Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8648. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.52666 -2.0432 0.53285 C 1.02899 -1.34451 -0.53949 C 1.42961 0.07806 -0.39406 C 0.74691 0.83153 0.69104 C -0.19786 0.05151 1.517 C -0.11344 -1.31518 1.58201 H 2.85317 0.05683 -1.98579 H 0.47404 -3.12698 0.5282 H 1.3444 -1.85449 -1.45128 C 2.36536 0.608 -1.19477 C 0.97649 2.12987 0.94159 H -0.77299 0.61408 2.25327 H -0.62798 -1.87373 2.36434 H 0.48107 2.67944 1.72854 S -1.63278 0.03389 -0.44207 O -0.76442 -0.80602 -1.24213 O -2.0581 1.38356 -0.56272 H 2.70876 1.63004 -1.11711 H 1.66785 2.73571 0.37479 Add virtual bond connecting atoms O16 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3749 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4285 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0851 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.485 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0913 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.0 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3407 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4776 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3421 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3708 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0903 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0805 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.081 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0802 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.08 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.449 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4202 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5263 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4622 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3716 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5955 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3164 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 94.7732 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.8401 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 91.0535 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 95.2474 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.6573 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.559 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.7758 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.7198 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.2214 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.046 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.8937 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.2491 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.98 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.0581 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 118.5152 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.0443 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.414 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.5395 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 113.0464 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.3503 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.6584 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 112.9896 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 133.1112 calculate D2E/DX2 analytically ! ! A29 A(2,16,15) 119.9648 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 25.5502 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -167.6143 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -68.5102 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -163.6793 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 3.1562 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,16) 102.2603 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.0407 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 171.9362 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -172.0085 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.9684 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -25.5977 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 153.4146 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 166.9973 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -13.9905 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,4) 70.5769 calculate D2E/DX2 analytically ! ! D16 D(16,2,3,10) -110.4108 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,15) 62.6536 calculate D2E/DX2 analytically ! ! D18 D(3,2,16,15) -58.168 calculate D2E/DX2 analytically ! ! D19 D(9,2,16,15) -175.2438 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 2.447 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -178.8433 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -176.5297 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 2.18 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 1.482 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,18) -178.6056 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.5891 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,18) 0.3233 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 21.0222 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -174.4269 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) -157.7179 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) 6.8329 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) 179.9356 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,19) 0.439 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) -1.4212 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,19) 179.0822 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -22.6956 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) 164.5081 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) 173.485 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) 0.6887 calculate D2E/DX2 analytically ! ! D40 D(17,15,16,2) 109.6721 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 0.526657 -2.043197 0.532848 2 6 0 1.028988 -1.344511 -0.539487 3 6 0 1.429606 0.078064 -0.394063 4 6 0 0.746910 0.831533 0.691043 5 6 0 -0.197856 0.051511 1.516996 6 6 0 -0.113440 -1.315177 1.582006 7 1 0 2.853166 0.056828 -1.985785 8 1 0 0.474039 -3.126981 0.528196 9 1 0 1.344399 -1.854488 -1.451284 10 6 0 2.365358 0.608000 -1.194774 11 6 0 0.976488 2.129869 0.941589 12 1 0 -0.772993 0.614078 2.253273 13 1 0 -0.627983 -1.873727 2.364344 14 1 0 0.481072 2.679440 1.728535 15 16 0 -1.632777 0.033889 -0.442072 16 8 0 -0.764423 -0.806020 -1.242128 17 8 0 -2.058095 1.383560 -0.562716 18 1 0 2.708760 1.630038 -1.117109 19 1 0 1.667849 2.735713 0.374785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374919 0.000000 3 C 2.484800 1.485046 0.000000 4 C 2.887492 2.515738 1.487025 0.000000 5 C 2.425133 2.771849 2.510276 1.477571 0.000000 6 C 1.428450 2.409717 2.868268 2.478383 1.370835 7 H 4.020729 2.717196 2.135545 3.493120 4.645238 8 H 1.085071 2.150608 3.469291 3.971248 3.395877 9 H 2.154320 1.091299 2.204480 3.487301 3.849944 10 C 3.659829 2.455114 1.340747 2.495125 3.772723 11 C 4.217096 3.777255 2.489816 1.342071 2.455555 12 H 3.421997 3.857812 3.485275 2.190423 1.090582 13 H 2.171702 3.384946 3.956257 3.465357 2.146986 14 H 4.871863 4.651486 3.488882 2.135842 2.722444 15 S 3.150859 2.999078 3.063078 2.753742 2.428427 16 O 2.519531 2.000000 2.512883 2.950061 2.944337 17 O 4.429883 4.119829 3.727844 3.121650 3.091932 18 H 4.580020 3.464567 2.137207 2.784938 4.228318 19 H 4.915820 4.229925 2.776866 2.138703 3.462722 6 7 8 9 10 6 C 0.000000 7 H 4.838624 0.000000 8 H 2.176759 4.702870 0.000000 9 H 3.408372 2.493030 2.509005 0.000000 10 C 4.189696 1.080484 4.527228 2.678059 0.000000 11 C 3.669662 4.048325 5.296963 4.662221 2.968011 12 H 2.146540 5.606172 4.304242 4.929595 4.662436 13 H 1.090314 5.896530 2.481237 4.295309 5.271279 14 H 4.041272 5.128459 5.929198 5.604738 4.048102 15 S 2.867971 4.744182 3.920611 3.667159 4.108679 16 O 2.942576 3.792688 3.170914 2.364352 3.434709 17 O 3.957865 5.282597 5.286471 4.780321 4.535188 18 H 4.891250 1.802898 5.507289 3.757004 1.080980 19 H 4.586947 3.762139 5.984973 4.950666 2.734446 11 12 13 14 15 11 C 0.000000 12 H 2.660605 0.000000 13 H 4.541733 2.494502 0.000000 14 H 1.080162 2.472600 4.729227 0.000000 15 S 3.621590 2.888033 3.539008 4.022292 0.000000 16 O 4.052016 3.772874 3.763676 4.746001 1.448991 17 O 3.468228 3.189574 4.606823 3.657390 1.420233 18 H 2.736574 4.951187 5.960767 3.763181 4.674645 19 H 1.079951 3.740022 5.520519 1.801179 4.342953 16 17 18 19 16 O 0.000000 17 O 2.632385 0.000000 18 H 4.244173 4.805311 0.000000 19 H 4.590667 4.073068 2.128793 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 0.526659 -2.043196 0.532848 2 6 0 1.028989 -1.344510 -0.539487 3 6 0 1.429606 0.078065 -0.394063 4 6 0 0.746909 0.831534 0.691043 5 6 0 -0.197856 0.051511 1.516996 6 6 0 -0.113439 -1.315177 1.582006 7 1 0 2.853166 0.056831 -1.985785 8 1 0 0.474042 -3.126981 0.528196 9 1 0 1.344401 -1.854487 -1.451284 10 6 0 2.365357 0.608002 -1.194774 11 6 0 0.976486 2.129870 0.941589 12 1 0 -0.772994 0.614077 2.253273 13 1 0 -0.627981 -1.873728 2.364344 14 1 0 0.481070 2.679440 1.728535 15 16 0 -1.632777 0.033888 -0.442072 16 8 0 -0.764422 -0.806021 -1.242128 17 8 0 -2.058096 1.383558 -0.562716 18 1 0 2.708759 1.630041 -1.117109 19 1 0 1.667847 2.735715 0.374785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2913835 1.0794875 0.9245957 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 348.4806317561 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) = 0.798043284311E-02 A.U. after 22 cycles NFock= 21 Conv=0.27D-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 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=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.09D-04 Max=4.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.88D-05 Max=9.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.23D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.05D-06 Max=8.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.29D-07 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.33D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.38D-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 -- -1.17313 -1.10876 -1.07999 -1.01366 -0.99006 Alpha occ. eigenvalues -- -0.90022 -0.84413 -0.77000 -0.74365 -0.71707 Alpha occ. eigenvalues -- -0.63172 -0.60593 -0.59813 -0.58262 -0.54496 Alpha occ. eigenvalues -- -0.53910 -0.52556 -0.52195 -0.50913 -0.48944 Alpha occ. eigenvalues -- -0.47414 -0.45248 -0.44200 -0.43383 -0.42678 Alpha occ. eigenvalues -- -0.40131 -0.37257 -0.34769 -0.31077 Alpha virt. eigenvalues -- -0.02965 -0.01420 0.02163 0.03052 0.04409 Alpha virt. eigenvalues -- 0.08740 0.10587 0.13721 0.13926 0.15320 Alpha virt. eigenvalues -- 0.16666 0.17943 0.19166 0.19758 0.20853 Alpha virt. eigenvalues -- 0.21303 0.21415 0.21636 0.22051 0.22447 Alpha virt. eigenvalues -- 0.22747 0.22863 0.23844 0.28664 0.29608 Alpha virt. eigenvalues -- 0.30072 0.30894 0.33725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.308143 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.932363 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.000673 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.944745 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.305310 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.030919 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842712 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837228 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854680 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.331699 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.351648 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835277 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861916 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839714 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.839723 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.602364 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.599971 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840183 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.840732 Mulliken charges: 1 1 C -0.308143 2 C 0.067637 3 C -0.000673 4 C 0.055255 5 C -0.305310 6 C -0.030919 7 H 0.157288 8 H 0.162772 9 H 0.145320 10 C -0.331699 11 C -0.351648 12 H 0.164723 13 H 0.138084 14 H 0.160286 15 S 1.160277 16 O -0.602364 17 O -0.599971 18 H 0.159817 19 H 0.159268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.145371 2 C 0.212958 3 C -0.000673 4 C 0.055255 5 C -0.140587 6 C 0.107165 10 C -0.014593 11 C -0.032094 15 S 1.160277 16 O -0.602364 17 O -0.599971 APT charges: 1 1 C -0.308143 2 C 0.067637 3 C -0.000673 4 C 0.055255 5 C -0.305310 6 C -0.030919 7 H 0.157288 8 H 0.162772 9 H 0.145320 10 C -0.331699 11 C -0.351648 12 H 0.164723 13 H 0.138084 14 H 0.160286 15 S 1.160277 16 O -0.602364 17 O -0.599971 18 H 0.159817 19 H 0.159268 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.145371 2 C 0.212958 3 C -0.000673 4 C 0.055255 5 C -0.140587 6 C 0.107165 10 C -0.014593 11 C -0.032094 15 S 1.160277 16 O -0.602364 17 O -0.599971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4813 Y= -0.8730 Z= 1.4068 Tot= 1.7242 N-N= 3.484806317561D+02 E-N=-6.252986881395D+02 KE=-3.454502363233D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.538 -17.384 121.835 -23.376 5.224 71.111 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 0.000012665 -0.000010299 -0.000015031 2 6 0.009755670 -0.002930796 0.003825563 3 6 -0.000006524 -0.000004536 -0.000002107 4 6 0.000001910 0.000005769 0.000005210 5 6 0.002868561 0.000021921 0.003909211 6 6 -0.000010654 0.000024654 0.000013793 7 1 -0.000001280 0.000000370 -0.000000448 8 1 -0.000004300 0.000004060 0.000004007 9 1 -0.000003368 0.000004979 -0.000000963 10 6 0.000002078 -0.000000576 0.000004382 11 6 -0.000006248 -0.000005041 -0.000003800 12 1 0.000004338 -0.000000347 0.000002541 13 1 0.000003107 -0.000002064 -0.000003550 14 1 0.000003169 -0.000001316 0.000001834 15 16 -0.002873857 -0.000061697 -0.003906423 16 8 -0.009746642 0.002938645 -0.003823191 17 8 0.000001385 0.000016180 -0.000009658 18 1 -0.000000799 -0.000000393 -0.000000792 19 1 0.000000789 0.000000487 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.009755670 RMS 0.002230897 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014813556 RMS 0.002520693 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 --- -0.02345 0.00178 0.00750 0.01048 0.01173 Eigenvalues --- 0.01683 0.01826 0.01934 0.01985 0.02087 Eigenvalues --- 0.02355 0.02857 0.03414 0.04037 0.04436 Eigenvalues --- 0.04544 0.06439 0.07698 0.07945 0.08539 Eigenvalues --- 0.08595 0.10180 0.10483 0.10686 0.10809 Eigenvalues --- 0.10946 0.13694 0.14324 0.14888 0.15610 Eigenvalues --- 0.17881 0.18574 0.26029 0.26360 0.26850 Eigenvalues --- 0.26901 0.27254 0.27934 0.27997 0.28051 Eigenvalues --- 0.29812 0.36944 0.37489 0.39199 0.45781 Eigenvalues --- 0.50251 0.57867 0.59924 0.70869 0.75564 Eigenvalues --- 0.77075 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D37 1 0.76033 -0.22147 0.21600 -0.20555 0.18438 D11 D30 D4 D12 R18 1 0.18388 -0.18285 -0.16647 0.15041 -0.13689 RFO step: Lambda0=5.527171177D-03 Lambda=-1.68256239D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05647791 RMS(Int)= 0.00601212 Iteration 2 RMS(Cart)= 0.00841363 RMS(Int)= 0.00093841 Iteration 3 RMS(Cart)= 0.00001809 RMS(Int)= 0.00093834 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59822 0.00077 0.00000 0.03851 0.03852 2.63674 R2 2.69938 0.00069 0.00000 -0.03951 -0.03944 2.65994 R3 2.05049 0.00000 0.00000 -0.00186 -0.00186 2.04863 R4 2.80633 0.00048 0.00000 0.00848 0.00849 2.81482 R5 2.06226 0.00000 0.00000 0.00051 0.00051 2.06277 R6 3.77945 0.01481 0.00000 -0.24767 -0.24767 3.53178 R7 2.81007 0.00091 0.00000 -0.00006 -0.00013 2.80994 R8 2.53364 0.00000 0.00000 -0.00207 -0.00207 2.53158 R9 2.79220 0.00039 0.00000 0.00304 0.00297 2.79518 R10 2.53615 -0.00001 0.00000 -0.00152 -0.00152 2.53463 R11 2.59050 -0.00009 0.00000 0.03232 0.03237 2.62287 R12 2.06090 0.00000 0.00000 -0.00102 -0.00102 2.05988 R13 2.06040 0.00000 0.00000 0.00059 0.00059 2.06099 R14 2.04182 0.00000 0.00000 0.00025 0.00025 2.04207 R15 2.04276 0.00000 0.00000 0.00132 0.00132 2.04408 R16 2.04121 0.00000 0.00000 -0.00038 -0.00038 2.04083 R17 2.04081 0.00000 0.00000 -0.00093 -0.00093 2.03988 R18 2.73820 -0.00047 0.00000 0.04561 0.04561 2.78380 R19 2.68385 0.00002 0.00000 0.01201 0.01201 2.69587 A1 2.06867 0.00122 0.00000 -0.01319 -0.01537 2.05331 A2 2.11992 -0.00077 0.00000 -0.01097 -0.00993 2.10998 A3 2.08343 -0.00027 0.00000 0.02149 0.02243 2.10586 A4 2.10479 -0.00183 0.00000 -0.02768 -0.03153 2.07326 A5 2.11737 0.00056 0.00000 -0.00430 -0.00522 2.11215 A6 1.65410 0.00342 0.00000 0.03271 0.03373 1.68783 A7 2.03924 0.00091 0.00000 0.00922 0.00780 2.04705 A8 1.58918 0.00283 0.00000 0.06428 0.06512 1.65430 A9 1.66238 -0.00472 0.00000 0.00515 0.00472 1.66710 A10 2.01860 0.00074 0.00000 -0.01058 -0.01259 2.00601 A11 2.10415 -0.00034 0.00000 0.00260 0.00360 2.10775 A12 2.16030 -0.00042 0.00000 0.00804 0.00904 2.16934 A13 2.01969 0.00044 0.00000 -0.01073 -0.01284 2.00685 A14 2.15062 -0.00022 0.00000 0.00262 0.00366 2.15428 A15 2.11265 -0.00024 0.00000 0.00821 0.00926 2.12191 A16 2.10999 -0.00065 0.00000 -0.02498 -0.02946 2.08054 A17 2.02893 0.00035 0.00000 0.00159 -0.00028 2.02865 A18 2.11150 0.00041 0.00000 -0.00819 -0.00984 2.10166 A19 2.09541 0.00023 0.00000 -0.00686 -0.00898 2.08643 A20 2.06848 -0.00011 0.00000 0.01646 0.01747 2.08595 A21 2.11262 -0.00002 0.00000 -0.01118 -0.01019 2.10243 A22 2.15398 0.00000 0.00000 0.00217 0.00217 2.15616 A23 2.15617 0.00000 0.00000 -0.00278 -0.00278 2.15339 A24 1.97303 0.00000 0.00000 0.00061 0.00061 1.97364 A25 2.15287 0.00000 0.00000 -0.00125 -0.00125 2.15162 A26 2.15825 0.00000 0.00000 0.00064 0.00064 2.15889 A27 1.97204 0.00000 0.00000 0.00060 0.00060 1.97264 A28 2.32323 -0.00003 0.00000 -0.04519 -0.04519 2.27803 A29 2.09378 0.01320 0.00000 0.01841 0.01841 2.11219 D1 0.44593 0.00013 0.00000 0.13374 0.13303 0.57896 D2 -2.92542 -0.00167 0.00000 0.01661 0.01695 -2.90847 D3 -1.19573 -0.00500 0.00000 0.04252 0.04277 -1.15296 D4 -2.85674 0.00143 0.00000 0.11657 0.11602 -2.74073 D5 0.05509 -0.00037 0.00000 -0.00056 -0.00006 0.05503 D6 1.78478 -0.00370 0.00000 0.02535 0.02576 1.81053 D7 -0.01816 -0.00065 0.00000 -0.01416 -0.01404 -0.03220 D8 3.00085 0.00032 0.00000 -0.02940 -0.02948 2.97137 D9 -3.00211 -0.00187 0.00000 0.00563 0.00598 -2.99614 D10 0.01690 -0.00090 0.00000 -0.00962 -0.00947 0.00744 D11 -0.44676 -0.00018 0.00000 -0.11017 -0.10926 -0.55603 D12 2.67759 -0.00108 0.00000 -0.10658 -0.10589 2.57170 D13 2.91465 0.00157 0.00000 0.00336 0.00392 2.91858 D14 -0.24418 0.00066 0.00000 0.00694 0.00729 -0.23689 D15 1.23180 0.00535 0.00000 -0.03599 -0.03636 1.19544 D16 -1.92703 0.00444 0.00000 -0.03241 -0.03299 -1.96002 D17 1.09351 -0.00022 0.00000 0.04641 0.04654 1.14005 D18 -1.01522 0.00107 0.00000 0.06497 0.06499 -0.95023 D19 -3.05858 0.00016 0.00000 0.04810 0.04794 -3.01064 D20 0.04271 0.00094 0.00000 -0.02412 -0.02411 0.01860 D21 -3.12140 0.00006 0.00000 -0.01913 -0.01934 -3.14074 D22 -3.08102 0.00188 0.00000 -0.02776 -0.02755 -3.10857 D23 0.03805 0.00099 0.00000 -0.02277 -0.02277 0.01528 D24 0.02587 0.00048 0.00000 -0.00320 -0.00309 0.02277 D25 -3.11725 0.00048 0.00000 -0.00238 -0.00227 -3.11952 D26 -3.13442 -0.00048 0.00000 0.00049 0.00038 -3.13404 D27 0.00564 -0.00048 0.00000 0.00132 0.00121 0.00685 D28 0.36691 -0.00110 0.00000 0.14125 0.14063 0.50753 D29 -3.04432 -0.00055 0.00000 0.01308 0.01290 -3.03142 D30 -2.75270 -0.00023 0.00000 0.13645 0.13602 -2.61668 D31 0.11926 0.00031 0.00000 0.00828 0.00829 0.12755 D32 3.14047 0.00046 0.00000 -0.00104 -0.00094 3.13953 D33 0.00766 0.00046 0.00000 0.00010 0.00020 0.00787 D34 -0.02480 -0.00046 0.00000 0.00397 0.00386 -0.02094 D35 3.12557 -0.00046 0.00000 0.00511 0.00501 3.13058 D36 -0.39611 0.00098 0.00000 -0.12715 -0.12649 -0.52261 D37 2.87121 -0.00001 0.00000 -0.11349 -0.11288 2.75833 D38 3.02788 0.00043 0.00000 0.00575 0.00538 3.03327 D39 0.01202 -0.00056 0.00000 0.01942 0.01900 0.03102 D40 1.91414 0.00000 0.00000 -0.10215 -0.10215 1.81199 Item Value Threshold Converged? Maximum Force 0.014814 0.000450 NO RMS Force 0.002521 0.000300 NO Maximum Displacement 0.180217 0.001800 NO RMS Displacement 0.059025 0.001200 NO Predicted change in Energy= 2.416396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545846 -2.028910 0.551067 2 6 0 0.956652 -1.318690 -0.577512 3 6 0 1.401556 0.093394 -0.413804 4 6 0 0.723941 0.841597 0.678014 5 6 0 -0.268712 0.060720 1.447911 6 6 0 -0.100057 -1.311069 1.575174 7 1 0 2.835595 0.053838 -1.996210 8 1 0 0.569406 -3.112640 0.565802 9 1 0 1.262396 -1.837342 -1.488032 10 6 0 2.355803 0.606905 -1.201450 11 6 0 0.992389 2.122071 0.973522 12 1 0 -0.853788 0.615232 2.181668 13 1 0 -0.574756 -1.852868 2.394066 14 1 0 0.497371 2.663697 1.765935 15 16 0 -1.629483 0.017196 -0.410341 16 8 0 -0.752316 -0.873742 -1.189381 17 8 0 -1.967039 1.389277 -0.606841 18 1 0 2.724604 1.619357 -1.106779 19 1 0 1.716315 2.720399 0.441387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395301 0.000000 3 C 2.483423 1.489537 0.000000 4 C 2.878827 2.509450 1.486956 0.000000 5 C 2.415448 2.739822 2.501369 1.479145 0.000000 6 C 1.407580 2.398072 2.860663 2.473427 1.387965 7 H 4.008667 2.725245 2.135893 3.497302 4.636673 8 H 1.084086 2.162263 3.454092 3.958846 3.398643 9 H 2.169808 1.091571 2.213837 3.486891 3.816634 10 C 3.646201 2.460658 1.339652 2.500088 3.769020 11 C 4.196250 3.774363 2.491510 1.341269 2.462638 12 H 3.407246 3.825025 3.477839 2.191219 1.090044 13 H 2.164113 3.385385 3.946882 3.448418 2.156546 14 H 4.847558 4.643500 3.489308 2.134234 2.731943 15 S 3.137341 2.915584 3.031999 2.720800 2.303625 16 O 2.459430 1.868940 2.485163 2.934090 2.839436 17 O 4.397652 3.985212 3.614417 3.031860 2.978486 18 H 4.561282 3.469567 2.135236 2.791603 4.232698 19 H 4.892644 4.234321 2.780572 2.137918 3.468042 6 7 8 9 10 6 C 0.000000 7 H 4.820354 0.000000 8 H 2.170868 4.661126 0.000000 9 H 3.393593 2.511924 2.514926 0.000000 10 C 4.173669 1.080614 4.488810 2.692957 0.000000 11 C 3.652653 4.061318 5.267575 4.670022 2.980793 12 H 2.155593 5.601908 4.305059 4.894901 4.663371 13 H 1.090628 5.877120 2.497736 4.294887 5.250371 14 H 4.023938 5.141244 5.900134 5.606507 4.060731 15 S 2.836495 4.738485 3.947637 3.600513 4.105620 16 O 2.873928 3.792688 3.136922 2.253172 3.442799 17 O 3.941913 5.174846 5.298669 4.649389 4.433128 18 H 4.874318 1.803955 5.462069 3.772555 1.081681 19 H 4.564802 3.782223 5.946025 4.970081 2.752219 11 12 13 14 15 11 C 0.000000 12 H 2.671806 0.000000 13 H 4.502668 2.492887 0.000000 14 H 1.079963 2.488910 4.684374 0.000000 15 S 3.635902 2.770895 3.531895 4.032822 0.000000 16 O 4.086201 3.686639 3.719047 4.775886 1.473124 17 O 3.434057 3.100686 4.631996 3.650689 1.426591 18 H 2.753351 4.962563 5.932793 3.782023 4.691483 19 H 1.079460 3.750431 5.475101 1.800963 4.384872 16 17 18 19 16 O 0.000000 17 O 2.633659 0.000000 18 H 4.279175 4.723811 0.000000 19 H 4.655254 4.054351 2.150757 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 0.382941 -2.053285 0.582975 2 6 0 0.860444 -1.391555 -0.548824 3 6 0 1.409861 -0.015421 -0.396788 4 6 0 0.778164 0.796743 0.676705 5 6 0 -0.280488 0.104119 1.443124 6 6 0 -0.218635 -1.274713 1.589560 7 1 0 2.855783 -0.185247 -1.959641 8 1 0 0.323495 -3.135366 0.611432 9 1 0 1.136713 -1.944100 -1.448767 10 6 0 2.410020 0.413328 -1.178148 11 6 0 1.140005 2.056866 0.959835 12 1 0 -0.830369 0.711343 2.162225 13 1 0 -0.743221 -1.767789 2.408800 14 1 0 0.678216 2.645163 1.738923 15 16 0 -1.617964 0.139623 -0.432131 16 8 0 -0.802008 -0.825880 -1.188513 17 8 0 -1.847349 1.530692 -0.650010 18 1 0 2.853882 1.395905 -1.091189 19 1 0 1.913910 2.591137 0.429873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2991972 1.1092316 0.9410188 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 350.1095949743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999207 0.008837 0.006139 0.038335 Ang= 4.56 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) = 0.934235911825E-02 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004051688 -0.001768083 0.006239688 2 6 -0.002012988 0.003675029 -0.005209479 3 6 0.000987685 0.000914143 -0.000466525 4 6 0.001113783 0.000756852 0.000091169 5 6 -0.003196535 0.005168422 -0.002319987 6 6 0.001282173 -0.006918175 -0.001868239 7 1 0.000001608 -0.000003558 0.000012406 8 1 0.000390044 -0.000053568 0.000356764 9 1 0.000605495 -0.000366257 -0.000231162 10 6 -0.000187494 -0.000024650 0.000197337 11 6 0.000003648 -0.000212460 -0.000157419 12 1 0.000198747 0.000149180 0.000623514 13 1 0.000481989 0.000013568 0.000185210 14 1 0.000015641 -0.000019356 0.000008086 15 16 -0.001635659 0.002185212 0.005669056 16 8 0.006302341 -0.004517877 -0.003007887 17 8 -0.000176815 0.000970033 -0.000021784 18 1 -0.000045930 0.000021059 -0.000032169 19 1 -0.000076045 0.000030486 -0.000068578 ------------------------------------------------------------------- Cartesian Forces: Max 0.006918175 RMS 0.002346274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008415006 RMS 0.001692556 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 --- -0.05106 0.00191 0.00831 0.01064 0.01288 Eigenvalues --- 0.01691 0.01826 0.01933 0.01985 0.02087 Eigenvalues --- 0.02353 0.02853 0.03415 0.04201 0.04436 Eigenvalues --- 0.04576 0.06436 0.07723 0.07927 0.08539 Eigenvalues --- 0.08595 0.10158 0.10443 0.10684 0.10803 Eigenvalues --- 0.10912 0.13654 0.14318 0.14886 0.15584 Eigenvalues --- 0.17875 0.18537 0.26028 0.26358 0.26850 Eigenvalues --- 0.26901 0.27249 0.27934 0.27989 0.28048 Eigenvalues --- 0.29642 0.36900 0.37443 0.39194 0.45772 Eigenvalues --- 0.50250 0.57785 0.59875 0.70835 0.75564 Eigenvalues --- 0.77072 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D37 1 -0.75514 0.21509 -0.20574 0.18430 -0.18344 D30 R18 D11 D4 R2 1 0.17577 0.17403 -0.15901 0.15837 -0.13804 RFO step: Lambda0=1.286427033D-03 Lambda=-7.75730043D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02137251 RMS(Int)= 0.00040221 Iteration 2 RMS(Cart)= 0.00054919 RMS(Int)= 0.00011499 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00011499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63674 0.00552 0.00000 -0.00659 -0.00661 2.63013 R2 2.65994 -0.00293 0.00000 0.00674 0.00674 2.66669 R3 2.04863 0.00007 0.00000 0.00068 0.00068 2.04930 R4 2.81482 0.00093 0.00000 -0.00367 -0.00370 2.81112 R5 2.06277 0.00054 0.00000 0.00052 0.00052 2.06329 R6 3.53178 -0.00529 0.00000 0.11386 0.11386 3.64564 R7 2.80994 -0.00008 0.00000 0.00016 0.00016 2.81010 R8 2.53158 -0.00027 0.00000 0.00063 0.00063 2.53221 R9 2.79518 0.00111 0.00000 0.00036 0.00038 2.79556 R10 2.53463 -0.00025 0.00000 0.00024 0.00024 2.53487 R11 2.62287 0.00587 0.00000 -0.00329 -0.00326 2.61961 R12 2.05988 0.00039 0.00000 0.00077 0.00077 2.06065 R13 2.06099 -0.00008 0.00000 -0.00045 -0.00045 2.06054 R14 2.04207 -0.00001 0.00000 -0.00001 -0.00001 2.04205 R15 2.04408 0.00000 0.00000 -0.00032 -0.00032 2.04376 R16 2.04083 -0.00001 0.00000 0.00016 0.00016 2.04100 R17 2.03988 0.00000 0.00000 0.00033 0.00033 2.04022 R18 2.78380 0.00597 0.00000 -0.00574 -0.00574 2.77806 R19 2.69587 0.00098 0.00000 -0.00104 -0.00104 2.69482 A1 2.05331 -0.00095 0.00000 0.00649 0.00613 2.05943 A2 2.10998 0.00075 0.00000 0.00202 0.00211 2.11209 A3 2.10586 0.00018 0.00000 -0.00531 -0.00523 2.10063 A4 2.07326 0.00097 0.00000 0.01508 0.01452 2.08777 A5 2.11215 -0.00004 0.00000 -0.00040 -0.00052 2.11164 A6 1.68783 -0.00235 0.00000 -0.01545 -0.01526 1.67257 A7 2.04705 -0.00072 0.00000 -0.00200 -0.00214 2.04491 A8 1.65430 -0.00066 0.00000 -0.02475 -0.02459 1.62971 A9 1.66710 0.00240 0.00000 0.00242 0.00235 1.66945 A10 2.00601 -0.00017 0.00000 0.00486 0.00455 2.01056 A11 2.10775 0.00020 0.00000 -0.00124 -0.00108 2.10667 A12 2.16934 -0.00002 0.00000 -0.00363 -0.00347 2.16586 A13 2.00685 0.00002 0.00000 0.00584 0.00558 2.01244 A14 2.15428 -0.00016 0.00000 -0.00189 -0.00176 2.15253 A15 2.12191 0.00014 0.00000 -0.00396 -0.00383 2.11808 A16 2.08054 0.00007 0.00000 0.00876 0.00838 2.08892 A17 2.02865 -0.00008 0.00000 0.00058 0.00055 2.02920 A18 2.10166 -0.00018 0.00000 0.00142 0.00139 2.10305 A19 2.08643 0.00004 0.00000 0.00395 0.00368 2.09011 A20 2.08595 -0.00007 0.00000 -0.00334 -0.00324 2.08271 A21 2.10243 0.00004 0.00000 0.00094 0.00104 2.10348 A22 2.15616 0.00000 0.00000 -0.00068 -0.00068 2.15548 A23 2.15339 -0.00001 0.00000 0.00077 0.00077 2.15416 A24 1.97364 0.00001 0.00000 -0.00010 -0.00010 1.97355 A25 2.15162 -0.00001 0.00000 0.00037 0.00037 2.15199 A26 2.15889 0.00000 0.00000 -0.00014 -0.00014 2.15875 A27 1.97264 0.00001 0.00000 -0.00024 -0.00024 1.97241 A28 2.27803 0.00016 0.00000 0.00454 0.00454 2.28258 A29 2.11219 -0.00842 0.00000 -0.02055 -0.02055 2.09164 D1 0.57896 -0.00014 0.00000 -0.05249 -0.05263 0.52633 D2 -2.90847 0.00042 0.00000 -0.01103 -0.01105 -2.91952 D3 -1.15296 0.00177 0.00000 -0.01803 -0.01800 -1.17096 D4 -2.74073 -0.00028 0.00000 -0.03296 -0.03306 -2.77379 D5 0.05503 0.00028 0.00000 0.00850 0.00852 0.06355 D6 1.81053 0.00163 0.00000 0.00149 0.00157 1.81211 D7 -0.03220 0.00029 0.00000 0.00958 0.00954 -0.02266 D8 2.97137 0.00035 0.00000 0.02239 0.02235 2.99373 D9 -2.99614 0.00037 0.00000 -0.01068 -0.01068 -3.00681 D10 0.00744 0.00044 0.00000 0.00213 0.00214 0.00958 D11 -0.55603 0.00018 0.00000 0.04937 0.04951 -0.50651 D12 2.57170 0.00054 0.00000 0.04871 0.04884 2.62054 D13 2.91858 -0.00047 0.00000 0.00930 0.00933 2.92790 D14 -0.23689 -0.00011 0.00000 0.00864 0.00866 -0.22823 D15 1.19544 -0.00273 0.00000 0.02011 0.02003 1.21547 D16 -1.96002 -0.00237 0.00000 0.01945 0.01935 -1.94066 D17 1.14005 -0.00062 0.00000 -0.02735 -0.02731 1.11275 D18 -0.95023 -0.00111 0.00000 -0.03567 -0.03571 -0.98594 D19 -3.01064 -0.00063 0.00000 -0.03018 -0.03020 -3.04084 D20 0.01860 -0.00067 0.00000 -0.00555 -0.00553 0.01306 D21 -3.14074 -0.00015 0.00000 -0.00594 -0.00594 3.13650 D22 -3.10857 -0.00105 0.00000 -0.00489 -0.00486 -3.11343 D23 0.01528 -0.00053 0.00000 -0.00528 -0.00527 0.01001 D24 0.02277 -0.00021 0.00000 0.00048 0.00049 0.02327 D25 -3.11952 -0.00025 0.00000 -0.00135 -0.00134 -3.12086 D26 -3.13404 0.00019 0.00000 -0.00017 -0.00018 -3.13422 D27 0.00685 0.00015 0.00000 -0.00200 -0.00201 0.00484 D28 0.50753 0.00057 0.00000 -0.03713 -0.03718 0.47036 D29 -3.03142 0.00002 0.00000 -0.00875 -0.00877 -3.04019 D30 -2.61668 0.00006 0.00000 -0.03677 -0.03680 -2.65347 D31 0.12755 -0.00049 0.00000 -0.00839 -0.00839 0.11916 D32 3.13953 -0.00026 0.00000 -0.00016 -0.00014 3.13939 D33 0.00787 -0.00019 0.00000 0.00051 0.00053 0.00839 D34 -0.02094 0.00030 0.00000 -0.00047 -0.00048 -0.02143 D35 3.13058 0.00037 0.00000 0.00020 0.00019 3.13077 D36 -0.52261 -0.00028 0.00000 0.03726 0.03730 -0.48531 D37 2.75833 -0.00034 0.00000 0.02466 0.02467 2.78300 D38 3.03327 0.00027 0.00000 0.00776 0.00777 3.04104 D39 0.03102 0.00022 0.00000 -0.00483 -0.00486 0.02616 D40 1.81199 -0.00023 0.00000 0.03549 0.03549 1.84748 Item Value Threshold Converged? Maximum Force 0.008415 0.000450 NO RMS Force 0.001693 0.000300 NO Maximum Displacement 0.082010 0.001800 NO RMS Displacement 0.021360 0.001200 NO Predicted change in Energy= 2.671336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534316 -2.034823 0.547389 2 6 0 0.987998 -1.328195 -0.562550 3 6 0 1.412291 0.089263 -0.408672 4 6 0 0.732429 0.838867 0.680901 5 6 0 -0.253373 0.061577 1.463513 6 6 0 -0.112764 -1.313160 1.572977 7 1 0 2.839329 0.059308 -1.997489 8 1 0 0.540670 -3.119172 0.560296 9 1 0 1.305794 -1.848105 -1.468546 10 6 0 2.356075 0.611125 -1.203967 11 6 0 0.993875 2.123191 0.966372 12 1 0 -0.831766 0.619136 2.200854 13 1 0 -0.598796 -1.856698 2.383713 14 1 0 0.498359 2.667734 1.756590 15 16 0 -1.635320 0.014230 -0.415760 16 8 0 -0.761920 -0.852167 -1.220547 17 8 0 -1.994160 1.384686 -0.579075 18 1 0 2.710761 1.629259 -1.118719 19 1 0 1.711926 2.722364 0.426918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391802 0.000000 3 C 2.489303 1.487579 0.000000 4 C 2.883603 2.511502 1.487040 0.000000 5 C 2.419635 2.752708 2.506049 1.479347 0.000000 6 C 1.411149 2.402577 2.866969 2.478178 1.386238 7 H 4.021799 2.722433 2.135808 3.495784 4.641481 8 H 1.084444 2.160667 3.463044 3.964516 3.400511 9 H 2.166572 1.091847 2.210898 3.488365 3.830778 10 C 3.658838 2.458458 1.339986 2.498163 3.771827 11 C 4.204262 3.774878 2.490518 1.341393 2.460290 12 H 3.412276 3.839276 3.482267 2.192087 1.090450 13 H 2.165123 3.387875 3.953308 3.455112 2.155426 14 H 4.855667 4.646032 3.488860 2.134632 2.728195 15 S 3.135857 2.950500 3.048543 2.736591 2.333172 16 O 2.490884 1.929191 2.504521 2.950963 2.880578 17 O 4.399449 4.031534 3.648434 3.052826 2.992177 18 H 4.575841 3.467531 2.135833 2.788754 4.232215 19 H 4.902255 4.232038 2.778707 2.138102 3.466513 6 7 8 9 10 6 C 0.000000 7 H 4.831847 0.000000 8 H 2.171216 4.682823 0.000000 9 H 3.398431 2.503944 2.513408 0.000000 10 C 4.184430 1.080608 4.508152 2.687175 0.000000 11 C 3.660755 4.055833 5.277562 4.668759 2.975282 12 H 2.155217 5.605036 4.306966 4.911307 4.664247 13 H 1.090392 5.889542 2.493406 4.297375 5.262401 14 H 4.031712 5.135867 5.909416 5.607696 4.055323 15 S 2.834646 4.746196 3.937744 3.636867 4.112030 16 O 2.904771 3.795183 3.163456 2.308428 3.444328 17 O 3.930566 5.208756 5.292284 4.704444 4.462447 18 H 4.886241 1.803750 5.484157 3.766746 1.081511 19 H 4.574756 3.773679 5.959293 4.964566 2.744457 11 12 13 14 15 11 C 0.000000 12 H 2.668162 0.000000 13 H 4.514972 2.493485 0.000000 14 H 1.080050 2.482611 4.697607 0.000000 15 S 3.642893 2.803262 3.523039 4.038908 0.000000 16 O 4.088788 3.724996 3.745182 4.779263 1.470086 17 O 3.444147 3.108896 4.607789 3.648863 1.426039 18 H 2.745774 4.958771 5.947444 3.773666 4.689445 19 H 1.079637 3.747103 5.489652 1.801043 4.387271 16 17 18 19 16 O 0.000000 17 O 2.633137 0.000000 18 H 4.269351 4.742079 0.000000 19 H 4.648798 4.066507 2.140454 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 0.391441 -2.053075 0.585058 2 6 0 0.905662 -1.396201 -0.529036 3 6 0 1.421996 -0.007979 -0.390732 4 6 0 0.779986 0.802723 0.677852 5 6 0 -0.265653 0.105668 1.458378 6 6 0 -0.218916 -1.273463 1.590548 7 1 0 2.864077 -0.158649 -1.958972 8 1 0 0.324937 -3.135080 0.614441 9 1 0 1.199490 -1.950621 -1.422576 10 6 0 2.408758 0.436858 -1.180660 11 6 0 1.123242 2.071114 0.947476 12 1 0 -0.814784 0.712360 2.179114 13 1 0 -0.750643 -1.770262 2.402589 14 1 0 0.655244 2.660130 1.722424 15 16 0 -1.623449 0.120683 -0.438950 16 8 0 -0.799833 -0.814909 -1.218359 17 8 0 -1.887504 1.509261 -0.627923 18 1 0 2.829763 1.430252 -1.105900 19 1 0 1.886697 2.612257 0.409037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960229 1.0983089 0.9346213 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 349.4113409212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000223 -0.000040 -0.004909 Ang= 0.56 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) = 0.952420697104E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502747 0.000318838 -0.001029160 2 6 0.001163266 -0.000649987 0.000999874 3 6 -0.000435604 -0.000244423 0.000113236 4 6 -0.000156423 -0.000083936 -0.000119616 5 6 0.000621513 -0.000719736 0.000524254 6 6 -0.000139601 0.000776704 0.000399032 7 1 0.000001027 0.000000206 -0.000010352 8 1 -0.000145164 -0.000005073 -0.000105062 9 1 -0.000264321 0.000098848 0.000038053 10 6 -0.000003327 0.000017402 -0.000093517 11 6 -0.000039541 0.000049344 -0.000025602 12 1 -0.000051446 0.000004341 -0.000074999 13 1 -0.000110805 -0.000043846 -0.000050383 14 1 -0.000005498 0.000005328 -0.000003291 15 16 0.000228178 -0.000026475 -0.000825161 16 8 -0.001030097 0.000568251 0.000375102 17 8 -0.000151508 -0.000066056 -0.000131222 18 1 0.000010370 0.000002093 0.000008529 19 1 0.000006234 -0.000001822 0.000010287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163266 RMS 0.000395449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002111939 RMS 0.000345113 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06478 0.00180 0.00910 0.01067 0.01332 Eigenvalues --- 0.01687 0.01823 0.01931 0.01987 0.02124 Eigenvalues --- 0.02391 0.02876 0.03449 0.04196 0.04436 Eigenvalues --- 0.04576 0.06468 0.07745 0.07952 0.08539 Eigenvalues --- 0.08595 0.10181 0.10462 0.10686 0.10807 Eigenvalues --- 0.10925 0.13679 0.14363 0.14887 0.15610 Eigenvalues --- 0.17879 0.18641 0.26030 0.26369 0.26850 Eigenvalues --- 0.26902 0.27257 0.27934 0.27996 0.28056 Eigenvalues --- 0.30118 0.36933 0.37467 0.39201 0.45778 Eigenvalues --- 0.50251 0.57831 0.59910 0.70820 0.75564 Eigenvalues --- 0.77072 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R18 1 -0.75249 0.20756 -0.19926 0.19098 0.17866 D37 D30 D11 D4 D12 1 -0.17593 0.17085 -0.16721 0.15791 -0.14225 RFO step: Lambda0=5.038704040D-05 Lambda=-2.95780338D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00539235 RMS(Int)= 0.00002637 Iteration 2 RMS(Cart)= 0.00004313 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63013 -0.00080 0.00000 0.00207 0.00207 2.63219 R2 2.66669 0.00039 0.00000 -0.00217 -0.00217 2.66452 R3 2.04930 0.00000 0.00000 -0.00004 -0.00004 2.04927 R4 2.81112 -0.00033 0.00000 0.00030 0.00030 2.81141 R5 2.06329 -0.00016 0.00000 -0.00020 -0.00020 2.06310 R6 3.64564 0.00118 0.00000 -0.02233 -0.02233 3.62331 R7 2.81010 0.00003 0.00000 -0.00007 -0.00007 2.81003 R8 2.53221 0.00007 0.00000 -0.00003 -0.00003 2.53218 R9 2.79556 -0.00005 0.00000 0.00014 0.00014 2.79570 R10 2.53487 0.00004 0.00000 -0.00004 -0.00004 2.53483 R11 2.61961 -0.00072 0.00000 0.00183 0.00183 2.62144 R12 2.06065 -0.00002 0.00000 -0.00005 -0.00005 2.06061 R13 2.06054 0.00003 0.00000 0.00005 0.00005 2.06059 R14 2.04205 0.00001 0.00000 0.00003 0.00003 2.04209 R15 2.04376 0.00001 0.00000 0.00010 0.00010 2.04386 R16 2.04100 0.00000 0.00000 -0.00004 -0.00004 2.04096 R17 2.04022 0.00000 0.00000 -0.00007 -0.00007 2.04015 R18 2.77806 -0.00062 0.00000 0.00262 0.00262 2.78068 R19 2.69482 -0.00001 0.00000 0.00048 0.00048 2.69531 A1 2.05943 0.00028 0.00000 -0.00075 -0.00075 2.05868 A2 2.11209 -0.00018 0.00000 -0.00090 -0.00090 2.11119 A3 2.10063 -0.00009 0.00000 0.00120 0.00120 2.10183 A4 2.08777 -0.00007 0.00000 -0.00129 -0.00129 2.08648 A5 2.11164 -0.00013 0.00000 -0.00037 -0.00037 2.11127 A6 1.67257 0.00060 0.00000 0.00052 0.00052 1.67310 A7 2.04491 0.00021 0.00000 0.00081 0.00081 2.04571 A8 1.62971 -0.00012 0.00000 0.00300 0.00301 1.63272 A9 1.66945 -0.00053 0.00000 -0.00061 -0.00061 1.66884 A10 2.01056 0.00002 0.00000 -0.00058 -0.00059 2.00997 A11 2.10667 -0.00004 0.00000 0.00012 0.00012 2.10679 A12 2.16586 0.00002 0.00000 0.00050 0.00050 2.16636 A13 2.01244 0.00001 0.00000 -0.00098 -0.00098 2.01145 A14 2.15253 0.00001 0.00000 0.00022 0.00022 2.15275 A15 2.11808 -0.00002 0.00000 0.00078 0.00078 2.11886 A16 2.08892 0.00004 0.00000 -0.00116 -0.00117 2.08775 A17 2.02920 0.00000 0.00000 -0.00020 -0.00021 2.02899 A18 2.10305 0.00003 0.00000 -0.00088 -0.00089 2.10216 A19 2.09011 -0.00016 0.00000 -0.00081 -0.00081 2.08929 A20 2.08271 0.00006 0.00000 0.00088 0.00088 2.08359 A21 2.10348 0.00009 0.00000 -0.00035 -0.00035 2.10313 A22 2.15548 0.00000 0.00000 0.00013 0.00013 2.15561 A23 2.15416 0.00000 0.00000 -0.00016 -0.00016 2.15400 A24 1.97355 0.00000 0.00000 0.00003 0.00003 1.97357 A25 2.15199 0.00000 0.00000 -0.00004 -0.00004 2.15195 A26 2.15875 0.00000 0.00000 0.00008 0.00008 2.15882 A27 1.97241 0.00000 0.00000 -0.00003 -0.00003 1.97237 A28 2.28258 -0.00005 0.00000 -0.00145 -0.00145 2.28113 A29 2.09164 0.00211 0.00000 0.00420 0.00420 2.09584 D1 0.52633 -0.00013 0.00000 0.00574 0.00574 0.53207 D2 -2.91952 -0.00004 0.00000 0.00264 0.00264 -2.91688 D3 -1.17096 -0.00033 0.00000 0.00216 0.00216 -1.16879 D4 -2.77379 -0.00008 0.00000 0.00263 0.00263 -2.77116 D5 0.06355 0.00001 0.00000 -0.00047 -0.00047 0.06308 D6 1.81211 -0.00027 0.00000 -0.00095 -0.00094 1.81116 D7 -0.02266 0.00004 0.00000 0.00014 0.00014 -0.02252 D8 2.99373 -0.00001 0.00000 -0.00243 -0.00243 2.99129 D9 -3.00681 0.00000 0.00000 0.00343 0.00343 -3.00338 D10 0.00958 -0.00005 0.00000 0.00085 0.00085 0.01043 D11 -0.50651 0.00007 0.00000 -0.00493 -0.00492 -0.51144 D12 2.62054 0.00000 0.00000 -0.00271 -0.00271 2.61783 D13 2.92790 0.00004 0.00000 -0.00175 -0.00175 2.92615 D14 -0.22823 -0.00003 0.00000 0.00046 0.00046 -0.22777 D15 1.21547 0.00068 0.00000 -0.00275 -0.00275 1.21272 D16 -1.94066 0.00061 0.00000 -0.00053 -0.00054 -1.94120 D17 1.11275 0.00040 0.00000 0.01118 0.01118 1.12393 D18 -0.98594 0.00041 0.00000 0.01196 0.01196 -0.97398 D19 -3.04084 0.00028 0.00000 0.01078 0.01078 -3.03005 D20 0.01306 0.00017 0.00000 -0.00133 -0.00133 0.01173 D21 3.13650 0.00006 0.00000 0.00020 0.00020 3.13671 D22 -3.11343 0.00024 0.00000 -0.00363 -0.00363 -3.11706 D23 0.01001 0.00013 0.00000 -0.00209 -0.00209 0.00791 D24 0.02327 0.00004 0.00000 -0.00170 -0.00170 0.02157 D25 -3.12086 0.00005 0.00000 -0.00131 -0.00131 -3.12217 D26 -3.13422 -0.00003 0.00000 0.00071 0.00071 -3.13350 D27 0.00484 -0.00003 0.00000 0.00110 0.00110 0.00594 D28 0.47036 -0.00022 0.00000 0.00717 0.00717 0.47753 D29 -3.04019 -0.00002 0.00000 0.00059 0.00059 -3.03960 D30 -2.65347 -0.00012 0.00000 0.00568 0.00568 -2.64779 D31 0.11916 0.00009 0.00000 -0.00090 -0.00090 0.11826 D32 3.13939 0.00005 0.00000 -0.00036 -0.00036 3.13902 D33 0.00839 0.00005 0.00000 -0.00067 -0.00067 0.00772 D34 -0.02143 -0.00006 0.00000 0.00124 0.00124 -0.02018 D35 3.13077 -0.00006 0.00000 0.00094 0.00094 3.13170 D36 -0.48531 0.00014 0.00000 -0.00681 -0.00681 -0.49212 D37 2.78300 0.00019 0.00000 -0.00429 -0.00429 2.77871 D38 3.04104 -0.00007 0.00000 -0.00009 -0.00009 3.04095 D39 0.02616 -0.00002 0.00000 0.00243 0.00243 0.02859 D40 1.84748 0.00043 0.00000 -0.00186 -0.00186 1.84562 Item Value Threshold Converged? Maximum Force 0.002112 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.028969 0.001800 NO RMS Displacement 0.005394 0.001200 NO Predicted change in Energy= 1.041733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535719 -2.035136 0.549244 2 6 0 0.984464 -1.327380 -0.563352 3 6 0 1.410553 0.089608 -0.408590 4 6 0 0.731448 0.838538 0.681868 5 6 0 -0.255962 0.060470 1.461812 6 6 0 -0.110830 -1.314527 1.574333 7 1 0 2.834975 0.060257 -1.999865 8 1 0 0.543757 -3.119465 0.561176 9 1 0 1.299518 -1.847210 -1.470226 10 6 0 2.352918 0.611742 -1.205361 11 6 0 0.993619 2.122366 0.968813 12 1 0 -0.834592 0.617203 2.199554 13 1 0 -0.595422 -1.857577 2.386291 14 1 0 0.498266 2.666289 1.759533 15 16 0 -1.629531 0.019814 -0.414853 16 8 0 -0.757525 -0.857289 -1.212052 17 8 0 -1.985745 1.389189 -0.594405 18 1 0 2.707794 1.629868 -1.120133 19 1 0 1.712300 2.721663 0.430409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392896 0.000000 3 C 2.489441 1.487736 0.000000 4 C 2.883384 2.511134 1.487003 0.000000 5 C 2.418905 2.750650 2.505299 1.479419 0.000000 6 C 1.410003 2.401984 2.866737 2.478228 1.387206 7 H 4.021842 2.722774 2.135883 3.496032 4.640808 8 H 1.084424 2.161100 3.462647 3.964288 3.400394 9 H 2.167248 1.091743 2.211484 3.488188 3.828264 10 C 3.658800 2.458666 1.339971 2.498446 3.771468 11 C 4.203633 3.774700 2.490618 1.341374 2.460877 12 H 3.411184 3.837189 3.481587 2.191995 1.090426 13 H 2.164659 3.387852 3.953078 3.454660 2.156107 14 H 4.854853 4.645597 3.488884 2.134575 2.729064 15 S 3.136974 2.944479 3.040891 2.728979 2.325987 16 O 2.482331 1.917375 2.498544 2.946150 2.871131 17 O 4.403602 4.025277 3.641192 3.052085 2.997611 18 H 4.575695 3.467736 2.135774 2.789150 4.232411 19 H 4.901592 4.232264 2.778972 2.138098 3.466958 6 7 8 9 10 6 C 0.000000 7 H 4.831427 0.000000 8 H 2.170892 4.681799 0.000000 9 H 3.397377 2.505310 2.513245 0.000000 10 C 4.184168 1.080626 4.507286 2.688169 0.000000 11 C 3.660423 4.056591 5.276868 4.669049 2.976022 12 H 2.155532 5.604555 4.306602 4.908670 4.664086 13 H 1.090417 5.889319 2.494221 4.296933 5.262149 14 H 4.031401 5.136602 5.908729 5.607586 4.056044 15 S 2.836155 4.737690 3.940924 3.630278 4.103070 16 O 2.896761 3.790593 3.155172 2.297395 3.439906 17 O 3.940661 5.194297 5.297330 4.694070 4.449909 18 H 4.886129 1.803824 5.483249 3.767742 1.081564 19 H 4.574188 3.774879 5.958303 4.965622 2.745523 11 12 13 14 15 11 C 0.000000 12 H 2.668819 0.000000 13 H 4.513783 2.493313 0.000000 14 H 1.080030 2.483723 4.696205 0.000000 15 S 3.635405 2.797128 3.527093 4.032283 0.000000 16 O 4.086688 3.717408 3.738306 4.777335 1.471472 17 O 3.443517 3.118865 4.621584 3.652714 1.426295 18 H 2.746752 4.959266 5.947144 3.774740 4.679966 19 H 1.079601 3.747704 5.488214 1.800977 4.379759 16 17 18 19 16 O 0.000000 17 O 2.633757 0.000000 18 H 4.266478 4.729020 0.000000 19 H 4.648291 4.062175 2.141776 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 0.396826 -2.056717 0.574196 2 6 0 0.903501 -1.390378 -0.539102 3 6 0 1.418353 -0.002350 -0.391916 4 6 0 0.776159 0.799528 0.683146 5 6 0 -0.268616 0.094471 1.457755 6 6 0 -0.213937 -1.285845 1.584559 7 1 0 2.856666 -0.139173 -1.964980 8 1 0 0.334673 -3.139138 0.596074 9 1 0 1.195050 -1.938361 -1.437220 10 6 0 2.401851 0.450056 -1.181588 11 6 0 1.117281 2.066551 0.961665 12 1 0 -0.818785 0.694603 2.183141 13 1 0 -0.742180 -1.788485 2.395313 14 1 0 0.648754 2.649054 1.741177 15 16 0 -1.619603 0.123939 -0.435439 16 8 0 -0.796678 -0.815381 -1.213708 17 8 0 -1.884478 1.511592 -0.631845 18 1 0 2.820708 1.443976 -1.101193 19 1 0 1.879498 2.612926 0.426840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2947831 1.1017850 0.9367330 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 349.5496934577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002681 -0.000064 -0.000884 Ang= -0.32 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) = 0.953620437406E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005532 0.000012073 0.000059569 2 6 0.000001481 -0.000006949 -0.000045514 3 6 -0.000016488 -0.000026389 0.000025490 4 6 0.000044385 0.000015863 0.000003783 5 6 -0.000010686 0.000152577 -0.000052042 6 6 -0.000010768 -0.000085316 -0.000019028 7 1 0.000000599 -0.000000531 -0.000000782 8 1 -0.000013720 -0.000005009 -0.000005579 9 1 -0.000011817 0.000007354 0.000006543 10 6 -0.000003072 0.000004552 -0.000002398 11 6 -0.000008789 0.000006935 -0.000011715 12 1 -0.000003172 -0.000004110 0.000004435 13 1 -0.000007462 -0.000003655 -0.000005569 14 1 0.000002364 -0.000000058 0.000000569 15 16 -0.000149051 -0.000071921 0.000023776 16 8 0.000102556 0.000017340 -0.000054980 17 8 0.000080120 -0.000015370 0.000074751 18 1 -0.000000157 0.000001535 -0.000000416 19 1 -0.000001855 0.000001079 -0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152577 RMS 0.000041578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224096 RMS 0.000053213 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06890 0.00138 0.00955 0.01070 0.01348 Eigenvalues --- 0.01677 0.01810 0.01927 0.01985 0.02131 Eigenvalues --- 0.02385 0.02881 0.03883 0.04213 0.04441 Eigenvalues --- 0.04569 0.06500 0.07749 0.07981 0.08539 Eigenvalues --- 0.08595 0.10197 0.10459 0.10687 0.10809 Eigenvalues --- 0.10922 0.13686 0.14417 0.14888 0.15634 Eigenvalues --- 0.17881 0.18993 0.26033 0.26373 0.26850 Eigenvalues --- 0.26902 0.27261 0.27934 0.28002 0.28063 Eigenvalues --- 0.30639 0.36955 0.37470 0.39223 0.45792 Eigenvalues --- 0.50255 0.57838 0.60096 0.70817 0.75564 Eigenvalues --- 0.77073 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R18 1 -0.75750 0.20179 -0.19452 0.19234 0.17779 D11 D37 D30 D4 D12 1 -0.17036 -0.16534 0.16238 0.14780 -0.14217 RFO step: Lambda0=1.833087568D-07 Lambda=-2.23696678D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00243465 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63219 0.00001 0.00000 -0.00019 -0.00019 2.63201 R2 2.66452 0.00002 0.00000 0.00019 0.00019 2.66471 R3 2.04927 0.00000 0.00000 0.00001 0.00001 2.04928 R4 2.81141 0.00001 0.00000 -0.00007 -0.00007 2.81134 R5 2.06310 -0.00001 0.00000 -0.00006 -0.00006 2.06303 R6 3.62331 -0.00006 0.00000 0.00115 0.00115 3.62447 R7 2.81003 -0.00004 0.00000 -0.00006 -0.00006 2.80997 R8 2.53218 0.00000 0.00000 0.00002 0.00002 2.53220 R9 2.79570 -0.00003 0.00000 -0.00004 -0.00004 2.79566 R10 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R11 2.62144 0.00013 0.00000 -0.00006 -0.00006 2.62138 R12 2.06061 0.00000 0.00000 0.00002 0.00002 2.06063 R13 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R14 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R15 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04385 R16 2.04096 0.00000 0.00000 0.00001 0.00001 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78068 0.00004 0.00000 -0.00013 -0.00013 2.78055 R19 2.69531 -0.00004 0.00000 -0.00002 -0.00002 2.69529 A1 2.05868 -0.00005 0.00000 -0.00003 -0.00003 2.05865 A2 2.11119 0.00002 0.00000 0.00004 0.00004 2.11123 A3 2.10183 0.00003 0.00000 -0.00011 -0.00011 2.10172 A4 2.08648 0.00001 0.00000 -0.00015 -0.00016 2.08633 A5 2.11127 0.00006 0.00000 0.00027 0.00027 2.11153 A6 1.67310 -0.00011 0.00000 0.00029 0.00029 1.67339 A7 2.04571 -0.00006 0.00000 0.00003 0.00003 2.04574 A8 1.63272 0.00005 0.00000 -0.00004 -0.00004 1.63268 A9 1.66884 0.00004 0.00000 -0.00072 -0.00072 1.66812 A10 2.00997 0.00007 0.00000 0.00015 0.00015 2.01011 A11 2.10679 -0.00003 0.00000 -0.00008 -0.00008 2.10671 A12 2.16636 -0.00004 0.00000 -0.00007 -0.00007 2.16629 A13 2.01145 -0.00004 0.00000 -0.00005 -0.00005 2.01140 A14 2.15275 0.00002 0.00000 0.00003 0.00003 2.15277 A15 2.11886 0.00003 0.00000 0.00003 0.00003 2.11889 A16 2.08775 0.00000 0.00000 0.00029 0.00029 2.08804 A17 2.02899 0.00001 0.00000 0.00002 0.00002 2.02901 A18 2.10216 -0.00001 0.00000 0.00003 0.00003 2.10219 A19 2.08929 0.00002 0.00000 0.00007 0.00007 2.08936 A20 2.08359 -0.00001 0.00000 -0.00012 -0.00012 2.08347 A21 2.10313 -0.00001 0.00000 0.00002 0.00002 2.10315 A22 2.15561 0.00000 0.00000 0.00001 0.00001 2.15562 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 -0.00001 -0.00001 1.97357 A25 2.15195 0.00000 0.00000 -0.00001 -0.00002 2.15193 A26 2.15882 0.00000 0.00000 0.00000 0.00000 2.15882 A27 1.97237 0.00000 0.00000 0.00002 0.00002 1.97239 A28 2.28113 0.00005 0.00000 0.00014 0.00014 2.28127 A29 2.09584 -0.00022 0.00000 0.00028 0.00028 2.09611 D1 0.53207 0.00000 0.00000 0.00006 0.00006 0.53212 D2 -2.91688 0.00001 0.00000 0.00058 0.00058 -2.91630 D3 -1.16879 0.00000 0.00000 -0.00004 -0.00004 -1.16883 D4 -2.77116 -0.00002 0.00000 -0.00062 -0.00062 -2.77178 D5 0.06308 -0.00001 0.00000 -0.00010 -0.00010 0.06298 D6 1.81116 -0.00001 0.00000 -0.00072 -0.00072 1.81045 D7 -0.02252 -0.00003 0.00000 0.00014 0.00014 -0.02238 D8 2.99129 -0.00002 0.00000 -0.00010 -0.00010 2.99119 D9 -3.00338 -0.00001 0.00000 0.00080 0.00080 -3.00258 D10 0.01043 0.00000 0.00000 0.00056 0.00056 0.01099 D11 -0.51144 0.00000 0.00000 -0.00128 -0.00128 -0.51272 D12 2.61783 0.00002 0.00000 -0.00136 -0.00136 2.61647 D13 2.92615 -0.00003 0.00000 -0.00183 -0.00183 2.92433 D14 -0.22777 -0.00001 0.00000 -0.00190 -0.00190 -0.22967 D15 1.21272 -0.00009 0.00000 -0.00099 -0.00099 1.21173 D16 -1.94120 -0.00008 0.00000 -0.00107 -0.00107 -1.94227 D17 1.12393 -0.00016 0.00000 -0.00403 -0.00403 1.11990 D18 -0.97398 -0.00016 0.00000 -0.00391 -0.00391 -0.97789 D19 -3.03005 -0.00012 0.00000 -0.00384 -0.00384 -3.03389 D20 0.01173 -0.00003 0.00000 0.00208 0.00208 0.01382 D21 3.13671 -0.00001 0.00000 0.00256 0.00256 3.13927 D22 -3.11706 -0.00005 0.00000 0.00216 0.00216 -3.11489 D23 0.00791 -0.00002 0.00000 0.00264 0.00264 0.01056 D24 0.02157 -0.00001 0.00000 0.00015 0.00015 0.02172 D25 -3.12217 -0.00001 0.00000 0.00023 0.00023 -3.12194 D26 -3.13350 0.00001 0.00000 0.00007 0.00007 -3.13343 D27 0.00594 0.00001 0.00000 0.00015 0.00015 0.00609 D28 0.47753 0.00001 0.00000 -0.00192 -0.00192 0.47561 D29 -3.03960 0.00001 0.00000 -0.00096 -0.00096 -3.04056 D30 -2.64779 -0.00002 0.00000 -0.00239 -0.00239 -2.65018 D31 0.11826 -0.00001 0.00000 -0.00143 -0.00143 0.11684 D32 3.13902 -0.00001 0.00000 -0.00021 -0.00021 3.13881 D33 0.00772 -0.00001 0.00000 -0.00013 -0.00013 0.00759 D34 -0.02018 0.00002 0.00000 0.00030 0.00030 -0.01989 D35 3.13170 0.00002 0.00000 0.00038 0.00038 3.13208 D36 -0.49212 0.00001 0.00000 0.00075 0.00075 -0.49137 D37 2.77871 0.00000 0.00000 0.00100 0.00100 2.77971 D38 3.04095 0.00000 0.00000 -0.00026 -0.00026 3.04069 D39 0.02859 0.00000 0.00000 -0.00001 -0.00001 0.02858 D40 1.84562 -0.00020 0.00000 -0.00210 -0.00210 1.84352 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.014044 0.001800 NO RMS Displacement 0.002435 0.001200 NO Predicted change in Energy=-1.026830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535434 -2.035076 0.548373 2 6 0 0.984487 -1.327209 -0.563905 3 6 0 1.411376 0.089418 -0.408406 4 6 0 0.731631 0.838806 0.681293 5 6 0 -0.255258 0.060663 1.461782 6 6 0 -0.110710 -1.314401 1.573811 7 1 0 2.837662 0.059177 -1.998007 8 1 0 0.542273 -3.119427 0.559704 9 1 0 1.298753 -1.846585 -1.471273 10 6 0 2.355134 0.610908 -1.203967 11 6 0 0.992429 2.123235 0.966802 12 1 0 -0.833759 0.617397 2.199645 13 1 0 -0.595621 -1.857576 2.385504 14 1 0 0.496439 2.667520 1.756881 15 16 0 -1.631413 0.017679 -0.413690 16 8 0 -0.757598 -0.855558 -1.213023 17 8 0 -1.986817 1.388062 -0.586973 18 1 0 2.710823 1.628688 -1.118075 19 1 0 1.710461 2.722700 0.427719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392798 0.000000 3 C 2.489211 1.487698 0.000000 4 C 2.883637 2.511190 1.486970 0.000000 5 C 2.419015 2.750739 2.505214 1.479398 0.000000 6 C 1.410106 2.401967 2.866467 2.478392 1.387172 7 H 4.021218 2.722677 2.135893 3.495975 4.640722 8 H 1.084432 2.161041 3.462552 3.964625 3.400409 9 H 2.167291 1.091710 2.211442 3.488050 3.828231 10 C 3.658310 2.458587 1.339981 2.498381 3.771357 11 C 4.204221 3.774744 2.490607 1.341375 2.460880 12 H 3.411305 3.837280 3.481568 2.191999 1.090439 13 H 2.164681 3.387779 3.952816 3.454911 2.156097 14 H 4.855555 4.645653 3.488866 2.134572 2.729072 15 S 3.136015 2.945203 3.043638 2.730790 2.326595 16 O 2.483084 1.917986 2.498967 2.945693 2.871653 17 O 4.400981 4.025155 3.642263 3.049614 2.992939 18 H 4.575208 3.467660 2.135778 2.789057 4.232257 19 H 4.902212 4.232271 2.778981 2.138098 3.466955 6 7 8 9 10 6 C 0.000000 7 H 4.830890 0.000000 8 H 2.170926 4.681262 0.000000 9 H 3.397402 2.505517 2.513415 0.000000 10 C 4.183689 1.080620 4.506928 2.688245 0.000000 11 C 3.660972 4.056515 5.277677 4.668780 2.975960 12 H 2.155530 5.604571 4.306591 4.908609 4.664081 13 H 1.090424 5.888679 2.494117 4.296918 5.261623 14 H 4.032101 5.136532 5.909661 5.607301 4.055986 15 S 2.834984 4.741773 3.938762 3.630404 4.107190 16 O 2.897489 3.791944 3.155523 2.297260 3.440887 17 O 3.935997 5.199284 5.294207 4.694667 4.453896 18 H 4.885598 1.803812 5.482896 3.767786 1.081559 19 H 4.574754 3.774796 5.959240 4.965283 2.745482 11 12 13 14 15 11 C 0.000000 12 H 2.668785 0.000000 13 H 4.514585 2.493340 0.000000 14 H 1.080036 2.483640 4.697260 0.000000 15 S 3.636436 2.797397 3.524902 4.032466 0.000000 16 O 4.085026 3.717754 3.738940 4.775460 1.471404 17 O 3.439565 3.112669 4.615758 3.646536 1.426285 18 H 2.746664 4.959237 5.946568 3.774657 4.684711 19 H 1.079601 3.747676 5.489068 1.800991 4.381008 16 17 18 19 16 O 0.000000 17 O 2.633771 0.000000 18 H 4.267369 4.733687 0.000000 19 H 4.646212 4.059646 2.141743 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 0.394201 -2.055275 0.578587 2 6 0 0.903752 -1.391982 -0.535094 3 6 0 1.420167 -0.004393 -0.389633 4 6 0 0.776012 0.801120 0.681484 5 6 0 -0.270227 0.098679 1.456455 6 6 0 -0.217426 -1.281396 1.586268 7 1 0 2.863053 -0.147195 -1.957985 8 1 0 0.329983 -3.137542 0.602406 9 1 0 1.195785 -1.941907 -1.431826 10 6 0 2.406800 0.444587 -1.177365 11 6 0 1.116285 2.069237 0.956040 12 1 0 -0.821142 0.701017 2.179462 13 1 0 -0.747874 -1.781734 2.397016 14 1 0 0.646167 2.654418 1.732591 15 16 0 -1.620444 0.122365 -0.438115 16 8 0 -0.794724 -0.815794 -1.214693 17 8 0 -1.883098 1.510761 -0.632170 18 1 0 2.827053 1.437992 -1.097972 19 1 0 1.879281 2.613906 0.420587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957732 1.1015110 0.9362347 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 349.5543598586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001086 0.000675 0.000273 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953552922903E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035783 0.000005379 0.000012363 2 6 0.000061897 0.000005723 0.000012875 3 6 -0.000016119 0.000006012 -0.000013396 4 6 -0.000009380 -0.000015971 -0.000004689 5 6 0.000007236 -0.000006395 0.000022190 6 6 0.000011181 -0.000033236 -0.000004346 7 1 -0.000000496 0.000000438 -0.000000496 8 1 0.000002662 -0.000000590 0.000004686 9 1 0.000002749 -0.000008737 0.000005275 10 6 -0.000001680 0.000000842 -0.000003363 11 6 -0.000001205 0.000001467 0.000000935 12 1 0.000001898 0.000002888 0.000001839 13 1 -0.000000379 -0.000002186 0.000000718 14 1 -0.000001631 0.000000402 -0.000000685 15 16 0.000047622 0.000042069 0.000050908 16 8 -0.000027518 -0.000014064 -0.000050392 17 8 -0.000041040 0.000015445 -0.000033858 18 1 -0.000000102 0.000000177 -0.000000441 19 1 0.000000087 0.000000338 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061897 RMS 0.000019442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095648 RMS 0.000019924 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06471 -0.00178 0.00919 0.01070 0.01335 Eigenvalues --- 0.01665 0.01794 0.01922 0.01983 0.02131 Eigenvalues --- 0.02426 0.02877 0.04084 0.04405 0.04559 Eigenvalues --- 0.04813 0.06509 0.07760 0.08194 0.08540 Eigenvalues --- 0.08595 0.10208 0.10459 0.10688 0.10810 Eigenvalues --- 0.10923 0.13691 0.14470 0.14891 0.15651 Eigenvalues --- 0.17887 0.19714 0.26037 0.26381 0.26850 Eigenvalues --- 0.26902 0.27263 0.27935 0.28012 0.28070 Eigenvalues --- 0.30977 0.36975 0.37474 0.39263 0.45803 Eigenvalues --- 0.50256 0.57872 0.60359 0.70877 0.75563 Eigenvalues --- 0.77079 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R18 1 -0.76654 0.19934 -0.19175 0.18984 0.17603 D11 D30 D37 D4 D12 1 -0.16742 0.16158 -0.16141 0.14464 -0.13902 RFO step: Lambda0=2.459230614D-08 Lambda=-1.77626090D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15151611 RMS(Int)= 0.00984110 Iteration 2 RMS(Cart)= 0.01846812 RMS(Int)= 0.00119431 Iteration 3 RMS(Cart)= 0.00018282 RMS(Int)= 0.00119016 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00119016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63201 0.00003 0.00000 0.00436 0.00486 2.63686 R2 2.66471 -0.00003 0.00000 -0.00618 -0.00491 2.65980 R3 2.04928 0.00000 0.00000 -0.00021 -0.00021 2.04907 R4 2.81134 -0.00001 0.00000 0.00117 0.00056 2.81190 R5 2.06303 0.00000 0.00000 0.00013 0.00013 2.06316 R6 3.62447 0.00004 0.00000 -0.02997 -0.02997 3.59450 R7 2.80997 0.00001 0.00000 0.00150 0.00023 2.81019 R8 2.53220 0.00000 0.00000 -0.00174 -0.00174 2.53046 R9 2.79566 0.00001 0.00000 0.00149 0.00103 2.79669 R10 2.53483 0.00000 0.00000 0.00096 0.00096 2.53580 R11 2.62138 0.00000 0.00000 0.00221 0.00293 2.62431 R12 2.06063 0.00000 0.00000 0.00028 0.00028 2.06091 R13 2.06060 0.00000 0.00000 0.00036 0.00036 2.06096 R14 2.04208 0.00000 0.00000 -0.00023 -0.00023 2.04185 R15 2.04385 0.00000 0.00000 -0.00057 -0.00057 2.04328 R16 2.04097 0.00000 0.00000 0.00061 0.00061 2.04158 R17 2.04015 0.00000 0.00000 0.00025 0.00025 2.04040 R18 2.78055 0.00004 0.00000 0.00503 0.00503 2.78558 R19 2.69529 0.00003 0.00000 -0.00059 -0.00059 2.69470 A1 2.05865 0.00003 0.00000 0.00029 -0.00098 2.05767 A2 2.11123 -0.00001 0.00000 0.00059 0.00121 2.11244 A3 2.10172 -0.00002 0.00000 0.00002 0.00068 2.10241 A4 2.08633 0.00000 0.00000 -0.01995 -0.02267 2.06366 A5 2.11153 -0.00003 0.00000 -0.00161 -0.00056 2.11097 A6 1.67339 0.00004 0.00000 0.03552 0.03583 1.70922 A7 2.04574 0.00002 0.00000 0.01149 0.01252 2.05826 A8 1.63268 -0.00004 0.00000 0.01427 0.01463 1.64731 A9 1.66812 -0.00001 0.00000 -0.01665 -0.01685 1.65127 A10 2.01011 -0.00002 0.00000 -0.00515 -0.01087 1.99924 A11 2.10671 0.00001 0.00000 0.00113 0.00359 2.11030 A12 2.16629 0.00001 0.00000 0.00353 0.00598 2.17227 A13 2.01140 0.00002 0.00000 0.00344 -0.00204 2.00936 A14 2.15277 -0.00001 0.00000 -0.00477 -0.00217 2.15060 A15 2.11889 -0.00001 0.00000 0.00170 0.00429 2.12318 A16 2.08804 0.00000 0.00000 0.01641 0.01338 2.10143 A17 2.02901 0.00000 0.00000 -0.00311 -0.00170 2.02731 A18 2.10219 0.00000 0.00000 -0.00397 -0.00275 2.09944 A19 2.08936 -0.00002 0.00000 0.00220 0.00114 2.09050 A20 2.08347 0.00001 0.00000 0.00110 0.00168 2.08515 A21 2.10315 0.00001 0.00000 -0.00297 -0.00246 2.10069 A22 2.15562 0.00000 0.00000 -0.00008 -0.00008 2.15553 A23 2.15400 0.00000 0.00000 0.00060 0.00060 2.15460 A24 1.97357 0.00000 0.00000 -0.00052 -0.00052 1.97305 A25 2.15193 0.00000 0.00000 0.00037 0.00037 2.15230 A26 2.15882 0.00000 0.00000 0.00002 0.00002 2.15884 A27 1.97239 0.00000 0.00000 -0.00042 -0.00042 1.97197 A28 2.28127 -0.00001 0.00000 0.00697 0.00697 2.28824 A29 2.09611 0.00003 0.00000 -0.00152 -0.00152 2.09459 D1 0.53212 -0.00001 0.00000 0.02669 0.02581 0.55794 D2 -2.91630 0.00000 0.00000 -0.00937 -0.00964 -2.92594 D3 -1.16883 0.00001 0.00000 -0.00713 -0.00717 -1.17601 D4 -2.77178 0.00000 0.00000 0.03293 0.03236 -2.73942 D5 0.06298 0.00000 0.00000 -0.00313 -0.00309 0.05989 D6 1.81045 0.00002 0.00000 -0.00089 -0.00063 1.80982 D7 -0.02238 0.00001 0.00000 0.03621 0.03624 0.01386 D8 2.99119 0.00001 0.00000 0.03890 0.03929 3.03048 D9 -3.00258 0.00001 0.00000 0.02995 0.02968 -2.97290 D10 0.01099 0.00000 0.00000 0.03264 0.03273 0.04372 D11 -0.51272 0.00001 0.00000 -0.15531 -0.15479 -0.66751 D12 2.61647 0.00001 0.00000 -0.19673 -0.19631 2.42016 D13 2.92433 0.00001 0.00000 -0.11857 -0.11839 2.80593 D14 -0.22967 0.00001 0.00000 -0.15999 -0.15991 -0.38958 D15 1.21173 0.00003 0.00000 -0.10882 -0.10887 1.10286 D16 -1.94227 0.00003 0.00000 -0.15024 -0.15039 -2.09266 D17 1.11990 0.00005 0.00000 -0.10160 -0.10248 1.01741 D18 -0.97789 0.00005 0.00000 -0.08826 -0.08735 -1.06524 D19 -3.03389 0.00003 0.00000 -0.09990 -0.09992 -3.13381 D20 0.01382 0.00001 0.00000 0.20999 0.20967 0.22349 D21 3.13927 0.00000 0.00000 0.23610 0.23585 -2.90806 D22 -3.11489 0.00002 0.00000 0.25303 0.25290 -2.86199 D23 0.01056 0.00001 0.00000 0.27914 0.27908 0.28964 D24 0.02172 0.00000 0.00000 0.03858 0.03887 0.06059 D25 -3.12194 0.00000 0.00000 0.04017 0.04046 -3.08148 D26 -3.13343 0.00000 0.00000 -0.00677 -0.00706 -3.14050 D27 0.00609 0.00000 0.00000 -0.00518 -0.00547 0.00062 D28 0.47561 -0.00001 0.00000 -0.15594 -0.15601 0.31960 D29 -3.04056 0.00000 0.00000 -0.13080 -0.13058 3.11205 D30 -2.65018 0.00000 0.00000 -0.18142 -0.18167 -2.83186 D31 0.11684 0.00000 0.00000 -0.15629 -0.15625 -0.03941 D32 3.13881 0.00000 0.00000 -0.00551 -0.00557 3.13325 D33 0.00759 0.00000 0.00000 -0.00173 -0.00178 0.00581 D34 -0.01989 0.00000 0.00000 0.02216 0.02222 0.00233 D35 3.13208 0.00000 0.00000 0.02595 0.02601 -3.12510 D36 -0.49137 0.00001 0.00000 0.02631 0.02707 -0.46430 D37 2.77971 0.00001 0.00000 0.02329 0.02369 2.80339 D38 3.04069 0.00000 0.00000 -0.00033 0.00017 3.04086 D39 0.02858 0.00000 0.00000 -0.00336 -0.00321 0.02537 D40 1.84352 0.00010 0.00000 0.20226 0.20226 2.04578 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.459704 0.001800 NO RMS Displacement 0.164228 0.001200 NO Predicted change in Energy=-5.055576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510915 -2.038295 0.476794 2 6 0 0.924093 -1.298371 -0.631740 3 6 0 1.441211 0.078521 -0.406162 4 6 0 0.722019 0.843812 0.646706 5 6 0 -0.181292 0.040924 1.500889 6 6 0 -0.045257 -1.339644 1.564745 7 1 0 3.021956 -0.040235 -1.836190 8 1 0 0.480726 -3.121758 0.446015 9 1 0 1.173594 -1.790357 -1.573905 10 6 0 2.511595 0.529115 -1.072741 11 6 0 0.860144 2.167640 0.817174 12 1 0 -0.695533 0.580381 2.297078 13 1 0 -0.471839 -1.897583 2.399116 14 1 0 0.332786 2.726377 1.576698 15 16 0 -1.651609 0.063484 -0.304810 16 8 0 -0.791005 -0.716174 -1.212758 17 8 0 -2.158612 1.392540 -0.404560 18 1 0 2.954087 1.500892 -0.902554 19 1 0 1.497742 2.787154 0.204402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395368 0.000000 3 C 2.475070 1.487994 0.000000 4 C 2.894819 2.502839 1.487091 0.000000 5 C 2.418899 2.750217 2.504151 1.479943 0.000000 6 C 1.407508 2.401226 2.846973 2.489777 1.388723 7 H 3.955688 2.726653 2.134909 3.498002 4.626390 8 H 1.084320 2.163994 3.448263 3.977970 3.399056 9 H 2.169328 1.091777 2.219898 3.474749 3.826705 10 C 3.604910 2.460559 1.339061 2.501623 3.756800 11 C 4.234112 3.757215 2.489700 1.341886 2.464747 12 H 3.409753 3.838082 3.482104 2.191479 1.090585 13 H 2.163545 3.390246 3.928655 3.465759 2.156162 14 H 4.893221 4.628761 3.488765 2.135518 2.735266 15 S 3.115267 2.931854 3.094517 2.673650 2.328710 16 O 2.509499 1.902128 2.502983 2.860140 2.882504 17 O 4.435515 4.098253 3.832150 3.115172 3.060620 18 H 4.516363 3.468442 2.135027 2.795369 4.211728 19 H 4.932847 4.209479 2.777171 2.138681 3.470132 6 7 8 9 10 6 C 0.000000 7 H 4.760528 0.000000 8 H 2.168904 4.600228 0.000000 9 H 3.397038 2.558938 2.516500 0.000000 10 C 4.121418 1.080500 4.445213 2.724217 0.000000 11 C 3.698602 4.072896 5.315961 4.634787 2.997305 12 H 2.155382 5.593639 4.303006 4.909027 4.652310 13 H 1.090615 5.796047 2.494111 4.301609 5.181075 14 H 4.083575 5.151075 5.958272 5.570829 4.073659 15 S 2.836260 4.919156 3.905939 3.609584 4.258967 16 O 2.942682 3.922274 3.186795 2.268027 3.532353 17 O 3.976087 5.562436 5.297969 4.754135 4.796124 18 H 4.811681 1.803151 5.413413 3.801735 1.081256 19 H 4.611057 3.805439 6.000661 4.921489 2.785271 11 12 13 14 15 11 C 0.000000 12 H 2.670138 0.000000 13 H 4.561003 2.490132 0.000000 14 H 1.080356 2.486299 4.764955 0.000000 15 S 3.463412 2.819768 3.542436 3.816922 0.000000 16 O 3.894008 3.742876 3.813557 4.571118 1.474067 17 O 3.347581 3.177900 4.640119 3.451313 1.425971 18 H 2.790451 4.940113 5.847018 3.810475 4.861674 19 H 1.079731 3.749613 5.535592 1.801114 4.194769 16 17 18 19 16 O 0.000000 17 O 2.640116 0.000000 18 H 4.363178 5.138038 0.000000 19 H 4.418146 3.960392 2.236238 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 0.725571 -1.973223 0.514667 2 6 0 1.120804 -1.199833 -0.577446 3 6 0 1.462831 0.228952 -0.341398 4 6 0 0.596556 0.915385 0.653496 5 6 0 -0.261513 0.021323 1.462571 6 6 0 0.026305 -1.334057 1.555614 7 1 0 3.133564 0.280321 -1.669499 8 1 0 0.820746 -3.053238 0.498531 9 1 0 1.483340 -1.667611 -1.494904 10 6 0 2.514816 0.793669 -0.947622 11 6 0 0.572297 2.247652 0.812034 12 1 0 -0.882767 0.504796 2.217337 13 1 0 -0.385676 -1.930402 2.370528 14 1 0 -0.061850 2.748481 1.529110 15 16 0 -1.608443 -0.139019 -0.430300 16 8 0 -0.609430 -0.822379 -1.271647 17 8 0 -2.255975 1.122458 -0.581206 18 1 0 2.832386 1.811029 -0.765297 19 1 0 1.172578 2.931093 0.230320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3517788 1.0792383 0.9068605 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 349.1975649808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995914 -0.005035 0.012187 -0.089336 Ang= -10.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104993539476E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256718 -0.000380823 -0.001951365 2 6 0.000048341 -0.001011367 -0.000317111 3 6 0.000526074 0.000290854 0.000536000 4 6 0.000388479 0.000573902 0.001096737 5 6 0.000228289 -0.000007793 -0.000929002 6 6 -0.000473486 0.002284204 0.001165049 7 1 0.000036219 -0.000067363 0.000050523 8 1 0.000139392 0.000076626 -0.000129246 9 1 0.000454794 0.000638458 -0.000026449 10 6 -0.000882066 0.000541674 -0.000375681 11 6 0.000731030 -0.000456375 0.000117366 12 1 -0.000143227 -0.000188562 -0.000337702 13 1 -0.000095942 0.000089119 -0.000089545 14 1 0.000080016 0.000003304 0.000030381 15 16 -0.002888085 0.000232194 -0.003304995 16 8 0.000023587 -0.001311560 0.002937905 17 8 0.002170020 -0.001211500 0.001460949 18 1 -0.000137516 0.000030378 0.000007407 19 1 0.000050798 -0.000125369 0.000058780 ------------------------------------------------------------------- Cartesian Forces: Max 0.003304995 RMS 0.000991637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004126936 RMS 0.000879689 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 --- -0.06470 0.00227 0.00969 0.01077 0.01346 Eigenvalues --- 0.01665 0.01794 0.01922 0.01984 0.02129 Eigenvalues --- 0.02426 0.02877 0.04086 0.04405 0.04559 Eigenvalues --- 0.04862 0.06513 0.07754 0.08225 0.08541 Eigenvalues --- 0.08595 0.10211 0.10473 0.10688 0.10811 Eigenvalues --- 0.10934 0.13656 0.14467 0.14865 0.15615 Eigenvalues --- 0.17868 0.19853 0.26028 0.26389 0.26850 Eigenvalues --- 0.26902 0.27251 0.27935 0.28014 0.28072 Eigenvalues --- 0.31041 0.36969 0.37468 0.39208 0.45795 Eigenvalues --- 0.50260 0.57840 0.60368 0.70861 0.75554 Eigenvalues --- 0.77084 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R18 1 0.76650 -0.19839 0.19373 -0.18769 -0.17601 D11 D37 D30 D4 D12 1 0.16794 0.16324 -0.16053 -0.14249 0.13927 RFO step: Lambda0=4.451120581D-08 Lambda=-1.45196000D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10155523 RMS(Int)= 0.00246606 Iteration 2 RMS(Cart)= 0.00379034 RMS(Int)= 0.00046610 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00046609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63686 -0.00127 0.00000 -0.00390 -0.00373 2.63313 R2 2.65980 0.00208 0.00000 0.00404 0.00454 2.66434 R3 2.04907 -0.00008 0.00000 -0.00017 -0.00017 2.04889 R4 2.81190 0.00121 0.00000 0.00087 0.00060 2.81250 R5 2.06316 -0.00016 0.00000 -0.00040 -0.00040 2.06276 R6 3.59450 -0.00041 0.00000 0.01810 0.01810 3.61260 R7 2.81019 -0.00051 0.00000 0.00038 -0.00012 2.81007 R8 2.53046 -0.00046 0.00000 0.00097 0.00097 2.53143 R9 2.79669 -0.00093 0.00000 -0.00150 -0.00165 2.79503 R10 2.53580 -0.00046 0.00000 -0.00077 -0.00077 2.53503 R11 2.62431 -0.00056 0.00000 -0.00323 -0.00291 2.62139 R12 2.06091 -0.00027 0.00000 -0.00039 -0.00039 2.06052 R13 2.06096 -0.00008 0.00000 -0.00024 -0.00024 2.06072 R14 2.04185 0.00002 0.00000 0.00012 0.00012 2.04197 R15 2.04328 -0.00003 0.00000 0.00041 0.00041 2.04368 R16 2.04158 -0.00002 0.00000 -0.00040 -0.00040 2.04118 R17 2.04040 -0.00008 0.00000 -0.00022 -0.00022 2.04018 R18 2.78558 -0.00123 0.00000 -0.00425 -0.00425 2.78133 R19 2.69470 -0.00200 0.00000 -0.00072 -0.00072 2.69398 A1 2.05767 -0.00079 0.00000 0.00085 0.00032 2.05798 A2 2.11244 0.00010 0.00000 -0.00082 -0.00056 2.11189 A3 2.10241 0.00070 0.00000 -0.00046 -0.00019 2.10222 A4 2.06366 -0.00041 0.00000 0.01602 0.01489 2.07855 A5 2.11097 0.00123 0.00000 0.00258 0.00302 2.11399 A6 1.70922 -0.00226 0.00000 -0.03340 -0.03326 1.67596 A7 2.05826 -0.00079 0.00000 -0.01103 -0.01064 2.04762 A8 1.64731 0.00235 0.00000 -0.00180 -0.00156 1.64575 A9 1.65127 -0.00012 0.00000 0.01267 0.01261 1.66388 A10 1.99924 0.00110 0.00000 0.01199 0.00974 2.00898 A11 2.11030 -0.00008 0.00000 -0.00418 -0.00319 2.10711 A12 2.17227 -0.00101 0.00000 -0.00658 -0.00559 2.16668 A13 2.00936 -0.00040 0.00000 0.00424 0.00214 2.01150 A14 2.15060 -0.00040 0.00000 -0.00111 -0.00010 2.15050 A15 2.12318 0.00080 0.00000 -0.00301 -0.00200 2.12118 A16 2.10143 -0.00005 0.00000 -0.00552 -0.00660 2.09483 A17 2.02731 0.00014 0.00000 0.00041 0.00092 2.02823 A18 2.09944 -0.00016 0.00000 0.00053 0.00100 2.10044 A19 2.09050 0.00075 0.00000 0.00129 0.00088 2.09138 A20 2.08515 -0.00033 0.00000 -0.00245 -0.00223 2.08292 A21 2.10069 -0.00037 0.00000 0.00102 0.00121 2.10190 A22 2.15553 0.00003 0.00000 0.00028 0.00028 2.15581 A23 2.15460 -0.00012 0.00000 -0.00078 -0.00078 2.15382 A24 1.97305 0.00009 0.00000 0.00050 0.00050 1.97355 A25 2.15230 0.00010 0.00000 -0.00016 -0.00016 2.15215 A26 2.15884 -0.00013 0.00000 -0.00024 -0.00024 2.15860 A27 1.97197 0.00004 0.00000 0.00043 0.00043 1.97240 A28 2.28824 0.00111 0.00000 -0.00107 -0.00107 2.28717 A29 2.09459 0.00121 0.00000 0.00589 0.00589 2.10048 D1 0.55794 -0.00010 0.00000 -0.01897 -0.01931 0.53862 D2 -2.92594 -0.00018 0.00000 0.00382 0.00376 -2.92218 D3 -1.17601 -0.00145 0.00000 -0.00162 -0.00158 -1.17759 D4 -2.73942 0.00007 0.00000 -0.02217 -0.02241 -2.76183 D5 0.05989 -0.00001 0.00000 0.00063 0.00067 0.06056 D6 1.80982 -0.00128 0.00000 -0.00482 -0.00467 1.80515 D7 0.01386 -0.00076 0.00000 -0.02299 -0.02295 -0.00909 D8 3.03048 -0.00032 0.00000 -0.02423 -0.02409 3.00639 D9 -2.97290 -0.00087 0.00000 -0.01978 -0.01984 -2.99274 D10 0.04372 -0.00043 0.00000 -0.02103 -0.02099 0.02273 D11 -0.66751 0.00053 0.00000 0.09871 0.09885 -0.56866 D12 2.42016 0.00056 0.00000 0.12278 0.12295 2.54310 D13 2.80593 0.00021 0.00000 0.07411 0.07418 2.88011 D14 -0.38958 0.00024 0.00000 0.09818 0.09827 -0.29131 D15 1.10286 -0.00082 0.00000 0.06227 0.06224 1.16510 D16 -2.09266 -0.00079 0.00000 0.08634 0.08634 -2.00632 D17 1.01741 -0.00127 0.00000 0.07719 0.07681 1.09422 D18 -1.06524 -0.00095 0.00000 0.06671 0.06712 -0.99812 D19 -3.13381 -0.00045 0.00000 0.07646 0.07643 -3.05738 D20 0.22349 -0.00105 0.00000 -0.12956 -0.12959 0.09390 D21 -2.90806 -0.00080 0.00000 -0.14298 -0.14305 -3.05111 D22 -2.86199 -0.00112 0.00000 -0.15472 -0.15472 -3.01672 D23 0.28964 -0.00088 0.00000 -0.16814 -0.16818 0.12146 D24 0.06059 -0.00013 0.00000 -0.02372 -0.02357 0.03702 D25 -3.08148 -0.00013 0.00000 -0.02493 -0.02478 -3.10626 D26 -3.14050 -0.00002 0.00000 0.00344 0.00329 -3.13721 D27 0.00062 -0.00002 0.00000 0.00223 0.00208 0.00270 D28 0.31960 0.00068 0.00000 0.09315 0.09302 0.41262 D29 3.11205 0.00044 0.00000 0.07931 0.07931 -3.09183 D30 -2.83186 0.00044 0.00000 0.10635 0.10624 -2.72562 D31 -0.03941 0.00020 0.00000 0.09252 0.09253 0.05312 D32 3.13325 -0.00007 0.00000 0.00272 0.00272 3.13596 D33 0.00581 -0.00021 0.00000 -0.00039 -0.00040 0.00541 D34 0.00233 0.00020 0.00000 -0.01159 -0.01159 -0.00925 D35 -3.12510 0.00005 0.00000 -0.01471 -0.01471 -3.13981 D36 -0.46430 0.00007 0.00000 -0.01352 -0.01326 -0.47755 D37 2.80339 -0.00038 0.00000 -0.01201 -0.01185 2.79154 D38 3.04086 0.00026 0.00000 0.00099 0.00112 3.04199 D39 0.02537 -0.00019 0.00000 0.00249 0.00253 0.02790 D40 2.04578 -0.00413 0.00000 -0.16741 -0.16741 1.87837 Item Value Threshold Converged? Maximum Force 0.004127 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.277241 0.001800 NO RMS Displacement 0.101523 0.001200 NO Predicted change in Energy=-8.905674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523282 -2.037871 0.518237 2 6 0 0.961831 -1.317796 -0.591138 3 6 0 1.422219 0.085512 -0.407186 4 6 0 0.728086 0.841324 0.668997 5 6 0 -0.226896 0.053396 1.478209 6 6 0 -0.088881 -1.323936 1.568664 7 1 0 2.912520 0.025520 -1.935629 8 1 0 0.514270 -3.122046 0.512384 9 1 0 1.254050 -1.824165 -1.512937 10 6 0 2.417606 0.582685 -1.153166 11 6 0 0.941988 2.143996 0.907436 12 1 0 -0.780261 0.602830 2.240334 13 1 0 -0.554005 -1.872999 2.388023 14 1 0 0.434959 2.695683 1.685430 15 16 0 -1.647550 0.026605 -0.372341 16 8 0 -0.777779 -0.818227 -1.206613 17 8 0 -2.036038 1.391512 -0.508047 18 1 0 2.807378 1.584482 -1.034602 19 1 0 1.628945 2.751916 0.338141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393394 0.000000 3 C 2.484603 1.488310 0.000000 4 C 2.890404 2.510852 1.487025 0.000000 5 C 2.420271 2.752351 2.505060 1.479069 0.000000 6 C 1.409909 2.401828 2.859012 2.482979 1.387182 7 H 3.998437 2.723480 2.135588 3.495907 4.637995 8 H 1.084228 2.161802 3.458093 3.972222 3.400820 9 H 2.169184 1.091566 2.213105 3.484581 3.829542 10 C 3.639967 2.459061 1.339575 2.498330 3.767979 11 C 4.220759 3.772284 2.489219 1.341478 2.462251 12 H 3.411471 3.839390 3.482512 2.191138 1.090378 13 H 2.164216 3.388423 3.943909 3.459242 2.155403 14 H 4.876133 4.644176 3.488082 2.134879 2.731789 15 S 3.125332 2.943493 3.070531 2.718785 2.333132 16 O 2.481008 1.911707 2.509147 2.922268 2.876016 17 O 4.400459 4.041592 3.698019 3.054262 3.001459 18 H 4.555200 3.467841 2.135235 2.788905 4.226731 19 H 4.919043 4.227429 2.776321 2.138078 3.467839 6 7 8 9 10 6 C 0.000000 7 H 4.807235 0.000000 8 H 2.170880 4.653122 0.000000 9 H 3.398523 2.520026 2.516682 0.000000 10 C 4.162456 1.080565 4.485729 2.697448 0.000000 11 C 3.677835 4.056347 5.298133 4.658529 2.976781 12 H 2.154430 5.604336 4.305382 4.910780 4.662896 13 H 1.090486 5.857913 2.493863 4.299877 5.234585 14 H 4.055290 5.136161 5.935343 5.597275 4.056264 15 S 2.832121 4.820592 3.920485 3.625685 4.176649 16 O 2.903874 3.855086 3.151495 2.287811 3.489398 17 O 3.934184 5.328428 5.283706 4.709040 4.572234 18 H 4.860474 1.803681 5.459204 3.776309 1.081471 19 H 4.591044 3.775027 5.981328 4.950511 2.748008 11 12 13 14 15 11 C 0.000000 12 H 2.667949 0.000000 13 H 4.535018 2.490528 0.000000 14 H 1.080144 2.482883 4.727001 0.000000 15 S 3.581464 2.812524 3.524761 3.961722 0.000000 16 O 4.025118 3.728384 3.752869 4.709799 1.471819 17 O 3.382080 3.122914 4.608761 3.552187 1.425591 18 H 2.750317 4.955804 5.913327 3.776469 4.765705 19 H 1.079617 3.747156 5.509730 1.801098 4.320593 16 17 18 19 16 O 0.000000 17 O 2.637073 0.000000 18 H 4.319253 4.875774 0.000000 19 H 4.574332 3.999854 2.153144 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 0.500968 -2.028489 0.571182 2 6 0 0.984983 -1.334168 -0.535704 3 6 0 1.444151 0.071134 -0.364362 4 6 0 0.712530 0.852543 0.667808 5 6 0 -0.276299 0.085739 1.456397 6 6 0 -0.147938 -1.289798 1.581676 7 1 0 2.991787 -0.027262 -1.832651 8 1 0 0.487405 -3.112497 0.588285 9 1 0 1.310159 -1.861413 -1.434475 10 6 0 2.469643 0.548476 -1.081977 11 6 0 0.922861 2.159296 0.886257 12 1 0 -0.856102 0.653517 2.184669 13 1 0 -0.646612 -1.819330 2.394130 14 1 0 0.388758 2.729504 1.632119 15 16 0 -1.624920 0.023991 -0.446473 16 8 0 -0.727480 -0.841809 -1.228292 17 8 0 -2.001883 1.387025 -0.626335 18 1 0 2.858989 1.551203 -0.970050 19 1 0 1.633855 2.752287 0.330900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3143596 1.0965636 0.9240409 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 349.4685940335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998222 0.007717 -0.004582 0.058923 Ang= 6.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.962774624622E-02 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223866 0.000052829 -0.000104181 2 6 -0.000033410 0.000116891 0.000199289 3 6 -0.000085004 -0.000216067 0.000295967 4 6 -0.000200303 -0.000211880 -0.000087177 5 6 0.000095589 -0.000268244 -0.000325557 6 6 0.000163883 0.000228403 0.000280669 7 1 0.000011349 0.000003483 0.000005474 8 1 0.000001386 -0.000020300 -0.000013888 9 1 0.000050445 0.000016360 0.000022535 10 6 -0.000183405 0.000100231 -0.000391437 11 6 0.000259689 0.000023030 0.000341876 12 1 -0.000175350 0.000033020 -0.000157968 13 1 -0.000066162 -0.000006302 -0.000014156 14 1 -0.000012414 0.000002129 -0.000006533 15 16 0.000065138 -0.000112465 -0.000350261 16 8 -0.000218523 0.000116671 0.000321792 17 8 0.000080708 0.000119280 -0.000006438 18 1 0.000021694 -0.000002355 -0.000016419 19 1 0.000000821 0.000025286 0.000006414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391437 RMS 0.000160669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300680 RMS 0.000127170 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 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05327 0.00219 0.00993 0.01083 0.01313 Eigenvalues --- 0.01657 0.01793 0.01921 0.01985 0.02127 Eigenvalues --- 0.02430 0.02875 0.04058 0.04402 0.04553 Eigenvalues --- 0.04850 0.06517 0.07759 0.08228 0.08541 Eigenvalues --- 0.08595 0.10210 0.10467 0.10688 0.10811 Eigenvalues --- 0.10928 0.13686 0.14497 0.14888 0.15665 Eigenvalues --- 0.17894 0.19992 0.26037 0.26390 0.26850 Eigenvalues --- 0.26902 0.27263 0.27935 0.28015 0.28074 Eigenvalues --- 0.31060 0.36999 0.37480 0.39286 0.45816 Eigenvalues --- 0.50261 0.57882 0.60431 0.70877 0.75563 Eigenvalues --- 0.77086 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R18 1 0.77366 -0.20014 0.19387 -0.18956 -0.16918 D11 D30 D37 D4 D12 1 0.16786 -0.16285 0.16110 -0.14244 0.13764 RFO step: Lambda0=3.774270848D-08 Lambda=-1.87570702D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06181139 RMS(Int)= 0.00078704 Iteration 2 RMS(Cart)= 0.00137377 RMS(Int)= 0.00016822 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00016822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63313 -0.00015 0.00000 -0.00185 -0.00176 2.63138 R2 2.66434 -0.00005 0.00000 0.00065 0.00081 2.66516 R3 2.04889 0.00002 0.00000 0.00052 0.00052 2.04941 R4 2.81250 -0.00025 0.00000 -0.00171 -0.00176 2.81074 R5 2.06276 -0.00001 0.00000 0.00030 0.00030 2.06306 R6 3.61260 0.00011 0.00000 0.01660 0.01660 3.62920 R7 2.81007 -0.00004 0.00000 -0.00016 -0.00032 2.80975 R8 2.53143 0.00015 0.00000 0.00098 0.00098 2.53241 R9 2.79503 -0.00017 0.00000 0.00041 0.00032 2.79535 R10 2.53503 0.00015 0.00000 0.00008 0.00008 2.53510 R11 2.62139 -0.00027 0.00000 -0.00059 -0.00053 2.62087 R12 2.06052 0.00000 0.00000 0.00026 0.00026 2.06078 R13 2.06072 0.00002 0.00000 -0.00011 -0.00011 2.06061 R14 2.04197 0.00000 0.00000 0.00008 0.00008 2.04205 R15 2.04368 0.00000 0.00000 0.00008 0.00008 2.04376 R16 2.04118 0.00000 0.00000 -0.00019 -0.00019 2.04099 R17 2.04018 0.00001 0.00000 -0.00004 -0.00004 2.04014 R18 2.78133 -0.00028 0.00000 -0.00206 -0.00206 2.77927 R19 2.69398 0.00009 0.00000 0.00159 0.00159 2.69557 A1 2.05798 0.00000 0.00000 0.00034 0.00020 2.05818 A2 2.11189 -0.00001 0.00000 -0.00058 -0.00051 2.11138 A3 2.10222 0.00000 0.00000 -0.00047 -0.00040 2.10182 A4 2.07855 0.00008 0.00000 0.00750 0.00719 2.08574 A5 2.11399 -0.00010 0.00000 -0.00280 -0.00269 2.11130 A6 1.67596 0.00029 0.00000 0.00253 0.00259 1.67855 A7 2.04762 0.00001 0.00000 -0.00098 -0.00086 2.04676 A8 1.64575 -0.00027 0.00000 -0.01577 -0.01577 1.62998 A9 1.66388 -0.00002 0.00000 0.00096 0.00093 1.66481 A10 2.00898 -0.00011 0.00000 0.00103 0.00025 2.00923 A11 2.10711 -0.00009 0.00000 -0.00115 -0.00082 2.10629 A12 2.16668 0.00019 0.00000 0.00056 0.00089 2.16757 A13 2.01150 -0.00001 0.00000 0.00035 -0.00047 2.01103 A14 2.15050 0.00015 0.00000 0.00289 0.00326 2.15375 A15 2.12118 -0.00014 0.00000 -0.00328 -0.00292 2.11827 A16 2.09483 0.00008 0.00000 -0.00654 -0.00703 2.08780 A17 2.02823 -0.00005 0.00000 0.00071 0.00094 2.02916 A18 2.10044 -0.00004 0.00000 0.00160 0.00178 2.10222 A19 2.09138 -0.00012 0.00000 -0.00295 -0.00314 2.08825 A20 2.08292 0.00006 0.00000 0.00079 0.00089 2.08381 A21 2.10190 0.00005 0.00000 0.00169 0.00178 2.10368 A22 2.15581 -0.00001 0.00000 -0.00030 -0.00030 2.15551 A23 2.15382 0.00003 0.00000 0.00050 0.00050 2.15433 A24 1.97355 -0.00002 0.00000 -0.00020 -0.00020 1.97334 A25 2.15215 -0.00002 0.00000 -0.00037 -0.00037 2.15177 A26 2.15860 0.00003 0.00000 0.00048 0.00048 2.15908 A27 1.97240 -0.00001 0.00000 -0.00011 -0.00011 1.97229 A28 2.28717 -0.00016 0.00000 -0.00730 -0.00730 2.27987 A29 2.10048 0.00030 0.00000 -0.00335 -0.00335 2.09713 D1 0.53862 0.00008 0.00000 -0.00192 -0.00203 0.53659 D2 -2.92218 0.00006 0.00000 0.01137 0.01129 -2.91088 D3 -1.17759 0.00020 0.00000 0.01351 0.01345 -1.16414 D4 -2.76183 -0.00001 0.00000 -0.00699 -0.00704 -2.76886 D5 0.06056 -0.00003 0.00000 0.00629 0.00628 0.06685 D6 1.80515 0.00011 0.00000 0.00843 0.00844 1.81359 D7 -0.00909 0.00001 0.00000 -0.01329 -0.01328 -0.02236 D8 3.00639 -0.00010 0.00000 -0.01740 -0.01731 2.98908 D9 -2.99274 0.00010 0.00000 -0.00824 -0.00828 -3.00103 D10 0.02273 -0.00002 0.00000 -0.01234 -0.01232 0.01042 D11 -0.56866 0.00000 0.00000 0.05080 0.05084 -0.51782 D12 2.54310 0.00006 0.00000 0.06671 0.06675 2.60986 D13 2.88011 0.00004 0.00000 0.03842 0.03841 2.91852 D14 -0.29131 0.00010 0.00000 0.05433 0.05432 -0.23699 D15 1.16510 0.00020 0.00000 0.04589 0.04585 1.21095 D16 -2.00632 0.00026 0.00000 0.06180 0.06176 -1.94456 D17 1.09422 0.00024 0.00000 0.02172 0.02158 1.11581 D18 -0.99812 0.00016 0.00000 0.01633 0.01649 -0.98163 D19 -3.05738 0.00019 0.00000 0.01949 0.01947 -3.03790 D20 0.09390 -0.00011 0.00000 -0.07859 -0.07858 0.01532 D21 -3.05111 -0.00014 0.00000 -0.09223 -0.09224 3.13983 D22 -3.01672 -0.00017 0.00000 -0.09509 -0.09509 -3.11181 D23 0.12146 -0.00020 0.00000 -0.10873 -0.10875 0.01271 D24 0.03702 -0.00004 0.00000 -0.01347 -0.01346 0.02355 D25 -3.10626 -0.00003 0.00000 -0.01357 -0.01356 -3.11982 D26 -3.13721 0.00002 0.00000 0.00394 0.00394 -3.13327 D27 0.00270 0.00003 0.00000 0.00385 0.00384 0.00654 D28 0.41262 0.00020 0.00000 0.06580 0.06580 0.47842 D29 -3.09183 0.00017 0.00000 0.05388 0.05394 -3.03789 D30 -2.72562 0.00023 0.00000 0.07918 0.07914 -2.64647 D31 0.05312 0.00020 0.00000 0.06726 0.06728 0.12040 D32 3.13596 0.00001 0.00000 0.00343 0.00342 3.13939 D33 0.00541 0.00002 0.00000 0.00344 0.00343 0.00885 D34 -0.00925 -0.00003 0.00000 -0.01104 -0.01104 -0.02030 D35 -3.13981 -0.00002 0.00000 -0.01103 -0.01103 3.13235 D36 -0.47755 -0.00013 0.00000 -0.01761 -0.01745 -0.49501 D37 2.79154 -0.00002 0.00000 -0.01339 -0.01330 2.77824 D38 3.04199 -0.00010 0.00000 -0.00490 -0.00480 3.03719 D39 0.02790 0.00002 0.00000 -0.00069 -0.00065 0.02725 D40 1.87837 -0.00019 0.00000 -0.02863 -0.02863 1.84974 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.173438 0.001800 NO RMS Displacement 0.061875 0.001200 NO Predicted change in Energy=-1.009543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539127 -2.035216 0.549284 2 6 0 0.983500 -1.327071 -0.564278 3 6 0 1.411248 0.088992 -0.409044 4 6 0 0.730638 0.838181 0.680094 5 6 0 -0.255499 0.059128 1.460321 6 6 0 -0.107288 -1.315038 1.575222 7 1 0 2.839588 0.055768 -1.996785 8 1 0 0.548115 -3.119616 0.561177 9 1 0 1.292800 -1.846250 -1.473478 10 6 0 2.357326 0.608531 -1.203318 11 6 0 0.990088 2.122775 0.966765 12 1 0 -0.836812 0.615719 2.196194 13 1 0 -0.590762 -1.858340 2.387692 14 1 0 0.493141 2.665811 1.757114 15 16 0 -1.632863 0.022375 -0.413086 16 8 0 -0.759350 -0.848713 -1.213846 17 8 0 -1.990130 1.392324 -0.587198 18 1 0 2.715598 1.625307 -1.116867 19 1 0 1.707260 2.723754 0.428235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392464 0.000000 3 C 2.488221 1.487381 0.000000 4 C 2.882742 2.510123 1.486854 0.000000 5 C 2.418201 2.748757 2.504687 1.479237 0.000000 6 C 1.410340 2.401546 2.866105 2.477847 1.386903 7 H 4.018308 2.722019 2.135927 3.496502 4.640168 8 H 1.084502 2.160885 3.461429 3.963788 3.399804 9 H 2.166863 1.091722 2.211835 3.487129 3.825555 10 C 3.656072 2.458115 1.340096 2.499219 3.771428 11 C 4.203159 3.774331 2.491284 1.341520 2.460431 12 H 3.410715 3.835123 3.481160 2.192018 1.090517 13 H 2.165106 3.387429 3.952452 3.454449 2.156178 14 H 4.853929 4.644612 3.489291 2.134621 2.728249 15 S 3.142830 2.947748 3.044842 2.728867 2.325540 16 O 2.490473 1.920492 2.497697 2.941545 2.868660 17 O 4.408715 4.029654 3.646887 3.052160 2.996446 18 H 4.573020 3.467284 2.136026 2.790825 4.233466 19 H 4.901733 4.232978 2.780401 2.138366 3.466678 6 7 8 9 10 6 C 0.000000 7 H 4.829329 0.000000 8 H 2.171254 4.677294 0.000000 9 H 3.396616 2.506807 2.513133 0.000000 10 C 4.182669 1.080608 4.503973 2.689267 0.000000 11 C 3.659646 4.059038 5.276600 4.669002 2.978512 12 H 2.155373 5.604510 4.306278 4.905408 4.664681 13 H 1.090428 5.886829 2.494798 4.296113 5.260421 14 H 4.029982 5.139056 5.907999 5.606681 4.058539 15 S 2.840673 4.744685 3.946893 3.629834 4.109702 16 O 2.901989 3.792550 3.164991 2.296477 3.440543 17 O 3.943471 5.205718 5.302741 4.695901 4.460304 18 H 4.884839 1.803630 5.479791 3.768718 1.081511 19 H 4.573839 3.779026 5.958714 4.967216 2.749313 11 12 13 14 15 11 C 0.000000 12 H 2.668384 0.000000 13 H 4.513025 2.493628 0.000000 14 H 1.080045 2.482829 4.694722 0.000000 15 S 3.632566 2.791791 3.530924 4.027085 0.000000 16 O 4.079870 3.711998 3.744175 4.769404 1.470727 17 O 3.439485 3.111355 4.623313 3.644750 1.426434 18 H 2.750705 4.961376 5.945566 3.779118 4.687623 19 H 1.079596 3.747238 5.487802 1.800934 4.377407 16 17 18 19 16 O 0.000000 17 O 2.632443 0.000000 18 H 4.266784 4.741172 0.000000 19 H 4.641457 4.058880 2.147248 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 0.430749 -2.052450 0.572401 2 6 0 0.924371 -1.377038 -0.540752 3 6 0 1.419947 0.017363 -0.391242 4 6 0 0.763205 0.808941 0.682457 5 6 0 -0.270615 0.086668 1.455555 6 6 0 -0.192457 -1.292097 1.583607 7 1 0 2.865584 -0.100646 -1.959167 8 1 0 0.385633 -3.135814 0.593220 9 1 0 1.219372 -1.918892 -1.441433 10 6 0 2.401038 0.482316 -1.176820 11 6 0 1.082442 2.081545 0.962176 12 1 0 -0.833133 0.677862 2.178942 13 1 0 -0.712977 -1.803581 2.393840 14 1 0 0.602789 2.655494 1.741286 15 16 0 -1.623394 0.101860 -0.435977 16 8 0 -0.783853 -0.818504 -1.217732 17 8 0 -1.909765 1.486268 -0.626031 18 1 0 2.808274 1.480780 -1.093783 19 1 0 1.835625 2.641441 0.428548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962735 1.1001601 0.9354776 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 349.5170307977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 -0.004820 -0.007803 0.022953 Ang= -2.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954357721935E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000386540 -0.000030315 -0.000187758 2 6 0.000341763 -0.000209578 -0.000093521 3 6 0.000194421 0.000181796 -0.000149240 4 6 0.000183479 0.000352278 0.000036426 5 6 -0.000163391 0.000315570 0.000450122 6 6 -0.000174619 -0.000129835 -0.000213565 7 1 -0.000000269 -0.000012787 0.000007791 8 1 -0.000016844 0.000033266 0.000020006 9 1 0.000107798 0.000030168 0.000015989 10 6 -0.000132962 0.000045125 0.000142969 11 6 -0.000011280 -0.000150760 -0.000159721 12 1 0.000106417 0.000001658 0.000113342 13 1 0.000045193 0.000005087 -0.000009110 14 1 0.000008440 -0.000001688 0.000001190 15 16 -0.000076351 0.000183381 -0.000021856 16 8 -0.000014464 -0.000433829 -0.000088584 17 8 0.000021617 -0.000148292 0.000124687 18 1 -0.000045664 0.000010013 0.000009417 19 1 0.000013256 -0.000041259 0.000001417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450122 RMS 0.000158789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526698 RMS 0.000160080 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 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05898 0.00221 0.00996 0.01119 0.01353 Eigenvalues --- 0.01667 0.01800 0.01923 0.01971 0.02157 Eigenvalues --- 0.02336 0.02868 0.04052 0.04417 0.04565 Eigenvalues --- 0.04895 0.06524 0.07799 0.08238 0.08541 Eigenvalues --- 0.08595 0.10215 0.10458 0.10688 0.10810 Eigenvalues --- 0.10924 0.13709 0.14513 0.14892 0.15743 Eigenvalues --- 0.17903 0.20405 0.26037 0.26406 0.26850 Eigenvalues --- 0.26902 0.27271 0.27935 0.28019 0.28080 Eigenvalues --- 0.31011 0.36979 0.37525 0.39279 0.45805 Eigenvalues --- 0.50272 0.57918 0.60474 0.70869 0.75563 Eigenvalues --- 0.77085 Eigenvectors required to have negative eigenvalues: R6 D28 D1 D36 R18 1 -0.78207 0.18725 0.18466 -0.17901 0.16730 D11 D37 D30 D4 R2 1 -0.16198 -0.15380 0.15122 0.13955 -0.13384 RFO step: Lambda0=1.928137278D-07 Lambda=-1.65044667D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00388363 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63138 0.00001 0.00000 0.00074 0.00074 2.63212 R2 2.66516 0.00024 0.00000 -0.00058 -0.00058 2.66458 R3 2.04941 -0.00003 0.00000 -0.00013 -0.00013 2.04928 R4 2.81074 0.00035 0.00000 0.00061 0.00061 2.81135 R5 2.06306 0.00000 0.00000 -0.00002 -0.00002 2.06303 R6 3.62920 -0.00004 0.00000 -0.00526 -0.00526 3.62394 R7 2.80975 0.00010 0.00000 0.00024 0.00024 2.80999 R8 2.53241 -0.00020 0.00000 -0.00022 -0.00022 2.53219 R9 2.79535 0.00023 0.00000 0.00032 0.00033 2.79568 R10 2.53510 -0.00022 0.00000 -0.00027 -0.00027 2.53483 R11 2.62087 0.00030 0.00000 0.00062 0.00062 2.62148 R12 2.06078 0.00002 0.00000 -0.00015 -0.00015 2.06063 R13 2.06061 -0.00003 0.00000 -0.00001 -0.00001 2.06060 R14 2.04205 0.00000 0.00000 0.00003 0.00003 2.04208 R15 2.04376 0.00000 0.00000 0.00009 0.00009 2.04385 R16 2.04099 0.00000 0.00000 -0.00002 -0.00002 2.04097 R17 2.04014 -0.00001 0.00000 0.00001 0.00001 2.04015 R18 2.77927 0.00011 0.00000 0.00143 0.00143 2.78070 R19 2.69557 -0.00016 0.00000 -0.00026 -0.00026 2.69531 A1 2.05818 0.00003 0.00000 0.00051 0.00051 2.05869 A2 2.11138 0.00000 0.00000 -0.00018 -0.00018 2.11119 A3 2.10182 0.00000 0.00000 -0.00008 -0.00008 2.10174 A4 2.08574 -0.00014 0.00000 0.00058 0.00057 2.08631 A5 2.11130 0.00019 0.00000 0.00014 0.00015 2.11145 A6 1.67855 -0.00053 0.00000 -0.00515 -0.00515 1.67340 A7 2.04676 -0.00003 0.00000 -0.00096 -0.00097 2.04580 A8 1.62998 0.00052 0.00000 0.00274 0.00274 1.63272 A9 1.66481 -0.00003 0.00000 0.00339 0.00339 1.66820 A10 2.00923 0.00021 0.00000 0.00085 0.00085 2.01008 A11 2.10629 0.00008 0.00000 0.00044 0.00044 2.10673 A12 2.16757 -0.00030 0.00000 -0.00127 -0.00127 2.16630 A13 2.01103 0.00002 0.00000 0.00040 0.00040 2.01144 A14 2.15375 -0.00020 0.00000 -0.00101 -0.00101 2.15275 A15 2.11827 0.00018 0.00000 0.00062 0.00062 2.11889 A16 2.08780 -0.00019 0.00000 0.00020 0.00020 2.08800 A17 2.02916 0.00010 0.00000 -0.00015 -0.00015 2.02901 A18 2.10222 0.00010 0.00000 -0.00006 -0.00006 2.10217 A19 2.08825 0.00021 0.00000 0.00111 0.00110 2.08935 A20 2.08381 -0.00011 0.00000 -0.00029 -0.00029 2.08352 A21 2.10368 -0.00008 0.00000 -0.00056 -0.00056 2.10312 A22 2.15551 0.00001 0.00000 0.00010 0.00010 2.15562 A23 2.15433 -0.00004 0.00000 -0.00033 -0.00033 2.15400 A24 1.97334 0.00003 0.00000 0.00022 0.00022 1.97357 A25 2.15177 0.00003 0.00000 0.00016 0.00016 2.15193 A26 2.15908 -0.00005 0.00000 -0.00025 -0.00025 2.15883 A27 1.97229 0.00002 0.00000 0.00009 0.00009 1.97238 A28 2.27987 0.00026 0.00000 0.00137 0.00137 2.28124 A29 2.09713 -0.00025 0.00000 -0.00128 -0.00128 2.09585 D1 0.53659 -0.00015 0.00000 -0.00442 -0.00443 0.53217 D2 -2.91088 -0.00009 0.00000 -0.00552 -0.00552 -2.91641 D3 -1.16414 -0.00041 0.00000 -0.00471 -0.00471 -1.16885 D4 -2.76886 -0.00002 0.00000 -0.00271 -0.00271 -2.77158 D5 0.06685 0.00003 0.00000 -0.00381 -0.00381 0.06303 D6 1.81359 -0.00029 0.00000 -0.00300 -0.00300 1.81060 D7 -0.02236 -0.00011 0.00000 -0.00007 -0.00007 -0.02243 D8 2.98908 0.00009 0.00000 0.00211 0.00211 2.99119 D9 -3.00103 -0.00023 0.00000 -0.00176 -0.00176 -3.00279 D10 0.01042 -0.00003 0.00000 0.00042 0.00042 0.01084 D11 -0.51782 0.00021 0.00000 0.00518 0.00518 -0.51264 D12 2.60986 0.00015 0.00000 0.00662 0.00662 2.61648 D13 2.91852 0.00011 0.00000 0.00606 0.00606 2.92458 D14 -0.23699 0.00006 0.00000 0.00750 0.00750 -0.22949 D15 1.21095 -0.00012 0.00000 0.00090 0.00090 1.21185 D16 -1.94456 -0.00018 0.00000 0.00234 0.00234 -1.94222 D17 1.11581 -0.00019 0.00000 0.00481 0.00481 1.12061 D18 -0.98163 -0.00006 0.00000 0.00446 0.00447 -0.97716 D19 -3.03790 -0.00009 0.00000 0.00467 0.00466 -3.03324 D20 0.01532 -0.00011 0.00000 -0.00165 -0.00165 0.01367 D21 3.13983 -0.00011 0.00000 -0.00073 -0.00073 3.13911 D22 -3.11181 -0.00006 0.00000 -0.00317 -0.00317 -3.11497 D23 0.01271 -0.00006 0.00000 -0.00224 -0.00224 0.01047 D24 0.02355 0.00002 0.00000 -0.00178 -0.00178 0.02178 D25 -3.11982 0.00000 0.00000 -0.00210 -0.00210 -3.12192 D26 -3.13327 -0.00003 0.00000 -0.00018 -0.00018 -3.13346 D27 0.00654 -0.00005 0.00000 -0.00051 -0.00051 0.00604 D28 0.47842 -0.00015 0.00000 -0.00267 -0.00267 0.47575 D29 -3.03789 -0.00010 0.00000 -0.00272 -0.00272 -3.04061 D30 -2.64647 -0.00014 0.00000 -0.00356 -0.00356 -2.65003 D31 0.12040 -0.00009 0.00000 -0.00361 -0.00361 0.11679 D32 3.13939 0.00001 0.00000 -0.00056 -0.00056 3.13883 D33 0.00885 -0.00002 0.00000 -0.00124 -0.00124 0.00761 D34 -0.02030 0.00000 0.00000 0.00042 0.00042 -0.01988 D35 3.13235 -0.00002 0.00000 -0.00026 -0.00026 3.13208 D36 -0.49501 0.00022 0.00000 0.00360 0.00361 -0.49140 D37 2.77824 0.00002 0.00000 0.00137 0.00138 2.77962 D38 3.03719 0.00017 0.00000 0.00368 0.00368 3.04086 D39 0.02725 -0.00003 0.00000 0.00145 0.00145 0.02869 D40 1.84974 -0.00009 0.00000 -0.00484 -0.00484 1.84490 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.013183 0.001800 NO RMS Displacement 0.003882 0.001200 NO Predicted change in Energy=-8.155820D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535453 -2.035119 0.548328 2 6 0 0.984388 -1.327144 -0.564004 3 6 0 1.411219 0.089500 -0.408450 4 6 0 0.731579 0.838721 0.681444 5 6 0 -0.255293 0.060504 1.461903 6 6 0 -0.110655 -1.314619 1.573815 7 1 0 2.837329 0.059503 -1.998210 8 1 0 0.542538 -3.119471 0.559643 9 1 0 1.298712 -1.846547 -1.471337 10 6 0 2.354869 0.611121 -1.204047 11 6 0 0.992473 2.123089 0.967142 12 1 0 -0.833662 0.617141 2.199940 13 1 0 -0.595463 -1.857854 2.385529 14 1 0 0.496591 2.667271 1.757360 15 16 0 -1.630789 0.018252 -0.413620 16 8 0 -0.757516 -0.855690 -1.212924 17 8 0 -1.987045 1.388244 -0.588323 18 1 0 2.710511 1.628914 -1.118087 19 1 0 1.710488 2.722607 0.428093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392858 0.000000 3 C 2.489256 1.487704 0.000000 4 C 2.883599 2.511180 1.486981 0.000000 5 C 2.418994 2.750758 2.505258 1.479410 0.000000 6 C 1.410035 2.401988 2.866535 2.478419 1.387230 7 H 4.021309 2.722706 2.135890 3.495985 4.640763 8 H 1.084435 2.161076 3.462558 3.964576 3.400419 9 H 2.167296 1.091711 2.211485 3.488090 3.828272 10 C 3.658370 2.458606 1.339977 2.498389 3.771393 11 C 4.204160 3.774730 2.490599 1.341376 2.460887 12 H 3.411272 3.837308 3.481607 2.192009 1.090438 13 H 2.164649 3.387821 3.952883 3.454919 2.156131 14 H 4.855485 4.645646 3.488865 2.134574 2.729077 15 S 3.135966 2.944802 3.042846 2.730040 2.326233 16 O 2.482908 1.917706 2.498794 2.945685 2.871643 17 O 4.401635 4.025337 3.642429 3.050442 2.994209 18 H 4.575254 3.467678 2.135776 2.789066 4.232286 19 H 4.902154 4.232252 2.778960 2.138100 3.466965 6 7 8 9 10 6 C 0.000000 7 H 4.830961 0.000000 8 H 2.170875 4.681298 0.000000 9 H 3.397384 2.505587 2.513367 0.000000 10 C 4.183754 1.080622 4.506935 2.688316 0.000000 11 C 3.660981 4.056500 5.277588 4.668830 2.975942 12 H 2.155566 5.604604 4.306596 4.908671 4.664106 13 H 1.090424 5.888760 2.494110 4.296911 5.261688 14 H 4.032106 5.136517 5.909570 5.607356 4.055968 15 S 2.835005 4.740960 3.939022 3.630181 4.106305 16 O 2.897406 3.791722 3.155446 2.297095 3.440719 17 O 3.937150 5.198838 5.294914 4.694655 4.453679 18 H 4.885663 1.803816 5.482887 3.767864 1.081561 19 H 4.574760 3.774764 5.959135 4.965336 2.745447 11 12 13 14 15 11 C 0.000000 12 H 2.668790 0.000000 13 H 4.514563 2.493348 0.000000 14 H 1.080036 2.483643 4.697227 0.000000 15 S 3.635705 2.797280 3.525183 4.031899 0.000000 16 O 4.085128 3.717885 3.738912 4.775628 1.471484 17 O 3.440494 3.114371 4.617083 3.647820 1.426296 18 H 2.746641 4.959248 5.946625 3.774628 4.683737 19 H 1.079602 3.747682 5.489043 1.800988 4.380200 16 17 18 19 16 O 0.000000 17 O 2.633839 0.000000 18 H 4.267254 4.733455 0.000000 19 H 4.646309 4.060219 2.141700 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 0.395246 -2.055475 0.577587 2 6 0 0.904104 -1.391328 -0.535977 3 6 0 1.419849 -0.003543 -0.389963 4 6 0 0.775672 0.801016 0.681873 5 6 0 -0.270035 0.097661 1.456755 6 6 0 -0.216471 -1.282513 1.585819 7 1 0 2.862257 -0.144711 -1.958898 8 1 0 0.331785 -3.137800 0.600921 9 1 0 1.196228 -1.940744 -1.432993 10 6 0 2.405979 0.446390 -1.177774 11 6 0 1.115511 2.069103 0.957109 12 1 0 -0.820930 0.699312 2.180346 13 1 0 -0.746388 -1.783530 2.396494 14 1 0 0.645411 2.653606 1.734180 15 16 0 -1.620024 0.122258 -0.437522 16 8 0 -0.794643 -0.815832 -1.214696 17 8 0 -1.884229 1.510268 -0.632313 18 1 0 2.825741 1.439972 -1.097969 19 1 0 1.878107 2.614423 0.421747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956207 1.1015876 0.9363352 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 349.5536179478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.001675 0.000372 0.007368 Ang= 0.87 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) = 0.953542320684E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022980 -0.000003343 0.000017437 2 6 0.000013550 0.000008664 -0.000007493 3 6 -0.000005283 -0.000000141 0.000002202 4 6 0.000005622 -0.000009354 0.000005237 5 6 -0.000001355 0.000010276 -0.000019774 6 6 0.000008433 -0.000018091 0.000000563 7 1 0.000000294 -0.000000006 0.000000047 8 1 0.000001273 -0.000001244 0.000000753 9 1 0.000006532 -0.000004932 0.000003787 10 6 -0.000003327 0.000002092 -0.000006568 11 6 -0.000002451 0.000003725 -0.000000523 12 1 0.000001302 -0.000000811 0.000000379 13 1 0.000001304 -0.000000237 0.000001467 14 1 0.000000054 0.000000137 0.000000081 15 16 -0.000025311 0.000009371 0.000020565 16 8 0.000019974 -0.000000006 -0.000017018 17 8 0.000002772 0.000002900 -0.000000286 18 1 -0.000000123 0.000000311 -0.000000788 19 1 -0.000000280 0.000000688 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025311 RMS 0.000008647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031679 RMS 0.000005968 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 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06519 0.00200 0.00976 0.01103 0.01342 Eigenvalues --- 0.01666 0.01789 0.01916 0.01972 0.02120 Eigenvalues --- 0.02309 0.02865 0.04065 0.04427 0.04563 Eigenvalues --- 0.05416 0.06558 0.07822 0.08229 0.08541 Eigenvalues --- 0.08596 0.10227 0.10458 0.10689 0.10811 Eigenvalues --- 0.10924 0.13720 0.14551 0.14892 0.15776 Eigenvalues --- 0.17939 0.20751 0.26040 0.26410 0.26850 Eigenvalues --- 0.26902 0.27276 0.27935 0.28023 0.28089 Eigenvalues --- 0.31163 0.36980 0.37550 0.39285 0.45819 Eigenvalues --- 0.50288 0.57939 0.60541 0.70835 0.75563 Eigenvalues --- 0.77081 Eigenvectors required to have negative eigenvalues: R6 D28 R18 D36 D1 1 -0.77829 0.19002 0.18294 -0.18141 0.17667 D37 D11 D30 R2 D4 1 -0.15496 -0.15412 0.14825 -0.14167 0.13972 RFO step: Lambda0=1.080227026D-09 Lambda=-4.45669211D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060815 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63212 0.00002 0.00000 0.00002 0.00002 2.63214 R2 2.66458 -0.00001 0.00000 -0.00004 -0.00004 2.66454 R3 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R4 2.81135 -0.00001 0.00000 -0.00003 -0.00003 2.81133 R5 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R6 3.62394 0.00000 0.00000 0.00016 0.00016 3.62409 R7 2.80999 -0.00001 0.00000 -0.00002 -0.00002 2.80997 R8 2.53219 0.00000 0.00000 0.00001 0.00001 2.53220 R9 2.79568 0.00000 0.00000 -0.00001 -0.00001 2.79567 R10 2.53483 0.00000 0.00000 0.00001 0.00001 2.53484 R11 2.62148 0.00001 0.00000 0.00002 0.00002 2.62151 R12 2.06063 0.00000 0.00000 0.00001 0.00001 2.06063 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78070 0.00003 0.00000 0.00008 0.00008 2.78078 R19 2.69531 0.00000 0.00000 0.00003 0.00003 2.69534 A1 2.05869 0.00000 0.00000 0.00002 0.00002 2.05871 A2 2.11119 0.00000 0.00000 -0.00002 -0.00002 2.11117 A3 2.10174 0.00000 0.00000 0.00002 0.00002 2.10176 A4 2.08631 0.00001 0.00000 0.00016 0.00016 2.08647 A5 2.11145 0.00000 0.00000 -0.00012 -0.00012 2.11133 A6 1.67340 0.00000 0.00000 -0.00003 -0.00003 1.67337 A7 2.04580 0.00000 0.00000 -0.00003 -0.00003 2.04577 A8 1.63272 -0.00002 0.00000 -0.00034 -0.00034 1.63238 A9 1.66820 0.00001 0.00000 0.00035 0.00035 1.66855 A10 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A11 2.10673 0.00000 0.00000 0.00001 0.00001 2.10674 A12 2.16630 0.00000 0.00000 0.00001 0.00001 2.16630 A13 2.01144 0.00000 0.00000 0.00000 0.00000 2.01143 A14 2.15275 0.00000 0.00000 0.00002 0.00002 2.15277 A15 2.11889 0.00000 0.00000 -0.00001 -0.00001 2.11887 A16 2.08800 0.00001 0.00000 -0.00001 -0.00001 2.08798 A17 2.02901 0.00000 0.00000 -0.00003 -0.00003 2.02898 A18 2.10217 0.00000 0.00000 -0.00005 -0.00005 2.10212 A19 2.08935 -0.00001 0.00000 -0.00005 -0.00005 2.08930 A20 2.08352 0.00000 0.00000 0.00004 0.00004 2.08356 A21 2.10312 0.00000 0.00000 0.00001 0.00001 2.10313 A22 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28124 -0.00001 0.00000 -0.00016 -0.00016 2.28108 A29 2.09585 0.00000 0.00000 0.00005 0.00005 2.09590 D1 0.53217 -0.00001 0.00000 -0.00032 -0.00032 0.53184 D2 -2.91641 0.00000 0.00000 -0.00030 -0.00030 -2.91671 D3 -1.16885 0.00001 0.00000 0.00007 0.00007 -1.16878 D4 -2.77158 0.00000 0.00000 -0.00021 -0.00021 -2.77179 D5 0.06303 0.00000 0.00000 -0.00019 -0.00019 0.06284 D6 1.81060 0.00001 0.00000 0.00018 0.00018 1.81077 D7 -0.02243 0.00001 0.00000 0.00006 0.00006 -0.02238 D8 2.99119 0.00000 0.00000 0.00006 0.00006 2.99125 D9 -3.00279 0.00000 0.00000 -0.00005 -0.00005 -3.00284 D10 0.01084 0.00000 0.00000 -0.00005 -0.00005 0.01079 D11 -0.51264 0.00000 0.00000 0.00071 0.00071 -0.51193 D12 2.61648 0.00001 0.00000 0.00106 0.00106 2.61754 D13 2.92458 0.00000 0.00000 0.00070 0.00070 2.92528 D14 -0.22949 0.00000 0.00000 0.00106 0.00106 -0.22843 D15 1.21185 0.00000 0.00000 0.00049 0.00049 1.21234 D16 -1.94222 0.00000 0.00000 0.00085 0.00085 -1.94137 D17 1.12061 0.00000 0.00000 0.00000 0.00000 1.12062 D18 -0.97716 -0.00001 0.00000 -0.00010 -0.00010 -0.97726 D19 -3.03324 -0.00001 0.00000 -0.00006 -0.00006 -3.03331 D20 0.01367 0.00000 0.00000 -0.00078 -0.00078 0.01289 D21 3.13911 0.00000 0.00000 -0.00064 -0.00064 3.13847 D22 -3.11497 0.00000 0.00000 -0.00115 -0.00115 -3.11612 D23 0.01047 0.00000 0.00000 -0.00101 -0.00101 0.00946 D24 0.02178 0.00000 0.00000 -0.00029 -0.00029 0.02148 D25 -3.12192 0.00000 0.00000 -0.00030 -0.00030 -3.12222 D26 -3.13346 0.00000 0.00000 0.00010 0.00010 -3.13336 D27 0.00604 0.00000 0.00000 0.00009 0.00009 0.00613 D28 0.47575 0.00000 0.00000 0.00054 0.00054 0.47630 D29 -3.04061 0.00000 0.00000 0.00027 0.00027 -3.04034 D30 -2.65003 0.00000 0.00000 0.00041 0.00041 -2.64962 D31 0.11679 0.00000 0.00000 0.00014 0.00014 0.11692 D32 3.13883 0.00000 0.00000 -0.00011 -0.00011 3.13872 D33 0.00761 0.00000 0.00000 -0.00016 -0.00016 0.00745 D34 -0.01988 0.00000 0.00000 0.00004 0.00004 -0.01984 D35 3.13208 0.00000 0.00000 -0.00001 -0.00001 3.13207 D36 -0.49140 0.00000 0.00000 -0.00015 -0.00015 -0.49155 D37 2.77962 0.00000 0.00000 -0.00015 -0.00015 2.77946 D38 3.04086 0.00000 0.00000 0.00013 0.00013 3.04099 D39 0.02869 0.00000 0.00000 0.00013 0.00013 0.02882 D40 1.84490 -0.00001 0.00000 -0.00020 -0.00020 1.84470 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002073 0.001800 NO RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-2.174332D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535436 -2.035180 0.548595 2 6 0 0.984711 -1.327285 -0.563666 3 6 0 1.411213 0.089474 -0.408386 4 6 0 0.731680 0.838618 0.681616 5 6 0 -0.255509 0.060496 1.461759 6 6 0 -0.110917 -1.314628 1.573862 7 1 0 2.836537 0.059834 -1.998865 8 1 0 0.542576 -3.119535 0.559991 9 1 0 1.299500 -1.846885 -1.470729 10 6 0 2.354217 0.611384 -1.204571 11 6 0 0.992804 2.122879 0.967596 12 1 0 -0.833964 0.617196 2.199686 13 1 0 -0.595927 -1.857775 2.385515 14 1 0 0.496917 2.667019 1.757839 15 16 0 -1.630545 0.018360 -0.413948 16 8 0 -0.757093 -0.855700 -1.213002 17 8 0 -1.986383 1.388447 -0.588892 18 1 0 2.709413 1.629367 -1.118999 19 1 0 1.711058 2.722335 0.428798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392870 0.000000 3 C 2.489367 1.487690 0.000000 4 C 2.883560 2.511153 1.486973 0.000000 5 C 2.418950 2.750714 2.505244 1.479405 0.000000 6 C 1.410014 2.401996 2.866652 2.478416 1.387243 7 H 4.021654 2.722712 2.135896 3.495985 4.640762 8 H 1.084438 2.161075 3.462661 3.964533 3.400400 9 H 2.167237 1.091714 2.211456 3.488114 3.828269 10 C 3.658668 2.458607 1.339984 2.498392 3.771401 11 C 4.204070 3.774714 2.490609 1.341379 2.460876 12 H 3.411225 3.837277 3.481573 2.191986 1.090440 13 H 2.164655 3.387846 3.953008 3.454902 2.156148 14 H 4.855350 4.645621 3.488869 2.134577 2.729060 15 S 3.136079 2.944952 3.042594 2.730054 2.326107 16 O 2.482948 1.917788 2.498462 2.945631 2.871472 17 O 4.401667 4.025325 3.641919 3.050307 2.994086 18 H 4.575582 3.467678 2.135783 2.789073 4.232309 19 H 4.902079 4.232256 2.778983 2.138104 3.466956 6 7 8 9 10 6 C 0.000000 7 H 4.831254 0.000000 8 H 2.170869 4.681708 0.000000 9 H 3.397368 2.505392 2.513244 0.000000 10 C 4.184029 1.080623 4.507269 2.688188 0.000000 11 C 3.660904 4.056526 5.277476 4.668889 2.975965 12 H 2.155551 5.604557 4.306578 4.908697 4.664064 13 H 1.090423 5.889128 2.494146 4.296903 5.262016 14 H 4.031975 5.136542 5.909410 5.607416 4.055991 15 S 2.835052 4.740096 3.939213 3.630577 4.105495 16 O 2.897373 3.790774 3.155565 2.297487 3.439863 17 O 3.937194 5.197480 5.295042 4.694895 4.452381 18 H 4.885988 1.803818 5.483271 3.767745 1.081562 19 H 4.574695 3.774807 5.959027 4.965416 2.745480 11 12 13 14 15 11 C 0.000000 12 H 2.668746 0.000000 13 H 4.514440 2.493327 0.000000 14 H 1.080035 2.483595 4.697025 0.000000 15 S 3.635880 2.797182 3.525239 4.032139 0.000000 16 O 4.085228 3.717764 3.738910 4.775771 1.471526 17 O 3.440582 3.114332 4.617188 3.648105 1.426311 18 H 2.746667 4.959202 5.947021 3.774660 4.682700 19 H 1.079601 3.747638 5.488928 1.800985 4.380412 16 17 18 19 16 O 0.000000 17 O 2.633793 0.000000 18 H 4.266271 4.731761 0.000000 19 H 4.646463 4.060298 2.141721 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 0.394735 -2.055803 0.577250 2 6 0 0.903957 -1.391523 -0.536083 3 6 0 1.419694 -0.003759 -0.389973 4 6 0 0.775895 0.800524 0.682286 5 6 0 -0.270192 0.097265 1.456733 6 6 0 -0.216956 -1.282957 1.585557 7 1 0 2.861167 -0.144350 -1.959828 8 1 0 0.331100 -3.138127 0.600339 9 1 0 1.196324 -1.940947 -1.433019 10 6 0 2.405225 0.446532 -1.178342 11 6 0 1.116248 2.068336 0.958165 12 1 0 -0.820968 0.698878 2.180452 13 1 0 -0.747094 -1.784010 2.396064 14 1 0 0.646341 2.652658 1.735487 15 16 0 -1.619893 0.122816 -0.437582 16 8 0 -0.794621 -0.815337 -1.214873 17 8 0 -1.883397 1.511006 -0.632155 18 1 0 2.824779 1.440213 -1.098669 19 1 0 1.879139 2.613584 0.423150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954376 1.1017057 0.9364860 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 349.5566848692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000146 -0.000005 0.000123 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540461546E-02 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007933 -0.000001331 0.000008233 2 6 0.000008633 0.000000138 0.000000006 3 6 0.000000745 0.000002716 -0.000001946 4 6 0.000001341 0.000003853 -0.000002942 5 6 -0.000003094 0.000011884 -0.000000072 6 6 -0.000000391 -0.000011890 -0.000004015 7 1 -0.000000282 0.000000113 -0.000000183 8 1 0.000001308 -0.000000260 0.000000930 9 1 -0.000006171 0.000000482 -0.000002946 10 6 0.000000368 0.000000237 0.000001642 11 6 0.000001692 -0.000001316 0.000001119 12 1 -0.000002225 0.000000440 -0.000000046 13 1 0.000001088 -0.000000135 0.000000360 14 1 0.000000018 -0.000000038 0.000000063 15 16 0.000000731 -0.000001802 0.000011875 16 8 0.000004874 -0.000003519 -0.000012572 17 8 -0.000000476 0.000000528 0.000000806 18 1 0.000000289 -0.000000284 0.000000090 19 1 -0.000000515 0.000000185 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012572 RMS 0.000004100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026219 RMS 0.000003975 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 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06245 0.00124 0.01023 0.01130 0.01280 Eigenvalues --- 0.01650 0.01753 0.01915 0.01974 0.02047 Eigenvalues --- 0.02338 0.02864 0.04033 0.04421 0.04561 Eigenvalues --- 0.05223 0.06574 0.07793 0.08214 0.08540 Eigenvalues --- 0.08596 0.10214 0.10458 0.10688 0.10810 Eigenvalues --- 0.10924 0.13726 0.14554 0.14892 0.15796 Eigenvalues --- 0.17932 0.20946 0.26039 0.26402 0.26850 Eigenvalues --- 0.26902 0.27267 0.27935 0.28024 0.28095 Eigenvalues --- 0.30819 0.36988 0.37518 0.39293 0.45806 Eigenvalues --- 0.50299 0.57934 0.60663 0.70799 0.75562 Eigenvalues --- 0.77077 Eigenvectors required to have negative eigenvalues: R6 D28 R18 D36 D1 1 -0.78925 0.19150 0.18015 -0.17935 0.17362 D37 D11 R2 D30 R1 1 -0.14989 -0.14713 -0.14146 0.13961 0.13261 RFO step: Lambda0=1.424309566D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012004 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63214 0.00001 0.00000 0.00000 0.00000 2.63214 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81133 0.00000 0.00000 0.00000 0.00000 2.81133 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62409 -0.00001 0.00000 0.00011 0.00011 3.62421 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R10 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62151 0.00001 0.00000 0.00001 0.00001 2.62152 R12 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78078 0.00001 0.00000 0.00000 0.00000 2.78078 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A2 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A3 2.10176 0.00000 0.00000 0.00000 0.00000 2.10175 A4 2.08647 0.00000 0.00000 0.00001 0.00001 2.08648 A5 2.11133 0.00000 0.00000 0.00002 0.00002 2.11135 A6 1.67337 -0.00001 0.00000 0.00002 0.00002 1.67339 A7 2.04577 0.00000 0.00000 0.00002 0.00002 2.04579 A8 1.63238 0.00000 0.00000 -0.00002 -0.00002 1.63236 A9 1.66855 0.00000 0.00000 -0.00016 -0.00016 1.66839 A10 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A12 2.16630 0.00000 0.00000 -0.00001 -0.00001 2.16630 A13 2.01143 0.00000 0.00000 0.00000 0.00000 2.01143 A14 2.15277 0.00000 0.00000 0.00001 0.00001 2.15278 A15 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11886 A16 2.08798 0.00000 0.00000 -0.00002 -0.00002 2.08796 A17 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A18 2.10212 0.00000 0.00000 0.00001 0.00001 2.10213 A19 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A20 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A21 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28108 0.00000 0.00000 0.00001 0.00001 2.28109 A29 2.09590 -0.00003 0.00000 -0.00010 -0.00010 2.09580 D1 0.53184 0.00000 0.00000 -0.00002 -0.00002 0.53182 D2 -2.91671 0.00000 0.00000 0.00016 0.00016 -2.91655 D3 -1.16878 0.00000 0.00000 -0.00001 -0.00001 -1.16879 D4 -2.77179 0.00000 0.00000 -0.00001 -0.00001 -2.77180 D5 0.06284 0.00000 0.00000 0.00017 0.00017 0.06301 D6 1.81077 0.00000 0.00000 0.00000 0.00000 1.81077 D7 -0.02238 0.00000 0.00000 0.00000 0.00000 -0.02238 D8 2.99125 0.00000 0.00000 0.00000 0.00000 2.99125 D9 -3.00284 0.00000 0.00000 -0.00001 -0.00001 -3.00285 D10 0.01079 0.00000 0.00000 -0.00002 -0.00002 0.01078 D11 -0.51193 0.00000 0.00000 0.00009 0.00009 -0.51185 D12 2.61754 0.00000 0.00000 0.00010 0.00010 2.61764 D13 2.92528 0.00000 0.00000 -0.00009 -0.00009 2.92519 D14 -0.22843 0.00000 0.00000 -0.00008 -0.00008 -0.22851 D15 1.21234 -0.00001 0.00000 0.00010 0.00010 1.21244 D16 -1.94137 -0.00001 0.00000 0.00011 0.00011 -1.94126 D17 1.12062 -0.00001 0.00000 -0.00018 -0.00018 1.12044 D18 -0.97726 -0.00001 0.00000 -0.00018 -0.00018 -0.97745 D19 -3.03331 -0.00001 0.00000 -0.00018 -0.00018 -3.03349 D20 0.01289 0.00000 0.00000 -0.00012 -0.00012 0.01277 D21 3.13847 0.00000 0.00000 -0.00017 -0.00017 3.13829 D22 -3.11612 0.00000 0.00000 -0.00013 -0.00013 -3.11624 D23 0.00946 0.00000 0.00000 -0.00018 -0.00018 0.00927 D24 0.02148 0.00000 0.00000 0.00000 0.00000 0.02148 D25 -3.12222 0.00000 0.00000 0.00000 0.00000 -3.12222 D26 -3.13336 0.00000 0.00000 0.00001 0.00001 -3.13335 D27 0.00613 0.00000 0.00000 0.00001 0.00001 0.00614 D28 0.47630 0.00000 0.00000 0.00009 0.00009 0.47639 D29 -3.04034 0.00000 0.00000 0.00011 0.00011 -3.04023 D30 -2.64962 0.00000 0.00000 0.00015 0.00015 -2.64947 D31 0.11692 0.00000 0.00000 0.00017 0.00017 0.11709 D32 3.13872 0.00000 0.00000 0.00003 0.00003 3.13875 D33 0.00745 0.00000 0.00000 0.00004 0.00004 0.00749 D34 -0.01984 0.00000 0.00000 -0.00003 -0.00003 -0.01987 D35 3.13207 0.00000 0.00000 -0.00002 -0.00002 3.13205 D36 -0.49155 0.00000 0.00000 -0.00003 -0.00003 -0.49158 D37 2.77946 0.00000 0.00000 -0.00003 -0.00003 2.77943 D38 3.04099 0.00000 0.00000 -0.00005 -0.00005 3.04094 D39 0.02882 0.00000 0.00000 -0.00005 -0.00005 0.02877 D40 1.84470 0.00000 0.00000 0.00022 0.00022 1.84491 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000393 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-3.501406D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,16) 1.9178 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0806 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0816 -DE/DX = 0.0 ! ! R16 R(11,14) 1.08 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0796 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9556 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.9611 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4218 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5458 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9702 -DE/DX = 0.0 ! ! A6 A(1,2,16) 95.877 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2139 -DE/DX = 0.0 ! ! A8 A(3,2,16) 93.5284 -DE/DX = 0.0 ! ! A9 A(9,2,16) 95.6011 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1685 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7076 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1199 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2465 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3446 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4024 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6326 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.252 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.4425 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.708 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3792 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.5005 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.5076 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.4151 -DE/DX = 0.0 ! ! A24 A(7,10,18) 113.0772 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.2969 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.6917 -DE/DX = 0.0 ! ! A27 A(14,11,19) 113.0091 -DE/DX = 0.0 ! ! A28 A(16,15,17) 130.6963 -DE/DX = 0.0 ! ! A29 A(2,16,15) 120.0864 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.4725 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -167.1151 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -66.9661 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -158.8118 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 3.6006 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) 103.7496 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.2821 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 171.3862 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -172.0499 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.6183 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -29.3315 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 149.9742 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 167.6063 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -13.088 -DE/DX = 0.0 ! ! D15 D(16,2,3,4) 69.462 -DE/DX = 0.0 ! ! D16 D(16,2,3,10) -111.2324 -DE/DX = 0.0 ! ! D17 D(1,2,16,15) 64.2065 -DE/DX = 0.0 ! ! D18 D(3,2,16,15) -55.993 -DE/DX = 0.0 ! ! D19 D(9,2,16,15) -173.7956 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.7384 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.8208 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -178.5404 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 0.542 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 1.231 -DE/DX = 0.0 ! ! D25 D(2,3,10,18) -178.8898 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.5281 -DE/DX = 0.0 ! ! D27 D(4,3,10,18) 0.3511 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 27.2897 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -174.1989 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -151.8122 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) 6.6992 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) 179.8355 -DE/DX = 0.0 ! ! D33 D(3,4,11,19) 0.4269 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) -1.1369 -DE/DX = 0.0 ! ! D35 D(5,4,11,19) 179.4545 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -28.1638 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) 159.2514 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) 174.2361 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) 1.6514 -DE/DX = 0.0 ! ! D40 D(17,15,16,2) 105.6934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535436 -2.035180 0.548595 2 6 0 0.984711 -1.327285 -0.563666 3 6 0 1.411213 0.089474 -0.408386 4 6 0 0.731680 0.838618 0.681616 5 6 0 -0.255509 0.060496 1.461759 6 6 0 -0.110917 -1.314628 1.573862 7 1 0 2.836537 0.059834 -1.998865 8 1 0 0.542576 -3.119535 0.559991 9 1 0 1.299500 -1.846885 -1.470729 10 6 0 2.354217 0.611384 -1.204571 11 6 0 0.992804 2.122879 0.967596 12 1 0 -0.833964 0.617196 2.199686 13 1 0 -0.595927 -1.857775 2.385515 14 1 0 0.496917 2.667019 1.757839 15 16 0 -1.630545 0.018360 -0.413948 16 8 0 -0.757093 -0.855700 -1.213002 17 8 0 -1.986383 1.388447 -0.588892 18 1 0 2.709413 1.629367 -1.118999 19 1 0 1.711058 2.722335 0.428798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392870 0.000000 3 C 2.489367 1.487690 0.000000 4 C 2.883560 2.511153 1.486973 0.000000 5 C 2.418950 2.750714 2.505244 1.479405 0.000000 6 C 1.410014 2.401996 2.866652 2.478416 1.387243 7 H 4.021654 2.722712 2.135896 3.495985 4.640762 8 H 1.084438 2.161075 3.462661 3.964533 3.400400 9 H 2.167237 1.091714 2.211456 3.488114 3.828269 10 C 3.658668 2.458607 1.339984 2.498392 3.771401 11 C 4.204070 3.774714 2.490609 1.341379 2.460876 12 H 3.411225 3.837277 3.481573 2.191986 1.090440 13 H 2.164655 3.387846 3.953008 3.454902 2.156148 14 H 4.855350 4.645621 3.488869 2.134577 2.729060 15 S 3.136079 2.944952 3.042594 2.730054 2.326107 16 O 2.482948 1.917788 2.498462 2.945631 2.871472 17 O 4.401667 4.025325 3.641919 3.050307 2.994086 18 H 4.575582 3.467678 2.135783 2.789073 4.232309 19 H 4.902079 4.232256 2.778983 2.138104 3.466956 6 7 8 9 10 6 C 0.000000 7 H 4.831254 0.000000 8 H 2.170869 4.681708 0.000000 9 H 3.397368 2.505392 2.513244 0.000000 10 C 4.184029 1.080623 4.507269 2.688188 0.000000 11 C 3.660904 4.056526 5.277476 4.668889 2.975965 12 H 2.155551 5.604557 4.306578 4.908697 4.664064 13 H 1.090423 5.889128 2.494146 4.296903 5.262016 14 H 4.031975 5.136542 5.909410 5.607416 4.055991 15 S 2.835052 4.740096 3.939213 3.630577 4.105495 16 O 2.897373 3.790774 3.155565 2.297487 3.439863 17 O 3.937194 5.197480 5.295042 4.694895 4.452381 18 H 4.885988 1.803818 5.483271 3.767745 1.081562 19 H 4.574695 3.774807 5.959027 4.965416 2.745480 11 12 13 14 15 11 C 0.000000 12 H 2.668746 0.000000 13 H 4.514440 2.493327 0.000000 14 H 1.080035 2.483595 4.697025 0.000000 15 S 3.635880 2.797182 3.525239 4.032139 0.000000 16 O 4.085228 3.717764 3.738910 4.775771 1.471526 17 O 3.440582 3.114332 4.617188 3.648105 1.426311 18 H 2.746667 4.959202 5.947021 3.774660 4.682700 19 H 1.079601 3.747638 5.488928 1.800985 4.380412 16 17 18 19 16 O 0.000000 17 O 2.633793 0.000000 18 H 4.266271 4.731761 0.000000 19 H 4.646463 4.060298 2.141721 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 0.394735 -2.055803 0.577250 2 6 0 0.903957 -1.391523 -0.536083 3 6 0 1.419694 -0.003759 -0.389973 4 6 0 0.775895 0.800524 0.682286 5 6 0 -0.270192 0.097265 1.456733 6 6 0 -0.216956 -1.282957 1.585557 7 1 0 2.861167 -0.144350 -1.959828 8 1 0 0.331100 -3.138127 0.600339 9 1 0 1.196324 -1.940947 -1.433019 10 6 0 2.405225 0.446532 -1.178342 11 6 0 1.116248 2.068336 0.958165 12 1 0 -0.820968 0.698878 2.180452 13 1 0 -0.747094 -1.784010 2.396064 14 1 0 0.646341 2.652658 1.735487 15 16 0 -1.619893 0.122816 -0.437582 16 8 0 -0.794621 -0.815337 -1.214873 17 8 0 -1.883397 1.511006 -0.632155 18 1 0 2.824779 1.440213 -1.098669 19 1 0 1.879139 2.613584 0.423150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954376 1.1017057 0.9364860 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17306 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339782 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877239 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021854 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930432 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345810 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005661 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843404 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833277 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856833 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319875 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358010 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832239 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.863395 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838985 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830055 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610812 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.612413 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838873 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841050 Mulliken charges: 1 1 C -0.339782 2 C 0.122761 3 C -0.021854 4 C 0.069568 5 C -0.345810 6 C -0.005661 7 H 0.156596 8 H 0.166723 9 H 0.143167 10 C -0.319875 11 C -0.358010 12 H 0.167761 13 H 0.136605 14 H 0.161015 15 S 1.169945 16 O -0.610812 17 O -0.612413 18 H 0.161127 19 H 0.158950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173059 2 C 0.265928 3 C -0.021854 4 C 0.069568 5 C -0.178049 6 C 0.130944 10 C -0.002152 11 C -0.038045 15 S 1.169945 16 O -0.610812 17 O -0.612413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6155 Y= -1.0776 Z= 1.4838 Tot= 1.9344 N-N= 3.495566848692D+02 E-N=-6.274471778750D+02 KE=-3.453934153242D+01 1|1| IMPERIAL COLLEGE-CHWS-101|FTS|RPM6|ZDO|C8H8O2S1|DK1814|02-Feb-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.5354364551,-2.0351795247,0.5 485949535|C,0.9847108638,-1.3272853972,-0.5636658067|C,1.4112128865,0. 0894735991,-0.4083864968|C,0.7316804063,0.8386181444,0.6816161859|C,-0 .2555094941,0.0604962119,1.4617589754|C,-0.1109166972,-1.3146284813,1. 5738622511|H,2.8365373402,0.0598338308,-1.9988653473|H,0.542576185,-3. 1195345319,0.5599912191|H,1.2994999749,-1.8468850207,-1.470729153|C,2. 3542169938,0.6113843129,-1.2045705539|C,0.9928039478,2.1228794099,0.96 75957177|H,-0.8339637408,0.6171963941,2.1996855347|H,-0.5959270184,-1. 8577751292,2.3855146415|H,0.4969172124,2.6670188174,1.7578386095|S,-1. 6305452508,0.0183604257,-0.4139479676|O,-0.7570933191,-0.8557003733,-1 .2130021461|O,-1.9863832778,1.3884470825,-0.5888922489|H,2.7094133827, 1.6293672501,-1.1189992158|H,1.7110581497,2.7223349796,0.4287978476||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=8.412e-009|RMSF=4. 100e-006|Dipole=0.2773856,-0.4135115,0.575546|PG=C01 [X(C8H8O2S1)]||@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 15:46:00 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5354364551,-2.0351795247,0.5485949535 C,0,0.9847108638,-1.3272853972,-0.5636658067 C,0,1.4112128865,0.0894735991,-0.4083864968 C,0,0.7316804063,0.8386181444,0.6816161859 C,0,-0.2555094941,0.0604962119,1.4617589754 C,0,-0.1109166972,-1.3146284813,1.5738622511 H,0,2.8365373402,0.0598338308,-1.9988653473 H,0,0.542576185,-3.1195345319,0.5599912191 H,0,1.2994999749,-1.8468850207,-1.470729153 C,0,2.3542169938,0.6113843129,-1.2045705539 C,0,0.9928039478,2.1228794099,0.9675957177 H,0,-0.8339637408,0.6171963941,2.1996855347 H,0,-0.5959270184,-1.8577751292,2.3855146415 H,0,0.4969172124,2.6670188174,1.7578386095 S,0,-1.6305452508,0.0183604257,-0.4139479676 O,0,-0.7570933191,-0.8557003733,-1.2130021461 O,0,-1.9863832778,1.3884470825,-0.5888922489 H,0,2.7094133827,1.6293672501,-1.1189992158 H,0,1.7110581497,2.7223349796,0.4287978476 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.9178 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.34 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4794 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3872 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.08 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9556 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.9611 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.4218 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5458 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.9702 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 95.877 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.2139 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 93.5284 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 95.6011 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.1685 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.7076 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.1199 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2465 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3446 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.4024 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6326 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.252 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.4425 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.708 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.3792 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.5005 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.5076 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.4151 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 113.0772 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.2969 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.6917 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 113.0091 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 130.6963 calculate D2E/DX2 analytically ! ! A29 A(2,16,15) 120.0864 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.4725 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -167.1151 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -66.9661 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -158.8118 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 3.6006 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,16) 103.7496 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.2821 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 171.3862 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -172.0499 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.6183 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -29.3315 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 149.9742 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 167.6063 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -13.088 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,4) 69.462 calculate D2E/DX2 analytically ! ! D16 D(16,2,3,10) -111.2324 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,15) 64.2065 calculate D2E/DX2 analytically ! ! D18 D(3,2,16,15) -55.993 calculate D2E/DX2 analytically ! ! D19 D(9,2,16,15) -173.7956 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.7384 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 179.8208 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -178.5404 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 0.542 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 1.231 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,18) -178.8898 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.5281 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,18) 0.3511 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 27.2897 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -174.1989 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) -151.8122 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) 6.6992 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) 179.8355 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,19) 0.4269 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) -1.1369 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,19) 179.4545 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -28.1638 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) 159.2514 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) 174.2361 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) 1.6514 calculate D2E/DX2 analytically ! ! D40 D(17,15,16,2) 105.6934 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535436 -2.035180 0.548595 2 6 0 0.984711 -1.327285 -0.563666 3 6 0 1.411213 0.089474 -0.408386 4 6 0 0.731680 0.838618 0.681616 5 6 0 -0.255509 0.060496 1.461759 6 6 0 -0.110917 -1.314628 1.573862 7 1 0 2.836537 0.059834 -1.998865 8 1 0 0.542576 -3.119535 0.559991 9 1 0 1.299500 -1.846885 -1.470729 10 6 0 2.354217 0.611384 -1.204571 11 6 0 0.992804 2.122879 0.967596 12 1 0 -0.833964 0.617196 2.199686 13 1 0 -0.595927 -1.857775 2.385515 14 1 0 0.496917 2.667019 1.757839 15 16 0 -1.630545 0.018360 -0.413948 16 8 0 -0.757093 -0.855700 -1.213002 17 8 0 -1.986383 1.388447 -0.588892 18 1 0 2.709413 1.629367 -1.118999 19 1 0 1.711058 2.722335 0.428798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392870 0.000000 3 C 2.489367 1.487690 0.000000 4 C 2.883560 2.511153 1.486973 0.000000 5 C 2.418950 2.750714 2.505244 1.479405 0.000000 6 C 1.410014 2.401996 2.866652 2.478416 1.387243 7 H 4.021654 2.722712 2.135896 3.495985 4.640762 8 H 1.084438 2.161075 3.462661 3.964533 3.400400 9 H 2.167237 1.091714 2.211456 3.488114 3.828269 10 C 3.658668 2.458607 1.339984 2.498392 3.771401 11 C 4.204070 3.774714 2.490609 1.341379 2.460876 12 H 3.411225 3.837277 3.481573 2.191986 1.090440 13 H 2.164655 3.387846 3.953008 3.454902 2.156148 14 H 4.855350 4.645621 3.488869 2.134577 2.729060 15 S 3.136079 2.944952 3.042594 2.730054 2.326107 16 O 2.482948 1.917788 2.498462 2.945631 2.871472 17 O 4.401667 4.025325 3.641919 3.050307 2.994086 18 H 4.575582 3.467678 2.135783 2.789073 4.232309 19 H 4.902079 4.232256 2.778983 2.138104 3.466956 6 7 8 9 10 6 C 0.000000 7 H 4.831254 0.000000 8 H 2.170869 4.681708 0.000000 9 H 3.397368 2.505392 2.513244 0.000000 10 C 4.184029 1.080623 4.507269 2.688188 0.000000 11 C 3.660904 4.056526 5.277476 4.668889 2.975965 12 H 2.155551 5.604557 4.306578 4.908697 4.664064 13 H 1.090423 5.889128 2.494146 4.296903 5.262016 14 H 4.031975 5.136542 5.909410 5.607416 4.055991 15 S 2.835052 4.740096 3.939213 3.630577 4.105495 16 O 2.897373 3.790774 3.155565 2.297487 3.439863 17 O 3.937194 5.197480 5.295042 4.694895 4.452381 18 H 4.885988 1.803818 5.483271 3.767745 1.081562 19 H 4.574695 3.774807 5.959027 4.965416 2.745480 11 12 13 14 15 11 C 0.000000 12 H 2.668746 0.000000 13 H 4.514440 2.493327 0.000000 14 H 1.080035 2.483595 4.697025 0.000000 15 S 3.635880 2.797182 3.525239 4.032139 0.000000 16 O 4.085228 3.717764 3.738910 4.775771 1.471526 17 O 3.440582 3.114332 4.617188 3.648105 1.426311 18 H 2.746667 4.959202 5.947021 3.774660 4.682700 19 H 1.079601 3.747638 5.488928 1.800985 4.380412 16 17 18 19 16 O 0.000000 17 O 2.633793 0.000000 18 H 4.266271 4.731761 0.000000 19 H 4.646463 4.060298 2.141721 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 0.394735 -2.055803 0.577250 2 6 0 0.903957 -1.391523 -0.536083 3 6 0 1.419694 -0.003759 -0.389973 4 6 0 0.775895 0.800524 0.682286 5 6 0 -0.270192 0.097265 1.456733 6 6 0 -0.216956 -1.282957 1.585557 7 1 0 2.861167 -0.144350 -1.959828 8 1 0 0.331100 -3.138127 0.600339 9 1 0 1.196324 -1.940947 -1.433019 10 6 0 2.405225 0.446532 -1.178342 11 6 0 1.116248 2.068336 0.958165 12 1 0 -0.820968 0.698878 2.180452 13 1 0 -0.747094 -1.784010 2.396064 14 1 0 0.646341 2.652658 1.735487 15 16 0 -1.619893 0.122816 -0.437582 16 8 0 -0.794621 -0.815337 -1.214873 17 8 0 -1.883397 1.511006 -0.632155 18 1 0 2.824779 1.440213 -1.098669 19 1 0 1.879139 2.613584 0.423150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954376 1.1017057 0.9364860 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 349.5566848692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.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) = 0.953540460984E-02 A.U. after 2 cycles NFock= 1 Conv=0.99D-09 -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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17306 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28502 Alpha virt. eigenvalues -- 0.29042 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339782 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877239 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021854 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930432 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345810 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005661 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843404 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833277 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856833 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319875 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.358010 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832239 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.863395 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838985 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830055 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610812 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.612413 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838873 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841050 Mulliken charges: 1 1 C -0.339782 2 C 0.122761 3 C -0.021854 4 C 0.069568 5 C -0.345810 6 C -0.005661 7 H 0.156596 8 H 0.166723 9 H 0.143167 10 C -0.319875 11 C -0.358010 12 H 0.167761 13 H 0.136605 14 H 0.161015 15 S 1.169945 16 O -0.610812 17 O -0.612413 18 H 0.161127 19 H 0.158950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173059 2 C 0.265928 3 C -0.021854 4 C 0.069568 5 C -0.178049 6 C 0.130944 10 C -0.002152 11 C -0.038045 15 S 1.169945 16 O -0.610812 17 O -0.612413 APT charges: 1 1 C -0.749240 2 C 0.317545 3 C -0.021283 4 C 0.124521 5 C -0.604797 6 C 0.316027 7 H 0.211950 8 H 0.217131 9 H 0.142605 10 C -0.384214 11 C -0.441878 12 H 0.180109 13 H 0.156107 14 H 0.213616 15 S 1.197314 16 O -0.518542 17 O -0.678065 18 H 0.162699 19 H 0.158399 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.532109 2 C 0.460150 3 C -0.021283 4 C 0.124521 5 C -0.424688 6 C 0.472133 10 C -0.009565 11 C -0.069863 15 S 1.197314 16 O -0.518542 17 O -0.678065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6155 Y= -1.0776 Z= 1.4838 Tot= 1.9344 N-N= 3.495566848692D+02 E-N=-6.274471778744D+02 KE=-3.453934153093D+01 Exact polarizability: 93.847 -11.208 130.084 -19.076 6.222 92.211 Approx polarizability: 69.750 -17.919 123.302 -17.779 5.507 75.220 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 --- -482.8668 -1.5138 -1.1323 -0.0724 0.0410 0.4411 Low frequencies --- 1.7080 53.3883 97.6115 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9107086 14.0308251 46.6166954 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 -- -482.8668 53.3883 97.6115 Red. masses -- 9.3132 4.0848 6.4753 Frc consts -- 1.2794 0.0069 0.0364 IR Inten -- 36.8185 0.2384 1.9950 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.07 -0.02 -0.01 -0.07 -0.05 0.06 0.03 2 6 0.45 -0.19 0.24 -0.02 0.00 -0.06 0.02 0.01 0.03 3 6 0.02 -0.04 0.02 0.07 -0.04 0.02 0.06 0.00 0.00 4 6 0.01 -0.02 0.00 -0.01 0.01 -0.07 0.11 0.02 0.01 5 6 0.24 -0.05 0.29 0.05 -0.01 -0.01 -0.02 0.11 -0.07 6 6 -0.02 0.07 0.05 0.04 -0.01 -0.03 -0.07 0.11 -0.02 7 1 0.03 0.00 0.03 0.32 -0.17 0.25 0.04 -0.07 -0.01 8 1 -0.28 -0.01 -0.07 -0.07 -0.01 -0.10 -0.07 0.07 0.07 9 1 0.31 -0.08 0.14 -0.06 0.03 -0.08 0.03 -0.03 0.06 10 6 -0.02 0.02 -0.01 0.25 -0.14 0.19 0.07 -0.05 -0.02 11 6 -0.01 0.00 -0.02 -0.15 0.08 -0.21 0.32 -0.06 0.14 12 1 0.11 0.02 0.13 0.08 -0.02 0.03 -0.04 0.16 -0.13 13 1 -0.22 -0.06 -0.16 0.07 -0.02 -0.01 -0.13 0.16 -0.03 14 1 0.01 -0.01 0.00 -0.21 0.12 -0.28 0.38 -0.05 0.17 15 16 -0.07 0.02 -0.13 -0.02 0.01 0.04 -0.03 -0.06 -0.05 16 8 -0.36 0.13 -0.14 0.00 0.09 -0.02 0.10 0.09 -0.08 17 8 -0.04 0.01 0.01 -0.13 0.00 0.14 -0.41 -0.12 0.07 18 1 -0.11 0.06 -0.09 0.35 -0.19 0.28 0.10 -0.06 -0.04 19 1 -0.05 0.01 -0.06 -0.21 0.10 -0.28 0.45 -0.16 0.24 4 5 6 A A A Frequencies -- 146.6790 181.2463 222.1751 Red. masses -- 6.8143 10.3114 5.5519 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2130 0.3192 14.9408 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 -0.10 -0.03 0.12 -0.01 -0.22 0.05 -0.09 2 6 -0.04 0.09 -0.12 0.04 0.06 0.00 -0.22 0.10 -0.07 3 6 0.01 0.07 -0.03 0.01 0.07 -0.04 -0.08 0.05 0.04 4 6 0.04 0.04 0.01 -0.02 0.10 -0.08 0.06 0.05 0.12 5 6 0.06 0.01 0.00 -0.11 0.14 -0.15 0.22 0.03 0.28 6 6 0.12 0.01 -0.04 -0.12 0.16 -0.09 0.03 0.02 0.09 7 1 0.24 0.01 0.18 0.18 0.00 0.12 -0.17 0.02 -0.03 8 1 0.10 0.04 -0.13 -0.04 0.12 0.03 -0.38 0.06 -0.21 9 1 -0.12 0.16 -0.19 0.07 0.04 0.02 -0.19 0.12 -0.08 10 6 0.20 0.00 0.17 0.11 0.03 0.06 -0.06 0.00 0.04 11 6 0.14 -0.02 0.13 0.12 0.04 0.03 0.03 0.10 -0.01 12 1 0.07 -0.03 0.04 -0.18 0.20 -0.24 0.30 0.02 0.34 13 1 0.18 -0.04 -0.03 -0.20 0.18 -0.12 0.07 0.00 0.10 14 1 0.21 -0.07 0.21 0.11 0.05 0.02 0.15 0.11 0.04 15 16 -0.14 -0.01 0.08 -0.14 -0.21 -0.03 0.05 -0.10 -0.05 16 8 -0.25 -0.14 0.13 -0.14 -0.14 -0.12 0.04 -0.03 -0.16 17 8 0.00 -0.03 -0.33 0.39 -0.03 0.39 0.05 -0.11 -0.04 18 1 0.32 -0.06 0.32 0.13 0.02 0.09 0.07 -0.06 0.13 19 1 0.16 -0.01 0.17 0.23 -0.02 0.13 -0.11 0.12 -0.20 7 8 9 A A A Frequencies -- 252.8057 296.5845 327.8730 Red. masses -- 4.6266 11.4255 3.0710 Frc consts -- 0.1742 0.5921 0.1945 IR Inten -- 13.9144 40.5915 16.2867 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.01 0.12 -0.07 0.00 -0.07 0.02 -0.03 0.03 2 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 -0.03 -0.03 -0.01 3 6 -0.13 0.01 -0.05 -0.03 0.01 -0.02 -0.01 -0.05 0.02 4 6 -0.10 0.01 -0.03 0.02 0.02 0.01 -0.02 -0.06 0.02 5 6 -0.02 -0.02 0.03 0.03 0.02 0.01 -0.01 -0.03 0.04 6 6 0.24 0.00 0.16 -0.13 0.01 -0.11 0.02 -0.04 0.03 7 1 0.02 -0.18 0.11 0.11 0.27 0.07 0.10 0.40 0.06 8 1 0.38 0.01 0.24 -0.13 0.00 -0.10 0.06 -0.03 0.04 9 1 -0.21 -0.01 -0.05 0.11 0.00 -0.01 -0.04 -0.03 -0.02 10 6 0.00 -0.11 0.05 0.00 0.15 0.10 -0.04 0.19 0.12 11 6 0.00 -0.04 0.10 0.04 0.03 -0.06 0.16 -0.06 -0.20 12 1 -0.10 -0.04 -0.03 0.02 0.02 0.00 0.00 -0.03 0.04 13 1 0.47 -0.01 0.30 -0.29 0.01 -0.22 0.05 -0.05 0.04 14 1 0.07 -0.11 0.20 0.10 0.06 -0.04 0.32 0.15 -0.26 15 16 -0.01 0.05 -0.17 0.27 0.12 -0.13 -0.09 0.00 -0.06 16 8 -0.04 -0.03 -0.08 -0.21 -0.50 0.21 0.08 0.03 0.07 17 8 -0.02 0.07 0.10 -0.20 0.04 0.21 0.02 0.03 0.01 18 1 0.11 -0.16 0.08 -0.05 0.16 0.27 -0.21 0.25 0.31 19 1 -0.01 -0.02 0.12 0.01 0.01 -0.12 0.20 -0.27 -0.37 10 11 12 A A A Frequencies -- 334.9995 401.4660 427.4581 Red. masses -- 7.2749 2.5835 3.0202 Frc consts -- 0.4810 0.2453 0.3251 IR Inten -- 72.0479 0.0325 2.6778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.16 -0.02 0.00 0.05 -0.01 0.03 2 6 0.01 -0.09 -0.01 0.02 0.06 0.00 -0.05 0.02 -0.01 3 6 -0.15 -0.04 -0.07 -0.11 0.08 0.06 0.14 -0.07 0.18 4 6 -0.16 0.00 -0.11 -0.06 0.07 0.11 0.17 -0.04 0.16 5 6 -0.15 0.03 -0.06 -0.04 -0.03 0.05 -0.05 0.00 -0.10 6 6 0.04 0.05 0.06 -0.08 -0.06 -0.12 0.06 0.00 0.01 7 1 0.26 0.23 0.25 -0.21 -0.30 0.05 -0.38 0.19 -0.32 8 1 0.00 0.02 0.12 0.40 -0.03 0.05 0.10 -0.02 0.05 9 1 -0.01 -0.11 0.01 0.07 0.12 -0.03 -0.16 0.08 -0.08 10 6 -0.03 0.11 0.16 -0.06 -0.13 0.02 -0.06 0.02 -0.01 11 6 0.08 -0.08 -0.06 0.10 0.07 -0.07 -0.01 0.05 -0.04 12 1 -0.15 0.05 -0.07 -0.09 -0.11 0.07 -0.17 0.00 -0.19 13 1 0.19 0.05 0.16 -0.27 -0.14 -0.28 0.11 0.02 0.05 14 1 0.24 -0.02 -0.02 0.32 0.24 -0.07 -0.36 0.24 -0.39 15 16 0.21 -0.01 0.19 0.02 0.00 0.02 0.00 0.01 0.00 16 8 -0.16 0.08 -0.30 -0.01 0.01 -0.02 -0.12 -0.02 -0.12 17 8 -0.01 -0.08 -0.07 0.00 -0.01 -0.01 -0.02 0.01 0.00 18 1 -0.21 0.19 0.31 0.15 -0.21 -0.11 0.09 -0.05 0.14 19 1 0.17 -0.21 -0.08 0.07 -0.10 -0.30 0.17 -0.05 0.12 13 14 15 A A A Frequencies -- 455.3151 490.9830 550.0963 Red. masses -- 2.7441 3.6162 3.3719 Frc consts -- 0.3352 0.5136 0.6012 IR Inten -- 7.1846 3.2508 3.2690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 -0.12 -0.06 0.17 -0.05 -0.06 -0.12 0.10 2 6 0.08 -0.04 0.03 0.07 0.17 0.01 -0.08 0.10 0.17 3 6 -0.02 0.00 0.13 0.12 0.12 0.01 0.07 0.10 -0.01 4 6 -0.09 0.13 -0.01 -0.12 -0.11 0.04 0.06 0.06 -0.01 5 6 -0.05 0.00 -0.08 -0.16 -0.06 0.09 0.06 -0.14 -0.14 6 6 0.17 -0.01 -0.02 0.00 -0.05 0.15 -0.04 -0.17 0.09 7 1 0.01 -0.21 0.20 -0.06 -0.19 -0.08 0.31 -0.09 0.21 8 1 -0.42 -0.08 -0.26 -0.19 0.16 -0.26 0.00 -0.13 -0.07 9 1 0.16 0.07 -0.01 0.09 0.14 0.03 -0.10 0.10 0.16 10 6 -0.08 -0.06 0.03 0.10 -0.01 -0.12 0.07 0.06 -0.04 11 6 0.07 0.09 0.01 0.01 -0.14 -0.08 0.05 0.07 -0.02 12 1 -0.08 -0.10 -0.02 -0.16 -0.03 0.05 0.02 -0.13 -0.17 13 1 0.42 0.03 0.17 0.21 -0.17 0.21 -0.08 -0.03 0.13 14 1 0.04 0.21 -0.10 0.04 0.09 -0.24 0.34 -0.04 0.24 15 16 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 16 8 0.02 -0.01 0.05 -0.03 -0.03 0.01 -0.06 -0.02 -0.08 17 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 18 1 -0.22 0.02 -0.24 0.23 -0.06 -0.32 -0.15 0.18 -0.31 19 1 0.26 -0.07 0.12 0.18 -0.39 -0.10 -0.23 0.20 -0.29 16 17 18 A A A Frequencies -- 596.8149 603.7312 720.9595 Red. masses -- 1.1846 1.4056 3.5493 Frc consts -- 0.2486 0.3019 1.0870 IR Inten -- 5.4518 5.3315 5.5866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.04 0.05 -0.02 0.04 -0.05 0.02 2 6 0.05 -0.02 0.00 -0.02 0.00 -0.07 -0.07 0.03 0.02 3 6 0.00 -0.01 0.01 0.05 -0.06 0.07 0.24 -0.09 0.20 4 6 0.02 -0.02 0.04 0.04 -0.05 0.06 -0.22 0.08 -0.20 5 6 -0.06 0.02 -0.04 -0.03 0.05 0.03 0.02 0.03 0.07 6 6 0.04 0.02 0.01 0.01 0.05 -0.03 -0.02 0.02 -0.07 7 1 -0.24 0.09 -0.20 0.37 -0.21 0.38 -0.30 0.16 -0.31 8 1 -0.13 0.02 -0.04 0.03 0.05 0.02 0.10 -0.05 0.05 9 1 0.08 -0.02 0.01 -0.13 0.04 -0.13 -0.32 0.15 -0.14 10 6 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.03 -0.03 11 6 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.01 -0.03 0.01 12 1 -0.15 0.03 -0.12 -0.08 0.05 -0.02 0.27 -0.03 0.31 13 1 0.11 0.02 0.05 -0.01 0.00 -0.07 -0.06 0.02 -0.09 14 1 0.39 -0.18 0.36 0.12 -0.09 0.13 0.30 -0.17 0.30 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.20 -0.12 0.20 -0.48 0.21 -0.43 0.06 0.00 0.00 19 1 -0.43 0.19 -0.42 -0.21 0.07 -0.19 -0.03 -0.02 -0.03 19 20 21 A A A Frequencies -- 779.3097 823.6076 840.7451 Red. masses -- 1.4030 5.1094 2.8433 Frc consts -- 0.5020 2.0420 1.1841 IR Inten -- 112.2598 0.7742 1.6261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.02 0.00 0.30 -0.04 0.06 0.05 0.02 2 6 0.03 0.00 -0.01 0.08 -0.03 -0.18 0.01 0.15 0.07 3 6 0.01 0.00 0.02 0.02 -0.14 0.10 -0.09 0.04 0.10 4 6 0.01 -0.02 0.01 0.00 0.12 -0.12 0.04 -0.10 -0.09 5 6 0.00 0.02 0.00 0.09 -0.17 -0.09 0.12 0.01 -0.11 6 6 -0.03 -0.01 -0.04 -0.14 -0.15 0.23 0.04 0.03 -0.01 7 1 -0.01 -0.02 0.01 -0.07 0.08 -0.03 -0.29 -0.25 0.18 8 1 0.44 -0.01 0.22 0.25 0.26 -0.07 -0.30 0.07 -0.31 9 1 0.49 -0.12 0.21 0.19 -0.15 -0.06 0.17 0.21 0.08 10 6 0.00 0.00 0.01 -0.10 -0.08 0.06 -0.12 -0.01 0.12 11 6 0.00 -0.01 0.00 0.06 0.12 0.00 0.00 -0.15 -0.07 12 1 0.37 -0.03 0.33 -0.05 -0.03 -0.30 0.28 0.10 -0.06 13 1 0.35 0.04 0.23 -0.13 -0.26 0.14 -0.22 0.12 -0.13 14 1 0.00 -0.02 0.01 0.03 -0.04 0.11 -0.21 -0.39 0.01 15 16 -0.03 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 16 8 0.02 -0.07 -0.08 0.00 0.01 0.03 0.03 -0.04 -0.03 17 8 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 18 1 -0.03 0.01 -0.05 -0.27 0.00 0.16 0.01 -0.07 -0.04 19 1 -0.05 0.02 -0.03 0.07 0.26 0.17 -0.05 0.04 0.09 22 23 24 A A A Frequencies -- 856.1121 916.7991 947.1550 Red. masses -- 2.6355 1.4187 1.5576 Frc consts -- 1.1381 0.7026 0.8233 IR Inten -- 6.6279 2.7876 7.9027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.07 0.08 0.04 0.05 0.02 -0.01 -0.02 2 6 -0.02 0.06 0.04 0.03 0.00 0.01 -0.03 0.12 0.07 3 6 -0.01 0.03 0.05 -0.02 -0.01 -0.02 0.00 -0.04 0.00 4 6 0.03 -0.04 -0.03 0.03 0.00 0.03 0.00 0.00 -0.01 5 6 0.03 0.00 -0.05 -0.07 -0.01 -0.06 -0.03 0.02 0.05 6 6 -0.05 0.02 -0.04 -0.07 -0.02 -0.03 0.02 0.00 -0.04 7 1 -0.09 -0.11 0.08 0.09 0.07 -0.01 0.36 0.39 -0.17 8 1 0.68 -0.04 0.28 -0.35 0.05 -0.21 0.06 -0.01 -0.19 9 1 -0.06 0.17 -0.04 -0.26 0.04 -0.10 0.29 0.09 0.18 10 6 -0.03 0.01 0.03 -0.01 -0.03 -0.01 -0.01 -0.13 -0.06 11 6 0.00 -0.05 -0.03 0.01 0.02 0.01 0.02 0.00 -0.03 12 1 0.03 0.06 -0.10 0.56 -0.07 0.47 -0.18 -0.02 -0.04 13 1 0.38 0.10 0.27 0.28 -0.01 0.21 0.06 -0.08 -0.06 14 1 -0.06 -0.15 0.02 0.01 0.07 -0.02 -0.08 -0.14 0.03 15 16 0.05 -0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 16 8 -0.10 0.14 0.13 -0.02 0.03 0.02 -0.01 0.01 0.00 17 8 0.04 -0.14 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 18 1 0.02 -0.01 -0.08 -0.09 0.00 0.12 -0.42 0.06 0.45 19 1 -0.05 0.04 0.01 -0.05 0.03 -0.06 -0.01 0.14 0.09 25 26 27 A A A Frequencies -- 949.8999 980.5274 989.3890 Red. masses -- 1.5538 1.5750 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4804 2.6632 47.8475 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.03 0.00 0.01 0.10 -0.01 0.05 2 6 0.01 -0.03 0.00 0.04 0.02 0.03 -0.12 -0.01 -0.06 3 6 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 -0.01 0.01 4 6 0.03 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 5 6 -0.08 0.01 0.10 0.11 0.00 0.03 0.03 0.00 0.02 6 6 -0.05 -0.03 -0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 7 1 -0.10 -0.12 0.06 0.03 0.03 0.00 -0.11 -0.08 0.01 8 1 -0.06 -0.03 -0.04 -0.05 0.00 -0.08 -0.39 0.01 -0.15 9 1 -0.16 0.02 -0.09 -0.31 0.15 -0.18 0.63 -0.27 0.35 10 6 0.01 0.05 0.01 -0.02 -0.02 0.00 0.02 0.04 0.02 11 6 0.11 0.03 -0.10 -0.04 -0.01 0.02 -0.01 0.01 0.00 12 1 -0.19 -0.03 0.02 -0.31 0.12 -0.39 -0.16 0.01 -0.14 13 1 0.23 -0.15 0.10 0.53 0.09 0.39 0.24 0.01 0.14 14 1 -0.30 -0.45 0.08 0.11 0.11 0.01 0.07 0.02 0.03 15 16 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 8 0.01 -0.02 -0.01 0.04 -0.04 -0.03 -0.04 0.04 0.02 17 8 0.00 0.02 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 18 1 0.15 -0.02 -0.13 -0.03 -0.02 0.11 0.07 0.02 -0.20 19 1 -0.05 0.56 0.33 0.07 -0.21 -0.04 0.03 -0.05 0.00 28 29 30 A A A Frequencies -- 1028.5589 1039.6146 1138.6250 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0530 102.9111 7.8814 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.12 -0.02 2 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 3 6 0.02 -0.01 0.02 0.04 -0.02 0.03 -0.01 0.02 0.01 4 6 -0.04 0.02 -0.04 0.01 0.00 0.01 0.03 0.00 -0.04 5 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.05 0.04 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.11 7 1 0.14 -0.08 0.14 0.44 -0.23 0.43 0.02 0.03 -0.01 8 1 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.08 -0.12 -0.23 9 1 0.04 -0.01 0.02 0.06 -0.01 0.02 0.33 0.47 -0.25 10 6 -0.04 0.02 -0.04 -0.11 0.06 -0.11 0.00 0.00 0.00 11 6 0.11 -0.05 0.11 -0.04 0.02 -0.04 -0.01 0.01 0.02 12 1 -0.06 0.01 -0.06 0.03 -0.01 0.03 0.27 0.59 -0.16 13 1 0.03 0.01 0.02 -0.02 0.00 -0.01 -0.11 0.05 0.10 14 1 -0.44 0.22 -0.43 0.16 -0.07 0.15 0.06 0.09 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 17 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 18 1 0.16 -0.08 0.14 0.45 -0.22 0.42 0.00 0.00 -0.01 19 1 -0.45 0.20 -0.43 0.15 -0.07 0.15 0.00 -0.02 -0.02 31 32 33 A A A Frequencies -- 1146.1878 1168.0653 1182.6710 Red. masses -- 1.4810 9.6141 1.0942 Frc consts -- 1.1464 7.7284 0.9017 IR Inten -- 31.9888 180.9302 7.8228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 -0.03 -0.02 0.00 -0.01 0.02 0.00 2 6 0.02 -0.04 -0.08 0.09 0.00 0.03 -0.02 0.00 0.03 3 6 0.00 0.09 0.04 -0.01 -0.04 -0.03 0.00 0.03 0.01 4 6 -0.06 0.00 0.06 0.01 0.00 -0.02 0.04 0.00 -0.04 5 6 0.05 -0.04 -0.03 -0.01 0.05 0.04 -0.01 -0.02 0.00 6 6 -0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 -0.02 7 1 0.15 0.16 -0.08 -0.09 -0.07 0.02 0.00 0.01 0.00 8 1 -0.28 0.01 0.47 0.31 -0.05 -0.52 -0.28 0.05 0.56 9 1 0.20 0.34 -0.24 -0.24 -0.10 -0.03 0.07 0.20 -0.07 10 6 0.02 -0.04 -0.04 -0.01 0.01 0.02 0.00 -0.01 0.00 11 6 0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 0.01 12 1 -0.07 -0.23 0.05 -0.02 0.24 -0.15 0.09 0.17 -0.09 13 1 -0.14 0.44 0.20 -0.02 -0.03 0.00 0.21 -0.62 -0.26 14 1 -0.11 -0.18 0.02 0.00 0.10 -0.06 0.03 0.05 -0.01 15 16 -0.01 0.03 0.00 -0.12 0.32 0.03 -0.01 0.01 0.00 16 8 0.00 -0.01 -0.01 0.12 -0.15 -0.13 0.01 -0.01 -0.01 17 8 0.01 -0.04 0.01 0.10 -0.49 0.07 0.00 -0.02 0.00 18 1 -0.07 0.02 0.07 0.01 -0.01 0.00 -0.03 0.00 0.03 19 1 -0.01 0.08 0.05 -0.03 0.00 -0.03 0.01 -0.04 -0.03 34 35 36 A A A Frequencies -- 1243.9634 1305.8678 1328.8582 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3425 1.3014 IR Inten -- 0.6714 15.7655 19.1451 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.02 -0.01 -0.05 -0.01 0.04 0.01 2 6 0.01 -0.02 -0.04 0.02 0.09 0.00 -0.01 0.01 0.04 3 6 0.01 0.11 0.06 0.02 -0.04 -0.04 -0.02 -0.08 -0.02 4 6 -0.08 0.00 0.08 0.03 -0.02 -0.04 -0.06 -0.03 0.05 5 6 0.03 -0.01 -0.02 -0.05 -0.05 0.05 0.02 -0.03 -0.02 6 6 0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.02 0.01 -0.03 7 1 0.11 0.11 -0.05 -0.24 -0.30 0.09 0.25 0.34 -0.09 8 1 -0.02 -0.02 0.02 -0.19 0.01 0.40 0.02 0.03 -0.02 9 1 -0.25 -0.55 0.21 -0.07 -0.14 0.10 0.06 0.16 -0.04 10 6 0.01 -0.03 -0.03 0.00 0.01 0.00 -0.02 0.00 0.02 11 6 0.02 -0.02 -0.03 -0.01 0.00 0.01 0.00 -0.03 -0.02 12 1 0.30 0.56 -0.27 0.05 0.17 -0.06 0.09 0.11 -0.08 13 1 0.02 -0.04 -0.02 -0.13 0.39 0.15 0.02 0.01 -0.03 14 1 -0.08 -0.13 0.02 0.24 0.31 -0.09 0.25 0.32 -0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.02 0.08 -0.19 0.07 0.23 0.32 -0.12 -0.40 19 1 -0.01 0.08 0.06 -0.06 0.26 0.19 -0.10 0.41 0.31 37 38 39 A A A Frequencies -- 1344.5251 1371.1401 1433.9820 Red. masses -- 1.3759 2.4258 4.2648 Frc consts -- 1.4655 2.6870 5.1669 IR Inten -- 4.7661 26.3455 10.1565 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.01 -0.05 -0.02 0.04 -0.21 -0.04 2 6 0.02 0.08 0.01 0.01 -0.03 -0.06 0.12 0.23 -0.12 3 6 -0.03 -0.06 0.00 -0.02 0.19 0.12 0.00 -0.12 -0.05 4 6 0.05 0.03 -0.04 0.15 -0.03 -0.17 -0.09 0.00 0.09 5 6 -0.05 -0.03 0.04 -0.04 0.04 0.04 0.11 0.25 -0.11 6 6 0.01 -0.04 -0.01 -0.02 0.00 0.04 -0.11 -0.02 0.19 7 1 0.23 0.33 -0.07 0.26 0.36 -0.07 0.00 0.01 0.00 8 1 -0.13 0.02 0.27 0.00 -0.04 -0.03 -0.19 -0.15 0.34 9 1 -0.08 -0.13 0.09 -0.17 -0.35 0.10 -0.09 -0.31 0.10 10 6 -0.04 -0.01 0.04 -0.05 -0.06 0.02 -0.02 0.00 0.02 11 6 0.01 0.05 0.02 -0.04 -0.07 0.01 -0.01 -0.03 -0.01 12 1 0.05 0.13 -0.04 -0.22 -0.33 0.18 -0.17 -0.31 0.20 13 1 -0.09 0.26 0.11 -0.03 0.00 0.04 0.05 -0.47 -0.03 14 1 -0.24 -0.27 0.11 0.31 0.36 -0.13 0.01 0.01 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.29 -0.12 -0.36 0.08 -0.07 -0.12 0.06 -0.04 -0.10 19 1 0.10 -0.34 -0.27 -0.07 0.15 0.14 -0.04 0.07 0.08 40 41 42 A A A Frequencies -- 1491.2250 1600.3913 1761.1602 Red. masses -- 9.7050 8.6317 9.9171 Frc consts -- 12.7155 13.0257 18.1231 IR Inten -- 233.3324 50.8460 3.2569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.06 0.51 0.13 0.21 -0.28 -0.01 0.00 0.02 2 6 0.21 0.11 -0.22 -0.16 -0.22 0.26 0.01 -0.01 -0.01 3 6 -0.03 -0.01 0.01 -0.01 0.03 0.02 0.17 0.01 -0.17 4 6 0.02 -0.02 -0.07 -0.02 0.01 0.03 0.15 0.63 0.15 5 6 0.00 0.22 0.10 0.05 0.43 -0.05 -0.04 -0.05 0.03 6 6 0.18 -0.41 -0.25 0.02 -0.46 0.01 0.00 -0.02 -0.01 7 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 -0.06 0.02 0.07 8 1 -0.07 0.00 -0.07 -0.13 0.15 0.28 0.01 -0.01 0.00 9 1 0.09 0.15 -0.24 0.01 0.16 0.07 0.04 0.02 -0.04 10 6 -0.02 -0.02 0.02 0.04 0.02 -0.03 -0.12 -0.05 0.10 11 6 -0.01 0.01 0.02 -0.02 -0.06 -0.01 -0.13 -0.49 -0.11 12 1 -0.07 0.28 -0.12 -0.13 0.02 0.12 0.06 0.12 -0.03 13 1 -0.06 -0.01 -0.09 -0.18 0.20 0.21 0.00 0.00 0.03 14 1 0.01 0.05 -0.01 0.03 0.00 -0.03 0.11 -0.15 -0.19 15 16 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.09 0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.03 -0.03 0.01 0.04 0.03 -0.03 -0.08 -0.01 19 1 0.01 -0.07 -0.01 -0.05 0.00 0.04 -0.19 -0.14 0.14 43 44 45 A A A Frequencies -- 1767.6350 2723.0413 2728.1422 Red. masses -- 9.8020 1.0946 1.0950 Frc consts -- 18.0447 4.7818 4.8015 IR Inten -- 3.6734 37.0383 40.8744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -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 0.01 0.00 0.00 0.00 3 6 0.48 0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.10 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.11 0.17 0.20 -0.30 0.32 0.48 0.03 -0.04 -0.05 8 1 0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 9 1 0.07 0.09 -0.03 0.04 -0.08 -0.13 0.00 0.00 0.00 10 6 -0.39 -0.18 0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 11 6 0.05 0.17 0.03 0.01 0.00 -0.01 0.06 0.00 -0.06 12 1 -0.04 -0.01 0.03 0.01 -0.01 -0.01 0.06 -0.07 -0.08 13 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 0.03 14 1 -0.07 0.02 0.08 -0.03 0.04 0.05 -0.26 0.40 0.47 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.27 -0.03 0.31 0.65 0.02 -0.03 -0.07 0.00 19 1 0.07 0.05 -0.05 -0.05 -0.04 0.04 -0.50 -0.40 0.33 46 47 48 A A A Frequencies -- 2736.1257 2743.3543 2753.0397 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1595 23.7531 127.2331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 6 0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 -0.02 0.03 0.02 0.03 -0.03 -0.04 6 6 0.00 0.00 0.00 0.03 0.03 -0.04 0.02 0.01 -0.03 7 1 -0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.14 0.00 0.01 0.10 0.00 0.01 0.23 -0.01 9 1 -0.26 0.49 0.80 -0.03 0.05 0.09 0.01 -0.02 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 12 1 -0.05 0.06 0.07 0.28 -0.30 -0.36 -0.41 0.45 0.53 13 1 0.02 0.02 -0.02 -0.39 -0.37 0.61 -0.25 -0.25 0.40 14 1 -0.01 0.01 0.02 0.02 -0.04 -0.04 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.12 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 19 1 -0.01 -0.01 0.01 0.05 0.04 -0.03 -0.07 -0.06 0.05 49 50 51 A A A Frequencies -- 2771.0429 2779.5115 2788.2663 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3759 220.5119 122.7511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.07 -0.09 -0.28 0.35 0.47 0.14 -0.18 -0.24 8 1 0.05 0.94 -0.03 0.01 0.13 0.00 0.00 -0.08 0.00 9 1 -0.04 0.07 0.11 -0.01 0.02 0.04 0.01 -0.02 -0.03 10 6 -0.01 0.00 0.01 0.04 0.02 -0.04 -0.02 -0.01 0.02 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.05 -0.01 12 1 0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 0.04 0.05 13 1 0.10 0.10 -0.16 0.01 0.01 -0.01 -0.02 -0.02 0.04 14 1 -0.01 0.01 0.01 -0.15 0.18 0.24 -0.28 0.35 0.47 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.11 0.01 -0.23 -0.54 -0.04 0.12 0.28 0.02 19 1 0.02 0.02 -0.01 0.22 0.16 -0.16 0.43 0.30 -0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.151791638.133721927.14175 X 0.99025 0.11590 -0.07726 Y -0.11438 0.99315 0.02378 Z 0.07949 -0.01472 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29544 1.10171 0.93649 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.5 (Joules/Mol) 82.37010 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.44 211.04 260.77 319.66 (Kelvin) 363.73 426.72 471.74 481.99 577.62 615.02 655.10 706.41 791.46 858.68 868.63 1037.30 1121.25 1184.99 1209.64 1231.75 1319.07 1362.74 1366.69 1410.76 1423.51 1479.86 1495.77 1638.23 1649.11 1680.58 1701.60 1789.78 1878.85 1911.93 1934.47 1972.76 2063.18 2145.54 2302.60 2533.91 2543.23 3917.84 3925.18 3936.67 3947.07 3961.01 3986.91 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140801 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115937D-43 -43.935777 -101.165866 Total V=0 0.276603D+17 16.441856 37.858773 Vib (Bot) 0.180398D-57 -57.743769 -132.959941 Vib (Bot) 1 0.387075D+01 0.587795 1.353448 Vib (Bot) 2 0.210346D+01 0.322933 0.743581 Vib (Bot) 3 0.138371D+01 0.141045 0.324769 Vib (Bot) 4 0.110769D+01 0.044417 0.102274 Vib (Bot) 5 0.889491D+00 -0.050859 -0.117106 Vib (Bot) 6 0.770992D+00 -0.112950 -0.260077 Vib (Bot) 7 0.642450D+00 -0.192161 -0.442466 Vib (Bot) 8 0.570618D+00 -0.243655 -0.561036 Vib (Bot) 9 0.556027D+00 -0.254904 -0.586938 Vib (Bot) 10 0.443487D+00 -0.353119 -0.813087 Vib (Bot) 11 0.408423D+00 -0.388890 -0.895452 Vib (Bot) 12 0.375005D+00 -0.425963 -0.980816 Vib (Bot) 13 0.337412D+00 -0.471839 -1.086450 Vib (Bot) 14 0.285256D+00 -0.544766 -1.254370 Vib (Bot) 15 0.251014D+00 -0.600303 -1.382248 Vib (Bot) 16 0.246379D+00 -0.608397 -1.400886 Vib (V=0) 0.430393D+03 2.633865 6.064698 Vib (V=0) 1 0.440291D+01 0.643740 1.482266 Vib (V=0) 2 0.266206D+01 0.425219 0.979102 Vib (V=0) 3 0.197128D+01 0.294748 0.678681 Vib (V=0) 4 0.171531D+01 0.234342 0.539592 Vib (V=0) 5 0.152039D+01 0.181955 0.418966 Vib (V=0) 6 0.141893D+01 0.151960 0.349902 Vib (V=0) 7 0.131409D+01 0.118625 0.273144 Vib (V=0) 8 0.125869D+01 0.099917 0.230068 Vib (V=0) 9 0.124777D+01 0.096136 0.221361 Vib (V=0) 10 0.116834D+01 0.067570 0.155585 Vib (V=0) 11 0.114561D+01 0.059036 0.135935 Vib (V=0) 12 0.112500D+01 0.051154 0.117786 Vib (V=0) 13 0.110320D+01 0.042653 0.098213 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025089 0.057770 Vib (V=0) 16 0.105741D+01 0.024242 0.055820 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750719D+06 5.875477 13.528786 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007932 -0.000001331 0.000008231 2 6 0.000008634 0.000000136 0.000000008 3 6 0.000000745 0.000002715 -0.000001945 4 6 0.000001340 0.000003854 -0.000002941 5 6 -0.000003093 0.000011883 -0.000000071 6 6 -0.000000393 -0.000011888 -0.000004015 7 1 -0.000000282 0.000000113 -0.000000183 8 1 0.000001308 -0.000000260 0.000000930 9 1 -0.000006171 0.000000482 -0.000002946 10 6 0.000000367 0.000000237 0.000001641 11 6 0.000001692 -0.000001316 0.000001119 12 1 -0.000002225 0.000000440 -0.000000047 13 1 0.000001088 -0.000000135 0.000000360 14 1 0.000000018 -0.000000038 0.000000063 15 16 0.000000735 -0.000001804 0.000011873 16 8 0.000004873 -0.000003516 -0.000012574 17 8 -0.000000479 0.000000527 0.000000809 18 1 0.000000290 -0.000000284 0.000000091 19 1 -0.000000516 0.000000185 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012574 RMS 0.000004100 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026221 RMS 0.000003976 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 --- -0.07498 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04712 Eigenvalues --- 0.05447 0.07220 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14736 0.15126 0.16088 Eigenvalues --- 0.18493 0.22371 0.25907 0.26452 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28527 0.36633 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53860 0.62495 0.75610 0.76643 Eigenvalues --- 0.81651 Eigenvectors required to have negative eigenvalues: R6 R18 D28 D36 R2 1 -0.76459 0.23254 0.18915 -0.18348 -0.16939 D37 R1 R11 D1 D30 1 -0.16461 0.16227 0.15560 0.15019 0.14113 Angle between quadratic step and forces= 73.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011520 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63214 0.00001 0.00000 0.00000 0.00000 2.63214 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62409 -0.00001 0.00000 0.00015 0.00015 3.62425 R7 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R10 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62151 0.00001 0.00000 0.00002 0.00002 2.62153 R12 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.78078 0.00001 0.00000 0.00001 0.00001 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.05871 0.00000 0.00000 0.00001 0.00001 2.05872 A2 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A3 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A4 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A5 2.11133 0.00000 0.00000 0.00002 0.00002 2.11134 A6 1.67337 -0.00001 0.00000 0.00003 0.00003 1.67340 A7 2.04577 0.00000 0.00000 0.00003 0.00003 2.04579 A8 1.63238 0.00000 0.00000 -0.00002 -0.00002 1.63235 A9 1.66855 0.00000 0.00000 -0.00015 -0.00015 1.66841 A10 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.10674 0.00000 0.00000 0.00000 0.00000 2.10675 A12 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A13 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A14 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A15 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11887 A16 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A17 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A18 2.10212 0.00000 0.00000 0.00001 0.00001 2.10212 A19 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A20 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A21 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 A29 2.09590 -0.00003 0.00000 -0.00007 -0.00007 2.09583 D1 0.53184 0.00000 0.00000 -0.00003 -0.00003 0.53181 D2 -2.91671 0.00000 0.00000 0.00014 0.00014 -2.91657 D3 -1.16878 0.00000 0.00000 -0.00002 -0.00002 -1.16880 D4 -2.77179 0.00000 0.00000 0.00002 0.00002 -2.77177 D5 0.06284 0.00000 0.00000 0.00018 0.00018 0.06303 D6 1.81077 0.00000 0.00000 0.00003 0.00003 1.81080 D7 -0.02238 0.00000 0.00000 0.00005 0.00005 -0.02233 D8 2.99125 0.00000 0.00000 0.00006 0.00006 2.99131 D9 -3.00284 0.00000 0.00000 0.00000 0.00000 -3.00284 D10 0.01079 0.00000 0.00000 0.00001 0.00001 0.01080 D11 -0.51193 0.00000 0.00000 -0.00002 -0.00002 -0.51195 D12 2.61754 0.00000 0.00000 -0.00006 -0.00006 2.61748 D13 2.92528 0.00000 0.00000 -0.00018 -0.00018 2.92510 D14 -0.22843 0.00000 0.00000 -0.00022 -0.00022 -0.22865 D15 1.21234 -0.00001 0.00000 0.00000 0.00000 1.21234 D16 -1.94137 -0.00001 0.00000 -0.00005 -0.00005 -1.94142 D17 1.12062 -0.00001 0.00000 -0.00024 -0.00024 1.12037 D18 -0.97726 -0.00001 0.00000 -0.00024 -0.00024 -0.97750 D19 -3.03331 -0.00001 0.00000 -0.00025 -0.00025 -3.03355 D20 0.01289 0.00000 0.00000 0.00005 0.00005 0.01294 D21 3.13847 0.00000 0.00000 0.00001 0.00001 3.13848 D22 -3.11612 0.00000 0.00000 0.00010 0.00010 -3.11602 D23 0.00946 0.00000 0.00000 0.00006 0.00006 0.00952 D24 0.02148 0.00000 0.00000 0.00004 0.00004 0.02153 D25 -3.12222 0.00000 0.00000 0.00004 0.00004 -3.12218 D26 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D27 0.00613 0.00000 0.00000 -0.00001 -0.00001 0.00612 D28 0.47630 0.00000 0.00000 -0.00004 -0.00004 0.47625 D29 -3.04034 0.00000 0.00000 -0.00001 -0.00001 -3.04035 D30 -2.64962 0.00000 0.00000 -0.00001 -0.00001 -2.64963 D31 0.11692 0.00000 0.00000 0.00003 0.00003 0.11695 D32 3.13872 0.00000 0.00000 0.00003 0.00003 3.13875 D33 0.00745 0.00000 0.00000 0.00005 0.00005 0.00750 D34 -0.01984 0.00000 0.00000 -0.00001 -0.00001 -0.01985 D35 3.13207 0.00000 0.00000 0.00001 0.00001 3.13208 D36 -0.49155 0.00000 0.00000 -0.00001 -0.00001 -0.49156 D37 2.77946 0.00000 0.00000 -0.00002 -0.00002 2.77944 D38 3.04099 0.00000 0.00000 -0.00004 -0.00004 3.04095 D39 0.02882 0.00000 0.00000 -0.00006 -0.00006 0.02877 D40 1.84470 0.00000 0.00000 0.00025 0.00025 1.84495 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000508 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-3.643551D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,16) 1.9178 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0806 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0816 -DE/DX = 0.0 ! ! R16 R(11,14) 1.08 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0796 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9556 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.9611 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4218 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5458 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9702 -DE/DX = 0.0 ! ! A6 A(1,2,16) 95.877 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2139 -DE/DX = 0.0 ! ! A8 A(3,2,16) 93.5284 -DE/DX = 0.0 ! ! A9 A(9,2,16) 95.6011 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1685 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7076 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1199 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2465 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3446 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4024 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6326 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.252 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.4425 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.708 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3792 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.5005 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.5076 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.4151 -DE/DX = 0.0 ! ! A24 A(7,10,18) 113.0772 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.2969 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.6917 -DE/DX = 0.0 ! ! A27 A(14,11,19) 113.0091 -DE/DX = 0.0 ! ! A28 A(16,15,17) 130.6963 -DE/DX = 0.0 ! ! A29 A(2,16,15) 120.0864 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.4725 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -167.1151 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -66.9661 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -158.8118 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 3.6006 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) 103.7496 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.2821 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 171.3862 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -172.0499 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.6183 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -29.3315 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 149.9742 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 167.6063 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -13.088 -DE/DX = 0.0 ! ! D15 D(16,2,3,4) 69.462 -DE/DX = 0.0 ! ! D16 D(16,2,3,10) -111.2324 -DE/DX = 0.0 ! ! D17 D(1,2,16,15) 64.2065 -DE/DX = 0.0 ! ! D18 D(3,2,16,15) -55.993 -DE/DX = 0.0 ! ! D19 D(9,2,16,15) -173.7956 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.7384 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 179.8208 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -178.5404 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 0.542 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 1.231 -DE/DX = 0.0 ! ! D25 D(2,3,10,18) -178.8898 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.5281 -DE/DX = 0.0 ! ! D27 D(4,3,10,18) 0.3511 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 27.2897 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -174.1989 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -151.8122 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) 6.6992 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) 179.8355 -DE/DX = 0.0 ! ! D33 D(3,4,11,19) 0.4269 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) -1.1369 -DE/DX = 0.0 ! ! D35 D(5,4,11,19) 179.4545 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -28.1638 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) 159.2514 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) 174.2361 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) 1.6514 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 15:46:05 2017.