Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7568. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Endo TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44427 0.3805 -0.16486 C -1.69923 -0.8197 -0.92679 H -0.81356 0.29323 0.72093 H -1.23311 -1.74575 -0.60523 C -2.39831 -0.73443 -2.09439 H -2.51665 -1.59538 -2.75555 C -1.90389 1.5837 -0.58759 H -1.64336 2.50196 -0.06233 C -3.24468 0.45132 -2.38516 C -2.86517 1.71364 -1.69421 S -0.41655 1.34256 -2.45565 O -0.8992 0.1599 -3.1022 O 0.82833 1.72756 -1.90868 C -3.36638 2.91053 -2.04071 C -4.30675 0.34608 -3.19691 H -4.98064 1.16319 -3.40963 H -4.57997 -0.56966 -3.70101 H -3.10866 3.82979 -1.53744 H -4.07392 3.05381 -2.8428 Add virtual bond connecting atoms O12 and C5 Dist= 3.81D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4443 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0909 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3556 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0855 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3636 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.092 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4856 calculate D2E/DX2 analytically ! ! R8 R(5,12) 2.0156 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.4716 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4883 calculate D2E/DX2 analytically ! ! R12 R(9,15) 1.3409 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3431 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4317 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.4132 calculate D2E/DX2 analytically ! ! R16 R(14,18) 1.0792 calculate D2E/DX2 analytically ! ! R17 R(14,19) 1.0791 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0803 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6415 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.8778 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 121.3488 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.4806 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 119.3576 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 121.8156 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 121.6491 calculate D2E/DX2 analytically ! ! A8 A(2,5,9) 120.6387 calculate D2E/DX2 analytically ! ! A9 A(2,5,12) 94.2771 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 116.6841 calculate D2E/DX2 analytically ! ! A11 A(6,5,12) 97.3358 calculate D2E/DX2 analytically ! ! A12 A(9,5,12) 88.3792 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 121.1087 calculate D2E/DX2 analytically ! ! A14 A(1,7,10) 122.3001 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 116.381 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 116.1584 calculate D2E/DX2 analytically ! ! A17 A(5,9,15) 120.4714 calculate D2E/DX2 analytically ! ! A18 A(10,9,15) 123.34 calculate D2E/DX2 analytically ! ! A19 A(7,10,9) 116.1556 calculate D2E/DX2 analytically ! ! A20 A(7,10,14) 121.0956 calculate D2E/DX2 analytically ! ! A21 A(9,10,14) 122.7476 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 134.1719 calculate D2E/DX2 analytically ! ! A23 A(5,12,11) 113.0448 calculate D2E/DX2 analytically ! ! A24 A(10,14,18) 123.3428 calculate D2E/DX2 analytically ! ! A25 A(10,14,19) 123.6947 calculate D2E/DX2 analytically ! ! A26 A(18,14,19) 112.9601 calculate D2E/DX2 analytically ! ! A27 A(9,15,16) 123.637 calculate D2E/DX2 analytically ! ! A28 A(9,15,17) 123.3172 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 113.0446 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -1.7247 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -175.0944 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) 174.1547 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 0.7851 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -174.775 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,10) 10.6848 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) 0.9505 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,10) -173.5897 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) 173.0413 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,9) -18.9409 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,12) 71.7084 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,6) -0.0991 calculate D2E/DX2 analytically ! ! D13 D(4,2,5,9) 167.9187 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,12) -101.432 calculate D2E/DX2 analytically ! ! D15 D(2,5,9,10) 25.0013 calculate D2E/DX2 analytically ! ! D16 D(2,5,9,15) -153.0652 calculate D2E/DX2 analytically ! ! D17 D(6,5,9,10) -166.407 calculate D2E/DX2 analytically ! ! D18 D(6,5,9,15) 15.5266 calculate D2E/DX2 analytically ! ! D19 D(12,5,9,10) -69.0102 calculate D2E/DX2 analytically ! ! D20 D(12,5,9,15) 112.9234 calculate D2E/DX2 analytically ! ! D21 D(2,5,12,11) -54.177 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,11) -176.871 calculate D2E/DX2 analytically ! ! D23 D(9,5,12,11) 66.4293 calculate D2E/DX2 analytically ! ! D24 D(1,7,10,9) -3.6737 calculate D2E/DX2 analytically ! ! D25 D(1,7,10,14) 175.9384 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,9) -178.4564 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,14) 1.1557 calculate D2E/DX2 analytically ! ! D28 D(5,9,10,7) -13.2666 calculate D2E/DX2 analytically ! ! D29 D(5,9,10,14) 167.1284 calculate D2E/DX2 analytically ! ! D30 D(15,9,10,7) 164.7386 calculate D2E/DX2 analytically ! ! D31 D(15,9,10,14) -14.8664 calculate D2E/DX2 analytically ! ! D32 D(5,9,15,16) 177.2763 calculate D2E/DX2 analytically ! ! D33 D(5,9,15,17) -2.2946 calculate D2E/DX2 analytically ! ! D34 D(10,9,15,16) -0.6462 calculate D2E/DX2 analytically ! ! D35 D(10,9,15,17) 179.7829 calculate D2E/DX2 analytically ! ! D36 D(7,10,14,18) -0.4818 calculate D2E/DX2 analytically ! ! D37 D(7,10,14,19) -179.8888 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,18) 179.1043 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,19) -0.3028 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,5) 117.9886 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444270 0.380504 -0.164857 2 6 0 -1.699227 -0.819704 -0.926789 3 1 0 -0.813558 0.293233 0.720932 4 1 0 -1.233109 -1.745751 -0.605226 5 6 0 -2.398313 -0.734426 -2.094386 6 1 0 -2.516646 -1.595383 -2.755550 7 6 0 -1.903890 1.583701 -0.587585 8 1 0 -1.643360 2.501957 -0.062326 9 6 0 -3.244675 0.451318 -2.385163 10 6 0 -2.865167 1.713639 -1.694213 11 16 0 -0.416553 1.342558 -2.455653 12 8 0 -0.899200 0.159896 -3.102202 13 8 0 0.828331 1.727563 -1.908681 14 6 0 -3.366377 2.910533 -2.040708 15 6 0 -4.306746 0.346076 -3.196905 16 1 0 -4.980642 1.163192 -3.409634 17 1 0 -4.579972 -0.569659 -3.701007 18 1 0 -3.108659 3.829789 -1.537435 19 1 0 -4.073924 3.053814 -2.842799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444314 0.000000 3 H 1.090888 2.176700 0.000000 4 H 2.181622 1.085464 2.468233 0.000000 5 C 2.424118 1.363553 3.390213 2.144313 0.000000 6 H 3.430133 2.148073 4.307355 2.508779 1.091965 7 C 1.355593 2.435837 2.136902 3.396396 2.808668 8 H 2.133240 3.432761 2.486066 4.301868 3.895304 9 C 2.859411 2.476037 3.947549 3.470113 1.485553 10 C 2.476919 2.892435 3.472690 3.977045 2.524106 11 S 2.688772 2.942457 3.368885 3.691679 2.893397 12 O 2.995624 2.516362 3.826416 3.158777 2.015650 13 O 3.165470 3.720380 3.415840 4.244106 4.062894 14 C 3.689764 4.234958 4.581899 5.319062 3.771705 15 C 4.169924 3.648510 5.249248 4.532084 2.454618 16 H 4.862829 4.567722 5.931525 5.510958 3.463994 17 H 4.820767 4.007181 5.872308 4.708348 2.714409 18 H 4.068382 4.896649 4.782775 5.955951 4.652617 19 H 4.607932 4.930966 5.563360 6.009392 4.209342 6 7 8 9 10 6 H 0.000000 7 C 3.896424 0.000000 8 H 4.980389 1.089480 0.000000 9 C 2.203678 2.512227 3.487822 0.000000 10 C 3.492496 1.471585 2.185706 1.488252 0.000000 11 S 3.623786 2.400000 2.928699 2.966067 2.590985 12 O 2.411909 3.059398 3.908947 2.469884 2.874296 13 O 4.790410 3.038259 3.180875 4.294789 3.699745 14 C 4.640724 2.451717 2.655130 2.486202 1.343066 15 C 2.677408 3.756858 4.644032 1.340894 2.491277 16 H 3.756173 4.196092 4.912659 2.137729 2.778650 17 H 2.490645 4.635922 5.594508 2.134680 3.490162 18 H 5.591670 2.720036 2.467020 3.485858 2.135874 19 H 4.903852 3.457784 3.734062 2.769489 2.139255 11 12 13 14 15 11 S 0.000000 12 O 1.431664 0.000000 13 O 1.413203 2.620388 0.000000 14 C 3.366331 3.844442 4.360324 0.000000 15 C 4.083630 3.413942 5.471475 2.966062 0.000000 16 H 4.666172 4.214177 6.026238 2.744633 1.080309 17 H 4.747793 3.799856 6.143240 4.042418 1.080436 18 H 3.778476 4.560517 4.478511 1.079228 4.040484 19 H 4.056432 4.303594 5.163683 1.079121 2.740701 16 17 18 19 16 H 0.000000 17 H 1.802278 0.000000 18 H 3.757684 5.118686 0.000000 19 H 2.172071 3.757947 1.799402 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629096 -0.585738 1.688274 2 6 0 0.125631 -1.738753 0.978962 3 1 0 1.404789 -0.751228 2.437239 4 1 0 0.556768 -2.710435 1.198473 5 6 0 -0.770247 -1.561995 -0.033676 6 1 0 -1.089896 -2.391914 -0.667273 7 6 0 0.210744 0.663908 1.370470 8 1 0 0.649067 1.541711 1.844076 9 6 0 -1.543448 -0.298732 -0.148548 10 6 0 -0.925875 0.906873 0.467903 11 16 0 1.290439 0.339253 -0.748222 12 8 0 0.587731 -0.779003 -1.300823 13 8 0 2.646200 0.598089 -0.444810 14 6 0 -1.371093 2.151996 0.232796 15 6 0 -2.744650 -0.288498 -0.744370 16 1 0 -3.368440 0.590405 -0.818417 17 1 0 -3.191164 -1.163202 -1.194771 18 1 0 -0.939575 3.031605 0.685361 19 1 0 -2.200969 2.377950 -0.418935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5125527 0.9969260 0.9003613 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1559955747 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) = 0.979566031964E-02 A.U. after 20 cycles NFock= 19 Conv=0.44D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.66D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.86D-04 Max=3.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.08D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.34D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.33D-06 Max=9.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.71D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.63D-08 Max=8.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.81D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.26D-09 Max=5.51D-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 -- -1.18323 -1.11966 -1.08643 -1.01883 -0.99849 Alpha occ. eigenvalues -- -0.90810 -0.84636 -0.77515 -0.74252 -0.72256 Alpha occ. eigenvalues -- -0.63593 -0.61143 -0.60353 -0.58468 -0.54891 Alpha occ. eigenvalues -- -0.54388 -0.53194 -0.52753 -0.51465 -0.49306 Alpha occ. eigenvalues -- -0.47602 -0.45716 -0.44670 -0.43664 -0.43257 Alpha occ. eigenvalues -- -0.40388 -0.37923 -0.34254 -0.31908 Alpha virt. eigenvalues -- -0.03062 -0.01132 0.01191 0.02750 0.04683 Alpha virt. eigenvalues -- 0.08277 0.10875 0.13246 0.13352 0.14617 Alpha virt. eigenvalues -- 0.16131 0.17657 0.18819 0.19424 0.20297 Alpha virt. eigenvalues -- 0.20858 0.21114 0.21335 0.21660 0.22030 Alpha virt. eigenvalues -- 0.22123 0.22758 0.23245 0.29544 0.30371 Alpha virt. eigenvalues -- 0.30816 0.31703 0.34548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.059969 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.317198 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849433 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.832791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.949294 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851454 7 C 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 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268006 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831382 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.986726 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.926386 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.832986 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.601617 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.604926 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.391223 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.338575 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840623 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841074 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839226 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.837111 Mulliken charges: 1 1 C -0.059969 2 C -0.317198 3 H 0.150567 4 H 0.167209 5 C 0.050706 6 H 0.148546 7 C -0.268006 8 H 0.168618 9 C 0.013274 10 C 0.073614 11 S 1.167014 12 O -0.601617 13 O -0.604926 14 C -0.391223 15 C -0.338575 16 H 0.159377 17 H 0.158926 18 H 0.160774 19 H 0.162889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090598 2 C -0.149989 5 C 0.199252 7 C -0.099387 9 C 0.013274 10 C 0.073614 11 S 1.167014 12 O -0.601617 13 O -0.604926 14 C -0.067560 15 C -0.020272 APT charges: 1 1 C -0.059969 2 C -0.317198 3 H 0.150567 4 H 0.167209 5 C 0.050706 6 H 0.148546 7 C -0.268006 8 H 0.168618 9 C 0.013274 10 C 0.073614 11 S 1.167014 12 O -0.601617 13 O -0.604926 14 C -0.391223 15 C -0.338575 16 H 0.159377 17 H 0.158926 18 H 0.160774 19 H 0.162889 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.090598 2 C -0.149989 5 C 0.199252 7 C -0.099387 9 C 0.013274 10 C 0.073614 11 S 1.167014 12 O -0.601617 13 O -0.604926 14 C -0.067560 15 C -0.020272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0137 Y= 0.3896 Z= 0.4634 Tot= 2.1027 N-N= 3.491559955747D+02 E-N=-6.263148176373D+02 KE=-3.459624673229D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.488 10.850 97.275 29.535 4.608 58.661 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 -0.001082217 -0.017462679 0.005144916 2 6 0.001630341 0.001963814 0.010070453 3 1 0.000112423 -0.000145635 0.000833812 4 1 -0.000032935 -0.000222518 0.000226921 5 6 -0.012357928 -0.005786108 0.003716012 6 1 0.000963037 0.000592857 -0.000510771 7 6 -0.000769846 0.007175511 -0.001913476 8 1 -0.000509315 0.001337605 0.001946339 9 6 -0.004342469 -0.001154559 -0.000077094 10 6 -0.010316700 0.002160851 0.000023647 11 16 0.013647083 0.013618454 -0.012744794 12 8 0.006983830 -0.003407359 -0.010185289 13 8 0.006482604 0.000820140 0.003018246 14 6 -0.000543380 0.000028824 0.000609167 15 6 0.000248849 0.000081505 0.000513357 16 1 -0.000011340 0.000124392 -0.000230229 17 1 -0.000030037 -0.000090853 -0.000151801 18 1 -0.000111478 0.000314385 0.000064488 19 1 0.000039479 0.000051372 -0.000353903 ------------------------------------------------------------------- Cartesian Forces: Max 0.017462679 RMS 0.005276864 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060957482 RMS 0.009100390 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00855 0.00057 0.00281 0.01045 0.01181 Eigenvalues --- 0.01712 0.01853 0.01947 0.02012 0.02102 Eigenvalues --- 0.02327 0.02835 0.03116 0.04047 0.04439 Eigenvalues --- 0.04552 0.06539 0.07786 0.08537 0.08580 Eigenvalues --- 0.08817 0.10287 0.10692 0.10789 0.10878 Eigenvalues --- 0.11222 0.13612 0.14938 0.15071 0.16038 Eigenvalues --- 0.17756 0.21299 0.26143 0.26403 0.26874 Eigenvalues --- 0.26949 0.27296 0.27977 0.28086 0.28138 Eigenvalues --- 0.37363 0.37837 0.38638 0.40016 0.47899 Eigenvalues --- 0.52306 0.61866 0.65487 0.75318 0.76671 Eigenvalues --- 0.93876 Eigenvectors required to have negative eigenvalues: R8 D10 D15 D24 D6 1 0.68624 0.25224 -0.23423 0.22650 -0.22492 D16 D25 D13 A23 D40 1 -0.20189 0.19555 0.17486 -0.16343 0.16251 RFO step: Lambda0=5.938260943D-03 Lambda=-1.22213762D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.931 Iteration 1 RMS(Cart)= 0.10689505 RMS(Int)= 0.00972320 Iteration 2 RMS(Cart)= 0.01499692 RMS(Int)= 0.00191407 Iteration 3 RMS(Cart)= 0.00047724 RMS(Int)= 0.00187863 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00187863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72936 -0.00610 0.00000 -0.05249 -0.05230 2.67706 R2 2.06148 0.00075 0.00000 0.00317 0.00317 2.06465 R3 2.56170 0.01317 0.00000 0.04025 0.04052 2.60222 R4 2.05123 0.00024 0.00000 0.00046 0.00046 2.05169 R5 2.57674 0.00750 0.00000 0.03755 0.03748 2.61422 R6 2.06351 -0.00026 0.00000 -0.00278 -0.00278 2.06073 R7 2.80729 0.00418 0.00000 0.00992 0.00947 2.81676 R8 3.80903 0.03502 0.00000 -0.19581 -0.19581 3.61321 R9 2.05882 0.00194 0.00000 0.00237 0.00237 2.06119 R10 2.78089 0.00683 0.00000 0.00471 0.00496 2.78585 R11 2.81239 0.00089 0.00000 -0.00360 -0.00375 2.80863 R12 2.53392 -0.00025 0.00000 -0.00202 -0.00202 2.53191 R13 2.53803 0.00050 0.00000 -0.00232 -0.00232 2.53570 R14 2.70545 0.01432 0.00000 0.06235 0.06235 2.76781 R15 2.67057 0.00710 0.00000 0.02280 0.02280 2.69337 R16 2.03945 0.00027 0.00000 -0.00024 -0.00024 2.03920 R17 2.03924 0.00024 0.00000 0.00015 0.00015 2.03939 R18 2.04149 0.00015 0.00000 0.00126 0.00126 2.04274 R19 2.04173 0.00016 0.00000 0.00034 0.00034 2.04207 A1 2.05323 0.00036 0.00000 0.01936 0.02106 2.07429 A2 2.10972 -0.00093 0.00000 -0.00852 -0.01375 2.09597 A3 2.11794 0.00069 0.00000 -0.01465 -0.01275 2.10518 A4 2.06788 0.00006 0.00000 0.02252 0.02439 2.09227 A5 2.08318 0.00120 0.00000 -0.01242 -0.01810 2.06509 A6 2.12608 -0.00091 0.00000 -0.01667 -0.01478 2.11130 A7 2.12318 0.00025 0.00000 -0.00035 -0.00058 2.12260 A8 2.10554 -0.00146 0.00000 -0.03121 -0.03782 2.06772 A9 1.64545 0.01068 0.00000 0.06220 0.06322 1.70867 A10 2.03652 -0.00029 0.00000 0.00936 0.00915 2.04567 A11 1.69883 -0.01617 0.00000 -0.00573 -0.00634 1.69249 A12 1.54251 0.01271 0.00000 0.05089 0.05225 1.59475 A13 2.11375 -0.00047 0.00000 -0.01117 -0.01349 2.10025 A14 2.13454 0.00027 0.00000 -0.00888 -0.01800 2.11654 A15 2.03123 -0.00001 0.00000 0.00563 0.00270 2.03393 A16 2.02735 0.00236 0.00000 -0.00869 -0.01377 2.01358 A17 2.10262 -0.00096 0.00000 0.00011 0.00261 2.10523 A18 2.15269 -0.00147 0.00000 0.00898 0.01148 2.16417 A19 2.02730 -0.00285 0.00000 -0.01392 -0.01876 2.00854 A20 2.11352 0.00153 0.00000 0.00832 0.01065 2.12416 A21 2.14235 0.00131 0.00000 0.00572 0.00806 2.15041 A22 2.34174 -0.00269 0.00000 -0.08027 -0.08027 2.26147 A23 1.97300 0.06096 0.00000 0.14549 0.14549 2.11849 A24 2.15274 0.00027 0.00000 0.00140 0.00140 2.15413 A25 2.15888 -0.00015 0.00000 -0.00099 -0.00099 2.15789 A26 1.97153 -0.00012 0.00000 -0.00045 -0.00046 1.97107 A27 2.15787 0.00006 0.00000 -0.00208 -0.00208 2.15579 A28 2.15229 0.00001 0.00000 0.00246 0.00246 2.15475 A29 1.97300 -0.00008 0.00000 -0.00040 -0.00040 1.97260 D1 -0.03010 0.00315 0.00000 0.00339 0.00360 -0.02650 D2 -3.05597 -0.00008 0.00000 0.06712 0.06837 -2.98761 D3 3.03957 0.00515 0.00000 -0.05662 -0.05705 2.98252 D4 0.01370 0.00193 0.00000 0.00712 0.00771 0.02142 D5 -3.05040 -0.00162 0.00000 0.02231 0.02320 -3.02720 D6 0.18649 0.00111 0.00000 0.20891 0.20827 0.39475 D7 0.01659 0.00045 0.00000 -0.03852 -0.03715 -0.02056 D8 -3.02971 0.00318 0.00000 0.14807 0.14793 -2.88179 D9 3.02014 0.00473 0.00000 -0.07104 -0.07096 2.94918 D10 -0.33058 -0.00395 0.00000 -0.19782 -0.19616 -0.52675 D11 1.25155 0.01708 0.00000 -0.10417 -0.10456 1.14699 D12 -0.00173 0.00132 0.00000 -0.00779 -0.00814 -0.00987 D13 2.93073 -0.00736 0.00000 -0.13458 -0.13335 2.79739 D14 -1.77032 0.01367 0.00000 -0.04093 -0.04174 -1.81206 D15 0.43635 0.00404 0.00000 0.17729 0.17560 0.61195 D16 -2.67149 0.00636 0.00000 0.16434 0.16322 -2.50828 D17 -2.90435 -0.00415 0.00000 0.05576 0.05509 -2.84926 D18 0.27099 -0.00183 0.00000 0.04280 0.04271 0.31370 D19 -1.20445 -0.01588 0.00000 0.07529 0.07541 -1.12905 D20 1.97088 -0.01356 0.00000 0.06233 0.06302 2.03391 D21 -0.94557 0.00125 0.00000 0.07704 0.07766 -0.86791 D22 -3.08698 0.00163 0.00000 0.06588 0.06573 -3.02126 D23 1.15941 0.00081 0.00000 0.05002 0.04956 1.20897 D24 -0.06412 -0.00141 0.00000 -0.21610 -0.21506 -0.27918 D25 3.07070 -0.00248 0.00000 -0.19630 -0.19568 2.87502 D26 -3.11465 0.00122 0.00000 -0.03697 -0.03591 3.13263 D27 0.02017 0.00015 0.00000 -0.01717 -0.01652 0.00365 D28 -0.23155 -0.00108 0.00000 0.02568 0.02600 -0.20554 D29 2.91694 0.00001 0.00000 0.00551 0.00628 2.92322 D30 2.87523 -0.00346 0.00000 0.03884 0.03864 2.91387 D31 -0.25947 -0.00237 0.00000 0.01867 0.01893 -0.24054 D32 3.09406 -0.00103 0.00000 0.00539 0.00510 3.09916 D33 -0.04005 -0.00127 0.00000 0.00793 0.00764 -0.03241 D34 -0.01128 0.00138 0.00000 -0.00816 -0.00787 -0.01915 D35 3.13780 0.00114 0.00000 -0.00563 -0.00534 3.13247 D36 -0.00841 0.00051 0.00000 -0.01481 -0.01472 -0.02313 D37 -3.13965 0.00035 0.00000 -0.00938 -0.00929 3.13424 D38 3.12596 -0.00065 0.00000 0.00624 0.00616 3.13212 D39 -0.00528 -0.00080 0.00000 0.01167 0.01159 0.00630 D40 2.05929 -0.00113 0.00000 -0.23824 -0.23824 1.82104 Item Value Threshold Converged? Maximum Force 0.060957 0.000450 NO RMS Force 0.009100 0.000300 NO Maximum Displacement 0.389554 0.001800 NO RMS Displacement 0.105547 0.001200 NO Predicted change in Energy=-2.766967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480751 0.379694 -0.178653 2 6 0 -1.745873 -0.803033 -0.911959 3 1 0 -0.887667 0.310845 0.736341 4 1 0 -1.340041 -1.751536 -0.573725 5 6 0 -2.334378 -0.684452 -2.158297 6 1 0 -2.401692 -1.531621 -2.841633 7 6 0 -1.830137 1.606533 -0.697328 8 1 0 -1.533799 2.524505 -0.188201 9 6 0 -3.251574 0.464395 -2.404628 10 6 0 -2.881297 1.732313 -1.723260 11 16 0 -0.261785 1.396893 -2.458282 12 8 0 -0.897075 0.213877 -3.043182 13 8 0 0.999600 1.521420 -1.806522 14 6 0 -3.441020 2.915673 -2.018040 15 6 0 -4.339162 0.316771 -3.173065 16 1 0 -5.055367 1.106446 -3.351861 17 1 0 -4.595771 -0.607241 -3.671148 18 1 0 -3.180901 3.836816 -1.519754 19 1 0 -4.207268 3.044547 -2.766994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416640 0.000000 3 H 1.092567 2.166595 0.000000 4 H 2.172101 1.085708 2.484820 0.000000 5 C 2.404178 1.383386 3.385633 2.153658 0.000000 6 H 3.404808 2.164389 4.299866 2.513737 1.090493 7 C 1.377036 2.420573 2.149992 3.395895 2.763567 8 H 2.145488 3.411936 2.484462 4.297756 3.849625 9 C 2.845690 2.470136 3.934122 3.452031 1.490563 10 C 2.485340 2.894024 3.470557 3.979209 2.515776 11 S 2.778000 3.071369 3.431740 3.824500 2.952563 12 O 2.928088 2.509317 3.780778 3.187050 1.912029 13 O 3.178937 3.706878 3.390194 4.207844 4.013106 14 C 3.695563 4.233877 4.570706 5.318177 3.768982 15 C 4.140166 3.618247 5.215008 4.475399 2.459951 16 H 4.834800 4.533429 5.892037 5.448830 3.469250 17 H 4.782772 3.971571 5.832570 4.637156 2.721870 18 H 4.079308 4.894580 4.772982 5.959314 4.643943 19 H 4.608128 4.929857 5.546731 6.002819 4.217068 6 7 8 9 10 6 H 0.000000 7 C 3.843531 0.000000 8 H 4.924033 1.090734 0.000000 9 C 2.212996 2.497966 3.479562 0.000000 10 C 3.483395 1.474209 2.190828 1.486264 0.000000 11 S 3.647239 2.367411 2.835982 3.132295 2.741278 12 O 2.313279 2.883249 3.727645 2.452382 2.825770 13 O 4.686288 3.040554 3.169109 4.421256 3.887514 14 C 4.640790 2.460299 2.671857 2.488795 1.341837 15 C 2.698182 3.753394 4.653339 1.339827 2.496210 16 H 3.776469 4.206987 4.941769 2.136153 2.787585 17 H 2.521221 4.625271 5.595930 2.135262 3.493880 18 H 5.583426 2.734065 2.491614 3.487294 2.135442 19 H 4.920059 3.464412 3.750741 2.775219 2.137648 11 12 13 14 15 11 S 0.000000 12 O 1.464660 0.000000 13 O 1.425268 2.614645 0.000000 14 C 3.550780 3.849970 4.659162 0.000000 15 C 4.278152 3.446073 5.641010 2.982454 0.000000 16 H 4.884800 4.264194 6.262818 2.767398 1.080974 17 H 4.926564 3.840433 6.270263 4.059204 1.080617 18 H 3.918583 4.545589 4.787471 1.079100 4.057798 19 H 4.286829 4.364212 5.509437 1.079201 2.760987 16 17 18 19 16 H 0.000000 17 H 1.802747 0.000000 18 H 3.784859 5.136146 0.000000 19 H 2.194897 3.782061 1.799091 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537267 -0.545561 1.703986 2 6 0 0.077720 -1.703355 1.029302 3 1 0 1.271180 -0.658859 2.505383 4 1 0 0.474303 -2.678132 1.296311 5 6 0 -0.704657 -1.538013 -0.099548 6 1 0 -0.940021 -2.373713 -0.759386 7 6 0 0.183208 0.704931 1.248857 8 1 0 0.618794 1.598370 1.698002 9 6 0 -1.575984 -0.332021 -0.189826 10 6 0 -1.016433 0.904633 0.415626 11 16 0 1.414334 0.411842 -0.751909 12 8 0 0.615824 -0.724271 -1.217587 13 8 0 2.773172 0.451829 -0.323718 14 6 0 -1.542198 2.123080 0.216918 15 6 0 -2.785101 -0.404993 -0.762405 16 1 0 -3.469970 0.429409 -0.819262 17 1 0 -3.180123 -1.307037 -1.207384 18 1 0 -1.143870 3.022040 0.661509 19 1 0 -2.414522 2.305775 -0.391646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5655365 0.9479116 0.8580887 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0791517598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 0.006195 0.015769 -0.008220 Ang= 2.16 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) = 0.707545892641E-02 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000819267 -0.005190186 0.002383283 2 6 0.004356681 -0.001773309 0.003000774 3 1 -0.000534819 0.000007716 0.000316991 4 1 -0.000414235 0.000000346 0.000660060 5 6 -0.006893340 0.000432507 0.001228641 6 1 0.001053343 0.000183123 -0.000831420 7 6 0.002189654 0.005819560 -0.002618171 8 1 -0.000595470 0.000218893 0.000783234 9 6 -0.001638089 -0.000597296 -0.003018319 10 6 -0.001508286 0.000924160 0.000343556 11 16 -0.001052505 0.000825144 0.001247708 12 8 0.003439110 -0.001172350 -0.004768730 13 8 0.001124565 0.000304293 0.000518625 14 6 -0.000604559 -0.000078246 0.000432666 15 6 0.000129867 0.000048525 0.000412036 16 1 0.000035696 0.000036607 -0.000014392 17 1 0.000030575 0.000011573 -0.000048255 18 1 -0.000003239 -0.000001294 0.000005126 19 1 0.000065785 0.000000232 -0.000033415 ------------------------------------------------------------------- Cartesian Forces: Max 0.006893340 RMS 0.001964893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006120959 RMS 0.001182268 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01404 0.00120 0.00298 0.01044 0.01216 Eigenvalues --- 0.01709 0.01850 0.01946 0.02028 0.02084 Eigenvalues --- 0.02331 0.02833 0.03137 0.04204 0.04439 Eigenvalues --- 0.04589 0.06540 0.07750 0.08536 0.08577 Eigenvalues --- 0.08797 0.10254 0.10653 0.10776 0.10857 Eigenvalues --- 0.11090 0.13547 0.14850 0.15058 0.15970 Eigenvalues --- 0.17743 0.21278 0.26142 0.26400 0.26874 Eigenvalues --- 0.26949 0.27291 0.27976 0.28073 0.28132 Eigenvalues --- 0.37288 0.37756 0.38573 0.40009 0.47898 Eigenvalues --- 0.52322 0.61648 0.65581 0.75317 0.76668 Eigenvalues --- 0.93959 Eigenvectors required to have negative eigenvalues: R8 D10 D24 D6 D15 1 0.69938 0.24556 0.24190 -0.23657 -0.22208 D25 D16 D13 D8 A23 1 0.21279 -0.19688 0.18594 -0.18274 -0.12746 RFO step: Lambda0=2.822257378D-04 Lambda=-1.12173814D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06399740 RMS(Int)= 0.00163944 Iteration 2 RMS(Cart)= 0.00312747 RMS(Int)= 0.00047031 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00047031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67706 0.00030 0.00000 -0.01285 -0.01259 2.66447 R2 2.06465 -0.00003 0.00000 -0.00072 -0.00072 2.06393 R3 2.60222 0.00612 0.00000 0.01903 0.01894 2.62116 R4 2.05169 0.00005 0.00000 -0.00156 -0.00156 2.05013 R5 2.61422 0.00502 0.00000 0.01702 0.01736 2.63158 R6 2.06073 0.00031 0.00000 0.00231 0.00231 2.06305 R7 2.81676 0.00149 0.00000 0.00093 0.00109 2.81785 R8 3.61321 0.00401 0.00000 -0.02885 -0.02885 3.58436 R9 2.06119 0.00039 0.00000 0.00033 0.00033 2.06152 R10 2.78585 0.00217 0.00000 0.00336 0.00298 2.78883 R11 2.80863 0.00188 0.00000 0.00383 0.00357 2.81220 R12 2.53191 -0.00037 0.00000 -0.00099 -0.00099 2.53091 R13 2.53570 0.00007 0.00000 -0.00018 -0.00018 2.53553 R14 2.76781 0.00165 0.00000 0.01600 0.01600 2.78381 R15 2.69337 0.00126 0.00000 0.00798 0.00798 2.70134 R16 2.03920 0.00000 0.00000 0.00016 0.00016 2.03936 R17 2.03939 -0.00002 0.00000 -0.00029 -0.00029 2.03911 R18 2.04274 0.00001 0.00000 0.00061 0.00061 2.04335 R19 2.04207 0.00001 0.00000 0.00038 0.00038 2.04245 A1 2.07429 0.00000 0.00000 0.00942 0.00987 2.08416 A2 2.09597 0.00017 0.00000 -0.00565 -0.00657 2.08940 A3 2.10518 -0.00012 0.00000 -0.00528 -0.00489 2.10029 A4 2.09227 -0.00004 0.00000 0.00792 0.00812 2.10039 A5 2.06509 -0.00063 0.00000 -0.01046 -0.01091 2.05417 A6 2.11130 0.00078 0.00000 0.00402 0.00425 2.11556 A7 2.12260 -0.00022 0.00000 -0.00417 -0.00404 2.11856 A8 2.06772 0.00064 0.00000 0.00449 0.00391 2.07163 A9 1.70867 -0.00040 0.00000 0.00098 0.00084 1.70951 A10 2.04567 -0.00035 0.00000 0.00190 0.00230 2.04797 A11 1.69249 -0.00117 0.00000 -0.03479 -0.03487 1.65762 A12 1.59475 0.00143 0.00000 0.02872 0.02873 1.62348 A13 2.10025 0.00018 0.00000 -0.00643 -0.00711 2.09314 A14 2.11654 -0.00075 0.00000 -0.01734 -0.02008 2.09646 A15 2.03393 0.00032 0.00000 0.00123 0.00056 2.03449 A16 2.01358 0.00000 0.00000 -0.00646 -0.00773 2.00584 A17 2.10523 0.00015 0.00000 0.00188 0.00249 2.10772 A18 2.16417 -0.00016 0.00000 0.00439 0.00501 2.16917 A19 2.00854 0.00056 0.00000 0.00086 -0.00101 2.00753 A20 2.12416 -0.00019 0.00000 -0.00206 -0.00117 2.12300 A21 2.15041 -0.00037 0.00000 0.00135 0.00225 2.15266 A22 2.26147 0.00048 0.00000 -0.02099 -0.02099 2.24048 A23 2.11849 -0.00350 0.00000 -0.01916 -0.01916 2.09933 A24 2.15413 0.00000 0.00000 -0.00080 -0.00080 2.15333 A25 2.15789 -0.00001 0.00000 0.00125 0.00125 2.15914 A26 1.97107 0.00001 0.00000 -0.00044 -0.00044 1.97063 A27 2.15579 -0.00004 0.00000 -0.00042 -0.00043 2.15536 A28 2.15475 0.00002 0.00000 0.00023 0.00023 2.15498 A29 1.97260 0.00002 0.00000 0.00023 0.00023 1.97283 D1 -0.02650 0.00005 0.00000 0.01424 0.01412 -0.01238 D2 -2.98761 -0.00070 0.00000 0.00475 0.00449 -2.98311 D3 2.98252 0.00051 0.00000 0.00097 0.00086 2.98337 D4 0.02142 -0.00025 0.00000 -0.00852 -0.00877 0.01264 D5 -3.02720 -0.00074 0.00000 0.00091 0.00089 -3.02632 D6 0.39475 0.00028 0.00000 0.09596 0.09532 0.49007 D7 -0.02056 -0.00027 0.00000 -0.01147 -0.01137 -0.03193 D8 -2.88179 0.00074 0.00000 0.08358 0.08306 -2.79873 D9 2.94918 -0.00016 0.00000 -0.04373 -0.04364 2.90554 D10 -0.52675 0.00002 0.00000 -0.03570 -0.03563 -0.56238 D11 1.14699 0.00158 0.00000 -0.00113 -0.00110 1.14589 D12 -0.00987 -0.00083 0.00000 -0.05372 -0.05376 -0.06363 D13 2.79739 -0.00065 0.00000 -0.04569 -0.04575 2.75164 D14 -1.81206 0.00091 0.00000 -0.01112 -0.01122 -1.82328 D15 0.61195 -0.00016 0.00000 -0.01187 -0.01189 0.60006 D16 -2.50828 0.00023 0.00000 -0.00237 -0.00235 -2.51063 D17 -2.84926 0.00002 0.00000 -0.00539 -0.00545 -2.85470 D18 0.31370 0.00041 0.00000 0.00411 0.00409 0.31779 D19 -1.12905 -0.00058 0.00000 -0.02944 -0.02951 -1.15856 D20 2.03391 -0.00019 0.00000 -0.01994 -0.01997 2.01394 D21 -0.86791 -0.00042 0.00000 -0.06991 -0.06963 -0.93754 D22 -3.02126 0.00018 0.00000 -0.05723 -0.05748 -3.07873 D23 1.20897 0.00043 0.00000 -0.06031 -0.06035 1.14862 D24 -0.27918 -0.00061 0.00000 -0.13729 -0.13714 -0.41632 D25 2.87502 -0.00063 0.00000 -0.15006 -0.14987 2.72515 D26 3.13263 0.00038 0.00000 -0.04465 -0.04474 3.08789 D27 0.00365 0.00036 0.00000 -0.05742 -0.05747 -0.05383 D28 -0.20554 0.00072 0.00000 0.09451 0.09464 -0.11091 D29 2.92322 0.00074 0.00000 0.10746 0.10758 3.03081 D30 2.91387 0.00031 0.00000 0.08461 0.08467 2.99855 D31 -0.24054 0.00034 0.00000 0.09757 0.09762 -0.14292 D32 3.09916 -0.00018 0.00000 0.00002 -0.00005 3.09911 D33 -0.03241 -0.00026 0.00000 -0.00503 -0.00510 -0.03751 D34 -0.01915 0.00025 0.00000 0.01051 0.01058 -0.00857 D35 3.13247 0.00016 0.00000 0.00546 0.00553 3.13800 D36 -0.02313 0.00001 0.00000 0.01047 0.01045 -0.01268 D37 3.13424 -0.00004 0.00000 0.00956 0.00954 -3.13941 D38 3.13212 -0.00002 0.00000 -0.00335 -0.00333 3.12879 D39 0.00630 -0.00007 0.00000 -0.00426 -0.00424 0.00206 D40 1.82104 0.00019 0.00000 0.05971 0.05971 1.88076 Item Value Threshold Converged? Maximum Force 0.006121 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.218896 0.001800 NO RMS Displacement 0.064336 0.001200 NO Predicted change in Energy=-4.803068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474384 0.394626 -0.186652 2 6 0 -1.768984 -0.794969 -0.883867 3 1 0 -0.895895 0.344941 0.738417 4 1 0 -1.414725 -1.750443 -0.511663 5 6 0 -2.336467 -0.679319 -2.150298 6 1 0 -2.389165 -1.532212 -2.829743 7 6 0 -1.766914 1.620939 -0.765019 8 1 0 -1.443937 2.542740 -0.279165 9 6 0 -3.240520 0.473729 -2.427194 10 6 0 -2.875440 1.737960 -1.732188 11 16 0 -0.260940 1.363333 -2.475304 12 8 0 -0.863765 0.136339 -3.024119 13 8 0 1.000132 1.515840 -1.819652 14 6 0 -3.495470 2.906983 -1.954053 15 6 0 -4.311489 0.329926 -3.218440 16 1 0 -5.016719 1.124835 -3.418371 17 1 0 -4.562564 -0.594160 -3.719635 18 1 0 -3.238846 3.821683 -1.442087 19 1 0 -4.309865 3.030075 -2.651159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409977 0.000000 3 H 1.092187 2.166445 0.000000 4 H 2.170372 1.084880 2.494498 0.000000 5 C 2.398427 1.392573 3.386596 2.163802 0.000000 6 H 3.396389 2.171309 4.299456 2.524015 1.091718 7 C 1.387056 2.418831 2.155729 3.399183 2.744918 8 H 2.150320 3.407583 2.483172 4.299573 3.831372 9 C 2.854036 2.481304 3.941440 3.456838 1.491142 10 C 2.481166 2.891302 3.458756 3.973956 2.511682 11 S 2.765640 3.076546 3.430494 3.857811 2.930165 12 O 2.913896 2.503485 3.768451 3.189975 1.896764 13 O 3.169706 3.726062 3.392586 4.267431 4.007610 14 C 3.677014 4.222618 4.535554 5.301095 3.774039 15 C 4.152721 3.630420 5.227163 4.477256 2.461751 16 H 4.850293 4.545013 5.904940 5.448902 3.470841 17 H 4.795469 3.985724 5.848128 4.640793 2.724992 18 H 4.053906 4.877046 4.725648 5.936471 4.644876 19 H 4.589045 4.920402 5.509480 5.984365 4.231403 6 7 8 9 10 6 H 0.000000 7 C 3.820032 0.000000 8 H 4.899401 1.090910 0.000000 9 C 2.215998 2.500086 3.481745 0.000000 10 C 3.483549 1.475784 2.192749 1.488152 0.000000 11 S 3.610976 2.293336 2.759258 3.109920 2.743752 12 O 2.269073 2.850131 3.696233 2.473684 2.877692 13 O 4.668858 2.963079 3.066120 4.408880 3.882917 14 C 4.658025 2.460816 2.673333 2.491905 1.341744 15 C 2.704435 3.763091 4.664627 1.339300 2.500749 16 H 3.782911 4.224645 4.962846 2.135709 2.793602 17 H 2.528934 4.631639 5.603821 2.135086 3.497873 18 H 5.595689 2.732814 2.491943 3.489876 2.134976 19 H 4.953326 3.465514 3.751986 2.780030 2.138140 11 12 13 14 15 11 S 0.000000 12 O 1.473129 0.000000 13 O 1.429489 2.613020 0.000000 14 C 3.621704 3.968297 4.707842 0.000000 15 C 4.245836 3.458618 5.619281 2.984257 0.000000 16 H 4.854244 4.287142 6.237890 2.763056 1.081297 17 H 4.887136 3.833860 6.245447 4.063739 1.080819 18 H 3.997367 4.661072 4.840289 1.079185 4.061818 19 H 4.382094 4.515353 5.583939 1.079050 2.759097 16 17 18 19 16 H 0.000000 17 H 1.803320 0.000000 18 H 3.786756 5.141899 0.000000 19 H 2.172140 3.786895 1.798772 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543470 -0.427092 1.726234 2 6 0 0.085236 -1.629069 1.148906 3 1 0 1.264593 -0.466345 2.545571 4 1 0 0.453886 -2.584501 1.506973 5 6 0 -0.678745 -1.539472 -0.011941 6 1 0 -0.880891 -2.417311 -0.628694 7 6 0 0.213374 0.786352 1.140987 8 1 0 0.652723 1.710454 1.519263 9 6 0 -1.564531 -0.354204 -0.196404 10 6 0 -1.033942 0.918479 0.363372 11 16 0 1.402063 0.376485 -0.776933 12 8 0 0.663136 -0.840319 -1.155729 13 8 0 2.759875 0.491747 -0.345075 14 6 0 -1.630088 2.107333 0.185857 15 6 0 -2.757161 -0.476575 -0.793384 16 1 0 -3.450081 0.344410 -0.916052 17 1 0 -3.128318 -1.407361 -1.198414 18 1 0 -1.252091 3.028936 0.601075 19 1 0 -2.542584 2.242024 -0.374105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5652823 0.9473914 0.8575905 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0915192782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999579 0.027850 0.001257 -0.008082 Ang= 3.33 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) = 0.642705232929E-02 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001352294 -0.006673905 0.000955932 2 6 0.002406510 0.001586335 0.003476943 3 1 -0.000389758 -0.000122318 0.000221928 4 1 -0.000292419 -0.000078424 0.000065319 5 6 0.001307536 0.001298892 -0.003243884 6 1 -0.000371953 -0.000332214 0.000219375 7 6 0.001833173 0.004899976 -0.003807918 8 1 -0.000557971 0.000497688 0.000940189 9 6 -0.000134679 -0.000091703 -0.000044869 10 6 -0.001865102 0.000908054 -0.000998254 11 16 0.000093142 0.002943583 0.004033250 12 8 -0.004807417 -0.004640725 -0.002172733 13 8 0.000909086 0.000231529 0.000391939 14 6 0.000001917 -0.000563990 0.000038251 15 6 0.000407403 0.000133573 -0.000007869 16 1 0.000048711 0.000045258 -0.000021346 17 1 -0.000000805 -0.000023969 -0.000004899 18 1 0.000002776 0.000007747 0.000035614 19 1 0.000057555 -0.000025387 -0.000076971 ------------------------------------------------------------------- Cartesian Forces: Max 0.006673905 RMS 0.001904350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007249662 RMS 0.001417171 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02510 0.00196 0.00543 0.01042 0.01534 Eigenvalues --- 0.01746 0.01843 0.01944 0.02029 0.02042 Eigenvalues --- 0.02338 0.02819 0.03133 0.04309 0.04440 Eigenvalues --- 0.04654 0.06530 0.07752 0.08536 0.08583 Eigenvalues --- 0.08838 0.10217 0.10570 0.10770 0.10851 Eigenvalues --- 0.10967 0.13526 0.14721 0.15049 0.15892 Eigenvalues --- 0.17736 0.21245 0.26138 0.26396 0.26874 Eigenvalues --- 0.26948 0.27282 0.27975 0.28058 0.28127 Eigenvalues --- 0.37191 0.37681 0.38507 0.39963 0.47864 Eigenvalues --- 0.52298 0.61467 0.65417 0.75309 0.76662 Eigenvalues --- 0.93957 Eigenvectors required to have negative eigenvalues: R8 D24 D25 D6 D8 1 0.66192 0.30423 0.29004 -0.25837 -0.21478 D10 D13 D15 D30 R14 1 0.20723 0.17506 -0.14359 -0.12952 -0.12267 RFO step: Lambda0=7.386828425D-04 Lambda=-8.11434039D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04556864 RMS(Int)= 0.00224018 Iteration 2 RMS(Cart)= 0.00449932 RMS(Int)= 0.00024990 Iteration 3 RMS(Cart)= 0.00002759 RMS(Int)= 0.00024938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66447 -0.00190 0.00000 0.00712 0.00711 2.67158 R2 2.06393 -0.00001 0.00000 -0.00035 -0.00035 2.06358 R3 2.62116 0.00608 0.00000 -0.00198 -0.00188 2.61928 R4 2.05013 0.00000 0.00000 0.00101 0.00101 2.05114 R5 2.63158 0.00274 0.00000 -0.01058 -0.01070 2.62088 R6 2.06305 0.00014 0.00000 0.00072 0.00072 2.06376 R7 2.81785 0.00019 0.00000 -0.00548 -0.00564 2.81221 R8 3.58436 -0.00462 0.00000 0.12903 0.12903 3.71339 R9 2.06152 0.00067 0.00000 0.00108 0.00108 2.06260 R10 2.78883 0.00144 0.00000 0.00235 0.00251 2.79134 R11 2.81220 -0.00020 0.00000 0.00043 0.00044 2.81264 R12 2.53091 -0.00036 0.00000 0.00098 0.00098 2.53189 R13 2.53553 -0.00054 0.00000 -0.00048 -0.00048 2.53505 R14 2.78381 0.00470 0.00000 -0.00739 -0.00739 2.77642 R15 2.70134 0.00101 0.00000 -0.00105 -0.00105 2.70029 R16 2.03936 0.00002 0.00000 0.00010 0.00010 2.03946 R17 2.03911 0.00000 0.00000 0.00084 0.00084 2.03995 R18 2.04335 0.00001 0.00000 -0.00059 -0.00059 2.04276 R19 2.04245 0.00002 0.00000 -0.00014 -0.00014 2.04231 A1 2.08416 -0.00005 0.00000 -0.00283 -0.00267 2.08149 A2 2.08940 -0.00001 0.00000 0.00394 0.00346 2.09286 A3 2.10029 0.00009 0.00000 0.00122 0.00140 2.10170 A4 2.10039 0.00026 0.00000 -0.00607 -0.00588 2.09451 A5 2.05417 -0.00055 0.00000 0.00937 0.00853 2.06270 A6 2.11556 0.00028 0.00000 0.00179 0.00193 2.11749 A7 2.11856 -0.00005 0.00000 -0.00615 -0.00628 2.11228 A8 2.07163 0.00092 0.00000 0.02521 0.02409 2.09571 A9 1.70951 -0.00159 0.00000 0.00191 0.00260 1.71211 A10 2.04797 -0.00069 0.00000 -0.00382 -0.00389 2.04408 A11 1.65762 0.00190 0.00000 0.01539 0.01515 1.67277 A12 1.62348 -0.00087 0.00000 -0.06698 -0.06677 1.55672 A13 2.09314 0.00010 0.00000 0.00021 0.00035 2.09349 A14 2.09646 -0.00045 0.00000 0.00639 0.00596 2.10243 A15 2.03449 0.00013 0.00000 -0.00149 -0.00135 2.03314 A16 2.00584 0.00062 0.00000 0.00529 0.00447 2.01031 A17 2.10772 -0.00026 0.00000 -0.00139 -0.00101 2.10670 A18 2.16917 -0.00035 0.00000 -0.00353 -0.00316 2.16602 A19 2.00753 -0.00036 0.00000 0.00887 0.00841 2.01593 A20 2.12300 0.00049 0.00000 -0.00703 -0.00680 2.11620 A21 2.15266 -0.00013 0.00000 -0.00184 -0.00161 2.15105 A22 2.24048 0.00030 0.00000 0.00644 0.00644 2.24692 A23 2.09933 -0.00725 0.00000 -0.03472 -0.03472 2.06461 A24 2.15333 0.00001 0.00000 0.00116 0.00116 2.15449 A25 2.15914 -0.00005 0.00000 -0.00111 -0.00111 2.15803 A26 1.97063 0.00004 0.00000 -0.00001 -0.00001 1.97062 A27 2.15536 -0.00005 0.00000 0.00092 0.00092 2.15629 A28 2.15498 0.00002 0.00000 -0.00098 -0.00098 2.15400 A29 1.97283 0.00003 0.00000 0.00007 0.00007 1.97290 D1 -0.01238 -0.00046 0.00000 -0.00841 -0.00834 -0.02072 D2 -2.98311 -0.00045 0.00000 -0.04159 -0.04148 -3.02460 D3 2.98337 -0.00027 0.00000 0.00975 0.00993 2.99331 D4 0.01264 -0.00025 0.00000 -0.02344 -0.02321 -0.01057 D5 -3.02632 -0.00055 0.00000 -0.02294 -0.02303 -3.04934 D6 0.49007 0.00007 0.00000 -0.03820 -0.03826 0.45181 D7 -0.03193 -0.00036 0.00000 -0.00495 -0.00488 -0.03681 D8 -2.79873 0.00026 0.00000 -0.02021 -0.02012 -2.81885 D9 2.90554 -0.00017 0.00000 0.02705 0.02720 2.93274 D10 -0.56238 0.00032 0.00000 0.08011 0.08050 -0.48188 D11 1.14589 -0.00141 0.00000 0.00895 0.00903 1.15492 D12 -0.06363 -0.00015 0.00000 -0.00564 -0.00560 -0.06923 D13 2.75164 0.00033 0.00000 0.04742 0.04770 2.79934 D14 -1.82328 -0.00139 0.00000 -0.02374 -0.02378 -1.84706 D15 0.60006 -0.00020 0.00000 -0.08060 -0.08093 0.51913 D16 -2.51063 -0.00046 0.00000 -0.09345 -0.09383 -2.60446 D17 -2.85470 0.00037 0.00000 -0.03040 -0.03037 -2.88508 D18 0.31779 0.00011 0.00000 -0.04326 -0.04328 0.27452 D19 -1.15856 0.00198 0.00000 -0.04878 -0.04835 -1.20690 D20 2.01394 0.00172 0.00000 -0.06164 -0.06125 1.95269 D21 -0.93754 0.00081 0.00000 0.12383 0.12387 -0.81366 D22 -3.07873 0.00074 0.00000 0.12637 0.12636 -2.95237 D23 1.14862 0.00135 0.00000 0.13705 0.13701 1.28563 D24 -0.41632 -0.00027 0.00000 0.03428 0.03425 -0.38207 D25 2.72515 0.00004 0.00000 0.03083 0.03080 2.75596 D26 3.08789 0.00033 0.00000 0.01923 0.01924 3.10713 D27 -0.05383 0.00064 0.00000 0.01578 0.01579 -0.03803 D28 -0.11091 0.00073 0.00000 0.02433 0.02430 -0.08661 D29 3.03081 0.00042 0.00000 0.02784 0.02783 3.05863 D30 2.99855 0.00101 0.00000 0.03775 0.03775 3.03630 D31 -0.14292 0.00070 0.00000 0.04126 0.04127 -0.10165 D32 3.09911 0.00020 0.00000 0.01313 0.01312 3.11223 D33 -0.03751 0.00016 0.00000 0.00936 0.00935 -0.02816 D34 -0.00857 -0.00011 0.00000 -0.00114 -0.00113 -0.00969 D35 3.13800 -0.00015 0.00000 -0.00491 -0.00490 3.13310 D36 -0.01268 -0.00018 0.00000 0.00466 0.00465 -0.00803 D37 -3.13941 -0.00024 0.00000 0.00169 0.00169 -3.13772 D38 3.12879 0.00015 0.00000 0.00092 0.00093 3.12971 D39 0.00206 0.00009 0.00000 -0.00204 -0.00204 0.00002 D40 1.88076 0.00020 0.00000 -0.08281 -0.08281 1.79795 Item Value Threshold Converged? Maximum Force 0.007250 0.000450 NO RMS Force 0.001417 0.000300 NO Maximum Displacement 0.222667 0.001800 NO RMS Displacement 0.047165 0.001200 NO Predicted change in Energy=-6.586596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450899 0.411352 -0.185382 2 6 0 -1.738592 -0.784654 -0.882137 3 1 0 -0.861209 0.365655 0.732575 4 1 0 -1.358178 -1.732237 -0.514038 5 6 0 -2.365291 -0.689562 -2.115720 6 1 0 -2.436245 -1.554139 -2.779158 7 6 0 -1.783795 1.634733 -0.745464 8 1 0 -1.485375 2.560227 -0.249750 9 6 0 -3.247503 0.470523 -2.416577 10 6 0 -2.889047 1.736140 -1.720143 11 16 0 -0.246089 1.345595 -2.467854 12 8 0 -0.911747 0.196824 -3.097002 13 8 0 1.028445 1.398009 -1.823913 14 6 0 -3.515822 2.901108 -1.942845 15 6 0 -4.292947 0.338508 -3.244064 16 1 0 -4.978085 1.142420 -3.473930 17 1 0 -4.538663 -0.584314 -3.750062 18 1 0 -3.265608 3.818282 -1.432023 19 1 0 -4.329306 3.018377 -2.642704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413742 0.000000 3 H 1.092002 2.168019 0.000000 4 H 2.170619 1.085415 2.490416 0.000000 5 C 2.402984 1.386911 3.389474 2.160286 0.000000 6 H 3.400255 2.162756 4.301001 2.514899 1.092097 7 C 1.386063 2.423666 2.155533 3.401646 2.760088 8 H 2.150115 3.413541 2.484088 4.302473 3.849316 9 C 2.865226 2.491343 3.952538 3.470066 1.488157 10 C 2.485724 2.894859 3.464994 3.978428 2.512933 11 S 2.744822 3.046313 3.403145 3.811455 2.959203 12 O 2.968878 2.559805 3.833630 3.254579 1.965042 13 O 3.131361 3.647939 3.342481 4.148516 3.995067 14 C 3.681231 4.227114 4.542396 5.307052 3.774456 15 C 4.175893 3.655807 5.252735 4.511530 2.458851 16 H 4.877504 4.574420 5.936895 5.488929 3.468081 17 H 4.820019 4.013170 5.875385 4.680285 2.721341 18 H 4.056409 4.880694 4.731517 5.940476 4.647437 19 H 4.595676 4.926910 5.518799 5.993927 4.228934 6 7 8 9 10 6 H 0.000000 7 C 3.838034 0.000000 8 H 4.922404 1.091479 0.000000 9 C 2.211077 2.508076 3.488137 0.000000 10 C 3.486040 1.477113 2.193506 1.488387 0.000000 11 S 3.647211 2.326965 2.816229 3.126798 2.774315 12 O 2.343286 2.890983 3.744539 2.448193 2.859187 13 O 4.650994 3.021223 3.185598 4.415339 3.933427 14 C 4.659842 2.457100 2.665611 2.490814 1.341489 15 C 2.691764 3.770815 4.667378 1.339819 2.499329 16 H 3.770290 4.229703 4.960296 2.136435 2.791479 17 H 2.510653 4.641236 5.609179 2.134938 3.496614 18 H 5.600493 2.726723 2.479859 3.489579 2.135445 19 H 4.950778 3.463180 3.744873 2.777227 2.137661 11 12 13 14 15 11 S 0.000000 12 O 1.469218 0.000000 13 O 1.428932 2.613034 0.000000 14 C 3.658744 3.927650 4.787882 0.000000 15 C 4.241909 3.387362 5.608618 2.977249 0.000000 16 H 4.842030 4.191818 6.234284 2.752348 1.080984 17 H 4.877991 3.767120 6.215493 4.057142 1.080745 18 H 4.037898 4.629015 4.944714 1.079238 4.055582 19 H 4.416043 4.455027 5.656988 1.079496 2.746754 16 17 18 19 16 H 0.000000 17 H 1.803039 0.000000 18 H 3.776533 5.135838 0.000000 19 H 2.151992 3.774845 1.799180 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584970 -0.337112 1.732629 2 6 0 0.163606 -1.574594 1.194339 3 1 0 1.319876 -0.328894 2.540288 4 1 0 0.584212 -2.501689 1.570785 5 6 0 -0.660050 -1.557169 0.078629 6 1 0 -0.856497 -2.468450 -0.490275 7 6 0 0.183622 0.848309 1.136920 8 1 0 0.577073 1.800166 1.498156 9 6 0 -1.560252 -0.397634 -0.165759 10 6 0 -1.068004 0.907011 0.354710 11 16 0 1.404297 0.378054 -0.787548 12 8 0 0.622609 -0.795447 -1.200416 13 8 0 2.769741 0.441525 -0.371159 14 6 0 -1.703213 2.069679 0.144220 15 6 0 -2.732168 -0.561839 -0.794064 16 1 0 -3.432307 0.242285 -0.972151 17 1 0 -3.075360 -1.513459 -1.174393 18 1 0 -1.354873 3.015910 0.529006 19 1 0 -2.620749 2.156738 -0.417794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5662490 0.9359221 0.8587755 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6231150556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.014735 -0.003237 -0.009630 Ang= 2.05 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) = 0.661239950722E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059198 0.002319552 0.000266583 2 6 -0.002217106 -0.000577021 -0.002520808 3 1 0.000268081 -0.000051151 -0.000122437 4 1 0.000225849 -0.000022579 -0.000353874 5 6 -0.001599333 -0.001561585 0.001755731 6 1 0.000212590 0.000452989 -0.000049226 7 6 -0.000035080 -0.002060674 0.001810474 8 1 0.000285744 0.000016757 -0.000364106 9 6 0.000582436 -0.000181730 0.001332462 10 6 -0.000089959 0.000230793 -0.000578460 11 16 -0.000234059 -0.000099327 -0.003118051 12 8 0.003579748 0.001209746 0.001852483 13 8 -0.000605579 0.000049590 0.000205172 14 6 -0.000202693 0.000190674 -0.000116698 15 6 -0.000076574 0.000095880 -0.000078347 16 1 0.000001936 0.000005588 0.000017813 17 1 -0.000007757 -0.000005381 0.000002830 18 1 -0.000008956 0.000010581 -0.000016539 19 1 -0.000020091 -0.000022701 0.000074996 ------------------------------------------------------------------- Cartesian Forces: Max 0.003579748 RMS 0.001059354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004239499 RMS 0.000802351 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02918 0.00052 0.00952 0.01042 0.01503 Eigenvalues --- 0.01725 0.01831 0.01941 0.02009 0.02073 Eigenvalues --- 0.02347 0.02846 0.03228 0.04371 0.04440 Eigenvalues --- 0.04739 0.06636 0.07776 0.08536 0.08589 Eigenvalues --- 0.08896 0.10241 0.10596 0.10780 0.10868 Eigenvalues --- 0.10986 0.13595 0.14756 0.15047 0.15912 Eigenvalues --- 0.17744 0.21321 0.26137 0.26399 0.26874 Eigenvalues --- 0.26948 0.27284 0.27976 0.28070 0.28129 Eigenvalues --- 0.37287 0.37771 0.38608 0.39983 0.47906 Eigenvalues --- 0.52327 0.61608 0.65600 0.75309 0.76668 Eigenvalues --- 0.94052 Eigenvectors required to have negative eigenvalues: R8 D24 D10 D6 D25 1 -0.71051 -0.24395 -0.23507 0.23098 -0.22132 D15 D16 D13 D8 R14 1 0.20506 0.19736 -0.18604 0.18600 0.12391 RFO step: Lambda0=1.928396728D-04 Lambda=-6.18025000D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07033091 RMS(Int)= 0.00195717 Iteration 2 RMS(Cart)= 0.00369675 RMS(Int)= 0.00023986 Iteration 3 RMS(Cart)= 0.00001405 RMS(Int)= 0.00023977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67158 0.00096 0.00000 -0.00742 -0.00717 2.66441 R2 2.06358 0.00004 0.00000 -0.00025 -0.00025 2.06334 R3 2.61928 -0.00190 0.00000 0.00840 0.00851 2.62779 R4 2.05114 -0.00002 0.00000 0.00063 0.00063 2.05176 R5 2.62088 -0.00247 0.00000 0.00502 0.00515 2.62603 R6 2.06376 -0.00034 0.00000 -0.00044 -0.00044 2.06332 R7 2.81221 -0.00036 0.00000 -0.00129 -0.00133 2.81088 R8 3.71339 0.00308 0.00000 -0.03263 -0.03263 3.68076 R9 2.06260 -0.00007 0.00000 0.00179 0.00179 2.06438 R10 2.79134 0.00050 0.00000 0.00285 0.00268 2.79402 R11 2.81264 0.00006 0.00000 -0.00148 -0.00173 2.81092 R12 2.53189 0.00009 0.00000 0.00106 0.00106 2.53295 R13 2.53505 0.00027 0.00000 0.00009 0.00009 2.53514 R14 2.77642 -0.00167 0.00000 0.01086 0.01086 2.78728 R15 2.70029 -0.00045 0.00000 0.00485 0.00485 2.70514 R16 2.03946 0.00000 0.00000 0.00021 0.00021 2.03968 R17 2.03995 -0.00004 0.00000 -0.00036 -0.00036 2.03959 R18 2.04276 0.00000 0.00000 0.00042 0.00042 2.04318 R19 2.04231 0.00001 0.00000 0.00025 0.00025 2.04256 A1 2.08149 0.00010 0.00000 0.00453 0.00468 2.08617 A2 2.09286 -0.00037 0.00000 -0.00482 -0.00510 2.08776 A3 2.10170 0.00025 0.00000 0.00004 0.00016 2.10186 A4 2.09451 -0.00018 0.00000 0.00526 0.00533 2.09984 A5 2.06270 0.00083 0.00000 -0.00018 -0.00046 2.06224 A6 2.11749 -0.00067 0.00000 -0.00701 -0.00690 2.11059 A7 2.11228 -0.00032 0.00000 -0.00556 -0.00530 2.10698 A8 2.09571 -0.00044 0.00000 0.00525 0.00490 2.10062 A9 1.71211 0.00043 0.00000 -0.02940 -0.02948 1.68263 A10 2.04408 0.00072 0.00000 0.00023 0.00032 2.04439 A11 1.67277 -0.00070 0.00000 0.01782 0.01773 1.69050 A12 1.55672 0.00047 0.00000 0.01350 0.01362 1.57033 A13 2.09349 0.00011 0.00000 -0.00378 -0.00370 2.08979 A14 2.10243 -0.00001 0.00000 -0.00624 -0.00711 2.09531 A15 2.03314 0.00000 0.00000 -0.00179 -0.00168 2.03147 A16 2.01031 0.00019 0.00000 0.00251 0.00144 2.01175 A17 2.10670 0.00006 0.00000 -0.00269 -0.00230 2.10440 A18 2.16602 -0.00025 0.00000 0.00060 0.00099 2.16701 A19 2.01593 -0.00029 0.00000 -0.00330 -0.00441 2.01152 A20 2.11620 0.00029 0.00000 0.00029 0.00083 2.11703 A21 2.15105 0.00000 0.00000 0.00300 0.00355 2.15460 A22 2.24692 0.00045 0.00000 -0.01198 -0.01198 2.23493 A23 2.06461 0.00424 0.00000 0.02247 0.02247 2.08708 A24 2.15449 0.00003 0.00000 -0.00075 -0.00075 2.15374 A25 2.15803 -0.00002 0.00000 0.00112 0.00112 2.15914 A26 1.97062 -0.00001 0.00000 -0.00039 -0.00039 1.97023 A27 2.15629 -0.00002 0.00000 -0.00005 -0.00005 2.15624 A28 2.15400 0.00001 0.00000 0.00022 0.00022 2.15422 A29 1.97290 0.00001 0.00000 -0.00017 -0.00017 1.97273 D1 -0.02072 0.00008 0.00000 0.00908 0.00896 -0.01176 D2 -3.02460 0.00033 0.00000 0.02522 0.02514 -2.99946 D3 2.99331 -0.00003 0.00000 0.00685 0.00673 3.00004 D4 -0.01057 0.00022 0.00000 0.02299 0.02291 0.01234 D5 -3.04934 0.00021 0.00000 -0.01407 -0.01413 -3.06347 D6 0.45181 -0.00009 0.00000 0.02415 0.02396 0.47576 D7 -0.03681 0.00008 0.00000 -0.01601 -0.01605 -0.05287 D8 -2.81885 -0.00022 0.00000 0.02221 0.02203 -2.79681 D9 2.93274 -0.00019 0.00000 -0.00998 -0.00995 2.92279 D10 -0.48188 -0.00027 0.00000 -0.01027 -0.01023 -0.49210 D11 1.15492 0.00045 0.00000 -0.01087 -0.01095 1.14397 D12 -0.06923 0.00002 0.00000 0.00536 0.00531 -0.06392 D13 2.79934 -0.00006 0.00000 0.00507 0.00504 2.80437 D14 -1.84706 0.00067 0.00000 0.00447 0.00432 -1.84274 D15 0.51913 0.00016 0.00000 -0.04997 -0.05011 0.46902 D16 -2.60446 0.00017 0.00000 -0.07485 -0.07494 -2.67940 D17 -2.88508 -0.00006 0.00000 -0.05118 -0.05128 -2.93635 D18 0.27452 -0.00005 0.00000 -0.07605 -0.07610 0.19841 D19 -1.20690 -0.00057 0.00000 -0.02421 -0.02430 -1.23120 D20 1.95269 -0.00056 0.00000 -0.04908 -0.04912 1.90357 D21 -0.81366 -0.00168 0.00000 -0.11837 -0.11820 -0.93186 D22 -2.95237 -0.00128 0.00000 -0.11056 -0.11040 -3.06277 D23 1.28563 -0.00203 0.00000 -0.11291 -0.11324 1.17238 D24 -0.38207 0.00010 0.00000 -0.08362 -0.08355 -0.46562 D25 2.75596 -0.00002 0.00000 -0.08843 -0.08838 2.66757 D26 3.10713 -0.00021 0.00000 -0.04631 -0.04633 3.06079 D27 -0.03803 -0.00032 0.00000 -0.05112 -0.05117 -0.08921 D28 -0.08661 -0.00024 0.00000 0.09183 0.09176 0.00515 D29 3.05863 -0.00012 0.00000 0.09675 0.09672 -3.12783 D30 3.03630 -0.00025 0.00000 0.11763 0.11755 -3.12934 D31 -0.10165 -0.00013 0.00000 0.12255 0.12251 0.02087 D32 3.11223 -0.00001 0.00000 0.01897 0.01894 3.13117 D33 -0.02816 0.00000 0.00000 0.02036 0.02032 -0.00784 D34 -0.00969 0.00000 0.00000 -0.00823 -0.00820 -0.01789 D35 3.13310 0.00001 0.00000 -0.00685 -0.00681 3.12629 D36 -0.00803 0.00007 0.00000 0.00665 0.00668 -0.00135 D37 -3.13772 0.00013 0.00000 0.00855 0.00858 -3.12914 D38 3.12971 -0.00006 0.00000 0.00144 0.00141 3.13113 D39 0.00002 0.00000 0.00000 0.00334 0.00331 0.00334 D40 1.79795 -0.00090 0.00000 0.04402 0.04402 1.84197 Item Value Threshold Converged? Maximum Force 0.004239 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.198048 0.001800 NO RMS Displacement 0.070611 0.001200 NO Predicted change in Energy=-2.514072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424859 0.419013 -0.195927 2 6 0 -1.763846 -0.783122 -0.850073 3 1 0 -0.811844 0.385978 0.707014 4 1 0 -1.409368 -1.734789 -0.465990 5 6 0 -2.395473 -0.702038 -2.085210 6 1 0 -2.494575 -1.584832 -2.720046 7 6 0 -1.740508 1.636661 -0.788689 8 1 0 -1.414374 2.568073 -0.320182 9 6 0 -3.243758 0.473046 -2.420031 10 6 0 -2.889019 1.733716 -1.714731 11 16 0 -0.280066 1.334363 -2.514045 12 8 0 -0.902127 0.104956 -3.040465 13 8 0 0.981121 1.470783 -1.850737 14 6 0 -3.554080 2.886769 -1.881718 15 6 0 -4.242568 0.362291 -3.307010 16 1 0 -4.893849 1.181438 -3.578733 17 1 0 -4.481429 -0.556909 -3.823066 18 1 0 -3.301808 3.798769 -1.362475 19 1 0 -4.403527 2.998681 -2.538080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409946 0.000000 3 H 1.091870 2.167400 0.000000 4 H 2.170722 1.085746 2.496122 0.000000 5 C 2.401715 1.389637 3.389421 2.158900 0.000000 6 H 3.395712 2.161829 4.296559 2.506178 1.091862 7 C 1.390564 2.420674 2.159572 3.403008 2.753082 8 H 2.152675 3.410781 2.485903 4.305335 3.843372 9 C 2.873665 2.496570 3.962347 3.472433 1.487452 10 C 2.485754 2.889311 3.463510 3.972310 2.512716 11 S 2.742643 3.074760 3.399625 3.858697 2.967453 12 O 2.909171 2.515762 3.759085 3.204664 1.947777 13 O 3.103765 3.690022 3.306602 4.231743 4.022128 14 C 3.669508 4.211570 4.524969 5.287993 3.776680 15 C 4.197802 3.673224 5.280419 4.527269 2.457103 16 H 4.904953 4.593691 5.971863 5.507736 3.466984 17 H 4.842642 4.034243 5.905635 4.700523 2.718901 18 H 4.038133 4.860206 4.704237 5.916525 4.647693 19 H 4.583975 4.911142 5.500639 5.971958 4.234701 6 7 8 9 10 6 H 0.000000 7 C 3.831027 0.000000 8 H 4.916584 1.092425 0.000000 9 C 2.210462 2.505002 3.484989 0.000000 10 C 3.489843 1.478529 2.194423 1.487474 0.000000 11 S 3.669902 2.280598 2.760749 3.087746 2.757720 12 O 2.343916 2.849473 3.705304 2.450237 2.891050 13 O 4.708815 2.926213 3.047136 4.378261 3.881444 14 C 4.671247 2.458968 2.668014 2.492416 1.341537 15 C 2.681659 3.771772 4.667473 1.340381 2.499652 16 H 3.761131 4.234989 4.964640 2.137104 2.792644 17 H 2.494167 4.640242 5.607365 2.135684 3.496829 18 H 5.610506 2.727929 2.482618 3.490305 2.135163 19 H 4.968480 3.465131 3.746935 2.781696 2.138171 11 12 13 14 15 11 S 0.000000 12 O 1.474964 0.000000 13 O 1.431496 2.612959 0.000000 14 C 3.678174 4.014228 4.751212 0.000000 15 C 4.156337 3.360925 5.535017 2.979675 0.000000 16 H 4.737504 4.169219 6.130657 2.753723 1.081204 17 H 4.789770 3.723162 6.151509 4.060508 1.080878 18 H 4.065751 4.713636 4.899121 1.079351 4.059018 19 H 4.446736 4.570102 5.639268 1.079303 2.750948 16 17 18 19 16 H 0.000000 17 H 1.803231 0.000000 18 H 3.781113 5.139839 0.000000 19 H 2.150755 3.781465 1.798881 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615632 -0.310723 1.724439 2 6 0 0.148452 -1.553621 1.250210 3 1 0 1.370985 -0.284842 2.512445 4 1 0 0.544110 -2.479221 1.657106 5 6 0 -0.680174 -1.560430 0.134673 6 1 0 -0.901546 -2.492001 -0.390049 7 6 0 0.228269 0.859846 1.081486 8 1 0 0.646367 1.817259 1.400773 9 6 0 -1.549940 -0.391025 -0.162835 10 6 0 -1.057510 0.914130 0.353561 11 16 0 1.371749 0.355810 -0.826269 12 8 0 0.646529 -0.893164 -1.125664 13 8 0 2.728891 0.506803 -0.396680 14 6 0 -1.718900 2.070136 0.192523 15 6 0 -2.685603 -0.545319 -0.857877 16 1 0 -3.357437 0.268547 -1.092959 17 1 0 -3.025447 -1.497796 -1.239442 18 1 0 -1.365441 3.015265 0.575666 19 1 0 -2.664301 2.152759 -0.321563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5499087 0.9487414 0.8676200 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1247558062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008436 -0.002184 -0.000570 Ang= 1.00 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) = 0.665886047562E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000866086 0.000192184 0.000122351 2 6 -0.000830959 -0.000290493 0.000557420 3 1 0.000072829 0.000053589 -0.000054604 4 1 0.000044626 0.000085678 0.000144559 5 6 0.002036104 0.000258932 -0.000233164 6 1 0.000356787 0.000291150 -0.000450642 7 6 -0.000250357 0.000432912 0.000018703 8 1 0.000009621 -0.000083048 0.000019134 9 6 -0.000180993 -0.000088365 -0.000177797 10 6 -0.000516367 0.000593480 0.000241825 11 16 -0.000568707 -0.001636830 0.001653571 12 8 -0.000180062 0.000154235 -0.001321751 13 8 0.001050907 0.000222729 -0.000971717 14 6 0.000035377 -0.000325472 -0.000206646 15 6 -0.000266582 0.000219524 0.000574937 16 1 0.000021555 0.000002200 0.000061387 17 1 0.000005164 -0.000007943 -0.000003465 18 1 -0.000004245 -0.000025344 0.000025855 19 1 0.000031389 -0.000049118 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036104 RMS 0.000559852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002897676 RMS 0.000670279 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02902 -0.00086 0.00953 0.01042 0.01512 Eigenvalues --- 0.01726 0.01833 0.01941 0.02016 0.02081 Eigenvalues --- 0.02380 0.02846 0.03576 0.04396 0.04443 Eigenvalues --- 0.04789 0.06734 0.07799 0.08536 0.08591 Eigenvalues --- 0.08924 0.10221 0.10547 0.10777 0.10865 Eigenvalues --- 0.10942 0.13599 0.14679 0.15008 0.15845 Eigenvalues --- 0.17748 0.21340 0.26126 0.26400 0.26874 Eigenvalues --- 0.26948 0.27274 0.27975 0.28064 0.28126 Eigenvalues --- 0.37255 0.37809 0.38585 0.39924 0.47913 Eigenvalues --- 0.52322 0.61531 0.65578 0.75299 0.76671 Eigenvalues --- 0.94187 Eigenvectors required to have negative eigenvalues: R8 D24 D10 D6 D25 1 0.70951 0.24752 0.23312 -0.22928 0.22473 D15 D16 D8 D13 R14 1 -0.19825 -0.18932 -0.18537 0.18490 -0.12567 RFO step: Lambda0=2.345156237D-06 Lambda=-8.72230435D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15535224 RMS(Int)= 0.01128676 Iteration 2 RMS(Cart)= 0.01862860 RMS(Int)= 0.00104564 Iteration 3 RMS(Cart)= 0.00023061 RMS(Int)= 0.00103772 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00103772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66441 0.00061 0.00000 0.00261 0.00360 2.66802 R2 2.06334 -0.00001 0.00000 -0.00094 -0.00094 2.06239 R3 2.62779 0.00031 0.00000 0.00251 0.00285 2.63063 R4 2.05176 -0.00001 0.00000 0.00156 0.00156 2.05332 R5 2.62603 0.00020 0.00000 -0.00237 -0.00174 2.62430 R6 2.06332 -0.00001 0.00000 -0.00165 -0.00165 2.06167 R7 2.81088 0.00073 0.00000 0.00066 0.00032 2.81120 R8 3.68076 0.00002 0.00000 0.03872 0.03872 3.71948 R9 2.06438 -0.00006 0.00000 0.00059 0.00059 2.06497 R10 2.79402 -0.00036 0.00000 0.00069 0.00018 2.79420 R11 2.81092 -0.00022 0.00000 -0.00019 -0.00120 2.80972 R12 2.53295 -0.00026 0.00000 0.00177 0.00177 2.53473 R13 2.53514 -0.00035 0.00000 -0.00129 -0.00129 2.53385 R14 2.78728 -0.00073 0.00000 -0.00845 -0.00845 2.77883 R15 2.70514 0.00050 0.00000 -0.00549 -0.00549 2.69965 R16 2.03968 -0.00001 0.00000 0.00045 0.00045 2.04013 R17 2.03959 -0.00003 0.00000 0.00040 0.00040 2.03999 R18 2.04318 -0.00003 0.00000 -0.00036 -0.00036 2.04282 R19 2.04256 0.00001 0.00000 0.00015 0.00015 2.04272 A1 2.08617 -0.00030 0.00000 0.00014 0.00084 2.08701 A2 2.08776 0.00064 0.00000 -0.00455 -0.00582 2.08194 A3 2.10186 -0.00033 0.00000 0.00382 0.00440 2.10626 A4 2.09984 0.00005 0.00000 -0.00526 -0.00481 2.09502 A5 2.06224 -0.00026 0.00000 0.00862 0.00770 2.06994 A6 2.11059 0.00024 0.00000 -0.00513 -0.00467 2.10591 A7 2.10698 0.00107 0.00000 0.00239 0.00330 2.11028 A8 2.10062 -0.00099 0.00000 0.00408 0.00214 2.10276 A9 1.68263 0.00097 0.00000 0.03128 0.03144 1.71407 A10 2.04439 -0.00026 0.00000 -0.00126 -0.00050 2.04389 A11 1.69050 -0.00158 0.00000 -0.01265 -0.01285 1.67766 A12 1.57033 0.00120 0.00000 -0.03991 -0.03989 1.53044 A13 2.08979 0.00014 0.00000 0.00493 0.00584 2.09562 A14 2.09531 -0.00044 0.00000 -0.02411 -0.02683 2.06848 A15 2.03147 0.00020 0.00000 0.00441 0.00541 2.03687 A16 2.01175 0.00091 0.00000 0.00500 -0.00015 2.01160 A17 2.10440 0.00002 0.00000 0.00057 0.00230 2.10671 A18 2.16701 -0.00093 0.00000 -0.00595 -0.00425 2.16275 A19 2.01152 -0.00022 0.00000 -0.00066 -0.00551 2.00602 A20 2.11703 0.00046 0.00000 -0.00240 -0.00012 2.11691 A21 2.15460 -0.00025 0.00000 0.00286 0.00511 2.15971 A22 2.23493 -0.00008 0.00000 0.04370 0.04370 2.27863 A23 2.08708 0.00160 0.00000 -0.04733 -0.04733 2.03975 A24 2.15374 0.00001 0.00000 -0.00070 -0.00070 2.15305 A25 2.15914 -0.00005 0.00000 0.00078 0.00078 2.15992 A26 1.97023 0.00005 0.00000 -0.00008 -0.00008 1.97015 A27 2.15624 -0.00006 0.00000 0.00101 0.00101 2.15724 A28 2.15422 0.00003 0.00000 -0.00089 -0.00089 2.15333 A29 1.97273 0.00004 0.00000 -0.00012 -0.00012 1.97260 D1 -0.01176 0.00040 0.00000 0.02799 0.02786 0.01610 D2 -2.99946 0.00017 0.00000 0.04133 0.04074 -2.95871 D3 3.00004 0.00050 0.00000 0.02312 0.02318 3.02322 D4 0.01234 0.00027 0.00000 0.03646 0.03607 0.04841 D5 -3.06347 0.00001 0.00000 -0.00568 -0.00596 -3.06944 D6 0.47576 0.00024 0.00000 0.03546 0.03457 0.51034 D7 -0.05287 0.00011 0.00000 -0.01088 -0.01097 -0.06384 D8 -2.79681 0.00034 0.00000 0.03026 0.02956 -2.76725 D9 2.92279 0.00045 0.00000 -0.00994 -0.00938 2.91341 D10 -0.49210 -0.00038 0.00000 0.01220 0.01271 -0.47940 D11 1.14397 0.00145 0.00000 -0.01523 -0.01495 1.12902 D12 -0.06392 0.00023 0.00000 0.00349 0.00359 -0.06033 D13 2.80437 -0.00060 0.00000 0.02563 0.02568 2.83006 D14 -1.84274 0.00124 0.00000 -0.00180 -0.00198 -1.84472 D15 0.46902 0.00060 0.00000 -0.13504 -0.13477 0.33425 D16 -2.67940 0.00082 0.00000 -0.19540 -0.19527 -2.87468 D17 -2.93635 0.00001 0.00000 -0.11315 -0.11293 -3.04928 D18 0.19841 0.00023 0.00000 -0.17352 -0.17344 0.02497 D19 -1.23120 -0.00116 0.00000 -0.14811 -0.14788 -1.37908 D20 1.90357 -0.00094 0.00000 -0.20848 -0.20838 1.69518 D21 -0.93186 0.00209 0.00000 0.01960 0.02076 -0.91110 D22 -3.06277 0.00111 0.00000 0.01313 0.01345 -3.04933 D23 1.17238 0.00130 0.00000 0.02057 0.01909 1.19148 D24 -0.46562 -0.00006 0.00000 -0.15747 -0.15683 -0.62245 D25 2.66757 -0.00020 0.00000 -0.18345 -0.18277 2.48480 D26 3.06079 0.00017 0.00000 -0.11805 -0.11807 2.94272 D27 -0.08921 0.00003 0.00000 -0.14402 -0.14401 -0.23321 D28 0.00515 -0.00026 0.00000 0.19579 0.19607 0.20122 D29 -3.12783 -0.00012 0.00000 0.22242 0.22276 -2.90507 D30 -3.12934 -0.00049 0.00000 0.25857 0.25873 -2.87060 D31 0.02087 -0.00035 0.00000 0.28520 0.28542 0.30629 D32 3.13117 -0.00015 0.00000 0.04491 0.04491 -3.10711 D33 -0.00784 -0.00013 0.00000 0.04823 0.04823 0.04039 D34 -0.01789 0.00010 0.00000 -0.02102 -0.02102 -0.03891 D35 3.12629 0.00012 0.00000 -0.01770 -0.01770 3.10859 D36 -0.00135 0.00005 0.00000 0.02845 0.02853 0.02718 D37 -3.12914 0.00007 0.00000 0.02794 0.02802 -3.10113 D38 3.13113 -0.00010 0.00000 0.00027 0.00019 3.13131 D39 0.00334 -0.00008 0.00000 -0.00024 -0.00032 0.00301 D40 1.84197 0.00290 0.00000 0.23055 0.23055 2.07252 Item Value Threshold Converged? Maximum Force 0.002898 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.575768 0.001800 NO RMS Displacement 0.169204 0.001200 NO Predicted change in Energy=-5.218452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413960 0.469251 -0.179401 2 6 0 -1.822133 -0.748960 -0.764795 3 1 0 -0.769018 0.454459 0.700896 4 1 0 -1.506825 -1.693685 -0.330382 5 6 0 -2.453382 -0.713706 -2.001250 6 1 0 -2.594592 -1.624767 -2.584586 7 6 0 -1.705908 1.666982 -0.825983 8 1 0 -1.337938 2.612326 -0.419788 9 6 0 -3.228218 0.485531 -2.418960 10 6 0 -2.914293 1.734271 -1.675460 11 16 0 -0.303055 1.210379 -2.572735 12 8 0 -0.951239 -0.014776 -3.063853 13 8 0 1.042768 1.445926 -2.155420 14 6 0 -3.673832 2.838371 -1.719729 15 6 0 -4.081501 0.423993 -3.452042 16 1 0 -4.644340 1.272790 -3.814452 17 1 0 -4.281044 -0.482951 -4.005312 18 1 0 -3.444913 3.738871 -1.169990 19 1 0 -4.582534 2.918541 -2.296950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411853 0.000000 3 H 1.091372 2.169221 0.000000 4 H 2.170187 1.086572 2.494477 0.000000 5 C 2.408094 1.388718 3.391649 2.155951 0.000000 6 H 3.400547 2.162261 4.295381 2.503882 1.090988 7 C 1.392070 2.419510 2.163177 3.402842 2.758196 8 H 2.157854 3.413461 2.497198 4.310249 3.848081 9 C 2.882260 2.497460 3.972674 3.474814 1.487624 10 C 2.467684 2.861566 3.447781 3.942218 2.512204 11 S 2.740699 3.068429 3.391932 3.861451 2.941531 12 O 2.961158 2.565765 3.798253 3.255653 1.968264 13 O 3.300615 3.867689 3.524786 4.437155 4.112280 14 C 3.618337 4.148449 4.469945 5.212076 3.766431 15 C 4.222322 3.701602 5.312285 4.567086 2.459661 16 H 4.928958 4.620902 6.006343 5.548218 3.469030 17 H 4.874880 4.076513 5.946550 4.761017 2.722107 18 H 3.974475 4.789387 4.631199 5.828704 4.636763 19 H 4.530220 4.839202 5.440743 5.882176 4.220657 6 7 8 9 10 6 H 0.000000 7 C 3.836412 0.000000 8 H 4.921228 1.092736 0.000000 9 C 2.209587 2.500166 3.477514 0.000000 10 C 3.494547 1.478625 2.198314 1.486840 0.000000 11 S 3.645454 2.286401 2.769769 3.017554 2.810361 12 O 2.349974 2.899293 3.747303 2.418849 2.973278 13 O 4.779511 3.061290 3.168702 4.385560 3.996478 14 C 4.672509 2.458385 2.682786 2.494664 1.340857 15 C 2.675967 3.752952 4.637941 1.341319 2.497088 16 H 3.756312 4.209598 4.924469 2.138358 2.789501 17 H 2.483209 4.621868 5.576611 2.136098 3.494609 18 H 5.611840 2.726757 2.504247 3.491576 2.134357 19 H 4.967524 3.464840 3.760971 2.787219 2.138170 11 12 13 14 15 11 S 0.000000 12 O 1.470491 0.000000 13 O 1.428592 2.633432 0.000000 14 C 3.839286 4.166489 4.937109 0.000000 15 C 3.958313 3.184612 5.383652 2.999387 0.000000 16 H 4.515807 3.982490 5.926683 2.789407 1.081011 17 H 4.554563 3.491867 5.956983 4.077226 1.080959 18 H 4.269923 4.888251 5.134974 1.079591 4.074484 19 H 4.616039 4.730623 5.816584 1.079514 2.794287 16 17 18 19 16 H 0.000000 17 H 1.803064 0.000000 18 H 3.809640 5.153828 0.000000 19 H 2.239448 3.818317 1.799211 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538746 0.100197 1.800805 2 6 0 0.113408 -1.230013 1.593542 3 1 0 1.268446 0.316758 2.582939 4 1 0 0.500567 -2.028719 2.220292 5 6 0 -0.638864 -1.518790 0.462511 6 1 0 -0.808337 -2.550380 0.150494 7 6 0 0.145550 1.088592 0.902846 8 1 0 0.521762 2.108688 1.012128 9 6 0 -1.489503 -0.472278 -0.165384 10 6 0 -1.143094 0.927800 0.195829 11 16 0 1.381010 0.203290 -0.805225 12 8 0 0.726611 -1.110501 -0.895002 13 8 0 2.753523 0.545637 -0.605522 14 6 0 -1.938213 1.979006 -0.050439 15 6 0 -2.439196 -0.803140 -1.052936 16 1 0 -3.062268 -0.079769 -1.559988 17 1 0 -2.663812 -1.823283 -1.331015 18 1 0 -1.684529 2.992164 0.222825 19 1 0 -2.902072 1.902571 -0.530526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5009213 0.9338961 0.8797870 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.1920670356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995226 0.092653 0.018976 -0.024078 Ang= 11.20 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) = 0.855497703901E-02 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238778 0.004726947 -0.002588939 2 6 0.000245450 -0.002661405 -0.003543805 3 1 -0.000353856 0.000015052 -0.000139878 4 1 -0.000139296 0.000304587 0.000181245 5 6 -0.001879038 -0.000371255 0.003630697 6 1 0.000123186 -0.000041829 -0.000139068 7 6 0.000295273 -0.004189783 0.007104541 8 1 0.000308350 -0.000532484 -0.000936801 9 6 0.000738253 -0.000296322 -0.003128315 10 6 -0.000092232 0.001057840 -0.001371042 11 16 0.002245421 0.001282478 -0.008641000 12 8 0.002960486 0.002783825 0.005067190 13 8 -0.003740318 -0.001781604 0.002885447 14 6 0.000480648 -0.000373652 -0.000902428 15 6 -0.001743077 0.000430608 0.002226143 16 1 0.000087557 -0.000082195 0.000220233 17 1 0.000153478 0.000011622 0.000022688 18 1 -0.000001705 -0.000018037 -0.000009654 19 1 0.000072643 -0.000264394 0.000062746 ------------------------------------------------------------------- Cartesian Forces: Max 0.008641000 RMS 0.002322076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008343374 RMS 0.001521866 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02914 0.00123 0.00961 0.01042 0.01513 Eigenvalues --- 0.01727 0.01834 0.01943 0.02012 0.02073 Eigenvalues --- 0.02387 0.02851 0.03947 0.04433 0.04484 Eigenvalues --- 0.05004 0.06792 0.07804 0.08535 0.08599 Eigenvalues --- 0.09044 0.10184 0.10465 0.10773 0.10860 Eigenvalues --- 0.10901 0.13529 0.14462 0.14806 0.15676 Eigenvalues --- 0.17733 0.21312 0.26091 0.26390 0.26874 Eigenvalues --- 0.26947 0.27234 0.27975 0.28054 0.28121 Eigenvalues --- 0.37162 0.37792 0.38620 0.39657 0.47907 Eigenvalues --- 0.52384 0.61376 0.65556 0.75262 0.76664 Eigenvalues --- 0.94165 Eigenvectors required to have negative eigenvalues: R8 D10 D24 D6 D15 1 0.71056 0.23547 0.22472 -0.22099 -0.21600 D16 D25 D13 D8 R14 1 -0.21591 0.19851 0.18915 -0.17796 -0.12564 RFO step: Lambda0=1.793429083D-04 Lambda=-2.91096787D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10048890 RMS(Int)= 0.00342027 Iteration 2 RMS(Cart)= 0.00491684 RMS(Int)= 0.00036053 Iteration 3 RMS(Cart)= 0.00001980 RMS(Int)= 0.00036033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66802 0.00075 0.00000 -0.00178 -0.00143 2.66658 R2 2.06239 -0.00032 0.00000 0.00058 0.00058 2.06297 R3 2.63063 -0.00529 0.00000 -0.00431 -0.00417 2.62646 R4 2.05332 -0.00023 0.00000 -0.00166 -0.00166 2.05166 R5 2.62430 -0.00224 0.00000 0.00089 0.00109 2.62538 R6 2.06167 0.00009 0.00000 0.00136 0.00136 2.06303 R7 2.81120 0.00005 0.00000 0.00168 0.00153 2.81273 R8 3.71948 0.00230 0.00000 -0.03935 -0.03935 3.68013 R9 2.06497 -0.00071 0.00000 -0.00156 -0.00156 2.06341 R10 2.79420 0.00184 0.00000 0.00072 0.00058 2.79477 R11 2.80972 0.00040 0.00000 0.00267 0.00232 2.81204 R12 2.53473 -0.00096 0.00000 -0.00202 -0.00202 2.53271 R13 2.53385 -0.00082 0.00000 -0.00010 -0.00010 2.53375 R14 2.77883 -0.00300 0.00000 0.00432 0.00432 2.78314 R15 2.69965 -0.00297 0.00000 0.00274 0.00274 2.70238 R16 2.04013 -0.00002 0.00000 -0.00035 -0.00035 2.03978 R17 2.03999 -0.00011 0.00000 -0.00032 -0.00032 2.03967 R18 2.04282 -0.00018 0.00000 0.00004 0.00004 2.04286 R19 2.04272 -0.00005 0.00000 -0.00005 -0.00005 2.04267 A1 2.08701 -0.00001 0.00000 -0.00208 -0.00186 2.08515 A2 2.08194 0.00007 0.00000 0.00558 0.00519 2.08713 A3 2.10626 -0.00005 0.00000 -0.00343 -0.00325 2.10301 A4 2.09502 -0.00049 0.00000 0.00148 0.00163 2.09666 A5 2.06994 0.00052 0.00000 -0.00586 -0.00618 2.06376 A6 2.10591 0.00001 0.00000 0.00570 0.00585 2.11176 A7 2.11028 -0.00144 0.00000 -0.00141 -0.00112 2.10917 A8 2.10276 0.00069 0.00000 -0.00159 -0.00232 2.10044 A9 1.71407 -0.00087 0.00000 -0.01618 -0.01611 1.69796 A10 2.04389 0.00081 0.00000 -0.00092 -0.00064 2.04325 A11 1.67766 0.00039 0.00000 0.00364 0.00359 1.68124 A12 1.53044 0.00044 0.00000 0.02974 0.02974 1.56019 A13 2.09562 0.00018 0.00000 -0.00075 -0.00053 2.09510 A14 2.06848 0.00042 0.00000 0.01572 0.01479 2.08327 A15 2.03687 -0.00014 0.00000 -0.00265 -0.00241 2.03446 A16 2.01160 -0.00153 0.00000 0.00260 0.00071 2.01231 A17 2.10671 0.00197 0.00000 0.00160 0.00212 2.10883 A18 2.16275 -0.00040 0.00000 -0.00149 -0.00098 2.16177 A19 2.00602 0.00053 0.00000 0.00534 0.00373 2.00975 A20 2.11691 0.00058 0.00000 0.00130 0.00210 2.11900 A21 2.15971 -0.00112 0.00000 -0.00644 -0.00565 2.15406 A22 2.27863 -0.00084 0.00000 -0.03127 -0.03127 2.24736 A23 2.03975 0.00394 0.00000 0.03196 0.03196 2.07171 A24 2.15305 0.00016 0.00000 0.00058 0.00058 2.15363 A25 2.15992 -0.00032 0.00000 -0.00135 -0.00135 2.15857 A26 1.97015 0.00016 0.00000 0.00077 0.00077 1.97092 A27 2.15724 -0.00012 0.00000 -0.00108 -0.00108 2.15617 A28 2.15333 -0.00005 0.00000 0.00035 0.00035 2.15368 A29 1.97260 0.00017 0.00000 0.00074 0.00073 1.97334 D1 0.01610 -0.00006 0.00000 -0.01113 -0.01117 0.00493 D2 -2.95871 -0.00038 0.00000 -0.02050 -0.02069 -2.97940 D3 3.02322 0.00006 0.00000 -0.01080 -0.01076 3.01246 D4 0.04841 -0.00026 0.00000 -0.02017 -0.02028 0.02812 D5 -3.06944 0.00038 0.00000 0.01553 0.01545 -3.05399 D6 0.51034 -0.00073 0.00000 -0.01492 -0.01525 0.49509 D7 -0.06384 0.00052 0.00000 0.01598 0.01598 -0.04786 D8 -2.76725 -0.00060 0.00000 -0.01447 -0.01472 -2.78197 D9 2.91341 -0.00015 0.00000 0.00409 0.00432 2.91773 D10 -0.47940 0.00024 0.00000 -0.01444 -0.01423 -0.49363 D11 1.12902 0.00035 0.00000 0.01054 0.01065 1.13967 D12 -0.06033 -0.00042 0.00000 -0.00491 -0.00485 -0.06518 D13 2.83006 -0.00004 0.00000 -0.02344 -0.02341 2.80665 D14 -1.84472 0.00007 0.00000 0.00154 0.00147 -1.84324 D15 0.33425 -0.00017 0.00000 0.08569 0.08574 0.41999 D16 -2.87468 0.00041 0.00000 0.12846 0.12859 -2.74609 D17 -3.04928 -0.00011 0.00000 0.06777 0.06781 -2.98147 D18 0.02497 0.00047 0.00000 0.11054 0.11066 0.13564 D19 -1.37908 0.00055 0.00000 0.08704 0.08705 -1.29203 D20 1.69518 0.00114 0.00000 0.12980 0.12990 1.82508 D21 -0.91110 -0.00390 0.00000 -0.01689 -0.01646 -0.92756 D22 -3.04933 -0.00232 0.00000 -0.01276 -0.01266 -3.06199 D23 1.19148 -0.00318 0.00000 -0.01484 -0.01537 1.17611 D24 -0.62245 0.00100 0.00000 0.08758 0.08776 -0.53469 D25 2.48480 0.00061 0.00000 0.09343 0.09367 2.57847 D26 2.94272 -0.00015 0.00000 0.05786 0.05783 3.00055 D27 -0.23321 -0.00054 0.00000 0.06371 0.06374 -0.16947 D28 0.20122 -0.00088 0.00000 -0.11644 -0.11628 0.08494 D29 -2.90507 -0.00053 0.00000 -0.12264 -0.12250 -3.02758 D30 -2.87060 -0.00159 0.00000 -0.16090 -0.16073 -3.03134 D31 0.30629 -0.00123 0.00000 -0.16709 -0.16696 0.13933 D32 -3.10711 -0.00038 0.00000 -0.03058 -0.03056 -3.13767 D33 0.04039 -0.00039 0.00000 -0.03292 -0.03290 0.00749 D34 -0.03891 0.00022 0.00000 0.01621 0.01618 -0.02273 D35 3.10859 0.00022 0.00000 0.01387 0.01384 3.12243 D36 0.02718 0.00019 0.00000 -0.01060 -0.01059 0.01658 D37 -3.10113 0.00027 0.00000 -0.01094 -0.01093 -3.11205 D38 3.13131 -0.00019 0.00000 -0.00397 -0.00398 3.12734 D39 0.00301 -0.00011 0.00000 -0.00430 -0.00431 -0.00130 D40 2.07252 -0.00834 0.00000 -0.16707 -0.16707 1.90544 Item Value Threshold Converged? Maximum Force 0.008343 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.383956 0.001800 NO RMS Displacement 0.100666 0.001200 NO Predicted change in Energy=-1.662975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420473 0.443415 -0.191056 2 6 0 -1.786062 -0.767630 -0.816279 3 1 0 -0.795876 0.418594 0.703942 4 1 0 -1.451438 -1.715470 -0.405967 5 6 0 -2.411303 -0.705261 -2.055359 6 1 0 -2.525556 -1.599990 -2.670364 7 6 0 -1.722077 1.652128 -0.807314 8 1 0 -1.371337 2.590104 -0.372054 9 6 0 -3.233103 0.479658 -2.424192 10 6 0 -2.896365 1.736614 -1.702380 11 16 0 -0.280865 1.278820 -2.546250 12 8 0 -0.915711 0.048667 -3.049003 13 8 0 1.009692 1.441998 -1.952239 14 6 0 -3.611033 2.865692 -1.812782 15 6 0 -4.181963 0.390968 -3.366567 16 1 0 -4.801106 1.223225 -3.670945 17 1 0 -4.408764 -0.522320 -3.898436 18 1 0 -3.373822 3.773513 -1.279199 19 1 0 -4.488798 2.960123 -2.433747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411095 0.000000 3 H 1.091678 2.167641 0.000000 4 H 2.169777 1.085693 2.493168 0.000000 5 C 2.403503 1.389294 3.389159 2.159250 0.000000 6 H 3.397599 2.162708 4.295628 2.508896 1.091707 7 C 1.389865 2.420621 2.159479 3.402212 2.754984 8 H 2.154866 3.412288 2.490859 4.306453 3.843758 9 C 2.876428 2.497007 3.965984 3.473637 1.488431 10 C 2.476837 2.879095 3.455375 3.960478 2.514485 11 S 2.746551 3.073496 3.401320 3.862231 2.952341 12 O 2.928902 2.531582 3.773037 3.222549 1.947442 13 O 3.163011 3.740201 3.370866 4.291588 4.040367 14 C 3.646364 4.186236 4.499700 5.256427 3.774904 15 C 4.208616 3.686009 5.294846 4.545108 2.460939 16 H 4.913899 4.604684 5.985728 5.524155 3.469918 17 H 4.858723 4.054434 5.926227 4.729347 2.724013 18 H 4.011132 4.832935 4.672702 5.881074 4.646319 19 H 4.558300 4.880280 5.471941 5.932842 4.230154 6 7 8 9 10 6 H 0.000000 7 C 3.833120 0.000000 8 H 4.916435 1.091910 0.000000 9 C 2.210466 2.504432 3.483020 0.000000 10 C 3.493912 1.478930 2.196343 1.488067 0.000000 11 S 3.652614 2.289181 2.763281 3.060926 2.786132 12 O 2.335174 2.871670 3.719214 2.438534 2.930111 13 O 4.718832 2.969440 3.079681 4.376089 3.925113 14 C 4.675042 2.460053 2.677291 2.491949 1.340804 15 C 2.681845 3.767140 4.658640 1.340251 2.496607 16 H 3.761626 4.226673 4.951198 2.136801 2.786908 17 H 2.493191 4.636976 5.598975 2.135306 3.494681 18 H 5.615107 2.729691 2.496662 3.490027 2.134480 19 H 4.970406 3.465672 3.755803 2.780209 2.137221 11 12 13 14 15 11 S 0.000000 12 O 1.472776 0.000000 13 O 1.430040 2.617526 0.000000 14 C 3.761138 4.090065 4.837092 0.000000 15 C 4.084087 3.299457 5.482543 2.977326 0.000000 16 H 4.658392 4.106421 6.063596 2.750771 1.081034 17 H 4.702346 3.639914 6.083247 4.057703 1.080934 18 H 4.170767 4.800937 5.010404 1.079407 4.056083 19 H 4.532785 4.649953 5.724504 1.079345 2.750429 16 17 18 19 16 H 0.000000 17 H 1.803500 0.000000 18 H 3.776448 5.136700 0.000000 19 H 2.155228 3.778773 1.799376 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592967 -0.131058 1.762106 2 6 0 0.151791 -1.421944 1.401322 3 1 0 1.340237 -0.019593 2.550094 4 1 0 0.550419 -2.295507 1.907991 5 6 0 -0.646042 -1.552181 0.271438 6 1 0 -0.839838 -2.533046 -0.166935 7 6 0 0.195024 0.965987 1.007217 8 1 0 0.596539 1.956851 1.229124 9 6 0 -1.522856 -0.430754 -0.163331 10 6 0 -1.096712 0.921529 0.288415 11 16 0 1.373787 0.294153 -0.836558 12 8 0 0.683996 -0.991723 -1.036007 13 8 0 2.734994 0.532396 -0.468631 14 6 0 -1.829775 2.028204 0.099613 15 6 0 -2.596816 -0.657092 -0.932522 16 1 0 -3.260692 0.123838 -1.276108 17 1 0 -2.889833 -1.641111 -1.270554 18 1 0 -1.526161 3.006952 0.438713 19 1 0 -2.788676 2.033634 -0.395832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5333914 0.9410108 0.8716776 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7715069535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998432 -0.053174 -0.012640 0.012118 Ang= -6.42 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) = 0.679325483964E-02 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044547 0.000500936 -0.000592668 2 6 -0.000245448 -0.000279671 -0.000205800 3 1 -0.000037453 0.000008493 0.000037883 4 1 0.000010321 -0.000009889 -0.000022393 5 6 0.000128946 0.000235729 0.000267512 6 1 0.000207088 0.000105600 -0.000218823 7 6 -0.000202951 -0.000474393 0.000535072 8 1 -0.000058178 -0.000092665 0.000020924 9 6 0.000620931 0.000180070 -0.000458190 10 6 -0.000009862 -0.000326601 0.000132346 11 16 0.000052144 0.000137370 -0.000725491 12 8 0.000033899 0.000323428 0.000614056 13 8 -0.000142975 -0.000253931 0.000357777 14 6 0.000350262 0.000268052 -0.000457619 15 6 -0.000729258 -0.000355555 0.000733509 16 1 -0.000019205 -0.000004624 -0.000002382 17 1 0.000010257 0.000012779 -0.000021749 18 1 -0.000007412 0.000003780 0.000019691 19 1 -0.000005654 0.000021093 -0.000013655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733509 RMS 0.000301970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000888785 RMS 0.000205130 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02950 0.00153 0.00943 0.01042 0.01514 Eigenvalues --- 0.01727 0.01837 0.01943 0.02016 0.02082 Eigenvalues --- 0.02391 0.02850 0.03909 0.04432 0.04471 Eigenvalues --- 0.04938 0.06790 0.07801 0.08535 0.08599 Eigenvalues --- 0.09048 0.10219 0.10529 0.10776 0.10863 Eigenvalues --- 0.10929 0.13580 0.14593 0.14948 0.15776 Eigenvalues --- 0.17759 0.21375 0.26114 0.26396 0.26874 Eigenvalues --- 0.26948 0.27261 0.27975 0.28061 0.28124 Eigenvalues --- 0.37214 0.37799 0.38638 0.39831 0.47914 Eigenvalues --- 0.52386 0.61471 0.65557 0.75284 0.76672 Eigenvalues --- 0.94166 Eigenvectors required to have negative eigenvalues: R8 D10 D24 D6 D16 1 0.70899 0.23446 0.22368 -0.22239 -0.21785 D15 D25 D13 D8 R14 1 -0.21688 0.19736 0.18782 -0.17894 -0.12554 RFO step: Lambda0=1.690337685D-06 Lambda=-6.39663270D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11460442 RMS(Int)= 0.00293504 Iteration 2 RMS(Cart)= 0.00508436 RMS(Int)= 0.00057377 Iteration 3 RMS(Cart)= 0.00000900 RMS(Int)= 0.00057374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66658 -0.00004 0.00000 0.00311 0.00367 2.67026 R2 2.06297 0.00001 0.00000 0.00076 0.00076 2.06373 R3 2.62646 -0.00061 0.00000 -0.00573 -0.00549 2.62098 R4 2.05166 0.00000 0.00000 0.00015 0.00015 2.05181 R5 2.62538 -0.00041 0.00000 -0.00476 -0.00447 2.62092 R6 2.06303 0.00002 0.00000 -0.00026 -0.00026 2.06277 R7 2.81273 -0.00022 0.00000 -0.00150 -0.00167 2.81105 R8 3.68013 -0.00009 0.00000 0.02339 0.02339 3.70352 R9 2.06341 -0.00009 0.00000 -0.00009 -0.00009 2.06332 R10 2.79477 -0.00011 0.00000 -0.00225 -0.00255 2.79222 R11 2.81204 -0.00017 0.00000 -0.00110 -0.00166 2.81038 R12 2.53271 0.00005 0.00000 0.00017 0.00017 2.53288 R13 2.53375 0.00010 0.00000 0.00167 0.00167 2.53543 R14 2.78314 -0.00026 0.00000 -0.00541 -0.00541 2.77773 R15 2.70238 -0.00001 0.00000 -0.00032 -0.00032 2.70207 R16 2.03978 0.00001 0.00000 -0.00007 -0.00007 2.03971 R17 2.03967 0.00001 0.00000 0.00007 0.00007 2.03974 R18 2.04286 0.00001 0.00000 0.00027 0.00027 2.04313 R19 2.04267 0.00000 0.00000 -0.00026 -0.00026 2.04241 A1 2.08515 -0.00001 0.00000 -0.00323 -0.00289 2.08226 A2 2.08713 0.00005 0.00000 0.00427 0.00367 2.09080 A3 2.10301 -0.00003 0.00000 -0.00091 -0.00063 2.10238 A4 2.09666 0.00008 0.00000 0.00009 0.00038 2.09704 A5 2.06376 -0.00014 0.00000 -0.00132 -0.00186 2.06190 A6 2.11176 0.00006 0.00000 0.00108 0.00135 2.11311 A7 2.10917 -0.00006 0.00000 0.00552 0.00601 2.11518 A8 2.10044 0.00014 0.00000 -0.00807 -0.00913 2.09131 A9 1.69796 -0.00028 0.00000 0.00161 0.00168 1.69964 A10 2.04325 -0.00008 0.00000 0.00126 0.00183 2.04507 A11 1.68124 0.00010 0.00000 -0.01328 -0.01332 1.66792 A12 1.56019 0.00019 0.00000 0.01640 0.01641 1.57660 A13 2.09510 -0.00003 0.00000 -0.00363 -0.00312 2.09198 A14 2.08327 0.00014 0.00000 0.01771 0.01600 2.09927 A15 2.03446 -0.00006 0.00000 -0.00276 -0.00208 2.03238 A16 2.01231 -0.00008 0.00000 0.00427 0.00157 2.01387 A17 2.10883 -0.00008 0.00000 -0.00696 -0.00587 2.10295 A18 2.16177 0.00016 0.00000 0.00346 0.00454 2.16632 A19 2.00975 -0.00008 0.00000 0.00445 0.00167 2.01142 A20 2.11900 -0.00004 0.00000 -0.00278 -0.00159 2.11742 A21 2.15406 0.00012 0.00000 -0.00090 0.00029 2.15435 A22 2.24736 -0.00051 0.00000 -0.00241 -0.00241 2.24494 A23 2.07171 0.00012 0.00000 -0.00071 -0.00071 2.07100 A24 2.15363 -0.00001 0.00000 0.00007 0.00007 2.15370 A25 2.15857 0.00002 0.00000 0.00065 0.00065 2.15922 A26 1.97092 -0.00001 0.00000 -0.00073 -0.00073 1.97019 A27 2.15617 0.00001 0.00000 0.00014 0.00014 2.15631 A28 2.15368 0.00000 0.00000 0.00095 0.00095 2.15462 A29 1.97334 -0.00002 0.00000 -0.00109 -0.00109 1.97225 D1 0.00493 -0.00005 0.00000 -0.02665 -0.02675 -0.02181 D2 -2.97940 -0.00002 0.00000 -0.02566 -0.02596 -3.00536 D3 3.01246 -0.00005 0.00000 -0.02565 -0.02551 2.98694 D4 0.02812 -0.00003 0.00000 -0.02466 -0.02473 0.00340 D5 -3.05399 0.00007 0.00000 0.00054 0.00016 -3.05383 D6 0.49509 -0.00004 0.00000 -0.03012 -0.03065 0.46444 D7 -0.04786 0.00007 0.00000 0.00137 0.00123 -0.04663 D8 -2.78197 -0.00004 0.00000 -0.02928 -0.02957 -2.81154 D9 2.91773 -0.00007 0.00000 -0.00141 -0.00119 2.91654 D10 -0.49363 -0.00007 0.00000 -0.00684 -0.00648 -0.50011 D11 1.13967 0.00001 0.00000 0.01198 0.01212 1.15179 D12 -0.06518 -0.00005 0.00000 -0.00031 -0.00030 -0.06548 D13 2.80665 -0.00005 0.00000 -0.00574 -0.00560 2.80105 D14 -1.84324 0.00003 0.00000 0.01308 0.01301 -1.83023 D15 0.41999 0.00021 0.00000 0.09718 0.09710 0.51709 D16 -2.74609 0.00035 0.00000 0.13118 0.13103 -2.61506 D17 -2.98147 0.00021 0.00000 0.09266 0.09273 -2.88874 D18 0.13564 0.00035 0.00000 0.12666 0.12666 0.26230 D19 -1.29203 0.00042 0.00000 0.08622 0.08631 -1.20572 D20 1.82508 0.00056 0.00000 0.12022 0.12024 1.94532 D21 -0.92756 -0.00018 0.00000 0.04469 0.04519 -0.88237 D22 -3.06199 -0.00008 0.00000 0.04161 0.04158 -3.02041 D23 1.17611 -0.00002 0.00000 0.03898 0.03851 1.21462 D24 -0.53469 0.00019 0.00000 0.12024 0.12021 -0.41448 D25 2.57847 0.00027 0.00000 0.14944 0.14948 2.72795 D26 3.00055 0.00008 0.00000 0.09105 0.09084 3.09140 D27 -0.16947 0.00016 0.00000 0.12025 0.12011 -0.04936 D28 0.08494 -0.00026 0.00000 -0.14610 -0.14597 -0.06103 D29 -3.02758 -0.00034 0.00000 -0.17592 -0.17590 3.07971 D30 -3.03134 -0.00040 0.00000 -0.18109 -0.18112 3.07073 D31 0.13933 -0.00048 0.00000 -0.21092 -0.21105 -0.07172 D32 -3.13767 -0.00008 0.00000 -0.02779 -0.02777 3.11775 D33 0.00749 -0.00010 0.00000 -0.02819 -0.02817 -0.02068 D34 -0.02273 0.00006 0.00000 0.00922 0.00920 -0.01353 D35 3.12243 0.00005 0.00000 0.00881 0.00880 3.13123 D36 0.01658 -0.00006 0.00000 -0.02655 -0.02655 -0.00996 D37 -3.11205 -0.00005 0.00000 -0.02522 -0.02521 -3.13726 D38 3.12734 0.00002 0.00000 0.00520 0.00520 3.13253 D39 -0.00130 0.00003 0.00000 0.00653 0.00653 0.00523 D40 1.90544 -0.00089 0.00000 -0.03221 -0.03221 1.87323 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.338657 0.001800 NO RMS Displacement 0.115294 0.001200 NO Predicted change in Energy=-4.083534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450614 0.408631 -0.186112 2 6 0 -1.758839 -0.788936 -0.869859 3 1 0 -0.852933 0.364257 0.726823 4 1 0 -1.386527 -1.739443 -0.499967 5 6 0 -2.374922 -0.694724 -2.108867 6 1 0 -2.448274 -1.559474 -2.770949 7 6 0 -1.769856 1.630875 -0.758709 8 1 0 -1.459344 2.557240 -0.271274 9 6 0 -3.246848 0.471014 -2.414793 10 6 0 -2.889727 1.734849 -1.717001 11 16 0 -0.260311 1.343979 -2.478892 12 8 0 -0.888459 0.151525 -3.065516 13 8 0 1.021649 1.462913 -1.856826 14 6 0 -3.523017 2.899072 -1.925953 15 6 0 -4.280264 0.344356 -3.258905 16 1 0 -4.957515 1.152007 -3.499688 17 1 0 -4.524533 -0.577470 -3.767523 18 1 0 -3.268620 3.814181 -1.413224 19 1 0 -4.347003 3.017996 -2.612957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413038 0.000000 3 H 1.092081 2.167928 0.000000 4 H 2.171827 1.085772 2.493049 0.000000 5 C 2.401817 1.386930 3.388072 2.157990 0.000000 6 H 3.398550 2.164069 4.298868 2.513375 1.091570 7 C 1.386962 2.422387 2.156820 3.401902 2.756346 8 H 2.150314 3.412462 2.484573 4.303381 3.845816 9 C 2.863105 2.487663 3.951200 3.466046 1.487545 10 C 2.484657 2.892412 3.464004 3.976366 2.514241 11 S 2.747460 3.063315 3.404066 3.833014 2.960542 12 O 2.945011 2.542231 3.798468 3.225814 1.959818 13 O 3.164629 3.711609 3.375847 4.230303 4.031826 14 C 3.677526 4.222447 4.537825 5.302250 3.777162 15 C 4.177691 3.653693 5.256712 4.508622 2.456135 16 H 4.881675 4.573269 5.944034 5.487328 3.466206 17 H 4.821605 4.011264 5.879340 4.676985 2.717667 18 H 4.050768 4.874769 4.724121 5.934565 4.648961 19 H 4.592106 4.922369 5.514071 5.988520 4.234088 6 7 8 9 10 6 H 0.000000 7 C 3.832452 0.000000 8 H 4.916675 1.091862 0.000000 9 C 2.210757 2.503876 3.484564 0.000000 10 C 3.486868 1.477581 2.193730 1.487188 0.000000 11 S 3.647262 2.306527 2.789849 3.112166 2.765337 12 O 2.333948 2.878662 3.731108 2.467288 2.886258 13 O 4.691569 3.004426 3.141154 4.417608 3.923311 14 C 4.663445 2.458527 2.667126 2.492128 1.341690 15 C 2.686793 3.769384 4.666946 1.340341 2.498906 16 H 3.765565 4.231247 4.963320 2.137084 2.791671 17 H 2.503666 4.638749 5.607633 2.135808 3.496291 18 H 5.602906 2.727913 2.481417 3.490040 2.135290 19 H 4.958162 3.464683 3.746245 2.781498 2.138424 11 12 13 14 15 11 S 0.000000 12 O 1.469913 0.000000 13 O 1.429872 2.613271 0.000000 14 C 3.656406 3.973476 4.766689 0.000000 15 C 4.215173 3.402781 5.597077 2.979388 0.000000 16 H 4.810676 4.212682 6.208548 2.754390 1.081178 17 H 4.851404 3.774292 6.210802 4.059650 1.080798 18 H 4.035774 4.670149 4.912398 1.079367 4.058281 19 H 4.418298 4.514753 5.640252 1.079384 2.751373 16 17 18 19 16 H 0.000000 17 H 1.802859 0.000000 18 H 3.780591 5.138739 0.000000 19 H 2.154283 3.780465 1.798938 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572298 -0.359249 1.734229 2 6 0 0.124920 -1.588417 1.199741 3 1 0 1.308983 -0.363456 2.540405 4 1 0 0.526666 -2.524748 1.574956 5 6 0 -0.681566 -1.556354 0.071855 6 1 0 -0.884797 -2.461319 -0.503698 7 6 0 0.197270 0.831907 1.130768 8 1 0 0.607698 1.777068 1.491853 9 6 0 -1.559910 -0.381763 -0.176413 10 6 0 -1.060238 0.912549 0.359137 11 16 0 1.398915 0.368752 -0.782763 12 8 0 0.651907 -0.836258 -1.170803 13 8 0 2.767659 0.480823 -0.384625 14 6 0 -1.687487 2.083122 0.168216 15 6 0 -2.719798 -0.526474 -0.832334 16 1 0 -3.405182 0.288142 -1.021000 17 1 0 -3.068208 -1.471132 -1.225215 18 1 0 -1.328600 3.020977 0.564023 19 1 0 -2.608662 2.185996 -0.384887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5565439 0.9393891 0.8587168 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.5969372101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998599 -0.050561 -0.002053 0.015505 Ang= -6.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.646833689075E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054218 0.000764680 0.000303897 2 6 -0.000125097 -0.000725224 -0.001181771 3 1 -0.000002800 -0.000015727 -0.000078641 4 1 -0.000034121 0.000117571 0.000143940 5 6 -0.000806118 -0.000846393 0.001116455 6 1 0.000080779 0.000084470 -0.000015691 7 6 -0.000315060 -0.000537771 0.001852049 8 1 0.000227790 0.000071661 -0.000226509 9 6 -0.000272853 -0.000273461 -0.000747109 10 6 0.000240749 0.000696577 -0.000663895 11 16 0.001100225 -0.000058562 -0.002179339 12 8 0.000974034 0.000872557 0.000803769 13 8 -0.001032160 -0.000080167 0.000365631 14 6 -0.000110597 -0.000291202 0.000093275 15 6 -0.000081830 0.000362289 0.000323027 16 1 0.000027413 -0.000019988 0.000087936 17 1 0.000058300 -0.000007353 -0.000009130 18 1 -0.000002466 -0.000015771 -0.000023116 19 1 0.000019595 -0.000098187 0.000035223 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179339 RMS 0.000604119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002646106 RMS 0.000511970 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03074 0.00215 0.00944 0.01046 0.01522 Eigenvalues --- 0.01720 0.01825 0.01935 0.01997 0.02054 Eigenvalues --- 0.02347 0.02834 0.04000 0.04435 0.04514 Eigenvalues --- 0.05217 0.06886 0.07798 0.08536 0.08602 Eigenvalues --- 0.09165 0.10238 0.10588 0.10779 0.10865 Eigenvalues --- 0.10966 0.13586 0.14739 0.15037 0.15896 Eigenvalues --- 0.17744 0.21568 0.26134 0.26402 0.26874 Eigenvalues --- 0.26949 0.27283 0.27976 0.28074 0.28129 Eigenvalues --- 0.37256 0.37778 0.38656 0.39972 0.47920 Eigenvalues --- 0.52401 0.61581 0.65600 0.75306 0.76671 Eigenvalues --- 0.94149 Eigenvectors required to have negative eigenvalues: R8 D24 D6 D25 D10 1 -0.70872 -0.24451 0.23500 -0.22489 -0.22313 D15 D16 D8 D13 R14 1 0.19688 0.19572 0.19326 -0.18958 0.12767 RFO step: Lambda0=6.507234404D-05 Lambda=-1.31039166D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01227680 RMS(Int)= 0.00012065 Iteration 2 RMS(Cart)= 0.00013940 RMS(Int)= 0.00000867 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67026 0.00061 0.00000 -0.00178 -0.00178 2.66848 R2 2.06373 -0.00007 0.00000 -0.00019 -0.00019 2.06355 R3 2.62098 -0.00059 0.00000 0.00186 0.00187 2.62284 R4 2.05181 -0.00007 0.00000 -0.00061 -0.00061 2.05120 R5 2.62092 -0.00033 0.00000 0.00311 0.00311 2.62402 R6 2.06277 -0.00006 0.00000 -0.00003 -0.00003 2.06274 R7 2.81105 0.00030 0.00000 0.00194 0.00193 2.81299 R8 3.70352 0.00160 0.00000 -0.03197 -0.03197 3.67155 R9 2.06332 0.00002 0.00000 -0.00017 -0.00017 2.06315 R10 2.79222 0.00070 0.00000 0.00052 0.00053 2.79275 R11 2.81038 0.00052 0.00000 0.00168 0.00168 2.81205 R12 2.53288 -0.00029 0.00000 -0.00090 -0.00090 2.53198 R13 2.53543 -0.00032 0.00000 -0.00049 -0.00049 2.53493 R14 2.77773 -0.00081 0.00000 0.00321 0.00321 2.78094 R15 2.70207 -0.00077 0.00000 -0.00026 -0.00026 2.70181 R16 2.03971 -0.00002 0.00000 -0.00016 -0.00016 2.03955 R17 2.03974 -0.00005 0.00000 -0.00017 -0.00017 2.03957 R18 2.04313 -0.00005 0.00000 -0.00001 -0.00001 2.04312 R19 2.04241 0.00000 0.00000 0.00008 0.00008 2.04249 A1 2.08226 0.00003 0.00000 0.00049 0.00049 2.08275 A2 2.09080 -0.00010 0.00000 0.00034 0.00033 2.09114 A3 2.10238 0.00007 0.00000 -0.00098 -0.00098 2.10140 A4 2.09704 -0.00038 0.00000 -0.00016 -0.00015 2.09689 A5 2.06190 0.00050 0.00000 -0.00125 -0.00127 2.06063 A6 2.11311 -0.00009 0.00000 0.00155 0.00155 2.11467 A7 2.11518 -0.00026 0.00000 0.00042 0.00042 2.11559 A8 2.09131 -0.00020 0.00000 -0.00385 -0.00389 2.08742 A9 1.69964 0.00074 0.00000 0.00170 0.00172 1.70136 A10 2.04507 0.00043 0.00000 0.00091 0.00090 2.04598 A11 1.66792 -0.00061 0.00000 -0.00218 -0.00219 1.66573 A12 1.57660 0.00001 0.00000 0.01004 0.01005 1.58665 A13 2.09198 0.00018 0.00000 0.00083 0.00084 2.09281 A14 2.09927 -0.00017 0.00000 -0.00093 -0.00093 2.09833 A15 2.03238 0.00009 0.00000 0.00074 0.00074 2.03313 A16 2.01387 -0.00021 0.00000 -0.00158 -0.00162 2.01225 A17 2.10295 0.00060 0.00000 0.00273 0.00273 2.10568 A18 2.16632 -0.00039 0.00000 -0.00122 -0.00122 2.16510 A19 2.01142 0.00027 0.00000 -0.00044 -0.00046 2.01095 A20 2.11742 0.00017 0.00000 0.00217 0.00217 2.11959 A21 2.15435 -0.00044 0.00000 -0.00173 -0.00172 2.15262 A22 2.24494 0.00042 0.00000 -0.00090 -0.00090 2.24404 A23 2.07100 0.00265 0.00000 0.00951 0.00951 2.08051 A24 2.15370 0.00007 0.00000 0.00017 0.00017 2.15387 A25 2.15922 -0.00012 0.00000 -0.00061 -0.00061 2.15862 A26 1.97019 0.00006 0.00000 0.00045 0.00045 1.97063 A27 2.15631 -0.00005 0.00000 -0.00043 -0.00043 2.15587 A28 2.15462 -0.00002 0.00000 -0.00014 -0.00014 2.15449 A29 1.97225 0.00007 0.00000 0.00057 0.00057 1.97282 D1 -0.02181 0.00013 0.00000 0.00437 0.00437 -0.01745 D2 -3.00536 -0.00010 0.00000 0.00325 0.00325 -3.00211 D3 2.98694 0.00015 0.00000 0.00302 0.00303 2.98997 D4 0.00340 -0.00007 0.00000 0.00191 0.00191 0.00531 D5 -3.05383 0.00012 0.00000 0.00580 0.00580 -3.04803 D6 0.46444 -0.00020 0.00000 0.00367 0.00367 0.46810 D7 -0.04663 0.00014 0.00000 0.00456 0.00456 -0.04207 D8 -2.81154 -0.00018 0.00000 0.00242 0.00243 -2.80912 D9 2.91654 0.00015 0.00000 -0.00214 -0.00213 2.91441 D10 -0.50011 0.00007 0.00000 -0.01275 -0.01274 -0.51285 D11 1.15179 0.00047 0.00000 -0.00073 -0.00073 1.15107 D12 -0.06548 -0.00005 0.00000 -0.00310 -0.00310 -0.06858 D13 2.80105 -0.00013 0.00000 -0.01371 -0.01370 2.78735 D14 -1.83023 0.00027 0.00000 -0.00169 -0.00169 -1.83192 D15 0.51709 -0.00004 0.00000 0.01805 0.01804 0.53513 D16 -2.61506 0.00018 0.00000 0.02654 0.02653 -2.58852 D17 -2.88874 -0.00022 0.00000 0.00782 0.00781 -2.88092 D18 0.26230 0.00000 0.00000 0.01631 0.01631 0.27861 D19 -1.20572 -0.00088 0.00000 0.01061 0.01062 -1.19510 D20 1.94532 -0.00066 0.00000 0.01910 0.01912 1.96443 D21 -0.88237 -0.00092 0.00000 -0.01705 -0.01705 -0.89942 D22 -3.02041 -0.00067 0.00000 -0.01734 -0.01734 -3.03775 D23 1.21462 -0.00107 0.00000 -0.01926 -0.01926 1.19536 D24 -0.41448 0.00034 0.00000 0.00236 0.00237 -0.41211 D25 2.72795 0.00002 0.00000 -0.00391 -0.00391 2.72403 D26 3.09140 0.00001 0.00000 0.00026 0.00027 3.09167 D27 -0.04936 -0.00031 0.00000 -0.00601 -0.00601 -0.05537 D28 -0.06103 -0.00029 0.00000 -0.01238 -0.01238 -0.07341 D29 3.07971 0.00004 0.00000 -0.00596 -0.00597 3.07374 D30 3.07073 -0.00051 0.00000 -0.02119 -0.02118 3.04955 D31 -0.07172 -0.00019 0.00000 -0.01477 -0.01476 -0.08648 D32 3.11775 -0.00017 0.00000 -0.00695 -0.00696 3.11079 D33 -0.02068 -0.00015 0.00000 -0.00703 -0.00703 -0.02771 D34 -0.01353 0.00007 0.00000 0.00231 0.00231 -0.01122 D35 3.13123 0.00009 0.00000 0.00224 0.00224 3.13347 D36 -0.00996 0.00018 0.00000 0.00299 0.00299 -0.00697 D37 -3.13726 0.00020 0.00000 0.00200 0.00200 -3.13526 D38 3.13253 -0.00016 0.00000 -0.00381 -0.00381 3.12872 D39 0.00523 -0.00014 0.00000 -0.00480 -0.00480 0.00043 D40 1.87323 -0.00161 0.00000 -0.02194 -0.02194 1.85129 Item Value Threshold Converged? Maximum Force 0.002646 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.044892 0.001800 NO RMS Displacement 0.012282 0.001200 NO Predicted change in Energy=-3.317808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453181 0.405029 -0.187714 2 6 0 -1.758850 -0.790526 -0.874178 3 1 0 -0.860719 0.359351 0.728435 4 1 0 -1.393182 -1.742009 -0.501123 5 6 0 -2.365048 -0.692095 -2.119559 6 1 0 -2.434264 -1.554753 -2.784785 7 6 0 -1.766356 1.629489 -0.761320 8 1 0 -1.452942 2.554927 -0.274188 9 6 0 -3.243185 0.471726 -2.419948 10 6 0 -2.882999 1.736460 -1.723471 11 16 0 -0.260747 1.349663 -2.485361 12 8 0 -0.883115 0.144770 -3.056785 13 8 0 1.005313 1.475166 -1.833070 14 6 0 -3.516841 2.899915 -1.933345 15 6 0 -4.288233 0.342913 -3.248513 16 1 0 -4.971583 1.148858 -3.477473 17 1 0 -4.536666 -0.578980 -3.755080 18 1 0 -3.264101 3.815278 -1.420427 19 1 0 -4.339258 3.017665 -2.622284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412098 0.000000 3 H 1.091983 2.167308 0.000000 4 H 2.170622 1.085451 2.492197 0.000000 5 C 2.401501 1.388574 3.388158 2.160134 0.000000 6 H 3.398241 2.165789 4.299134 2.516749 1.091557 7 C 1.387949 2.422657 2.157035 3.402052 2.755538 8 H 2.151636 3.412568 2.485263 4.303339 3.844538 9 C 2.862068 2.487155 3.949822 3.464827 1.488569 10 C 2.485083 2.893211 3.463797 3.976611 2.514564 11 S 2.755615 3.069305 3.416017 3.844223 2.954771 12 O 2.936712 2.530902 3.791364 3.217377 1.942901 13 O 3.145883 3.700464 3.359825 4.228130 4.017267 14 C 3.678366 4.222763 4.538119 5.301759 3.776749 15 C 4.172513 3.649647 5.250165 4.502929 2.458539 16 H 4.873905 4.567276 5.933986 5.479117 3.468005 17 H 4.816872 4.007570 5.873241 4.671442 2.720965 18 H 4.053247 4.876228 4.726234 5.935394 4.649031 19 H 4.591562 4.921047 5.513092 5.986083 4.232323 6 7 8 9 10 6 H 0.000000 7 C 3.831436 0.000000 8 H 4.914830 1.091770 0.000000 9 C 2.212256 2.504493 3.485538 0.000000 10 C 3.487095 1.477859 2.194395 1.488074 0.000000 11 S 3.639981 2.305965 2.786265 3.109661 2.757950 12 O 2.316987 2.872919 3.725104 2.466251 2.882835 13 O 4.681544 2.975670 3.104677 4.404663 3.898622 14 C 4.662723 2.460045 2.670486 2.491540 1.341429 15 C 2.693210 3.768457 4.666742 1.339864 2.498481 16 H 3.771912 4.228708 4.961743 2.136405 2.789979 17 H 2.512708 4.638378 5.607792 2.135335 3.496185 18 H 5.602440 2.730446 2.486492 3.489816 2.135078 19 H 4.956048 3.465551 3.749467 2.779230 2.137766 11 12 13 14 15 11 S 0.000000 12 O 1.471609 0.000000 13 O 1.429736 2.614114 0.000000 14 C 3.648307 3.973594 4.742346 0.000000 15 C 4.220970 3.416262 5.595275 2.977075 0.000000 16 H 4.818359 4.230927 6.207562 2.750783 1.081175 17 H 4.859561 3.789442 6.215077 4.057274 1.080840 18 H 4.029079 4.671123 4.886134 1.079283 4.055621 19 H 4.408540 4.515223 5.618417 1.079293 2.747557 16 17 18 19 16 H 0.000000 17 H 1.803231 0.000000 18 H 3.775808 5.136101 0.000000 19 H 2.150261 3.775983 1.799058 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573241 -0.375300 1.729843 2 6 0 0.122060 -1.598316 1.186990 3 1 0 1.307709 -0.387242 2.537828 4 1 0 0.515609 -2.538521 1.560269 5 6 0 -0.678928 -1.554052 0.053590 6 1 0 -0.883464 -2.453516 -0.530042 7 6 0 0.206433 0.822240 1.131719 8 1 0 0.624052 1.762970 1.495841 9 6 0 -1.559165 -0.376406 -0.179157 10 6 0 -1.050498 0.913978 0.359853 11 16 0 1.396303 0.372034 -0.791560 12 8 0 0.651738 -0.839963 -1.168813 13 8 0 2.756174 0.486331 -0.365144 14 6 0 -1.674939 2.086928 0.176301 15 6 0 -2.730500 -0.514270 -0.814926 16 1 0 -3.417700 0.303023 -0.984419 17 1 0 -3.087182 -1.455370 -1.209036 18 1 0 -1.313158 3.021743 0.576410 19 1 0 -2.596240 2.194595 -0.375502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5579523 0.9429988 0.8597555 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7910509331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002848 -0.000857 0.001170 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644234743089E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053396 -0.000053229 -0.000000288 2 6 0.000101480 0.000030841 0.000000166 3 1 0.000000181 -0.000000087 -0.000002057 4 1 -0.000010232 -0.000009778 -0.000026898 5 6 0.000045126 0.000027142 -0.000014631 6 1 -0.000050090 -0.000009456 0.000022417 7 6 -0.000082169 0.000026593 -0.000182635 8 1 0.000018535 -0.000044021 -0.000040084 9 6 -0.000038587 0.000037037 0.000075925 10 6 -0.000087052 0.000022929 0.000042726 11 16 0.000003636 -0.000060440 0.000300329 12 8 -0.000012525 0.000017498 -0.000022626 13 8 0.000135702 0.000040375 -0.000123877 14 6 -0.000004916 -0.000045312 -0.000030253 15 6 0.000017457 0.000020776 0.000000001 16 1 0.000010588 0.000005469 0.000000766 17 1 -0.000001365 -0.000000131 0.000003454 18 1 -0.000002062 -0.000001653 0.000004623 19 1 0.000009691 -0.000004552 -0.000007059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300329 RMS 0.000062340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371156 RMS 0.000081529 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03299 0.00115 0.00976 0.01051 0.01494 Eigenvalues --- 0.01714 0.01815 0.01932 0.01988 0.02063 Eigenvalues --- 0.02341 0.02825 0.04053 0.04435 0.04536 Eigenvalues --- 0.05428 0.06924 0.07809 0.08536 0.08603 Eigenvalues --- 0.09295 0.10248 0.10595 0.10781 0.10864 Eigenvalues --- 0.10969 0.13615 0.14748 0.15042 0.15900 Eigenvalues --- 0.17758 0.21794 0.26138 0.26403 0.26874 Eigenvalues --- 0.26949 0.27285 0.27975 0.28078 0.28129 Eigenvalues --- 0.37237 0.37774 0.38674 0.39991 0.47922 Eigenvalues --- 0.52404 0.61568 0.65565 0.75307 0.76672 Eigenvalues --- 0.94044 Eigenvectors required to have negative eigenvalues: R8 D24 D6 D10 D25 1 -0.70507 -0.23895 0.23752 -0.21941 -0.21767 D16 D15 D8 D13 R14 1 0.20376 0.20170 0.19465 -0.19298 0.12941 RFO step: Lambda0=1.212522280D-07 Lambda=-5.01504043D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00449791 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66848 -0.00004 0.00000 0.00019 0.00019 2.66867 R2 2.06355 0.00000 0.00000 -0.00003 -0.00003 2.06352 R3 2.62284 0.00009 0.00000 -0.00007 -0.00007 2.62277 R4 2.05120 0.00000 0.00000 -0.00006 -0.00006 2.05114 R5 2.62402 -0.00009 0.00000 -0.00027 -0.00027 2.62375 R6 2.06274 0.00000 0.00000 -0.00004 -0.00004 2.06270 R7 2.81299 0.00004 0.00000 -0.00012 -0.00012 2.81287 R8 3.67155 0.00002 0.00000 0.00253 0.00253 3.67408 R9 2.06315 -0.00005 0.00000 -0.00010 -0.00010 2.06304 R10 2.79275 -0.00011 0.00000 -0.00019 -0.00019 2.79256 R11 2.81205 -0.00019 0.00000 -0.00032 -0.00032 2.81173 R12 2.53198 -0.00003 0.00000 0.00000 0.00000 2.53198 R13 2.53493 -0.00004 0.00000 -0.00006 -0.00006 2.53488 R14 2.78094 0.00011 0.00000 -0.00053 -0.00053 2.78041 R15 2.70181 0.00007 0.00000 -0.00027 -0.00027 2.70154 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03957 0.00000 0.00000 0.00002 0.00002 2.03958 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04313 R19 2.04249 0.00000 0.00000 -0.00003 -0.00003 2.04247 A1 2.08275 -0.00001 0.00000 -0.00008 -0.00008 2.08267 A2 2.09114 0.00002 0.00000 0.00002 0.00002 2.09115 A3 2.10140 -0.00001 0.00000 0.00001 0.00001 2.10141 A4 2.09689 0.00010 0.00000 0.00043 0.00043 2.09731 A5 2.06063 -0.00012 0.00000 -0.00040 -0.00040 2.06024 A6 2.11467 0.00002 0.00000 0.00008 0.00008 2.11474 A7 2.11559 0.00006 0.00000 0.00034 0.00034 2.11593 A8 2.08742 0.00006 0.00000 -0.00006 -0.00006 2.08736 A9 1.70136 -0.00020 0.00000 -0.00172 -0.00172 1.69964 A10 2.04598 -0.00011 0.00000 -0.00044 -0.00044 2.04554 A11 1.66573 0.00006 0.00000 0.00125 0.00125 1.66698 A12 1.58665 0.00016 0.00000 0.00106 0.00106 1.58771 A13 2.09281 -0.00004 0.00000 -0.00020 -0.00020 2.09261 A14 2.09833 0.00006 0.00000 0.00067 0.00066 2.09900 A15 2.03313 -0.00002 0.00000 -0.00002 -0.00002 2.03311 A16 2.01225 0.00008 0.00000 0.00013 0.00013 2.01238 A17 2.10568 -0.00001 0.00000 0.00000 0.00000 2.10569 A18 2.16510 -0.00007 0.00000 -0.00015 -0.00015 2.16495 A19 2.01095 -0.00010 0.00000 -0.00047 -0.00047 2.01048 A20 2.11959 0.00011 0.00000 0.00050 0.00050 2.12009 A21 2.15262 -0.00001 0.00000 -0.00002 -0.00002 2.15260 A22 2.24404 0.00000 0.00000 0.00185 0.00185 2.24589 A23 2.08051 0.00015 0.00000 0.00110 0.00110 2.08162 A24 2.15387 0.00000 0.00000 0.00006 0.00006 2.15393 A25 2.15862 -0.00001 0.00000 -0.00011 -0.00011 2.15851 A26 1.97063 0.00001 0.00000 0.00005 0.00005 1.97068 A27 2.15587 -0.00001 0.00000 -0.00012 -0.00012 2.15575 A28 2.15449 0.00001 0.00000 0.00008 0.00008 2.15457 A29 1.97282 0.00001 0.00000 0.00004 0.00004 1.97286 D1 -0.01745 0.00003 0.00000 -0.00095 -0.00095 -0.01840 D2 -3.00211 0.00002 0.00000 -0.00171 -0.00171 -3.00382 D3 2.98997 0.00003 0.00000 -0.00140 -0.00140 2.98858 D4 0.00531 0.00003 0.00000 -0.00215 -0.00215 0.00315 D5 -3.04803 0.00002 0.00000 0.00153 0.00153 -3.04650 D6 0.46810 0.00002 0.00000 0.00018 0.00018 0.46828 D7 -0.04207 0.00003 0.00000 0.00107 0.00107 -0.04099 D8 -2.80912 0.00003 0.00000 -0.00028 -0.00028 -2.80939 D9 2.91441 0.00003 0.00000 0.00128 0.00128 2.91568 D10 -0.51285 0.00000 0.00000 0.00058 0.00059 -0.51226 D11 1.15107 0.00008 0.00000 0.00080 0.00081 1.15187 D12 -0.06858 0.00002 0.00000 0.00048 0.00048 -0.06811 D13 2.78735 -0.00001 0.00000 -0.00021 -0.00021 2.78714 D14 -1.83192 0.00007 0.00000 0.00001 0.00001 -1.83192 D15 0.53513 0.00002 0.00000 0.00332 0.00332 0.53845 D16 -2.58852 -0.00001 0.00000 0.00439 0.00439 -2.58413 D17 -2.88092 0.00001 0.00000 0.00278 0.00278 -2.87814 D18 0.27861 -0.00001 0.00000 0.00385 0.00385 0.28246 D19 -1.19510 0.00015 0.00000 0.00470 0.00470 -1.19040 D20 1.96443 0.00012 0.00000 0.00577 0.00577 1.97021 D21 -0.89942 0.00018 0.00000 0.00155 0.00155 -0.89787 D22 -3.03775 0.00015 0.00000 0.00127 0.00127 -3.03648 D23 1.19536 0.00024 0.00000 0.00150 0.00150 1.19686 D24 -0.41211 -0.00004 0.00000 0.00361 0.00361 -0.40850 D25 2.72403 0.00001 0.00000 0.00474 0.00475 2.72878 D26 3.09167 -0.00004 0.00000 0.00236 0.00236 3.09402 D27 -0.05537 0.00001 0.00000 0.00349 0.00349 -0.05189 D28 -0.07341 0.00005 0.00000 -0.00503 -0.00503 -0.07844 D29 3.07374 0.00000 0.00000 -0.00618 -0.00618 3.06756 D30 3.04955 0.00008 0.00000 -0.00614 -0.00614 3.04341 D31 -0.08648 0.00003 0.00000 -0.00730 -0.00730 -0.09378 D32 3.11079 0.00002 0.00000 -0.00085 -0.00085 3.10994 D33 -0.02771 0.00002 0.00000 -0.00088 -0.00088 -0.02859 D34 -0.01122 -0.00001 0.00000 0.00031 0.00031 -0.01091 D35 3.13347 -0.00001 0.00000 0.00028 0.00028 3.13375 D36 -0.00697 -0.00003 0.00000 -0.00123 -0.00123 -0.00820 D37 -3.13526 -0.00003 0.00000 -0.00135 -0.00135 -3.13661 D38 3.12872 0.00002 0.00000 -0.00001 -0.00001 3.12872 D39 0.00043 0.00002 0.00000 -0.00013 -0.00013 0.00031 D40 1.85129 0.00037 0.00000 0.00693 0.00693 1.85822 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.012740 0.001800 NO RMS Displacement 0.004497 0.001200 NO Predicted change in Energy=-2.446904D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455131 0.403345 -0.187597 2 6 0 -1.758224 -0.791702 -0.876297 3 1 0 -0.864023 0.357031 0.729377 4 1 0 -1.391377 -1.743342 -0.504901 5 6 0 -2.364453 -0.691769 -2.121381 6 1 0 -2.433157 -1.553185 -2.788230 7 6 0 -1.768509 1.628214 -0.760124 8 1 0 -1.455696 2.553130 -0.271741 9 6 0 -3.244186 0.471351 -2.419493 10 6 0 -2.883319 1.736299 -1.724122 11 16 0 -0.258010 1.351828 -2.479919 12 8 0 -0.880704 0.149136 -3.054887 13 8 0 1.010710 1.478901 -1.833438 14 6 0 -3.514198 2.900682 -1.937560 15 6 0 -4.291999 0.341465 -3.244391 16 1 0 -4.976925 1.146780 -3.470852 17 1 0 -4.541295 -0.580616 -3.750163 18 1 0 -3.261027 3.816376 -1.425447 19 1 0 -4.334432 3.018921 -2.629026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412200 0.000000 3 H 1.091969 2.167342 0.000000 4 H 2.170947 1.085417 2.492611 0.000000 5 C 2.401179 1.388429 3.387933 2.160021 0.000000 6 H 3.398211 2.165844 4.299379 2.516954 1.091533 7 C 1.387911 2.422724 2.156992 3.402169 2.755085 8 H 2.151432 3.412464 2.484989 4.303275 3.844006 9 C 2.861241 2.486934 3.948877 3.464596 1.488506 10 C 2.485437 2.894034 3.464043 3.977473 2.514469 11 S 2.754534 3.068707 3.414155 3.842564 2.956678 12 O 2.935292 2.530113 3.790006 3.216316 1.944239 13 O 3.153726 3.706582 3.367675 4.232952 4.023238 14 C 3.679514 4.224148 4.539399 5.303380 3.776428 15 C 4.170808 3.648554 5.248056 4.501647 2.458487 16 H 4.871908 4.566121 5.931407 5.477757 3.467902 17 H 4.815024 4.006138 5.870927 4.669650 2.721015 18 H 4.054912 4.877946 4.728209 5.937462 4.648821 19 H 4.592623 4.922373 5.514370 5.987706 4.231754 6 7 8 9 10 6 H 0.000000 7 C 3.830962 0.000000 8 H 4.914262 1.091714 0.000000 9 C 2.211895 2.503889 3.485017 0.000000 10 C 3.486499 1.477760 2.194249 1.487905 0.000000 11 S 3.642173 2.305578 2.784534 3.113862 2.758857 12 O 2.319292 2.870854 3.722325 2.468520 2.881056 13 O 4.686725 2.983011 3.110631 4.411661 3.904057 14 C 4.661461 2.460276 2.670800 2.491349 1.341399 15 C 2.693153 3.767666 4.666125 1.339865 2.498232 16 H 3.771808 4.227737 4.960966 2.136339 2.789585 17 H 2.513056 4.637629 5.607201 2.135370 3.495972 18 H 5.601315 2.730992 2.487176 3.489642 2.135085 19 H 4.954225 3.465664 3.749784 2.778967 2.137686 11 12 13 14 15 11 S 0.000000 12 O 1.471327 0.000000 13 O 1.429592 2.614891 0.000000 14 C 3.646349 3.969220 4.744164 0.000000 15 C 4.228276 3.421963 5.603862 2.976974 0.000000 16 H 4.826194 4.236431 6.216365 2.750769 1.081176 17 H 4.867688 3.796823 6.224162 4.057079 1.080826 18 H 4.025421 4.665796 4.886510 1.079282 4.055424 19 H 4.406660 4.510572 5.619178 1.079301 2.747589 16 17 18 19 16 H 0.000000 17 H 1.803243 0.000000 18 H 3.775543 5.135847 0.000000 19 H 2.150902 3.775765 1.799093 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568813 -0.386355 1.728282 2 6 0 0.117521 -1.605789 1.177259 3 1 0 1.301688 -0.403867 2.537592 4 1 0 0.509843 -2.548729 1.544789 5 6 0 -0.682816 -1.553412 0.043924 6 1 0 -0.888687 -2.448777 -0.545470 7 6 0 0.204738 0.815019 1.136295 8 1 0 0.623744 1.752864 1.506053 9 6 0 -1.561730 -0.373438 -0.181515 10 6 0 -1.050130 0.913649 0.362115 11 16 0 1.400138 0.374201 -0.785264 12 8 0 0.652390 -0.832593 -1.171688 13 8 0 2.761769 0.484933 -0.364035 14 6 0 -1.669700 2.089270 0.179358 15 6 0 -2.735227 -0.506839 -0.814244 16 1 0 -3.421819 0.312192 -0.977707 17 1 0 -3.094411 -1.445577 -1.211666 18 1 0 -1.305853 3.021844 0.582806 19 1 0 -2.588788 2.201495 -0.375235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5596634 0.9419483 0.8581829 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7415413502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002404 0.000470 0.000879 Ang= -0.30 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) = 0.644144647737E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019309 0.000004572 0.000025284 2 6 -0.000034522 0.000027906 -0.000020190 3 1 -0.000000336 -0.000000711 -0.000002890 4 1 0.000008859 0.000002909 -0.000005734 5 6 -0.000051087 -0.000064406 0.000041703 6 1 0.000024000 0.000001551 0.000008443 7 6 0.000074523 0.000050405 0.000101070 8 1 -0.000025418 0.000010516 0.000020003 9 6 -0.000034114 -0.000023391 -0.000006214 10 6 0.000014421 0.000005216 -0.000009431 11 16 -0.000016034 -0.000036078 -0.000137206 12 8 0.000080209 0.000041811 -0.000046313 13 8 -0.000078289 -0.000031686 0.000049182 14 6 -0.000011083 -0.000004674 0.000007341 15 6 0.000029896 0.000019339 -0.000029892 16 1 0.000002873 -0.000000261 -0.000000985 17 1 -0.000001232 -0.000000945 0.000002282 18 1 0.000001397 0.000000504 -0.000001397 19 1 -0.000003373 -0.000002577 0.000004945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137206 RMS 0.000036733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175526 RMS 0.000043228 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03402 -0.00138 0.01023 0.01051 0.01496 Eigenvalues --- 0.01706 0.01822 0.01927 0.01985 0.02070 Eigenvalues --- 0.02342 0.02823 0.04132 0.04436 0.04560 Eigenvalues --- 0.05678 0.07191 0.07826 0.08536 0.08603 Eigenvalues --- 0.09418 0.10253 0.10603 0.10785 0.10865 Eigenvalues --- 0.10977 0.13795 0.14784 0.15046 0.15934 Eigenvalues --- 0.17817 0.21999 0.26140 0.26405 0.26874 Eigenvalues --- 0.26949 0.27290 0.27976 0.28083 0.28129 Eigenvalues --- 0.37239 0.37815 0.38742 0.39998 0.47948 Eigenvalues --- 0.52408 0.61572 0.65654 0.75309 0.76680 Eigenvalues --- 0.94008 Eigenvectors required to have negative eigenvalues: R8 D24 D25 D6 D10 1 -0.70334 -0.26201 -0.24522 0.23974 -0.21099 D8 D13 D15 D16 R14 1 0.20021 -0.18854 0.17223 0.16600 0.13301 RFO step: Lambda0=2.620143265D-07 Lambda=-1.38291473D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14183999 RMS(Int)= 0.01199059 Iteration 2 RMS(Cart)= 0.02353280 RMS(Int)= 0.00126559 Iteration 3 RMS(Cart)= 0.00029568 RMS(Int)= 0.00125565 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00125565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66867 0.00005 0.00000 0.00156 0.00287 2.67154 R2 2.06352 0.00000 0.00000 -0.00020 -0.00020 2.06332 R3 2.62277 -0.00001 0.00000 -0.00042 0.00041 2.62319 R4 2.05114 0.00000 0.00000 0.00055 0.00055 2.05169 R5 2.62375 0.00003 0.00000 -0.00610 -0.00568 2.61807 R6 2.06270 -0.00001 0.00000 0.00198 0.00198 2.06468 R7 2.81287 0.00001 0.00000 -0.00458 -0.00531 2.80755 R8 3.67408 0.00004 0.00000 0.07354 0.07354 3.74762 R9 2.06304 0.00001 0.00000 0.00221 0.00221 2.06525 R10 2.79256 0.00008 0.00000 0.00110 0.00071 2.79327 R11 2.81173 0.00009 0.00000 -0.00302 -0.00432 2.80741 R12 2.53198 -0.00001 0.00000 0.00251 0.00251 2.53449 R13 2.53488 0.00000 0.00000 -0.00093 -0.00093 2.53395 R14 2.78041 -0.00013 0.00000 -0.00111 -0.00111 2.77930 R15 2.70154 -0.00005 0.00000 0.00143 0.00143 2.70297 R16 2.03955 0.00000 0.00000 0.00028 0.00028 2.03983 R17 2.03958 0.00000 0.00000 0.00053 0.00053 2.04011 R18 2.04313 0.00000 0.00000 -0.00052 -0.00052 2.04260 R19 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 A1 2.08267 0.00000 0.00000 0.00133 0.00184 2.08451 A2 2.09115 0.00000 0.00000 -0.00540 -0.00632 2.08484 A3 2.10141 0.00000 0.00000 0.00383 0.00429 2.10570 A4 2.09731 -0.00004 0.00000 -0.00160 -0.00089 2.09642 A5 2.06024 0.00009 0.00000 -0.00058 -0.00186 2.05837 A6 2.11474 -0.00004 0.00000 0.00313 0.00372 2.11847 A7 2.11593 -0.00001 0.00000 -0.01082 -0.00989 2.10604 A8 2.08736 -0.00006 0.00000 0.03450 0.03114 2.11851 A9 1.69964 0.00008 0.00000 -0.01796 -0.01696 1.68268 A10 2.04554 0.00007 0.00000 -0.01107 -0.00980 2.03574 A11 1.66698 -0.00006 0.00000 0.03643 0.03599 1.70296 A12 1.58771 -0.00002 0.00000 -0.06427 -0.06375 1.52396 A13 2.09261 0.00004 0.00000 -0.00033 0.00093 2.09354 A14 2.09900 -0.00006 0.00000 -0.00685 -0.00994 2.08906 A15 2.03311 0.00002 0.00000 -0.00016 0.00133 2.03444 A16 2.01238 -0.00001 0.00000 0.00487 -0.00126 2.01112 A17 2.10569 0.00001 0.00000 -0.00062 0.00190 2.10759 A18 2.16495 0.00000 0.00000 -0.00340 -0.00086 2.16409 A19 2.01048 0.00006 0.00000 -0.00083 -0.00640 2.00408 A20 2.12009 -0.00002 0.00000 -0.00597 -0.00342 2.11667 A21 2.15260 -0.00004 0.00000 0.00668 0.00924 2.16185 A22 2.24589 -0.00003 0.00000 0.01295 0.01295 2.25884 A23 2.08162 -0.00011 0.00000 0.00988 0.00988 2.09150 A24 2.15393 0.00000 0.00000 0.00018 0.00018 2.15411 A25 2.15851 0.00000 0.00000 0.00004 0.00004 2.15855 A26 1.97068 0.00000 0.00000 -0.00019 -0.00019 1.97049 A27 2.15575 0.00000 0.00000 0.00139 0.00139 2.15714 A28 2.15457 0.00000 0.00000 -0.00119 -0.00119 2.15338 A29 1.97286 0.00000 0.00000 -0.00019 -0.00019 1.97266 D1 -0.01840 -0.00001 0.00000 0.03532 0.03534 0.01694 D2 -3.00382 -0.00002 0.00000 0.02823 0.02796 -2.97586 D3 2.98858 0.00000 0.00000 0.03361 0.03415 3.02273 D4 0.00315 -0.00001 0.00000 0.02652 0.02678 0.02993 D5 -3.04650 -0.00003 0.00000 0.00102 0.00038 -3.04613 D6 0.46828 -0.00002 0.00000 0.02358 0.02284 0.49112 D7 -0.04099 -0.00002 0.00000 -0.00091 -0.00102 -0.04202 D8 -2.80939 -0.00001 0.00000 0.02164 0.02144 -2.78795 D9 2.91568 0.00000 0.00000 -0.00439 -0.00400 2.91168 D10 -0.51226 0.00001 0.00000 0.04528 0.04637 -0.46589 D11 1.15187 0.00002 0.00000 -0.03371 -0.03362 1.11825 D12 -0.06811 -0.00001 0.00000 -0.01111 -0.01103 -0.07914 D13 2.78714 0.00000 0.00000 0.03856 0.03934 2.82648 D14 -1.83192 0.00001 0.00000 -0.04042 -0.04065 -1.87257 D15 0.53845 -0.00003 0.00000 -0.17240 -0.17306 0.36539 D16 -2.58413 -0.00002 0.00000 -0.22006 -0.22095 -2.80508 D17 -2.87814 -0.00003 0.00000 -0.12504 -0.12498 -3.00313 D18 0.28246 -0.00002 0.00000 -0.17270 -0.17287 0.10959 D19 -1.19040 -0.00010 0.00000 -0.11823 -0.11753 -1.30792 D20 1.97021 -0.00009 0.00000 -0.16589 -0.16541 1.80480 D21 -0.89787 -0.00005 0.00000 0.00307 0.00363 -0.89424 D22 -3.03648 -0.00004 0.00000 0.00989 0.00964 -3.02684 D23 1.19686 -0.00010 0.00000 0.02607 0.02575 1.22261 D24 -0.40850 0.00002 0.00000 -0.15136 -0.15141 -0.55991 D25 2.72878 0.00000 0.00000 -0.18238 -0.18245 2.54633 D26 3.09402 0.00002 0.00000 -0.12957 -0.12971 2.96431 D27 -0.05189 0.00000 0.00000 -0.16059 -0.16075 -0.21264 D28 -0.07844 -0.00001 0.00000 0.21572 0.21510 0.13666 D29 3.06756 0.00001 0.00000 0.24742 0.24708 -2.96855 D30 3.04341 -0.00002 0.00000 0.26524 0.26477 -2.97501 D31 -0.09378 0.00000 0.00000 0.29694 0.29675 0.20297 D32 3.10994 0.00000 0.00000 0.04156 0.04164 -3.13161 D33 -0.02859 0.00000 0.00000 0.03901 0.03908 0.01049 D34 -0.01091 0.00001 0.00000 -0.01053 -0.01061 -0.02152 D35 3.13375 0.00001 0.00000 -0.01309 -0.01317 3.12058 D36 -0.00820 0.00001 0.00000 0.03343 0.03361 0.02541 D37 -3.13661 0.00002 0.00000 0.03098 0.03116 -3.10545 D38 3.12872 -0.00001 0.00000 -0.00019 -0.00036 3.12835 D39 0.00031 -0.00001 0.00000 -0.00264 -0.00281 -0.00251 D40 1.85822 -0.00018 0.00000 0.03800 0.03800 1.89622 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.492256 0.001800 NO RMS Displacement 0.159705 0.001200 NO Predicted change in Energy=-4.048291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409078 0.451505 -0.201022 2 6 0 -1.795274 -0.767713 -0.803490 3 1 0 -0.762994 0.434156 0.679001 4 1 0 -1.463659 -1.712179 -0.383043 5 6 0 -2.443980 -0.710575 -2.026318 6 1 0 -2.571866 -1.610926 -2.631917 7 6 0 -1.719832 1.650779 -0.827183 8 1 0 -1.348611 2.593017 -0.416362 9 6 0 -3.239461 0.479110 -2.425249 10 6 0 -2.908684 1.733703 -1.701617 11 16 0 -0.259451 1.280879 -2.536204 12 8 0 -0.932819 0.075187 -3.042130 13 8 0 1.045242 1.421380 -1.967052 14 6 0 -3.637280 2.856569 -1.781331 15 6 0 -4.158210 0.394878 -3.398699 16 1 0 -4.755596 1.232027 -3.731343 17 1 0 -4.377740 -0.519413 -3.931692 18 1 0 -3.396864 3.760774 -1.243017 19 1 0 -4.529800 2.949689 -2.381524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413721 0.000000 3 H 1.091863 2.169762 0.000000 4 H 2.172012 1.085707 2.495120 0.000000 5 C 2.398574 1.385422 3.384505 2.159767 0.000000 6 H 3.393369 2.158067 4.291452 2.509145 1.092583 7 C 1.388130 2.419784 2.159699 3.401819 2.745598 8 H 2.153161 3.412313 2.490672 4.306862 3.834777 9 C 2.880668 2.504065 3.971306 3.482215 1.485693 10 C 2.478837 2.881561 3.458344 3.962427 2.509158 11 S 2.731771 3.091565 3.362742 3.878738 2.999673 12 O 2.905225 2.542798 3.742261 3.247648 1.983155 13 O 3.175406 3.770216 3.353494 4.315421 4.089427 14 C 3.639587 4.181456 4.492531 5.249123 3.769416 15 C 4.217354 3.697322 5.306285 4.560095 2.458463 16 H 4.926619 4.618960 6.002383 5.542230 3.467619 17 H 4.865546 4.064042 5.935838 4.744203 2.721474 18 H 3.998539 4.823429 4.658090 5.867712 4.638373 19 H 4.553506 4.877181 5.466584 5.926901 4.227806 6 7 8 9 10 6 H 0.000000 7 C 3.823840 0.000000 8 H 4.906952 1.092882 0.000000 9 C 2.203780 2.497177 3.475563 0.000000 10 C 3.487900 1.478134 2.196389 1.485617 0.000000 11 S 3.703911 2.278220 2.720607 3.087977 2.814253 12 O 2.386992 2.829818 3.661558 2.421630 2.907179 13 O 4.766592 2.999592 3.083489 4.410951 3.975113 14 C 4.670880 2.457831 2.677798 2.495035 1.340908 15 C 2.669774 3.759743 4.649730 1.341194 2.496769 16 H 3.749640 4.222009 4.944587 2.138092 2.789723 17 H 2.478306 4.627330 5.587520 2.135907 3.493979 18 H 5.609352 2.727165 2.498470 3.491671 2.134866 19 H 4.969448 3.463966 3.756199 2.787588 2.137502 11 12 13 14 15 11 S 0.000000 12 O 1.470740 0.000000 13 O 1.430349 2.623119 0.000000 14 C 3.802940 4.079192 4.901047 0.000000 15 C 4.090136 3.260750 5.493562 2.991181 0.000000 16 H 4.652533 4.053014 6.066160 2.773502 1.080899 17 H 4.706245 3.607264 6.085657 4.070575 1.080834 18 H 4.203043 4.784545 5.072405 1.079430 4.068890 19 H 4.587454 4.651605 5.795567 1.079581 2.774848 16 17 18 19 16 H 0.000000 17 H 1.802903 0.000000 18 H 3.799010 5.148892 0.000000 19 H 2.196214 3.802737 1.799333 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591180 -0.130755 1.750846 2 6 0 0.132727 -1.424180 1.411024 3 1 0 1.353763 -0.017732 2.524058 4 1 0 0.525898 -2.294603 1.927300 5 6 0 -0.680515 -1.552601 0.296781 6 1 0 -0.885708 -2.535911 -0.133027 7 6 0 0.188313 0.958012 0.989798 8 1 0 0.607024 1.947695 1.188795 9 6 0 -1.531613 -0.429297 -0.173438 10 6 0 -1.111373 0.919268 0.286811 11 16 0 1.398503 0.296825 -0.823640 12 8 0 0.669064 -0.963258 -1.031457 13 8 0 2.768866 0.505527 -0.470871 14 6 0 -1.851293 2.026499 0.129989 15 6 0 -2.576556 -0.653146 -0.983862 16 1 0 -3.219952 0.129606 -1.360272 17 1 0 -2.862281 -1.637163 -1.327770 18 1 0 -1.544080 3.001078 0.477817 19 1 0 -2.819375 2.036862 -0.347718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5396114 0.9308106 0.8658070 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.5237429735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998384 0.054286 0.005173 -0.015972 Ang= 6.51 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) = 0.725931601971E-02 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016663 0.001110006 0.000089509 2 6 -0.001545280 0.000360034 -0.000624237 3 1 -0.000209119 0.000040825 -0.000035623 4 1 0.000142413 0.000048010 -0.000354697 5 6 -0.000609964 -0.002327040 0.000233812 6 1 0.000626222 0.000311602 -0.000117802 7 6 0.001935556 0.001798547 0.004422136 8 1 -0.001009878 0.000135034 0.000844614 9 6 -0.000942690 -0.000316860 -0.001027226 10 6 0.000059107 0.000590529 0.000319469 11 16 -0.001441561 -0.002706402 -0.003998999 12 8 0.004765589 0.001767124 -0.000756455 13 8 -0.001711040 -0.000634768 0.000568235 14 6 0.000374146 -0.000191172 -0.001026314 15 6 -0.000601202 0.000207163 0.001199619 16 1 0.000121711 -0.000011655 0.000113885 17 1 0.000021163 -0.000001325 0.000028639 18 1 -0.000026160 -0.000052261 0.000075187 19 1 0.000067650 -0.000127389 0.000046245 ------------------------------------------------------------------- Cartesian Forces: Max 0.004765589 RMS 0.001324946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005362599 RMS 0.001476594 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04129 0.00235 0.00871 0.01075 0.01462 Eigenvalues --- 0.01706 0.01802 0.01927 0.01977 0.02077 Eigenvalues --- 0.02325 0.02834 0.04119 0.04435 0.04550 Eigenvalues --- 0.05504 0.07569 0.08016 0.08536 0.08604 Eigenvalues --- 0.09431 0.10231 0.10565 0.10790 0.10869 Eigenvalues --- 0.10955 0.14168 0.14777 0.14924 0.15921 Eigenvalues --- 0.18024 0.22029 0.26114 0.26402 0.26874 Eigenvalues --- 0.26948 0.27282 0.27975 0.28075 0.28126 Eigenvalues --- 0.37179 0.37824 0.38879 0.39881 0.48038 Eigenvalues --- 0.52412 0.61476 0.65555 0.75277 0.76671 Eigenvalues --- 0.94198 Eigenvectors required to have negative eigenvalues: R8 D24 D6 D10 D15 1 0.72630 0.22819 -0.22603 0.21928 -0.20234 D25 D8 D16 D13 R14 1 0.18972 -0.18662 -0.18112 0.17711 -0.14071 RFO step: Lambda0=4.028151909D-04 Lambda=-1.59797085D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09270552 RMS(Int)= 0.00208883 Iteration 2 RMS(Cart)= 0.00372755 RMS(Int)= 0.00046732 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00046731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67154 0.00230 0.00000 -0.00495 -0.00447 2.66707 R2 2.06332 -0.00015 0.00000 0.00004 0.00004 2.06336 R3 2.62319 -0.00094 0.00000 0.00110 0.00146 2.62465 R4 2.05169 -0.00014 0.00000 -0.00037 -0.00037 2.05132 R5 2.61807 0.00063 0.00000 0.00676 0.00686 2.62493 R6 2.06468 -0.00026 0.00000 -0.00174 -0.00174 2.06294 R7 2.80755 0.00102 0.00000 0.00597 0.00567 2.81322 R8 3.74762 0.00275 0.00000 -0.07477 -0.07477 3.67285 R9 2.06525 0.00009 0.00000 -0.00226 -0.00226 2.06299 R10 2.79327 0.00194 0.00000 0.00051 0.00041 2.79367 R11 2.80741 0.00296 0.00000 0.00536 0.00489 2.81230 R12 2.53449 -0.00067 0.00000 -0.00227 -0.00227 2.53222 R13 2.53395 -0.00048 0.00000 0.00032 0.00032 2.53427 R14 2.77930 -0.00536 0.00000 0.00302 0.00302 2.78232 R15 2.70297 -0.00140 0.00000 -0.00025 -0.00025 2.70271 R16 2.03983 -0.00001 0.00000 -0.00016 -0.00016 2.03966 R17 2.04011 -0.00009 0.00000 -0.00050 -0.00050 2.03961 R18 2.04260 -0.00011 0.00000 0.00037 0.00037 2.04297 R19 2.04248 -0.00002 0.00000 0.00006 0.00006 2.04254 A1 2.08451 -0.00013 0.00000 -0.00077 -0.00063 2.08388 A2 2.08484 0.00049 0.00000 0.00483 0.00456 2.08940 A3 2.10570 -0.00028 0.00000 -0.00393 -0.00378 2.10192 A4 2.09642 -0.00111 0.00000 0.00055 0.00083 2.09725 A5 2.05837 0.00289 0.00000 0.00427 0.00374 2.06212 A6 2.11847 -0.00165 0.00000 -0.00551 -0.00528 2.11319 A7 2.10604 0.00062 0.00000 0.00605 0.00629 2.11233 A8 2.11851 -0.00304 0.00000 -0.02318 -0.02462 2.09389 A9 1.68268 0.00281 0.00000 0.01742 0.01796 1.70064 A10 2.03574 0.00218 0.00000 0.00828 0.00863 2.04437 A11 1.70296 -0.00308 0.00000 -0.02767 -0.02791 1.67505 A12 1.52396 0.00112 0.00000 0.04776 0.04812 1.57208 A13 2.09354 0.00141 0.00000 0.00050 0.00097 2.09451 A14 2.08906 -0.00247 0.00000 0.00169 0.00060 2.08966 A15 2.03444 0.00095 0.00000 -0.00092 -0.00038 2.03406 A16 2.01112 0.00013 0.00000 0.00371 0.00151 2.01263 A17 2.10759 0.00054 0.00000 -0.00136 -0.00046 2.10713 A18 2.16409 -0.00065 0.00000 -0.00156 -0.00066 2.16343 A19 2.00408 0.00221 0.00000 0.00920 0.00729 2.01137 A20 2.11667 -0.00042 0.00000 0.00137 0.00226 2.11893 A21 2.16185 -0.00181 0.00000 -0.01007 -0.00917 2.15268 A22 2.25884 -0.00077 0.00000 -0.01641 -0.01641 2.24243 A23 2.09150 0.00042 0.00000 -0.01304 -0.01304 2.07846 A24 2.15411 0.00003 0.00000 -0.00037 -0.00037 2.15374 A25 2.15855 -0.00013 0.00000 -0.00001 -0.00001 2.15854 A26 1.97049 0.00010 0.00000 0.00036 0.00036 1.97085 A27 2.15714 -0.00015 0.00000 -0.00123 -0.00123 2.15591 A28 2.15338 0.00004 0.00000 0.00077 0.00077 2.15415 A29 1.97266 0.00011 0.00000 0.00046 0.00046 1.97312 D1 0.01694 0.00005 0.00000 -0.02021 -0.02018 -0.00324 D2 -2.97586 -0.00072 0.00000 -0.01457 -0.01455 -2.99041 D3 3.02273 0.00065 0.00000 -0.01948 -0.01925 3.00348 D4 0.02993 -0.00012 0.00000 -0.01383 -0.01362 0.01631 D5 -3.04613 -0.00087 0.00000 -0.00201 -0.00222 -3.04835 D6 0.49112 -0.00076 0.00000 -0.00545 -0.00559 0.48554 D7 -0.04202 -0.00025 0.00000 -0.00100 -0.00102 -0.04304 D8 -2.78795 -0.00013 0.00000 -0.00445 -0.00439 -2.79234 D9 2.91168 0.00092 0.00000 0.00434 0.00436 2.91604 D10 -0.46589 -0.00002 0.00000 -0.03940 -0.03893 -0.50482 D11 1.11825 0.00265 0.00000 0.02469 0.02459 1.14285 D12 -0.07914 0.00008 0.00000 0.00950 0.00949 -0.06965 D13 2.82648 -0.00085 0.00000 -0.03424 -0.03380 2.79267 D14 -1.87257 0.00181 0.00000 0.02986 0.02973 -1.84284 D15 0.36539 0.00033 0.00000 0.11234 0.11180 0.47719 D16 -2.80508 0.00110 0.00000 0.14139 0.14085 -2.66423 D17 -3.00313 -0.00074 0.00000 0.07021 0.07007 -2.93305 D18 0.10959 0.00003 0.00000 0.09926 0.09913 0.20872 D19 -1.30792 -0.00360 0.00000 0.06324 0.06353 -1.24439 D20 1.80480 -0.00283 0.00000 0.09229 0.09259 1.89738 D21 -0.89424 -0.00035 0.00000 -0.01119 -0.01127 -0.90551 D22 -3.02684 -0.00096 0.00000 -0.01541 -0.01555 -3.04239 D23 1.22261 -0.00326 0.00000 -0.02936 -0.02914 1.19347 D24 -0.55991 0.00130 0.00000 0.08119 0.08107 -0.47883 D25 2.54633 0.00048 0.00000 0.09590 0.09579 2.64212 D26 2.96431 0.00128 0.00000 0.07757 0.07753 3.04185 D27 -0.21264 0.00045 0.00000 0.09228 0.09225 -0.12039 D28 0.13666 -0.00120 0.00000 -0.12691 -0.12721 0.00944 D29 -2.96855 -0.00039 0.00000 -0.14233 -0.14251 -3.11106 D30 -2.97501 -0.00203 0.00000 -0.15703 -0.15732 -3.13234 D31 0.20297 -0.00121 0.00000 -0.17245 -0.17263 0.03035 D32 -3.13161 -0.00042 0.00000 -0.02432 -0.02428 3.12730 D33 0.01049 -0.00042 0.00000 -0.02266 -0.02262 -0.01212 D34 -0.02152 0.00043 0.00000 0.00747 0.00742 -0.01409 D35 3.12058 0.00043 0.00000 0.00913 0.00908 3.12967 D36 0.02541 0.00033 0.00000 -0.01830 -0.01819 0.00721 D37 -3.10545 0.00044 0.00000 -0.01657 -0.01646 -3.12192 D38 3.12835 -0.00049 0.00000 -0.00179 -0.00190 3.12646 D39 -0.00251 -0.00038 0.00000 -0.00006 -0.00017 -0.00267 D40 1.89622 -0.00266 0.00000 -0.03167 -0.03167 1.86455 Item Value Threshold Converged? Maximum Force 0.005363 0.000450 NO RMS Force 0.001477 0.000300 NO Maximum Displacement 0.291995 0.001800 NO RMS Displacement 0.092750 0.001200 NO Predicted change in Energy=-7.484044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435328 0.426924 -0.191134 2 6 0 -1.771309 -0.777450 -0.845748 3 1 0 -0.827189 0.392804 0.715072 4 1 0 -1.424526 -1.727583 -0.451632 5 6 0 -2.385932 -0.698266 -2.088904 6 1 0 -2.477722 -1.578297 -2.728312 7 6 0 -1.740722 1.643284 -0.788011 8 1 0 -1.406320 2.575754 -0.329256 9 6 0 -3.236456 0.476537 -2.424547 10 6 0 -2.888777 1.737443 -1.714627 11 16 0 -0.264028 1.312668 -2.514684 12 8 0 -0.899350 0.099007 -3.054293 13 8 0 1.012353 1.443224 -1.882769 14 6 0 -3.569573 2.882411 -1.869731 15 6 0 -4.236746 0.367200 -3.309448 16 1 0 -4.889607 1.186377 -3.576826 17 1 0 -4.475062 -0.550601 -3.828216 18 1 0 -3.326594 3.793873 -1.345156 19 1 0 -4.423070 2.987537 -2.521970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411354 0.000000 3 H 1.091882 2.167261 0.000000 4 H 2.170225 1.085513 2.492800 0.000000 5 C 2.402339 1.389053 3.388568 2.159734 0.000000 6 H 3.397760 2.164353 4.297254 2.512923 1.091661 7 C 1.388905 2.421616 2.158125 3.402333 2.755263 8 H 2.153460 3.412325 2.488229 4.305115 3.843853 9 C 2.869609 2.492338 3.958382 3.468952 1.488694 10 C 2.480122 2.885892 3.458560 3.968072 2.515078 11 S 2.748703 3.070152 3.405088 3.853059 2.954254 12 O 2.931294 2.531039 3.781487 3.222745 1.943591 13 O 3.144143 3.708851 3.352025 4.247417 4.022041 14 C 3.660888 4.204388 4.516638 5.278662 3.777604 15 C 4.192302 3.668573 5.274704 4.523695 2.459769 16 H 4.896092 4.586849 5.962666 5.501344 3.469032 17 H 4.839824 4.031979 5.902411 4.700252 2.722402 18 H 4.030508 4.854412 4.696683 5.907852 4.649443 19 H 4.573416 4.900682 5.490122 5.959020 4.233512 6 7 8 9 10 6 H 0.000000 7 C 3.832300 0.000000 8 H 4.915233 1.091688 0.000000 9 C 2.211401 2.505348 3.485162 0.000000 10 C 3.491512 1.478348 2.195381 1.488204 0.000000 11 S 3.647431 2.295937 2.770616 3.089104 2.776658 12 O 2.326128 2.868577 3.717139 2.449729 2.904651 13 O 4.693097 2.969502 3.089661 4.390944 3.915821 14 C 4.671961 2.459725 2.673343 2.491389 1.341078 15 C 2.686419 3.770434 4.665894 1.339995 2.497607 16 H 3.765712 4.231043 4.960883 2.136475 2.788329 17 H 2.501063 4.640322 5.606602 2.135285 3.495525 18 H 5.611944 2.729548 2.490646 3.489689 2.134736 19 H 4.967273 3.465345 3.752111 2.778969 2.137426 11 12 13 14 15 11 S 0.000000 12 O 1.472340 0.000000 13 O 1.430214 2.614192 0.000000 14 C 3.715734 4.034924 4.802653 0.000000 15 C 4.160294 3.357863 5.544934 2.973918 0.000000 16 H 4.747638 4.168640 6.145644 2.744667 1.081096 17 H 4.788522 3.715731 6.154009 4.054768 1.080867 18 H 4.111384 4.739694 4.963974 1.079343 4.053259 19 H 4.483622 4.587328 5.686590 1.079317 2.742445 16 17 18 19 16 H 0.000000 17 H 1.803368 0.000000 18 H 3.771259 5.134103 0.000000 19 H 2.138822 3.771923 1.799257 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587956 -0.240668 1.747139 2 6 0 0.144987 -1.504787 1.302502 3 1 0 1.330374 -0.183317 2.545722 4 1 0 0.542521 -2.410416 1.749874 5 6 0 -0.656334 -1.557000 0.169089 6 1 0 -0.853456 -2.503671 -0.337548 7 6 0 0.201401 0.904239 1.062434 8 1 0 0.610182 1.875373 1.348056 9 6 0 -1.540611 -0.408422 -0.170077 10 6 0 -1.077018 0.918039 0.320162 11 16 0 1.386789 0.334097 -0.819353 12 8 0 0.666149 -0.917930 -1.103770 13 8 0 2.747341 0.505270 -0.413015 14 6 0 -1.765579 2.053918 0.135355 15 6 0 -2.667999 -0.595525 -0.869773 16 1 0 -3.348880 0.202977 -1.129703 17 1 0 -2.991187 -1.561663 -1.230881 18 1 0 -1.436920 3.014328 0.502201 19 1 0 -2.710001 2.103369 -0.384786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5493968 0.9404739 0.8645459 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7924313380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 -0.022914 -0.004732 0.005693 Ang= -2.76 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) = 0.653096723607E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147989 -0.000204144 -0.000084755 2 6 -0.000179800 -0.000045941 0.000202931 3 1 -0.000011494 -0.000007267 0.000034447 4 1 0.000095081 -0.000012783 -0.000048501 5 6 0.000159999 0.000480424 -0.000263372 6 1 0.000124414 0.000067334 -0.000102741 7 6 -0.000028493 -0.000037215 -0.000289388 8 1 -0.000090343 -0.000015178 0.000122121 9 6 0.000271297 0.000040493 0.000140611 10 6 -0.000150209 -0.000259904 0.000097159 11 16 -0.000137913 0.000165322 0.000163303 12 8 -0.000194686 -0.000284371 0.000129555 13 8 0.000059119 0.000015574 0.000018576 14 6 0.000279730 0.000268537 -0.000293408 15 6 -0.000274363 -0.000214436 0.000198086 16 1 -0.000035317 0.000004588 -0.000012126 17 1 -0.000008530 0.000003271 -0.000007709 18 1 -0.000012146 0.000004647 0.000012095 19 1 -0.000014333 0.000031048 -0.000016885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480424 RMS 0.000158523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512946 RMS 0.000132428 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03761 0.00237 0.00793 0.01045 0.01319 Eigenvalues --- 0.01714 0.01772 0.01922 0.01967 0.02077 Eigenvalues --- 0.02315 0.02799 0.04119 0.04435 0.04560 Eigenvalues --- 0.05983 0.07601 0.08124 0.08536 0.08610 Eigenvalues --- 0.09596 0.10237 0.10605 0.10794 0.10872 Eigenvalues --- 0.10963 0.14172 0.14948 0.15013 0.16040 Eigenvalues --- 0.18103 0.22102 0.26135 0.26406 0.26874 Eigenvalues --- 0.26949 0.27311 0.27975 0.28083 0.28129 Eigenvalues --- 0.37178 0.37716 0.38873 0.39992 0.47980 Eigenvalues --- 0.52413 0.61531 0.65529 0.75299 0.76673 Eigenvalues --- 0.94107 Eigenvectors required to have negative eigenvalues: R8 D6 D24 D10 D15 1 0.73394 -0.22286 0.21492 0.20852 -0.20139 D8 D16 D13 D25 R14 1 -0.19043 -0.17388 0.17223 0.16542 -0.13837 RFO step: Lambda0=5.188325630D-06 Lambda=-1.56901802D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05459798 RMS(Int)= 0.00063447 Iteration 2 RMS(Cart)= 0.00113806 RMS(Int)= 0.00013357 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00013357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66707 -0.00022 0.00000 0.00178 0.00190 2.66898 R2 2.06336 0.00002 0.00000 0.00010 0.00010 2.06346 R3 2.62465 0.00010 0.00000 -0.00179 -0.00175 2.62290 R4 2.05132 0.00002 0.00000 0.00014 0.00014 2.05146 R5 2.62493 -0.00001 0.00000 -0.00230 -0.00222 2.62271 R6 2.06294 0.00000 0.00000 -0.00016 -0.00016 2.06278 R7 2.81322 -0.00019 0.00000 -0.00145 -0.00148 2.81175 R8 3.67285 -0.00041 0.00000 0.01276 0.01276 3.68562 R9 2.06299 0.00001 0.00000 0.00051 0.00051 2.06350 R10 2.79367 -0.00005 0.00000 -0.00063 -0.00070 2.79297 R11 2.81230 -0.00014 0.00000 -0.00105 -0.00117 2.81112 R12 2.53222 0.00014 0.00000 0.00030 0.00030 2.53252 R13 2.53427 0.00017 0.00000 0.00079 0.00079 2.53506 R14 2.78232 0.00018 0.00000 -0.00244 -0.00244 2.77988 R15 2.70271 0.00006 0.00000 -0.00109 -0.00109 2.70162 R16 2.03966 0.00001 0.00000 -0.00006 -0.00006 2.03960 R17 2.03961 0.00002 0.00000 0.00007 0.00007 2.03968 R18 2.04297 0.00003 0.00000 0.00018 0.00018 2.04316 R19 2.04254 0.00000 0.00000 -0.00006 -0.00006 2.04248 A1 2.08388 0.00005 0.00000 -0.00094 -0.00085 2.08304 A2 2.08940 -0.00010 0.00000 0.00090 0.00075 2.09014 A3 2.10192 0.00005 0.00000 0.00006 0.00013 2.10205 A4 2.09725 0.00005 0.00000 -0.00036 -0.00030 2.09695 A5 2.06212 -0.00011 0.00000 -0.00120 -0.00131 2.06081 A6 2.11319 0.00006 0.00000 0.00099 0.00105 2.11424 A7 2.11233 -0.00010 0.00000 0.00194 0.00204 2.11437 A8 2.09389 0.00019 0.00000 -0.00227 -0.00251 2.09138 A9 1.70064 -0.00010 0.00000 -0.00291 -0.00288 1.69777 A10 2.04437 -0.00008 0.00000 0.00064 0.00079 2.04516 A11 1.67505 0.00014 0.00000 -0.00752 -0.00753 1.66752 A12 1.57208 -0.00009 0.00000 0.00944 0.00943 1.58151 A13 2.09451 -0.00009 0.00000 -0.00276 -0.00265 2.09185 A14 2.08966 0.00018 0.00000 0.01021 0.00981 2.09947 A15 2.03406 -0.00008 0.00000 -0.00155 -0.00140 2.03266 A16 2.01263 -0.00003 0.00000 0.00118 0.00059 2.01322 A17 2.10713 -0.00013 0.00000 -0.00256 -0.00229 2.10483 A18 2.16343 0.00016 0.00000 0.00138 0.00166 2.16509 A19 2.01137 -0.00013 0.00000 -0.00053 -0.00120 2.01018 A20 2.11893 -0.00007 0.00000 -0.00021 0.00005 2.11898 A21 2.15268 0.00021 0.00000 0.00109 0.00134 2.15403 A22 2.24243 0.00002 0.00000 0.00464 0.00464 2.24707 A23 2.07846 -0.00051 0.00000 -0.00019 -0.00019 2.07827 A24 2.15374 -0.00001 0.00000 0.00017 0.00017 2.15390 A25 2.15854 0.00003 0.00000 0.00018 0.00018 2.15872 A26 1.97085 -0.00002 0.00000 -0.00036 -0.00036 1.97049 A27 2.15591 0.00002 0.00000 0.00012 0.00011 2.15602 A28 2.15415 0.00000 0.00000 0.00033 0.00033 2.15448 A29 1.97312 -0.00002 0.00000 -0.00045 -0.00045 1.97268 D1 -0.00324 -0.00009 0.00000 -0.01636 -0.01638 -0.01963 D2 -2.99041 0.00000 0.00000 -0.01237 -0.01247 -3.00287 D3 3.00348 -0.00014 0.00000 -0.01614 -0.01610 2.98738 D4 0.01631 -0.00005 0.00000 -0.01215 -0.01218 0.00413 D5 -3.04835 0.00003 0.00000 -0.00034 -0.00043 -3.04878 D6 0.48554 0.00004 0.00000 -0.01705 -0.01720 0.46833 D7 -0.04304 -0.00002 0.00000 -0.00019 -0.00023 -0.04327 D8 -2.79234 -0.00002 0.00000 -0.01690 -0.01700 -2.80934 D9 2.91604 -0.00010 0.00000 -0.00125 -0.00117 2.91487 D10 -0.50482 -0.00005 0.00000 0.00019 0.00029 -0.50454 D11 1.14285 -0.00017 0.00000 0.00910 0.00916 1.15200 D12 -0.06965 0.00000 0.00000 0.00291 0.00292 -0.06673 D13 2.79267 0.00005 0.00000 0.00435 0.00437 2.79705 D14 -1.84284 -0.00008 0.00000 0.01326 0.01324 -1.82960 D15 0.47719 0.00016 0.00000 0.04344 0.04346 0.52065 D16 -2.66423 0.00012 0.00000 0.05254 0.05255 -2.61168 D17 -2.93305 0.00020 0.00000 0.04506 0.04509 -2.88797 D18 0.20872 0.00016 0.00000 0.05415 0.05417 0.26289 D19 -1.24439 0.00031 0.00000 0.04151 0.04154 -1.20286 D20 1.89738 0.00027 0.00000 0.05060 0.05062 1.94800 D21 -0.90551 -0.00014 0.00000 0.00474 0.00487 -0.90064 D22 -3.04239 -0.00005 0.00000 0.00501 0.00499 -3.03740 D23 1.19347 0.00003 0.00000 0.00366 0.00354 1.19702 D24 -0.47883 0.00006 0.00000 0.05986 0.05987 -0.41896 D25 2.64212 0.00018 0.00000 0.07789 0.07792 2.72003 D26 3.04185 0.00007 0.00000 0.04409 0.04404 3.08588 D27 -0.12039 0.00019 0.00000 0.06212 0.06208 -0.05831 D28 0.00944 -0.00014 0.00000 -0.06963 -0.06957 -0.06013 D29 -3.11106 -0.00026 0.00000 -0.08803 -0.08801 3.08412 D30 -3.13234 -0.00010 0.00000 -0.07905 -0.07901 3.07184 D31 0.03035 -0.00022 0.00000 -0.09745 -0.09745 -0.06710 D32 3.12730 0.00001 0.00000 -0.01060 -0.01060 3.11670 D33 -0.01212 0.00002 0.00000 -0.00881 -0.00881 -0.02093 D34 -0.01409 -0.00003 0.00000 -0.00069 -0.00069 -0.01479 D35 3.12967 -0.00002 0.00000 0.00110 0.00110 3.13077 D36 0.00721 -0.00007 0.00000 -0.01501 -0.01503 -0.00781 D37 -3.12192 -0.00007 0.00000 -0.01342 -0.01344 -3.13536 D38 3.12646 0.00005 0.00000 0.00449 0.00451 3.13096 D39 -0.00267 0.00005 0.00000 0.00608 0.00609 0.00342 D40 1.86455 0.00002 0.00000 -0.00060 -0.00060 1.86394 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.165463 0.001800 NO RMS Displacement 0.054608 0.001200 NO Predicted change in Energy=-8.058924D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449647 0.406357 -0.186617 2 6 0 -1.759941 -0.790754 -0.868825 3 1 0 -0.852125 0.362660 0.726283 4 1 0 -1.391056 -1.741573 -0.496855 5 6 0 -2.373592 -0.695018 -2.109984 6 1 0 -2.446849 -1.559999 -2.771783 7 6 0 -1.765384 1.629119 -0.762504 8 1 0 -1.449191 2.555612 -0.278765 9 6 0 -3.245559 0.471006 -2.416484 10 6 0 -2.886981 1.735150 -1.719160 11 16 0 -0.264270 1.345798 -2.487102 12 8 0 -0.887308 0.140982 -3.056509 13 8 0 1.007865 1.478635 -1.848444 14 6 0 -3.522864 2.898324 -1.924795 15 6 0 -4.279660 0.346494 -3.259774 16 1 0 -4.956155 1.155330 -3.498763 17 1 0 -4.525591 -0.574722 -3.768778 18 1 0 -3.268793 3.813309 -1.411804 19 1 0 -4.348854 3.016136 -2.609529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412362 0.000000 3 H 1.091938 2.167687 0.000000 4 H 2.171010 1.085585 2.492852 0.000000 5 C 2.401259 1.387878 3.387913 2.159361 0.000000 6 H 3.397654 2.164447 4.298399 2.514551 1.091575 7 C 1.387978 2.422214 2.157417 3.401802 2.754494 8 H 2.151230 3.412170 2.485086 4.303109 3.843758 9 C 2.863876 2.488844 3.951867 3.466939 1.487912 10 C 2.486022 2.893696 3.464759 3.977364 2.514365 11 S 2.753162 3.069317 3.411449 3.842212 2.959119 12 O 2.936482 2.532900 3.789445 3.217080 1.950345 13 O 3.154491 3.710867 3.366628 4.236904 4.028328 14 C 3.678232 4.222827 4.537693 5.302100 3.777199 15 C 4.178140 3.654990 5.257082 4.509743 2.457613 16 H 4.881278 4.573795 5.943265 5.487571 3.467294 17 H 4.822430 4.013131 5.880358 4.678925 2.719774 18 H 4.051876 4.875331 4.724265 5.934622 4.649070 19 H 4.592042 4.921882 5.513229 5.987299 4.233659 6 7 8 9 10 6 H 0.000000 7 C 3.830414 0.000000 8 H 4.914134 1.091957 0.000000 9 C 2.211143 2.503557 3.484589 0.000000 10 C 3.487082 1.477976 2.194341 1.487582 0.000000 11 S 3.645319 2.303877 2.782884 3.107786 2.760424 12 O 2.325204 2.871938 3.723172 2.465744 2.885925 13 O 4.692644 2.982083 3.108198 4.407903 3.905424 14 C 4.663887 2.459784 2.669641 2.492094 1.341494 15 C 2.689246 3.768697 4.666709 1.340152 2.498283 16 H 3.768040 4.229966 4.962658 2.136765 2.790101 17 H 2.507177 4.638248 5.607443 2.135586 3.495925 18 H 5.603353 2.729929 2.485262 3.490116 2.135179 19 H 4.958322 3.465492 3.748678 2.780685 2.137932 11 12 13 14 15 11 S 0.000000 12 O 1.471047 0.000000 13 O 1.429636 2.615419 0.000000 14 C 3.653076 3.978676 4.748564 0.000000 15 C 4.209393 3.404644 5.588517 2.977708 0.000000 16 H 4.803490 4.216634 6.196581 2.751313 1.081192 17 H 4.846643 3.775800 6.206698 4.058052 1.080836 18 H 4.033860 4.675735 4.891948 1.079309 4.056556 19 H 4.414617 4.522012 5.624731 1.079351 2.748562 16 17 18 19 16 H 0.000000 17 H 1.803157 0.000000 18 H 3.777226 5.137089 0.000000 19 H 2.149918 3.777479 1.799045 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576206 -0.371030 1.731520 2 6 0 0.123234 -1.596135 1.194211 3 1 0 1.314053 -0.379852 2.536400 4 1 0 0.520300 -2.535097 1.567285 5 6 0 -0.682925 -1.555920 0.065186 6 1 0 -0.889133 -2.458081 -0.513709 7 6 0 0.205982 0.823815 1.130053 8 1 0 0.624261 1.766062 1.490029 9 6 0 -1.558981 -0.377905 -0.177070 10 6 0 -1.053962 0.913069 0.362598 11 16 0 1.394448 0.369795 -0.790693 12 8 0 0.651425 -0.843136 -1.165787 13 8 0 2.757550 0.492175 -0.377372 14 6 0 -1.680757 2.085235 0.181594 15 6 0 -2.720762 -0.514747 -0.830941 16 1 0 -3.403422 0.303591 -1.013352 17 1 0 -3.073762 -1.456188 -1.227534 18 1 0 -1.319257 3.020392 0.581228 19 1 0 -2.604221 2.191851 -0.366902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5547431 0.9424381 0.8602401 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7322453471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999561 -0.028182 -0.000978 0.009078 Ang= -3.40 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) = 0.644480882039E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117877 0.000562920 -0.000151916 2 6 -0.000098186 -0.000189256 -0.000343249 3 1 -0.000013521 0.000015818 -0.000023925 4 1 -0.000084936 0.000022467 0.000055532 5 6 -0.000068915 -0.000471933 0.000365122 6 1 -0.000021287 0.000002043 -0.000024214 7 6 -0.000112798 -0.000086747 0.000805192 8 1 -0.000007120 -0.000023062 -0.000050034 9 6 -0.000178255 -0.000000597 -0.000481223 10 6 0.000239517 0.000163194 0.000006922 11 16 0.000167830 -0.000256793 -0.000638798 12 8 0.000537385 0.000504909 0.000111946 13 8 -0.000164204 -0.000096404 0.000040680 14 6 -0.000065580 -0.000175580 0.000026497 15 6 -0.000088170 0.000079289 0.000267398 16 1 0.000026942 -0.000010705 0.000029577 17 1 0.000023570 0.000003854 -0.000007611 18 1 0.000003083 -0.000011252 0.000001064 19 1 0.000022522 -0.000032164 0.000011039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805192 RMS 0.000234397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001098568 RMS 0.000224124 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03674 0.00211 0.00823 0.01046 0.01407 Eigenvalues --- 0.01708 0.01784 0.01922 0.01980 0.02082 Eigenvalues --- 0.02331 0.02811 0.04118 0.04436 0.04564 Eigenvalues --- 0.05941 0.07639 0.08142 0.08536 0.08609 Eigenvalues --- 0.09594 0.10246 0.10630 0.10795 0.10869 Eigenvalues --- 0.10988 0.14172 0.15006 0.15037 0.16102 Eigenvalues --- 0.18096 0.22195 0.26144 0.26409 0.26874 Eigenvalues --- 0.26949 0.27321 0.27976 0.28089 0.28132 Eigenvalues --- 0.37189 0.37704 0.38869 0.40033 0.47962 Eigenvalues --- 0.52410 0.61603 0.65543 0.75308 0.76674 Eigenvalues --- 0.94016 Eigenvectors required to have negative eigenvalues: R8 D6 D24 D8 D10 1 -0.73324 0.23017 -0.23009 0.20348 -0.19675 D25 D15 D13 D16 R14 1 -0.18381 0.18143 -0.17549 0.15002 0.14144 RFO step: Lambda0=1.250108233D-05 Lambda=-2.17862342D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01094110 RMS(Int)= 0.00004247 Iteration 2 RMS(Cart)= 0.00007417 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66898 0.00040 0.00000 -0.00047 -0.00047 2.66851 R2 2.06346 -0.00003 0.00000 0.00008 0.00008 2.06354 R3 2.62290 -0.00043 0.00000 0.00016 0.00016 2.62306 R4 2.05146 -0.00003 0.00000 -0.00028 -0.00028 2.05118 R5 2.62271 -0.00012 0.00000 0.00119 0.00119 2.62390 R6 2.06278 0.00001 0.00000 -0.00004 -0.00004 2.06274 R7 2.81175 0.00021 0.00000 0.00114 0.00113 2.81288 R8 3.68562 0.00071 0.00000 -0.01275 -0.01275 3.67287 R9 2.06350 -0.00004 0.00000 -0.00052 -0.00052 2.06298 R10 2.79297 0.00004 0.00000 -0.00036 -0.00036 2.79261 R11 2.81112 0.00024 0.00000 0.00070 0.00069 2.81182 R12 2.53252 -0.00016 0.00000 -0.00051 -0.00051 2.53201 R13 2.53506 -0.00018 0.00000 -0.00018 -0.00018 2.53488 R14 2.77988 -0.00052 0.00000 0.00094 0.00094 2.78082 R15 2.70162 -0.00014 0.00000 0.00026 0.00026 2.70188 R16 2.03960 -0.00001 0.00000 -0.00005 -0.00005 2.03955 R17 2.03968 -0.00003 0.00000 -0.00009 -0.00009 2.03958 R18 2.04316 -0.00003 0.00000 -0.00003 -0.00003 2.04313 R19 2.04248 -0.00001 0.00000 -0.00001 -0.00001 2.04247 A1 2.08304 -0.00007 0.00000 -0.00022 -0.00021 2.08282 A2 2.09014 0.00017 0.00000 0.00093 0.00092 2.09107 A3 2.10205 -0.00009 0.00000 -0.00070 -0.00069 2.10136 A4 2.09695 -0.00009 0.00000 0.00033 0.00033 2.09729 A5 2.06081 0.00019 0.00000 -0.00040 -0.00042 2.06039 A6 2.11424 -0.00008 0.00000 0.00037 0.00037 2.11460 A7 2.11437 0.00014 0.00000 0.00128 0.00128 2.11565 A8 2.09138 -0.00034 0.00000 -0.00382 -0.00384 2.08754 A9 1.69777 0.00027 0.00000 0.00259 0.00260 1.70036 A10 2.04516 0.00015 0.00000 0.00044 0.00044 2.04559 A11 1.66752 -0.00038 0.00000 -0.00032 -0.00033 1.66719 A12 1.58151 0.00029 0.00000 0.00542 0.00543 1.58694 A13 2.09185 0.00015 0.00000 0.00078 0.00079 2.09264 A14 2.09947 -0.00026 0.00000 -0.00126 -0.00127 2.09820 A15 2.03266 0.00011 0.00000 0.00053 0.00053 2.03319 A16 2.01322 0.00001 0.00000 -0.00082 -0.00085 2.01237 A17 2.10483 0.00016 0.00000 0.00092 0.00092 2.10575 A18 2.16509 -0.00017 0.00000 -0.00017 -0.00017 2.16491 A19 2.01018 0.00023 0.00000 0.00057 0.00055 2.01072 A20 2.11898 0.00003 0.00000 0.00085 0.00085 2.11984 A21 2.15403 -0.00026 0.00000 -0.00142 -0.00141 2.15261 A22 2.24707 -0.00016 0.00000 -0.00355 -0.00355 2.24352 A23 2.07827 0.00110 0.00000 0.00272 0.00272 2.08100 A24 2.15390 0.00001 0.00000 0.00000 0.00000 2.15390 A25 2.15872 -0.00004 0.00000 -0.00016 -0.00016 2.15855 A26 1.97049 0.00003 0.00000 0.00018 0.00018 1.97067 A27 2.15602 -0.00003 0.00000 -0.00024 -0.00024 2.15578 A28 2.15448 0.00000 0.00000 0.00007 0.00007 2.15454 A29 1.97268 0.00003 0.00000 0.00018 0.00018 1.97285 D1 -0.01963 0.00010 0.00000 0.00220 0.00220 -0.01742 D2 -3.00287 -0.00005 0.00000 0.00013 0.00013 -3.00274 D3 2.98738 0.00020 0.00000 0.00227 0.00228 2.98965 D4 0.00413 0.00006 0.00000 0.00020 0.00020 0.00434 D5 -3.04878 -0.00006 0.00000 0.00141 0.00140 -3.04738 D6 0.46833 -0.00010 0.00000 0.00113 0.00113 0.46947 D7 -0.04327 0.00005 0.00000 0.00151 0.00151 -0.04175 D8 -2.80934 0.00001 0.00000 0.00124 0.00125 -2.80809 D9 2.91487 0.00017 0.00000 0.00072 0.00072 2.91559 D10 -0.50454 -0.00002 0.00000 -0.00804 -0.00803 -0.51257 D11 1.15200 0.00042 0.00000 -0.00087 -0.00088 1.15113 D12 -0.06673 0.00002 0.00000 -0.00137 -0.00137 -0.06810 D13 2.79705 -0.00017 0.00000 -0.01013 -0.01012 2.78692 D14 -1.82960 0.00027 0.00000 -0.00296 -0.00297 -1.83257 D15 0.52065 0.00000 0.00000 0.01463 0.01462 0.53527 D16 -2.61168 0.00017 0.00000 0.02311 0.02310 -2.58858 D17 -2.88797 -0.00018 0.00000 0.00638 0.00638 -2.88159 D18 0.26289 -0.00001 0.00000 0.01486 0.01486 0.27776 D19 -1.20286 -0.00045 0.00000 0.00886 0.00886 -1.19399 D20 1.94800 -0.00028 0.00000 0.01734 0.01735 1.96535 D21 -0.90064 0.00007 0.00000 0.00298 0.00298 -0.89766 D22 -3.03740 -0.00004 0.00000 0.00122 0.00122 -3.03618 D23 1.19702 -0.00021 0.00000 0.00017 0.00017 1.19719 D24 -0.41896 0.00012 0.00000 0.00589 0.00589 -0.41307 D25 2.72003 -0.00003 0.00000 0.00356 0.00356 2.72359 D26 3.08588 0.00007 0.00000 0.00556 0.00556 3.09144 D27 -0.05831 -0.00008 0.00000 0.00323 0.00323 -0.05508 D28 -0.06013 -0.00010 0.00000 -0.01300 -0.01300 -0.07313 D29 3.08412 0.00005 0.00000 -0.01062 -0.01063 3.07349 D30 3.07184 -0.00028 0.00000 -0.02181 -0.02181 3.05003 D31 -0.06710 -0.00012 0.00000 -0.01943 -0.01943 -0.08653 D32 3.11670 -0.00010 0.00000 -0.00567 -0.00567 3.11103 D33 -0.02093 -0.00011 0.00000 -0.00662 -0.00662 -0.02755 D34 -0.01479 0.00008 0.00000 0.00359 0.00359 -0.01120 D35 3.13077 0.00007 0.00000 0.00264 0.00264 3.13341 D36 -0.00781 0.00008 0.00000 0.00035 0.00036 -0.00746 D37 -3.13536 0.00008 0.00000 -0.00044 -0.00044 -3.13580 D38 3.13096 -0.00008 0.00000 -0.00216 -0.00217 3.12880 D39 0.00342 -0.00008 0.00000 -0.00296 -0.00296 0.00046 D40 1.86394 -0.00026 0.00000 -0.01011 -0.01011 1.85384 Item Value Threshold Converged? Maximum Force 0.001099 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.041464 0.001800 NO RMS Displacement 0.010943 0.001200 NO Predicted change in Energy=-4.672761D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453311 0.405152 -0.188213 2 6 0 -1.758426 -0.790455 -0.874868 3 1 0 -0.861047 0.359665 0.728067 4 1 0 -1.392736 -1.742043 -0.502144 5 6 0 -2.365040 -0.691795 -2.119954 6 1 0 -2.435004 -1.554426 -2.785136 7 6 0 -1.766464 1.629626 -0.762077 8 1 0 -1.452902 2.554962 -0.275038 9 6 0 -3.243612 0.471761 -2.419820 10 6 0 -2.883708 1.736476 -1.723430 11 16 0 -0.258611 1.349735 -2.482726 12 8 0 -0.882236 0.146457 -3.056013 13 8 0 1.009237 1.472819 -1.833375 14 6 0 -3.517898 2.899729 -1.933199 15 6 0 -4.288840 0.342896 -3.248173 16 1 0 -4.972309 1.148834 -3.476821 17 1 0 -4.537266 -0.578917 -3.754869 18 1 0 -3.265325 3.815189 -1.420371 19 1 0 -4.340460 3.017182 -2.622031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412114 0.000000 3 H 1.091978 2.167365 0.000000 4 H 2.170868 1.085436 2.492648 0.000000 5 C 2.401284 1.388507 3.388036 2.160024 0.000000 6 H 3.398187 2.165763 4.299265 2.516659 1.091556 7 C 1.388064 2.422722 2.157107 3.402263 2.755199 8 H 2.151563 3.412471 2.485124 4.303424 3.844105 9 C 2.861762 2.487135 3.949478 3.464701 1.488512 10 C 2.485025 2.893389 3.463612 3.976762 2.514507 11 S 2.753967 3.068398 3.413555 3.842920 2.955755 12 O 2.935528 2.530396 3.790141 3.217031 1.943600 13 O 3.148114 3.701501 3.361259 4.228120 4.019133 14 C 3.678371 4.222945 4.537964 5.301913 3.776639 15 C 4.172224 3.649665 5.249813 4.502784 2.458550 16 H 4.873536 4.567280 5.933494 5.478980 3.467975 17 H 4.816659 4.007631 5.873010 4.671312 2.721076 18 H 4.053389 4.876503 4.726202 5.935703 4.648960 19 H 4.591492 4.921135 5.512882 5.986085 4.232123 6 7 8 9 10 6 H 0.000000 7 C 3.831175 0.000000 8 H 4.914487 1.091684 0.000000 9 C 2.211952 2.504143 3.485177 0.000000 10 C 3.486917 1.477786 2.194303 1.487950 0.000000 11 S 3.641742 2.304906 2.784383 3.112077 2.759933 12 O 2.318936 2.871201 3.722953 2.467116 2.882677 13 O 4.683253 2.979393 3.108308 4.408260 3.903412 14 C 4.662397 2.460124 2.670687 2.491398 1.341402 15 C 2.692757 3.768120 4.666403 1.339879 2.498260 16 H 3.771466 4.228290 4.961334 2.136369 2.789616 17 H 2.512271 4.638083 5.607471 2.135374 3.496004 18 H 5.602212 2.730681 2.486933 3.489683 2.135070 19 H 4.955498 3.465572 3.749668 2.779052 2.137713 11 12 13 14 15 11 S 0.000000 12 O 1.471544 0.000000 13 O 1.429772 2.613762 0.000000 14 C 3.650673 3.973404 4.747735 0.000000 15 C 4.224024 3.417670 5.598929 2.976727 0.000000 16 H 4.821569 4.232085 6.211665 2.750221 1.081178 17 H 4.862605 3.791282 6.218156 4.056916 1.080831 18 H 4.030806 4.670550 4.891744 1.079284 4.055276 19 H 4.411493 4.515387 5.623726 1.079302 2.747093 16 17 18 19 16 H 0.000000 17 H 1.803246 0.000000 18 H 3.775213 5.135746 0.000000 19 H 2.149563 3.775444 1.799088 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572052 -0.374272 1.729385 2 6 0 0.122020 -1.597770 1.186622 3 1 0 1.306136 -0.385391 2.537724 4 1 0 0.515803 -2.537796 1.560063 5 6 0 -0.679028 -1.554014 0.053326 6 1 0 -0.883776 -2.453731 -0.529838 7 6 0 0.204914 0.822881 1.130422 8 1 0 0.622187 1.763808 1.494173 9 6 0 -1.560017 -0.377024 -0.179530 10 6 0 -1.052305 0.913765 0.359066 11 16 0 1.398263 0.372436 -0.789372 12 8 0 0.652784 -0.838464 -1.168086 13 8 0 2.759175 0.484773 -0.365645 14 6 0 -1.677493 2.086214 0.175046 15 6 0 -2.731269 -0.515637 -0.815325 16 1 0 -3.418811 0.301332 -0.985007 17 1 0 -3.087480 -1.456966 -1.209290 18 1 0 -1.316369 3.021430 0.574812 19 1 0 -2.598818 2.193009 -0.376903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5593976 0.9421385 0.8588867 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7680254878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000649 0.000221 0.000360 Ang= -0.09 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) = 0.644080799407E-02 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012444 -0.000069804 0.000006762 2 6 0.000040007 0.000063735 0.000076247 3 1 -0.000000203 -0.000005384 -0.000004566 4 1 0.000012718 0.000004448 -0.000009213 5 6 -0.000022070 -0.000006017 -0.000048601 6 1 0.000022564 0.000005994 -0.000000505 7 6 0.000031494 -0.000021591 -0.000004403 8 1 0.000000189 0.000013430 0.000004997 9 6 -0.000033166 0.000015298 -0.000002042 10 6 -0.000004782 0.000034431 -0.000031470 11 16 0.000006811 -0.000028005 0.000088772 12 8 -0.000076763 -0.000054126 -0.000048901 13 8 0.000019418 0.000051408 -0.000015166 14 6 -0.000003665 -0.000008405 -0.000011222 15 6 0.000018039 0.000007585 -0.000006322 16 1 0.000002324 0.000000305 0.000001134 17 1 -0.000000581 -0.000001350 0.000001850 18 1 -0.000000311 0.000000189 0.000000309 19 1 0.000000424 -0.000002141 0.000002338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088772 RMS 0.000029423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121467 RMS 0.000024880 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 8 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03773 0.00194 0.00943 0.01050 0.01327 Eigenvalues --- 0.01712 0.01788 0.01902 0.01947 0.01980 Eigenvalues --- 0.02285 0.02797 0.04040 0.04435 0.04539 Eigenvalues --- 0.05936 0.07640 0.08211 0.08537 0.08608 Eigenvalues --- 0.09750 0.10224 0.10646 0.10801 0.10870 Eigenvalues --- 0.10997 0.14300 0.15039 0.15093 0.16154 Eigenvalues --- 0.18169 0.22649 0.26148 0.26412 0.26874 Eigenvalues --- 0.26949 0.27326 0.27976 0.28100 0.28133 Eigenvalues --- 0.37218 0.37836 0.38922 0.40050 0.47956 Eigenvalues --- 0.52406 0.61566 0.65592 0.75312 0.76685 Eigenvalues --- 0.93955 Eigenvectors required to have negative eigenvalues: R8 D24 D6 D8 D10 1 -0.74378 -0.22510 0.22477 0.19922 -0.19602 D25 D15 D13 D16 R14 1 -0.18372 0.17998 -0.17573 0.15135 0.14314 RFO step: Lambda0=2.892901923D-08 Lambda=-4.44320794D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084998 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66851 -0.00006 0.00000 -0.00011 -0.00011 2.66840 R2 2.06354 0.00000 0.00000 -0.00002 -0.00002 2.06351 R3 2.62306 0.00002 0.00000 -0.00006 -0.00006 2.62300 R4 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R5 2.62390 0.00006 0.00000 0.00004 0.00004 2.62394 R6 2.06274 -0.00001 0.00000 -0.00004 -0.00004 2.06270 R7 2.81288 0.00002 0.00000 0.00005 0.00005 2.81293 R8 3.67287 -0.00006 0.00000 -0.00012 -0.00012 3.67275 R9 2.06298 0.00001 0.00000 0.00005 0.00005 2.06303 R10 2.79261 0.00004 0.00000 0.00010 0.00010 2.79271 R11 2.81182 0.00000 0.00000 0.00004 0.00004 2.81186 R12 2.53201 -0.00001 0.00000 -0.00003 -0.00003 2.53198 R13 2.53488 -0.00001 0.00000 -0.00001 -0.00001 2.53487 R14 2.78082 0.00006 0.00000 -0.00012 -0.00012 2.78070 R15 2.70188 0.00001 0.00000 -0.00020 -0.00020 2.70168 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 -0.00001 -0.00001 2.03958 R18 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R19 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.08282 0.00000 0.00000 0.00000 0.00000 2.08282 A2 2.09107 -0.00001 0.00000 -0.00005 -0.00005 2.09101 A3 2.10136 0.00001 0.00000 0.00004 0.00004 2.10140 A4 2.09729 -0.00001 0.00000 -0.00002 -0.00002 2.09727 A5 2.06039 0.00001 0.00000 0.00012 0.00012 2.06051 A6 2.11460 0.00000 0.00000 -0.00011 -0.00011 2.11449 A7 2.11565 -0.00001 0.00000 -0.00009 -0.00009 2.11556 A8 2.08754 0.00001 0.00000 0.00010 0.00010 2.08764 A9 1.70036 0.00001 0.00000 -0.00006 -0.00006 1.70030 A10 2.04559 0.00000 0.00000 0.00011 0.00011 2.04570 A11 1.66719 0.00001 0.00000 -0.00025 -0.00025 1.66694 A12 1.58694 -0.00004 0.00000 -0.00012 -0.00012 1.58682 A13 2.09264 0.00000 0.00000 0.00002 0.00002 2.09267 A14 2.09820 0.00002 0.00000 0.00015 0.00015 2.09836 A15 2.03319 -0.00001 0.00000 -0.00013 -0.00013 2.03306 A16 2.01237 -0.00001 0.00000 -0.00003 -0.00003 2.01235 A17 2.10575 0.00001 0.00000 0.00003 0.00003 2.10578 A18 2.16491 0.00000 0.00000 0.00001 0.00001 2.16492 A19 2.01072 -0.00001 0.00000 -0.00002 -0.00002 2.01071 A20 2.11984 0.00002 0.00000 0.00010 0.00010 2.11993 A21 2.15261 -0.00001 0.00000 -0.00008 -0.00008 2.15253 A22 2.24352 0.00012 0.00000 0.00158 0.00158 2.24510 A23 2.08100 -0.00009 0.00000 -0.00007 -0.00007 2.08093 A24 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A25 2.15855 0.00000 0.00000 -0.00002 -0.00002 2.15853 A26 1.97067 0.00000 0.00000 0.00001 0.00001 1.97068 A27 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15577 A28 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15454 A29 1.97285 0.00000 0.00000 0.00002 0.00002 1.97287 D1 -0.01742 -0.00001 0.00000 -0.00050 -0.00050 -0.01792 D2 -3.00274 0.00000 0.00000 -0.00039 -0.00039 -3.00313 D3 2.98965 -0.00002 0.00000 -0.00056 -0.00056 2.98909 D4 0.00434 -0.00002 0.00000 -0.00045 -0.00045 0.00388 D5 -3.04738 0.00001 0.00000 0.00007 0.00007 -3.04731 D6 0.46947 0.00001 0.00000 -0.00007 -0.00007 0.46940 D7 -0.04175 -0.00001 0.00000 0.00000 0.00000 -0.04175 D8 -2.80809 -0.00001 0.00000 -0.00014 -0.00014 -2.80823 D9 2.91559 -0.00001 0.00000 0.00007 0.00007 2.91566 D10 -0.51257 0.00001 0.00000 0.00059 0.00059 -0.51198 D11 1.15113 -0.00003 0.00000 0.00043 0.00043 1.15155 D12 -0.06810 -0.00001 0.00000 0.00016 0.00016 -0.06794 D13 2.78692 0.00002 0.00000 0.00069 0.00069 2.78761 D14 -1.83257 -0.00002 0.00000 0.00053 0.00053 -1.83204 D15 0.53527 -0.00001 0.00000 -0.00021 -0.00021 0.53506 D16 -2.58858 -0.00002 0.00000 -0.00065 -0.00065 -2.58922 D17 -2.88159 0.00002 0.00000 0.00026 0.00026 -2.88133 D18 0.27776 0.00001 0.00000 -0.00018 -0.00018 0.27758 D19 -1.19399 0.00001 0.00000 -0.00007 -0.00007 -1.19407 D20 1.96535 0.00000 0.00000 -0.00051 -0.00051 1.96483 D21 -0.89766 0.00000 0.00000 -0.00045 -0.00045 -0.89811 D22 -3.03618 0.00001 0.00000 -0.00029 -0.00029 -3.03646 D23 1.19719 0.00001 0.00000 -0.00037 -0.00037 1.19682 D24 -0.41307 0.00001 0.00000 0.00046 0.00046 -0.41261 D25 2.72359 0.00000 0.00000 0.00054 0.00054 2.72413 D26 3.09144 0.00000 0.00000 0.00030 0.00030 3.09174 D27 -0.05508 0.00000 0.00000 0.00038 0.00038 -0.05470 D28 -0.07313 -0.00001 0.00000 -0.00033 -0.00033 -0.07346 D29 3.07349 -0.00001 0.00000 -0.00041 -0.00041 3.07308 D30 3.05003 0.00000 0.00000 0.00013 0.00013 3.05016 D31 -0.08653 0.00000 0.00000 0.00005 0.00005 -0.08648 D32 3.11103 0.00001 0.00000 0.00028 0.00028 3.11131 D33 -0.02755 0.00001 0.00000 0.00038 0.00038 -0.02717 D34 -0.01120 -0.00001 0.00000 -0.00020 -0.00020 -0.01140 D35 3.13341 0.00000 0.00000 -0.00010 -0.00010 3.13331 D36 -0.00746 0.00000 0.00000 -0.00004 -0.00004 -0.00750 D37 -3.13580 0.00000 0.00000 0.00002 0.00002 -3.13578 D38 3.12880 0.00000 0.00000 0.00005 0.00005 3.12885 D39 0.00046 0.00000 0.00000 0.00011 0.00011 0.00057 D40 1.85384 0.00007 0.00000 0.00203 0.00203 1.85587 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005287 0.001800 NO RMS Displacement 0.000850 0.001200 YES Predicted change in Energy=-2.076949D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453544 0.404727 -0.187742 2 6 0 -1.758475 -0.790724 -0.874630 3 1 0 -0.861424 0.359112 0.728609 4 1 0 -1.392396 -1.742303 -0.502261 5 6 0 -2.365345 -0.692045 -2.119613 6 1 0 -2.435174 -1.554648 -2.784813 7 6 0 -1.766627 1.629229 -0.761513 8 1 0 -1.453159 2.554557 -0.274339 9 6 0 -3.243754 0.471649 -2.419553 10 6 0 -2.883619 1.736352 -1.723210 11 16 0 -0.259266 1.349513 -2.482913 12 8 0 -0.882638 0.146020 -3.055863 13 8 0 1.009023 1.475617 -1.835231 14 6 0 -3.517371 2.899753 -1.933434 15 6 0 -4.288703 0.343052 -3.248278 16 1 0 -4.971871 1.149172 -3.477173 17 1 0 -4.537226 -0.578726 -3.754990 18 1 0 -3.264679 3.815251 -1.420729 19 1 0 -4.339710 3.017285 -2.622513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412056 0.000000 3 H 1.091965 2.167302 0.000000 4 H 2.170806 1.085438 2.492572 0.000000 5 C 2.401336 1.388529 3.388079 2.159977 0.000000 6 H 3.398165 2.165710 4.299221 2.516474 1.091536 7 C 1.388034 2.422609 2.157095 3.402130 2.755215 8 H 2.151573 3.412400 2.485164 4.303330 3.844157 9 C 2.861872 2.487253 3.949568 3.464840 1.488539 10 C 2.485156 2.893467 3.463739 3.976871 2.514528 11 S 2.754402 3.068358 3.414289 3.842693 2.955590 12 O 2.935810 2.530288 3.790527 3.216598 1.943537 13 O 3.150438 3.703796 3.364288 4.230677 4.020695 14 C 3.678584 4.223080 4.538215 5.302118 3.776617 15 C 4.172387 3.649891 5.249965 4.503100 2.458580 16 H 4.873723 4.567531 5.933682 5.479358 3.468000 17 H 4.816798 4.007852 5.873137 4.671629 2.721097 18 H 4.053658 4.876667 4.726542 5.935945 4.648974 19 H 4.591680 4.921260 5.513110 5.986301 4.232038 6 7 8 9 10 6 H 0.000000 7 C 3.831158 0.000000 8 H 4.914509 1.091711 0.000000 9 C 2.212034 2.504195 3.485209 0.000000 10 C 3.486944 1.477839 2.194289 1.487973 0.000000 11 S 3.641410 2.305124 2.784836 3.111564 2.759352 12 O 2.318643 2.871478 3.723362 2.466940 2.882541 13 O 4.684731 2.980050 3.108511 4.408571 3.902972 14 C 4.662369 2.460231 2.670717 2.491359 1.341394 15 C 2.692886 3.768172 4.666409 1.339866 2.498275 16 H 3.771583 4.228339 4.961308 2.136348 2.789616 17 H 2.512428 4.638124 5.607483 2.135358 3.496017 18 H 5.602198 2.730828 2.486999 3.489665 2.135070 19 H 4.955418 3.465657 3.749695 2.778952 2.137694 11 12 13 14 15 11 S 0.000000 12 O 1.471482 0.000000 13 O 1.429668 2.614604 0.000000 14 C 3.649715 3.972998 4.746162 0.000000 15 C 4.223163 3.417180 5.598688 2.976657 0.000000 16 H 4.820511 4.231505 6.210767 2.750133 1.081175 17 H 4.861814 3.790785 6.218254 4.056845 1.080832 18 H 4.029964 4.670229 4.889809 1.079285 4.055209 19 H 4.410326 4.514786 5.621876 1.079298 2.746944 16 17 18 19 16 H 0.000000 17 H 1.803256 0.000000 18 H 3.775108 5.135678 0.000000 19 H 2.149399 3.775290 1.799090 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571546 -0.376666 1.729710 2 6 0 0.121109 -1.599278 1.185441 3 1 0 1.305341 -0.389057 2.538276 4 1 0 0.514649 -2.539895 1.557653 5 6 0 -0.679941 -1.553990 0.052181 6 1 0 -0.884929 -2.453027 -0.531911 7 6 0 0.205240 0.821278 1.131888 8 1 0 0.622875 1.761643 1.496754 9 6 0 -1.560109 -0.376186 -0.179834 10 6 0 -1.051589 0.913799 0.359989 11 16 0 1.398098 0.372158 -0.788782 12 8 0 0.652342 -0.838191 -1.168470 13 8 0 2.759242 0.486258 -0.366622 14 6 0 -1.675759 2.086854 0.176433 15 6 0 -2.731095 -0.513343 -0.816404 16 1 0 -3.417910 0.304305 -0.985747 17 1 0 -3.087832 -1.454073 -1.211326 18 1 0 -1.314113 3.021526 0.577004 19 1 0 -2.596743 2.194715 -0.375870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588233 0.9422500 0.8589891 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7633532387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000455 0.000011 0.000205 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062413789E-02 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012751 0.000000464 -0.000000039 2 6 0.000001686 -0.000002054 0.000014244 3 1 0.000002481 -0.000000712 -0.000001111 4 1 0.000000882 -0.000000608 0.000000153 5 6 -0.000003815 0.000004233 -0.000013692 6 1 0.000000975 0.000000389 -0.000003735 7 6 -0.000015854 0.000005823 -0.000001495 8 1 0.000006336 0.000000266 -0.000004591 9 6 0.000003234 0.000002859 0.000005350 10 6 0.000008548 -0.000002337 -0.000008546 11 16 -0.000013853 0.000018758 0.000019834 12 8 -0.000001187 -0.000018551 -0.000006625 13 8 0.000000113 -0.000007647 -0.000000410 14 6 -0.000002190 -0.000001827 0.000003664 15 6 0.000000242 0.000000722 -0.000002402 16 1 -0.000000175 -0.000000136 -0.000000102 17 1 -0.000000280 0.000000085 0.000000252 18 1 0.000000413 0.000000212 -0.000000349 19 1 -0.000000309 0.000000061 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019834 RMS 0.000006726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060840 RMS 0.000008783 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 7 8 9 10 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03712 0.00216 0.00927 0.01021 0.01270 Eigenvalues --- 0.01719 0.01771 0.01918 0.01947 0.02019 Eigenvalues --- 0.02317 0.02778 0.04031 0.04434 0.04542 Eigenvalues --- 0.06198 0.07923 0.08234 0.08537 0.08610 Eigenvalues --- 0.09682 0.10205 0.10641 0.10798 0.10870 Eigenvalues --- 0.10994 0.14306 0.15037 0.15085 0.16159 Eigenvalues --- 0.18171 0.22512 0.26147 0.26411 0.26874 Eigenvalues --- 0.26949 0.27324 0.27976 0.28097 0.28133 Eigenvalues --- 0.37203 0.37838 0.38875 0.39993 0.47909 Eigenvalues --- 0.52391 0.61562 0.65639 0.75312 0.76688 Eigenvalues --- 0.93918 Eigenvectors required to have negative eigenvalues: R8 D6 D24 D8 D10 1 -0.74294 0.24245 -0.22683 0.21447 -0.18287 D15 D25 D13 D16 R14 1 0.18138 -0.17884 -0.17258 0.14721 0.13792 RFO step: Lambda0=4.948553969D-09 Lambda=-2.41173122D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028718 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66840 0.00000 0.00000 0.00003 0.00003 2.66843 R2 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R3 2.62300 0.00001 0.00000 0.00000 0.00000 2.62300 R4 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R5 2.62394 0.00001 0.00000 0.00000 0.00000 2.62394 R6 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R7 2.81293 0.00000 0.00000 -0.00001 -0.00001 2.81292 R8 3.67275 -0.00002 0.00000 0.00021 0.00021 3.67296 R9 2.06303 0.00000 0.00000 0.00000 0.00000 2.06304 R10 2.79271 0.00000 0.00000 -0.00001 -0.00001 2.79270 R11 2.81186 -0.00001 0.00000 -0.00002 -0.00002 2.81185 R12 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.78070 0.00001 0.00000 0.00003 0.00003 2.78073 R15 2.70168 0.00000 0.00000 0.00003 0.00003 2.70171 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.08282 0.00000 0.00000 -0.00001 -0.00001 2.08281 A2 2.09101 0.00000 0.00000 -0.00001 -0.00001 2.09101 A3 2.10140 0.00000 0.00000 0.00002 0.00002 2.10141 A4 2.09727 0.00000 0.00000 -0.00001 -0.00001 2.09726 A5 2.06051 -0.00001 0.00000 0.00000 0.00000 2.06051 A6 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A7 2.11556 0.00000 0.00000 0.00001 0.00001 2.11556 A8 2.08764 0.00000 0.00000 0.00006 0.00006 2.08770 A9 1.70030 -0.00002 0.00000 -0.00006 -0.00006 1.70024 A10 2.04570 0.00000 0.00000 -0.00002 -0.00002 2.04568 A11 1.66694 0.00001 0.00000 -0.00004 -0.00004 1.66691 A12 1.58682 0.00000 0.00000 -0.00005 -0.00005 1.58677 A13 2.09267 0.00000 0.00000 0.00001 0.00001 2.09268 A14 2.09836 0.00000 0.00000 0.00002 0.00002 2.09838 A15 2.03306 0.00000 0.00000 0.00003 0.00003 2.03310 A16 2.01235 0.00000 0.00000 0.00003 0.00003 2.01237 A17 2.10578 0.00000 0.00000 -0.00001 -0.00001 2.10577 A18 2.16492 0.00000 0.00000 -0.00002 -0.00002 2.16491 A19 2.01071 0.00000 0.00000 0.00000 0.00000 2.01071 A20 2.11993 0.00000 0.00000 -0.00001 -0.00001 2.11992 A21 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A22 2.24510 -0.00002 0.00000 -0.00027 -0.00027 2.24483 A23 2.08093 -0.00006 0.00000 -0.00015 -0.00015 2.08077 A24 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A27 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A28 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -0.01792 0.00000 0.00000 0.00004 0.00004 -0.01788 D2 -3.00313 0.00000 0.00000 0.00013 0.00013 -3.00300 D3 2.98909 0.00000 0.00000 0.00005 0.00005 2.98915 D4 0.00388 0.00000 0.00000 0.00014 0.00014 0.00403 D5 -3.04731 0.00000 0.00000 0.00009 0.00009 -3.04722 D6 0.46940 0.00000 0.00000 -0.00012 -0.00012 0.46927 D7 -0.04175 0.00000 0.00000 0.00010 0.00010 -0.04166 D8 -2.80823 0.00000 0.00000 -0.00011 -0.00011 -2.80834 D9 2.91566 -0.00001 0.00000 -0.00008 -0.00008 2.91557 D10 -0.51198 0.00000 0.00000 0.00007 0.00007 -0.51191 D11 1.15155 -0.00001 0.00000 0.00000 0.00000 1.15155 D12 -0.06794 0.00000 0.00000 0.00001 0.00001 -0.06793 D13 2.78761 0.00001 0.00000 0.00017 0.00017 2.78778 D14 -1.83204 -0.00001 0.00000 0.00009 0.00009 -1.83195 D15 0.53506 0.00000 0.00000 -0.00031 -0.00031 0.53475 D16 -2.58922 -0.00001 0.00000 -0.00041 -0.00041 -2.58964 D17 -2.88133 0.00001 0.00000 -0.00015 -0.00015 -2.88148 D18 0.27758 0.00000 0.00000 -0.00026 -0.00026 0.27732 D19 -1.19407 0.00002 0.00000 -0.00022 -0.00022 -1.19429 D20 1.96483 0.00002 0.00000 -0.00032 -0.00032 1.96451 D21 -0.89811 0.00000 0.00000 -0.00008 -0.00008 -0.89819 D22 -3.03646 0.00000 0.00000 -0.00007 -0.00007 -3.03653 D23 1.19682 0.00000 0.00000 -0.00003 -0.00003 1.19679 D24 -0.41261 0.00000 0.00000 -0.00013 -0.00013 -0.41274 D25 2.72413 0.00000 0.00000 -0.00021 -0.00021 2.72393 D26 3.09174 -0.00001 0.00000 -0.00032 -0.00032 3.09141 D27 -0.05470 0.00000 0.00000 -0.00041 -0.00041 -0.05510 D28 -0.07346 0.00000 0.00000 0.00032 0.00032 -0.07314 D29 3.07308 0.00000 0.00000 0.00040 0.00040 3.07348 D30 3.05016 0.00001 0.00000 0.00042 0.00042 3.05059 D31 -0.08648 0.00000 0.00000 0.00051 0.00051 -0.08598 D32 3.11131 0.00000 0.00000 0.00009 0.00009 3.11140 D33 -0.02717 0.00000 0.00000 0.00010 0.00010 -0.02707 D34 -0.01140 0.00000 0.00000 -0.00003 -0.00003 -0.01142 D35 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13330 D36 -0.00750 0.00000 0.00000 0.00007 0.00007 -0.00743 D37 -3.13578 0.00000 0.00000 0.00005 0.00005 -3.13573 D38 3.12885 0.00000 0.00000 -0.00002 -0.00002 3.12883 D39 0.00057 0.00000 0.00000 -0.00003 -0.00003 0.00053 D40 1.85587 0.00000 0.00000 0.00004 0.00004 1.85591 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000865 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-9.584366D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4121 -DE/DX = 0.0 ! ! R2 R(1,3) 1.092 -DE/DX = 0.0 ! ! R3 R(1,7) 1.388 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0854 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3885 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0915 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4885 -DE/DX = 0.0 ! ! R8 R(5,12) 1.9435 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0917 -DE/DX = 0.0 ! ! R10 R(7,10) 1.4778 -DE/DX = 0.0 ! ! R11 R(9,10) 1.488 -DE/DX = 0.0 ! ! R12 R(9,15) 1.3399 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4715 -DE/DX = 0.0 ! ! R15 R(11,13) 1.4297 -DE/DX = 0.0 ! ! R16 R(14,18) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,19) 1.0793 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0812 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.337 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8063 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.4012 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.1647 -DE/DX = 0.0 ! ! A5 A(1,2,5) 118.0585 -DE/DX = 0.0 ! ! A6 A(4,2,5) 121.1514 -DE/DX = 0.0 ! ! A7 A(2,5,6) 121.2125 -DE/DX = 0.0 ! ! A8 A(2,5,9) 119.6132 -DE/DX = 0.0 ! ! A9 A(2,5,12) 97.4199 -DE/DX = 0.0 ! ! A10 A(6,5,9) 117.2102 -DE/DX = 0.0 ! ! A11 A(6,5,12) 95.5089 -DE/DX = 0.0 ! ! A12 A(9,5,12) 90.9181 -DE/DX = 0.0 ! ! A13 A(1,7,8) 119.901 -DE/DX = 0.0 ! ! A14 A(1,7,10) 120.227 -DE/DX = 0.0 ! ! A15 A(8,7,10) 116.486 -DE/DX = 0.0 ! ! A16 A(5,9,10) 115.2989 -DE/DX = 0.0 ! ! A17 A(5,9,15) 120.6521 -DE/DX = 0.0 ! ! A18 A(10,9,15) 124.041 -DE/DX = 0.0 ! ! A19 A(7,10,9) 115.2051 -DE/DX = 0.0 ! ! A20 A(7,10,14) 121.4631 -DE/DX = 0.0 ! ! A21 A(9,10,14) 123.3311 -DE/DX = 0.0 ! ! A22 A(12,11,13) 128.6347 -DE/DX = 0.0 ! ! A23 A(5,12,11) 119.2284 -DE/DX = -0.0001 ! ! A24 A(10,14,18) 123.4099 -DE/DX = 0.0 ! ! A25 A(10,14,19) 123.6749 -DE/DX = 0.0 ! ! A26 A(18,14,19) 112.9114 -DE/DX = 0.0 ! ! A27 A(9,15,16) 123.5166 -DE/DX = 0.0 ! ! A28 A(9,15,17) 123.4459 -DE/DX = 0.0 ! ! A29 A(16,15,17) 113.0373 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -1.0266 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -172.0666 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 171.2625 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 0.2224 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -174.5981 -DE/DX = 0.0 ! ! D6 D(2,1,7,10) 26.8945 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) -2.3922 -DE/DX = 0.0 ! ! D8 D(3,1,7,10) -160.8996 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 167.0548 -DE/DX = 0.0 ! ! D10 D(1,2,5,9) -29.3344 -DE/DX = 0.0 ! ! D11 D(1,2,5,12) 65.9792 -DE/DX = 0.0 ! ! D12 D(4,2,5,6) -3.8925 -DE/DX = 0.0 ! ! D13 D(4,2,5,9) 159.7183 -DE/DX = 0.0 ! ! D14 D(4,2,5,12) -104.9682 -DE/DX = 0.0 ! ! D15 D(2,5,9,10) 30.6567 -DE/DX = 0.0 ! ! D16 D(2,5,9,15) -148.3516 -DE/DX = 0.0 ! ! D17 D(6,5,9,10) -165.0878 -DE/DX = 0.0 ! ! D18 D(6,5,9,15) 15.9039 -DE/DX = 0.0 ! ! D19 D(12,5,9,10) -68.415 -DE/DX = 0.0 ! ! D20 D(12,5,9,15) 112.5767 -DE/DX = 0.0 ! ! D21 D(2,5,12,11) -51.4579 -DE/DX = 0.0 ! ! D22 D(6,5,12,11) -173.9766 -DE/DX = 0.0 ! ! D23 D(9,5,12,11) 68.5729 -DE/DX = 0.0 ! ! D24 D(1,7,10,9) -23.6411 -DE/DX = 0.0 ! ! D25 D(1,7,10,14) 156.0814 -DE/DX = 0.0 ! ! D26 D(8,7,10,9) 177.1435 -DE/DX = 0.0 ! ! D27 D(8,7,10,14) -3.134 -DE/DX = 0.0 ! ! D28 D(5,9,10,7) -4.2089 -DE/DX = 0.0 ! ! D29 D(5,9,10,14) 176.0744 -DE/DX = 0.0 ! ! D30 D(15,9,10,7) 174.7615 -DE/DX = 0.0 ! ! D31 D(15,9,10,14) -4.9552 -DE/DX = 0.0 ! ! D32 D(5,9,15,16) 178.265 -DE/DX = 0.0 ! ! D33 D(5,9,15,17) -1.5566 -DE/DX = 0.0 ! ! D34 D(10,9,15,16) -0.653 -DE/DX = 0.0 ! ! D35 D(10,9,15,17) 179.5254 -DE/DX = 0.0 ! ! D36 D(7,10,14,18) -0.4298 -DE/DX = 0.0 ! ! D37 D(7,10,14,19) -179.667 -DE/DX = 0.0 ! ! D38 D(9,10,14,18) 179.2697 -DE/DX = 0.0 ! ! D39 D(9,10,14,19) 0.0325 -DE/DX = 0.0 ! ! D40 D(13,11,12,5) 106.3334 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453544 0.404727 -0.187742 2 6 0 -1.758475 -0.790724 -0.874630 3 1 0 -0.861424 0.359112 0.728609 4 1 0 -1.392396 -1.742303 -0.502261 5 6 0 -2.365345 -0.692045 -2.119613 6 1 0 -2.435174 -1.554648 -2.784813 7 6 0 -1.766627 1.629229 -0.761513 8 1 0 -1.453159 2.554557 -0.274339 9 6 0 -3.243754 0.471649 -2.419553 10 6 0 -2.883619 1.736352 -1.723210 11 16 0 -0.259266 1.349513 -2.482913 12 8 0 -0.882638 0.146020 -3.055863 13 8 0 1.009023 1.475617 -1.835231 14 6 0 -3.517371 2.899753 -1.933434 15 6 0 -4.288703 0.343052 -3.248278 16 1 0 -4.971871 1.149172 -3.477173 17 1 0 -4.537226 -0.578726 -3.754990 18 1 0 -3.264679 3.815251 -1.420729 19 1 0 -4.339710 3.017285 -2.622513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412056 0.000000 3 H 1.091965 2.167302 0.000000 4 H 2.170806 1.085438 2.492572 0.000000 5 C 2.401336 1.388529 3.388079 2.159977 0.000000 6 H 3.398165 2.165710 4.299221 2.516474 1.091536 7 C 1.388034 2.422609 2.157095 3.402130 2.755215 8 H 2.151573 3.412400 2.485164 4.303330 3.844157 9 C 2.861872 2.487253 3.949568 3.464840 1.488539 10 C 2.485156 2.893467 3.463739 3.976871 2.514528 11 S 2.754402 3.068358 3.414289 3.842693 2.955590 12 O 2.935810 2.530288 3.790527 3.216598 1.943537 13 O 3.150438 3.703796 3.364288 4.230677 4.020695 14 C 3.678584 4.223080 4.538215 5.302118 3.776617 15 C 4.172387 3.649891 5.249965 4.503100 2.458580 16 H 4.873723 4.567531 5.933682 5.479358 3.468000 17 H 4.816798 4.007852 5.873137 4.671629 2.721097 18 H 4.053658 4.876667 4.726542 5.935945 4.648974 19 H 4.591680 4.921260 5.513110 5.986301 4.232038 6 7 8 9 10 6 H 0.000000 7 C 3.831158 0.000000 8 H 4.914509 1.091711 0.000000 9 C 2.212034 2.504195 3.485209 0.000000 10 C 3.486944 1.477839 2.194289 1.487973 0.000000 11 S 3.641410 2.305124 2.784836 3.111564 2.759352 12 O 2.318643 2.871478 3.723362 2.466940 2.882541 13 O 4.684731 2.980050 3.108511 4.408571 3.902972 14 C 4.662369 2.460231 2.670717 2.491359 1.341394 15 C 2.692886 3.768172 4.666409 1.339866 2.498275 16 H 3.771583 4.228339 4.961308 2.136348 2.789616 17 H 2.512428 4.638124 5.607483 2.135358 3.496017 18 H 5.602198 2.730828 2.486999 3.489665 2.135070 19 H 4.955418 3.465657 3.749695 2.778952 2.137694 11 12 13 14 15 11 S 0.000000 12 O 1.471482 0.000000 13 O 1.429668 2.614604 0.000000 14 C 3.649715 3.972998 4.746162 0.000000 15 C 4.223163 3.417180 5.598688 2.976657 0.000000 16 H 4.820511 4.231505 6.210767 2.750133 1.081175 17 H 4.861814 3.790785 6.218254 4.056845 1.080832 18 H 4.029964 4.670229 4.889809 1.079285 4.055209 19 H 4.410326 4.514786 5.621876 1.079298 2.746944 16 17 18 19 16 H 0.000000 17 H 1.803256 0.000000 18 H 3.775108 5.135678 0.000000 19 H 2.149399 3.775290 1.799090 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571546 -0.376666 1.729710 2 6 0 0.121109 -1.599278 1.185441 3 1 0 1.305341 -0.389057 2.538276 4 1 0 0.514649 -2.539895 1.557653 5 6 0 -0.679941 -1.553990 0.052181 6 1 0 -0.884929 -2.453027 -0.531911 7 6 0 0.205240 0.821278 1.131888 8 1 0 0.622875 1.761643 1.496754 9 6 0 -1.560109 -0.376186 -0.179834 10 6 0 -1.051589 0.913799 0.359989 11 16 0 1.398098 0.372158 -0.788782 12 8 0 0.652342 -0.838191 -1.168470 13 8 0 2.759242 0.486258 -0.366622 14 6 0 -1.675759 2.086854 0.176433 15 6 0 -2.731095 -0.513343 -0.816404 16 1 0 -3.417910 0.304305 -0.985747 17 1 0 -3.087832 -1.454073 -1.211326 18 1 0 -1.314113 3.021526 0.577004 19 1 0 -2.596743 2.194715 -0.375870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588233 0.9422500 0.8589891 ********************************************************************** 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 -- -1.17072 -1.10937 -1.07010 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49411 Alpha occ. eigenvalues -- -0.47359 -0.45718 -0.44429 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40588 -0.37554 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03285 -0.01502 0.01496 0.02437 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09709 0.13078 0.13466 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16934 0.18463 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21114 0.21598 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23369 0.26999 0.28012 Alpha virt. eigenvalues -- 0.28580 0.29142 0.32247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996827 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.353811 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.853451 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.827418 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877075 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854873 7 C 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 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.349726 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828592 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.008099 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.900538 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.810172 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624117 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.628644 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400812 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.327595 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839666 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841809 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838672 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838103 Mulliken charges: 1 1 C 0.003173 2 C -0.353811 3 H 0.146549 4 H 0.172582 5 C 0.122925 6 H 0.145127 7 C -0.349726 8 H 0.171408 9 C -0.008099 10 C 0.099462 11 S 1.189828 12 O -0.624117 13 O -0.628644 14 C -0.400812 15 C -0.327595 16 H 0.160334 17 H 0.158191 18 H 0.161328 19 H 0.161897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149722 2 C -0.181229 5 C 0.268052 7 C -0.178318 9 C -0.008099 10 C 0.099462 11 S 1.189828 12 O -0.624117 13 O -0.628644 14 C -0.077587 15 C -0.009070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4723 Y= 0.3386 Z= 0.0812 Tot= 2.4967 N-N= 3.477633532387D+02 E-N=-6.237543995692D+02 KE=-3.449017369603D+01 1|1| IMPERIAL COLLEGE-CHWS-132|FTS|RPM6|ZDO|C8H8O2S1|ST3515|24-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.4535435233,0.4047274748,-0. 1877421118|C,-1.7584750761,-0.7907238456,-0.8746298783|H,-0.8614235196 ,0.3591117004,0.7286094573|H,-1.3923957966,-1.7423027071,-0.5022613755 |C,-2.3653449606,-0.6920445266,-2.1196132438|H,-2.4351737166,-1.554647 6197,-2.7848131147|C,-1.7666266728,1.6292294074,-0.7615131514|H,-1.453 1593779,2.5545572115,-0.2743389212|C,-3.2437538415,0.4716490437,-2.419 5532877|C,-2.8836189478,1.7363519177,-1.7232102594|S,-0.2592659904,1.3 495132359,-2.482913288|O,-0.8826383416,0.1460203153,-3.0558634088|O,1. 0090229836,1.4756173367,-1.8352314873|C,-3.5173711429,2.8997534277,-1. 9334340293|C,-4.2887030163,0.3430523356,-3.248277786|H,-4.9718706123,1 .1491722597,-3.4771729421|H,-4.5372264838,-0.5787262941,-3.7549903025| H,-3.2646793875,3.8152514754,-1.4207294924|H,-4.3397096961,3.017284831 2,-2.6225132671||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD= 8.512e-009|RMSF=6.726e-006|Dipole=-0.9695293,0.1011049,-0.1209818|PG=C 01 [X(C8H8O2S1)]||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:02:11 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Endo TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4535435233,0.4047274748,-0.1877421118 C,0,-1.7584750761,-0.7907238456,-0.8746298783 H,0,-0.8614235196,0.3591117004,0.7286094573 H,0,-1.3923957966,-1.7423027071,-0.5022613755 C,0,-2.3653449606,-0.6920445266,-2.1196132438 H,0,-2.4351737166,-1.5546476197,-2.7848131147 C,0,-1.7666266728,1.6292294074,-0.7615131514 H,0,-1.4531593779,2.5545572115,-0.2743389212 C,0,-3.2437538415,0.4716490437,-2.4195532877 C,0,-2.8836189478,1.7363519177,-1.7232102594 S,0,-0.2592659904,1.3495132359,-2.482913288 O,0,-0.8826383416,0.1460203153,-3.0558634088 O,0,1.0090229836,1.4756173367,-1.8352314873 C,0,-3.5173711429,2.8997534277,-1.9334340293 C,0,-4.2887030163,0.3430523356,-3.248277786 H,0,-4.9718706123,1.1491722597,-3.4771729421 H,0,-4.5372264838,-0.5787262941,-3.7549903025 H,0,-3.2646793875,3.8152514754,-1.4207294924 H,0,-4.3397096961,3.0172848312,-2.6225132671 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4121 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.092 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.388 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0854 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3885 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0915 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4885 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.9435 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0917 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.4778 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.488 calculate D2E/DX2 analytically ! ! R12 R(9,15) 1.3399 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4715 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.4297 calculate D2E/DX2 analytically ! ! R16 R(14,18) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(14,19) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0812 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.337 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8063 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 120.4012 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.1647 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 118.0585 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 121.1514 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 121.2125 calculate D2E/DX2 analytically ! ! A8 A(2,5,9) 119.6132 calculate D2E/DX2 analytically ! ! A9 A(2,5,12) 97.4199 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 117.2102 calculate D2E/DX2 analytically ! ! A11 A(6,5,12) 95.5089 calculate D2E/DX2 analytically ! ! A12 A(9,5,12) 90.9181 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 119.901 calculate D2E/DX2 analytically ! ! A14 A(1,7,10) 120.227 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 116.486 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 115.2989 calculate D2E/DX2 analytically ! ! A17 A(5,9,15) 120.6521 calculate D2E/DX2 analytically ! ! A18 A(10,9,15) 124.041 calculate D2E/DX2 analytically ! ! A19 A(7,10,9) 115.2051 calculate D2E/DX2 analytically ! ! A20 A(7,10,14) 121.4631 calculate D2E/DX2 analytically ! ! A21 A(9,10,14) 123.3311 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 128.6347 calculate D2E/DX2 analytically ! ! A23 A(5,12,11) 119.2284 calculate D2E/DX2 analytically ! ! A24 A(10,14,18) 123.4099 calculate D2E/DX2 analytically ! ! A25 A(10,14,19) 123.6749 calculate D2E/DX2 analytically ! ! A26 A(18,14,19) 112.9114 calculate D2E/DX2 analytically ! ! A27 A(9,15,16) 123.5166 calculate D2E/DX2 analytically ! ! A28 A(9,15,17) 123.4459 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 113.0373 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -1.0266 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -172.0666 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) 171.2625 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 0.2224 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -174.5981 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,10) 26.8945 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) -2.3922 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,10) -160.8996 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) 167.0548 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,9) -29.3344 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,12) 65.9792 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,6) -3.8925 calculate D2E/DX2 analytically ! ! D13 D(4,2,5,9) 159.7183 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,12) -104.9682 calculate D2E/DX2 analytically ! ! D15 D(2,5,9,10) 30.6567 calculate D2E/DX2 analytically ! ! D16 D(2,5,9,15) -148.3516 calculate D2E/DX2 analytically ! ! D17 D(6,5,9,10) -165.0878 calculate D2E/DX2 analytically ! ! D18 D(6,5,9,15) 15.9039 calculate D2E/DX2 analytically ! ! D19 D(12,5,9,10) -68.415 calculate D2E/DX2 analytically ! ! D20 D(12,5,9,15) 112.5767 calculate D2E/DX2 analytically ! ! D21 D(2,5,12,11) -51.4579 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,11) -173.9766 calculate D2E/DX2 analytically ! ! D23 D(9,5,12,11) 68.5729 calculate D2E/DX2 analytically ! ! D24 D(1,7,10,9) -23.6411 calculate D2E/DX2 analytically ! ! D25 D(1,7,10,14) 156.0814 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,9) 177.1435 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,14) -3.134 calculate D2E/DX2 analytically ! ! D28 D(5,9,10,7) -4.2089 calculate D2E/DX2 analytically ! ! D29 D(5,9,10,14) 176.0744 calculate D2E/DX2 analytically ! ! D30 D(15,9,10,7) 174.7615 calculate D2E/DX2 analytically ! ! D31 D(15,9,10,14) -4.9552 calculate D2E/DX2 analytically ! ! D32 D(5,9,15,16) 178.265 calculate D2E/DX2 analytically ! ! D33 D(5,9,15,17) -1.5566 calculate D2E/DX2 analytically ! ! D34 D(10,9,15,16) -0.653 calculate D2E/DX2 analytically ! ! D35 D(10,9,15,17) 179.5254 calculate D2E/DX2 analytically ! ! D36 D(7,10,14,18) -0.4298 calculate D2E/DX2 analytically ! ! D37 D(7,10,14,19) -179.667 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,18) 179.2697 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,19) 0.0325 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,5) 106.3334 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 -1.453544 0.404727 -0.187742 2 6 0 -1.758475 -0.790724 -0.874630 3 1 0 -0.861424 0.359112 0.728609 4 1 0 -1.392396 -1.742303 -0.502261 5 6 0 -2.365345 -0.692045 -2.119613 6 1 0 -2.435174 -1.554648 -2.784813 7 6 0 -1.766627 1.629229 -0.761513 8 1 0 -1.453159 2.554557 -0.274339 9 6 0 -3.243754 0.471649 -2.419553 10 6 0 -2.883619 1.736352 -1.723210 11 16 0 -0.259266 1.349513 -2.482913 12 8 0 -0.882638 0.146020 -3.055863 13 8 0 1.009023 1.475617 -1.835231 14 6 0 -3.517371 2.899753 -1.933434 15 6 0 -4.288703 0.343052 -3.248278 16 1 0 -4.971871 1.149172 -3.477173 17 1 0 -4.537226 -0.578726 -3.754990 18 1 0 -3.264679 3.815251 -1.420729 19 1 0 -4.339710 3.017285 -2.622513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412056 0.000000 3 H 1.091965 2.167302 0.000000 4 H 2.170806 1.085438 2.492572 0.000000 5 C 2.401336 1.388529 3.388079 2.159977 0.000000 6 H 3.398165 2.165710 4.299221 2.516474 1.091536 7 C 1.388034 2.422609 2.157095 3.402130 2.755215 8 H 2.151573 3.412400 2.485164 4.303330 3.844157 9 C 2.861872 2.487253 3.949568 3.464840 1.488539 10 C 2.485156 2.893467 3.463739 3.976871 2.514528 11 S 2.754402 3.068358 3.414289 3.842693 2.955590 12 O 2.935810 2.530288 3.790527 3.216598 1.943537 13 O 3.150438 3.703796 3.364288 4.230677 4.020695 14 C 3.678584 4.223080 4.538215 5.302118 3.776617 15 C 4.172387 3.649891 5.249965 4.503100 2.458580 16 H 4.873723 4.567531 5.933682 5.479358 3.468000 17 H 4.816798 4.007852 5.873137 4.671629 2.721097 18 H 4.053658 4.876667 4.726542 5.935945 4.648974 19 H 4.591680 4.921260 5.513110 5.986301 4.232038 6 7 8 9 10 6 H 0.000000 7 C 3.831158 0.000000 8 H 4.914509 1.091711 0.000000 9 C 2.212034 2.504195 3.485209 0.000000 10 C 3.486944 1.477839 2.194289 1.487973 0.000000 11 S 3.641410 2.305124 2.784836 3.111564 2.759352 12 O 2.318643 2.871478 3.723362 2.466940 2.882541 13 O 4.684731 2.980050 3.108511 4.408571 3.902972 14 C 4.662369 2.460231 2.670717 2.491359 1.341394 15 C 2.692886 3.768172 4.666409 1.339866 2.498275 16 H 3.771583 4.228339 4.961308 2.136348 2.789616 17 H 2.512428 4.638124 5.607483 2.135358 3.496017 18 H 5.602198 2.730828 2.486999 3.489665 2.135070 19 H 4.955418 3.465657 3.749695 2.778952 2.137694 11 12 13 14 15 11 S 0.000000 12 O 1.471482 0.000000 13 O 1.429668 2.614604 0.000000 14 C 3.649715 3.972998 4.746162 0.000000 15 C 4.223163 3.417180 5.598688 2.976657 0.000000 16 H 4.820511 4.231505 6.210767 2.750133 1.081175 17 H 4.861814 3.790785 6.218254 4.056845 1.080832 18 H 4.029964 4.670229 4.889809 1.079285 4.055209 19 H 4.410326 4.514786 5.621876 1.079298 2.746944 16 17 18 19 16 H 0.000000 17 H 1.803256 0.000000 18 H 3.775108 5.135678 0.000000 19 H 2.149399 3.775290 1.799090 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571546 -0.376666 1.729710 2 6 0 0.121109 -1.599278 1.185441 3 1 0 1.305341 -0.389057 2.538276 4 1 0 0.514649 -2.539895 1.557653 5 6 0 -0.679941 -1.553990 0.052181 6 1 0 -0.884929 -2.453027 -0.531911 7 6 0 0.205240 0.821278 1.131888 8 1 0 0.622875 1.761643 1.496754 9 6 0 -1.560109 -0.376186 -0.179834 10 6 0 -1.051589 0.913799 0.359989 11 16 0 1.398098 0.372158 -0.788782 12 8 0 0.652342 -0.838191 -1.168470 13 8 0 2.759242 0.486258 -0.366622 14 6 0 -1.675759 2.086854 0.176433 15 6 0 -2.731095 -0.513343 -0.816404 16 1 0 -3.417910 0.304305 -0.985747 17 1 0 -3.087832 -1.454073 -1.211326 18 1 0 -1.314113 3.021526 0.577004 19 1 0 -2.596743 2.194715 -0.375870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588233 0.9422500 0.8589891 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7633532387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nReactants Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.644062414051E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.39D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.77D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17072 -1.10937 -1.07010 -1.01843 -0.99498 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52118 -0.51494 -0.49411 Alpha occ. eigenvalues -- -0.47359 -0.45718 -0.44429 -0.43759 -0.42663 Alpha occ. eigenvalues -- -0.40588 -0.37554 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03285 -0.01502 0.01496 0.02437 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09709 0.13078 0.13466 0.14825 Alpha virt. eigenvalues -- 0.16325 0.16934 0.18463 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20905 0.21114 0.21598 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23369 0.26999 0.28012 Alpha virt. eigenvalues -- 0.28580 0.29142 0.32247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996827 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.353811 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.853451 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.827418 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877075 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854873 7 C 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 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.349726 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828592 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.008099 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.900538 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.810172 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624117 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.628644 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400812 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.327595 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839666 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841809 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838672 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838103 Mulliken charges: 1 1 C 0.003173 2 C -0.353811 3 H 0.146549 4 H 0.172582 5 C 0.122925 6 H 0.145127 7 C -0.349726 8 H 0.171408 9 C -0.008099 10 C 0.099462 11 S 1.189828 12 O -0.624117 13 O -0.628644 14 C -0.400812 15 C -0.327595 16 H 0.160334 17 H 0.158191 18 H 0.161328 19 H 0.161897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149722 2 C -0.181229 5 C 0.268052 7 C -0.178318 9 C -0.008099 10 C 0.099462 11 S 1.189828 12 O -0.624117 13 O -0.628644 14 C -0.077587 15 C -0.009070 APT charges: 1 1 C 0.309624 2 C -0.744570 3 H 0.163254 4 H 0.217050 5 C 0.339168 6 H 0.145191 7 C -0.612535 8 H 0.185954 9 C -0.023520 10 C 0.219272 11 S 1.275796 12 O -0.566543 13 O -0.762024 14 C -0.519361 15 C -0.397949 16 H 0.166719 17 H 0.215826 18 H 0.218236 19 H 0.170386 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472878 2 C -0.527520 5 C 0.484358 7 C -0.426581 9 C -0.023520 10 C 0.219272 11 S 1.275796 12 O -0.566543 13 O -0.762024 14 C -0.130738 15 C -0.015404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4723 Y= 0.3386 Z= 0.0812 Tot= 2.4967 N-N= 3.477633532387D+02 E-N=-6.237543995594D+02 KE=-3.449017369697D+01 Exact polarizability: 120.742 11.413 119.325 18.427 3.485 76.846 Approx polarizability: 95.252 15.577 98.093 20.918 3.371 65.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.6680 -0.7862 -0.4119 -0.2737 0.5501 0.7935 Low frequencies --- 1.2872 57.4117 91.8896 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2599472 41.3814665 34.4367509 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.6680 57.4117 91.8896 Red. masses -- 9.1995 3.7857 7.4137 Frc consts -- 1.1155 0.0074 0.0369 IR Inten -- 35.5280 0.1064 6.8381 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 0.03 0.06 0.01 0.06 0.15 -0.10 2 6 -0.07 -0.05 -0.04 -0.02 0.04 0.08 0.10 0.11 -0.06 3 1 0.19 -0.05 -0.16 0.06 0.08 -0.02 0.10 0.20 -0.13 4 1 0.24 0.03 -0.12 -0.06 0.05 0.14 0.18 0.14 -0.07 5 6 -0.35 -0.17 0.37 -0.02 0.01 0.08 0.03 0.05 -0.01 6 1 -0.28 -0.10 0.24 -0.05 -0.03 0.14 0.07 0.03 0.00 7 6 -0.20 0.01 0.32 0.04 0.04 -0.03 -0.03 0.11 -0.11 8 1 -0.11 0.04 0.14 0.07 0.05 -0.09 -0.06 0.15 -0.15 9 6 -0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 -0.01 0.01 10 6 -0.01 -0.02 0.02 -0.02 0.01 0.06 -0.10 0.02 -0.01 11 16 0.09 -0.04 -0.11 -0.02 -0.05 -0.04 0.11 0.01 0.00 12 8 0.27 0.16 -0.27 0.00 -0.09 0.04 -0.06 0.16 -0.13 13 8 0.02 0.04 -0.02 -0.01 0.01 -0.08 0.09 -0.41 0.20 14 6 0.01 -0.01 -0.02 -0.14 -0.02 0.25 -0.25 -0.04 0.13 15 6 0.00 0.02 -0.02 0.16 0.07 -0.27 -0.06 -0.09 0.06 16 1 0.08 0.05 -0.14 0.22 0.09 -0.40 -0.11 -0.13 0.07 17 1 -0.04 0.02 0.03 0.21 0.08 -0.34 -0.01 -0.12 0.08 18 1 -0.01 -0.01 0.01 -0.18 -0.04 0.32 -0.32 -0.02 0.13 19 1 0.05 0.00 -0.08 -0.20 -0.03 0.35 -0.33 -0.12 0.24 4 5 6 A A A Frequencies -- 145.8082 175.8450 222.9809 Red. masses -- 6.3124 10.7360 5.6724 Frc consts -- 0.0791 0.1956 0.1662 IR Inten -- 4.2258 6.3241 16.5187 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.09 -0.20 -0.02 0.14 -0.10 0.05 0.13 2 6 0.13 -0.02 0.05 -0.14 -0.01 0.06 0.12 0.06 -0.10 3 1 0.08 0.00 0.08 -0.33 -0.04 0.25 -0.19 0.01 0.21 4 1 0.19 -0.01 0.01 -0.19 -0.02 0.09 0.21 0.07 -0.20 5 6 0.06 -0.04 0.10 0.00 0.01 -0.04 0.20 0.11 -0.16 6 1 0.06 -0.05 0.13 0.10 0.03 -0.11 0.21 0.13 -0.20 7 6 -0.01 -0.01 0.14 -0.11 -0.02 0.10 -0.19 0.08 0.29 8 1 -0.07 -0.01 0.19 -0.16 -0.02 0.15 -0.23 0.06 0.35 9 6 0.06 -0.04 0.05 -0.04 -0.02 -0.03 0.10 0.08 -0.03 10 6 0.04 -0.03 0.05 -0.06 -0.03 0.00 -0.04 0.09 0.09 11 16 -0.14 0.10 0.02 0.13 0.07 0.12 -0.04 -0.11 -0.05 12 8 -0.23 0.17 -0.06 -0.03 0.16 0.14 0.06 -0.16 -0.08 13 8 -0.09 -0.22 -0.04 0.34 -0.12 -0.55 -0.06 -0.06 -0.05 14 6 0.15 -0.01 -0.17 -0.10 -0.05 -0.01 -0.05 0.07 0.00 15 6 0.19 -0.03 -0.18 -0.05 -0.07 -0.01 0.06 0.01 0.06 16 1 0.24 -0.02 -0.33 -0.09 -0.10 0.01 -0.06 -0.06 0.22 17 1 0.26 -0.03 -0.25 0.00 -0.08 -0.02 0.14 0.01 -0.01 18 1 0.16 0.01 -0.23 -0.16 -0.04 0.02 -0.18 0.07 0.11 19 1 0.23 -0.01 -0.30 -0.08 -0.08 -0.06 0.06 0.05 -0.19 7 8 9 A A A Frequencies -- 261.7307 307.2774 329.2885 Red. masses -- 4.4670 12.7408 2.6946 Frc consts -- 0.1803 0.7088 0.1721 IR Inten -- 0.1897 57.5233 7.5197 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 2 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 3 1 0.37 0.01 -0.33 0.17 -0.04 -0.19 0.07 0.02 -0.10 4 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 5 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 6 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 7 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 8 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 9 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 10 6 -0.10 0.00 0.07 0.00 0.00 -0.01 -0.06 0.04 -0.01 11 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 12 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 13 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 14 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 15 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 16 1 0.02 0.15 -0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 17 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 0.22 -0.37 0.03 18 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 0.37 0.05 0.18 19 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 10 11 12 A A A Frequencies -- 340.1251 402.0463 429.1192 Red. masses -- 11.7504 2.5724 3.0368 Frc consts -- 0.8009 0.2450 0.3295 IR Inten -- 81.9189 0.1838 7.8681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 2 6 0.02 0.07 -0.01 0.14 0.06 -0.03 -0.03 0.03 0.03 3 1 -0.17 0.11 0.13 -0.25 0.16 0.25 -0.12 0.02 0.12 4 1 0.04 0.10 0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 5 6 0.00 -0.08 0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 6 1 -0.02 -0.11 0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 7 6 0.13 0.06 -0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 8 1 0.12 0.09 -0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 9 6 0.16 0.00 -0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 10 6 0.15 0.03 -0.21 -0.03 -0.12 -0.08 -0.11 -0.04 0.19 11 16 -0.18 -0.09 0.37 0.01 0.01 -0.02 0.00 0.00 0.01 12 8 0.13 0.00 -0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 13 8 -0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 -0.01 14 6 -0.03 -0.03 0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 15 6 0.02 0.05 0.10 -0.10 0.09 -0.04 0.00 0.02 -0.05 16 1 0.12 0.13 0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 17 1 -0.19 0.04 0.33 -0.32 0.19 -0.06 0.22 0.11 -0.46 18 1 -0.13 -0.04 0.19 0.35 -0.13 0.16 0.27 0.08 -0.50 19 1 -0.09 -0.06 0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 13 14 15 A A A Frequencies -- 454.9107 492.4571 550.1956 Red. masses -- 2.7988 3.6320 3.5547 Frc consts -- 0.3413 0.5190 0.6340 IR Inten -- 7.3106 3.6333 2.4781 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 2 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 3 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 4 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 5 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 6 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 7 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 8 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 9 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 10 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 11 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 12 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 13 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 14 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 15 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 16 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 17 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 18 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 19 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 16 17 18 A A A Frequencies -- 599.2397 604.6293 721.5858 Red. masses -- 1.1495 1.4048 3.4747 Frc consts -- 0.2432 0.3026 1.0660 IR Inten -- 6.4926 4.0309 4.1145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 0.04 -0.03 0.04 0.00 0.00 -0.07 2 6 0.03 0.00 -0.02 0.05 -0.03 0.03 -0.03 -0.04 0.05 3 1 -0.09 0.02 0.07 0.01 0.02 0.06 0.04 0.00 -0.10 4 1 0.11 0.02 -0.07 0.03 -0.05 -0.01 -0.06 -0.04 0.08 5 6 -0.04 -0.02 0.03 -0.01 0.03 0.06 0.05 0.05 -0.01 6 1 -0.08 -0.03 0.06 -0.10 -0.02 0.16 0.25 0.17 -0.26 7 6 0.04 0.00 -0.06 -0.02 -0.06 0.00 -0.03 0.05 0.06 8 1 0.12 0.00 -0.14 -0.08 -0.06 0.08 -0.23 0.03 0.33 9 6 0.01 0.01 0.00 0.02 0.04 -0.09 -0.16 -0.05 0.26 10 6 -0.02 0.00 0.04 0.02 0.02 -0.08 0.18 0.03 -0.26 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 -0.03 0.03 15 6 0.01 0.00 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.04 16 1 -0.16 -0.08 0.30 -0.32 -0.12 0.54 -0.07 -0.03 0.03 17 1 0.18 0.06 -0.30 0.22 0.11 -0.47 0.21 0.08 -0.41 18 1 -0.30 -0.08 0.45 0.12 0.06 -0.24 -0.21 -0.10 0.39 19 1 0.32 0.08 -0.51 -0.21 -0.04 0.30 0.04 -0.01 -0.02 19 20 21 A A A Frequencies -- 783.7144 824.2751 840.9414 Red. masses -- 1.3371 5.2216 3.0403 Frc consts -- 0.4839 2.0902 1.2668 IR Inten -- 115.7152 0.1222 1.2014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 2 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 3 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.08 0.14 -0.16 4 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 5 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 6 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 7 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.05 -0.09 8 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 9 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 10 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 11 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 8 0.03 0.07 0.06 0.00 0.00 0.02 -0.01 -0.01 0.00 13 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 15 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 16 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 17 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 18 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 19 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 22 23 24 A A A Frequencies -- 863.5089 920.1928 945.9400 Red. masses -- 2.6205 1.4089 1.5572 Frc consts -- 1.1513 0.7029 0.8209 IR Inten -- 4.6643 4.4323 7.6792 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 2 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 3 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 4 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 5 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 6 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 7 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 8 1 0.05 0.01 -0.17 -0.47 -0.01 0.55 0.16 0.01 -0.05 9 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 10 6 -0.02 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 11 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 12 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 13 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 14 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 15 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 16 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 17 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 18 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 19 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 25 26 27 A A A Frequencies -- 950.0925 981.8076 988.0949 Red. masses -- 1.5577 1.6251 1.5651 Frc consts -- 0.8284 0.9230 0.9003 IR Inten -- 3.4855 13.2945 44.2488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 2 6 0.01 0.03 -0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 3 1 0.16 0.15 -0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 4 1 -0.05 0.03 0.03 0.09 0.03 0.00 0.36 0.04 -0.25 5 6 0.01 0.02 -0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 6 1 -0.14 -0.03 0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 7 6 -0.09 -0.07 -0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 8 1 -0.19 -0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 9 6 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 10 6 0.04 0.00 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 11 16 0.00 -0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 12 8 0.01 0.02 0.01 0.05 0.07 0.01 0.02 0.03 0.00 13 8 -0.02 0.00 -0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 14 6 0.12 0.04 0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 15 6 0.02 -0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 16 1 0.14 0.10 0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 17 1 -0.12 0.06 -0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 18 1 -0.42 0.31 -0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 19 1 0.07 -0.65 -0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 28 29 30 A A A Frequencies -- 1025.9991 1039.1599 1137.3163 Red. masses -- 1.3821 1.3604 1.5412 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.2022 115.8919 13.2737 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 3 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 4 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 5 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 6 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 7 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 8 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 9 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 10 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 15 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 16 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 17 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 18 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 19 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 31 32 33 A A A Frequencies -- 1146.7147 1160.5966 1182.5685 Red. masses -- 1.4845 11.2021 1.0784 Frc consts -- 1.1501 8.8903 0.8886 IR Inten -- 40.8249 201.0518 2.6828 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 2 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 3 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 4 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 5 6 -0.01 -0.07 -0.05 -0.09 0.00 0.05 -0.02 -0.01 -0.02 6 1 -0.30 0.16 -0.28 0.33 -0.07 0.00 0.15 -0.14 0.11 7 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 8 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 9 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 10 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 11 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 12 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 13 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 14 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 15 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 16 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 17 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 18 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 19 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 34 35 36 A A A Frequencies -- 1244.5088 1305.5562 1328.9155 Red. masses -- 1.3882 1.3337 1.2450 Frc consts -- 1.2668 1.3394 1.2954 IR Inten -- 0.3014 15.3428 17.5339 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 -0.05 0.00 0.02 0.01 0.03 2 6 0.00 0.02 0.01 -0.02 -0.04 -0.04 0.00 -0.04 0.01 3 1 0.01 0.05 0.00 0.02 0.43 -0.02 0.03 0.01 0.03 4 1 -0.02 0.01 -0.02 0.21 0.21 0.32 0.03 -0.01 0.03 5 6 0.01 0.03 0.02 -0.05 0.08 -0.03 -0.01 -0.02 -0.03 6 1 -0.43 0.35 -0.32 0.11 -0.07 0.12 0.10 -0.11 0.07 7 6 0.02 0.02 0.01 0.07 -0.01 0.05 0.02 0.04 0.00 8 1 0.47 -0.33 0.39 -0.11 0.12 -0.10 0.12 -0.05 0.10 9 6 0.03 -0.12 -0.02 -0.01 -0.06 -0.01 -0.04 0.07 -0.01 10 6 -0.08 -0.04 -0.05 -0.02 -0.04 -0.02 -0.07 -0.01 -0.04 11 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.03 0.02 0.01 0.00 0.01 0.00 0.03 0.00 15 6 0.00 0.04 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.02 16 1 -0.07 -0.06 -0.05 0.18 0.19 0.13 0.33 0.35 0.25 17 1 0.14 -0.05 0.05 0.32 -0.18 0.13 0.36 -0.22 0.14 18 1 -0.11 0.09 -0.05 -0.33 0.20 -0.17 0.32 -0.18 0.17 19 1 0.00 -0.10 -0.02 0.00 0.34 0.06 -0.02 -0.50 -0.10 37 38 39 A A A Frequencies -- 1344.2592 1371.2559 1435.2467 Red. masses -- 1.3858 2.4109 4.2102 Frc consts -- 1.4754 2.6710 5.1099 IR Inten -- 5.1596 31.9930 6.5308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 2 6 -0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 3 1 0.02 0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 4 1 0.15 0.15 0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 5 6 -0.04 0.07 -0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 6 1 0.12 -0.06 0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 7 6 0.06 0.00 0.04 0.03 0.06 0.01 0.19 -0.13 0.17 8 1 -0.09 0.10 -0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 9 6 0.04 -0.06 0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 10 6 -0.06 0.01 -0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 15 6 0.05 0.02 0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 16 1 -0.27 -0.31 -0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 17 1 -0.31 0.21 -0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 18 1 0.32 -0.15 0.17 -0.39 0.19 -0.20 0.01 0.00 0.01 19 1 -0.03 -0.45 -0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 40 41 42 A A A Frequencies -- 1499.9743 1604.8645 1763.8586 Red. masses -- 10.2195 8.7238 9.9427 Frc consts -- 13.5471 13.2384 18.2255 IR Inten -- 258.7244 48.8586 7.7689 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 2 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 3 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 4 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 5 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 6 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 7 6 0.11 -0.29 0.03 0.18 -0.34 0.19 0.05 -0.02 0.04 8 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 9 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.26 -0.10 -0.16 10 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 11 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 12 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 15 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 16 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.07 -0.10 0.02 17 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.07 0.09 0.05 18 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 19 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 43 44 45 A A A Frequencies -- 1768.2195 2723.4198 2729.5797 Red. masses -- 9.8052 1.0945 1.0945 Frc consts -- 18.0626 4.7830 4.8046 IR Inten -- 6.9907 37.1476 41.5606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.05 0.00 -0.05 4 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 5 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 0.01 0.00 7 6 0.03 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 8 1 -0.05 0.00 -0.03 0.01 0.02 0.01 0.06 0.14 0.05 9 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.12 -0.21 0.04 0.01 0.00 0.00 0.06 0.04 0.05 15 6 -0.44 -0.05 -0.24 -0.02 0.08 0.01 0.00 -0.01 0.00 16 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 -0.05 0.05 -0.01 17 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 0.03 0.06 0.03 18 1 -0.08 -0.09 -0.07 -0.02 -0.06 -0.02 -0.19 -0.60 -0.23 19 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 -0.60 0.12 -0.35 46 47 48 A A A Frequencies -- 2736.1646 2739.2865 2750.0900 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.5788 34.8095 135.0756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 2 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 3 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 4 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 5 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 7 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 8 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 17 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 19 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 49 50 51 A A A Frequencies -- 2769.2557 2780.3000 2790.1411 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8554 4.8043 4.8355 IR Inten -- 205.4954 217.4970 151.8493 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 3 1 -0.13 0.00 -0.15 0.01 0.00 0.01 0.03 0.00 0.03 4 1 -0.34 0.82 -0.33 0.04 -0.09 0.04 0.02 -0.06 0.02 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.12 0.08 -0.01 -0.04 -0.02 -0.01 -0.03 -0.02 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.03 -0.05 0.01 15 6 0.01 0.00 0.00 0.05 0.01 0.03 0.02 0.00 0.01 16 1 -0.06 0.08 -0.02 -0.39 0.46 -0.10 -0.17 0.20 -0.04 17 1 -0.03 -0.09 -0.04 -0.22 -0.58 -0.24 -0.10 -0.25 -0.11 18 1 0.01 0.02 0.01 -0.10 -0.26 -0.11 0.22 0.58 0.25 19 1 -0.03 0.00 -0.02 0.23 -0.03 0.14 -0.53 0.06 -0.32 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.758641915.352772101.00585 X 0.99861 -0.02362 0.04717 Y 0.02260 0.99950 0.02200 Z -0.04767 -0.02090 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04122 Rotational constants (GHZ): 1.55882 0.94225 0.85899 1 imaginary frequencies ignored. Zero-point vibrational energy 344897.5 (Joules/Mol) 82.43248 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.60 132.21 209.79 253.00 320.82 (Kelvin) 376.57 442.10 473.77 489.36 578.45 617.41 654.51 708.54 791.61 862.17 869.93 1038.20 1127.59 1185.95 1209.93 1242.40 1323.95 1360.99 1366.97 1412.60 1421.65 1476.18 1495.12 1636.34 1649.86 1669.84 1701.45 1790.57 1878.40 1912.01 1934.09 1972.93 2065.00 2158.13 2309.04 2537.80 2544.07 3918.39 3927.25 3936.73 3941.22 3956.76 3984.34 4000.23 4014.39 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.777 27.531 Vibration 1 0.596 1.975 4.544 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103208D-43 -43.986288 -101.282170 Total V=0 0.273570D+17 16.437069 37.847750 Vib (Bot) 0.156029D-57 -57.806795 -133.105065 Vib (Bot) 1 0.359794D+01 0.556054 1.280361 Vib (Bot) 2 0.223678D+01 0.349623 0.805037 Vib (Bot) 3 0.139232D+01 0.143738 0.330969 Vib (Bot) 4 0.114382D+01 0.058359 0.134377 Vib (Bot) 5 0.885974D+00 -0.052579 -0.121068 Vib (Bot) 6 0.741472D+00 -0.129905 -0.299118 Vib (Bot) 7 0.616351D+00 -0.210172 -0.483939 Vib (Bot) 8 0.567672D+00 -0.245902 -0.566211 Vib (Bot) 9 0.545888D+00 -0.262896 -0.605341 Vib (Bot) 10 0.442658D+00 -0.353932 -0.814958 Vib (Bot) 11 0.406317D+00 -0.391135 -0.900622 Vib (Bot) 12 0.375463D+00 -0.425433 -0.979596 Vib (Bot) 13 0.335969D+00 -0.473701 -1.090738 Vib (Bot) 14 0.285177D+00 -0.544886 -1.254646 Vib (Bot) 15 0.249377D+00 -0.603144 -1.388790 Vib (Bot) 16 0.245784D+00 -0.609446 -1.403301 Vib (V=0) 0.413582D+03 2.616561 6.024855 Vib (V=0) 1 0.413251D+01 0.616214 1.418886 Vib (V=0) 2 0.279198D+01 0.445913 1.026752 Vib (V=0) 3 0.197937D+01 0.296528 0.682780 Vib (V=0) 4 0.174833D+01 0.242624 0.558662 Vib (V=0) 5 0.151732D+01 0.181078 0.416949 Vib (V=0) 6 0.139430D+01 0.144358 0.332396 Vib (V=0) 7 0.129366D+01 0.111819 0.257472 Vib (V=0) 8 0.125647D+01 0.099153 0.228309 Vib (V=0) 9 0.124027D+01 0.093515 0.215326 Vib (V=0) 10 0.116779D+01 0.067365 0.155115 Vib (V=0) 11 0.114428D+01 0.058531 0.134773 Vib (V=0) 12 0.112528D+01 0.051260 0.118030 Vib (V=0) 13 0.110239D+01 0.042336 0.097481 Vib (V=0) 14 0.107561D+01 0.031654 0.072887 Vib (V=0) 15 0.105874D+01 0.024789 0.057078 Vib (V=0) 16 0.105714D+01 0.024134 0.055571 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772669D+06 5.887993 13.557606 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012750 0.000000461 -0.000000039 2 6 0.000001688 -0.000002053 0.000014245 3 1 0.000002481 -0.000000713 -0.000001111 4 1 0.000000882 -0.000000608 0.000000153 5 6 -0.000003814 0.000004234 -0.000013694 6 1 0.000000975 0.000000389 -0.000003736 7 6 -0.000015853 0.000005824 -0.000001498 8 1 0.000006335 0.000000266 -0.000004590 9 6 0.000003232 0.000002859 0.000005352 10 6 0.000008548 -0.000002338 -0.000008543 11 16 -0.000013850 0.000018758 0.000019839 12 8 -0.000001192 -0.000018552 -0.000006629 13 8 0.000000113 -0.000007647 -0.000000411 14 6 -0.000002188 -0.000001827 0.000003662 15 6 0.000000244 0.000000722 -0.000002404 16 1 -0.000000174 -0.000000136 -0.000000102 17 1 -0.000000280 0.000000085 0.000000252 18 1 0.000000414 0.000000213 -0.000000349 19 1 -0.000000309 0.000000062 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019839 RMS 0.000006726 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060841 RMS 0.000008784 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 --- -0.06430 0.00216 0.01086 0.01141 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04200 0.04422 0.04655 Eigenvalues --- 0.06073 0.07775 0.07986 0.08516 0.08589 Eigenvalues --- 0.09245 0.10117 0.10408 0.10656 0.10774 Eigenvalues --- 0.10868 0.14120 0.14726 0.14866 0.16119 Eigenvalues --- 0.18470 0.22895 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27182 0.27647 0.27936 0.28115 Eigenvalues --- 0.28710 0.36838 0.37729 0.39062 0.45017 Eigenvalues --- 0.49934 0.53986 0.61819 0.75673 0.76880 Eigenvalues --- 0.83728 Eigenvectors required to have negative eigenvalues: R8 R14 D6 D24 D8 1 -0.77727 0.21994 0.18898 -0.18259 0.16063 R1 R3 D10 R5 D15 1 -0.15884 0.15202 -0.14972 0.14625 0.14241 Angle between quadratic step and forces= 81.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031788 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66840 0.00000 0.00000 0.00003 0.00003 2.66843 R2 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R3 2.62300 0.00001 0.00000 -0.00001 -0.00001 2.62300 R4 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R5 2.62394 0.00001 0.00000 -0.00001 -0.00001 2.62393 R6 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R7 2.81293 0.00000 0.00000 -0.00002 -0.00002 2.81291 R8 3.67275 -0.00002 0.00000 0.00030 0.00030 3.67305 R9 2.06303 0.00000 0.00000 0.00000 0.00000 2.06304 R10 2.79271 0.00000 0.00000 -0.00001 -0.00001 2.79270 R11 2.81186 -0.00001 0.00000 -0.00002 -0.00002 2.81185 R12 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R13 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R14 2.78070 0.00001 0.00000 0.00003 0.00003 2.78073 R15 2.70168 0.00000 0.00000 0.00003 0.00003 2.70171 R16 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R17 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R18 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.08282 0.00000 0.00000 -0.00001 -0.00001 2.08281 A2 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A3 2.10140 0.00000 0.00000 0.00002 0.00002 2.10142 A4 2.09727 0.00000 0.00000 -0.00002 -0.00002 2.09725 A5 2.06051 -0.00001 0.00000 0.00001 0.00001 2.06052 A6 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A7 2.11556 0.00000 0.00000 0.00001 0.00001 2.11557 A8 2.08764 0.00000 0.00000 0.00006 0.00006 2.08770 A9 1.70030 -0.00002 0.00000 -0.00005 -0.00005 1.70025 A10 2.04570 0.00000 0.00000 -0.00001 -0.00001 2.04569 A11 1.66694 0.00001 0.00000 -0.00004 -0.00004 1.66690 A12 1.58682 0.00000 0.00000 -0.00010 -0.00010 1.58672 A13 2.09267 0.00000 0.00000 0.00002 0.00002 2.09269 A14 2.09836 0.00000 0.00000 0.00002 0.00002 2.09838 A15 2.03306 0.00000 0.00000 0.00003 0.00003 2.03309 A16 2.01235 0.00000 0.00000 0.00003 0.00003 2.01237 A17 2.10578 0.00000 0.00000 -0.00001 -0.00001 2.10577 A18 2.16492 0.00000 0.00000 -0.00002 -0.00002 2.16491 A19 2.01071 0.00000 0.00000 0.00001 0.00001 2.01072 A20 2.11993 0.00000 0.00000 -0.00002 -0.00002 2.11991 A21 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A22 2.24510 -0.00002 0.00000 -0.00024 -0.00024 2.24486 A23 2.08093 -0.00006 0.00000 -0.00016 -0.00016 2.08077 A24 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A27 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A28 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -0.01792 0.00000 0.00000 0.00010 0.00010 -0.01782 D2 -3.00313 0.00000 0.00000 0.00017 0.00017 -3.00296 D3 2.98909 0.00000 0.00000 0.00010 0.00010 2.98920 D4 0.00388 0.00000 0.00000 0.00018 0.00018 0.00406 D5 -3.04731 0.00000 0.00000 0.00005 0.00005 -3.04726 D6 0.46940 0.00000 0.00000 -0.00016 -0.00016 0.46924 D7 -0.04175 0.00000 0.00000 0.00005 0.00005 -0.04170 D8 -2.80823 0.00000 0.00000 -0.00016 -0.00016 -2.80839 D9 2.91566 -0.00001 0.00000 -0.00012 -0.00012 2.91553 D10 -0.51198 0.00000 0.00000 0.00009 0.00009 -0.51189 D11 1.15155 -0.00001 0.00000 -0.00004 -0.00004 1.15151 D12 -0.06794 0.00000 0.00000 -0.00005 -0.00005 -0.06798 D13 2.78761 0.00001 0.00000 0.00016 0.00016 2.78777 D14 -1.83204 -0.00001 0.00000 0.00003 0.00003 -1.83201 D15 0.53506 0.00000 0.00000 -0.00037 -0.00037 0.53469 D16 -2.58922 -0.00001 0.00000 -0.00044 -0.00044 -2.58967 D17 -2.88133 0.00001 0.00000 -0.00016 -0.00016 -2.88149 D18 0.27758 0.00000 0.00000 -0.00023 -0.00023 0.27734 D19 -1.19407 0.00002 0.00000 -0.00026 -0.00026 -1.19433 D20 1.96483 0.00002 0.00000 -0.00033 -0.00033 1.96450 D21 -0.89811 0.00000 0.00000 -0.00003 -0.00003 -0.89814 D22 -3.03646 0.00000 0.00000 -0.00002 -0.00002 -3.03648 D23 1.19682 0.00000 0.00000 0.00001 0.00001 1.19683 D24 -0.41261 0.00000 0.00000 -0.00013 -0.00013 -0.41275 D25 2.72413 0.00000 0.00000 -0.00025 -0.00025 2.72388 D26 3.09174 -0.00001 0.00000 -0.00034 -0.00034 3.09140 D27 -0.05470 0.00000 0.00000 -0.00045 -0.00045 -0.05515 D28 -0.07346 0.00000 0.00000 0.00037 0.00037 -0.07309 D29 3.07308 0.00000 0.00000 0.00049 0.00049 3.07357 D30 3.05016 0.00001 0.00000 0.00045 0.00045 3.05061 D31 -0.08648 0.00000 0.00000 0.00057 0.00057 -0.08592 D32 3.11131 0.00000 0.00000 0.00007 0.00007 3.11138 D33 -0.02717 0.00000 0.00000 0.00008 0.00008 -0.02709 D34 -0.01140 0.00000 0.00000 -0.00001 -0.00001 -0.01140 D35 3.13331 0.00000 0.00000 0.00000 0.00000 3.13331 D36 -0.00750 0.00000 0.00000 0.00010 0.00010 -0.00740 D37 -3.13578 0.00000 0.00000 0.00007 0.00007 -3.13571 D38 3.12885 0.00000 0.00000 -0.00003 -0.00003 3.12882 D39 0.00057 0.00000 0.00000 -0.00005 -0.00005 0.00051 D40 1.85587 0.00000 0.00000 0.00000 0.00000 1.85587 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000966 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-9.392799D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4121 -DE/DX = 0.0 ! ! R2 R(1,3) 1.092 -DE/DX = 0.0 ! ! R3 R(1,7) 1.388 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0854 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3885 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0915 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4885 -DE/DX = 0.0 ! ! R8 R(5,12) 1.9435 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0917 -DE/DX = 0.0 ! ! R10 R(7,10) 1.4778 -DE/DX = 0.0 ! ! R11 R(9,10) 1.488 -DE/DX = 0.0 ! ! R12 R(9,15) 1.3399 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,12) 1.4715 -DE/DX = 0.0 ! ! R15 R(11,13) 1.4297 -DE/DX = 0.0 ! ! R16 R(14,18) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,19) 1.0793 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0812 -DE/DX = 0.0 ! ! R19 R(15,17) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.337 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8063 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.4012 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.1647 -DE/DX = 0.0 ! ! A5 A(1,2,5) 118.0585 -DE/DX = 0.0 ! ! A6 A(4,2,5) 121.1514 -DE/DX = 0.0 ! ! A7 A(2,5,6) 121.2125 -DE/DX = 0.0 ! ! A8 A(2,5,9) 119.6132 -DE/DX = 0.0 ! ! A9 A(2,5,12) 97.4199 -DE/DX = 0.0 ! ! A10 A(6,5,9) 117.2102 -DE/DX = 0.0 ! ! A11 A(6,5,12) 95.5089 -DE/DX = 0.0 ! ! A12 A(9,5,12) 90.9181 -DE/DX = 0.0 ! ! A13 A(1,7,8) 119.901 -DE/DX = 0.0 ! ! A14 A(1,7,10) 120.227 -DE/DX = 0.0 ! ! A15 A(8,7,10) 116.486 -DE/DX = 0.0 ! ! A16 A(5,9,10) 115.2989 -DE/DX = 0.0 ! ! A17 A(5,9,15) 120.6521 -DE/DX = 0.0 ! ! A18 A(10,9,15) 124.041 -DE/DX = 0.0 ! ! A19 A(7,10,9) 115.2051 -DE/DX = 0.0 ! ! A20 A(7,10,14) 121.4631 -DE/DX = 0.0 ! ! A21 A(9,10,14) 123.3311 -DE/DX = 0.0 ! ! A22 A(12,11,13) 128.6347 -DE/DX = 0.0 ! ! A23 A(5,12,11) 119.2284 -DE/DX = -0.0001 ! ! A24 A(10,14,18) 123.4099 -DE/DX = 0.0 ! ! A25 A(10,14,19) 123.6749 -DE/DX = 0.0 ! ! A26 A(18,14,19) 112.9114 -DE/DX = 0.0 ! ! A27 A(9,15,16) 123.5166 -DE/DX = 0.0 ! ! A28 A(9,15,17) 123.4459 -DE/DX = 0.0 ! ! A29 A(16,15,17) 113.0373 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -1.0266 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -172.0666 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 171.2625 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 0.2224 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -174.5981 -DE/DX = 0.0 ! ! D6 D(2,1,7,10) 26.8945 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) -2.3922 -DE/DX = 0.0 ! ! D8 D(3,1,7,10) -160.8996 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 167.0548 -DE/DX = 0.0 ! ! D10 D(1,2,5,9) -29.3344 -DE/DX = 0.0 ! ! D11 D(1,2,5,12) 65.9792 -DE/DX = 0.0 ! ! D12 D(4,2,5,6) -3.8925 -DE/DX = 0.0 ! ! D13 D(4,2,5,9) 159.7183 -DE/DX = 0.0 ! ! D14 D(4,2,5,12) -104.9682 -DE/DX = 0.0 ! ! D15 D(2,5,9,10) 30.6567 -DE/DX = 0.0 ! ! D16 D(2,5,9,15) -148.3516 -DE/DX = 0.0 ! ! D17 D(6,5,9,10) -165.0878 -DE/DX = 0.0 ! ! D18 D(6,5,9,15) 15.9039 -DE/DX = 0.0 ! ! D19 D(12,5,9,10) -68.415 -DE/DX = 0.0 ! ! D20 D(12,5,9,15) 112.5767 -DE/DX = 0.0 ! ! D21 D(2,5,12,11) -51.4579 -DE/DX = 0.0 ! ! D22 D(6,5,12,11) -173.9766 -DE/DX = 0.0 ! ! D23 D(9,5,12,11) 68.5729 -DE/DX = 0.0 ! ! D24 D(1,7,10,9) -23.6411 -DE/DX = 0.0 ! ! D25 D(1,7,10,14) 156.0814 -DE/DX = 0.0 ! ! D26 D(8,7,10,9) 177.1435 -DE/DX = 0.0 ! ! D27 D(8,7,10,14) -3.134 -DE/DX = 0.0 ! ! D28 D(5,9,10,7) -4.2089 -DE/DX = 0.0 ! ! D29 D(5,9,10,14) 176.0744 -DE/DX = 0.0 ! ! D30 D(15,9,10,7) 174.7615 -DE/DX = 0.0 ! ! D31 D(15,9,10,14) -4.9552 -DE/DX = 0.0 ! ! D32 D(5,9,15,16) 178.265 -DE/DX = 0.0 ! ! D33 D(5,9,15,17) -1.5566 -DE/DX = 0.0 ! ! D34 D(10,9,15,16) -0.653 -DE/DX = 0.0 ! ! D35 D(10,9,15,17) 179.5254 -DE/DX = 0.0 ! ! D36 D(7,10,14,18) -0.4298 -DE/DX = 0.0 ! ! D37 D(7,10,14,19) -179.667 -DE/DX = 0.0 ! ! D38 D(9,10,14,18) 179.2697 -DE/DX = 0.0 ! ! D39 D(9,10,14,19) 0.0325 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 13:02:15 2018.