6 0 -0.801893 1.011155 0.343410 5 6 0 -1.954094 1.141288 -0.547605 6 6 0 -2.761530 0.092662 -0.822893 7 1 0 0.873440 -1.549198 1.979408 8 1 0 -3.172511 -2.024523 -0.497571 9 1 0 -1.211915 -2.381669 0.997386 10 6 0 0.625926 -0.559103 1.620680 11 6 0 0.053515 2.052414 0.535080 12 1 0 -2.135606 2.127463 -0.975930 13 1 0 -3.624235 0.187302 -1.479015 14 1 0 0.830671 2.056177 1.290845 15 16 0 2.088494 -0.266186 -0.283694 16 8 0 1.765890 1.123689 -0.500360 17 8 0 1.917960 -1.400625 -1.127241 18 1 0 -0.025162 2.987837 -0.003104 19 1 0 1.203009 0.217643 2.105701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6185107 0.7946225 0.6816789 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 339.5411441357 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.003984 -0.004466 -0.000779 Ang= -0.69 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) = -0.605283384340E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548450 -0.000914194 0.000401020 2 6 -0.000880974 -0.000316497 -0.000771952 3 6 0.003287312 -0.001633628 0.000821316 4 6 0.002969503 0.002815612 0.000785957 5 6 -0.001144652 -0.000174053 -0.000249252 6 6 0.000312918 0.001024774 0.000102967 7 1 0.000022481 0.000090225 -0.000045447 8 1 0.000011431 0.000023862 0.000024718 9 1 -0.000021219 0.000021188 -0.000013096 10 6 -0.004406445 -0.000888020 0.001025602 11 6 -0.004871028 -0.000396574 0.001985700 12 1 -0.000000318 -0.000003145 0.000019349 13 1 -0.000013785 -0.000002206 0.000020135 14 1 0.000580624 0.000720471 -0.000827877 15 16 -0.000350737 0.003859554 -0.003336306 16 8 0.003828150 -0.004414011 -0.001376883 17 8 0.000218842 0.000247986 0.002136489 18 1 -0.000438043 -0.000256274 -0.000019878 19 1 0.000347491 0.000194930 -0.000682561 ------------------------------------------------------------------- Cartesian Forces: Max 0.004871028 RMS 0.001650224 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 0.004690595 RMS 0.001369202 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00998 0.00384 0.00693 0.00798 0.01025 Eigenvalues --- 0.01328 0.01633 0.02047 0.02086 0.02279 Eigenvalues --- 0.02370 0.02829 0.03033 0.03385 0.04157 Eigenvalues --- 0.04799 0.06481 0.07207 0.08468 0.09028 Eigenvalues --- 0.10311 0.10700 0.10939 0.11155 0.11217 Eigenvalues --- 0.11837 0.14681 0.14875 0.15023 0.16421 Eigenvalues --- 0.18935 0.24084 0.26123 0.26273 0.26490 Eigenvalues --- 0.26703 0.27360 0.27620 0.27838 0.28067 Eigenvalues --- 0.33108 0.40594 0.41009 0.42874 0.45643 Eigenvalues --- 0.50900 0.63637 0.65504 0.69625 0.73437 Eigenvalues --- 1.10162 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 D18 1 -0.82429 -0.26441 0.23431 -0.21479 0.17351 A25 D36 R18 A27 A23 1 0.16845 -0.10419 0.08875 -0.07845 0.07765 RFO step: Lambda0=2.377226370D-03 Lambda=-7.76186893D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.04180196 RMS(Int)= 0.00922555 Iteration 2 RMS(Cart)= 0.01420734 RMS(Int)= 0.00033775 Iteration 3 RMS(Cart)= 0.00002685 RMS(Int)= 0.00033757 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55534 -0.00089 0.00000 0.00236 0.00233 2.55767 R2 2.74274 0.00031 0.00000 -0.00453 -0.00456 2.73818 R3 2.06001 -0.00003 0.00000 -0.00023 -0.00023 2.05979 R4 2.76560 0.00087 0.00000 -0.00283 -0.00283 2.76277 R5 2.05923 -0.00003 0.00000 -0.00062 -0.00062 2.05861 R6 2.77536 0.00291 0.00000 -0.01507 -0.01504 2.76032 R7 2.58219 -0.00323 0.00000 0.00800 0.00800 2.59019 R8 2.76340 0.00096 0.00000 -0.00673 -0.00670 2.75670 R9 2.57216 -0.00125 0.00000 0.01753 0.01753 2.58970 R10 2.55452 -0.00067 0.00000 0.00337 0.00336 2.55789 R11 2.06054 0.00000 0.00000 -0.00005 -0.00005 2.06049 R12 2.05600 0.00000 0.00000 -0.00070 -0.00070 2.05529 R13 2.04426 -0.00008 0.00000 0.00042 0.00042 2.04468 R14 2.04545 -0.00006 0.00000 0.00038 0.00038 2.04583 R15 2.04856 -0.00017 0.00000 0.00130 0.00130 2.04986 R16 4.16893 0.00435 0.00000 -0.28447 -0.28447 3.88447 R17 2.04479 -0.00021 0.00000 0.00266 0.00266 2.04745 R18 2.72722 -0.00383 0.00000 0.01253 0.01253 2.73974 R19 2.69086 -0.00184 0.00000 -0.00510 -0.00510 2.68576 A1 2.10995 0.00001 0.00000 -0.00126 -0.00128 2.10867 A2 2.12205 0.00000 0.00000 -0.00072 -0.00071 2.12135 A3 2.05118 -0.00001 0.00000 0.00198 0.00199 2.05317 A4 2.12374 0.00049 0.00000 -0.00114 -0.00113 2.12261 A5 2.11919 -0.00026 0.00000 -0.00048 -0.00049 2.11869 A6 2.04026 -0.00022 0.00000 0.00161 0.00159 2.04185 A7 2.04877 -0.00026 0.00000 0.00192 0.00197 2.05073 A8 2.10440 -0.00201 0.00000 -0.00154 -0.00162 2.10278 A9 2.12483 0.00232 0.00000 -0.00185 -0.00192 2.12291 A10 2.05914 -0.00126 0.00000 0.00251 0.00242 2.06156 A11 2.10908 0.00469 0.00000 -0.00141 -0.00165 2.10743 A12 2.10935 -0.00337 0.00000 -0.00465 -0.00488 2.10447 A13 2.12431 0.00080 0.00000 -0.00011 -0.00005 2.12426 A14 2.03868 -0.00041 0.00000 0.00268 0.00264 2.04132 A15 2.12018 -0.00039 0.00000 -0.00258 -0.00261 2.11757 A16 2.10004 0.00022 0.00000 -0.00196 -0.00196 2.09808 A17 2.05496 -0.00011 0.00000 0.00253 0.00253 2.05749 A18 2.12817 -0.00011 0.00000 -0.00057 -0.00057 2.12760 A19 2.12732 0.00006 0.00000 -0.00555 -0.00589 2.12143 A20 2.15223 0.00010 0.00000 -0.00360 -0.00394 2.14829 A21 1.96732 0.00001 0.00000 -0.00315 -0.00352 1.96380 A22 2.15480 0.00157 0.00000 0.00104 -0.00103 2.15377 A23 1.67063 0.00412 0.00000 0.05362 0.05397 1.72459 A24 2.14789 -0.00143 0.00000 -0.01319 -0.01386 2.13403 A25 1.34100 -0.00124 0.00000 0.04808 0.04811 1.38911 A26 1.97782 -0.00019 0.00000 0.00620 0.00560 1.98341 A27 1.75883 -0.00226 0.00000 -0.02773 -0.02752 1.73131 A28 2.28043 0.00239 0.00000 0.02867 0.02867 2.30910 A29 2.10421 0.00276 0.00000 0.02618 0.02618 2.13039 D1 0.00856 -0.00017 0.00000 0.00321 0.00321 0.01177 D2 -3.13361 -0.00035 0.00000 -0.00496 -0.00494 -3.13855 D3 -3.13648 0.00004 0.00000 0.00576 0.00575 -3.13073 D4 0.00453 -0.00013 0.00000 -0.00241 -0.00240 0.00213 D5 -0.00586 0.00009 0.00000 -0.00082 -0.00082 -0.00669 D6 3.12980 0.00020 0.00000 0.00037 0.00036 3.13016 D7 3.13905 -0.00011 0.00000 -0.00326 -0.00326 3.13578 D8 -0.00847 -0.00001 0.00000 -0.00208 -0.00208 -0.01055 D9 0.00871 -0.00008 0.00000 -0.00314 -0.00313 0.00558 D10 -3.02550 -0.00076 0.00000 0.01214 0.01216 -3.01334 D11 -3.13234 0.00009 0.00000 0.00468 0.00468 -3.12766 D12 0.11664 -0.00059 0.00000 0.01995 0.01997 0.13661 D13 -0.02772 0.00042 0.00000 0.00076 0.00075 -0.02697 D14 -3.05663 0.00003 0.00000 0.03652 0.03657 -3.02006 D15 3.00515 0.00082 0.00000 -0.01468 -0.01471 2.99045 D16 -0.02376 0.00044 0.00000 0.02107 0.02112 -0.00264 D17 -0.03643 0.00031 0.00000 0.01517 0.01523 -0.02120 D18 -2.87077 -0.00040 0.00000 0.06649 0.06645 -2.80432 D19 -3.06589 -0.00022 0.00000 0.03089 0.03092 -3.03496 D20 0.38296 -0.00094 0.00000 0.08221 0.08214 0.46510 D21 0.03152 -0.00049 0.00000 0.00149 0.00151 0.03303 D22 -3.11634 -0.00040 0.00000 -0.00159 -0.00159 -3.11793 D23 3.06042 0.00044 0.00000 -0.03405 -0.03404 3.02638 D24 -0.08745 0.00053 0.00000 -0.03713 -0.03714 -0.12458 D25 -0.28005 0.00047 0.00000 -0.11619 -0.11606 -0.39611 D26 1.08102 0.00163 0.00000 -0.02349 -0.02339 1.05762 D27 2.94539 0.00134 0.00000 -0.02350 -0.02360 2.92178 D28 2.97747 -0.00008 0.00000 -0.07988 -0.07983 2.89765 D29 -1.94465 0.00108 0.00000 0.01283 0.01284 -1.93181 D30 -0.08028 0.00079 0.00000 0.01282 0.01263 -0.06765 D31 -0.01478 0.00023 0.00000 -0.00150 -0.00150 -0.01628 D32 3.13300 0.00012 0.00000 -0.00274 -0.00275 3.13025 D33 3.13338 0.00013 0.00000 0.00171 0.00171 3.13509 D34 -0.00203 0.00002 0.00000 0.00046 0.00046 -0.00157 D35 -0.75190 -0.00063 0.00000 -0.00736 -0.00867 -0.76057 D36 1.39607 0.00014 0.00000 -0.01933 -0.01787 1.37820 D37 -2.93802 0.00020 0.00000 -0.00267 -0.00282 -2.94084 D38 1.86462 -0.00142 0.00000 0.00253 0.00253 1.86714 Item Value Threshold Converged? Maximum Force 0.004691 0.000450 NO RMS Force 0.001369 0.000300 NO Maximum Displacement 0.162753 0.001800 NO RMS Displacement 0.044663 0.001200 NO Predicted change in Energy= 9.018340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.792379 -1.105599 -0.424956 2 6 0 -1.652521 -1.553364 0.151314 3 6 0 -0.635338 -0.632063 0.655275 4 6 0 -0.895765 0.798981 0.521349 5 6 0 -2.131035 1.214630 -0.133934 6 6 0 -3.039473 0.314086 -0.576569 7 1 0 0.798995 -2.162727 1.103796 8 1 0 -3.554477 -1.793424 -0.791266 9 1 0 -1.455901 -2.618524 0.267494 10 6 0 0.573065 -1.104601 1.097098 11 6 0 0.068471 1.719361 0.839416 12 1 0 -2.295586 2.286863 -0.244068 13 1 0 -3.966195 0.620750 -1.056200 14 1 0 0.894163 1.511235 1.511413 15 16 0 1.833848 -0.248922 -0.741925 16 8 0 1.509325 1.144833 -0.509373 17 8 0 1.563696 -1.125729 -1.827351 18 1 0 -0.017025 2.764479 0.566816 19 1 0 1.228845 -0.536521 1.744615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353461 0.000000 3 C 2.458447 1.461997 0.000000 4 C 2.849572 2.498626 1.460700 0.000000 5 C 2.430129 2.823497 2.504043 1.458784 0.000000 6 C 1.448981 2.437380 2.862255 2.456834 1.353575 7 H 4.043831 2.699718 2.145091 3.461671 4.639352 8 H 1.089991 2.136240 3.458702 3.938563 3.392147 9 H 2.134152 1.089368 2.183971 3.472396 3.912802 10 C 3.693624 2.459498 1.370670 2.472361 3.769141 11 C 4.214676 3.761121 2.461391 1.370408 2.457639 12 H 3.433412 3.913720 3.476401 2.181549 1.090363 13 H 2.180962 3.396756 3.948835 3.456584 2.138009 14 H 4.918123 4.210373 2.768767 2.165958 3.456438 15 S 4.715542 3.828082 2.862838 3.185082 4.269886 16 O 4.855535 4.208805 3.018831 2.639405 3.660334 17 O 4.576298 3.800268 3.353042 3.907666 4.689987 18 H 4.864535 4.635867 3.453496 2.153471 2.713323 19 H 4.604469 3.445991 2.161243 2.791758 4.228980 6 7 8 9 10 6 C 0.000000 7 H 4.867450 0.000000 8 H 2.180120 4.762391 0.000000 9 H 3.438073 2.447797 2.491141 0.000000 10 C 4.226614 1.081999 4.590970 2.664003 0.000000 11 C 3.693119 3.959062 5.303257 4.633363 2.880238 12 H 2.134426 5.584982 4.304995 5.002958 4.640033 13 H 1.087613 5.926244 2.463319 4.306581 5.312100 14 H 4.611543 3.697730 6.001126 4.911726 2.667838 15 S 4.908521 2.853114 5.605530 4.178085 2.388255 16 O 4.624524 3.747911 5.861306 4.853756 2.918438 17 O 4.982639 3.201837 5.264503 3.966710 3.087750 18 H 4.055484 5.023107 5.927263 5.580026 3.949580 19 H 4.932542 1.799991 5.557938 3.704658 1.082609 11 12 13 14 15 11 C 0.000000 12 H 2.661721 0.000000 13 H 4.591170 2.495281 0.000000 14 H 1.084741 3.722608 5.568544 0.000000 15 S 3.080800 4.871374 5.873295 3.009766 0.000000 16 O 2.055571 3.981452 5.527658 2.143887 1.449809 17 O 4.176348 5.389492 5.850176 4.306879 1.421240 18 H 1.083464 2.465256 4.777625 1.814703 3.770825 19 H 2.693484 4.934367 6.014340 2.087990 2.575194 16 17 18 19 16 O 0.000000 17 O 2.625924 0.000000 18 H 2.472080 4.833678 0.000000 19 H 2.825966 3.635689 3.719679 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539124 -1.161298 -0.280406 2 6 0 -1.469393 -1.417305 0.508259 3 6 0 -0.523767 -0.366786 0.881939 4 6 0 -0.778130 0.980232 0.377474 5 6 0 -1.933342 1.182764 -0.490003 6 6 0 -2.778130 0.170926 -0.797709 7 1 0 0.861457 -1.693654 1.842144 8 1 0 -3.248921 -1.943305 -0.550102 9 1 0 -1.279195 -2.415867 0.899950 10 6 0 0.629652 -0.676675 1.554494 11 6 0 0.136206 1.983387 0.566388 12 1 0 -2.092430 2.190767 -0.874075 13 1 0 -3.646123 0.320732 -1.435712 14 1 0 0.881040 1.971782 1.354900 15 16 0 2.086227 -0.243473 -0.287920 16 8 0 1.726488 1.153054 -0.437068 17 8 0 1.948972 -1.364070 -1.151256 18 1 0 0.074473 2.928881 0.040914 19 1 0 1.202534 0.052898 2.112679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576705 0.7950863 0.6798080 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3395146283 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 -0.022382 -0.000461 0.005230 Ang= -2.63 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) = -0.502761438975E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270324 0.000193360 0.000049719 2 6 0.000200710 0.000089615 0.000240105 3 6 -0.000210253 0.000386370 -0.000970731 4 6 0.001101777 0.000011915 -0.001475641 5 6 -0.000187194 0.000186067 0.000420995 6 6 -0.000055585 -0.000192553 0.000035110 7 1 -0.000040662 0.000094780 0.000067860 8 1 0.000024151 -0.000001483 -0.000076211 9 1 0.000139403 -0.000031364 -0.000191881 10 6 0.001743003 0.000044075 -0.000426285 11 6 -0.002269866 0.000221530 0.001908135 12 1 0.000007427 0.000008907 -0.000022802 13 1 -0.000027094 0.000000512 0.000019371 14 1 0.000053006 0.000697438 0.000577347 15 16 -0.000930038 -0.000169729 0.002473651 16 8 0.001166372 -0.001052852 -0.000993947 17 8 -0.000810411 -0.000303381 -0.000608144 18 1 0.000237161 -0.000273056 -0.000366126 19 1 0.000128415 0.000089848 -0.000660525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473651 RMS 0.000729284 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 0.007607618 RMS 0.001544944 Search for a saddle point. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02319 0.00330 0.00694 0.00948 0.01129 Eigenvalues --- 0.01409 0.01778 0.02064 0.02151 0.02278 Eigenvalues --- 0.02379 0.02825 0.03033 0.03433 0.04171 Eigenvalues --- 0.04799 0.06483 0.07195 0.08506 0.09063 Eigenvalues --- 0.10316 0.10706 0.10939 0.11157 0.11219 Eigenvalues --- 0.12019 0.14722 0.14875 0.15024 0.16427 Eigenvalues --- 0.18963 0.24316 0.26125 0.26273 0.26517 Eigenvalues --- 0.26709 0.27361 0.27629 0.27838 0.28067 Eigenvalues --- 0.33189 0.40595 0.41036 0.42878 0.45654 Eigenvalues --- 0.50912 0.63638 0.65524 0.69625 0.73437 Eigenvalues --- 1.10703 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 D18 1 -0.78535 -0.28059 0.25481 -0.24540 0.18665 A25 R18 R7 D27 A11 1 0.16590 0.11466 0.09080 -0.08536 -0.08377 RFO step: Lambda0=4.667524050D-05 Lambda=-6.00470378D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02594242 RMS(Int)= 0.00036943 Iteration 2 RMS(Cart)= 0.00063876 RMS(Int)= 0.00003644 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00003643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55767 0.00040 0.00000 0.00114 0.00113 2.55880 R2 2.73818 0.00015 0.00000 -0.00040 -0.00041 2.73776 R3 2.05979 0.00001 0.00000 0.00018 0.00018 2.05996 R4 2.76277 -0.00025 0.00000 -0.00240 -0.00240 2.76037 R5 2.05861 0.00004 0.00000 0.00032 0.00032 2.05893 R6 2.76032 -0.00087 0.00000 0.00025 0.00027 2.76059 R7 2.59019 0.00121 0.00000 0.00545 0.00545 2.59564 R8 2.75670 -0.00010 0.00000 -0.00077 -0.00076 2.75594 R9 2.58970 -0.00169 0.00000 -0.00297 -0.00297 2.58673 R10 2.55789 0.00019 0.00000 0.00044 0.00044 2.55833 R11 2.06049 0.00001 0.00000 -0.00015 -0.00015 2.06034 R12 2.05529 0.00001 0.00000 0.00029 0.00029 2.05558 R13 2.04468 -0.00010 0.00000 0.00022 0.00022 2.04490 R14 2.04583 -0.00027 0.00000 0.00079 0.00079 2.04662 R15 2.04986 0.00026 0.00000 0.00060 0.00060 2.05047 R16 3.88447 -0.00055 0.00000 0.06778 0.06778 3.95224 R17 2.04745 -0.00019 0.00000 -0.00051 -0.00051 2.04694 R18 2.73974 -0.00023 0.00000 0.00229 0.00229 2.74203 R19 2.68576 0.00081 0.00000 0.00644 0.00644 2.69220 A1 2.10867 0.00007 0.00000 0.00071 0.00069 2.10936 A2 2.12135 -0.00003 0.00000 -0.00059 -0.00059 2.12076 A3 2.05317 -0.00005 0.00000 -0.00012 -0.00012 2.05305 A4 2.12261 -0.00025 0.00000 -0.00101 -0.00102 2.12159 A5 2.11869 0.00016 0.00000 0.00023 0.00022 2.11892 A6 2.04185 0.00009 0.00000 0.00083 0.00083 2.04268 A7 2.05073 0.00003 0.00000 0.00016 0.00019 2.05092 A8 2.10278 0.00089 0.00000 0.00238 0.00237 2.10515 A9 2.12291 -0.00100 0.00000 -0.00258 -0.00259 2.12032 A10 2.06156 0.00062 0.00000 0.00169 0.00162 2.06318 A11 2.10743 -0.00311 0.00000 -0.00575 -0.00589 2.10154 A12 2.10447 0.00243 0.00000 0.00764 0.00752 2.11200 A13 2.12426 -0.00049 0.00000 -0.00206 -0.00204 2.12222 A14 2.04132 0.00024 0.00000 0.00066 0.00065 2.04197 A15 2.11757 0.00024 0.00000 0.00137 0.00135 2.11892 A16 2.09808 -0.00002 0.00000 0.00052 0.00051 2.09860 A17 2.05749 0.00000 0.00000 -0.00016 -0.00016 2.05733 A18 2.12760 0.00001 0.00000 -0.00036 -0.00036 2.12725 A19 2.12143 0.00004 0.00000 -0.00134 -0.00135 2.12008 A20 2.14829 0.00007 0.00000 -0.00223 -0.00224 2.14605 A21 1.96380 0.00003 0.00000 0.00128 0.00127 1.96507 A22 2.15377 0.00005 0.00000 0.00376 0.00370 2.15747 A23 1.72459 -0.00749 0.00000 -0.02502 -0.02496 1.69963 A24 2.13403 0.00074 0.00000 0.00708 0.00701 2.14104 A25 1.38911 0.00130 0.00000 0.00530 0.00536 1.39447 A26 1.98341 -0.00045 0.00000 -0.00787 -0.00793 1.97549 A27 1.73131 0.00475 0.00000 0.00302 0.00306 1.73438 A28 2.30910 -0.00121 0.00000 -0.01532 -0.01532 2.29378 A29 2.13039 -0.00761 0.00000 0.00102 0.00102 2.13141 D1 0.01177 0.00025 0.00000 0.00405 0.00404 0.01581 D2 -3.13855 0.00055 0.00000 0.01098 0.01099 -3.12756 D3 -3.13073 -0.00010 0.00000 -0.00100 -0.00100 -3.13174 D4 0.00213 0.00021 0.00000 0.00593 0.00594 0.00808 D5 -0.00669 -0.00017 0.00000 0.00542 0.00541 -0.00128 D6 3.13016 -0.00023 0.00000 0.00483 0.00485 3.13501 D7 3.13578 0.00016 0.00000 0.01027 0.01026 -3.13714 D8 -0.01055 0.00010 0.00000 0.00969 0.00970 -0.00085 D9 0.00558 0.00012 0.00000 -0.01012 -0.01010 -0.00452 D10 -3.01334 0.00083 0.00000 -0.00963 -0.00960 -3.02294 D11 -3.12766 -0.00017 0.00000 -0.01676 -0.01675 3.13878 D12 0.13661 0.00054 0.00000 -0.01627 -0.01625 0.12036 D13 -0.02697 -0.00056 0.00000 0.00706 0.00706 -0.01991 D14 -3.02006 -0.00031 0.00000 -0.02086 -0.02076 -3.04082 D15 2.99045 -0.00114 0.00000 0.00694 0.00692 2.99736 D16 -0.00264 -0.00089 0.00000 -0.02099 -0.02090 -0.02354 D17 -0.02120 -0.00040 0.00000 -0.01939 -0.01940 -0.04060 D18 -2.80432 -0.00086 0.00000 -0.01162 -0.01163 -2.81594 D19 -3.03496 0.00027 0.00000 -0.01909 -0.01909 -3.05405 D20 0.46510 -0.00020 0.00000 -0.01132 -0.01132 0.45379 D21 0.03303 0.00065 0.00000 0.00190 0.00189 0.03492 D22 -3.11793 0.00040 0.00000 -0.00196 -0.00199 -3.11992 D23 3.02638 -0.00009 0.00000 0.02859 0.02869 3.05507 D24 -0.12458 -0.00034 0.00000 0.02473 0.02482 -0.09976 D25 -0.39611 -0.00016 0.00000 0.00403 0.00406 -0.39205 D26 1.05762 -0.00344 0.00000 -0.00548 -0.00548 1.05214 D27 2.92178 -0.00260 0.00000 -0.01694 -0.01696 2.90482 D28 2.89765 0.00026 0.00000 -0.02404 -0.02400 2.87365 D29 -1.93181 -0.00301 0.00000 -0.03354 -0.03355 -1.96535 D30 -0.06765 -0.00217 0.00000 -0.04500 -0.04503 -0.11267 D31 -0.01628 -0.00028 0.00000 -0.00829 -0.00827 -0.02455 D32 3.13025 -0.00022 0.00000 -0.00768 -0.00768 3.12257 D33 3.13509 -0.00002 0.00000 -0.00425 -0.00421 3.13087 D34 -0.00157 0.00004 0.00000 -0.00365 -0.00363 -0.00520 D35 -0.76057 -0.00024 0.00000 0.03221 0.03224 -0.72833 D36 1.37820 0.00079 0.00000 0.03938 0.03938 1.41757 D37 -2.94084 -0.00017 0.00000 0.03147 0.03144 -2.90941 D38 1.86714 -0.00102 0.00000 -0.01283 -0.01283 1.85431 Item Value Threshold Converged? Maximum Force 0.007608 0.000450 NO RMS Force 0.001545 0.000300 NO Maximum Displacement 0.106625 0.001800 NO RMS Displacement 0.026032 0.001200 NO Predicted change in Energy=-2.817568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783817 -1.105530 -0.429468 2 6 0 -1.638772 -1.548932 0.141265 3 6 0 -0.628733 -0.623210 0.647803 4 6 0 -0.895113 0.806666 0.511598 5 6 0 -2.133046 1.218300 -0.140289 6 6 0 -3.040194 0.312805 -0.576129 7 1 0 0.809299 -2.145620 1.120999 8 1 0 -3.541134 -1.797041 -0.799020 9 1 0 -1.431021 -2.613501 0.244352 10 6 0 0.583840 -1.087552 1.095801 11 6 0 0.059117 1.725228 0.857142 12 1 0 -2.302023 2.289806 -0.250000 13 1 0 -3.972913 0.615004 -1.047243 14 1 0 0.872122 1.517057 1.544924 15 16 0 1.808552 -0.298630 -0.739792 16 8 0 1.531253 1.103979 -0.492291 17 8 0 1.507273 -1.137151 -1.851431 18 1 0 -0.006517 2.769790 0.578044 19 1 0 1.236539 -0.507723 1.736677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354057 0.000000 3 C 2.457139 1.460727 0.000000 4 C 2.847683 2.497802 1.460840 0.000000 5 C 2.430496 2.825093 2.505036 1.458382 0.000000 6 C 1.448762 2.438177 2.861692 2.455284 1.353807 7 H 4.049224 2.703510 2.146994 3.463002 4.643727 8 H 1.090086 2.136511 3.457349 3.936806 3.392480 9 H 2.134963 1.089538 2.183506 3.472198 3.914522 10 C 3.697009 2.462521 1.373553 2.473187 3.771782 11 C 4.213173 3.757051 2.456038 1.368836 2.461183 12 H 3.434041 3.915215 3.477300 2.181544 1.090283 13 H 2.180787 3.397556 3.948404 3.455369 2.138140 14 H 4.913458 4.204181 2.763717 2.166919 3.458357 15 S 4.673033 3.771414 2.823319 3.177650 4.265756 16 O 4.848268 4.181912 2.991410 2.642620 3.682942 17 O 4.520667 3.746731 3.327586 3.890217 4.661338 18 H 4.873046 4.637499 3.450285 2.155893 2.728598 19 H 4.605738 3.449184 2.162920 2.787898 4.225667 6 7 8 9 10 6 C 0.000000 7 H 4.872648 0.000000 8 H 2.179925 4.768045 0.000000 9 H 3.438880 2.450807 2.491548 0.000000 10 C 4.229653 1.082116 4.594467 2.667048 0.000000 11 C 3.695258 3.951691 5.301987 4.628239 2.871242 12 H 2.135366 5.588647 4.305710 5.004543 4.641760 13 H 1.087767 5.932274 2.462927 4.307282 5.315574 14 H 4.610347 3.687664 5.996178 4.904841 2.658724 15 S 4.889885 2.805784 5.555888 4.101463 2.343442 16 O 4.640163 3.699164 5.851420 4.810132 2.867479 17 O 4.940468 3.215512 5.198984 3.899421 3.088910 18 H 4.070882 5.012147 5.936815 5.578565 3.936456 19 H 4.930800 1.801194 5.560420 3.711766 1.083024 11 12 13 14 15 11 C 0.000000 12 H 2.668238 0.000000 13 H 4.595274 2.496484 0.000000 14 H 1.085060 3.727478 5.568428 0.000000 15 S 3.115562 4.882287 5.861279 3.064890 0.000000 16 O 2.091437 4.019814 5.553640 2.180673 1.451021 17 O 4.198422 5.368366 5.809406 4.357002 1.424651 18 H 1.083196 2.487044 4.797599 1.810029 3.800838 19 H 2.673196 4.928943 6.012414 2.066230 2.550258 16 17 18 19 16 O 0.000000 17 O 2.621164 0.000000 18 H 2.507047 4.843357 0.000000 19 H 2.766359 3.652944 3.691845 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.512803 -1.188573 -0.236241 2 6 0 -1.429608 -1.407268 0.546276 3 6 0 -0.501693 -0.331306 0.885393 4 6 0 -0.780726 0.996224 0.343304 5 6 0 -1.946505 1.158193 -0.517860 6 6 0 -2.780493 0.125570 -0.784221 7 1 0 0.905777 -1.600296 1.894489 8 1 0 -3.209741 -1.990112 -0.481391 9 1 0 -1.212685 -2.394723 0.952440 10 6 0 0.662710 -0.599336 1.562868 11 6 0 0.109837 2.019840 0.524467 12 1 0 -2.124310 2.152504 -0.928282 13 1 0 -3.660919 0.245268 -1.411725 14 1 0 0.845221 2.042157 1.322006 15 16 0 2.067867 -0.265230 -0.282566 16 8 0 1.735770 1.137206 -0.450936 17 8 0 1.909800 -1.382331 -1.152468 18 1 0 0.054151 2.948451 -0.030416 19 1 0 1.227764 0.161370 2.087256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6532870 0.8031735 0.6850123 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6552383246 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.013958 -0.003126 -0.002603 Ang= 1.67 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) = -0.524187300192E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097577 -0.000082515 -0.000037057 2 6 0.000028832 0.000001794 -0.000069661 3 6 0.000136656 -0.000249804 -0.000037366 4 6 0.000914710 -0.000278231 0.000630339 5 6 -0.000065402 0.000052450 -0.000112408 6 6 0.000009147 0.000084404 0.000113153 7 1 -0.000171369 -0.000152448 0.000318783 8 1 -0.000008952 -0.000007469 0.000017641 9 1 -0.000090535 0.000017713 0.000066389 10 6 -0.000383343 -0.000901044 -0.001499088 11 6 -0.000687878 0.001012994 0.000342599 12 1 0.000031797 0.000002451 -0.000058556 13 1 0.000025491 0.000003753 -0.000055815 14 1 0.000464151 -0.000046627 -0.000729131 15 16 0.000619305 0.000801725 0.000131945 16 8 0.000579326 -0.000444968 -0.000284938 17 8 -0.000908608 0.000417481 0.001270068 18 1 -0.000548465 -0.000266013 -0.000233053 19 1 -0.000042440 0.000034354 0.000226158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499088 RMS 0.000457995 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 0.004218346 RMS 0.000902028 Search for a saddle point. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02351 0.00074 0.00546 0.00936 0.01011 Eigenvalues --- 0.01158 0.01778 0.02065 0.02117 0.02278 Eigenvalues --- 0.02364 0.02817 0.03031 0.03425 0.04249 Eigenvalues --- 0.04820 0.06486 0.07352 0.08583 0.09056 Eigenvalues --- 0.10321 0.10712 0.10939 0.11157 0.11220 Eigenvalues --- 0.11923 0.14722 0.14876 0.15029 0.16463 Eigenvalues --- 0.18970 0.25448 0.26174 0.26274 0.26612 Eigenvalues --- 0.27010 0.27365 0.27739 0.27971 0.28068 Eigenvalues --- 0.33168 0.40597 0.41417 0.42877 0.45775 Eigenvalues --- 0.50902 0.63639 0.65540 0.69719 0.73644 Eigenvalues --- 1.10438 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 A25 1 -0.78378 -0.26313 0.24181 -0.19100 0.18738 D18 D36 D38 R18 D15 1 0.17336 -0.12875 0.12469 0.11122 -0.09528 RFO step: Lambda0=3.186099129D-05 Lambda=-3.37212079D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06592277 RMS(Int)= 0.00200847 Iteration 2 RMS(Cart)= 0.00372349 RMS(Int)= 0.00024738 Iteration 3 RMS(Cart)= 0.00000985 RMS(Int)= 0.00024730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55880 -0.00033 0.00000 0.00135 0.00131 2.56011 R2 2.73776 -0.00032 0.00000 -0.00334 -0.00333 2.73443 R3 2.05996 0.00000 0.00000 -0.00017 -0.00017 2.05980 R4 2.76037 0.00011 0.00000 -0.00211 -0.00217 2.75821 R5 2.05893 -0.00003 0.00000 -0.00007 -0.00007 2.05886 R6 2.76059 0.00145 0.00000 -0.01080 -0.01080 2.74979 R7 2.59564 -0.00049 0.00000 0.00564 0.00564 2.60128 R8 2.75594 0.00031 0.00000 0.00096 0.00101 2.75695 R9 2.58673 0.00078 0.00000 0.00838 0.00838 2.59511 R10 2.55833 -0.00019 0.00000 0.00136 0.00140 2.55973 R11 2.06034 0.00000 0.00000 0.00013 0.00013 2.06046 R12 2.05558 0.00000 0.00000 -0.00018 -0.00018 2.05540 R13 2.04490 0.00012 0.00000 0.00167 0.00167 2.04657 R14 2.04662 0.00013 0.00000 0.00306 0.00306 2.04968 R15 2.05047 -0.00011 0.00000 -0.00315 -0.00315 2.04732 R16 3.95224 -0.00075 0.00000 -0.07623 -0.07623 3.87601 R17 2.04694 -0.00016 0.00000 0.00234 0.00234 2.04928 R18 2.74203 -0.00147 0.00000 0.00496 0.00496 2.74700 R19 2.69220 -0.00104 0.00000 -0.00084 -0.00084 2.69136 A1 2.10936 -0.00010 0.00000 -0.00222 -0.00255 2.10680 A2 2.12076 0.00004 0.00000 -0.00012 0.00001 2.12077 A3 2.05305 0.00005 0.00000 0.00228 0.00241 2.05546 A4 2.12159 0.00038 0.00000 0.00058 0.00021 2.12180 A5 2.11892 -0.00024 0.00000 -0.00217 -0.00198 2.11694 A6 2.04268 -0.00014 0.00000 0.00159 0.00177 2.04445 A7 2.05092 -0.00006 0.00000 0.00326 0.00294 2.05386 A8 2.10515 -0.00171 0.00000 -0.00592 -0.00574 2.09941 A9 2.12032 0.00176 0.00000 0.00335 0.00348 2.12379 A10 2.06318 -0.00090 0.00000 -0.00262 -0.00310 2.06008 A11 2.10154 0.00362 0.00000 0.02940 0.02928 2.13082 A12 2.11200 -0.00274 0.00000 -0.02215 -0.02238 2.08962 A13 2.12222 0.00063 0.00000 0.00224 0.00208 2.12430 A14 2.04197 -0.00031 0.00000 0.00142 0.00150 2.04347 A15 2.11892 -0.00031 0.00000 -0.00367 -0.00358 2.11534 A16 2.09860 0.00005 0.00000 -0.00174 -0.00197 2.09662 A17 2.05733 -0.00002 0.00000 0.00210 0.00220 2.05953 A18 2.12725 -0.00003 0.00000 -0.00041 -0.00030 2.12694 A19 2.12008 -0.00011 0.00000 -0.00568 -0.00650 2.11358 A20 2.14605 -0.00007 0.00000 -0.01043 -0.01125 2.13480 A21 1.96507 0.00004 0.00000 -0.00655 -0.00743 1.95764 A22 2.15747 0.00109 0.00000 0.02256 0.02271 2.18017 A23 1.69963 0.00006 0.00000 0.03999 0.04008 1.73971 A24 2.14104 -0.00127 0.00000 -0.02763 -0.02762 2.11342 A25 1.39447 -0.00107 0.00000 -0.03693 -0.03710 1.35737 A26 1.97549 0.00024 0.00000 0.00547 0.00533 1.98082 A27 1.73438 0.00080 0.00000 -0.00481 -0.00439 1.72999 A28 2.29378 -0.00037 0.00000 -0.01153 -0.01153 2.28225 A29 2.13141 -0.00422 0.00000 0.00842 0.00842 2.13982 D1 0.01581 -0.00003 0.00000 0.02567 0.02562 0.04143 D2 -3.12756 0.00003 0.00000 0.02831 0.02819 -3.09938 D3 -3.13174 -0.00005 0.00000 0.01248 0.01246 -3.11928 D4 0.00808 0.00001 0.00000 0.01512 0.01502 0.02310 D5 -0.00128 -0.00008 0.00000 0.02766 0.02765 0.02637 D6 3.13501 -0.00005 0.00000 0.01878 0.01869 -3.12949 D7 -3.13714 -0.00006 0.00000 0.04036 0.04034 -3.09680 D8 -0.00085 -0.00003 0.00000 0.03148 0.03138 0.03052 D9 -0.00452 0.00018 0.00000 -0.06036 -0.06052 -0.06504 D10 -3.02294 0.00015 0.00000 -0.06680 -0.06701 -3.08995 D11 3.13878 0.00012 0.00000 -0.06288 -0.06298 3.07580 D12 0.12036 0.00010 0.00000 -0.06932 -0.06947 0.05089 D13 -0.01991 -0.00020 0.00000 0.04380 0.04382 0.02391 D14 -3.04082 0.00014 0.00000 0.00238 0.00181 -3.03901 D15 2.99736 -0.00044 0.00000 0.04961 0.04971 3.04708 D16 -0.02354 -0.00009 0.00000 0.00819 0.00770 -0.01584 D17 -0.04060 -0.00038 0.00000 -0.01339 -0.01323 -0.05383 D18 -2.81594 0.00011 0.00000 0.06502 0.06488 -2.75107 D19 -3.05405 -0.00027 0.00000 -0.02005 -0.01991 -3.07396 D20 0.45379 0.00022 0.00000 0.05836 0.05820 0.51199 D21 0.03492 0.00011 0.00000 0.00673 0.00684 0.04176 D22 -3.11992 0.00006 0.00000 0.00582 0.00600 -3.11391 D23 3.05507 0.00022 0.00000 0.05214 0.05152 3.10660 D24 -0.09976 0.00018 0.00000 0.05123 0.05069 -0.04907 D25 -0.39205 0.00014 0.00000 -0.04363 -0.04368 -0.43572 D26 1.05214 -0.00106 0.00000 -0.06083 -0.06056 0.99158 D27 2.90482 -0.00045 0.00000 -0.04741 -0.04756 2.85725 D28 2.87365 0.00035 0.00000 -0.08771 -0.08781 2.78584 D29 -1.96535 -0.00085 0.00000 -0.10491 -0.10469 -2.07004 D30 -0.11267 -0.00023 0.00000 -0.09149 -0.09169 -0.20437 D31 -0.02455 0.00002 0.00000 -0.04335 -0.04347 -0.06802 D32 3.12257 -0.00001 0.00000 -0.03411 -0.03416 3.08840 D33 3.13087 0.00007 0.00000 -0.04244 -0.04265 3.08823 D34 -0.00520 0.00004 0.00000 -0.03321 -0.03334 -0.03854 D35 -0.72833 -0.00154 0.00000 0.10504 0.10530 -0.62303 D36 1.41757 -0.00048 0.00000 0.12141 0.12113 1.53871 D37 -2.90941 -0.00044 0.00000 0.12369 0.12370 -2.78571 D38 1.85431 -0.00247 0.00000 -0.06014 -0.06014 1.79418 Item Value Threshold Converged? Maximum Force 0.004218 0.000450 NO RMS Force 0.000902 0.000300 NO Maximum Displacement 0.233595 0.001800 NO RMS Displacement 0.066761 0.001200 NO Predicted change in Energy=-1.761714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813876 -1.105264 -0.407248 2 6 0 -1.643785 -1.553727 0.107649 3 6 0 -0.628381 -0.634273 0.611568 4 6 0 -0.877246 0.792206 0.467973 5 6 0 -2.135244 1.210907 -0.140769 6 6 0 -3.075502 0.313289 -0.521558 7 1 0 0.773358 -2.179150 1.117787 8 1 0 -3.580047 -1.793380 -0.764418 9 1 0 -1.420820 -2.618772 0.162226 10 6 0 0.575964 -1.115227 1.073180 11 6 0 0.064911 1.734225 0.800858 12 1 0 -2.294160 2.282435 -0.265019 13 1 0 -4.034049 0.624442 -0.930701 14 1 0 0.864221 1.585713 1.516950 15 16 0 1.873695 -0.289109 -0.671395 16 8 0 1.610732 1.113781 -0.396006 17 8 0 1.596422 -1.078381 -1.824014 18 1 0 -0.020385 2.758290 0.454431 19 1 0 1.198903 -0.554261 1.761450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354752 0.000000 3 C 2.456869 1.459580 0.000000 4 C 2.849024 2.494156 1.455127 0.000000 5 C 2.428209 2.818944 2.498266 1.458916 0.000000 6 C 1.446999 2.435460 2.858364 2.457816 1.354549 7 H 4.043169 2.693346 2.146573 3.460593 4.640734 8 H 1.089997 2.137065 3.456761 3.938169 3.391480 9 H 2.134389 1.089502 2.183599 3.467524 3.907512 10 C 3.699025 2.460044 1.376536 2.473135 3.772959 11 C 4.220146 3.769723 2.475130 1.373271 2.449735 12 H 3.430282 3.908709 3.471370 2.183050 1.090351 13 H 2.180529 3.396462 3.944810 3.456853 2.138550 14 H 4.946947 4.258204 2.824166 2.182364 3.447506 15 S 4.765418 3.818224 2.832935 3.167819 4.313143 16 O 4.949894 4.238060 3.014055 2.653282 3.755917 17 O 4.632351 3.802133 3.328519 3.856336 4.690360 18 H 4.844907 4.620516 3.450193 2.144733 2.687245 19 H 4.594481 3.437275 2.160463 2.792213 4.225020 6 7 8 9 10 6 C 0.000000 7 H 4.869643 0.000000 8 H 2.179816 4.758535 0.000000 9 H 3.435479 2.433266 2.490423 0.000000 10 C 4.232854 1.082998 4.594463 2.660382 0.000000 11 C 3.691888 3.989592 5.308466 4.643688 2.907699 12 H 2.133974 5.588162 4.302926 4.996709 4.644621 13 H 1.087670 5.930227 2.465690 4.306030 5.319230 14 H 4.614758 3.787054 6.031122 4.973367 2.752290 15 S 4.987974 2.825627 5.658161 4.120205 2.325967 16 O 4.755769 3.719699 5.960831 4.840856 2.863168 17 O 5.045791 3.247047 5.331960 3.927048 3.071876 18 H 4.032905 5.044638 5.905462 5.564117 3.967697 19 H 4.922937 1.798792 5.545610 3.699010 1.084643 11 12 13 14 15 11 C 0.000000 12 H 2.646100 0.000000 13 H 4.585999 2.493850 0.000000 14 H 1.083393 3.692723 5.559504 0.000000 15 S 3.087574 4.914164 5.983582 3.053335 0.000000 16 O 2.051097 4.078124 5.691125 2.106989 1.453648 17 O 4.140801 5.372353 5.949774 4.335384 1.424205 18 H 1.084433 2.431892 4.751988 1.812846 3.760540 19 H 2.728708 4.935070 6.001733 2.179743 2.538580 16 17 18 19 16 O 0.000000 17 O 2.616292 0.000000 18 H 2.467426 4.746095 0.000000 19 H 2.758004 3.645309 3.764035 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.582924 -1.149131 -0.249285 2 6 0 -1.465930 -1.425072 0.465930 3 6 0 -0.514563 -0.380007 0.830778 4 6 0 -0.761202 0.963551 0.329367 5 6 0 -1.956012 1.185596 -0.477825 6 6 0 -2.845109 0.193210 -0.721710 7 1 0 0.844050 -1.715350 1.820124 8 1 0 -3.303132 -1.926756 -0.503631 9 1 0 -1.239559 -2.439389 0.792934 10 6 0 0.642137 -0.698937 1.505449 11 6 0 0.134151 1.987843 0.516571 12 1 0 -2.111763 2.191896 -0.867655 13 1 0 -3.760896 0.367629 -1.282013 14 1 0 0.859337 2.038486 1.319864 15 16 0 2.099748 -0.264957 -0.254424 16 8 0 1.797476 1.153929 -0.346526 17 8 0 1.946331 -1.312194 -1.207376 18 1 0 0.074275 2.898115 -0.069785 19 1 0 1.187972 0.028490 2.096521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7008993 0.7852282 0.6677587 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2092459304 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 -0.019239 0.001583 0.004084 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) = -0.483016219533E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034241 0.000192360 -0.000353893 2 6 0.000351085 -0.000016665 -0.000483567 3 6 0.000508992 0.000765985 -0.000710230 4 6 -0.003090406 0.000026334 0.001691535 5 6 0.000884616 -0.000154585 -0.001256779 6 6 -0.000073034 -0.000236181 -0.000343594 7 1 0.000669084 0.000459908 -0.001162462 8 1 -0.000119706 0.000020241 0.000197838 9 1 -0.000219802 -0.000027496 0.000696708 10 6 0.001864183 0.001238832 0.000179650 11 6 0.003351227 -0.000999444 -0.002978913 12 1 -0.000245326 0.000050032 0.000557782 13 1 0.000170902 -0.000022986 -0.000390661 14 1 -0.000454997 -0.000996983 0.001105815 15 16 0.000418317 -0.002332934 0.002749746 16 8 -0.002775632 0.002109361 0.000004858 17 8 -0.001391240 -0.000734898 -0.000065684 18 1 0.000007232 0.000738224 0.001294692 19 1 0.000178747 -0.000079107 -0.000732840 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351227 RMS 0.001178625 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 0.011268890 RMS 0.002534660 Search for a saddle point. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04267 0.00455 0.00694 0.00929 0.01100 Eigenvalues --- 0.01376 0.01768 0.02074 0.02116 0.02280 Eigenvalues --- 0.02367 0.02819 0.03031 0.03433 0.04248 Eigenvalues --- 0.04844 0.06479 0.07343 0.08569 0.09052 Eigenvalues --- 0.10322 0.10714 0.10937 0.11157 0.11220 Eigenvalues --- 0.11953 0.14699 0.14869 0.15029 0.16446 Eigenvalues --- 0.18953 0.25569 0.26178 0.26272 0.26627 Eigenvalues --- 0.27128 0.27364 0.27770 0.28053 0.28085 Eigenvalues --- 0.33269 0.40593 0.41501 0.42874 0.45780 Eigenvalues --- 0.50895 0.63628 0.65544 0.69710 0.73618 Eigenvalues --- 1.10284 Eigenvectors required to have negative eigenvalues: R16 D25 D28 D20 D18 1 -0.75984 -0.27887 -0.26118 0.25999 0.20048 A25 R18 D27 A11 R7 1 0.16294 0.12861 -0.10726 -0.10425 0.10337 RFO step: Lambda0=8.209522545D-04 Lambda=-1.75950218D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05067656 RMS(Int)= 0.00145807 Iteration 2 RMS(Cart)= 0.00258742 RMS(Int)= 0.00012274 Iteration 3 RMS(Cart)= 0.00000992 RMS(Int)= 0.00012263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56011 0.00071 0.00000 -0.00137 -0.00139 2.55872 R2 2.73443 0.00062 0.00000 0.00304 0.00303 2.73746 R3 2.05980 0.00001 0.00000 0.00012 0.00012 2.05991 R4 2.75821 -0.00024 0.00000 0.00224 0.00222 2.76043 R5 2.05886 0.00002 0.00000 0.00015 0.00015 2.05901 R6 2.74979 -0.00282 0.00000 0.00913 0.00914 2.75893 R7 2.60128 0.00123 0.00000 -0.00537 -0.00537 2.59591 R8 2.75695 -0.00059 0.00000 0.00071 0.00073 2.75769 R9 2.59511 -0.00159 0.00000 -0.00791 -0.00791 2.58720 R10 2.55973 0.00050 0.00000 -0.00157 -0.00155 2.55817 R11 2.06046 0.00002 0.00000 -0.00008 -0.00008 2.06039 R12 2.05540 -0.00001 0.00000 0.00018 0.00018 2.05558 R13 2.04657 -0.00038 0.00000 -0.00075 -0.00075 2.04582 R14 2.04968 -0.00040 0.00000 -0.00221 -0.00221 2.04747 R15 2.04732 0.00053 0.00000 0.00161 0.00161 2.04893 R16 3.87601 -0.00410 0.00000 0.07837 0.07837 3.95438 R17 2.04928 0.00028 0.00000 -0.00168 -0.00168 2.04760 R18 2.74700 0.00228 0.00000 -0.00581 -0.00581 2.74118 R19 2.69136 0.00073 0.00000 0.00052 0.00052 2.69188 A1 2.10680 0.00017 0.00000 0.00201 0.00184 2.10865 A2 2.12077 -0.00005 0.00000 0.00011 0.00017 2.12094 A3 2.05546 -0.00012 0.00000 -0.00196 -0.00190 2.05357 A4 2.12180 -0.00070 0.00000 0.00048 0.00032 2.12212 A5 2.11694 0.00044 0.00000 0.00125 0.00133 2.11826 A6 2.04445 0.00026 0.00000 -0.00173 -0.00165 2.04280 A7 2.05386 0.00012 0.00000 -0.00206 -0.00218 2.05168 A8 2.09941 0.00290 0.00000 0.00343 0.00350 2.10291 A9 2.12379 -0.00314 0.00000 -0.00168 -0.00163 2.12217 A10 2.06008 0.00177 0.00000 0.00186 0.00162 2.06170 A11 2.13082 -0.00783 0.00000 -0.01790 -0.01799 2.11283 A12 2.08962 0.00593 0.00000 0.01379 0.01363 2.10325 A13 2.12430 -0.00125 0.00000 -0.00099 -0.00106 2.12323 A14 2.04347 0.00061 0.00000 -0.00147 -0.00144 2.04202 A15 2.11534 0.00064 0.00000 0.00249 0.00253 2.11787 A16 2.09662 -0.00010 0.00000 0.00170 0.00159 2.09821 A17 2.05953 0.00003 0.00000 -0.00189 -0.00185 2.05768 A18 2.12694 0.00007 0.00000 0.00027 0.00032 2.12726 A19 2.11358 0.00046 0.00000 0.00536 0.00493 2.11851 A20 2.13480 0.00028 0.00000 0.00887 0.00845 2.14325 A21 1.95764 -0.00010 0.00000 0.00553 0.00508 1.96271 A22 2.18017 -0.00128 0.00000 -0.01313 -0.01306 2.16711 A23 1.73971 -0.01127 0.00000 -0.03497 -0.03494 1.70476 A24 2.11342 0.00162 0.00000 0.01722 0.01724 2.13066 A25 1.35737 0.00280 0.00000 0.02221 0.02208 1.37945 A26 1.98082 -0.00004 0.00000 -0.00343 -0.00352 1.97730 A27 1.72999 0.00720 0.00000 0.00796 0.00817 1.73816 A28 2.28225 -0.00003 0.00000 0.00715 0.00715 2.28940 A29 2.13982 -0.01086 0.00000 -0.01314 -0.01314 2.12669 D1 0.04143 0.00030 0.00000 -0.01782 -0.01785 0.02358 D2 -3.09938 0.00053 0.00000 -0.02066 -0.02072 -3.12010 D3 -3.11928 -0.00007 0.00000 -0.00799 -0.00801 -3.12728 D4 0.02310 0.00016 0.00000 -0.01083 -0.01088 0.01222 D5 0.02637 -0.00049 0.00000 -0.01867 -0.01869 0.00768 D6 -3.12949 -0.00052 0.00000 -0.01270 -0.01275 3.14095 D7 -3.09680 -0.00015 0.00000 -0.02816 -0.02818 -3.12498 D8 0.03052 -0.00017 0.00000 -0.02219 -0.02224 0.00828 D9 -0.06504 0.00052 0.00000 0.04023 0.04015 -0.02489 D10 -3.08995 0.00196 0.00000 0.04327 0.04317 -3.04678 D11 3.07580 0.00030 0.00000 0.04296 0.04291 3.11871 D12 0.05089 0.00174 0.00000 0.04599 0.04593 0.09682 D13 0.02391 -0.00112 0.00000 -0.02706 -0.02704 -0.00313 D14 -3.03901 0.00046 0.00000 0.00555 0.00529 -3.03373 D15 3.04708 -0.00215 0.00000 -0.02978 -0.02973 3.01735 D16 -0.01584 -0.00057 0.00000 0.00283 0.00260 -0.01324 D17 -0.05383 0.00056 0.00000 0.01293 0.01300 -0.04083 D18 -2.75107 -0.00118 0.00000 -0.04244 -0.04250 -2.79357 D19 -3.07396 0.00182 0.00000 0.01610 0.01616 -3.05780 D20 0.51199 0.00008 0.00000 -0.03927 -0.03934 0.47264 D21 0.04176 0.00098 0.00000 -0.00794 -0.00788 0.03388 D22 -3.11391 0.00070 0.00000 -0.00582 -0.00573 -3.11965 D23 3.10660 -0.00120 0.00000 -0.04121 -0.04149 3.06510 D24 -0.04907 -0.00148 0.00000 -0.03909 -0.03935 -0.08842 D25 -0.43572 -0.00041 0.00000 0.03957 0.03953 -0.39619 D26 0.99158 -0.00474 0.00000 0.04195 0.04211 1.03369 D27 2.85725 -0.00305 0.00000 0.03406 0.03399 2.89125 D28 2.78584 0.00140 0.00000 0.07326 0.07320 2.85903 D29 -2.07004 -0.00294 0.00000 0.07565 0.07577 -1.99427 D30 -0.20437 -0.00124 0.00000 0.06776 0.06766 -0.13671 D31 -0.06802 -0.00013 0.00000 0.03140 0.03134 -0.03668 D32 3.08840 -0.00010 0.00000 0.02521 0.02518 3.11358 D33 3.08823 0.00016 0.00000 0.02923 0.02914 3.11736 D34 -0.03854 0.00018 0.00000 0.02304 0.02297 -0.01556 D35 -0.62303 -0.00166 0.00000 -0.09699 -0.09688 -0.71991 D36 1.53871 -0.00115 0.00000 -0.10399 -0.10414 1.43457 D37 -2.78571 -0.00216 0.00000 -0.10697 -0.10692 -2.89263 D38 1.79418 -0.00284 0.00000 0.04428 0.04428 1.83846 Item Value Threshold Converged? Maximum Force 0.011269 0.000450 NO RMS Force 0.002535 0.000300 NO Maximum Displacement 0.170575 0.001800 NO RMS Displacement 0.049752 0.001200 NO Predicted change in Energy=-5.198415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.788834 -1.103920 -0.428502 2 6 0 -1.635013 -1.548557 0.123183 3 6 0 -0.625793 -0.624774 0.634955 4 6 0 -0.889844 0.804982 0.502433 5 6 0 -2.136775 1.218268 -0.133121 6 6 0 -3.051367 0.314856 -0.557323 7 1 0 0.802720 -2.154128 1.112790 8 1 0 -3.546988 -1.794449 -0.798094 9 1 0 -1.419621 -2.613382 0.206474 10 6 0 0.582981 -1.094348 1.088165 11 6 0 0.058126 1.732705 0.841668 12 1 0 -2.305595 2.289959 -0.241537 13 1 0 -3.993308 0.619256 -1.008241 14 1 0 0.876644 1.544209 1.527296 15 16 0 1.829381 -0.300457 -0.712519 16 8 0 1.550754 1.104580 -0.483613 17 8 0 1.524689 -1.149441 -1.815032 18 1 0 -0.021366 2.771723 0.544695 19 1 0 1.223922 -0.523339 1.749267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354016 0.000000 3 C 2.457492 1.460756 0.000000 4 C 2.848984 2.497650 1.459962 0.000000 5 C 2.430018 2.823610 2.503959 1.459305 0.000000 6 C 1.448601 2.437510 2.861440 2.456723 1.353728 7 H 4.046946 2.699737 2.146602 3.463184 4.643919 8 H 1.090058 2.136554 3.457622 3.938125 3.392249 9 H 2.134576 1.089580 2.183648 3.471811 3.912950 10 C 3.697230 2.461097 1.373694 2.473814 3.773169 11 C 4.214849 3.761598 2.463368 1.369086 2.456104 12 H 3.433204 3.913681 3.476441 2.182429 1.090310 13 H 2.180869 3.397217 3.948146 3.456605 2.138076 14 H 4.926811 4.224353 2.785333 2.171931 3.455997 15 S 4.696182 3.776000 2.819352 3.176836 4.286329 16 O 4.869551 4.190042 2.996534 2.649257 3.705892 17 O 4.531116 3.728228 3.301860 3.875614 4.673456 18 H 4.860720 4.631020 3.451040 2.150374 2.710648 19 H 4.602387 3.445103 2.161812 2.790527 4.227395 6 7 8 9 10 6 C 0.000000 7 H 4.872283 0.000000 8 H 2.180087 4.764536 0.000000 9 H 3.438105 2.443588 2.491084 0.000000 10 C 4.231072 1.082601 4.593992 2.663693 0.000000 11 C 3.692751 3.966787 5.303440 4.634186 2.885907 12 H 2.134696 5.589788 4.305020 5.002841 4.643869 13 H 1.087768 5.932311 2.463601 4.306895 5.317309 14 H 4.613699 3.722228 6.010208 4.929805 2.690921 15 S 4.921828 2.796764 5.580742 4.092700 2.329429 16 O 4.669969 3.705029 5.872839 4.808596 2.870951 17 O 4.966516 3.178486 5.212687 3.859867 3.052606 18 H 4.053584 5.026516 5.923092 5.573946 3.950583 19 H 4.929607 1.800553 5.555750 3.706321 1.083473 11 12 13 14 15 11 C 0.000000 12 H 2.659143 0.000000 13 H 4.590866 2.495488 0.000000 14 H 1.084246 3.716391 5.567847 0.000000 15 S 3.112328 4.902051 5.902290 3.054058 0.000000 16 O 2.092569 4.041676 5.589937 2.165976 1.450572 17 O 4.185167 5.382976 5.850427 4.341298 1.424481 18 H 1.083546 2.463323 4.777138 1.810723 3.800545 19 H 2.696767 4.933096 6.010729 2.108229 2.544926 16 17 18 19 16 O 0.000000 17 O 2.618009 0.000000 18 H 2.511642 4.830541 0.000000 19 H 2.782570 3.631349 3.722791 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.524126 -1.185990 -0.242012 2 6 0 -1.425560 -1.418785 0.514506 3 6 0 -0.497377 -0.346983 0.865970 4 6 0 -0.778073 0.987483 0.344528 5 6 0 -1.959602 1.164124 -0.493539 6 6 0 -2.803457 0.138884 -0.756918 7 1 0 0.906559 -1.632859 1.857628 8 1 0 -3.223056 -1.984056 -0.492637 9 1 0 -1.196248 -2.415637 0.889856 10 6 0 0.666821 -0.626189 1.539558 11 6 0 0.107423 2.016256 0.523184 12 1 0 -2.140108 2.163507 -0.890310 13 1 0 -3.698912 0.272200 -1.359933 14 1 0 0.852685 2.048476 1.310036 15 16 0 2.078869 -0.255703 -0.275684 16 8 0 1.745923 1.145990 -0.444699 17 8 0 1.912003 -1.370801 -1.146234 18 1 0 0.036446 2.940555 -0.037802 19 1 0 1.221021 0.124739 2.089905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6686586 0.8008450 0.6797477 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6315060287 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.014269 -0.002179 -0.004536 Ang= 1.73 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) = -0.533043203234E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018534 0.000107135 -0.000130078 2 6 0.000212815 0.000076065 -0.000069365 3 6 -0.000522430 0.000369421 -0.000233742 4 6 -0.000453925 -0.000334505 0.000757365 5 6 0.000260671 -0.000107468 -0.000428885 6 6 -0.000001774 -0.000093962 -0.000028388 7 1 -0.000045156 -0.000074173 0.000053388 8 1 -0.000036723 -0.000005483 0.000046483 9 1 -0.000093604 -0.000008109 0.000200101 10 6 0.000736779 -0.000330678 -0.000286057 11 6 0.000235364 0.000340016 -0.000630429 12 1 -0.000067154 0.000014371 0.000158817 13 1 0.000063267 -0.000006275 -0.000149909 14 1 0.000191724 -0.000414577 -0.000373373 15 16 0.000637247 -0.000299791 0.000366378 16 8 -0.000178096 0.000729003 0.000309281 17 8 -0.000747963 -0.000142022 0.000110748 18 1 -0.000205162 0.000102926 0.000310363 19 1 0.000032654 0.000078107 0.000017301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757365 RMS 0.000311207 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 0.002498234 RMS 0.000402360 Search for a saddle point. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02680 0.00343 0.00689 0.01033 0.01249 Eigenvalues --- 0.01454 0.01824 0.02074 0.02258 0.02310 Eigenvalues --- 0.02370 0.02822 0.03031 0.03435 0.04311 Eigenvalues --- 0.04647 0.06485 0.07351 0.08610 0.08946 Eigenvalues --- 0.10323 0.10714 0.10938 0.11156 0.11221 Eigenvalues --- 0.11752 0.14690 0.14875 0.15033 0.16464 Eigenvalues --- 0.18965 0.25744 0.26197 0.26273 0.26632 Eigenvalues --- 0.27276 0.27372 0.27786 0.28066 0.28517 Eigenvalues --- 0.33154 0.40601 0.41797 0.42864 0.45869 Eigenvalues --- 0.50864 0.63638 0.65558 0.69760 0.73678 Eigenvalues --- 1.08842 Eigenvectors required to have negative eigenvalues: R16 D28 D20 D25 D18 1 -0.71707 -0.28788 0.28215 -0.27842 0.23058 A25 D30 D27 R18 D29 1 0.14693 -0.13679 -0.12733 0.10724 -0.10228 RFO step: Lambda0=4.473793282D-06 Lambda=-6.70644668D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01336324 RMS(Int)= 0.00009372 Iteration 2 RMS(Cart)= 0.00011889 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55872 0.00006 0.00000 0.00039 0.00039 2.55911 R2 2.73746 -0.00011 0.00000 -0.00027 -0.00027 2.73718 R3 2.05991 0.00001 0.00000 0.00003 0.00003 2.05994 R4 2.76043 -0.00011 0.00000 -0.00066 -0.00066 2.75977 R5 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R6 2.75893 -0.00009 0.00000 -0.00045 -0.00045 2.75848 R7 2.59591 0.00068 0.00000 0.00160 0.00160 2.59750 R8 2.75769 -0.00003 0.00000 -0.00126 -0.00126 2.75643 R9 2.58720 0.00019 0.00000 0.00095 0.00095 2.58815 R10 2.55817 0.00002 0.00000 0.00035 0.00035 2.55852 R11 2.06039 0.00001 0.00000 -0.00005 -0.00005 2.06034 R12 2.05558 0.00001 0.00000 -0.00001 -0.00001 2.05557 R13 2.04582 0.00006 0.00000 -0.00030 -0.00030 2.04552 R14 2.04747 0.00007 0.00000 -0.00009 -0.00009 2.04738 R15 2.04893 -0.00002 0.00000 0.00068 0.00068 2.04960 R16 3.95438 -0.00079 0.00000 -0.00636 -0.00636 3.94803 R17 2.04760 0.00003 0.00000 -0.00067 -0.00067 2.04694 R18 2.74118 0.00033 0.00000 0.00300 0.00300 2.74418 R19 2.69188 0.00016 0.00000 0.00122 0.00122 2.69309 A1 2.10865 -0.00002 0.00000 0.00028 0.00028 2.10892 A2 2.12094 0.00001 0.00000 -0.00019 -0.00019 2.12074 A3 2.05357 0.00001 0.00000 -0.00009 -0.00009 2.05348 A4 2.12212 0.00004 0.00000 -0.00039 -0.00039 2.12173 A5 2.11826 -0.00002 0.00000 0.00018 0.00018 2.11844 A6 2.04280 -0.00002 0.00000 0.00022 0.00021 2.04302 A7 2.05168 -0.00001 0.00000 -0.00021 -0.00021 2.05147 A8 2.10291 -0.00016 0.00000 0.00084 0.00084 2.10375 A9 2.12217 0.00016 0.00000 -0.00079 -0.00079 2.12138 A10 2.06170 0.00000 0.00000 0.00109 0.00108 2.06278 A11 2.11283 -0.00013 0.00000 -0.00532 -0.00532 2.10751 A12 2.10325 0.00010 0.00000 0.00412 0.00412 2.10737 A13 2.12323 0.00003 0.00000 -0.00073 -0.00074 2.12250 A14 2.04202 -0.00003 0.00000 0.00012 0.00012 2.04214 A15 2.11787 0.00000 0.00000 0.00061 0.00061 2.11848 A16 2.09821 -0.00003 0.00000 0.00004 0.00004 2.09826 A17 2.05768 0.00001 0.00000 -0.00003 -0.00003 2.05765 A18 2.12726 0.00002 0.00000 -0.00001 -0.00001 2.12725 A19 2.11851 -0.00003 0.00000 -0.00010 -0.00010 2.11841 A20 2.14325 -0.00003 0.00000 0.00036 0.00036 2.14361 A21 1.96271 0.00005 0.00000 0.00134 0.00134 1.96405 A22 2.16711 -0.00018 0.00000 -0.00685 -0.00685 2.16026 A23 1.70476 -0.00113 0.00000 -0.00210 -0.00210 1.70266 A24 2.13066 0.00010 0.00000 0.00454 0.00454 2.13519 A25 1.37945 -0.00008 0.00000 0.00101 0.00100 1.38045 A26 1.97730 0.00013 0.00000 0.00237 0.00237 1.97967 A27 1.73816 0.00094 0.00000 -0.00024 -0.00024 1.73792 A28 2.28940 -0.00046 0.00000 -0.00291 -0.00291 2.28649 A29 2.12669 -0.00250 0.00000 -0.00081 -0.00081 2.12588 D1 0.02358 -0.00002 0.00000 -0.00101 -0.00101 0.02257 D2 -3.12010 0.00000 0.00000 0.00159 0.00159 -3.11851 D3 -3.12728 -0.00004 0.00000 -0.00169 -0.00169 -3.12897 D4 0.01222 -0.00001 0.00000 0.00091 0.00091 0.01313 D5 0.00768 -0.00010 0.00000 -0.00140 -0.00140 0.00628 D6 3.14095 -0.00009 0.00000 -0.00133 -0.00133 3.13961 D7 -3.12498 -0.00008 0.00000 -0.00075 -0.00075 -3.12573 D8 0.00828 -0.00008 0.00000 -0.00068 -0.00068 0.00760 D9 -0.02489 0.00017 0.00000 0.00285 0.00285 -0.02204 D10 -3.04678 0.00026 0.00000 0.00434 0.00434 -3.04244 D11 3.11871 0.00015 0.00000 0.00035 0.00035 3.11906 D12 0.09682 0.00024 0.00000 0.00184 0.00184 0.09866 D13 -0.00313 -0.00021 0.00000 -0.00235 -0.00235 -0.00549 D14 -3.03373 0.00011 0.00000 -0.00144 -0.00144 -3.03517 D15 3.01735 -0.00032 0.00000 -0.00374 -0.00374 3.01361 D16 -0.01324 -0.00001 0.00000 -0.00283 -0.00283 -0.01607 D17 -0.04083 -0.00012 0.00000 -0.00581 -0.00581 -0.04664 D18 -2.79357 -0.00008 0.00000 -0.01122 -0.01122 -2.80479 D19 -3.05780 -0.00001 0.00000 -0.00431 -0.00431 -3.06210 D20 0.47264 0.00003 0.00000 -0.00971 -0.00972 0.46293 D21 0.03388 0.00010 0.00000 0.00007 0.00007 0.03395 D22 -3.11965 0.00008 0.00000 -0.00028 -0.00028 -3.11993 D23 3.06510 -0.00022 0.00000 -0.00146 -0.00146 3.06364 D24 -0.08842 -0.00024 0.00000 -0.00181 -0.00181 -0.09023 D25 -0.39619 0.00023 0.00000 0.01190 0.01189 -0.38430 D26 1.03369 -0.00063 0.00000 0.01144 0.01144 1.04513 D27 2.89125 -0.00023 0.00000 0.01116 0.01116 2.90241 D28 2.85903 0.00056 0.00000 0.01304 0.01304 2.87207 D29 -1.99427 -0.00030 0.00000 0.01258 0.01259 -1.98168 D30 -0.13671 0.00009 0.00000 0.01231 0.01231 -0.12440 D31 -0.03668 0.00005 0.00000 0.00186 0.00186 -0.03482 D32 3.11358 0.00005 0.00000 0.00178 0.00178 3.11537 D33 3.11736 0.00007 0.00000 0.00223 0.00223 3.11959 D34 -0.01556 0.00007 0.00000 0.00215 0.00215 -0.01341 D35 -0.71991 -0.00024 0.00000 -0.00237 -0.00237 -0.72228 D36 1.43457 -0.00026 0.00000 -0.00901 -0.00901 1.42556 D37 -2.89263 -0.00026 0.00000 -0.00645 -0.00645 -2.89909 D38 1.83846 -0.00149 0.00000 -0.02544 -0.02544 1.81302 Item Value Threshold Converged? Maximum Force 0.002498 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.083874 0.001800 NO RMS Displacement 0.013322 0.001200 NO Predicted change in Energy=-3.136445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783185 -1.105283 -0.431458 2 6 0 -1.631965 -1.548863 0.126975 3 6 0 -0.624965 -0.623787 0.639781 4 6 0 -0.889838 0.805279 0.504084 5 6 0 -2.133075 1.217720 -0.137698 6 6 0 -3.045034 0.313001 -0.565352 7 1 0 0.804316 -2.150312 1.126842 8 1 0 -3.539367 -1.796737 -0.803405 9 1 0 -1.416443 -2.613463 0.212801 10 6 0 0.584656 -1.090843 1.095885 11 6 0 0.060735 1.729420 0.847805 12 1 0 -2.301699 2.289260 -0.247647 13 1 0 -3.984245 0.616152 -1.022748 14 1 0 0.879531 1.527152 1.529734 15 16 0 1.818153 -0.297234 -0.725552 16 8 0 1.542887 1.108552 -0.487309 17 8 0 1.480305 -1.143635 -1.821200 18 1 0 -0.014216 2.771523 0.561955 19 1 0 1.228164 -0.514160 1.749451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354223 0.000000 3 C 2.457093 1.460406 0.000000 4 C 2.847850 2.496988 1.459727 0.000000 5 C 2.430078 2.824030 2.504000 1.458639 0.000000 6 C 1.448456 2.437750 2.861233 2.455789 1.353910 7 H 4.048524 2.701284 2.147173 3.463164 4.644455 8 H 1.090075 2.136640 3.457215 3.937006 3.392311 9 H 2.134867 1.089581 2.183474 3.471305 3.913358 10 C 3.698018 2.462108 1.374538 2.473791 3.773228 11 C 4.214254 3.759251 2.459886 1.369587 2.458832 12 H 3.433444 3.914087 3.476321 2.181891 1.090285 13 H 2.180713 3.397408 3.947938 3.455769 2.138230 14 H 4.918483 4.211557 2.771654 2.168807 3.457148 15 S 4.680999 3.767850 2.817729 3.171870 4.272337 16 O 4.859947 4.185557 2.995149 2.644426 3.694163 17 O 4.484440 3.694025 3.280066 3.850038 4.633216 18 H 4.866589 4.633795 3.450682 2.153179 2.719077 19 H 4.603989 3.447227 2.162746 2.788869 4.225951 6 7 8 9 10 6 C 0.000000 7 H 4.873287 0.000000 8 H 2.179915 4.766388 0.000000 9 H 3.438317 2.445762 2.491289 0.000000 10 C 4.231447 1.082443 4.594905 2.665072 0.000000 11 C 3.694463 3.960188 5.302925 4.630974 2.879222 12 H 2.135200 5.589843 4.305352 5.003237 4.643406 13 H 1.087763 5.933328 2.463344 4.307041 5.317640 14 H 4.611481 3.700232 6.001536 4.914316 2.670033 15 S 4.903942 2.809471 5.563955 4.087546 2.338581 16 O 4.657039 3.710952 5.862587 4.806369 2.874378 17 O 4.917076 3.187681 5.163289 3.832584 3.051943 18 H 4.062143 5.021310 5.929578 5.575502 3.944820 19 H 4.929780 1.801189 5.558006 3.709759 1.083427 11 12 13 14 15 11 C 0.000000 12 H 2.663556 0.000000 13 H 4.593495 2.496204 0.000000 14 H 1.084604 3.722918 5.567890 0.000000 15 S 3.109871 4.887896 5.881362 3.048887 0.000000 16 O 2.089206 4.028939 5.574795 2.164193 1.452159 17 O 4.170517 5.344567 5.796178 4.326984 1.425124 18 H 1.083193 2.473987 4.787279 1.812137 3.799016 19 H 2.685052 4.930263 6.010982 2.082492 2.553583 16 17 18 19 16 O 0.000000 17 O 2.618306 0.000000 18 H 2.508186 4.820942 0.000000 19 H 2.781248 3.634469 3.708014 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518294 -1.179151 -0.236681 2 6 0 -1.424153 -1.410569 0.527009 3 6 0 -0.494208 -0.339595 0.874862 4 6 0 -0.770014 0.992334 0.345054 5 6 0 -1.946287 1.167985 -0.499432 6 6 0 -2.791080 0.142977 -0.761645 7 1 0 0.904170 -1.621826 1.880233 8 1 0 -3.218056 -1.976883 -0.486122 9 1 0 -1.198986 -2.405920 0.908799 10 6 0 0.669209 -0.617442 1.552076 11 6 0 0.121644 2.016161 0.525319 12 1 0 -2.122417 2.165936 -0.901667 13 1 0 -3.682434 0.274627 -1.371059 14 1 0 0.867752 2.034382 1.312311 15 16 0 2.072513 -0.265988 -0.285362 16 8 0 1.747449 1.139597 -0.450987 17 8 0 1.867762 -1.381147 -1.148772 18 1 0 0.057717 2.944531 -0.029073 19 1 0 1.229446 0.137157 2.091084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6614643 0.8060572 0.6850269 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8746214596 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001769 -0.001238 0.002291 Ang= 0.36 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) = -0.535641598071E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156096 -0.000070807 -0.000106343 2 6 -0.000029019 -0.000031856 -0.000143098 3 6 0.000524225 -0.000342055 0.000056731 4 6 0.000162484 0.000245452 0.001006736 5 6 0.000016015 -0.000036358 -0.000261679 6 6 0.000016900 0.000103146 0.000033350 7 1 0.000041284 0.000059725 -0.000062686 8 1 -0.000032821 -0.000010348 0.000057433 9 1 -0.000137623 0.000000461 0.000235128 10 6 -0.000204880 0.000010152 -0.000971598 11 6 -0.000213027 0.000003843 -0.000675004 12 1 -0.000054802 0.000004787 0.000093366 13 1 0.000067361 0.000004883 -0.000138872 14 1 0.000200195 0.000103927 -0.000117017 15 16 -0.000274709 0.000199840 0.000772329 16 8 0.000360798 -0.000369547 -0.000116369 17 8 -0.000324906 0.000208431 0.000310200 18 1 -0.000277687 -0.000025192 0.000098014 19 1 0.000004116 -0.000058485 -0.000070620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006736 RMS 0.000285580 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 0.003353597 RMS 0.000536077 Search for a saddle point. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02532 0.00363 0.00716 0.01034 0.01242 Eigenvalues --- 0.01721 0.01946 0.02254 0.02279 0.02413 Eigenvalues --- 0.02523 0.02873 0.03029 0.03417 0.04149 Eigenvalues --- 0.04452 0.06488 0.07243 0.08429 0.08828 Eigenvalues --- 0.10324 0.10716 0.10938 0.11155 0.11221 Eigenvalues --- 0.11563 0.14676 0.14875 0.15035 0.16467 Eigenvalues --- 0.19052 0.25818 0.26216 0.26272 0.26636 Eigenvalues --- 0.27336 0.27398 0.27789 0.28066 0.29053 Eigenvalues --- 0.32967 0.40599 0.42024 0.42832 0.45943 Eigenvalues --- 0.50761 0.63638 0.65549 0.69723 0.73486 Eigenvalues --- 1.07176 Eigenvectors required to have negative eigenvalues: R16 D28 D20 D25 D18 1 -0.72417 -0.26806 0.24545 -0.23515 0.20638 D11 D30 A25 D9 R18 1 -0.13811 -0.13371 0.13237 -0.12232 0.11250 RFO step: Lambda0=9.796055094D-07 Lambda=-5.53185110D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00783174 RMS(Int)= 0.00005391 Iteration 2 RMS(Cart)= 0.00010648 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55911 -0.00012 0.00000 -0.00008 -0.00008 2.55903 R2 2.73718 0.00002 0.00000 -0.00008 -0.00008 2.73710 R3 2.05994 0.00001 0.00000 0.00011 0.00011 2.06005 R4 2.75977 0.00006 0.00000 -0.00009 -0.00009 2.75967 R5 2.05901 -0.00001 0.00000 0.00002 0.00002 2.05903 R6 2.75848 0.00038 0.00000 0.00034 0.00034 2.75882 R7 2.59750 -0.00051 0.00000 0.00009 0.00009 2.59759 R8 2.75643 0.00011 0.00000 0.00059 0.00059 2.75702 R9 2.58815 -0.00022 0.00000 -0.00069 -0.00069 2.58746 R10 2.55852 -0.00007 0.00000 -0.00021 -0.00021 2.55831 R11 2.06034 0.00000 0.00000 0.00007 0.00007 2.06041 R12 2.05557 0.00000 0.00000 0.00004 0.00004 2.05561 R13 2.04552 -0.00005 0.00000 0.00039 0.00039 2.04591 R14 2.04738 -0.00007 0.00000 0.00035 0.00035 2.04774 R15 2.04960 0.00006 0.00000 0.00038 0.00038 2.04998 R16 3.94803 -0.00080 0.00000 -0.00849 -0.00849 3.93954 R17 2.04694 -0.00003 0.00000 -0.00022 -0.00022 2.04672 R18 2.74418 -0.00069 0.00000 0.00043 0.00043 2.74461 R19 2.69309 -0.00029 0.00000 0.00140 0.00140 2.69449 A1 2.10892 0.00000 0.00000 -0.00002 -0.00003 2.10889 A2 2.12074 -0.00001 0.00000 -0.00017 -0.00017 2.12057 A3 2.05348 0.00001 0.00000 0.00020 0.00020 2.05368 A4 2.12173 0.00004 0.00000 0.00020 0.00020 2.12193 A5 2.11844 -0.00004 0.00000 -0.00038 -0.00038 2.11806 A6 2.04302 0.00000 0.00000 0.00017 0.00017 2.04319 A7 2.05147 0.00003 0.00000 0.00025 0.00024 2.05171 A8 2.10375 -0.00031 0.00000 -0.00068 -0.00070 2.10306 A9 2.12138 0.00025 0.00000 -0.00048 -0.00049 2.12089 A10 2.06278 -0.00022 0.00000 -0.00067 -0.00069 2.06209 A11 2.10751 0.00052 0.00000 0.00137 0.00134 2.10886 A12 2.10737 -0.00034 0.00000 -0.00197 -0.00200 2.10537 A13 2.12250 0.00012 0.00000 0.00050 0.00050 2.12300 A14 2.04214 -0.00005 0.00000 -0.00020 -0.00020 2.04194 A15 2.11848 -0.00007 0.00000 -0.00030 -0.00030 2.11818 A16 2.09826 0.00003 0.00000 -0.00006 -0.00006 2.09819 A17 2.05765 -0.00001 0.00000 0.00016 0.00016 2.05781 A18 2.12725 -0.00002 0.00000 -0.00011 -0.00011 2.12714 A19 2.11841 0.00002 0.00000 -0.00136 -0.00139 2.11702 A20 2.14361 0.00006 0.00000 -0.00066 -0.00069 2.14292 A21 1.96405 -0.00004 0.00000 -0.00227 -0.00229 1.96176 A22 2.16026 0.00035 0.00000 0.00038 0.00038 2.16064 A23 1.70266 -0.00131 0.00000 -0.00106 -0.00106 1.70160 A24 2.13519 -0.00029 0.00000 0.00028 0.00028 2.13548 A25 1.38045 -0.00037 0.00000 0.00165 0.00165 1.38210 A26 1.97967 -0.00001 0.00000 -0.00121 -0.00121 1.97845 A27 1.73792 0.00151 0.00000 0.00352 0.00352 1.74145 A28 2.28649 -0.00045 0.00000 -0.00859 -0.00859 2.27790 A29 2.12588 -0.00335 0.00000 -0.00453 -0.00453 2.12135 D1 0.02257 0.00002 0.00000 -0.00378 -0.00378 0.01879 D2 -3.11851 0.00009 0.00000 -0.00123 -0.00123 -3.11974 D3 -3.12897 -0.00005 0.00000 -0.00273 -0.00273 -3.13171 D4 0.01313 0.00002 0.00000 -0.00018 -0.00018 0.01295 D5 0.00628 -0.00015 0.00000 -0.00332 -0.00332 0.00296 D6 3.13961 -0.00014 0.00000 -0.00402 -0.00402 3.13560 D7 -3.12573 -0.00008 0.00000 -0.00432 -0.00432 -3.13006 D8 0.00760 -0.00007 0.00000 -0.00502 -0.00502 0.00258 D9 -0.02204 0.00024 0.00000 0.00851 0.00851 -0.01353 D10 -3.04244 0.00053 0.00000 0.01688 0.01688 -3.02556 D11 3.11906 0.00016 0.00000 0.00607 0.00607 3.12513 D12 0.09866 0.00046 0.00000 0.01444 0.01444 0.11310 D13 -0.00549 -0.00036 0.00000 -0.00639 -0.00639 -0.01188 D14 -3.03517 0.00005 0.00000 0.00660 0.00661 -3.02856 D15 3.01361 -0.00069 0.00000 -0.01486 -0.01486 2.99875 D16 -0.01607 -0.00028 0.00000 -0.00187 -0.00186 -0.01793 D17 -0.04664 -0.00009 0.00000 -0.00944 -0.00944 -0.05607 D18 -2.80479 -0.00020 0.00000 0.00489 0.00489 -2.79990 D19 -3.06210 0.00023 0.00000 -0.00079 -0.00079 -3.06289 D20 0.46293 0.00012 0.00000 0.01354 0.01354 0.47647 D21 0.03395 0.00025 0.00000 -0.00030 -0.00030 0.03365 D22 -3.11993 0.00016 0.00000 -0.00008 -0.00009 -3.12001 D23 3.06364 -0.00011 0.00000 -0.01306 -0.01305 3.05059 D24 -0.09023 -0.00019 0.00000 -0.01285 -0.01284 -0.10307 D25 -0.38430 -0.00021 0.00000 -0.00068 -0.00068 -0.38498 D26 1.04513 -0.00151 0.00000 0.00061 0.00061 1.04575 D27 2.90241 -0.00067 0.00000 0.00428 0.00428 2.90669 D28 2.87207 0.00020 0.00000 0.01255 0.01255 2.88462 D29 -1.98168 -0.00110 0.00000 0.01385 0.01385 -1.96784 D30 -0.12440 -0.00026 0.00000 0.01752 0.01752 -0.10689 D31 -0.03482 0.00000 0.00000 0.00528 0.00528 -0.02954 D32 3.11537 -0.00001 0.00000 0.00601 0.00601 3.12137 D33 3.11959 0.00009 0.00000 0.00506 0.00506 3.12465 D34 -0.01341 0.00008 0.00000 0.00578 0.00579 -0.00762 D35 -0.72228 -0.00054 0.00000 -0.01909 -0.01909 -0.74137 D36 1.42556 -0.00001 0.00000 -0.01850 -0.01850 1.40706 D37 -2.89909 -0.00027 0.00000 -0.02005 -0.02005 -2.91913 D38 1.81302 -0.00075 0.00000 0.01844 0.01844 1.83146 Item Value Threshold Converged? Maximum Force 0.003354 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.028506 0.001800 NO RMS Displacement 0.007809 0.001200 NO Predicted change in Energy=-2.727788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781167 -1.104698 -0.432763 2 6 0 -1.633103 -1.548614 0.131761 3 6 0 -0.625718 -0.624016 0.644531 4 6 0 -0.891221 0.805415 0.512009 5 6 0 -2.132379 1.217910 -0.134454 6 6 0 -3.041215 0.313624 -0.569265 7 1 0 0.806723 -2.151277 1.117115 8 1 0 -3.536394 -1.796104 -0.806896 9 1 0 -1.419695 -2.613409 0.220499 10 6 0 0.588412 -1.091253 1.088442 11 6 0 0.061043 1.730092 0.848078 12 1 0 -2.301921 2.289581 -0.242045 13 1 0 -3.976170 0.617248 -1.035038 14 1 0 0.885517 1.528936 1.523784 15 16 0 1.812723 -0.295719 -0.717551 16 8 0 1.527802 1.111419 -0.497988 17 8 0 1.477754 -1.149232 -1.809520 18 1 0 -0.018832 2.772902 0.566610 19 1 0 1.232552 -0.519061 1.745635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354179 0.000000 3 C 2.457148 1.460356 0.000000 4 C 2.848337 2.497285 1.459907 0.000000 5 C 2.429902 2.823793 2.503905 1.458952 0.000000 6 C 1.448411 2.437652 2.861310 2.456316 1.353801 7 H 4.046036 2.699422 2.146566 3.462830 4.642862 8 H 1.090131 2.136550 3.457234 3.937557 3.392303 9 H 2.134611 1.089589 2.183549 3.471688 3.913173 10 C 3.697068 2.461615 1.374583 2.473649 3.772322 11 C 4.213638 3.759409 2.460670 1.369225 2.457396 12 H 3.433246 3.913923 3.476309 2.182068 1.090320 13 H 2.180794 3.397402 3.948065 3.456251 2.138086 14 H 4.920232 4.213371 2.773468 2.168864 3.457483 15 S 4.673261 3.763614 2.812301 3.167905 4.265548 16 O 4.845889 4.178957 2.992446 2.639205 3.679731 17 O 4.476142 3.688565 3.274570 3.849959 4.630579 18 H 4.864671 4.633623 3.451584 2.152916 2.715984 19 H 4.604164 3.446236 2.162547 2.790426 4.227832 6 7 8 9 10 6 C 0.000000 7 H 4.870959 0.000000 8 H 2.180052 4.763468 0.000000 9 H 3.438107 2.444264 2.490771 0.000000 10 C 4.230351 1.082650 4.593816 2.665104 0.000000 11 C 3.693135 3.961495 5.302315 4.631678 2.880257 12 H 2.134955 5.588578 4.305323 5.003157 4.642657 13 H 1.087783 5.930646 2.463680 4.306864 5.316348 14 H 4.612707 3.703452 6.003437 4.916460 2.672674 15 S 4.894282 2.796628 5.556274 4.086582 2.322374 16 O 4.638693 3.711293 5.847666 4.803989 2.872452 17 O 4.909100 3.165370 5.154161 3.828838 3.031910 18 H 4.058701 5.023160 5.927527 5.576249 3.946232 19 H 4.931248 1.800137 5.557796 3.707661 1.083615 11 12 13 14 15 11 C 0.000000 12 H 2.661765 0.000000 13 H 4.591692 2.495725 0.000000 14 H 1.084804 3.722431 5.569088 0.000000 15 S 3.102174 4.882640 5.869036 3.035236 0.000000 16 O 2.084713 4.015016 5.552147 2.162038 1.452386 17 O 4.166581 5.344937 5.784942 4.316740 1.425863 18 H 1.083077 2.469821 4.782535 1.811486 3.797380 19 H 2.690117 4.932731 6.012830 2.089006 2.540426 16 17 18 19 16 O 0.000000 17 O 2.614032 0.000000 18 H 2.507184 4.823784 0.000000 19 H 2.789172 3.618890 3.713904 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513832 -1.179691 -0.240314 2 6 0 -1.422315 -1.412240 0.526701 3 6 0 -0.491997 -0.342536 0.877244 4 6 0 -0.770102 0.992282 0.355471 5 6 0 -1.945048 1.169355 -0.491102 6 6 0 -2.785881 0.143631 -0.762523 7 1 0 0.913001 -1.631952 1.862704 8 1 0 -3.212387 -1.977321 -0.493676 9 1 0 -1.198570 -2.408387 0.907274 10 6 0 0.678222 -0.625333 1.540638 11 6 0 0.123793 2.014520 0.530851 12 1 0 -2.123347 2.169339 -0.887383 13 1 0 -3.673027 0.275558 -1.378022 14 1 0 0.877233 2.030025 1.311165 15 16 0 2.068089 -0.261284 -0.283961 16 8 0 1.734468 1.140837 -0.463350 17 8 0 1.865300 -1.379247 -1.145425 18 1 0 0.053317 2.946410 -0.016572 19 1 0 1.239180 0.124211 2.086286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6627529 0.8092180 0.6868907 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0735437625 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001191 -0.000592 -0.000344 Ang= -0.16 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) = -0.538199790111E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127612 0.000191405 -0.000168905 2 6 0.000287668 0.000072610 0.000077434 3 6 -0.000687750 0.000604504 -0.000919134 4 6 -0.000659964 -0.000962904 0.000011597 5 6 0.000148310 0.000033496 0.000309360 6 6 -0.000092156 -0.000242716 -0.000038178 7 1 0.000088325 -0.000063209 -0.000156597 8 1 -0.000030271 0.000008779 0.000042117 9 1 -0.000103002 -0.000004252 0.000242518 10 6 0.000937358 -0.000078230 -0.000050877 11 6 0.000893720 0.000286676 -0.000345152 12 1 -0.000005464 0.000008407 0.000010586 13 1 0.000022768 -0.000008939 -0.000054762 14 1 0.000001325 0.000171424 0.000104798 15 16 -0.000114819 -0.000839707 -0.000232100 16 8 -0.000024808 0.000920425 0.000939860 17 8 -0.000260033 -0.000113903 0.000122052 18 1 -0.000184061 0.000038554 -0.000161400 19 1 -0.000089533 -0.000022420 0.000266783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962904 RMS 0.000379040 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 0.001703601 RMS 0.000362180 Search for a saddle point. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03636 0.00581 0.00806 0.00949 0.01108 Eigenvalues --- 0.01625 0.01763 0.02229 0.02259 0.02357 Eigenvalues --- 0.02791 0.02964 0.03121 0.03467 0.03676 Eigenvalues --- 0.04478 0.06485 0.06942 0.08222 0.08777 Eigenvalues --- 0.10323 0.10712 0.10937 0.11147 0.11221 Eigenvalues --- 0.11349 0.14643 0.14876 0.15039 0.16467 Eigenvalues --- 0.19037 0.25841 0.26217 0.26270 0.26640 Eigenvalues --- 0.27339 0.27438 0.27783 0.28067 0.29447 Eigenvalues --- 0.33099 0.40604 0.42269 0.42836 0.45990 Eigenvalues --- 0.50643 0.63639 0.65538 0.69580 0.72986 Eigenvalues --- 1.04020 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 R18 1 -0.74655 0.34384 0.26680 -0.17588 0.14775 A28 R7 D28 D17 D36 1 -0.14245 0.11563 -0.11072 -0.10544 -0.10205 RFO step: Lambda0=5.289005230D-05 Lambda=-5.87602183D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00855712 RMS(Int)= 0.00007473 Iteration 2 RMS(Cart)= 0.00019186 RMS(Int)= 0.00001029 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55903 0.00018 0.00000 -0.00028 -0.00028 2.55875 R2 2.73710 -0.00015 0.00000 0.00043 0.00043 2.73753 R3 2.06005 0.00000 0.00000 -0.00001 -0.00001 2.06004 R4 2.75967 -0.00018 0.00000 0.00037 0.00037 2.76005 R5 2.05903 0.00000 0.00000 0.00009 0.00009 2.05912 R6 2.75882 -0.00055 0.00000 0.00104 0.00104 2.75986 R7 2.59759 0.00090 0.00000 -0.00069 -0.00069 2.59689 R8 2.75702 -0.00016 0.00000 0.00117 0.00117 2.75819 R9 2.58746 0.00063 0.00000 -0.00174 -0.00174 2.58572 R10 2.55831 0.00016 0.00000 -0.00039 -0.00039 2.55792 R11 2.06041 0.00001 0.00000 0.00003 0.00003 2.06044 R12 2.05561 0.00000 0.00000 0.00008 0.00008 2.05570 R13 2.04591 0.00008 0.00000 0.00019 0.00019 2.04610 R14 2.04774 0.00010 0.00000 0.00023 0.00023 2.04797 R15 2.04998 0.00003 0.00000 -0.00039 -0.00039 2.04959 R16 3.93954 -0.00081 0.00000 0.03834 0.03834 3.97788 R17 2.04672 0.00009 0.00000 0.00011 0.00011 2.04683 R18 2.74461 0.00087 0.00000 -0.00164 -0.00164 2.74297 R19 2.69449 0.00004 0.00000 -0.00010 -0.00010 2.69439 A1 2.10889 -0.00005 0.00000 -0.00012 -0.00012 2.10877 A2 2.12057 0.00004 0.00000 0.00020 0.00020 2.12078 A3 2.05368 0.00001 0.00000 -0.00008 -0.00008 2.05361 A4 2.12193 -0.00003 0.00000 0.00029 0.00029 2.12222 A5 2.11806 0.00003 0.00000 -0.00008 -0.00008 2.11798 A6 2.04319 0.00000 0.00000 -0.00021 -0.00021 2.04298 A7 2.05171 0.00007 0.00000 0.00009 0.00008 2.05179 A8 2.10306 0.00015 0.00000 -0.00050 -0.00050 2.10256 A9 2.12089 -0.00022 0.00000 0.00073 0.00073 2.12162 A10 2.06209 0.00013 0.00000 -0.00073 -0.00074 2.06136 A11 2.10886 -0.00051 0.00000 0.00292 0.00292 2.11177 A12 2.10537 0.00036 0.00000 -0.00146 -0.00147 2.10390 A13 2.12300 -0.00005 0.00000 0.00040 0.00040 2.12340 A14 2.04194 0.00003 0.00000 -0.00035 -0.00035 2.04159 A15 2.11818 0.00003 0.00000 -0.00005 -0.00005 2.11813 A16 2.09819 -0.00006 0.00000 0.00013 0.00013 2.09832 A17 2.05781 0.00002 0.00000 -0.00023 -0.00022 2.05759 A18 2.12714 0.00004 0.00000 0.00009 0.00010 2.12724 A19 2.11702 0.00004 0.00000 0.00051 0.00051 2.11754 A20 2.14292 -0.00008 0.00000 -0.00060 -0.00060 2.14232 A21 1.96176 0.00001 0.00000 0.00011 0.00011 1.96187 A22 2.16064 0.00002 0.00000 0.00322 0.00318 2.16382 A23 1.70160 -0.00126 0.00000 0.00102 0.00103 1.70263 A24 2.13548 0.00000 0.00000 -0.00128 -0.00130 2.13418 A25 1.38210 0.00015 0.00000 -0.01987 -0.01985 1.36225 A26 1.97845 0.00002 0.00000 -0.00064 -0.00063 1.97783 A27 1.74145 0.00096 0.00000 0.00945 0.00945 1.75089 A28 2.27790 0.00006 0.00000 -0.00014 -0.00014 2.27776 A29 2.12135 -0.00170 0.00000 -0.00039 -0.00039 2.12096 D1 0.01879 0.00001 0.00000 -0.00010 -0.00010 0.01869 D2 -3.11974 -0.00006 0.00000 -0.00005 -0.00005 -3.11979 D3 -3.13171 0.00001 0.00000 0.00009 0.00009 -3.13162 D4 0.01295 -0.00005 0.00000 0.00014 0.00014 0.01308 D5 0.00296 -0.00006 0.00000 0.00230 0.00231 0.00527 D6 3.13560 -0.00005 0.00000 0.00233 0.00233 3.13793 D7 -3.13006 -0.00007 0.00000 0.00212 0.00212 -3.12794 D8 0.00258 -0.00006 0.00000 0.00215 0.00215 0.00472 D9 -0.01353 0.00010 0.00000 -0.00431 -0.00431 -0.01784 D10 -3.02556 0.00013 0.00000 -0.00713 -0.00713 -3.03269 D11 3.12513 0.00017 0.00000 -0.00436 -0.00436 3.12077 D12 0.11310 0.00020 0.00000 -0.00717 -0.00717 0.10592 D13 -0.01188 -0.00016 0.00000 0.00648 0.00648 -0.00540 D14 -3.02856 0.00001 0.00000 -0.00002 -0.00003 -3.02859 D15 2.99875 -0.00016 0.00000 0.00923 0.00923 3.00798 D16 -0.01793 0.00001 0.00000 0.00273 0.00272 -0.01521 D17 -0.05607 0.00014 0.00000 -0.00123 -0.00123 -0.05730 D18 -2.79990 0.00022 0.00000 -0.00132 -0.00132 -2.80122 D19 -3.06289 0.00016 0.00000 -0.00411 -0.00411 -3.06700 D20 0.47647 0.00023 0.00000 -0.00419 -0.00420 0.47227 D21 0.03365 0.00011 0.00000 -0.00458 -0.00458 0.02907 D22 -3.12001 0.00011 0.00000 -0.00421 -0.00421 -3.12422 D23 3.05059 -0.00012 0.00000 0.00224 0.00223 3.05282 D24 -0.10307 -0.00013 0.00000 0.00260 0.00260 -0.10048 D25 -0.38498 -0.00014 0.00000 0.01311 0.01312 -0.37186 D26 1.04575 -0.00079 0.00000 -0.01001 -0.01002 1.03573 D27 2.90669 -0.00050 0.00000 0.00189 0.00188 2.90858 D28 2.88462 0.00005 0.00000 0.00638 0.00639 2.89101 D29 -1.96784 -0.00060 0.00000 -0.01674 -0.01675 -1.98459 D30 -0.10689 -0.00031 0.00000 -0.00484 -0.00485 -0.11174 D31 -0.02954 0.00000 0.00000 0.00013 0.00013 -0.02941 D32 3.12137 0.00000 0.00000 0.00011 0.00011 3.12148 D33 3.12465 0.00001 0.00000 -0.00024 -0.00025 3.12440 D34 -0.00762 0.00000 0.00000 -0.00027 -0.00027 -0.00790 D35 -0.74137 0.00009 0.00000 0.02701 0.02699 -0.71438 D36 1.40706 0.00029 0.00000 0.02950 0.02956 1.43662 D37 -2.91913 0.00020 0.00000 0.02540 0.02536 -2.89377 D38 1.83146 -0.00063 0.00000 -0.02359 -0.02359 1.80787 Item Value Threshold Converged? Maximum Force 0.001704 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.046475 0.001800 NO RMS Displacement 0.008542 0.001200 NO Predicted change in Energy=-3.034586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779779 -1.105091 -0.435015 2 6 0 -1.630745 -1.548104 0.127891 3 6 0 -0.624969 -0.623019 0.643495 4 6 0 -0.890795 0.806880 0.510606 5 6 0 -2.135113 1.218166 -0.131941 6 6 0 -3.042974 0.313314 -0.566967 7 1 0 0.803718 -2.150868 1.125707 8 1 0 -3.533678 -1.796870 -0.811114 9 1 0 -1.414981 -2.612748 0.213261 10 6 0 0.586464 -1.090635 1.093205 11 6 0 0.057087 1.734165 0.848125 12 1 0 -2.307083 2.289772 -0.236433 13 1 0 -3.979749 0.616170 -1.029676 14 1 0 0.888062 1.535941 1.516362 15 16 0 1.818376 -0.306583 -0.722252 16 8 0 1.552396 1.101597 -0.491632 17 8 0 1.467361 -1.147942 -1.818532 18 1 0 -0.027409 2.776618 0.566458 19 1 0 1.228524 -0.517020 1.751395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354032 0.000000 3 C 2.457394 1.460553 0.000000 4 C 2.849227 2.497989 1.460458 0.000000 5 C 2.430014 2.823854 2.504357 1.459572 0.000000 6 C 1.448639 2.437641 2.861589 2.456959 1.353594 7 H 4.046104 2.699180 2.146624 3.463813 4.644222 8 H 1.090126 2.136532 3.457514 3.938438 3.392301 9 H 2.134470 1.089637 2.183630 3.472325 3.913266 10 C 3.696925 2.461122 1.374216 2.474323 3.773397 11 C 4.213743 3.760426 2.462395 1.368304 2.456121 12 H 3.433361 3.914007 3.476799 2.182408 1.090335 13 H 2.180892 3.397332 3.948372 3.456947 2.137992 14 H 4.923005 4.217058 2.777097 2.169656 3.457958 15 S 4.675805 3.763052 2.816972 3.177947 4.278248 16 O 4.862141 4.187733 3.000622 2.657164 3.706844 17 O 4.467008 3.680620 3.273373 3.848002 4.628270 18 H 4.862730 4.633168 3.452614 2.151376 2.712738 19 H 4.603554 3.445914 2.161970 2.789943 4.227515 6 7 8 9 10 6 C 0.000000 7 H 4.871795 0.000000 8 H 2.180201 4.763360 0.000000 9 H 3.438161 2.443055 2.490758 0.000000 10 C 4.230846 1.082752 4.593557 2.664003 0.000000 11 C 3.692111 3.965853 5.302347 4.633107 2.884405 12 H 2.134754 5.590330 4.305280 5.003276 4.644103 13 H 1.087828 5.931588 2.463638 4.306836 5.316964 14 H 4.613905 3.708408 6.006377 4.920742 2.677485 15 S 4.903174 2.801049 5.556379 4.080219 2.329856 16 O 4.663099 3.708751 5.862707 4.806096 2.872388 17 O 4.903551 3.180383 5.142606 3.818604 3.042610 18 H 4.055385 5.028285 5.925236 5.576322 3.950942 19 H 4.930513 1.800391 5.557251 3.707567 1.083739 11 12 13 14 15 11 C 0.000000 12 H 2.659749 0.000000 13 H 4.590436 2.495595 0.000000 14 H 1.084598 3.721492 5.569908 0.000000 15 S 3.119755 4.898621 5.879136 3.044959 0.000000 16 O 2.105003 4.046290 5.579405 2.159175 1.451517 17 O 4.172107 5.344843 5.779740 4.319761 1.425808 18 H 1.083137 2.465474 4.778721 1.810990 3.817568 19 H 2.693695 4.932551 6.012037 2.094231 2.551694 16 17 18 19 16 O 0.000000 17 O 2.613105 0.000000 18 H 2.533976 4.829564 0.000000 19 H 2.784956 3.633110 3.718803 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511742 -1.184736 -0.235607 2 6 0 -1.418809 -1.410128 0.531268 3 6 0 -0.492583 -0.335419 0.878144 4 6 0 -0.773509 0.996103 0.347988 5 6 0 -1.952159 1.165583 -0.496058 6 6 0 -2.789905 0.136072 -0.761581 7 1 0 0.910030 -1.614496 1.880459 8 1 0 -3.207135 -1.986025 -0.486081 9 1 0 -1.190482 -2.404197 0.914675 10 6 0 0.674777 -0.610992 1.548817 11 6 0 0.113766 2.023797 0.517822 12 1 0 -2.135088 2.163499 -0.895474 13 1 0 -3.679300 0.262600 -1.375043 14 1 0 0.874198 2.046566 1.290853 15 16 0 2.073087 -0.268079 -0.282950 16 8 0 1.754385 1.137096 -0.458481 17 8 0 1.856919 -1.381651 -1.146754 18 1 0 0.036994 2.951699 -0.035611 19 1 0 1.231942 0.144379 2.090548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6600319 0.8068982 0.6850742 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8540548380 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002653 0.000136 -0.000201 Ang= 0.31 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) = -0.539023940576E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100234 -0.000114163 -0.000049015 2 6 -0.000055445 -0.000040419 -0.000190991 3 6 0.000697978 -0.000079677 -0.000491453 4 6 0.000070039 0.000255079 0.000393370 5 6 -0.000125218 -0.000058163 -0.000052263 6 6 0.000012284 0.000133407 -0.000001735 7 1 0.000140244 0.000057781 -0.000261898 8 1 -0.000031047 0.000010335 0.000048709 9 1 -0.000111459 0.000000446 0.000256604 10 6 -0.000559211 -0.000233073 0.000458003 11 6 -0.000265695 -0.000062987 0.000102708 12 1 -0.000003944 0.000007136 0.000013371 13 1 0.000024285 -0.000008271 -0.000052737 14 1 -0.000006478 0.000029887 -0.000024554 15 16 -0.000195458 0.000230846 -0.000097429 16 8 0.000393394 -0.000201055 -0.000041595 17 8 -0.000146539 0.000016209 0.000342425 18 1 -0.000067054 -0.000007942 -0.000078561 19 1 0.000129091 0.000064625 -0.000272958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697978 RMS 0.000207305 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 0.001468625 RMS 0.000231905 Search for a saddle point. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03927 0.00569 0.00802 0.00987 0.01170 Eigenvalues --- 0.01745 0.01933 0.02223 0.02260 0.02355 Eigenvalues --- 0.02751 0.02930 0.03062 0.03471 0.03860 Eigenvalues --- 0.04496 0.06476 0.06986 0.08233 0.08792 Eigenvalues --- 0.10324 0.10714 0.10937 0.11147 0.11221 Eigenvalues --- 0.11337 0.14649 0.14876 0.15039 0.16467 Eigenvalues --- 0.19044 0.25852 0.26217 0.26269 0.26641 Eigenvalues --- 0.27336 0.27443 0.27781 0.28067 0.29517 Eigenvalues --- 0.33142 0.40600 0.42337 0.42846 0.46033 Eigenvalues --- 0.50611 0.63639 0.65547 0.69559 0.72913 Eigenvalues --- 1.03688 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 D28 1 -0.76966 0.32163 0.25660 -0.20432 -0.16103 R18 A28 R7 R6 D17 1 0.14367 -0.11830 0.11316 -0.09411 -0.09326 RFO step: Lambda0=1.556785427D-06 Lambda=-1.06489256D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00438643 RMS(Int)= 0.00001487 Iteration 2 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 -0.00006 0.00000 0.00012 0.00012 2.55887 R2 2.73753 0.00007 0.00000 -0.00003 -0.00003 2.73750 R3 2.06004 0.00000 0.00000 0.00000 0.00000 2.06003 R4 2.76005 0.00010 0.00000 -0.00016 -0.00016 2.75989 R5 2.05912 0.00000 0.00000 0.00001 0.00001 2.05912 R6 2.75986 0.00027 0.00000 -0.00039 -0.00039 2.75948 R7 2.59689 -0.00024 0.00000 0.00064 0.00064 2.59754 R8 2.75819 0.00011 0.00000 -0.00024 -0.00024 2.75796 R9 2.58572 -0.00015 0.00000 0.00036 0.00036 2.58608 R10 2.55792 -0.00005 0.00000 0.00010 0.00010 2.55802 R11 2.06044 0.00001 0.00000 0.00000 0.00000 2.06044 R12 2.05570 0.00000 0.00000 -0.00002 -0.00002 2.05567 R13 2.04610 -0.00004 0.00000 0.00006 0.00006 2.04616 R14 2.04797 -0.00006 0.00000 -0.00012 -0.00012 2.04785 R15 2.04959 -0.00003 0.00000 0.00008 0.00008 2.04968 R16 3.97788 -0.00011 0.00000 -0.00586 -0.00586 3.97202 R17 2.04683 0.00002 0.00000 0.00013 0.00013 2.04696 R18 2.74297 -0.00034 0.00000 0.00100 0.00100 2.74397 R19 2.69439 -0.00024 0.00000 0.00052 0.00052 2.69491 A1 2.10877 0.00001 0.00000 0.00004 0.00004 2.10881 A2 2.12078 0.00001 0.00000 0.00001 0.00001 2.12079 A3 2.05361 -0.00002 0.00000 -0.00004 -0.00004 2.05356 A4 2.12222 0.00004 0.00000 -0.00011 -0.00011 2.12211 A5 2.11798 -0.00001 0.00000 0.00013 0.00013 2.11811 A6 2.04298 -0.00004 0.00000 -0.00002 -0.00002 2.04297 A7 2.05179 -0.00004 0.00000 0.00003 0.00003 2.05182 A8 2.10256 -0.00017 0.00000 0.00011 0.00011 2.10267 A9 2.12162 0.00021 0.00000 -0.00005 -0.00005 2.12157 A10 2.06136 -0.00009 0.00000 0.00023 0.00023 2.06158 A11 2.11177 0.00013 0.00000 -0.00128 -0.00128 2.11049 A12 2.10390 -0.00006 0.00000 0.00082 0.00082 2.10472 A13 2.12340 0.00006 0.00000 -0.00014 -0.00014 2.12326 A14 2.04159 -0.00003 0.00000 0.00008 0.00008 2.04167 A15 2.11813 -0.00003 0.00000 0.00007 0.00007 2.11820 A16 2.09832 0.00002 0.00000 -0.00005 -0.00005 2.09828 A17 2.05759 -0.00002 0.00000 0.00000 0.00000 2.05759 A18 2.12724 0.00000 0.00000 0.00005 0.00005 2.12729 A19 2.11754 0.00009 0.00000 -0.00010 -0.00010 2.11744 A20 2.14232 0.00008 0.00000 0.00031 0.00031 2.14262 A21 1.96187 0.00000 0.00000 0.00020 0.00020 1.96207 A22 2.16382 0.00009 0.00000 -0.00028 -0.00028 2.16354 A23 1.70263 -0.00063 0.00000 0.00004 0.00004 1.70267 A24 2.13418 -0.00009 0.00000 -0.00019 -0.00019 2.13399 A25 1.36225 0.00003 0.00000 0.00004 0.00004 1.36229 A26 1.97783 0.00002 0.00000 0.00032 0.00032 1.97815 A27 1.75089 0.00049 0.00000 0.00106 0.00106 1.75195 A28 2.27776 0.00020 0.00000 -0.00061 -0.00061 2.27714 A29 2.12096 -0.00147 0.00000 -0.00076 -0.00076 2.12020 D1 0.01869 -0.00001 0.00000 0.00034 0.00034 0.01903 D2 -3.11979 -0.00008 0.00000 -0.00038 -0.00038 -3.12018 D3 -3.13162 0.00001 0.00000 0.00052 0.00052 -3.13110 D4 0.01308 -0.00006 0.00000 -0.00021 -0.00021 0.01288 D5 0.00527 -0.00008 0.00000 -0.00038 -0.00038 0.00489 D6 3.13793 -0.00004 0.00000 -0.00028 -0.00028 3.13765 D7 -3.12794 -0.00010 0.00000 -0.00055 -0.00055 -3.12848 D8 0.00472 -0.00006 0.00000 -0.00045 -0.00045 0.00428 D9 -0.01784 0.00014 0.00000 0.00016 0.00016 -0.01768 D10 -3.03269 0.00011 0.00000 -0.00055 -0.00055 -3.03324 D11 3.12077 0.00020 0.00000 0.00085 0.00085 3.12163 D12 0.10592 0.00017 0.00000 0.00015 0.00015 0.10607 D13 -0.00540 -0.00018 0.00000 -0.00062 -0.00062 -0.00601 D14 -3.02859 -0.00005 0.00000 0.00154 0.00154 -3.02705 D15 3.00798 -0.00017 0.00000 0.00011 0.00011 3.00809 D16 -0.01521 -0.00005 0.00000 0.00227 0.00226 -0.01295 D17 -0.05730 0.00027 0.00000 0.00319 0.00319 -0.05411 D18 -2.80122 -0.00025 0.00000 0.00188 0.00188 -2.79934 D19 -3.06700 0.00025 0.00000 0.00245 0.00245 -3.06455 D20 0.47227 -0.00027 0.00000 0.00114 0.00114 0.47341 D21 0.02907 0.00010 0.00000 0.00060 0.00061 0.02968 D22 -3.12422 0.00008 0.00000 0.00113 0.00113 -3.12310 D23 3.05282 -0.00002 0.00000 -0.00169 -0.00169 3.05113 D24 -0.10048 -0.00004 0.00000 -0.00117 -0.00117 -0.10164 D25 -0.37186 -0.00005 0.00000 -0.00156 -0.00156 -0.37342 D26 1.03573 -0.00043 0.00000 -0.00150 -0.00150 1.03423 D27 2.90858 -0.00030 0.00000 -0.00023 -0.00023 2.90835 D28 2.89101 0.00008 0.00000 0.00069 0.00069 2.89170 D29 -1.98459 -0.00030 0.00000 0.00075 0.00075 -1.98383 D30 -0.11174 -0.00017 0.00000 0.00202 0.00202 -0.10971 D31 -0.02941 0.00003 0.00000 -0.00011 -0.00011 -0.02952 D32 3.12148 -0.00001 0.00000 -0.00021 -0.00021 3.12127 D33 3.12440 0.00005 0.00000 -0.00065 -0.00065 3.12375 D34 -0.00790 0.00001 0.00000 -0.00075 -0.00075 -0.00865 D35 -0.71438 -0.00020 0.00000 -0.00034 -0.00034 -0.71472 D36 1.43662 -0.00001 0.00000 -0.00064 -0.00064 1.43598 D37 -2.89377 -0.00005 0.00000 -0.00046 -0.00046 -2.89424 D38 1.80787 -0.00057 0.00000 -0.01156 -0.01156 1.79631 Item Value Threshold Converged? Maximum Force 0.001469 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.030839 0.001800 NO RMS Displacement 0.004388 0.001200 NO Predicted change in Energy=-4.545993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777768 -1.105133 -0.436662 2 6 0 -1.628403 -1.547692 0.126082 3 6 0 -0.623611 -0.622135 0.642523 4 6 0 -0.890748 0.807428 0.510914 5 6 0 -2.134868 1.218396 -0.131937 6 6 0 -3.041955 0.313138 -0.567895 7 1 0 0.807364 -2.149006 1.122259 8 1 0 -3.531265 -1.797212 -0.813012 9 1 0 -1.411957 -2.612216 0.211280 10 6 0 0.588274 -1.089032 1.092800 11 6 0 0.058109 1.734112 0.848116 12 1 0 -2.307206 2.289951 -0.236365 13 1 0 -3.978797 0.615563 -1.030722 14 1 0 0.889109 1.534960 1.516117 15 16 0 1.814681 -0.307701 -0.720100 16 8 0 1.550237 1.101443 -0.490268 17 8 0 1.451042 -1.151905 -1.810422 18 1 0 -0.026460 2.776886 0.567391 19 1 0 1.228937 -0.516102 1.752845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354097 0.000000 3 C 2.457299 1.460470 0.000000 4 C 2.848971 2.497764 1.460252 0.000000 5 C 2.430014 2.823885 2.504245 1.459447 0.000000 6 C 1.448623 2.437708 2.861509 2.456795 1.353646 7 H 4.046366 2.699427 2.146898 3.463789 4.644258 8 H 1.090123 2.136595 3.457432 3.938180 3.392297 9 H 2.134612 1.089642 2.183548 3.472090 3.913309 10 C 3.697263 2.461416 1.374557 2.474401 3.773553 11 C 4.213570 3.759773 2.461486 1.368495 2.456749 12 H 3.433387 3.914032 3.476663 2.182351 1.090338 13 H 2.180865 3.397384 3.948280 3.456805 2.138059 14 H 4.922340 4.215781 2.775707 2.169707 3.458429 15 S 4.669778 3.756119 2.810851 3.174628 4.274792 16 O 4.858342 4.183487 2.996591 2.654660 3.704333 17 O 4.446599 3.659191 3.256038 3.835567 4.614585 18 H 4.862910 4.632812 3.451895 2.151498 2.713546 19 H 4.603758 3.446002 2.162404 2.790553 4.228010 6 7 8 9 10 6 C 0.000000 7 H 4.871963 0.000000 8 H 2.180156 4.763689 0.000000 9 H 3.438270 2.443324 2.490958 0.000000 10 C 4.231140 1.082781 4.593935 2.664225 0.000000 11 C 3.692513 3.964233 5.302188 4.632194 2.882895 12 H 2.134844 5.590237 4.305316 5.003309 4.644137 13 H 1.087816 5.931737 2.463567 4.306947 5.317248 14 H 4.614024 3.705863 6.005657 4.919002 2.674889 15 S 4.898522 2.792737 5.550353 4.073015 2.324039 16 O 4.660009 3.703718 5.859013 4.801878 2.868738 17 O 4.886435 3.163724 5.121975 3.796914 3.029360 18 H 4.056123 5.026684 5.925499 5.575737 3.949591 19 H 4.930921 1.800484 5.557372 3.707350 1.083678 11 12 13 14 15 11 C 0.000000 12 H 2.660784 0.000000 13 H 4.591056 2.495755 0.000000 14 H 1.084642 3.722585 5.570295 0.000000 15 S 3.116705 4.896096 5.874802 3.041834 0.000000 16 O 2.101901 4.044365 5.576593 2.156527 1.452048 17 O 4.163794 5.333710 5.763248 4.312873 1.426084 18 H 1.083206 2.466766 4.779775 1.811278 3.816034 19 H 2.693109 4.933072 6.012437 2.092457 2.549898 16 17 18 19 16 O 0.000000 17 O 2.613470 0.000000 18 H 2.532138 4.824148 0.000000 19 H 2.784105 3.626354 3.718210 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.509147 -1.183503 -0.232229 2 6 0 -1.414438 -1.408928 0.532215 3 6 0 -0.487938 -0.334052 0.877485 4 6 0 -0.770589 0.997442 0.348745 5 6 0 -1.950635 1.167023 -0.493111 6 6 0 -2.788663 0.137340 -0.757350 7 1 0 0.918481 -1.613289 1.874836 8 1 0 -3.205098 -1.984780 -0.481181 9 1 0 -1.185222 -2.402928 0.915286 10 6 0 0.681011 -0.609278 1.546228 11 6 0 0.118659 2.024038 0.516425 12 1 0 -2.134163 2.164890 -0.892379 13 1 0 -3.679287 0.263786 -1.369023 14 1 0 0.880761 2.045605 1.287906 15 16 0 2.070077 -0.269908 -0.285842 16 8 0 1.753439 1.136209 -0.461963 17 8 0 1.838366 -1.385372 -1.143609 18 1 0 0.041126 2.952389 -0.036285 19 1 0 1.238171 0.145663 2.088440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6610322 0.8098725 0.6867994 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0339827622 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000378 -0.000986 0.000523 Ang= 0.14 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) = -0.539552397873E-02 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038557 0.000011059 -0.000074658 2 6 0.000039210 0.000009629 -0.000060627 3 6 0.000154177 0.000019717 -0.000376535 4 6 -0.000044349 -0.000105273 0.000259172 5 6 -0.000003593 -0.000020547 0.000031750 6 6 -0.000004823 -0.000008435 0.000010737 7 1 0.000029853 -0.000008673 -0.000083460 8 1 -0.000021663 0.000001708 0.000037017 9 1 -0.000105981 -0.000000703 0.000216618 10 6 -0.000092724 -0.000248401 0.000100441 11 6 0.000052614 0.000090744 -0.000060135 12 1 -0.000014528 0.000001308 0.000036362 13 1 0.000030697 -0.000002176 -0.000063828 14 1 -0.000053736 0.000094059 0.000101590 15 16 -0.000280717 0.000007534 0.000021524 16 8 0.000245499 0.000067322 0.000023848 17 8 0.000002837 0.000051605 0.000090571 18 1 -0.000037418 -0.000031181 -0.000104182 19 1 0.000066086 0.000070704 -0.000106205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376535 RMS 0.000106069 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 0.000758652 RMS 0.000123008 Search for a saddle point. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03592 -0.00077 0.00755 0.00816 0.01074 Eigenvalues --- 0.01760 0.02013 0.02223 0.02263 0.02376 Eigenvalues --- 0.02783 0.02932 0.03103 0.03609 0.04431 Eigenvalues --- 0.05158 0.06468 0.06944 0.08358 0.09007 Eigenvalues --- 0.10326 0.10713 0.10937 0.11145 0.11221 Eigenvalues --- 0.11331 0.14655 0.14876 0.15040 0.16467 Eigenvalues --- 0.19051 0.25856 0.26218 0.26268 0.26640 Eigenvalues --- 0.27334 0.27450 0.27774 0.28066 0.29594 Eigenvalues --- 0.33214 0.40600 0.42460 0.42896 0.46094 Eigenvalues --- 0.50552 0.63639 0.65523 0.69508 0.72716 Eigenvalues --- 1.02844 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 D28 1 -0.78993 0.29317 0.24410 -0.23765 -0.18758 R18 A28 A25 R7 R6 1 0.13780 -0.12622 0.11995 0.10822 -0.09038 RFO step: Lambda0=1.214768970D-07 Lambda=-8.62154989D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13551701 RMS(Int)= 0.01837076 Iteration 2 RMS(Cart)= 0.02959467 RMS(Int)= 0.00162445 Iteration 3 RMS(Cart)= 0.00202948 RMS(Int)= 0.00079867 Iteration 4 RMS(Cart)= 0.00000766 RMS(Int)= 0.00079865 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55887 -0.00003 0.00000 -0.00032 -0.00051 2.55836 R2 2.73750 -0.00005 0.00000 -0.00244 -0.00208 2.73542 R3 2.06003 0.00000 0.00000 0.00007 0.00007 2.06011 R4 2.75989 0.00000 0.00000 0.00039 -0.00018 2.75971 R5 2.05912 0.00000 0.00000 -0.00060 -0.00060 2.05852 R6 2.75948 0.00018 0.00000 0.00307 0.00275 2.76223 R7 2.59754 0.00004 0.00000 0.00176 0.00176 2.59929 R8 2.75796 0.00001 0.00000 0.00375 0.00397 2.76192 R9 2.58608 0.00016 0.00000 -0.00012 -0.00012 2.58596 R10 2.55802 -0.00001 0.00000 -0.00077 -0.00023 2.55779 R11 2.06044 0.00000 0.00000 0.00051 0.00051 2.06095 R12 2.05567 0.00000 0.00000 0.00022 0.00022 2.05589 R13 2.04616 0.00001 0.00000 0.00075 0.00075 2.04691 R14 2.04785 0.00001 0.00000 0.00135 0.00135 2.04920 R15 2.04968 0.00000 0.00000 0.00333 0.00333 2.05300 R16 3.97202 -0.00015 0.00000 0.01192 0.01192 3.98394 R17 2.04696 0.00000 0.00000 -0.00146 -0.00146 2.04550 R18 2.74397 -0.00013 0.00000 0.00133 0.00133 2.74530 R19 2.69491 -0.00010 0.00000 0.00370 0.00370 2.69860 A1 2.10881 -0.00001 0.00000 -0.00183 -0.00402 2.10479 A2 2.12079 0.00001 0.00000 0.00004 0.00089 2.12168 A3 2.05356 0.00000 0.00000 0.00203 0.00289 2.05645 A4 2.12211 0.00004 0.00000 0.00378 0.00080 2.12291 A5 2.11811 -0.00002 0.00000 -0.00321 -0.00173 2.11638 A6 2.04297 -0.00002 0.00000 -0.00058 0.00090 2.04386 A7 2.05182 -0.00001 0.00000 0.00215 -0.00097 2.05085 A8 2.10267 -0.00021 0.00000 -0.01297 -0.01161 2.09105 A9 2.12157 0.00022 0.00000 0.00801 0.00947 2.13104 A10 2.06158 -0.00010 0.00000 -0.00783 -0.01095 2.05063 A11 2.11049 0.00032 0.00000 0.02071 0.02064 2.13113 A12 2.10472 -0.00022 0.00000 -0.02137 -0.02099 2.08372 A13 2.12326 0.00007 0.00000 0.00680 0.00541 2.12867 A14 2.04167 -0.00004 0.00000 -0.00337 -0.00267 2.03900 A15 2.11820 -0.00003 0.00000 -0.00342 -0.00273 2.11547 A16 2.09828 0.00000 0.00000 -0.00025 -0.00155 2.09673 A17 2.05759 0.00000 0.00000 0.00114 0.00173 2.05932 A18 2.12729 0.00000 0.00000 -0.00077 -0.00018 2.12711 A19 2.11744 0.00002 0.00000 -0.00742 -0.00761 2.10983 A20 2.14262 0.00001 0.00000 -0.00440 -0.00458 2.13804 A21 1.96207 0.00003 0.00000 0.00027 0.00007 1.96213 A22 2.16354 0.00004 0.00000 -0.00284 -0.00291 2.16063 A23 1.70267 -0.00012 0.00000 0.04993 0.04977 1.75244 A24 2.13399 -0.00005 0.00000 0.00903 0.00879 2.14278 A25 1.36229 0.00003 0.00000 -0.01541 -0.01526 1.34704 A26 1.97815 0.00001 0.00000 -0.01015 -0.01034 1.96782 A27 1.75195 0.00012 0.00000 -0.01223 -0.01264 1.73931 A28 2.27714 0.00000 0.00000 -0.03575 -0.03575 2.24140 A29 2.12020 -0.00076 0.00000 0.02995 0.02995 2.15014 D1 0.01903 -0.00004 0.00000 -0.06641 -0.06627 -0.04724 D2 -3.12018 -0.00008 0.00000 -0.06034 -0.06012 3.10289 D3 -3.13110 -0.00001 0.00000 -0.03228 -0.03222 3.11987 D4 0.01288 -0.00005 0.00000 -0.02622 -0.02606 -0.01318 D5 0.00489 -0.00006 0.00000 -0.07038 -0.07035 -0.06546 D6 3.13765 -0.00002 0.00000 -0.05386 -0.05373 3.08392 D7 -3.12848 -0.00009 0.00000 -0.10322 -0.10316 3.05154 D8 0.00428 -0.00005 0.00000 -0.08669 -0.08654 -0.08226 D9 -0.01768 0.00014 0.00000 0.16923 0.16955 0.15186 D10 -3.03324 0.00009 0.00000 0.19325 0.19352 -2.83972 D11 3.12163 0.00018 0.00000 0.16341 0.16363 -2.99793 D12 0.10607 0.00013 0.00000 0.18743 0.18760 0.29368 D13 -0.00601 -0.00014 0.00000 -0.13941 -0.13906 -0.14507 D14 -3.02705 -0.00009 0.00000 -0.05810 -0.05716 -3.08422 D15 3.00809 -0.00012 0.00000 -0.16532 -0.16526 2.84284 D16 -0.01295 -0.00007 0.00000 -0.08401 -0.08336 -0.09631 D17 -0.05411 0.00009 0.00000 -0.03487 -0.03506 -0.08918 D18 -2.79934 -0.00010 0.00000 0.00107 0.00081 -2.79853 D19 -3.06455 0.00005 0.00000 -0.00935 -0.00909 -3.07364 D20 0.47341 -0.00014 0.00000 0.02658 0.02678 0.50019 D21 0.02968 0.00004 0.00000 0.01108 0.01083 0.04051 D22 -3.12310 0.00003 0.00000 0.01178 0.01135 -3.11175 D23 3.05113 0.00004 0.00000 -0.06692 -0.06577 2.98536 D24 -0.10164 0.00002 0.00000 -0.06623 -0.06525 -0.16690 D25 -0.37342 -0.00012 0.00000 -0.02433 -0.02443 -0.39786 D26 1.03423 -0.00016 0.00000 -0.00999 -0.01039 1.02384 D27 2.90835 -0.00012 0.00000 0.01312 0.01311 2.92146 D28 2.89170 -0.00008 0.00000 0.05796 0.05820 2.94990 D29 -1.98383 -0.00013 0.00000 0.07230 0.07224 -1.91159 D30 -0.10971 -0.00008 0.00000 0.09541 0.09574 -0.01397 D31 -0.02952 0.00006 0.00000 0.09626 0.09638 0.06686 D32 3.12127 0.00002 0.00000 0.07904 0.07908 -3.08283 D33 3.12375 0.00008 0.00000 0.09553 0.09584 -3.06360 D34 -0.00865 0.00004 0.00000 0.07832 0.07854 0.06989 D35 -0.71472 0.00003 0.00000 0.24227 0.24229 -0.47242 D36 1.43598 0.00009 0.00000 0.23077 0.23068 1.66666 D37 -2.89424 0.00009 0.00000 0.22050 0.22057 -2.67367 D38 1.79631 -0.00006 0.00000 -0.33746 -0.33746 1.45886 Item Value Threshold Converged? Maximum Force 0.000759 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.546244 0.001800 NO RMS Displacement 0.146753 0.001200 NO Predicted change in Energy=-4.279428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765441 -1.129264 -0.416260 2 6 0 -1.680503 -1.565756 0.265815 3 6 0 -0.634630 -0.648240 0.709671 4 6 0 -0.887534 0.784199 0.565618 5 6 0 -2.079658 1.187467 -0.177574 6 6 0 -2.952032 0.281992 -0.678673 7 1 0 0.780618 -2.206917 1.112658 8 1 0 -3.535610 -1.817784 -0.764446 9 1 0 -1.547182 -2.621145 0.500340 10 6 0 0.597657 -1.140061 1.072363 11 6 0 0.052261 1.724799 0.889139 12 1 0 -2.242498 2.258518 -0.303098 13 1 0 -3.809807 0.580967 -1.277362 14 1 0 0.872258 1.547253 1.579323 15 16 0 1.808837 -0.214228 -0.861051 16 8 0 1.624771 1.148043 -0.391139 17 8 0 1.181231 -0.863912 -1.967089 18 1 0 -0.039222 2.765744 0.606783 19 1 0 1.291197 -0.577931 1.687927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353825 0.000000 3 C 2.457531 1.460375 0.000000 4 C 2.855164 2.498193 1.461708 0.000000 5 C 2.427862 2.817118 2.499025 1.461547 0.000000 6 C 1.447522 2.433724 2.857128 2.462240 1.353523 7 H 4.009172 2.680549 2.143548 3.468249 4.622523 8 H 1.090162 2.136909 3.457823 3.943563 3.390539 9 H 2.133077 1.089322 2.183787 3.469259 3.904948 10 C 3.677845 2.453925 1.375488 2.483014 3.761349 11 C 4.217723 3.770777 2.476962 1.368433 2.443702 12 H 3.429773 3.906990 3.472777 2.182708 1.090607 13 H 2.181075 3.394665 3.942207 3.460861 2.137941 14 H 4.937504 4.234704 2.801284 2.169497 3.453974 15 S 4.686059 3.907933 2.937016 3.209775 4.189544 16 O 4.945778 4.326791 3.089224 2.712829 3.710789 17 O 4.248730 3.697021 3.241745 3.662058 4.247813 18 H 4.863124 4.644561 3.467042 2.155887 2.696210 19 H 4.603030 3.439360 2.161189 2.803898 4.237851 6 7 8 9 10 6 C 0.000000 7 H 4.830756 0.000000 8 H 2.181050 4.722792 0.000000 9 H 3.433930 2.442370 2.489763 0.000000 10 C 4.205789 1.083180 4.573519 2.668549 0.000000 11 C 3.683138 4.004854 5.306322 4.647215 2.922063 12 H 2.133343 5.575276 4.301304 4.994005 4.637749 13 H 1.087930 5.878477 2.468253 4.305022 5.282887 14 H 4.617860 3.784173 6.020467 4.938971 2.748467 15 S 4.790133 2.987234 5.580666 4.348505 2.462156 16 O 4.666889 3.772234 5.963641 5.006275 2.903829 17 O 4.478502 3.383636 4.960324 4.076802 3.107264 18 H 4.038054 5.065116 5.925683 5.594983 3.984682 19 H 4.934091 1.801449 5.554226 3.693437 1.084392 11 12 13 14 15 11 C 0.000000 12 H 2.640493 0.000000 13 H 4.573581 2.493958 0.000000 14 H 1.086403 3.708249 5.569209 0.000000 15 S 3.147785 4.779027 5.689887 3.152050 0.000000 16 O 2.108209 4.024509 5.535486 2.146710 1.452749 17 O 4.016720 4.923450 5.241552 4.299560 1.428040 18 H 1.082432 2.437126 4.747690 1.805921 3.801328 19 H 2.734153 4.949406 6.013005 2.168804 2.626313 16 17 18 19 16 O 0.000000 17 O 2.593898 0.000000 18 H 2.526198 4.613970 0.000000 19 H 2.722640 3.667836 3.757532 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568744 -1.031296 -0.253498 2 6 0 -1.595595 -1.297580 0.649228 3 6 0 -0.552457 -0.324119 0.960564 4 6 0 -0.700372 1.022591 0.411854 5 6 0 -1.774990 1.243406 -0.553836 6 6 0 -2.638896 0.261164 -0.901531 7 1 0 0.711633 -1.755107 1.934808 8 1 0 -3.335286 -1.766296 -0.499754 9 1 0 -1.553595 -2.253605 1.169685 10 6 0 0.599308 -0.734143 1.590869 11 6 0 0.252449 1.988731 0.588820 12 1 0 -1.857545 2.244801 -0.977882 13 1 0 -3.404417 0.411243 -1.659849 14 1 0 0.977594 1.981309 1.397759 15 16 0 2.073534 -0.399965 -0.352632 16 8 0 1.920785 1.043245 -0.287112 17 8 0 1.535742 -1.306474 -1.316125 18 1 0 0.256434 2.916745 0.031655 19 1 0 1.252202 -0.046336 2.116756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6094195 0.8062546 0.7105055 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7820167342 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999282 -0.015374 0.003420 0.034448 Ang= -4.34 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) = -0.265949713827E-02 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000746387 -0.002130124 0.001718265 2 6 -0.002642111 -0.001545614 -0.002190928 3 6 0.012069234 -0.003644526 0.000765363 4 6 0.005427127 0.005522572 -0.004838656 5 6 -0.002574897 0.000003763 0.000196027 6 6 -0.000211134 0.002651031 0.000347289 7 1 0.001585812 0.001870943 -0.002696401 8 1 0.000231108 0.000168265 -0.000360490 9 1 0.000621827 -0.000009806 -0.000621256 10 6 -0.009761275 0.003756479 0.006245771 11 6 -0.004720000 -0.003385362 0.007859269 12 1 0.000654879 -0.000081482 -0.001158816 13 1 -0.000517259 0.000019632 0.000931954 14 1 -0.000111944 -0.000828162 -0.000914926 15 16 -0.008987284 0.001482461 0.004233900 16 8 0.003415921 -0.004242021 -0.005323450 17 8 0.003858552 0.000872802 0.001468854 18 1 0.000012057 -0.000358833 -0.001369558 19 1 0.000903002 -0.000122018 -0.004292214 ------------------------------------------------------------------- Cartesian Forces: Max 0.012069234 RMS 0.003602076 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 0.013383770 RMS 0.003349636 Search for a saddle point. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03615 0.00674 0.00768 0.00891 0.01080 Eigenvalues --- 0.01759 0.02011 0.02223 0.02262 0.02375 Eigenvalues --- 0.02785 0.02936 0.03104 0.03613 0.04444 Eigenvalues --- 0.05198 0.06466 0.06925 0.08373 0.08986 Eigenvalues --- 0.10324 0.10712 0.10936 0.11143 0.11220 Eigenvalues --- 0.11323 0.14632 0.14843 0.15016 0.16424 Eigenvalues --- 0.19040 0.25855 0.26216 0.26263 0.26640 Eigenvalues --- 0.27331 0.27450 0.27774 0.28063 0.29618 Eigenvalues --- 0.33198 0.40565 0.42480 0.42928 0.46125 Eigenvalues --- 0.50548 0.63578 0.65511 0.69518 0.72757 Eigenvalues --- 1.03670 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 D28 1 -0.78730 0.28813 0.24400 -0.23391 -0.19402 R18 A28 A25 R7 R6 1 0.13754 -0.12362 0.12228 0.10829 -0.09053 RFO step: Lambda0=1.424835176D-04 Lambda=-4.10432122D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09319556 RMS(Int)= 0.00418362 Iteration 2 RMS(Cart)= 0.00713964 RMS(Int)= 0.00035697 Iteration 3 RMS(Cart)= 0.00006172 RMS(Int)= 0.00035478 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55836 -0.00030 0.00000 0.00056 0.00047 2.55882 R2 2.73542 0.00305 0.00000 0.00212 0.00224 2.73766 R3 2.06011 -0.00015 0.00000 -0.00018 -0.00018 2.05993 R4 2.75971 0.00224 0.00000 0.00105 0.00083 2.76054 R5 2.05852 -0.00005 0.00000 0.00008 0.00008 2.05860 R6 2.76223 -0.00092 0.00000 -0.00194 -0.00205 2.76018 R7 2.59929 -0.00868 0.00000 -0.00240 -0.00240 2.59690 R8 2.76192 0.00104 0.00000 -0.00396 -0.00386 2.75806 R9 2.58596 -0.00752 0.00000 0.00017 0.00017 2.58614 R10 2.55779 -0.00050 0.00000 -0.00003 0.00018 2.55796 R11 2.06095 -0.00004 0.00000 -0.00049 -0.00049 2.06046 R12 2.05589 -0.00010 0.00000 -0.00039 -0.00039 2.05551 R13 2.04691 -0.00168 0.00000 -0.00125 -0.00125 2.04567 R14 2.04920 -0.00192 0.00000 -0.00163 -0.00163 2.04757 R15 2.05300 -0.00053 0.00000 -0.00243 -0.00243 2.05057 R16 3.98394 -0.00099 0.00000 -0.03431 -0.03431 3.94963 R17 2.04550 0.00001 0.00000 0.00179 0.00179 2.04729 R18 2.74530 -0.00470 0.00000 -0.00024 -0.00024 2.74506 R19 2.69860 -0.00323 0.00000 -0.00326 -0.00326 2.69535 A1 2.10479 0.00060 0.00000 0.00505 0.00409 2.10887 A2 2.12168 -0.00015 0.00000 -0.00116 -0.00079 2.12090 A3 2.05645 -0.00043 0.00000 -0.00341 -0.00304 2.05341 A4 2.12291 -0.00111 0.00000 0.00001 -0.00122 2.12170 A5 2.11638 0.00081 0.00000 0.00173 0.00234 2.11872 A6 2.04386 0.00030 0.00000 -0.00170 -0.00110 2.04276 A7 2.05085 0.00005 0.00000 0.00228 0.00104 2.05189 A8 2.09105 0.00444 0.00000 0.01103 0.01158 2.10263 A9 2.13104 -0.00461 0.00000 -0.01172 -0.01110 2.11994 A10 2.05063 0.00159 0.00000 0.01089 0.00963 2.06026 A11 2.13113 -0.00886 0.00000 -0.02189 -0.02195 2.10918 A12 2.08372 0.00722 0.00000 0.02010 0.02026 2.10398 A13 2.12867 -0.00132 0.00000 -0.00408 -0.00467 2.12400 A14 2.03900 0.00071 0.00000 0.00213 0.00243 2.04143 A15 2.11547 0.00061 0.00000 0.00195 0.00224 2.11771 A16 2.09673 0.00030 0.00000 0.00198 0.00139 2.09812 A17 2.05932 -0.00018 0.00000 -0.00178 -0.00153 2.05779 A18 2.12711 -0.00011 0.00000 -0.00010 0.00015 2.12726 A19 2.10983 0.00159 0.00000 0.00698 0.00685 2.11668 A20 2.13804 0.00127 0.00000 0.00593 0.00579 2.14383 A21 1.96213 -0.00061 0.00000 -0.00242 -0.00256 1.95957 A22 2.16063 -0.00050 0.00000 0.00383 0.00379 2.16442 A23 1.75244 -0.01228 0.00000 -0.03428 -0.03436 1.71807 A24 2.14278 0.00072 0.00000 -0.00906 -0.00916 2.13362 A25 1.34704 0.00118 0.00000 0.00968 0.00978 1.35682 A26 1.96782 0.00053 0.00000 0.00857 0.00848 1.97629 A27 1.73931 0.00787 0.00000 0.01113 0.01088 1.75019 A28 2.24140 0.00414 0.00000 0.03154 0.03154 2.27294 A29 2.15014 -0.01338 0.00000 -0.01835 -0.01835 2.13180 D1 -0.04724 0.00102 0.00000 0.04559 0.04564 -0.00160 D2 3.10289 0.00085 0.00000 0.03967 0.03983 -3.14046 D3 3.11987 0.00035 0.00000 0.02263 0.02265 -3.14067 D4 -0.01318 0.00019 0.00000 0.01672 0.01684 0.00365 D5 -0.06546 0.00023 0.00000 0.04491 0.04492 -0.02055 D6 3.08392 -0.00019 0.00000 0.03088 0.03098 3.11490 D7 3.05154 0.00087 0.00000 0.06706 0.06707 3.11862 D8 -0.08226 0.00045 0.00000 0.05302 0.05314 -0.02912 D9 0.15186 -0.00107 0.00000 -0.10938 -0.10911 0.04276 D10 -2.83972 0.00029 0.00000 -0.11991 -0.11968 -2.95940 D11 -2.99793 -0.00091 0.00000 -0.10369 -0.10352 -3.10145 D12 0.29368 0.00045 0.00000 -0.11422 -0.11410 0.17958 D13 -0.14507 -0.00025 0.00000 0.08358 0.08375 -0.06132 D14 -3.08422 -0.00082 0.00000 0.02963 0.03021 -3.05401 D15 2.84284 -0.00080 0.00000 0.09649 0.09653 2.93937 D16 -0.09631 -0.00137 0.00000 0.04254 0.04299 -0.05332 D17 -0.08918 0.00231 0.00000 0.02856 0.02847 -0.06070 D18 -2.79853 -0.00390 0.00000 -0.00038 -0.00051 -2.79904 D19 -3.07364 0.00327 0.00000 0.01617 0.01630 -3.05734 D20 0.50019 -0.00294 0.00000 -0.01277 -0.01268 0.48751 D21 0.04051 0.00140 0.00000 0.00171 0.00157 0.04208 D22 -3.11175 0.00104 0.00000 0.00203 0.00179 -3.10996 D23 2.98536 0.00003 0.00000 0.04910 0.04986 3.03523 D24 -0.16690 -0.00033 0.00000 0.04942 0.05008 -0.11681 D25 -0.39786 0.00115 0.00000 0.01594 0.01586 -0.38200 D26 1.02384 -0.00544 0.00000 0.00569 0.00542 1.02925 D27 2.92146 -0.00435 0.00000 -0.00947 -0.00950 2.91197 D28 2.94990 0.00125 0.00000 -0.03784 -0.03767 2.91223 D29 -1.91159 -0.00535 0.00000 -0.04809 -0.04811 -1.95970 D30 -0.01397 -0.00426 0.00000 -0.06326 -0.06302 -0.07699 D31 0.06686 -0.00142 0.00000 -0.06770 -0.06756 -0.00070 D32 -3.08283 -0.00099 0.00000 -0.05312 -0.05307 -3.13590 D33 -3.06360 -0.00105 0.00000 -0.06804 -0.06779 -3.13139 D34 0.06989 -0.00061 0.00000 -0.05345 -0.05330 0.01660 D35 -0.47242 -0.00174 0.00000 -0.14541 -0.14542 -0.61785 D36 1.66666 -0.00029 0.00000 -0.13554 -0.13559 1.53107 D37 -2.67367 -0.00104 0.00000 -0.12779 -0.12772 -2.80139 D38 1.45886 0.00473 0.00000 0.21984 0.21984 1.67869 Item Value Threshold Converged? Maximum Force 0.013384 0.000450 NO RMS Force 0.003350 0.000300 NO Maximum Displacement 0.366095 0.001800 NO RMS Displacement 0.093632 0.001200 NO Predicted change in Energy=-2.429085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771708 -1.113145 -0.429649 2 6 0 -1.644022 -1.554929 0.175875 3 6 0 -0.625930 -0.628790 0.665502 4 6 0 -0.890929 0.801050 0.528543 5 6 0 -2.113478 1.209872 -0.155846 6 6 0 -3.009885 0.304125 -0.612305 7 1 0 0.816742 -2.154816 1.107018 8 1 0 -3.531332 -1.804875 -0.793971 9 1 0 -1.455094 -2.618455 0.317064 10 6 0 0.598484 -1.094862 1.080313 11 6 0 0.057702 1.726401 0.870132 12 1 0 -2.278815 2.281000 -0.275041 13 1 0 -3.919407 0.605214 -1.127343 14 1 0 0.880169 1.529895 1.550141 15 16 0 1.786870 -0.290664 -0.757890 16 8 0 1.571721 1.108356 -0.431444 17 8 0 1.330832 -1.057641 -1.870614 18 1 0 -0.024754 2.769502 0.589331 19 1 0 1.257549 -0.523497 1.723126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354071 0.000000 3 C 2.457300 1.460815 0.000000 4 C 2.849492 2.498432 1.460625 0.000000 5 C 2.429947 2.823925 2.503616 1.459503 0.000000 6 C 1.448705 2.437805 2.861182 2.457324 1.353616 7 H 4.040223 2.698565 2.145924 3.462357 4.637040 8 H 1.090068 2.136589 3.457542 3.938478 3.392081 9 H 2.134716 1.089365 2.183504 3.472178 3.913208 10 C 3.693036 2.461402 1.374220 2.473315 3.767575 11 C 4.214026 3.760982 2.460925 1.368524 2.456309 12 H 3.433230 3.914159 3.476137 2.182252 1.090348 13 H 2.180997 3.397348 3.947664 3.457165 2.137943 14 H 4.923559 4.216193 2.776840 2.170637 3.460452 15 S 4.643797 3.773764 2.821697 3.165021 4.222177 16 O 4.878570 4.219351 3.008427 2.660950 3.696884 17 O 4.348597 3.644882 3.231828 3.761238 4.466018 18 H 4.864055 4.636127 3.451899 2.151455 2.711181 19 H 4.606196 3.446295 2.162671 2.792385 4.230712 6 7 8 9 10 6 C 0.000000 7 H 4.862668 0.000000 8 H 2.180090 4.758357 0.000000 9 H 3.438397 2.449536 2.491400 0.000000 10 C 4.224032 1.082521 4.590472 2.668532 0.000000 11 C 3.691961 3.961830 5.302859 4.633811 2.880303 12 H 2.134536 5.582922 4.304934 5.003375 4.638133 13 H 1.087727 5.919564 2.463791 4.307109 5.308045 14 H 4.616406 3.711802 6.006404 4.917595 2.681313 15 S 4.835683 2.809642 5.529684 4.133335 2.331948 16 O 4.655170 3.685804 5.887231 4.859114 2.843725 17 O 4.720124 3.214712 5.035688 3.870847 3.040672 18 H 4.053766 5.022452 5.927439 5.581226 3.944972 19 H 4.934591 1.798638 5.559773 3.704631 1.083528 11 12 13 14 15 11 C 0.000000 12 H 2.660510 0.000000 13 H 4.589593 2.495239 0.000000 14 H 1.085116 3.724866 5.573140 0.000000 15 S 3.115931 4.834914 5.787978 3.076288 0.000000 16 O 2.090055 4.028174 5.557869 2.140705 1.452623 17 O 4.108946 5.169326 5.557207 4.312772 1.426317 18 H 1.083378 2.463040 4.774875 1.810709 3.802841 19 H 2.688730 4.935964 6.016646 2.094937 2.547514 16 17 18 19 16 O 0.000000 17 O 2.611663 0.000000 18 H 2.519944 4.747206 0.000000 19 H 2.720996 3.633957 3.711285 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.523192 -1.132908 -0.214058 2 6 0 -1.463516 -1.366324 0.595950 3 6 0 -0.495297 -0.318383 0.909558 4 6 0 -0.739008 1.013175 0.360937 5 6 0 -1.885347 1.191160 -0.524713 6 6 0 -2.735710 0.174703 -0.800350 7 1 0 0.889380 -1.632027 1.890372 8 1 0 -3.245707 -1.915217 -0.446895 9 1 0 -1.294306 -2.346199 1.040842 10 6 0 0.679546 -0.625002 1.553146 11 6 0 0.174866 2.018324 0.526370 12 1 0 -2.033247 2.184897 -0.948352 13 1 0 -3.587962 0.302569 -1.464026 14 1 0 0.924496 2.034075 1.310771 15 16 0 2.048964 -0.326108 -0.310543 16 8 0 1.808476 1.103516 -0.402489 17 8 0 1.702868 -1.378144 -1.209330 18 1 0 0.125437 2.942892 -0.036160 19 1 0 1.273685 0.115279 2.075656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6438570 0.8179355 0.7007418 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4988708009 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999634 0.014905 -0.005310 -0.021934 Ang= 3.10 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) = -0.519495223193E-02 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230985 0.000156812 0.000272848 2 6 0.000236490 0.000207136 0.000040389 3 6 -0.000232657 0.000456172 -0.001197264 4 6 0.000592080 -0.000904512 -0.001355579 5 6 -0.000105954 0.000091736 0.000731283 6 6 0.000011700 -0.000246023 0.000016370 7 1 0.000085825 -0.000001494 -0.000282426 8 1 0.000044984 -0.000020771 -0.000139006 9 1 0.000092528 -0.000010565 -0.000183908 10 6 0.000018326 -0.000897672 0.000800991 11 6 0.000385267 0.000758825 0.001194445 12 1 0.000159200 0.000013585 -0.000265233 13 1 -0.000189402 -0.000000044 0.000296905 14 1 -0.000302707 -0.000075776 0.000469921 15 16 -0.001242102 -0.000849586 0.001795103 16 8 -0.000123831 0.000992474 -0.001594009 17 8 0.000472509 0.000203909 -0.000011359 18 1 0.000160517 -0.000100003 -0.000414775 19 1 0.000168212 0.000225797 -0.000174699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001795103 RMS 0.000584435 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 0.004217008 RMS 0.000634150 Search for a saddle point. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03254 0.00646 0.00805 0.00971 0.01083 Eigenvalues --- 0.01755 0.02005 0.02223 0.02262 0.02377 Eigenvalues --- 0.02787 0.02927 0.03100 0.03572 0.04464 Eigenvalues --- 0.05136 0.06470 0.06944 0.08368 0.08987 Eigenvalues --- 0.10325 0.10713 0.10938 0.11144 0.11221 Eigenvalues --- 0.11323 0.14658 0.14874 0.15035 0.16463 Eigenvalues --- 0.19062 0.25867 0.26218 0.26268 0.26639 Eigenvalues --- 0.27334 0.27452 0.27775 0.28066 0.29735 Eigenvalues --- 0.33107 0.40600 0.42579 0.42945 0.46185 Eigenvalues --- 0.50551 0.63634 0.65516 0.69598 0.72822 Eigenvalues --- 1.03010 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 D28 1 -0.76298 0.30245 0.25316 -0.22072 -0.20176 R18 A28 A25 R7 R6 1 0.13593 -0.13216 0.10899 0.10786 -0.08975 RFO step: Lambda0=5.005997697D-05 Lambda=-4.31910924D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03886658 RMS(Int)= 0.00095901 Iteration 2 RMS(Cart)= 0.00170039 RMS(Int)= 0.00004266 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00004262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55882 -0.00005 0.00000 -0.00077 -0.00078 2.55805 R2 2.73766 -0.00029 0.00000 0.00035 0.00037 2.73802 R3 2.05993 0.00003 0.00000 0.00015 0.00015 2.06008 R4 2.76054 -0.00021 0.00000 0.00033 0.00030 2.76084 R5 2.05860 0.00000 0.00000 0.00063 0.00063 2.05923 R6 2.76018 0.00013 0.00000 0.00181 0.00179 2.76197 R7 2.59690 0.00057 0.00000 -0.00159 -0.00159 2.59531 R8 2.75806 -0.00013 0.00000 0.00222 0.00223 2.76029 R9 2.58614 0.00054 0.00000 -0.00292 -0.00292 2.58322 R10 2.55796 0.00006 0.00000 -0.00085 -0.00083 2.55714 R11 2.06046 0.00002 0.00000 0.00019 0.00019 2.06065 R12 2.05551 0.00002 0.00000 0.00037 0.00037 2.05587 R13 2.04567 0.00001 0.00000 0.00045 0.00045 2.04611 R14 2.04757 0.00012 0.00000 0.00065 0.00065 2.04822 R15 2.05057 0.00008 0.00000 -0.00138 -0.00138 2.04919 R16 3.94963 -0.00087 0.00000 0.06862 0.06862 4.01825 R17 2.04729 0.00000 0.00000 -0.00055 -0.00055 2.04673 R18 2.74506 0.00011 0.00000 -0.00385 -0.00385 2.74121 R19 2.69535 -0.00025 0.00000 -0.00072 -0.00072 2.69463 A1 2.10887 -0.00008 0.00000 -0.00064 -0.00072 2.10815 A2 2.12090 0.00004 0.00000 0.00032 0.00035 2.12125 A3 2.05341 0.00004 0.00000 0.00033 0.00037 2.05378 A4 2.12170 0.00016 0.00000 0.00182 0.00169 2.12339 A5 2.11872 -0.00008 0.00000 -0.00122 -0.00116 2.11756 A6 2.04276 -0.00008 0.00000 -0.00059 -0.00053 2.04224 A7 2.05189 -0.00003 0.00000 0.00015 -0.00003 2.05187 A8 2.10263 -0.00051 0.00000 -0.00265 -0.00260 2.10003 A9 2.11994 0.00054 0.00000 0.00426 0.00430 2.12425 A10 2.06026 -0.00016 0.00000 -0.00085 -0.00104 2.05922 A11 2.10918 0.00063 0.00000 0.00797 0.00797 2.11715 A12 2.10398 -0.00046 0.00000 -0.00423 -0.00426 2.09973 A13 2.12400 0.00013 0.00000 0.00099 0.00093 2.12493 A14 2.04143 -0.00008 0.00000 -0.00106 -0.00103 2.04040 A15 2.11771 -0.00005 0.00000 0.00006 0.00009 2.11780 A16 2.09812 -0.00001 0.00000 0.00042 0.00037 2.09849 A17 2.05779 -0.00001 0.00000 -0.00054 -0.00051 2.05728 A18 2.12726 0.00003 0.00000 0.00012 0.00014 2.12741 A19 2.11668 0.00006 0.00000 0.00135 0.00132 2.11800 A20 2.14383 -0.00001 0.00000 -0.00106 -0.00108 2.14275 A21 1.95957 0.00010 0.00000 0.00392 0.00390 1.96347 A22 2.16442 0.00012 0.00000 0.00038 0.00033 2.16475 A23 1.71807 -0.00210 0.00000 -0.01831 -0.01832 1.69976 A24 2.13362 -0.00015 0.00000 0.00026 0.00017 2.13379 A25 1.35682 0.00046 0.00000 0.00299 0.00301 1.35983 A26 1.97629 0.00011 0.00000 0.00194 0.00189 1.97818 A27 1.75019 0.00133 0.00000 -0.00069 -0.00072 1.74947 A28 2.27294 0.00014 0.00000 -0.00063 -0.00063 2.27231 A29 2.13180 -0.00422 0.00000 -0.02219 -0.02219 2.10961 D1 -0.00160 0.00015 0.00000 0.00915 0.00916 0.00756 D2 -3.14046 0.00011 0.00000 0.00663 0.00663 -3.13383 D3 -3.14067 0.00004 0.00000 0.00435 0.00437 -3.13630 D4 0.00365 0.00000 0.00000 0.00184 0.00183 0.00549 D5 -0.02055 0.00003 0.00000 0.01551 0.01553 -0.00502 D6 3.11490 0.00007 0.00000 0.01606 0.01606 3.13096 D7 3.11862 0.00014 0.00000 0.02013 0.02014 3.13876 D8 -0.02912 0.00017 0.00000 0.02068 0.02068 -0.00844 D9 0.04276 -0.00015 0.00000 -0.03515 -0.03518 0.00757 D10 -2.95940 -0.00018 0.00000 -0.04950 -0.04951 -3.00891 D11 -3.10145 -0.00011 0.00000 -0.03275 -0.03276 -3.13421 D12 0.17958 -0.00014 0.00000 -0.04709 -0.04709 0.13249 D13 -0.06132 -0.00002 0.00000 0.03697 0.03695 -0.02437 D14 -3.05401 -0.00008 0.00000 0.01547 0.01539 -3.03862 D15 2.93937 -0.00008 0.00000 0.05087 0.05090 2.99027 D16 -0.05332 -0.00014 0.00000 0.02938 0.02933 -0.02398 D17 -0.06070 0.00023 0.00000 0.01068 0.01068 -0.05002 D18 -2.79904 -0.00026 0.00000 -0.00310 -0.00310 -2.80214 D19 -3.05734 0.00025 0.00000 -0.00387 -0.00387 -3.06121 D20 0.48751 -0.00024 0.00000 -0.01764 -0.01765 0.46986 D21 0.04208 0.00021 0.00000 -0.01423 -0.01422 0.02786 D22 -3.10996 0.00009 0.00000 -0.01537 -0.01535 -3.12531 D23 3.03523 0.00037 0.00000 0.00829 0.00820 3.04343 D24 -0.11681 0.00025 0.00000 0.00714 0.00708 -0.10974 D25 -0.38200 -0.00021 0.00000 0.01900 0.01902 -0.36298 D26 1.02925 -0.00103 0.00000 0.01056 0.01055 1.03980 D27 2.91197 -0.00094 0.00000 -0.00321 -0.00320 2.90877 D28 2.91223 -0.00030 0.00000 -0.00335 -0.00335 2.90888 D29 -1.95970 -0.00112 0.00000 -0.01180 -0.01182 -1.97152 D30 -0.07699 -0.00103 0.00000 -0.02557 -0.02557 -0.10256 D31 -0.00070 -0.00022 0.00000 -0.01247 -0.01248 -0.01318 D32 -3.13590 -0.00025 0.00000 -0.01304 -0.01304 3.13425 D33 -3.13139 -0.00009 0.00000 -0.01127 -0.01130 3.14049 D34 0.01660 -0.00013 0.00000 -0.01184 -0.01185 0.00474 D35 -0.61785 -0.00094 0.00000 -0.07612 -0.07610 -0.69395 D36 1.53107 -0.00045 0.00000 -0.07264 -0.07263 1.45843 D37 -2.80139 -0.00051 0.00000 -0.07021 -0.07024 -2.87163 D38 1.67869 0.00092 0.00000 0.09921 0.09921 1.77790 Item Value Threshold Converged? Maximum Force 0.004217 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.157401 0.001800 NO RMS Displacement 0.039260 0.001200 NO Predicted change in Energy=-2.008862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772749 -1.106981 -0.438333 2 6 0 -1.633362 -1.549501 0.143362 3 6 0 -0.623061 -0.624996 0.652314 4 6 0 -0.888546 0.806238 0.520883 5 6 0 -2.127088 1.216096 -0.136094 6 6 0 -3.027568 0.311686 -0.585843 7 1 0 0.804676 -2.157455 1.120392 8 1 0 -3.527525 -1.798597 -0.813041 9 1 0 -1.429488 -2.614392 0.252360 10 6 0 0.588424 -1.096819 1.094875 11 6 0 0.052776 1.737364 0.860820 12 1 0 -2.299990 2.287853 -0.238655 13 1 0 -3.953858 0.614483 -1.069449 14 1 0 0.887250 1.542126 1.525221 15 16 0 1.806042 -0.303260 -0.736967 16 8 0 1.563829 1.106460 -0.495687 17 8 0 1.414125 -1.130392 -1.830378 18 1 0 -0.036432 2.779228 0.578625 19 1 0 1.237258 -0.525397 1.748537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353660 0.000000 3 C 2.458247 1.460975 0.000000 4 C 2.851442 2.499356 1.461570 0.000000 5 C 2.430003 2.823188 2.504657 1.460682 0.000000 6 C 1.448899 2.437123 2.862178 2.458626 1.353180 7 H 4.041174 2.695964 2.146150 3.465528 4.642720 8 H 1.090150 2.136495 3.458398 3.940651 3.392323 9 H 2.133939 1.089696 2.183571 3.473533 3.912823 10 C 3.694363 2.458990 1.373380 2.476395 3.773443 11 C 4.214461 3.763148 2.465963 1.366981 2.453032 12 H 3.433404 3.913517 3.477155 2.182718 1.090447 13 H 2.181001 3.396828 3.949049 3.458622 2.137797 14 H 4.926348 4.221513 2.781982 2.168796 3.457239 15 S 4.658377 3.762658 2.816763 3.173953 4.258991 16 O 4.869140 4.205300 3.016345 2.671646 3.710013 17 O 4.412284 3.654925 3.251048 3.818541 4.573488 18 H 4.860479 4.634386 3.455186 2.149912 2.706483 19 H 4.604432 3.444681 2.161576 2.792745 4.231248 6 7 8 9 10 6 C 0.000000 7 H 4.867647 0.000000 8 H 2.180566 4.757616 0.000000 9 H 3.437787 2.440033 2.490454 0.000000 10 C 4.228960 1.082757 4.590607 2.661734 0.000000 11 C 3.689703 3.975216 5.303148 4.637360 2.893837 12 H 2.134278 5.589876 4.305326 5.003086 4.645131 13 H 1.087922 5.926440 2.463830 4.306420 5.314620 14 H 4.614800 3.722580 6.009837 4.925859 2.690451 15 S 4.874914 2.809013 5.539743 4.097408 2.338370 16 O 4.660550 3.720372 5.870431 4.833660 2.887169 17 O 4.832918 3.183289 5.089340 3.824420 3.039740 18 H 4.048660 5.037044 5.922917 5.580161 3.959887 19 H 4.933435 1.801473 5.557506 3.703239 1.083874 11 12 13 14 15 11 C 0.000000 12 H 2.654692 0.000000 13 H 4.586929 2.495128 0.000000 14 H 1.084386 3.718315 5.570383 0.000000 15 S 3.129059 4.880746 5.842024 3.060576 0.000000 16 O 2.126366 4.048562 5.569212 2.175232 1.450584 17 O 4.161712 5.292696 5.695511 4.322036 1.425936 18 H 1.083085 2.456235 4.769539 1.810982 3.824556 19 H 2.703909 4.937148 6.015651 2.108798 2.559413 16 17 18 19 16 O 0.000000 17 O 2.609084 0.000000 18 H 2.552084 4.815864 0.000000 19 H 2.793949 3.633998 3.729816 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.508326 -1.171798 -0.235455 2 6 0 -1.429643 -1.397567 0.550591 3 6 0 -0.491641 -0.330310 0.890537 4 6 0 -0.762761 1.003454 0.357849 5 6 0 -1.931703 1.173781 -0.501311 6 6 0 -2.766977 0.146066 -0.779186 7 1 0 0.901535 -1.624446 1.885639 8 1 0 -3.209653 -1.968574 -0.483879 9 1 0 -1.222784 -2.386720 0.958295 10 6 0 0.673705 -0.617935 1.557931 11 6 0 0.124213 2.029717 0.527256 12 1 0 -2.108537 2.172540 -0.901668 13 1 0 -3.641968 0.271893 -1.413325 14 1 0 0.887439 2.051315 1.297264 15 16 0 2.064402 -0.284433 -0.292126 16 8 0 1.777787 1.127683 -0.459385 17 8 0 1.800993 -1.385857 -1.158599 18 1 0 0.049815 2.955874 -0.029315 19 1 0 1.242278 0.132002 2.095611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6470298 0.8115104 0.6904546 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9103311146 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.000290 0.001930 -0.009292 Ang= 1.09 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) = -0.541433024392E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138007 -0.000301822 0.000151777 2 6 -0.000327671 -0.000240086 -0.000336404 3 6 0.001334065 -0.000499660 0.000138363 4 6 0.000456320 0.001014297 -0.000181806 5 6 -0.000404845 -0.000045734 -0.000007954 6 6 -0.000014962 0.000400684 0.000039397 7 1 0.000196736 0.000144174 -0.000214428 8 1 0.000013807 0.000032227 -0.000009510 9 1 0.000051670 0.000012258 -0.000040833 10 6 -0.001534599 0.000465200 0.001148900 11 6 -0.001015535 -0.000557962 0.000825081 12 1 0.000093206 -0.000013900 -0.000194035 13 1 -0.000035519 -0.000003703 0.000106629 14 1 0.000140466 -0.000077878 -0.000438041 15 16 -0.000146067 0.000862005 -0.000569121 16 8 0.000521287 -0.001202145 -0.000000819 17 8 0.000255653 -0.000047757 0.000197544 18 1 0.000017986 0.000026036 0.000045333 19 1 0.000259995 0.000033766 -0.000660072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534599 RMS 0.000491696 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 0.001458857 RMS 0.000333741 Search for a saddle point. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02845 0.00602 0.00794 0.00845 0.01078 Eigenvalues --- 0.01763 0.02015 0.02241 0.02263 0.02380 Eigenvalues --- 0.02771 0.02921 0.03104 0.03638 0.04490 Eigenvalues --- 0.05172 0.06486 0.06899 0.08287 0.08940 Eigenvalues --- 0.10323 0.10712 0.10938 0.11140 0.11222 Eigenvalues --- 0.11294 0.14653 0.14875 0.15039 0.16466 Eigenvalues --- 0.19090 0.25877 0.26219 0.26268 0.26634 Eigenvalues --- 0.27325 0.27455 0.27766 0.28066 0.29799 Eigenvalues --- 0.32868 0.40602 0.42598 0.42980 0.46233 Eigenvalues --- 0.50493 0.63639 0.65491 0.69562 0.72702 Eigenvalues --- 1.01199 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 D28 1 -0.76535 0.33898 0.26153 -0.22210 -0.16665 A28 R18 D17 R7 A25 1 -0.14148 0.12763 -0.11171 0.09926 0.09586 RFO step: Lambda0=7.689581519D-05 Lambda=-6.54954114D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01337617 RMS(Int)= 0.00006322 Iteration 2 RMS(Cart)= 0.00009408 RMS(Int)= 0.00000801 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55805 -0.00005 0.00000 0.00082 0.00082 2.55886 R2 2.73802 0.00040 0.00000 -0.00055 -0.00055 2.73747 R3 2.06008 -0.00003 0.00000 -0.00006 -0.00006 2.06002 R4 2.76084 0.00033 0.00000 -0.00089 -0.00089 2.75995 R5 2.05923 -0.00001 0.00000 -0.00018 -0.00018 2.05905 R6 2.76197 -0.00001 0.00000 -0.00265 -0.00265 2.75932 R7 2.59531 -0.00108 0.00000 0.00211 0.00211 2.59742 R8 2.76029 0.00021 0.00000 -0.00229 -0.00229 2.75800 R9 2.58322 -0.00082 0.00000 0.00307 0.00307 2.58629 R10 2.55714 -0.00011 0.00000 0.00088 0.00088 2.55802 R11 2.06065 -0.00001 0.00000 -0.00018 -0.00018 2.06047 R12 2.05587 -0.00002 0.00000 -0.00022 -0.00022 2.05565 R13 2.04611 -0.00011 0.00000 -0.00005 -0.00005 2.04606 R14 2.04822 -0.00022 0.00000 -0.00036 -0.00036 2.04786 R15 2.04919 -0.00015 0.00000 0.00045 0.00045 2.04964 R16 4.01825 0.00080 0.00000 -0.05043 -0.05043 3.96782 R17 2.04673 0.00001 0.00000 0.00036 0.00036 2.04710 R18 2.74121 -0.00071 0.00000 0.00278 0.00278 2.74399 R19 2.69463 -0.00019 0.00000 0.00013 0.00013 2.69476 A1 2.10815 0.00008 0.00000 0.00062 0.00060 2.10875 A2 2.12125 -0.00002 0.00000 -0.00041 -0.00040 2.12085 A3 2.05378 -0.00006 0.00000 -0.00023 -0.00022 2.05356 A4 2.12339 -0.00014 0.00000 -0.00122 -0.00125 2.12214 A5 2.11756 0.00010 0.00000 0.00059 0.00060 2.11816 A6 2.04224 0.00004 0.00000 0.00063 0.00064 2.04288 A7 2.05187 0.00002 0.00000 0.00014 0.00012 2.05198 A8 2.10003 0.00053 0.00000 0.00256 0.00257 2.10259 A9 2.12425 -0.00054 0.00000 -0.00267 -0.00266 2.12159 A10 2.05922 0.00011 0.00000 0.00212 0.00210 2.06132 A11 2.11715 -0.00069 0.00000 -0.00608 -0.00607 2.11108 A12 2.09973 0.00059 0.00000 0.00436 0.00437 2.10410 A13 2.12493 -0.00011 0.00000 -0.00144 -0.00145 2.12348 A14 2.04040 0.00006 0.00000 0.00121 0.00122 2.04162 A15 2.11780 0.00005 0.00000 0.00024 0.00024 2.11804 A16 2.09849 0.00004 0.00000 -0.00023 -0.00025 2.09824 A17 2.05728 -0.00002 0.00000 0.00034 0.00034 2.05762 A18 2.12741 -0.00002 0.00000 -0.00012 -0.00011 2.12729 A19 2.11800 0.00017 0.00000 -0.00043 -0.00044 2.11757 A20 2.14275 0.00021 0.00000 0.00029 0.00029 2.14304 A21 1.96347 -0.00011 0.00000 -0.00112 -0.00112 1.96235 A22 2.16475 0.00004 0.00000 -0.00077 -0.00079 2.16396 A23 1.69976 0.00071 0.00000 0.00561 0.00561 1.70537 A24 2.13379 -0.00003 0.00000 -0.00062 -0.00064 2.13315 A25 1.35983 -0.00050 0.00000 0.00218 0.00219 1.36202 A26 1.97818 -0.00001 0.00000 0.00026 0.00025 1.97843 A27 1.74947 -0.00031 0.00000 0.00099 0.00099 1.75046 A28 2.27231 0.00064 0.00000 0.00514 0.00514 2.27745 A29 2.10961 0.00146 0.00000 0.01101 0.01101 2.12062 D1 0.00756 0.00006 0.00000 0.00831 0.00831 0.01587 D2 -3.13383 0.00000 0.00000 0.00825 0.00826 -3.12558 D3 -3.13630 0.00005 0.00000 0.00418 0.00418 -3.13212 D4 0.00549 -0.00001 0.00000 0.00413 0.00413 0.00962 D5 -0.00502 0.00004 0.00000 0.00556 0.00556 0.00054 D6 3.13096 0.00002 0.00000 0.00334 0.00335 3.13431 D7 3.13876 0.00004 0.00000 0.00953 0.00953 -3.13490 D8 -0.00844 0.00003 0.00000 0.00732 0.00732 -0.00113 D9 0.00757 -0.00010 0.00000 -0.01517 -0.01517 -0.00759 D10 -3.00891 -0.00013 0.00000 -0.01523 -0.01523 -3.02414 D11 -3.13421 -0.00005 0.00000 -0.01512 -0.01512 3.13386 D12 0.13249 -0.00008 0.00000 -0.01518 -0.01518 0.11731 D13 -0.02437 0.00006 0.00000 0.00869 0.00869 -0.01568 D14 -3.03862 -0.00014 0.00000 0.00471 0.00472 -3.03390 D15 2.99027 0.00017 0.00000 0.00915 0.00915 2.99942 D16 -0.02398 -0.00003 0.00000 0.00517 0.00518 -0.01881 D17 -0.05002 0.00030 0.00000 -0.00035 -0.00035 -0.05038 D18 -2.80214 -0.00054 0.00000 0.00389 0.00389 -2.79825 D19 -3.06121 0.00022 0.00000 -0.00064 -0.00064 -3.06185 D20 0.46986 -0.00062 0.00000 0.00360 0.00361 0.47347 D21 0.02786 0.00003 0.00000 0.00451 0.00451 0.03237 D22 -3.12531 0.00005 0.00000 0.00518 0.00518 -3.12013 D23 3.04343 0.00013 0.00000 0.00766 0.00768 3.05111 D24 -0.10974 0.00015 0.00000 0.00833 0.00834 -0.10139 D25 -0.36298 0.00025 0.00000 -0.01352 -0.01352 -0.37650 D26 1.03980 0.00012 0.00000 -0.00718 -0.00719 1.03262 D27 2.90877 0.00024 0.00000 -0.00225 -0.00225 2.90652 D28 2.90888 0.00008 0.00000 -0.01741 -0.01741 2.89147 D29 -1.97152 -0.00005 0.00000 -0.01107 -0.01107 -1.98259 D30 -0.10256 0.00007 0.00000 -0.00614 -0.00613 -0.10869 D31 -0.01318 -0.00007 0.00000 -0.01188 -0.01188 -0.02506 D32 3.13425 -0.00006 0.00000 -0.00958 -0.00958 3.12467 D33 3.14049 -0.00010 0.00000 -0.01258 -0.01258 3.12792 D34 0.00474 -0.00009 0.00000 -0.01028 -0.01028 -0.00554 D35 -0.69395 0.00008 0.00000 -0.00561 -0.00561 -0.69955 D36 1.45843 -0.00001 0.00000 -0.00732 -0.00731 1.45112 D37 -2.87163 -0.00002 0.00000 -0.00697 -0.00697 -2.87861 D38 1.77790 0.00023 0.00000 0.00487 0.00487 1.78278 Item Value Threshold Converged? Maximum Force 0.001459 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.048379 0.001800 NO RMS Displacement 0.013361 0.001200 NO Predicted change in Energy= 5.697087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778388 -1.105631 -0.435384 2 6 0 -1.632057 -1.548680 0.133124 3 6 0 -0.624012 -0.623426 0.643833 4 6 0 -0.890144 0.806195 0.511741 5 6 0 -2.131106 1.217470 -0.137044 6 6 0 -3.037632 0.312714 -0.575206 7 1 0 0.808043 -2.151090 1.117687 8 1 0 -3.533905 -1.797351 -0.808304 9 1 0 -1.421437 -2.613389 0.229361 10 6 0 0.588934 -1.091117 1.090224 11 6 0 0.058014 1.733055 0.850875 12 1 0 -2.301547 2.289057 -0.244368 13 1 0 -3.970709 0.615582 -1.045267 14 1 0 0.886168 1.535277 1.522774 15 16 0 1.811818 -0.305681 -0.721106 16 8 0 1.556094 1.102951 -0.478554 17 8 0 1.439726 -1.138998 -1.816838 18 1 0 -0.025977 2.775356 0.567956 19 1 0 1.232829 -0.518550 1.747439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354093 0.000000 3 C 2.457350 1.460504 0.000000 4 C 2.849138 2.497843 1.460169 0.000000 5 C 2.429975 2.823760 2.503997 1.459471 0.000000 6 C 1.448607 2.437655 2.861465 2.456966 1.353647 7 H 4.045677 2.699324 2.146876 3.463603 4.643290 8 H 1.090115 2.136621 3.457496 3.938330 3.392282 9 H 2.134605 1.089600 2.183489 3.472113 3.913229 10 C 3.696830 2.461343 1.374495 2.474290 3.772848 11 C 4.213998 3.760491 2.461916 1.368607 2.456432 12 H 3.433332 3.913941 3.476432 2.182346 1.090352 13 H 2.180862 3.397341 3.948238 3.456947 2.138054 14 H 4.923185 4.217034 2.777262 2.170031 3.458315 15 S 4.668142 3.759659 2.810212 3.171243 4.267056 16 O 4.864919 4.191611 2.998832 2.655717 3.704752 17 O 4.438695 3.661426 3.252650 3.825487 4.596247 18 H 4.862563 4.633126 3.451829 2.151172 2.712121 19 H 4.604264 3.445976 2.162591 2.790863 4.228605 6 7 8 9 10 6 C 0.000000 7 H 4.870877 0.000000 8 H 2.180137 4.763096 0.000000 9 H 3.438241 2.444059 2.491022 0.000000 10 C 4.230412 1.082731 4.593580 2.664581 0.000000 11 C 3.692439 3.964886 5.302690 4.633210 2.883594 12 H 2.134761 5.589244 4.305282 5.003298 4.643446 13 H 1.087804 5.930372 2.463574 4.306939 5.316342 14 H 4.614368 3.709381 6.006445 4.920304 2.678320 15 S 4.890897 2.791820 5.550626 4.084464 2.322342 16 O 4.662203 3.700858 5.867587 4.814355 2.865380 17 O 4.867839 3.167773 5.117380 3.814055 3.029381 18 H 4.054811 5.026695 5.925310 5.576785 3.949746 19 H 4.931787 1.800616 5.557779 3.706486 1.083681 11 12 13 14 15 11 C 0.000000 12 H 2.660117 0.000000 13 H 4.590719 2.495608 0.000000 14 H 1.084622 3.721895 5.570451 0.000000 15 S 3.115028 4.886688 5.864420 3.046466 0.000000 16 O 2.099680 4.042657 5.577117 2.154303 1.452058 17 O 4.156262 5.312376 5.739920 4.314068 1.426008 18 H 1.083276 2.464665 4.777868 1.811486 3.812081 19 H 2.693278 4.933737 6.013507 2.094960 2.544456 16 17 18 19 16 O 0.000000 17 O 2.613595 0.000000 18 H 2.528847 4.812244 0.000000 19 H 2.772871 3.623787 3.718278 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513768 -1.175044 -0.230075 2 6 0 -1.423276 -1.403836 0.539373 3 6 0 -0.488746 -0.334190 0.879349 4 6 0 -0.765434 0.998408 0.350465 5 6 0 -1.941355 1.171475 -0.496478 6 6 0 -2.782620 0.144965 -0.762763 7 1 0 0.914782 -1.621154 1.870768 8 1 0 -3.215215 -1.972477 -0.475885 9 1 0 -1.204644 -2.396302 0.932363 10 6 0 0.680820 -0.615687 1.544265 11 6 0 0.126887 2.022225 0.519720 12 1 0 -2.119019 2.169440 -0.898185 13 1 0 -3.668480 0.273584 -1.380847 14 1 0 0.886062 2.043012 1.294075 15 16 0 2.066850 -0.277197 -0.288116 16 8 0 1.762919 1.133344 -0.450817 17 8 0 1.822555 -1.382953 -1.154789 18 1 0 0.053528 2.949925 -0.034788 19 1 0 1.244540 0.136112 2.084064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6598951 0.8106216 0.6882189 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0890435748 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000696 -0.000452 -0.001439 Ang= -0.19 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) = -0.540666108822E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028075 0.000067718 -0.000041713 2 6 0.000089366 0.000043720 0.000021964 3 6 -0.000213978 0.000133740 -0.000255746 4 6 -0.000075136 -0.000257281 0.000025706 5 6 0.000054733 0.000000368 0.000057788 6 6 -0.000009859 -0.000082718 0.000010589 7 1 -0.000019996 -0.000041649 0.000001635 8 1 -0.000008597 -0.000002216 0.000010867 9 1 -0.000039176 -0.000000642 0.000078617 10 6 0.000231677 -0.000231796 -0.000036734 11 6 0.000232046 0.000138732 -0.000062384 12 1 0.000000746 0.000002109 0.000005713 13 1 0.000005932 -0.000001075 -0.000018990 14 1 -0.000070649 0.000057496 0.000157325 15 16 -0.000094111 -0.000191509 0.000091806 16 8 -0.000030634 0.000305027 -0.000068518 17 8 -0.000016970 0.000032108 0.000008560 18 1 0.000002144 -0.000015483 -0.000062012 19 1 -0.000009465 0.000043351 0.000075527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305027 RMS 0.000104924 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 0.000506851 RMS 0.000096277 Search for a saddle point. Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03373 0.00549 0.00808 0.00902 0.01090 Eigenvalues --- 0.01751 0.02035 0.02235 0.02268 0.02348 Eigenvalues --- 0.02752 0.02910 0.03098 0.03616 0.04395 Eigenvalues --- 0.04916 0.06489 0.06897 0.08298 0.08917 Eigenvalues --- 0.10324 0.10713 0.10937 0.11142 0.11222 Eigenvalues --- 0.11313 0.14668 0.14876 0.15039 0.16464 Eigenvalues --- 0.19137 0.25883 0.26218 0.26267 0.26632 Eigenvalues --- 0.27320 0.27459 0.27759 0.28066 0.29851 Eigenvalues --- 0.32851 0.40603 0.42609 0.43090 0.46315 Eigenvalues --- 0.50455 0.63639 0.65479 0.69530 0.72568 Eigenvalues --- 0.99702 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 D28 1 -0.77137 0.31892 0.25929 -0.23243 -0.18555 A28 R18 A25 R7 D17 1 -0.13969 0.13377 0.11936 0.10444 -0.08806 RFO step: Lambda0=1.896253253D-06 Lambda=-3.95342725D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00315841 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000507 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 2.55886 0.00001 0.00000 -0.00011 -0.00011 2.55876 R2 2.73747 -0.00010 0.00000 0.00005 0.00005 2.73752 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75995 -0.00006 0.00000 0.00012 0.00012 2.76007 R5 2.05905 0.00000 0.00000 0.00001 0.00001 2.05906 R6 2.75932 0.00008 0.00000 0.00035 0.00035 2.75967 R7 2.59742 0.00027 0.00000 -0.00028 -0.00028 2.59714 R8 2.75800 -0.00004 0.00000 0.00034 0.00034 2.75834 R9 2.58629 0.00025 0.00000 -0.00035 -0.00035 2.58594 R10 2.55802 0.00002 0.00000 -0.00012 -0.00012 2.55790 R11 2.06047 0.00000 0.00000 0.00003 0.00003 2.06050 R12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R13 2.04606 0.00004 0.00000 0.00000 0.00000 2.04607 R14 2.04786 0.00006 0.00000 0.00008 0.00008 2.04794 R15 2.04964 0.00003 0.00000 -0.00009 -0.00009 2.04955 R16 3.96782 -0.00016 0.00000 0.00752 0.00752 3.97534 R17 2.04710 0.00000 0.00000 -0.00003 -0.00003 2.04707 R18 2.74399 0.00012 0.00000 -0.00032 -0.00032 2.74367 R19 2.69476 -0.00002 0.00000 -0.00008 -0.00008 2.69468 A1 2.10875 -0.00002 0.00000 -0.00011 -0.00011 2.10864 A2 2.12085 0.00001 0.00000 0.00008 0.00008 2.12093 A3 2.05356 0.00001 0.00000 0.00004 0.00004 2.05360 A4 2.12214 0.00005 0.00000 0.00018 0.00018 2.12232 A5 2.11816 -0.00002 0.00000 -0.00006 -0.00006 2.11811 A6 2.04288 -0.00002 0.00000 -0.00012 -0.00012 2.04275 A7 2.05198 -0.00001 0.00000 0.00005 0.00004 2.05203 A8 2.10259 -0.00018 0.00000 -0.00041 -0.00041 2.10219 A9 2.12159 0.00020 0.00000 0.00046 0.00046 2.12205 A10 2.06132 -0.00006 0.00000 -0.00040 -0.00040 2.06092 A11 2.11108 0.00028 0.00000 0.00117 0.00117 2.11225 A12 2.10410 -0.00022 0.00000 -0.00081 -0.00081 2.10329 A13 2.12348 0.00006 0.00000 0.00026 0.00026 2.12374 A14 2.04162 -0.00003 0.00000 -0.00020 -0.00020 2.04142 A15 2.11804 -0.00002 0.00000 -0.00006 -0.00006 2.11798 A16 2.09824 -0.00001 0.00000 0.00003 0.00003 2.09828 A17 2.05762 0.00000 0.00000 -0.00004 -0.00004 2.05758 A18 2.12729 0.00001 0.00000 0.00001 0.00001 2.12731 A19 2.11757 -0.00002 0.00000 0.00010 0.00010 2.11766 A20 2.14304 -0.00004 0.00000 -0.00006 -0.00006 2.14298 A21 1.96235 0.00004 0.00000 0.00040 0.00040 1.96275 A22 2.16396 0.00001 0.00000 0.00015 0.00015 2.16411 A23 1.70537 -0.00017 0.00000 -0.00103 -0.00104 1.70433 A24 2.13315 -0.00001 0.00000 0.00000 0.00000 2.13315 A25 1.36202 0.00018 0.00000 0.00151 0.00151 1.36352 A26 1.97843 0.00000 0.00000 -0.00001 -0.00001 1.97842 A27 1.75046 0.00003 0.00000 -0.00137 -0.00137 1.74909 A28 2.27745 -0.00008 0.00000 -0.00094 -0.00094 2.27651 A29 2.12062 -0.00051 0.00000 -0.00224 -0.00224 2.11837 D1 0.01587 -0.00002 0.00000 -0.00121 -0.00121 0.01466 D2 -3.12558 -0.00004 0.00000 -0.00204 -0.00204 -3.12762 D3 -3.13212 0.00000 0.00000 -0.00038 -0.00038 -3.13250 D4 0.00962 -0.00003 0.00000 -0.00121 -0.00121 0.00841 D5 0.00054 -0.00002 0.00000 -0.00148 -0.00148 -0.00094 D6 3.13431 0.00000 0.00000 -0.00112 -0.00112 3.13318 D7 -3.13490 -0.00003 0.00000 -0.00228 -0.00228 -3.13718 D8 -0.00113 -0.00002 0.00000 -0.00192 -0.00192 -0.00305 D9 -0.00759 0.00005 0.00000 0.00342 0.00342 -0.00417 D10 -3.02414 -0.00001 0.00000 0.00250 0.00251 -3.02163 D11 3.13386 0.00007 0.00000 0.00422 0.00422 3.13808 D12 0.11731 0.00002 0.00000 0.00330 0.00330 0.12062 D13 -0.01568 -0.00004 0.00000 -0.00301 -0.00301 -0.01869 D14 -3.03390 -0.00002 0.00000 -0.00261 -0.00261 -3.03651 D15 2.99942 -0.00002 0.00000 -0.00215 -0.00215 2.99727 D16 -0.01881 0.00001 0.00000 -0.00175 -0.00175 -0.02056 D17 -0.05038 0.00000 0.00000 0.00149 0.00149 -0.04889 D18 -2.79825 0.00006 0.00000 0.00002 0.00002 -2.79823 D19 -3.06185 -0.00003 0.00000 0.00057 0.00057 -3.06128 D20 0.47347 0.00003 0.00000 -0.00090 -0.00090 0.47256 D21 0.03237 0.00001 0.00000 0.00050 0.00050 0.03287 D22 -3.12013 0.00001 0.00000 0.00062 0.00062 -3.11951 D23 3.05111 0.00002 0.00000 0.00025 0.00025 3.05136 D24 -0.10139 0.00002 0.00000 0.00037 0.00037 -0.10102 D25 -0.37650 -0.00008 0.00000 0.00125 0.00125 -0.37525 D26 1.03262 0.00002 0.00000 0.00239 0.00239 1.03501 D27 2.90652 -0.00006 0.00000 -0.00002 -0.00002 2.90650 D28 2.89147 -0.00007 0.00000 0.00163 0.00163 2.89310 D29 -1.98259 0.00003 0.00000 0.00277 0.00277 -1.97983 D30 -0.10869 -0.00005 0.00000 0.00036 0.00036 -0.10833 D31 -0.02506 0.00002 0.00000 0.00179 0.00179 -0.02327 D32 3.12467 0.00000 0.00000 0.00142 0.00142 3.12609 D33 3.12792 0.00002 0.00000 0.00167 0.00167 3.12958 D34 -0.00554 0.00001 0.00000 0.00129 0.00129 -0.00424 D35 -0.69955 -0.00002 0.00000 0.00162 0.00162 -0.69793 D36 1.45112 0.00002 0.00000 0.00198 0.00198 1.45311 D37 -2.87861 0.00004 0.00000 0.00235 0.00234 -2.87626 D38 1.78278 -0.00002 0.00000 -0.00160 -0.00160 1.78117 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.011641 0.001800 NO RMS Displacement 0.003160 0.001200 NO Predicted change in Energy=-1.028526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777763 -1.106074 -0.435201 2 6 0 -1.632660 -1.549173 0.135602 3 6 0 -0.623666 -0.624121 0.644985 4 6 0 -0.889449 0.805758 0.512941 5 6 0 -2.129503 1.216898 -0.138064 6 6 0 -3.035449 0.312324 -0.577604 7 1 0 0.807574 -2.152802 1.117685 8 1 0 -3.533746 -1.797674 -0.807398 9 1 0 -1.423996 -2.613935 0.235521 10 6 0 0.588946 -1.092712 1.090888 11 6 0 0.057227 1.733439 0.853222 12 1 0 -2.299554 2.288509 -0.245928 13 1 0 -3.967112 0.615306 -1.050423 14 1 0 0.885298 1.536370 1.525355 15 16 0 1.810423 -0.303797 -0.724621 16 8 0 1.557480 1.104947 -0.480802 17 8 0 1.434216 -1.134825 -1.820628 18 1 0 -0.027365 2.775610 0.570058 19 1 0 1.233811 -0.520304 1.747356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354036 0.000000 3 C 2.457480 1.460568 0.000000 4 C 2.849526 2.498089 1.460353 0.000000 5 C 2.429965 2.823631 2.504009 1.459649 0.000000 6 C 1.448631 2.437549 2.861529 2.457250 1.353584 7 H 4.044964 2.698814 2.146802 3.463911 4.643081 8 H 1.090115 2.136616 3.457630 3.938712 3.392278 9 H 2.134525 1.089607 2.183471 3.472319 3.913130 10 C 3.696465 2.460988 1.374349 2.474644 3.772875 11 C 4.214266 3.761149 2.462737 1.368423 2.455861 12 H 3.433322 3.913837 3.476456 2.182391 1.090368 13 H 2.180870 3.397247 3.948318 3.457222 2.138018 14 H 4.923850 4.218069 2.778443 2.169909 3.458041 15 S 4.666782 3.761086 2.811266 3.170486 4.263751 16 O 4.866726 4.195390 3.002411 2.657913 3.704571 17 O 4.434072 3.661181 3.251914 3.822411 4.589304 18 H 4.862376 4.633516 3.452443 2.150992 2.711088 19 H 4.604281 3.445719 2.162458 2.791139 4.229014 6 7 8 9 10 6 C 0.000000 7 H 4.870285 0.000000 8 H 2.180182 4.762259 0.000000 9 H 3.438160 2.443514 2.490985 0.000000 10 C 4.230157 1.082731 4.593152 2.664151 0.000000 11 C 3.692083 3.966842 5.302971 4.634138 2.885540 12 H 2.134680 5.589180 4.305272 5.003235 4.643616 13 H 1.087820 5.929649 2.463602 4.306865 5.316032 14 H 4.614432 3.712442 6.007123 4.921538 2.681168 15 S 4.887094 2.796180 5.549654 4.089019 2.326041 16 O 4.661825 3.705462 5.869621 4.819999 2.870187 17 O 4.859758 3.172166 5.113379 3.819017 3.032026 18 H 4.053822 5.028545 5.925117 5.577605 3.951584 19 H 4.932067 1.800893 5.557701 3.705789 1.083722 11 12 13 14 15 11 C 0.000000 12 H 2.659070 0.000000 13 H 4.590141 2.495510 0.000000 14 H 1.084573 3.721081 5.570357 0.000000 15 S 3.116667 4.882736 5.859249 3.050321 0.000000 16 O 2.103659 4.041373 5.575422 2.159310 1.451890 17 O 4.156021 5.304709 5.729792 4.316502 1.425963 18 H 1.083262 2.462913 4.776450 1.811425 3.812663 19 H 2.695029 4.934297 6.013882 2.097773 2.547553 16 17 18 19 16 O 0.000000 17 O 2.612834 0.000000 18 H 2.531236 4.810727 0.000000 19 H 2.776849 3.626059 3.720167 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514199 -1.172472 -0.231088 2 6 0 -1.426169 -1.402181 0.541464 3 6 0 -0.489491 -0.334246 0.881182 4 6 0 -0.763633 0.998990 0.352069 5 6 0 -1.937416 1.172912 -0.497966 6 6 0 -2.779045 0.147330 -0.766354 7 1 0 0.910782 -1.624345 1.872967 8 1 0 -3.216988 -1.968712 -0.476936 9 1 0 -1.211500 -2.394105 0.938009 10 6 0 0.678828 -0.618267 1.546912 11 6 0 0.128248 2.022681 0.522904 12 1 0 -2.112980 2.171008 -0.900315 13 1 0 -3.662482 0.276550 -1.387798 14 1 0 0.886617 2.043221 1.297987 15 16 0 2.065953 -0.279344 -0.289248 16 8 0 1.766630 1.132145 -0.450766 17 8 0 1.816929 -1.382814 -1.157413 18 1 0 0.056027 2.950266 -0.031919 19 1 0 1.244064 0.132492 2.086656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573643 0.8108153 0.6888310 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0597645811 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 0.000106 0.000612 Ang= -0.08 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) = -0.540787670337E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012810 -0.000014805 0.000002783 2 6 -0.000009508 -0.000001453 -0.000031991 3 6 0.000109496 -0.000017119 -0.000075595 4 6 0.000049462 0.000023787 0.000013631 5 6 -0.000021260 -0.000005489 0.000008754 6 6 0.000000438 0.000018030 0.000009524 7 1 0.000020648 0.000011270 -0.000034578 8 1 -0.000002882 0.000000809 0.000003156 9 1 -0.000013067 0.000000789 0.000029453 10 6 -0.000118168 -0.000038433 0.000085848 11 6 -0.000029352 -0.000010107 0.000054945 12 1 0.000005953 0.000000427 -0.000010787 13 1 -0.000001039 -0.000000856 0.000001338 14 1 -0.000013418 0.000007590 0.000003083 15 16 -0.000100862 0.000037122 0.000032565 16 8 0.000043487 -0.000039995 -0.000020236 17 8 0.000028094 0.000012910 0.000035918 18 1 -0.000000859 -0.000009399 -0.000029351 19 1 0.000040026 0.000024921 -0.000078460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118168 RMS 0.000037875 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 0.000225782 RMS 0.000039247 Search for a saddle point. Step number 18 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03456 0.00492 0.00795 0.00884 0.01092 Eigenvalues --- 0.01724 0.02043 0.02225 0.02272 0.02312 Eigenvalues --- 0.02725 0.02885 0.03083 0.03530 0.04313 Eigenvalues --- 0.04978 0.06496 0.07001 0.08310 0.08919 Eigenvalues --- 0.10323 0.10715 0.10937 0.11143 0.11222 Eigenvalues --- 0.11335 0.14711 0.14875 0.15040 0.16462 Eigenvalues --- 0.19288 0.25887 0.26218 0.26267 0.26630 Eigenvalues --- 0.27314 0.27462 0.27752 0.28066 0.29865 Eigenvalues --- 0.32850 0.40604 0.42605 0.43203 0.46402 Eigenvalues --- 0.50418 0.63639 0.65463 0.69510 0.72463 Eigenvalues --- 0.98319 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 D28 1 -0.76445 0.32536 0.26465 -0.22971 -0.18399 A28 R18 A25 R7 D17 1 -0.14006 0.13454 0.11903 0.10516 -0.09380 RFO step: Lambda0=2.094726666D-08 Lambda=-4.86470368D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129094 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55876 -0.00001 0.00000 0.00001 0.00001 2.55876 R2 2.73752 0.00001 0.00000 -0.00001 -0.00001 2.73751 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76007 0.00001 0.00000 -0.00002 -0.00002 2.76005 R5 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05905 R6 2.75967 0.00002 0.00000 -0.00007 -0.00007 2.75960 R7 2.59714 -0.00006 0.00000 0.00000 0.00000 2.59714 R8 2.75834 0.00001 0.00000 -0.00002 -0.00002 2.75832 R9 2.58594 -0.00003 0.00000 0.00004 0.00004 2.58598 R10 2.55790 -0.00001 0.00000 0.00001 0.00001 2.55791 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04607 -0.00001 0.00000 -0.00001 -0.00001 2.04605 R14 2.04794 -0.00001 0.00000 0.00001 0.00001 2.04795 R15 2.04955 -0.00001 0.00000 -0.00005 -0.00005 2.04950 R16 3.97534 -0.00005 0.00000 -0.00107 -0.00107 3.97427 R17 2.04707 0.00000 0.00000 0.00002 0.00002 2.04709 R18 2.74367 -0.00007 0.00000 0.00000 0.00000 2.74367 R19 2.69468 -0.00004 0.00000 -0.00004 -0.00004 2.69464 A1 2.10864 0.00000 0.00000 -0.00001 -0.00001 2.10863 A2 2.12093 0.00000 0.00000 0.00001 0.00001 2.12094 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 A4 2.12232 0.00000 0.00000 -0.00001 -0.00001 2.12231 A5 2.11811 0.00000 0.00000 0.00002 0.00002 2.11812 A6 2.04275 0.00000 0.00000 0.00000 0.00000 2.04275 A7 2.05203 0.00000 0.00000 0.00003 0.00003 2.05205 A8 2.10219 -0.00001 0.00000 0.00008 0.00008 2.10227 A9 2.12205 0.00001 0.00000 -0.00007 -0.00007 2.12198 A10 2.06092 -0.00001 0.00000 -0.00002 -0.00002 2.06091 A11 2.11225 0.00002 0.00000 0.00002 0.00002 2.11227 A12 2.10329 -0.00001 0.00000 -0.00001 -0.00001 2.10327 A13 2.12374 0.00001 0.00000 0.00000 0.00000 2.12374 A14 2.04142 0.00000 0.00000 0.00001 0.00001 2.04143 A15 2.11798 0.00000 0.00000 -0.00001 -0.00001 2.11797 A16 2.09828 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05758 0.00000 0.00000 0.00000 0.00000 2.05758 A18 2.12731 0.00000 0.00000 0.00000 0.00000 2.12731 A19 2.11766 0.00002 0.00000 0.00002 0.00002 2.11769 A20 2.14298 0.00002 0.00000 0.00009 0.00009 2.14306 A21 1.96275 0.00000 0.00000 0.00006 0.00006 1.96281 A22 2.16411 0.00001 0.00000 0.00003 0.00003 2.16414 A23 1.70433 -0.00008 0.00000 0.00000 0.00000 1.70434 A24 2.13315 -0.00001 0.00000 -0.00013 -0.00013 2.13303 A25 1.36352 -0.00001 0.00000 0.00041 0.00041 1.36393 A26 1.97842 0.00001 0.00000 0.00013 0.00013 1.97855 A27 1.74909 0.00008 0.00000 -0.00064 -0.00064 1.74845 A28 2.27651 0.00005 0.00000 0.00021 0.00021 2.27672 A29 2.11837 -0.00023 0.00000 0.00017 0.00017 2.11855 D1 0.01466 0.00000 0.00000 -0.00023 -0.00023 0.01443 D2 -3.12762 0.00000 0.00000 -0.00077 -0.00077 -3.12839 D3 -3.13250 0.00000 0.00000 0.00000 0.00000 -3.13250 D4 0.00841 0.00000 0.00000 -0.00054 -0.00054 0.00787 D5 -0.00094 -0.00001 0.00000 -0.00070 -0.00070 -0.00164 D6 3.13318 -0.00001 0.00000 -0.00064 -0.00064 3.13254 D7 -3.13718 -0.00001 0.00000 -0.00093 -0.00093 -3.13810 D8 -0.00305 0.00000 0.00000 -0.00087 -0.00087 -0.00392 D9 -0.00417 0.00002 0.00000 0.00148 0.00148 -0.00270 D10 -3.02163 0.00002 0.00000 0.00114 0.00114 -3.02049 D11 3.13808 0.00002 0.00000 0.00199 0.00199 3.14007 D12 0.12062 0.00003 0.00000 0.00166 0.00166 0.12228 D13 -0.01869 -0.00003 0.00000 -0.00179 -0.00179 -0.02048 D14 -3.03651 -0.00003 0.00000 -0.00176 -0.00176 -3.03828 D15 2.99727 -0.00004 0.00000 -0.00144 -0.00144 2.99583 D16 -0.02056 -0.00004 0.00000 -0.00141 -0.00141 -0.02197 D17 -0.04889 0.00003 0.00000 0.00105 0.00105 -0.04784 D18 -2.79823 -0.00008 0.00000 0.00050 0.00050 -2.79772 D19 -3.06128 0.00004 0.00000 0.00069 0.00069 -3.06059 D20 0.47256 -0.00008 0.00000 0.00015 0.00015 0.47271 D21 0.03287 0.00003 0.00000 0.00095 0.00095 0.03382 D22 -3.11951 0.00002 0.00000 0.00096 0.00096 -3.11855 D23 3.05136 0.00003 0.00000 0.00092 0.00092 3.05228 D24 -0.10102 0.00002 0.00000 0.00094 0.00094 -0.10009 D25 -0.37525 -0.00002 0.00000 -0.00030 -0.00030 -0.37555 D26 1.03501 -0.00009 0.00000 0.00019 0.00019 1.03520 D27 2.90650 -0.00006 0.00000 -0.00064 -0.00064 2.90586 D28 2.89310 -0.00002 0.00000 -0.00027 -0.00027 2.89283 D29 -1.97983 -0.00009 0.00000 0.00022 0.00022 -1.97961 D30 -0.10833 -0.00005 0.00000 -0.00061 -0.00061 -0.10894 D31 -0.02327 0.00000 0.00000 0.00032 0.00032 -0.02295 D32 3.12609 -0.00001 0.00000 0.00026 0.00026 3.12635 D33 3.12958 0.00001 0.00000 0.00030 0.00030 3.12988 D34 -0.00424 0.00000 0.00000 0.00024 0.00024 -0.00400 D35 -0.69793 -0.00003 0.00000 0.00085 0.00085 -0.69708 D36 1.45311 0.00000 0.00000 0.00089 0.00089 1.45399 D37 -2.87626 -0.00001 0.00000 0.00117 0.00117 -2.87510 D38 1.78117 0.00002 0.00000 -0.00027 -0.00027 1.78090 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.004960 0.001800 NO RMS Displacement 0.001291 0.001200 NO Predicted change in Energy=-2.327638D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778218 -1.106187 -0.434541 2 6 0 -1.633299 -1.549351 0.136586 3 6 0 -0.623663 -0.624340 0.644738 4 6 0 -0.889408 0.805520 0.512819 5 6 0 -2.129047 1.216721 -0.138913 6 6 0 -3.035155 0.312209 -0.578260 7 1 0 0.808148 -2.152972 1.115892 8 1 0 -3.534699 -1.797734 -0.805826 9 1 0 -1.425495 -2.614121 0.238146 10 6 0 0.589272 -1.092924 1.089764 11 6 0 0.057011 1.733205 0.853882 12 1 0 -2.298666 2.288330 -0.247508 13 1 0 -3.966416 0.615241 -1.051837 14 1 0 0.884509 1.536165 1.526687 15 16 0 1.810305 -0.303072 -0.724341 16 8 0 1.557598 1.105488 -0.479236 17 8 0 1.434578 -1.133133 -1.821220 18 1 0 -0.027296 2.775298 0.570305 19 1 0 1.234652 -0.520600 1.745809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354039 0.000000 3 C 2.457464 1.460558 0.000000 4 C 2.849512 2.498068 1.460316 0.000000 5 C 2.429964 2.823619 2.503956 1.459639 0.000000 6 C 1.448627 2.437542 2.861493 2.457242 1.353588 7 H 4.044950 2.698900 2.146808 3.463823 4.642896 8 H 1.090116 2.136623 3.457618 3.938695 3.392281 9 H 2.134533 1.089601 2.183456 3.472287 3.913120 10 C 3.696440 2.461035 1.374347 2.474561 3.772713 11 C 4.214345 3.761228 2.462737 1.368442 2.455860 12 H 3.433322 3.913826 3.476404 2.182391 1.090371 13 H 2.180868 3.397241 3.948282 3.457214 2.138021 14 H 4.923821 4.218074 2.778525 2.169920 3.458004 15 S 4.667282 3.762023 2.811013 3.169857 4.262745 16 O 4.867525 4.196335 3.002252 2.657441 3.703990 17 O 4.435228 3.663074 3.252104 3.821914 4.588180 18 H 4.862429 4.633567 3.452351 2.150946 2.710998 19 H 4.604342 3.445732 2.162511 2.791145 4.229058 6 7 8 9 10 6 C 0.000000 7 H 4.870138 0.000000 8 H 2.180181 4.762301 0.000000 9 H 3.438158 2.443820 2.491005 0.000000 10 C 4.230033 1.082724 4.593164 2.664316 0.000000 11 C 3.692120 3.966766 5.303069 4.634242 2.885472 12 H 2.134682 5.588946 4.305277 5.003230 4.643421 13 H 1.087819 5.929462 2.463604 4.306868 5.315880 14 H 4.614395 3.712724 6.007071 4.921517 2.681451 15 S 4.886553 2.795158 5.550651 4.091177 2.325030 16 O 4.661810 3.704547 5.870847 4.821718 2.869221 17 O 4.859267 3.171610 5.115314 3.822869 3.031499 18 H 4.053792 5.028268 5.925220 5.577735 3.951346 19 H 4.932152 1.800927 5.557753 3.705706 1.083727 11 12 13 14 15 11 C 0.000000 12 H 2.659030 0.000000 13 H 4.590161 2.495509 0.000000 14 H 1.084548 3.721038 5.570311 0.000000 15 S 3.116288 4.881227 5.858418 3.050741 0.000000 16 O 2.103091 4.040245 5.575208 2.159226 1.451888 17 O 4.155690 5.302838 5.728831 4.316968 1.425944 18 H 1.083273 2.462738 4.776386 1.811492 3.811726 19 H 2.694812 4.934343 6.013989 2.097832 2.545650 16 17 18 19 16 O 0.000000 17 O 2.612945 0.000000 18 H 2.530156 4.809606 0.000000 19 H 2.774757 3.624757 3.719848 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515286 -1.171372 -0.230790 2 6 0 -1.427590 -1.401782 0.542028 3 6 0 -0.489626 -0.334720 0.880895 4 6 0 -0.763083 0.998790 0.352222 5 6 0 -1.936288 1.173376 -0.498457 6 6 0 -2.778600 0.148374 -0.766940 7 1 0 0.910730 -1.626073 1.870942 8 1 0 -3.219052 -1.966940 -0.476017 9 1 0 -1.214434 -2.393520 0.939836 10 6 0 0.678959 -0.619681 1.545753 11 6 0 0.128963 2.022200 0.524031 12 1 0 -2.110854 2.171478 -0.901231 13 1 0 -3.661493 0.278041 -1.389063 14 1 0 0.886696 2.042365 1.299710 15 16 0 2.065666 -0.279755 -0.289256 16 8 0 1.767143 1.132089 -0.449138 17 8 0 1.816658 -1.382172 -1.158731 18 1 0 0.057529 2.949781 -0.030922 19 1 0 1.245115 0.130503 2.085343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576299 0.8107852 0.6888791 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0671253693 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000224 0.000017 0.000174 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) = -0.540814672280E-02 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004460 0.000005433 0.000000913 2 6 0.000010095 0.000002895 -0.000009621 3 6 -0.000002672 0.000019039 -0.000058301 4 6 -0.000004404 -0.000030541 0.000003726 5 6 -0.000001206 -0.000000575 0.000016091 6 6 -0.000001289 -0.000005933 -0.000001087 7 1 0.000002036 -0.000004409 -0.000004841 8 1 -0.000000870 0.000000747 0.000000305 9 1 -0.000001051 0.000000572 0.000005491 10 6 -0.000007501 -0.000053598 0.000049539 11 6 0.000053763 0.000009267 -0.000024226 12 1 0.000005338 -0.000000047 -0.000009646 13 1 -0.000003520 -0.000000491 0.000006678 14 1 -0.000012832 0.000007591 0.000025740 15 16 -0.000046035 -0.000015419 0.000007743 16 8 -0.000003384 0.000044319 -0.000002645 17 8 0.000009697 0.000005234 0.000015008 18 1 -0.000005306 -0.000000734 -0.000005664 19 1 0.000013602 0.000016652 -0.000015203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058301 RMS 0.000019138 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 0.000119087 RMS 0.000018954 Search for a saddle point. Step number 19 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03415 0.00543 0.00783 0.00905 0.01092 Eigenvalues --- 0.01791 0.02038 0.02187 0.02278 0.02282 Eigenvalues --- 0.02689 0.02867 0.03066 0.03450 0.04152 Eigenvalues --- 0.04935 0.06495 0.07050 0.08309 0.08921 Eigenvalues --- 0.10323 0.10717 0.10937 0.11145 0.11222 Eigenvalues --- 0.11390 0.14735 0.14875 0.15041 0.16460 Eigenvalues --- 0.19425 0.25888 0.26218 0.26267 0.26628 Eigenvalues --- 0.27310 0.27465 0.27745 0.28066 0.29856 Eigenvalues --- 0.32831 0.40605 0.42597 0.43297 0.46486 Eigenvalues --- 0.50394 0.63639 0.65446 0.69501 0.72385 Eigenvalues --- 0.97594 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 D28 1 -0.77753 0.30715 0.25743 -0.23208 -0.18799 A28 R18 A25 R7 R6 1 -0.13214 0.13204 0.12646 0.10308 -0.08539 RFO step: Lambda0=3.257144001D-08 Lambda=-1.59719562D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053690 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55876 0.00000 0.00000 -0.00002 -0.00002 2.55874 R2 2.73751 -0.00001 0.00000 0.00001 0.00001 2.73752 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76005 0.00000 0.00000 0.00004 0.00004 2.76009 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75960 0.00002 0.00000 0.00005 0.00005 2.75965 R7 2.59714 0.00003 0.00000 -0.00009 -0.00009 2.59705 R8 2.75832 0.00000 0.00000 0.00003 0.00003 2.75835 R9 2.58598 0.00004 0.00000 -0.00002 -0.00002 2.58597 R10 2.55791 0.00000 0.00000 -0.00002 -0.00002 2.55790 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04605 0.00000 0.00000 -0.00002 -0.00002 2.04603 R14 2.04795 0.00001 0.00000 0.00000 0.00000 2.04795 R15 2.04950 0.00000 0.00000 0.00000 0.00000 2.04949 R16 3.97427 -0.00005 0.00000 0.00056 0.00056 3.97483 R17 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 R18 2.74367 0.00000 0.00000 -0.00008 -0.00008 2.74359 R19 2.69464 -0.00002 0.00000 -0.00008 -0.00008 2.69456 A1 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A2 2.12094 0.00000 0.00000 0.00002 0.00002 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12231 0.00001 0.00000 0.00002 0.00002 2.12232 A5 2.11812 0.00000 0.00000 0.00002 0.00002 2.11814 A6 2.04275 -0.00001 0.00000 -0.00004 -0.00004 2.04272 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10227 -0.00003 0.00000 -0.00003 -0.00003 2.10224 A9 2.12198 0.00004 0.00000 0.00010 0.00010 2.12208 A10 2.06091 -0.00001 0.00000 -0.00004 -0.00004 2.06086 A11 2.11227 0.00005 0.00000 0.00015 0.00015 2.11243 A12 2.10327 -0.00004 0.00000 -0.00009 -0.00009 2.10318 A13 2.12374 0.00001 0.00000 0.00003 0.00003 2.12376 A14 2.04143 -0.00001 0.00000 -0.00002 -0.00002 2.04141 A15 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09828 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12731 0.00000 0.00000 0.00001 0.00001 2.12731 A19 2.11769 0.00000 0.00000 0.00011 0.00011 2.11780 A20 2.14306 0.00000 0.00000 0.00007 0.00007 2.14314 A21 1.96281 0.00001 0.00000 0.00018 0.00018 1.96299 A22 2.16414 0.00000 0.00000 0.00001 0.00001 2.16415 A23 1.70434 -0.00003 0.00000 -0.00013 -0.00013 1.70420 A24 2.13303 0.00000 0.00000 -0.00003 -0.00003 2.13300 A25 1.36393 0.00003 0.00000 0.00059 0.00059 1.36452 A26 1.97855 0.00000 0.00000 -0.00001 -0.00001 1.97854 A27 1.74845 0.00002 0.00000 -0.00022 -0.00022 1.74823 A28 2.27672 0.00002 0.00000 0.00014 0.00014 2.27687 A29 2.11855 -0.00012 0.00000 -0.00040 -0.00040 2.11815 D1 0.01443 0.00000 0.00000 0.00013 0.00013 0.01455 D2 -3.12839 0.00000 0.00000 -0.00023 -0.00023 -3.12862 D3 -3.13250 0.00000 0.00000 0.00017 0.00017 -3.13233 D4 0.00787 0.00000 0.00000 -0.00018 -0.00018 0.00769 D5 -0.00164 0.00000 0.00000 -0.00019 -0.00019 -0.00184 D6 3.13254 0.00000 0.00000 -0.00016 -0.00016 3.13238 D7 -3.13810 0.00000 0.00000 -0.00024 -0.00024 -3.13834 D8 -0.00392 0.00000 0.00000 -0.00021 -0.00021 -0.00412 D9 -0.00270 0.00000 0.00000 0.00021 0.00021 -0.00249 D10 -3.02049 -0.00001 0.00000 -0.00038 -0.00038 -3.02087 D11 3.14007 0.00001 0.00000 0.00055 0.00055 3.14062 D12 0.12228 -0.00001 0.00000 -0.00004 -0.00004 0.12223 D13 -0.02048 0.00000 0.00000 -0.00047 -0.00047 -0.02095 D14 -3.03828 0.00000 0.00000 -0.00061 -0.00061 -3.03889 D15 2.99583 0.00000 0.00000 0.00012 0.00012 2.99595 D16 -0.02197 0.00000 0.00000 -0.00002 -0.00002 -0.02199 D17 -0.04784 0.00001 0.00000 0.00071 0.00071 -0.04713 D18 -2.79772 -0.00002 0.00000 -0.00046 -0.00046 -2.79819 D19 -3.06059 0.00000 0.00000 0.00010 0.00010 -3.06050 D20 0.47271 -0.00003 0.00000 -0.00108 -0.00108 0.47163 D21 0.03382 0.00000 0.00000 0.00042 0.00042 0.03424 D22 -3.11855 0.00000 0.00000 0.00055 0.00055 -3.11800 D23 3.05228 0.00001 0.00000 0.00058 0.00058 3.05286 D24 -0.10009 0.00001 0.00000 0.00071 0.00071 -0.09938 D25 -0.37555 -0.00001 0.00000 0.00003 0.00003 -0.37552 D26 1.03520 0.00000 0.00000 0.00065 0.00065 1.03585 D27 2.90586 -0.00001 0.00000 0.00027 0.00027 2.90613 D28 2.89283 -0.00001 0.00000 -0.00012 -0.00012 2.89271 D29 -1.97961 0.00000 0.00000 0.00050 0.00050 -1.97910 D30 -0.10894 -0.00001 0.00000 0.00013 0.00013 -0.10882 D31 -0.02295 0.00000 0.00000 -0.00009 -0.00009 -0.02304 D32 3.12635 -0.00001 0.00000 -0.00012 -0.00012 3.12622 D33 3.12988 0.00000 0.00000 -0.00022 -0.00022 3.12966 D34 -0.00400 0.00000 0.00000 -0.00026 -0.00026 -0.00426 D35 -0.69708 0.00000 0.00000 -0.00002 -0.00002 -0.69710 D36 1.45399 0.00000 0.00000 0.00003 0.00003 1.45402 D37 -2.87510 0.00001 0.00000 0.00012 0.00012 -2.87497 D38 1.78090 0.00001 0.00000 0.00029 0.00029 1.78120 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001635 0.001800 YES RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-6.357420D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1031 -DE/DX = -0.0001 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4519 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8158 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5207 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6628 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5992 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3596 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0412 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.574 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4513 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5805 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0813 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0244 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5087 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6811 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9653 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3506 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2223 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8906 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8857 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3346 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7885 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4609 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9961 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6513 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2134 -DE/DX = 0.0 ! ! A25 A(14,11,16) 78.1473 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3626 -DE/DX = 0.0 ! ! A27 A(16,11,18) 100.1788 -DE/DX = 0.0 ! ! A28 A(16,15,17) 130.4466 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.3838 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.8266 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2434 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.479 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0942 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4815 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.8001 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2244 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1545 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.0613 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9127 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.0059 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1734 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0806 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6484 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2588 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7411 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.2978 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.359 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 27.0843 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9375 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6798 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.8828 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.7345 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5173 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 59.3126 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4936 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7471 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -113.423 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.242 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3151 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1265 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3291 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2292 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -39.9399 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 83.3076 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) -164.7308 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) 102.0383 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778218 -1.106187 -0.434541 2 6 0 -1.633299 -1.549351 0.136586 3 6 0 -0.623663 -0.624340 0.644738 4 6 0 -0.889408 0.805520 0.512819 5 6 0 -2.129047 1.216721 -0.138913 6 6 0 -3.035155 0.312209 -0.578260 7 1 0 0.808148 -2.152972 1.115892 8 1 0 -3.534699 -1.797734 -0.805826 9 1 0 -1.425495 -2.614121 0.238146 10 6 0 0.589272 -1.092924 1.089764 11 6 0 0.057011 1.733205 0.853882 12 1 0 -2.298666 2.288330 -0.247508 13 1 0 -3.966416 0.615241 -1.051837 14 1 0 0.884509 1.536165 1.526687 15 16 0 1.810305 -0.303072 -0.724341 16 8 0 1.557598 1.105488 -0.479236 17 8 0 1.434578 -1.133133 -1.821220 18 1 0 -0.027296 2.775298 0.570305 19 1 0 1.234652 -0.520600 1.745809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354039 0.000000 3 C 2.457464 1.460558 0.000000 4 C 2.849512 2.498068 1.460316 0.000000 5 C 2.429964 2.823619 2.503956 1.459639 0.000000 6 C 1.448627 2.437542 2.861493 2.457242 1.353588 7 H 4.044950 2.698900 2.146808 3.463823 4.642896 8 H 1.090116 2.136623 3.457618 3.938695 3.392281 9 H 2.134533 1.089601 2.183456 3.472287 3.913120 10 C 3.696440 2.461035 1.374347 2.474561 3.772713 11 C 4.214345 3.761228 2.462737 1.368442 2.455860 12 H 3.433322 3.913826 3.476404 2.182391 1.090371 13 H 2.180868 3.397241 3.948282 3.457214 2.138021 14 H 4.923821 4.218074 2.778525 2.169920 3.458004 15 S 4.667282 3.762023 2.811013 3.169857 4.262745 16 O 4.867525 4.196335 3.002252 2.657441 3.703990 17 O 4.435228 3.663074 3.252104 3.821914 4.588180 18 H 4.862429 4.633567 3.452351 2.150946 2.710998 19 H 4.604342 3.445732 2.162511 2.791145 4.229058 6 7 8 9 10 6 C 0.000000 7 H 4.870138 0.000000 8 H 2.180181 4.762301 0.000000 9 H 3.438158 2.443820 2.491005 0.000000 10 C 4.230033 1.082724 4.593164 2.664316 0.000000 11 C 3.692120 3.966766 5.303069 4.634242 2.885472 12 H 2.134682 5.588946 4.305277 5.003230 4.643421 13 H 1.087819 5.929462 2.463604 4.306868 5.315880 14 H 4.614395 3.712724 6.007071 4.921517 2.681451 15 S 4.886553 2.795158 5.550651 4.091177 2.325030 16 O 4.661810 3.704547 5.870847 4.821718 2.869221 17 O 4.859267 3.171610 5.115314 3.822869 3.031499 18 H 4.053792 5.028268 5.925220 5.577735 3.951346 19 H 4.932152 1.800927 5.557753 3.705706 1.083727 11 12 13 14 15 11 C 0.000000 12 H 2.659030 0.000000 13 H 4.590161 2.495509 0.000000 14 H 1.084548 3.721038 5.570311 0.000000 15 S 3.116288 4.881227 5.858418 3.050741 0.000000 16 O 2.103091 4.040245 5.575208 2.159226 1.451888 17 O 4.155690 5.302838 5.728831 4.316968 1.425944 18 H 1.083273 2.462738 4.776386 1.811492 3.811726 19 H 2.694812 4.934343 6.013989 2.097832 2.545650 16 17 18 19 16 O 0.000000 17 O 2.612945 0.000000 18 H 2.530156 4.809606 0.000000 19 H 2.774757 3.624757 3.719848 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515286 -1.171372 -0.230790 2 6 0 -1.427590 -1.401782 0.542028 3 6 0 -0.489626 -0.334720 0.880895 4 6 0 -0.763083 0.998790 0.352222 5 6 0 -1.936288 1.173376 -0.498457 6 6 0 -2.778600 0.148374 -0.766940 7 1 0 0.910730 -1.626073 1.870942 8 1 0 -3.219052 -1.966940 -0.476017 9 1 0 -1.214434 -2.393520 0.939836 10 6 0 0.678959 -0.619681 1.545753 11 6 0 0.128963 2.022200 0.524031 12 1 0 -2.110854 2.171478 -0.901231 13 1 0 -3.661493 0.278041 -1.389063 14 1 0 0.886696 2.042365 1.299710 15 16 0 2.065666 -0.279755 -0.289256 16 8 0 1.767143 1.132089 -0.449138 17 8 0 1.816658 -1.382172 -1.158731 18 1 0 0.057529 2.949781 -0.030922 19 1 0 1.245115 0.130503 2.085343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576299 0.8107852 0.6888791 ********************************************************************** 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 -- -1.16682 -1.09743 -1.08145 -1.01591 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84635 -0.77305 -0.74640 -0.71333 Alpha occ. eigenvalues -- -0.63302 -0.61062 -0.59128 -0.56407 -0.54221 Alpha occ. eigenvalues -- -0.53457 -0.52716 -0.51712 -0.51027 -0.49624 Alpha occ. eigenvalues -- -0.47865 -0.45414 -0.43956 -0.43350 -0.42438 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03551 -0.00809 0.02272 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09320 0.10418 0.14091 0.14310 0.15865 Alpha virt. eigenvalues -- 0.16927 0.18166 0.18730 0.19369 0.20679 Alpha virt. eigenvalues -- 0.20816 0.21281 0.21433 0.21469 0.22318 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23313 0.28454 0.29398 Alpha virt. eigenvalues -- 0.30003 0.30516 0.33595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058188 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243121 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808199 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141968 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079215 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209092 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.826397 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838197 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529916 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101332 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856480 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846385 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848826 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808239 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645661 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.622104 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852595 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826634 Mulliken charges: 1 1 C -0.058188 2 C -0.243121 3 C 0.191801 4 C -0.141968 5 C -0.079215 6 C -0.209092 7 H 0.173603 8 H 0.142547 9 H 0.161803 10 C -0.529916 11 C -0.101332 12 H 0.143520 13 H 0.153615 14 H 0.151174 15 S 1.191761 16 O -0.645661 17 O -0.622104 18 H 0.147405 19 H 0.173366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084359 2 C -0.081318 3 C 0.191801 4 C -0.141968 5 C 0.064305 6 C -0.055477 10 C -0.182947 11 C 0.197247 15 S 1.191761 16 O -0.645661 17 O -0.622104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4358 Y= 1.3987 Z= 2.4980 Tot= 2.8959 N-N= 3.410671253693D+02 E-N=-6.107149095024D+02 KE=-3.438844078248D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C8H8O2S1|SR2815|22-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.7782176878,-1.1061874544,-0 .4345414684|C,-1.6332986636,-1.5493512139,0.1365864623|C,-0.6236629005 ,-0.6243396943,0.6447382449|C,-0.8894082605,0.8055201398,0.5128188045| C,-2.1290468876,1.2167214027,-0.1389133125|C,-3.0351549408,0.312208854 ,-0.5782604972|H,0.8081480352,-2.1529720735,1.1158917858|H,-3.53469897 02,-1.7977335409,-0.8058261408|H,-1.4254949372,-2.6141206081,0.2381456 5|C,0.5892723691,-1.0929237025,1.0897635507|C,0.0570112573,1.733205111 9,0.8538815256|H,-2.2986660749,2.2883297526,-0.2475080018|H,-3.9664163 16,0.6152407075,-1.0518368244|H,0.8845092737,1.5361654917,1.5266870235 |S,1.8103054429,-0.303072185,-0.724340935|O,1.5575976898,1.1054881338, -0.4792357892|O,1.4345780734,-1.1331334548,-1.8212200385|H,-0.02729610 61,2.7752980825,0.5703052771|H,1.2346523638,-0.520600149,1.7458085137| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054081|RMSD=7.048e-009|RMSF =1.914e-005|Dipole=-0.0550239,0.2742892,1.1044657|PG=C01 [X(C8H8O2S1)] ||@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:17:42 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7782176878,-1.1061874544,-0.4345414684 C,0,-1.6332986636,-1.5493512139,0.1365864623 C,0,-0.6236629005,-0.6243396943,0.6447382449 C,0,-0.8894082605,0.8055201398,0.5128188045 C,0,-2.1290468876,1.2167214027,-0.1389133125 C,0,-3.0351549408,0.312208854,-0.5782604972 H,0,0.8081480352,-2.1529720735,1.1158917858 H,0,-3.5346989702,-1.7977335409,-0.8058261408 H,0,-1.4254949372,-2.6141206081,0.23814565 C,0,0.5892723691,-1.0929237025,1.0897635507 C,0,0.0570112573,1.7332051119,0.8538815256 H,0,-2.2986660749,2.2883297526,-0.2475080018 H,0,-3.966416316,0.6152407075,-1.0518368244 H,0,0.8845092737,1.5361654917,1.5266870235 S,0,1.8103054429,-0.303072185,-0.724340935 O,0,1.5575976898,1.1054881338,-0.4792357892 O,0,1.4345780734,-1.1331334548,-1.8212200385 H,0,-0.0272961061,2.7752980825,0.5703052771 H,0,1.2346523638,-0.520600149,1.7458085137 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.1031 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4519 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8158 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5207 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6628 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5992 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3596 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0412 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.574 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4513 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5805 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0813 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0244 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5087 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6811 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9653 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3506 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2223 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8906 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8857 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3346 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7885 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4609 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9961 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.6513 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.2134 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 78.1473 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3626 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 100.1788 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 130.4466 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 121.3838 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8266 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2434 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.479 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.451 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0942 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4815 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8001 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2244 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1545 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.0613 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9127 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.0059 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1734 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0806 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6484 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2588 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7411 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.2978 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.359 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 27.0843 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9375 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6798 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.8828 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.7345 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.5173 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 59.3126 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4936 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.7471 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -113.423 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -6.242 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3151 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1265 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3291 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2292 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -39.9399 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 83.3076 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) -164.7308 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 102.0383 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778218 -1.106187 -0.434541 2 6 0 -1.633299 -1.549351 0.136586 3 6 0 -0.623663 -0.624340 0.644738 4 6 0 -0.889408 0.805520 0.512819 5 6 0 -2.129047 1.216721 -0.138913 6 6 0 -3.035155 0.312209 -0.578260 7 1 0 0.808148 -2.152972 1.115892 8 1 0 -3.534699 -1.797734 -0.805826 9 1 0 -1.425495 -2.614121 0.238146 10 6 0 0.589272 -1.092924 1.089764 11 6 0 0.057011 1.733205 0.853882 12 1 0 -2.298666 2.288330 -0.247508 13 1 0 -3.966416 0.615241 -1.051837 14 1 0 0.884509 1.536165 1.526687 15 16 0 1.810305 -0.303072 -0.724341 16 8 0 1.557598 1.105488 -0.479236 17 8 0 1.434578 -1.133133 -1.821220 18 1 0 -0.027296 2.775298 0.570305 19 1 0 1.234652 -0.520600 1.745809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354039 0.000000 3 C 2.457464 1.460558 0.000000 4 C 2.849512 2.498068 1.460316 0.000000 5 C 2.429964 2.823619 2.503956 1.459639 0.000000 6 C 1.448627 2.437542 2.861493 2.457242 1.353588 7 H 4.044950 2.698900 2.146808 3.463823 4.642896 8 H 1.090116 2.136623 3.457618 3.938695 3.392281 9 H 2.134533 1.089601 2.183456 3.472287 3.913120 10 C 3.696440 2.461035 1.374347 2.474561 3.772713 11 C 4.214345 3.761228 2.462737 1.368442 2.455860 12 H 3.433322 3.913826 3.476404 2.182391 1.090371 13 H 2.180868 3.397241 3.948282 3.457214 2.138021 14 H 4.923821 4.218074 2.778525 2.169920 3.458004 15 S 4.667282 3.762023 2.811013 3.169857 4.262745 16 O 4.867525 4.196335 3.002252 2.657441 3.703990 17 O 4.435228 3.663074 3.252104 3.821914 4.588180 18 H 4.862429 4.633567 3.452351 2.150946 2.710998 19 H 4.604342 3.445732 2.162511 2.791145 4.229058 6 7 8 9 10 6 C 0.000000 7 H 4.870138 0.000000 8 H 2.180181 4.762301 0.000000 9 H 3.438158 2.443820 2.491005 0.000000 10 C 4.230033 1.082724 4.593164 2.664316 0.000000 11 C 3.692120 3.966766 5.303069 4.634242 2.885472 12 H 2.134682 5.588946 4.305277 5.003230 4.643421 13 H 1.087819 5.929462 2.463604 4.306868 5.315880 14 H 4.614395 3.712724 6.007071 4.921517 2.681451 15 S 4.886553 2.795158 5.550651 4.091177 2.325030 16 O 4.661810 3.704547 5.870847 4.821718 2.869221 17 O 4.859267 3.171610 5.115314 3.822869 3.031499 18 H 4.053792 5.028268 5.925220 5.577735 3.951346 19 H 4.932152 1.800927 5.557753 3.705706 1.083727 11 12 13 14 15 11 C 0.000000 12 H 2.659030 0.000000 13 H 4.590161 2.495509 0.000000 14 H 1.084548 3.721038 5.570311 0.000000 15 S 3.116288 4.881227 5.858418 3.050741 0.000000 16 O 2.103091 4.040245 5.575208 2.159226 1.451888 17 O 4.155690 5.302838 5.728831 4.316968 1.425944 18 H 1.083273 2.462738 4.776386 1.811492 3.811726 19 H 2.694812 4.934343 6.013989 2.097832 2.545650 16 17 18 19 16 O 0.000000 17 O 2.612945 0.000000 18 H 2.530156 4.809606 0.000000 19 H 2.774757 3.624757 3.719848 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515286 -1.171372 -0.230790 2 6 0 -1.427590 -1.401782 0.542028 3 6 0 -0.489626 -0.334720 0.880895 4 6 0 -0.763083 0.998790 0.352222 5 6 0 -1.936288 1.173376 -0.498457 6 6 0 -2.778600 0.148374 -0.766940 7 1 0 0.910730 -1.626073 1.870942 8 1 0 -3.219052 -1.966940 -0.476017 9 1 0 -1.214434 -2.393520 0.939836 10 6 0 0.678959 -0.619681 1.545753 11 6 0 0.128963 2.022200 0.524031 12 1 0 -2.110854 2.171478 -0.901231 13 1 0 -3.661493 0.278041 -1.389063 14 1 0 0.886696 2.042365 1.299710 15 16 0 2.065666 -0.279755 -0.289256 16 8 0 1.767143 1.132089 -0.449138 17 8 0 1.816658 -1.382172 -1.158731 18 1 0 0.057529 2.949781 -0.030922 19 1 0 1.245115 0.130503 2.085343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576299 0.8107852 0.6888791 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0671253693 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_OptFreq_PM6.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) = -0.540814672320E-02 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.80D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.88D-05 Max=9.18D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.58D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.49 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 -- -1.16682 -1.09743 -1.08145 -1.01591 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84635 -0.77305 -0.74640 -0.71333 Alpha occ. eigenvalues -- -0.63302 -0.61062 -0.59128 -0.56407 -0.54221 Alpha occ. eigenvalues -- -0.53457 -0.52716 -0.51712 -0.51027 -0.49624 Alpha occ. eigenvalues -- -0.47865 -0.45414 -0.43956 -0.43350 -0.42438 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03551 -0.00809 0.02272 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09320 0.10418 0.14091 0.14310 0.15865 Alpha virt. eigenvalues -- 0.16927 0.18166 0.18730 0.19369 0.20679 Alpha virt. eigenvalues -- 0.20816 0.21281 0.21433 0.21469 0.22318 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23313 0.28454 0.29398 Alpha virt. eigenvalues -- 0.30003 0.30516 0.33595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058188 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243121 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808199 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141968 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079215 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209092 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.826397 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838197 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529916 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101332 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856480 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846385 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848826 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808239 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645661 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.622104 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852595 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826634 Mulliken charges: 1 1 C -0.058188 2 C -0.243121 3 C 0.191801 4 C -0.141968 5 C -0.079215 6 C -0.209092 7 H 0.173603 8 H 0.142547 9 H 0.161803 10 C -0.529916 11 C -0.101332 12 H 0.143520 13 H 0.153615 14 H 0.151174 15 S 1.191761 16 O -0.645661 17 O -0.622104 18 H 0.147405 19 H 0.173366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084359 2 C -0.081318 3 C 0.191801 4 C -0.141968 5 C 0.064305 6 C -0.055477 10 C -0.182947 11 C 0.197247 15 S 1.191761 16 O -0.645661 17 O -0.622104 APT charges: 1 1 C 0.092499 2 C -0.377575 3 C 0.422378 4 C -0.389392 5 C 0.002332 6 C -0.388991 7 H 0.226166 8 H 0.172860 9 H 0.181033 10 C -0.820933 11 C 0.035578 12 H 0.161284 13 H 0.194643 14 H 0.133656 15 S 1.084140 16 O -0.518865 17 O -0.584918 18 H 0.187626 19 H 0.186470 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265359 2 C -0.196543 3 C 0.422378 4 C -0.389392 5 C 0.163616 6 C -0.194348 10 C -0.408297 11 C 0.356860 15 S 1.084140 16 O -0.518865 17 O -0.584918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4358 Y= 1.3987 Z= 2.4980 Tot= 2.8959 N-N= 3.410671253693D+02 E-N=-6.107149094977D+02 KE=-3.438844078218D+01 Exact polarizability: 132.332 0.491 127.162 18.876 -2.734 59.990 Approx polarizability: 99.521 5.268 124.267 19.004 1.583 50.914 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 --- -334.0590 -1.6042 -0.6599 -0.0141 0.4584 0.9131 Low frequencies --- 1.8579 63.5320 84.1763 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2790321 16.0775209 44.7487452 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 -- -334.0590 63.5320 84.1763 Red. masses -- 7.0628 7.4383 5.2932 Frc consts -- 0.4644 0.0177 0.0221 IR Inten -- 32.8277 1.6192 0.0357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 1 -0.05 0.00 0.15 0.04 -0.05 -0.12 -0.09 -0.04 0.05 15 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 16 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 17 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.17 18 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.2056 176.9584 224.1962 Red. masses -- 6.5538 8.9155 4.8709 Frc consts -- 0.0512 0.1645 0.1442 IR Inten -- 2.6522 1.3504 19.3640 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.36 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.17 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 17 8 0.21 -0.10 0.04 0.30 0.05 -0.38 0.01 0.11 -0.06 18 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 19 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.7612 295.3224 304.8917 Red. masses -- 3.9081 14.1711 9.0946 Frc consts -- 0.1357 0.7282 0.4981 IR Inten -- 0.1846 60.5294 70.7726 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 2 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 3 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 4 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 5 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 6 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 7 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 8 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 9 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 10 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 11 6 0.01 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 12 1 -0.27 0.09 0.36 0.15 -0.01 -0.14 0.04 0.00 -0.11 13 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 14 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 15 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 16 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 17 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 18 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 19 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 10 11 12 A A A Frequencies -- 348.8253 420.2725 434.7861 Red. masses -- 2.7525 2.6367 2.5791 Frc consts -- 0.1973 0.2744 0.2873 IR Inten -- 15.3557 2.7082 9.3699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.45 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.16 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.03 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 16 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 17 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 19 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.1169 490.1314 558.0203 Red. masses -- 2.8208 4.8940 6.7871 Frc consts -- 0.3337 0.6927 1.2452 IR Inten -- 6.0601 0.6756 1.6883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 17 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 19 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 16 17 18 A A A Frequencies -- 702.9879 711.1484 747.9962 Red. masses -- 1.1934 2.2617 1.1281 Frc consts -- 0.3475 0.6739 0.3719 IR Inten -- 23.6723 0.2214 5.9153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.06 -0.02 -0.11 -0.10 0.01 0.10 -0.35 0.08 0.59 8 1 -0.10 0.04 0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 0.08 0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 1 -0.46 0.23 0.45 0.09 -0.11 -0.08 -0.12 0.07 0.12 15 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 17 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.6079 821.9273 853.9911 Red. masses -- 1.2640 5.8087 2.9215 Frc consts -- 0.4918 2.3120 1.2553 IR Inten -- 41.3669 3.1904 32.9231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 8 1 0.27 -0.12 -0.43 -0.28 -0.15 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 1 -0.16 0.05 0.15 -0.12 -0.29 -0.03 -0.12 0.15 0.03 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 17 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 19 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 894.0314 898.2528 948.7207 Red. masses -- 2.8977 1.9647 1.5131 Frc consts -- 1.3646 0.9340 0.8024 IR Inten -- 60.1635 43.3518 4.0270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 8 1 0.02 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.11 0.19 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 1 0.01 0.10 0.04 -0.10 0.00 0.10 0.22 0.48 -0.12 15 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 16 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 17 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.08 0.16 0.16 -0.01 0.13 0.15 -0.32 -0.21 -0.22 19 1 -0.20 0.02 0.25 0.10 -0.07 0.03 0.35 -0.27 0.13 25 26 27 A A A Frequencies -- 958.9954 962.0561 985.2853 Red. masses -- 1.5530 1.5214 1.6857 Frc consts -- 0.8415 0.8297 0.9642 IR Inten -- 3.9132 2.9433 2.9998 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 8 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 -0.06 0.16 0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 -0.03 -0.12 -0.02 0.00 0.03 0.01 0.01 0.01 0.00 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 19 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.5021 1054.8190 1106.1865 Red. masses -- 1.3558 1.2912 1.7957 Frc consts -- 0.8599 0.8464 1.2946 IR Inten -- 112.2482 6.1901 5.2069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 17 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 19 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2134 1185.5805 1194.5045 Red. masses -- 1.3591 13.4735 1.0617 Frc consts -- 1.0909 11.1582 0.8925 IR Inten -- 6.2661 185.4469 2.8533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 14 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 0.02 0.01 -0.10 -0.44 -0.35 0.00 0.01 0.01 18 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 19 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7660 1307.2903 1322.7476 Red. masses -- 1.3230 1.1619 1.1883 Frc consts -- 1.2627 1.1700 1.2250 IR Inten -- 1.4693 20.4334 25.6258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 7 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 8 1 0.05 -0.04 0.04 0.14 -0.14 0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.08 0.11 13 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 14 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 19 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2694 1382.5623 1446.7420 Red. masses -- 1.8931 1.9375 6.5332 Frc consts -- 2.0608 2.1821 8.0567 IR Inten -- 5.7251 11.0307 22.8467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.17 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.0062 1650.0082 1661.7391 Red. masses -- 8.4083 9.6654 9.8381 Frc consts -- 12.2892 15.5039 16.0061 IR Inten -- 116.3831 76.2386 9.8333 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 -0.01 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.03 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.18 0.04 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 8 1 0.08 -0.02 0.05 -0.01 -0.11 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5030 2708.0298 2717.0813 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0515 4.7359 4.7624 IR Inten -- 37.2464 39.7915 50.8140 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2716 2747.3597 2756.1441 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.7510 53.3117 80.7212 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.31 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.7719 2765.5169 2775.9094 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8366 4.7822 IR Inten -- 212.1510 203.0398 125.4844 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 8 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 11 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.28 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.747982225.917822619.82287 X 0.99948 0.01444 0.02897 Y -0.01347 0.99936 -0.03328 Z -0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65763 0.81079 0.68888 1 imaginary frequencies ignored. Zero-point vibrational energy 346562.5 (Joules/Mol) 82.83042 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.41 121.11 165.75 254.60 322.57 (Kelvin) 349.28 424.90 438.67 501.88 604.68 625.56 644.74 705.19 802.87 1011.44 1023.18 1076.20 1169.16 1182.57 1228.70 1286.31 1292.38 1365.00 1379.78 1384.18 1417.60 1492.73 1517.65 1591.55 1679.36 1705.78 1718.62 1831.22 1880.90 1903.14 1955.68 1989.20 2081.54 2266.08 2373.99 2390.87 2497.00 3896.25 3909.27 3948.39 3952.83 3965.47 3973.57 3978.96 3993.91 Zero-point correction= 0.131999 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095972 Sum of electronic and zero-point Energies= 0.126591 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090564 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.185 99.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.224 27.768 Vibration 1 0.597 1.972 4.344 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.360 Vibration 5 0.649 1.804 1.925 Vibration 6 0.659 1.775 1.783 Vibration 7 0.690 1.682 1.443 Vibration 8 0.696 1.664 1.390 Vibration 9 0.726 1.578 1.171 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.801 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.717661D-44 -44.144081 -101.645502 Total V=0 0.372362D+17 16.570966 38.156059 Vib (Bot) 0.929404D-58 -58.031796 -133.623147 Vib (Bot) 1 0.324900D+01 0.511750 1.178348 Vib (Bot) 2 0.244495D+01 0.388270 0.894026 Vib (Bot) 3 0.177578D+01 0.249390 0.574241 Vib (Bot) 4 0.113620D+01 0.055454 0.127688 Vib (Bot) 5 0.880715D+00 -0.055165 -0.127021 Vib (Bot) 6 0.806690D+00 -0.093293 -0.214816 Vib (Bot) 7 0.645648D+00 -0.190004 -0.437500 Vib (Bot) 8 0.622024D+00 -0.206193 -0.474777 Vib (Bot) 9 0.529320D+00 -0.276282 -0.636163 Vib (Bot) 10 0.417712D+00 -0.379123 -0.872963 Vib (Bot) 11 0.399245D+00 -0.398760 -0.918179 Vib (Bot) 12 0.383269D+00 -0.416497 -0.959019 Vib (Bot) 13 0.338250D+00 -0.470762 -1.083970 Vib (Bot) 14 0.279061D+00 -0.554300 -1.276323 Vib (V=0) 0.482227D+03 2.683251 6.178414 Vib (V=0) 1 0.378725D+01 0.578324 1.331640 Vib (V=0) 2 0.299555D+01 0.476477 1.097129 Vib (V=0) 3 0.234483D+01 0.370112 0.852213 Vib (V=0) 4 0.174135D+01 0.240886 0.554660 Vib (V=0) 5 0.151275D+01 0.179767 0.413928 Vib (V=0) 6 0.144908D+01 0.161092 0.370927 Vib (V=0) 7 0.131662D+01 0.119459 0.275065 Vib (V=0) 8 0.129807D+01 0.113298 0.260878 Vib (V=0) 9 0.122813D+01 0.089246 0.205496 Vib (V=0) 10 0.115152D+01 0.061273 0.141086 Vib (V=0) 11 0.113984D+01 0.056844 0.130889 Vib (V=0) 12 0.113000D+01 0.053077 0.122214 Vib (V=0) 13 0.110367D+01 0.042838 0.098638 Vib (V=0) 14 0.107260D+01 0.030439 0.070089 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901988D+06 5.955201 13.712356 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004458 0.000005431 0.000000913 2 6 0.000010094 0.000002894 -0.000009623 3 6 -0.000002669 0.000019038 -0.000058301 4 6 -0.000004402 -0.000030539 0.000003727 5 6 -0.000001208 -0.000000576 0.000016090 6 6 -0.000001289 -0.000005931 -0.000001087 7 1 0.000002036 -0.000004409 -0.000004842 8 1 -0.000000870 0.000000747 0.000000306 9 1 -0.000001052 0.000000572 0.000005491 10 6 -0.000007503 -0.000053598 0.000049541 11 6 0.000053761 0.000009267 -0.000024226 12 1 0.000005337 -0.000000047 -0.000009645 13 1 -0.000003520 -0.000000491 0.000006678 14 1 -0.000012832 0.000007591 0.000025740 15 16 -0.000046035 -0.000015420 0.000007740 16 8 -0.000003383 0.000044319 -0.000002643 17 8 0.000009698 0.000005236 0.000015007 18 1 -0.000005306 -0.000000735 -0.000005664 19 1 0.000013602 0.000016652 -0.000015203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058301 RMS 0.000019138 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119078 RMS 0.000018953 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 --- -0.04146 0.00570 0.00721 0.00855 0.01086 Eigenvalues --- 0.01744 0.01939 0.02224 0.02275 0.02326 Eigenvalues --- 0.02656 0.02794 0.03035 0.03348 0.04428 Eigenvalues --- 0.04703 0.06345 0.07714 0.08082 0.09206 Eigenvalues --- 0.10049 0.10325 0.10878 0.10939 0.11149 Eigenvalues --- 0.11338 0.14459 0.14791 0.14965 0.16512 Eigenvalues --- 0.20307 0.25757 0.26242 0.26278 0.26510 Eigenvalues --- 0.27070 0.27437 0.27628 0.28034 0.28991 Eigenvalues --- 0.31727 0.40339 0.42211 0.44226 0.47965 Eigenvalues --- 0.50033 0.63855 0.64169 0.69292 0.71118 Eigenvalues --- 0.94275 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 D28 1 -0.75819 0.31608 0.25879 -0.22508 -0.18571 R18 A28 R7 D17 R6 1 0.15570 -0.13645 0.13123 -0.11378 -0.10649 Angle between quadratic step and forces= 67.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038607 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55876 0.00000 0.00000 -0.00003 -0.00003 2.55873 R2 2.73751 -0.00001 0.00000 0.00002 0.00002 2.73753 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76005 0.00000 0.00000 0.00006 0.00006 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75960 0.00002 0.00000 0.00003 0.00004 2.75963 R7 2.59714 0.00003 0.00000 -0.00013 -0.00013 2.59701 R8 2.75832 0.00000 0.00000 0.00003 0.00003 2.75835 R9 2.58598 0.00004 0.00000 0.00000 0.00000 2.58598 R10 2.55791 0.00000 0.00000 -0.00002 -0.00002 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04605 0.00000 0.00000 -0.00004 -0.00004 2.04601 R14 2.04795 0.00001 0.00000 -0.00001 -0.00001 2.04794 R15 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R16 3.97427 -0.00005 0.00000 -0.00014 -0.00014 3.97413 R17 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R18 2.74367 0.00000 0.00000 -0.00012 -0.00012 2.74355 R19 2.69464 -0.00002 0.00000 -0.00014 -0.00014 2.69451 A1 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A2 2.12094 0.00000 0.00000 0.00003 0.00003 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12231 0.00001 0.00000 0.00002 0.00002 2.12233 A5 2.11812 0.00000 0.00000 0.00002 0.00002 2.11815 A6 2.04275 -0.00001 0.00000 -0.00004 -0.00004 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10227 -0.00003 0.00000 -0.00003 -0.00003 2.10224 A9 2.12198 0.00004 0.00000 0.00010 0.00010 2.12208 A10 2.06091 -0.00001 0.00000 -0.00004 -0.00004 2.06087 A11 2.11227 0.00005 0.00000 0.00017 0.00017 2.11244 A12 2.10327 -0.00004 0.00000 -0.00010 -0.00010 2.10318 A13 2.12374 0.00001 0.00000 0.00003 0.00003 2.12377 A14 2.04143 -0.00001 0.00000 -0.00002 -0.00002 2.04141 A15 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A19 2.11769 0.00000 0.00000 0.00017 0.00017 2.11786 A20 2.14306 0.00000 0.00000 0.00012 0.00012 2.14319 A21 1.96281 0.00001 0.00000 0.00019 0.00019 1.96300 A22 2.16414 0.00000 0.00000 0.00001 0.00001 2.16416 A23 1.70434 -0.00003 0.00000 -0.00006 -0.00006 1.70428 A24 2.13303 0.00000 0.00000 -0.00010 -0.00010 2.13293 A25 1.36393 0.00003 0.00000 0.00067 0.00067 1.36460 A26 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A27 1.74845 0.00002 0.00000 -0.00026 -0.00026 1.74819 A28 2.27672 0.00002 0.00000 0.00043 0.00043 2.27715 A29 2.11855 -0.00012 0.00000 -0.00038 -0.00038 2.11817 D1 0.01443 0.00000 0.00000 0.00029 0.00029 0.01472 D2 -3.12839 0.00000 0.00000 -0.00001 -0.00001 -3.12840 D3 -3.13250 0.00000 0.00000 0.00023 0.00023 -3.13227 D4 0.00787 0.00000 0.00000 -0.00008 -0.00008 0.00780 D5 -0.00164 0.00000 0.00000 0.00010 0.00010 -0.00155 D6 3.13254 0.00000 0.00000 0.00012 0.00012 3.13267 D7 -3.13810 0.00000 0.00000 0.00016 0.00016 -3.13795 D8 -0.00392 0.00000 0.00000 0.00018 0.00018 -0.00373 D9 -0.00270 0.00000 0.00000 -0.00036 -0.00036 -0.00306 D10 -3.02049 -0.00001 0.00000 -0.00096 -0.00096 -3.02145 D11 3.14007 0.00001 0.00000 -0.00007 -0.00007 3.14000 D12 0.12228 -0.00001 0.00000 -0.00067 -0.00067 0.12161 D13 -0.02048 0.00000 0.00000 0.00007 0.00007 -0.02041 D14 -3.03828 0.00000 0.00000 -0.00016 -0.00016 -3.03844 D15 2.99583 0.00000 0.00000 0.00066 0.00066 2.99649 D16 -0.02197 0.00000 0.00000 0.00043 0.00043 -0.02154 D17 -0.04784 0.00001 0.00000 0.00068 0.00068 -0.04716 D18 -2.79772 -0.00002 0.00000 -0.00090 -0.00090 -2.79862 D19 -3.06059 0.00000 0.00000 0.00007 0.00007 -3.06052 D20 0.47271 -0.00003 0.00000 -0.00151 -0.00151 0.47120 D21 0.03382 0.00000 0.00000 0.00031 0.00031 0.03413 D22 -3.11855 0.00000 0.00000 0.00037 0.00037 -3.11818 D23 3.05228 0.00001 0.00000 0.00056 0.00056 3.05284 D24 -0.10009 0.00001 0.00000 0.00062 0.00062 -0.09946 D25 -0.37555 -0.00001 0.00000 -0.00035 -0.00035 -0.37590 D26 1.03520 0.00000 0.00000 0.00041 0.00041 1.03561 D27 2.90586 -0.00001 0.00000 0.00002 0.00002 2.90588 D28 2.89283 -0.00001 0.00000 -0.00059 -0.00059 2.89224 D29 -1.97961 0.00000 0.00000 0.00017 0.00017 -1.97943 D30 -0.10894 -0.00001 0.00000 -0.00022 -0.00022 -0.10917 D31 -0.02295 0.00000 0.00000 -0.00040 -0.00040 -0.02336 D32 3.12635 -0.00001 0.00000 -0.00043 -0.00043 3.12592 D33 3.12988 0.00000 0.00000 -0.00047 -0.00047 3.12942 D34 -0.00400 0.00000 0.00000 -0.00049 -0.00049 -0.00449 D35 -0.69708 0.00000 0.00000 -0.00020 -0.00020 -0.69728 D36 1.45399 0.00000 0.00000 -0.00016 -0.00016 1.45384 D37 -2.87510 0.00001 0.00000 0.00000 0.00000 -2.87509 D38 1.78090 0.00001 0.00000 0.00064 0.00064 1.78155 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001053 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-1.046851D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1031 -DE/DX = -0.0001 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4519 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8158 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5207 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6628 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5992 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3596 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0412 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.574 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4513 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5805 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0813 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0244 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5087 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6811 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9653 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3506 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2223 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8906 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8857 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3346 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7885 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4609 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9961 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6513 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.2134 -DE/DX = 0.0 ! ! A25 A(14,11,16) 78.1473 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3626 -DE/DX = 0.0 ! ! A27 A(16,11,18) 100.1788 -DE/DX = 0.0 ! ! A28 A(16,15,17) 130.4466 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.3838 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.8266 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2434 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.479 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.451 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0942 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4815 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.8001 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2244 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1545 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.0613 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9127 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.0059 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1734 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0806 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6484 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2588 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7411 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.2978 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.359 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 27.0843 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9375 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6798 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.8828 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.7345 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5173 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 59.3126 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4936 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.7471 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -113.423 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.242 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3151 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1265 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3291 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2292 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -39.9399 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 83.3076 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) -164.7308 -DE/DX = 0.0 ! ! 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BOOK OF COMMON PRAYER 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 Thu Feb 22 11:17:46 2018.