Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040007/Gau-37055.inp" -scrdir="/home/scan-user-1/run/10040007/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 37056. 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: ES64L-G09RevD.01 24-Apr-2013 2-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.416689.cx1/rwf ----------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rpm6 geom=connectivity ----------------------------------------------------- 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=2,116=1,140=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=1,116=1,135=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 3.05946 0.52859 -0.27221 C 1.91794 1.31978 -0.15978 C 0.66271 0.74112 0.10024 C 0.55909 -0.65234 0.24426 C 1.71891 -1.44368 0.12687 C 2.95803 -0.86044 -0.12904 H -0.59325 2.42078 -0.58112 H 4.02553 0.98766 -0.47293 H 1.99985 2.40019 -0.27705 C -0.43023 1.61355 0.16599 C -0.64948 -1.30048 0.52579 H 1.6459 -2.52471 0.23461 H 3.84622 -1.48366 -0.2196 H -0.69245 -2.29116 0.03112 H -0.66535 -0.76954 1.49996 H -0.1832 1.39097 1.22614 O -2.74995 1.01502 0.40827 S -2.7095 -0.44286 0.05761 O -2.97969 -1.17401 -1.14127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4001 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4064 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.409 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1119 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.1111 calculate D2E/DX2 analytically ! ! R15 R(10,17) 2.4079 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1081 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.1096 calculate D2E/DX2 analytically ! ! R18 R(11,18) 2.28 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.5 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.43 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7173 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1708 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1118 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8259 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5137 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6603 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5342 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 116.6812 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.764 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2015 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.9262 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 117.862 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8172 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6158 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5668 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9036 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0184 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0779 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.3641 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 75.3096 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 127.0064 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 145.0 calculate D2E/DX2 analytically ! ! A23 A(7,10,17) 96.1324 calculate D2E/DX2 analytically ! ! A24 A(16,10,17) 93.9213 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.9526 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 88.1298 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 124.37 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 145.0 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 102.0977 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 89.2764 calculate D2E/DX2 analytically ! ! A31 A(10,17,18) 101.0747 calculate D2E/DX2 analytically ! ! A32 A(11,18,17) 109.9956 calculate D2E/DX2 analytically ! ! A33 A(11,18,19) 98.6585 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 133.459 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1944 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.6787 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9585 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1684 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1046 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7739 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9518 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0733 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1904 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.6014 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.6824 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2715 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0963 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.9028 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.3884 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.8051 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 45.1323 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -101.6322 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) 174.6296 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -133.2046 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 80.0308 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) -3.7074 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0092 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8346 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.8761 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2985 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 145.9607 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -64.1433 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 23.6995 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -35.2178 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 114.6782 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -157.4789 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0129 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.8656 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.8384 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.0401 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,18) -16.0042 calculate D2E/DX2 analytically ! ! D38 D(7,10,17,18) 123.0351 calculate D2E/DX2 analytically ! ! D39 D(16,10,17,18) -90.5397 calculate D2E/DX2 analytically ! ! D40 D(4,11,18,17) -42.4079 calculate D2E/DX2 analytically ! ! D41 D(4,11,18,19) 100.3238 calculate D2E/DX2 analytically ! ! D42 D(14,11,18,17) -168.5415 calculate D2E/DX2 analytically ! ! D43 D(14,11,18,19) -25.8098 calculate D2E/DX2 analytically ! ! D44 D(15,11,18,17) 44.8305 calculate D2E/DX2 analytically ! ! D45 D(15,11,18,19) -172.4378 calculate D2E/DX2 analytically ! ! D46 D(10,17,18,11) 26.9665 calculate D2E/DX2 analytically ! ! D47 D(10,17,18,19) -97.472 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 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 3.059460 0.528587 -0.272214 2 6 0 1.917936 1.319784 -0.159781 3 6 0 0.662713 0.741116 0.100235 4 6 0 0.559087 -0.652335 0.244255 5 6 0 1.718908 -1.443681 0.126870 6 6 0 2.958032 -0.860439 -0.129035 7 1 0 -0.593246 2.420776 -0.581121 8 1 0 4.025525 0.987663 -0.472929 9 1 0 1.999847 2.400189 -0.277046 10 6 0 -0.430231 1.613555 0.165993 11 6 0 -0.649482 -1.300485 0.525792 12 1 0 1.645897 -2.524707 0.234613 13 1 0 3.846219 -1.483664 -0.219604 14 1 0 -0.692453 -2.291164 0.031124 15 1 0 -0.665347 -0.769537 1.499958 16 1 0 -0.183201 1.390968 1.226143 17 8 0 -2.749953 1.015015 0.408274 18 16 0 -2.709502 -0.442859 0.057609 19 8 0 -2.979691 -1.174012 -1.141271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393453 0.000000 3 C 2.434807 1.406432 0.000000 4 C 2.813038 2.428779 1.404701 0.000000 5 C 2.417889 2.785412 2.426849 1.408969 0.000000 6 C 1.400065 2.415806 2.808208 2.436717 1.393229 7 H 4.125296 2.774121 2.205207 3.384247 4.558655 8 H 1.088264 2.156455 3.420206 3.901300 3.404655 9 H 2.150743 1.089833 2.163976 3.415472 3.875231 10 C 3.680642 2.388790 1.400000 2.473688 3.737248 11 C 4.211718 3.731950 2.463958 1.400000 2.406016 12 H 3.402593 3.874231 3.413255 2.164954 1.088833 13 H 2.161229 3.403113 3.897006 3.422208 2.155712 14 H 4.703175 4.459767 3.322043 2.073050 2.557744 15 H 4.324339 3.713939 2.450518 1.757773 2.832757 16 H 3.674728 2.518061 1.550983 2.385411 3.586315 17 O 5.869323 4.712192 3.437469 3.709003 5.108335 18 S 5.859472 4.956546 3.574276 3.280608 4.540623 19 O 6.334465 5.582929 4.298391 3.835985 4.874191 6 7 8 9 10 6 C 0.000000 7 H 4.856164 0.000000 8 H 2.161778 4.837207 0.000000 9 H 3.401723 2.610942 2.477291 0.000000 10 C 4.205712 1.111917 4.544637 2.592365 0.000000 11 C 3.692776 3.882808 5.299882 4.621523 2.944342 12 H 2.150285 5.489717 4.301161 4.964038 4.630359 13 H 1.088801 5.923192 2.490739 4.300779 5.294287 14 H 3.924113 4.752585 5.767503 5.417771 3.915837 15 H 3.973758 3.809749 5.383708 4.506458 2.741143 16 H 4.095447 2.120105 4.556630 2.836160 1.111074 17 O 6.032174 2.757979 6.832596 4.994894 2.407916 18 S 5.685961 3.617585 6.905683 5.511160 3.071752 19 O 6.031543 4.351022 7.361561 6.190121 3.997401 11 12 13 14 15 11 C 0.000000 12 H 2.617684 0.000000 13 H 4.560756 2.476187 0.000000 14 H 1.108146 2.358777 4.616759 0.000000 15 H 1.109575 3.166002 4.880686 2.115079 0.000000 16 H 2.819899 4.434100 5.156542 3.904549 2.230521 17 O 3.128471 5.646529 7.081462 3.912335 2.953300 18 S 2.280000 4.830623 6.643613 2.735949 2.523026 19 O 2.867921 5.011337 6.894810 2.802499 3.534952 16 17 18 19 16 H 0.000000 17 O 2.720012 0.000000 18 S 3.333255 1.500000 0.000000 19 O 4.472598 2.691786 1.430000 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 -3.326236 0.420120 0.324818 2 6 0 -2.231922 1.280071 0.256462 3 6 0 -0.948123 0.790352 -0.043682 4 6 0 -0.767341 -0.583610 -0.273318 5 6 0 -1.879877 -1.445047 -0.199952 6 6 0 -3.147891 -0.949608 0.096303 7 1 0 0.216435 2.493739 0.734274 8 1 0 -4.315061 0.810654 0.557257 9 1 0 -2.373611 2.344935 0.440104 10 6 0 0.093469 1.725665 -0.060271 11 6 0 0.473626 -1.143898 -0.599012 12 1 0 -1.746967 -2.511615 -0.374093 13 1 0 -3.998893 -1.626490 0.152104 14 1 0 0.576005 -2.158883 -0.166217 15 1 0 0.452240 -0.554466 -1.538837 16 1 0 -0.148635 1.554536 -1.131059 17 8 0 2.441302 1.275340 -0.348281 18 16 0 2.485597 -0.201158 -0.087529 19 8 0 2.805537 -0.987610 1.063136 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2401804 0.5810378 0.4909500 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 331.3659086654 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) = 0.180269105633 A.U. after 24 cycles NFock= 23 Conv=0.86D-08 -V/T= 1.0053 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=1.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.76D-03 Max=2.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=7.53D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.93D-04 Max=2.56D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.38D-05 Max=6.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.80D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-06 Max=2.99D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 56 RMS=3.68D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 38 RMS=1.12D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 12 RMS=2.78D-08 Max=2.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=7.46D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14662 -1.13465 -1.05385 -1.04089 -1.01864 Alpha occ. eigenvalues -- -0.90246 -0.85166 -0.78572 -0.73744 -0.70468 Alpha occ. eigenvalues -- -0.63499 -0.61567 -0.59635 -0.57509 -0.55088 Alpha occ. eigenvalues -- -0.53518 -0.52899 -0.52278 -0.51253 -0.49798 Alpha occ. eigenvalues -- -0.46728 -0.45580 -0.45119 -0.41762 -0.41210 Alpha occ. eigenvalues -- -0.38391 -0.36665 -0.33568 -0.28681 Alpha virt. eigenvalues -- -0.08000 -0.00972 -0.00126 0.01567 0.03620 Alpha virt. eigenvalues -- 0.07793 0.11397 0.11937 0.13223 0.15350 Alpha virt. eigenvalues -- 0.15786 0.16253 0.16435 0.17239 0.17418 Alpha virt. eigenvalues -- 0.18755 0.19716 0.19840 0.20738 0.21107 Alpha virt. eigenvalues -- 0.21524 0.21796 0.23110 0.28641 0.29660 Alpha virt. eigenvalues -- 0.30139 0.30998 0.33585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.182806 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.108801 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.208473 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.841264 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.231912 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080583 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.809956 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844959 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853233 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.109820 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.597696 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835759 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.853506 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.794623 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.797463 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.783309 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.652323 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.782916 19 O 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.630599 Mulliken charges: 1 1 C -0.182806 2 C -0.108801 3 C -0.208473 4 C 0.158736 5 C -0.231912 6 C -0.080583 7 H 0.190044 8 H 0.155041 9 H 0.146767 10 C -0.109820 11 C -0.597696 12 H 0.164241 13 H 0.146494 14 H 0.205377 15 H 0.202537 16 H 0.216691 17 O -0.652323 18 S 1.217084 19 O -0.630599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027765 2 C 0.037966 3 C -0.208473 4 C 0.158736 5 C -0.067671 6 C 0.065911 10 C 0.296915 11 C -0.189782 17 O -0.652323 18 S 1.217084 19 O -0.630599 APT charges: 1 1 C -0.182806 2 C -0.108801 3 C -0.208473 4 C 0.158736 5 C -0.231912 6 C -0.080583 7 H 0.190044 8 H 0.155041 9 H 0.146767 10 C -0.109820 11 C -0.597696 12 H 0.164241 13 H 0.146494 14 H 0.205377 15 H 0.202537 16 H 0.216691 17 O -0.652323 18 S 1.217084 19 O -0.630599 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027765 2 C 0.037966 3 C -0.208473 4 C 0.158736 5 C -0.067671 6 C 0.065911 10 C 0.296915 11 C -0.189782 17 O -0.652323 18 S 1.217084 19 O -0.630599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3086 Y= 1.2970 Z= -2.2855 Tot= 5.0468 N-N= 3.313659086654D+02 E-N=-5.913112109301D+02 KE=-3.401186495532D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 150.720 -7.474 154.302 -5.006 -3.313 38.587 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 -0.012248831 0.029563668 0.000651423 2 6 0.046155134 -0.002840861 -0.023799336 3 6 0.026017182 -0.007042673 -0.056959138 4 6 0.007550941 -0.016733756 -0.018690415 5 6 0.043528704 -0.004112233 -0.016808260 6 6 -0.016986605 -0.026334842 0.004849522 7 1 -0.007016117 -0.011081743 0.024500382 8 1 0.000458005 0.000274239 0.001453593 9 1 0.000318050 0.000284326 -0.000017560 10 6 0.006553056 0.017317800 -0.000399870 11 6 0.003380832 0.013035420 -0.001738827 12 1 -0.000348130 -0.000445088 0.000623480 13 1 0.000754299 -0.000166254 0.000815504 14 1 -0.016821610 0.006603086 0.024934085 15 1 -0.043298441 -0.027645534 0.019569778 16 1 -0.071137196 0.039800813 0.049153638 17 8 0.029348490 -0.042695398 -0.019569821 18 16 0.003742705 0.025236224 0.011671649 19 8 0.000049533 0.006982805 -0.000239827 ------------------------------------------------------------------- Cartesian Forces: Max 0.071137196 RMS 0.022874387 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.094201520 RMS 0.020443861 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09411 -0.00559 -0.00206 0.00169 0.00356 Eigenvalues --- 0.00811 0.00865 0.00970 0.01150 0.01817 Eigenvalues --- 0.01923 0.02010 0.02319 0.02432 0.02561 Eigenvalues --- 0.02829 0.03041 0.03318 0.04078 0.06039 Eigenvalues --- 0.07470 0.08737 0.09847 0.10883 0.10910 Eigenvalues --- 0.11247 0.11349 0.12151 0.13335 0.14537 Eigenvalues --- 0.15239 0.15598 0.17005 0.23264 0.23937 Eigenvalues --- 0.25033 0.25318 0.26387 0.26450 0.27581 Eigenvalues --- 0.28097 0.30640 0.31949 0.42136 0.47353 Eigenvalues --- 0.49230 0.52982 0.53367 0.60307 0.63385 Eigenvalues --- 0.72970 Eigenvectors required to have negative eigenvalues: R15 R18 A30 A31 D18 1 -0.61940 -0.49399 0.19044 0.18183 0.17025 D31 D28 A21 D21 R19 1 -0.16859 -0.14143 -0.13806 0.13540 0.12693 RFO step: Lambda0=1.947814872D-03 Lambda=-1.13017827D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.05300071 RMS(Int)= 0.00373848 Iteration 2 RMS(Cart)= 0.00338304 RMS(Int)= 0.00172125 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00172123 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00172123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 -0.01654 0.00000 -0.02547 -0.02544 2.60781 R2 2.64574 0.02222 0.00000 0.02742 0.02754 2.67328 R3 2.05652 0.00025 0.00000 -0.00006 -0.00006 2.05646 R4 2.65777 0.03448 0.00000 0.02743 0.02734 2.68511 R5 2.05949 0.00031 0.00000 0.00038 0.00038 2.05987 R6 2.65450 0.04071 0.00000 0.02480 0.02419 2.67869 R7 2.64562 0.06833 0.00000 0.00016 -0.00045 2.64516 R8 2.66256 0.03043 0.00000 0.03125 0.03122 2.69379 R9 2.64562 0.05307 0.00000 -0.00913 -0.00906 2.63656 R10 2.63282 -0.01471 0.00000 -0.02655 -0.02645 2.60637 R11 2.05760 0.00053 0.00000 0.00047 0.00047 2.05807 R12 2.05754 0.00064 0.00000 0.00107 0.00107 2.05860 R13 2.10122 -0.02348 0.00000 -0.02241 -0.02241 2.07880 R14 2.09963 0.02311 0.00000 -0.00940 -0.00940 2.09022 R15 4.55030 -0.01970 0.00000 -0.09554 -0.09576 4.45454 R16 2.09409 -0.01638 0.00000 -0.02255 -0.02255 2.07154 R17 2.09679 0.00457 0.00000 -0.00853 -0.00853 2.08827 R18 4.30858 -0.01265 0.00000 0.11196 0.11250 4.42107 R19 2.83459 -0.04023 0.00000 -0.03330 -0.03282 2.80177 R20 2.70231 -0.00338 0.00000 -0.00511 -0.00511 2.69720 A1 2.08946 0.00517 0.00000 0.00189 0.00182 2.09128 A2 2.09738 -0.00262 0.00000 0.00596 0.00600 2.10337 A3 2.09635 -0.00255 0.00000 -0.00785 -0.00782 2.08853 A4 2.10881 0.00117 0.00000 0.00509 0.00480 2.11361 A5 2.08591 -0.00088 0.00000 0.00451 0.00464 2.09055 A6 2.08847 -0.00028 0.00000 -0.00959 -0.00946 2.07901 A7 2.08627 -0.00582 0.00000 -0.00575 -0.00535 2.08091 A8 2.03647 0.01433 0.00000 0.00561 0.00672 2.04320 A9 2.16009 -0.00849 0.00000 -0.00011 -0.00170 2.15839 A10 2.08046 -0.01094 0.00000 -0.01098 -0.01093 2.06953 A11 2.14547 -0.00084 0.00000 -0.00211 -0.00276 2.14270 A12 2.05708 0.01176 0.00000 0.01323 0.01382 2.07090 A13 2.10866 0.00377 0.00000 0.00582 0.00567 2.11433 A14 2.08769 -0.00230 0.00000 -0.01254 -0.01247 2.07522 A15 2.08683 -0.00147 0.00000 0.00673 0.00680 2.09364 A16 2.09271 0.00664 0.00000 0.00390 0.00390 2.09661 A17 2.09472 -0.00348 0.00000 -0.00915 -0.00915 2.08557 A18 2.09575 -0.00317 0.00000 0.00525 0.00525 2.10100 A19 2.13566 0.00605 0.00000 -0.00048 -0.00315 2.13250 A20 1.31440 0.09420 0.00000 0.12122 0.12067 1.43507 A21 2.21668 -0.01527 0.00000 -0.01260 -0.01451 2.20217 A22 2.53073 -0.03521 0.00000 -0.03402 -0.03925 2.49148 A23 1.67783 -0.00984 0.00000 -0.02310 -0.02149 1.65634 A24 1.63924 -0.05910 0.00000 -0.06510 -0.06538 1.57386 A25 1.93649 0.01484 0.00000 0.03712 0.03444 1.97093 A26 1.53815 0.04296 0.00000 0.07609 0.07587 1.61403 A27 2.17067 -0.01135 0.00000 0.02102 0.01976 2.19043 A28 2.53073 -0.02366 0.00000 -0.00887 -0.01839 2.51234 A29 1.78194 -0.01274 0.00000 -0.02770 -0.02648 1.75546 A30 1.55817 -0.02209 0.00000 -0.10883 -0.11037 1.44780 A31 1.76409 0.02380 0.00000 0.11494 0.11493 1.87902 A32 1.91979 0.00944 0.00000 -0.07086 -0.07370 1.84608 A33 1.72192 0.00132 0.00000 0.00263 0.00161 1.72352 A34 2.32930 -0.01194 0.00000 -0.00608 -0.00669 2.32261 D1 0.00339 0.00159 0.00000 0.00849 0.00881 0.01220 D2 -3.13598 -0.00006 0.00000 0.00008 0.00036 -3.13562 D3 -3.14087 0.00182 0.00000 0.01008 0.01021 -3.13066 D4 0.00294 0.00017 0.00000 0.00168 0.00177 0.00471 D5 -0.00183 -0.00045 0.00000 -0.00014 -0.00013 -0.00196 D6 3.13765 0.00019 0.00000 0.00152 0.00133 3.13897 D7 -3.14075 -0.00068 0.00000 -0.00175 -0.00154 3.14089 D8 -0.00128 -0.00004 0.00000 -0.00009 -0.00008 -0.00136 D9 -0.00332 -0.00137 0.00000 -0.01304 -0.01334 -0.01667 D10 -3.11718 -0.00171 0.00000 -0.00343 -0.00270 -3.11988 D11 3.13605 0.00028 0.00000 -0.00461 -0.00494 3.13111 D12 0.02219 -0.00006 0.00000 0.00501 0.00571 0.02790 D13 0.00168 0.00001 0.00000 0.00917 0.00912 0.01080 D14 3.12244 -0.00082 0.00000 0.01783 0.01872 3.14116 D15 3.11347 0.00076 0.00000 -0.00108 -0.00214 3.11133 D16 -0.04896 -0.00007 0.00000 0.00758 0.00746 -0.04149 D17 0.78771 0.01047 0.00000 -0.03046 -0.02826 0.75944 D18 -1.77382 -0.01863 0.00000 -0.07831 -0.07934 -1.85316 D19 3.04786 -0.02128 0.00000 -0.09349 -0.09245 2.95541 D20 -2.32486 0.01004 0.00000 -0.02031 -0.01705 -2.34190 D21 1.39680 -0.01906 0.00000 -0.06816 -0.06812 1.32868 D22 -0.06471 -0.02171 0.00000 -0.08333 -0.08123 -0.14594 D23 -0.00016 0.00111 0.00000 -0.00100 -0.00073 -0.00089 D24 -3.13871 -0.00053 0.00000 -0.00536 -0.00507 3.13941 D25 -3.12198 0.00203 0.00000 -0.00905 -0.00975 -3.13172 D26 0.02266 0.00039 0.00000 -0.01342 -0.01409 0.00858 D27 2.54749 -0.00151 0.00000 0.03230 0.02941 2.57690 D28 -1.11951 0.00873 0.00000 0.09733 0.09679 -1.02272 D29 0.41363 0.01206 0.00000 0.01627 0.01417 0.42780 D30 -0.61467 -0.00258 0.00000 0.04058 0.03874 -0.57593 D31 2.00151 0.00766 0.00000 0.10562 0.10612 2.10764 D32 -2.74853 0.01099 0.00000 0.02455 0.02350 -2.72503 D33 0.00022 -0.00091 0.00000 -0.00359 -0.00389 -0.00367 D34 -3.13925 -0.00156 0.00000 -0.00524 -0.00534 3.13859 D35 3.13877 0.00072 0.00000 0.00074 0.00046 3.13923 D36 -0.00070 0.00008 0.00000 -0.00091 -0.00099 -0.00169 D37 -0.27933 0.02385 0.00000 0.12896 0.13209 -0.14724 D38 2.14737 0.00539 0.00000 0.08575 0.08717 2.23454 D39 -1.58022 -0.05182 0.00000 0.02420 0.02833 -1.55188 D40 -0.74016 -0.00662 0.00000 0.09442 0.09165 -0.64851 D41 1.75098 -0.01409 0.00000 0.03697 0.03696 1.78794 D42 -2.94160 -0.00642 0.00000 0.05296 0.05352 -2.88808 D43 -0.45047 -0.01389 0.00000 -0.00448 -0.00116 -0.45163 D44 0.78244 0.03085 0.00000 0.11112 0.10515 0.88759 D45 -3.00961 0.02338 0.00000 0.05368 0.05046 -2.95915 D46 0.47066 0.00263 0.00000 -0.10613 -0.10546 0.36519 D47 -1.70121 0.00014 0.00000 -0.00503 -0.00564 -1.70684 Item Value Threshold Converged? Maximum Force 0.094202 0.000450 NO RMS Force 0.020444 0.000300 NO Maximum Displacement 0.224535 0.001800 NO RMS Displacement 0.052209 0.001200 NO Predicted change in Energy=-4.143649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.076715 0.536321 -0.289018 2 6 0 1.949927 1.323165 -0.164104 3 6 0 0.681430 0.748937 0.118963 4 6 0 0.573252 -0.657915 0.254538 5 6 0 1.750780 -1.448969 0.114230 6 6 0 2.973496 -0.867569 -0.148859 7 1 0 -0.564126 2.436113 -0.522748 8 1 0 4.045321 0.987153 -0.495907 9 1 0 2.029282 2.404348 -0.277775 10 6 0 -0.409123 1.622575 0.201306 11 6 0 -0.634340 -1.299148 0.532289 12 1 0 1.674122 -2.530246 0.219417 13 1 0 3.865984 -1.483820 -0.250936 14 1 0 -0.704906 -2.293194 0.075592 15 1 0 -0.771791 -0.736553 1.473437 16 1 0 -0.302020 1.414579 1.282380 17 8 0 -2.681967 1.005358 0.300344 18 16 0 -2.762814 -0.454333 0.053441 19 8 0 -3.048704 -1.232031 -1.108722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379992 0.000000 3 C 2.439066 1.420897 0.000000 4 C 2.826478 2.448503 1.417503 0.000000 5 C 2.421174 2.793180 2.444242 1.425491 0.000000 6 C 1.414639 2.418107 2.817514 2.442920 1.379230 7 H 4.113340 2.772677 2.193118 3.386859 4.567099 8 H 1.088233 2.147947 3.427912 3.914675 3.401746 9 H 2.141674 1.090035 2.171288 3.432322 3.883205 10 C 3.683942 2.405886 1.399761 2.483652 3.755948 11 C 4.220832 3.746989 2.469158 1.395208 2.426112 12 H 3.410220 3.882258 3.427618 2.172273 1.089083 13 H 2.169185 3.399703 3.906842 3.432158 2.146776 14 H 4.737061 4.492621 3.343407 2.083230 2.597038 15 H 4.420119 3.785726 2.480551 1.816877 2.952684 16 H 3.828378 2.678047 1.662466 2.473417 3.711936 17 O 5.807733 4.665956 3.378030 3.655821 5.070267 18 S 5.932855 5.041502 3.648968 3.348316 4.622286 19 O 6.428043 5.692770 4.398334 3.912372 4.957592 6 7 8 9 10 6 C 0.000000 7 H 4.854779 0.000000 8 H 2.170079 4.831895 0.000000 9 H 3.407873 2.605146 2.473952 0.000000 10 C 4.214919 1.100056 4.553234 2.605092 0.000000 11 C 3.696851 3.882037 5.308822 4.633246 2.949023 12 H 2.142078 5.497752 4.301903 4.972279 4.646090 13 H 1.089367 5.921624 2.489554 4.300238 5.303843 14 H 3.951383 4.769086 5.801030 5.446793 3.928936 15 H 4.083648 3.754157 5.482157 4.558291 2.704687 16 H 4.240949 2.090626 4.716394 2.974675 1.106099 17 O 5.974437 2.685105 6.774272 4.948460 2.357241 18 S 5.754732 3.677078 6.980714 5.589807 3.142495 19 O 6.109097 4.468979 7.458251 6.300767 4.102723 11 12 13 14 15 11 C 0.000000 12 H 2.634860 0.000000 13 H 4.571703 2.473965 0.000000 14 H 1.096211 2.395131 4.653466 0.000000 15 H 1.105064 3.282131 5.004081 2.093222 0.000000 16 H 2.835029 4.538355 5.303210 3.919980 2.210104 17 O 3.091492 5.610931 7.026776 3.852237 2.838869 18 S 2.339531 4.901363 6.715166 2.759870 2.461750 19 O 2.920030 5.074879 6.972238 2.832323 3.478129 16 17 18 19 16 H 0.000000 17 O 2.606915 0.000000 18 S 3.325452 1.482631 0.000000 19 O 4.501799 2.669433 1.427295 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 -3.347395 0.401652 0.341198 2 6 0 -2.276006 1.267287 0.256454 3 6 0 -0.975330 0.795818 -0.067440 4 6 0 -0.776272 -0.590428 -0.286562 5 6 0 -1.897863 -1.464514 -0.186404 6 6 0 -3.153525 -0.981702 0.117705 7 1 0 0.162854 2.521199 0.665611 8 1 0 -4.341475 0.774514 0.580010 9 1 0 -2.425119 2.332329 0.434293 10 6 0 0.054615 1.743015 -0.104348 11 6 0 0.468088 -1.132981 -0.608755 12 1 0 -1.751351 -2.530325 -0.355763 13 1 0 -4.002561 -1.660571 0.188373 14 1 0 0.608245 -2.145229 -0.212031 15 1 0 0.559132 -0.508347 -1.515789 16 1 0 -0.049083 1.592092 -1.195185 17 8 0 2.362032 1.284391 -0.252926 18 16 0 2.541004 -0.178707 -0.093210 19 8 0 2.888645 -1.002544 1.019270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2359494 0.5710748 0.4819207 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 330.4835269714 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.003043 -0.000893 -0.004556 Ang= -0.64 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) = 0.138769964750 A.U. after 19 cycles NFock= 18 Conv=0.52D-08 -V/T= 1.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008288060 0.021245005 0.000589556 2 6 0.031805118 -0.002995063 -0.021941297 3 6 0.017727817 0.000268693 -0.043348606 4 6 0.004544434 -0.014765936 -0.010862479 5 6 0.030141403 -0.002723794 -0.015759428 6 6 -0.011815551 -0.019044591 0.003318264 7 1 -0.007415790 -0.006763447 0.020349831 8 1 0.000598663 -0.000187053 0.001460454 9 1 -0.000304876 0.000268738 0.000208109 10 6 0.020614755 0.004135594 0.009802695 11 6 0.014537814 0.016512235 0.001726562 12 1 -0.000755370 -0.000296496 0.000684186 13 1 0.000826958 0.000266522 0.000777636 14 1 -0.015266913 0.004400871 0.021489697 15 1 -0.037601234 -0.024516672 0.011991380 16 1 -0.064989717 0.030562080 0.027298885 17 8 0.021477854 -0.032042278 -0.011827896 18 16 0.003998557 0.020364138 0.004270140 19 8 0.000164141 0.005311455 -0.000227689 ------------------------------------------------------------------- Cartesian Forces: Max 0.064989717 RMS 0.018101230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072407742 RMS 0.015558712 Search for a saddle point. Step number 2 out of a maximum of 111 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 --- -0.09405 -0.00301 -0.00052 0.00261 0.00358 Eigenvalues --- 0.00822 0.00856 0.00970 0.01150 0.01818 Eigenvalues --- 0.01926 0.02010 0.02318 0.02431 0.02561 Eigenvalues --- 0.02829 0.03041 0.03327 0.04075 0.06024 Eigenvalues --- 0.07408 0.08677 0.09855 0.10736 0.10909 Eigenvalues --- 0.11242 0.11347 0.12080 0.12886 0.14512 Eigenvalues --- 0.15237 0.15592 0.17001 0.23254 0.23934 Eigenvalues --- 0.24972 0.25306 0.26386 0.26449 0.27580 Eigenvalues --- 0.28097 0.30670 0.31883 0.42110 0.47332 Eigenvalues --- 0.49229 0.52974 0.53363 0.60243 0.63322 Eigenvalues --- 0.72800 Eigenvectors required to have negative eigenvalues: R15 R18 A30 A31 D31 1 -0.62038 -0.49324 0.19058 0.18929 -0.17338 D18 D28 A21 D21 R19 1 0.16589 -0.14673 -0.14501 0.13128 0.12976 RFO step: Lambda0=6.675508393D-04 Lambda=-8.57011476D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.10242588 RMS(Int)= 0.00865346 Iteration 2 RMS(Cart)= 0.01311099 RMS(Int)= 0.00271149 Iteration 3 RMS(Cart)= 0.00014908 RMS(Int)= 0.00270972 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00270972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60781 -0.01122 0.00000 -0.02480 -0.02439 2.58342 R2 2.67328 0.01572 0.00000 0.02513 0.02595 2.69923 R3 2.05646 0.00018 0.00000 0.00027 0.00027 2.05673 R4 2.68511 0.02439 0.00000 0.03266 0.03225 2.71736 R5 2.05987 0.00022 0.00000 0.00076 0.00076 2.06062 R6 2.67869 0.02909 0.00000 0.01803 0.01640 2.69509 R7 2.64516 0.04559 0.00000 -0.00840 -0.00904 2.63612 R8 2.69379 0.02139 0.00000 0.03199 0.03161 2.72540 R9 2.63656 0.03558 0.00000 -0.00290 -0.00317 2.63339 R10 2.60637 -0.00999 0.00000 -0.02448 -0.02407 2.58230 R11 2.05807 0.00041 0.00000 0.00128 0.00128 2.05935 R12 2.05860 0.00045 0.00000 0.00005 0.00005 2.05866 R13 2.07880 -0.01735 0.00000 -0.02649 -0.02649 2.05232 R14 2.09022 0.01464 0.00000 -0.01903 -0.01903 2.07119 R15 4.45454 -0.01619 0.00000 0.08223 0.08177 4.53630 R16 2.07154 -0.01196 0.00000 -0.01255 -0.01255 2.05898 R17 2.08827 0.00241 0.00000 -0.01178 -0.01178 2.07649 R18 4.42107 -0.00803 0.00000 -0.03744 -0.03614 4.38494 R19 2.80177 -0.02978 0.00000 -0.06487 -0.06448 2.73728 R20 2.69720 -0.00274 0.00000 -0.00859 -0.00859 2.68861 A1 2.09128 0.00344 0.00000 -0.00001 0.00010 2.09138 A2 2.10337 -0.00128 0.00000 0.00798 0.00792 2.11129 A3 2.08853 -0.00217 0.00000 -0.00797 -0.00803 2.08050 A4 2.11361 0.00102 0.00000 0.01084 0.00967 2.12328 A5 2.09055 -0.00015 0.00000 0.00380 0.00435 2.09490 A6 2.07901 -0.00089 0.00000 -0.01469 -0.01411 2.06489 A7 2.08091 -0.00418 0.00000 -0.01123 -0.01032 2.07059 A8 2.04320 0.01025 0.00000 -0.00931 -0.00453 2.03867 A9 2.15839 -0.00607 0.00000 0.02043 0.01476 2.17315 A10 2.06953 -0.00775 0.00000 -0.01012 -0.00929 2.06023 A11 2.14270 -0.00023 0.00000 0.02112 0.01583 2.15854 A12 2.07090 0.00798 0.00000 -0.01082 -0.00652 2.06438 A13 2.11433 0.00292 0.00000 0.01075 0.00966 2.12398 A14 2.07522 -0.00232 0.00000 -0.01329 -0.01275 2.06247 A15 2.09364 -0.00061 0.00000 0.00254 0.00309 2.09672 A16 2.09661 0.00452 0.00000 -0.00052 -0.00041 2.09620 A17 2.08557 -0.00282 0.00000 -0.00754 -0.00760 2.07797 A18 2.10100 -0.00170 0.00000 0.00806 0.00801 2.10901 A19 2.13250 0.00257 0.00000 0.00449 -0.00104 2.13146 A20 1.43507 0.07241 0.00000 0.14294 0.14720 1.58227 A21 2.20217 -0.01198 0.00000 -0.09422 -0.10130 2.10087 A22 2.49148 -0.03364 0.00000 -0.09733 -0.10014 2.39134 A23 1.65634 -0.00723 0.00000 -0.03767 -0.03860 1.61773 A24 1.57386 -0.04683 0.00000 0.03884 0.04861 1.62247 A25 1.97093 0.01122 0.00000 0.02491 0.02428 1.99521 A26 1.61403 0.03360 0.00000 0.09586 0.09601 1.71004 A27 2.19043 -0.00989 0.00000 -0.05796 -0.06515 2.12528 A28 2.51234 -0.02491 0.00000 -0.08082 -0.08308 2.42926 A29 1.75546 -0.00966 0.00000 -0.03231 -0.03129 1.72417 A30 1.44780 -0.01798 0.00000 0.00072 0.00692 1.45472 A31 1.87902 0.01870 0.00000 0.04609 0.04127 1.92029 A32 1.84608 0.00521 0.00000 -0.00494 -0.00687 1.83922 A33 1.72352 0.00089 0.00000 0.02404 0.02310 1.74662 A34 2.32261 -0.00788 0.00000 0.03621 0.03541 2.35801 D1 0.01220 0.00157 0.00000 0.00705 0.00706 0.01926 D2 -3.13562 -0.00006 0.00000 -0.00251 -0.00320 -3.13882 D3 -3.13066 0.00181 0.00000 0.01114 0.01150 -3.11915 D4 0.00471 0.00018 0.00000 0.00157 0.00125 0.00595 D5 -0.00196 -0.00037 0.00000 0.00883 0.00934 0.00738 D6 3.13897 0.00015 0.00000 0.00842 0.00859 -3.13562 D7 3.14089 -0.00061 0.00000 0.00477 0.00496 -3.13733 D8 -0.00136 -0.00009 0.00000 0.00436 0.00421 0.00285 D9 -0.01667 -0.00133 0.00000 -0.02364 -0.02448 -0.04115 D10 -3.11988 -0.00146 0.00000 -0.02124 -0.02259 3.14072 D11 3.13111 0.00028 0.00000 -0.01420 -0.01445 3.11666 D12 0.02790 0.00016 0.00000 -0.01180 -0.01256 0.01534 D13 0.01080 -0.00005 0.00000 0.02407 0.02513 0.03593 D14 3.14116 -0.00013 0.00000 0.04423 0.04619 -3.09583 D15 3.11133 0.00047 0.00000 0.02074 0.02257 3.13389 D16 -0.04149 0.00038 0.00000 0.04090 0.04363 0.00214 D17 0.75944 0.00789 0.00000 -0.05434 -0.05243 0.70701 D18 -1.85316 -0.01944 0.00000 -0.06360 -0.06789 -1.92105 D19 2.95541 -0.01725 0.00000 -0.23885 -0.23071 2.72470 D20 -2.34190 0.00769 0.00000 -0.05102 -0.04978 -2.39168 D21 1.32868 -0.01964 0.00000 -0.06028 -0.06524 1.26344 D22 -0.14594 -0.01745 0.00000 -0.23553 -0.22806 -0.37400 D23 -0.00089 0.00114 0.00000 -0.00895 -0.00984 -0.01073 D24 3.13941 -0.00032 0.00000 -0.01199 -0.01222 3.12719 D25 -3.13172 0.00128 0.00000 -0.02848 -0.02989 3.12157 D26 0.00858 -0.00019 0.00000 -0.03151 -0.03227 -0.02369 D27 2.57690 -0.00129 0.00000 0.07935 0.07803 2.65494 D28 -1.02272 0.00849 0.00000 0.08636 0.08958 -0.93314 D29 0.42780 0.01078 0.00000 0.15809 0.15906 0.58687 D30 -0.57593 -0.00148 0.00000 0.09953 0.09912 -0.47680 D31 2.10764 0.00830 0.00000 0.10654 0.11067 2.21831 D32 -2.72503 0.01059 0.00000 0.17827 0.18015 -2.54487 D33 -0.00367 -0.00100 0.00000 -0.00776 -0.00778 -0.01145 D34 3.13859 -0.00153 0.00000 -0.00734 -0.00701 3.13158 D35 3.13923 0.00047 0.00000 -0.00469 -0.00534 3.13389 D36 -0.00169 -0.00005 0.00000 -0.00427 -0.00458 -0.00627 D37 -0.14724 0.01889 0.00000 0.20497 0.19860 0.05136 D38 2.23454 0.00377 0.00000 0.08420 0.08804 2.32257 D39 -1.55188 -0.03796 0.00000 -0.01296 -0.01119 -1.56307 D40 -0.64851 -0.00630 0.00000 -0.12935 -0.12714 -0.77565 D41 1.78794 -0.01213 0.00000 -0.07443 -0.07366 1.71427 D42 -2.88808 -0.00462 0.00000 -0.08528 -0.08428 -2.97236 D43 -0.45163 -0.01045 0.00000 -0.03036 -0.03081 -0.48244 D44 0.88759 0.02383 0.00000 -0.00162 -0.00016 0.88743 D45 -2.95915 0.01801 0.00000 0.05330 0.05331 -2.90584 D46 0.36519 0.00025 0.00000 -0.01449 -0.01661 0.34858 D47 -1.70684 -0.00095 0.00000 -0.07720 -0.07762 -1.78446 Item Value Threshold Converged? Maximum Force 0.072408 0.000450 NO RMS Force 0.015559 0.000300 NO Maximum Displacement 0.354031 0.001800 NO RMS Displacement 0.111198 0.001200 NO Predicted change in Energy=-4.148259D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.052544 0.525932 -0.372014 2 6 0 1.954722 1.320502 -0.192114 3 6 0 0.679676 0.772116 0.183750 4 6 0 0.557564 -0.642193 0.320908 5 6 0 1.736783 -1.447386 0.118176 6 6 0 2.940227 -0.888608 -0.208619 7 1 0 -0.520838 2.511623 -0.335403 8 1 0 4.017210 0.955040 -0.636302 9 1 0 2.036144 2.400517 -0.318556 10 6 0 -0.371845 1.675169 0.341079 11 6 0 -0.638266 -1.288313 0.628220 12 1 0 1.648928 -2.527202 0.235906 13 1 0 3.824299 -1.509378 -0.349477 14 1 0 -0.708934 -2.306543 0.246945 15 1 0 -0.889960 -0.720322 1.534567 16 1 0 -0.366920 1.511520 1.424809 17 8 0 -2.646176 0.941118 0.115174 18 16 0 -2.685398 -0.488320 -0.115795 19 8 0 -2.879239 -1.320500 -1.253388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367085 0.000000 3 C 2.449486 1.437965 0.000000 4 C 2.840701 2.463212 1.426182 0.000000 5 C 2.421879 2.793740 2.459261 1.442218 0.000000 6 C 1.428369 2.419021 2.832322 2.453202 1.366494 7 H 4.088199 2.750944 2.176382 3.397095 4.579993 8 H 1.088376 2.141196 3.441668 3.928938 3.397240 9 H 2.133072 1.090435 2.178074 3.442847 3.884162 10 C 3.681805 2.413088 1.394974 2.496873 3.774434 11 C 4.232497 3.768614 2.485939 1.393528 2.434400 12 H 3.414869 3.883496 3.439138 2.179807 1.089761 13 H 2.176832 3.395335 3.921504 3.445719 2.140156 14 H 4.749184 4.521426 3.377925 2.092737 2.595431 15 H 4.553190 3.903666 2.552614 1.890608 3.071574 16 H 3.986564 2.835657 1.783903 2.590704 3.858495 17 O 5.734557 4.626728 3.330849 3.579546 4.991521 18 S 5.832524 4.980800 3.605849 3.275849 4.531030 19 O 6.274726 5.609668 4.371531 3.840589 4.817151 6 7 8 9 10 6 C 0.000000 7 H 4.853516 0.000000 8 H 2.177578 4.807012 0.000000 9 H 3.412887 2.559450 2.472850 0.000000 10 C 4.224327 1.086039 4.553862 2.599934 0.000000 11 C 3.696711 3.921973 5.320254 4.653635 2.989257 12 H 2.133083 5.515799 4.300641 4.973910 4.664173 13 H 1.089394 5.920207 2.488542 4.299503 5.312798 14 H 3.941377 4.856875 5.809861 5.478290 3.997064 15 H 4.211573 3.752134 5.621373 4.662166 2.726029 16 H 4.400673 2.030330 4.876315 3.099090 1.096028 17 O 5.887328 2.680777 6.705641 4.923625 2.400509 18 S 5.640612 3.705834 6.875985 5.538903 3.200304 19 O 5.928260 4.592377 7.288339 6.235453 4.219406 11 12 13 14 15 11 C 0.000000 12 H 2.630592 0.000000 13 H 4.573756 2.472019 0.000000 14 H 1.089568 2.368191 4.641271 0.000000 15 H 1.098830 3.375987 5.137749 2.051058 0.000000 16 H 2.923567 4.667805 5.462621 4.010230 2.294937 17 O 3.043892 5.521932 6.934542 3.783856 2.803453 18 S 2.320409 4.802824 6.593430 2.709968 2.449717 19 O 2.926337 4.917156 6.766842 2.816647 3.477087 16 17 18 19 16 H 0.000000 17 O 2.689890 0.000000 18 S 3.427558 1.448508 0.000000 19 O 4.637329 2.653714 1.422750 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 -3.294342 0.346754 0.451693 2 6 0 -2.269113 1.240249 0.312074 3 6 0 -0.966274 0.829754 -0.137199 4 6 0 -0.736137 -0.554328 -0.392833 5 6 0 -1.840939 -1.466856 -0.229438 6 6 0 -3.074731 -1.036260 0.170127 7 1 0 0.106964 2.614490 0.494873 8 1 0 -4.281767 0.673050 0.772761 9 1 0 -2.432420 2.296413 0.528633 10 6 0 0.004862 1.825430 -0.244343 11 6 0 0.497601 -1.073873 -0.779981 12 1 0 -1.670979 -2.522993 -0.437450 13 1 0 -3.901983 -1.736497 0.280131 14 1 0 0.660454 -2.110131 -0.485352 15 1 0 0.676082 -0.416564 -1.642256 16 1 0 -0.019418 1.749100 -1.337440 17 8 0 2.336135 1.264070 -0.132606 18 16 0 2.495890 -0.171251 -0.020765 19 8 0 2.789273 -1.073080 1.039824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1276894 0.5883917 0.4955645 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 330.7688918571 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.012158 0.002182 -0.002795 Ang= -1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971270258847E-01 A.U. after 18 cycles NFock= 17 Conv=0.80D-08 -V/T= 1.0028 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 -0.003647640 0.012120995 0.000612602 2 6 0.016669656 -0.001907507 -0.020086328 3 6 0.010512106 0.006279214 -0.031003711 4 6 0.002935509 -0.015586734 -0.004472434 5 6 0.016046192 -0.002566137 -0.014118091 6 6 -0.006089056 -0.010788679 0.001866540 7 1 -0.006715887 -0.002027753 0.014321913 8 1 0.000648588 -0.000444349 0.001264676 9 1 -0.000625643 0.000289219 0.000243180 10 6 0.027875016 -0.006897093 0.013984910 11 6 0.021919698 0.020502478 0.003513708 12 1 -0.000941817 -0.000136161 0.000756499 13 1 0.000855092 0.000504702 0.000637735 14 1 -0.012936990 0.002516653 0.017371765 15 1 -0.030212417 -0.020503832 0.006592505 16 1 -0.054532344 0.020715911 0.013036137 17 8 0.018666477 -0.010264093 -0.004107429 18 16 -0.000694276 0.004577187 0.000854037 19 8 0.000267737 0.003615980 -0.001268214 ------------------------------------------------------------------- Cartesian Forces: Max 0.054532344 RMS 0.013875711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053762332 RMS 0.011195034 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.09343 -0.00224 0.00232 0.00304 0.00368 Eigenvalues --- 0.00827 0.00848 0.00973 0.01150 0.01817 Eigenvalues --- 0.01943 0.02016 0.02311 0.02407 0.02560 Eigenvalues --- 0.02828 0.03042 0.03319 0.04050 0.05981 Eigenvalues --- 0.07250 0.08580 0.09861 0.10511 0.10909 Eigenvalues --- 0.11233 0.11337 0.11880 0.12269 0.14445 Eigenvalues --- 0.15231 0.15580 0.16991 0.23233 0.23935 Eigenvalues --- 0.24880 0.25300 0.26383 0.26448 0.27579 Eigenvalues --- 0.28097 0.30736 0.31888 0.42110 0.47252 Eigenvalues --- 0.49229 0.52956 0.53350 0.60159 0.63125 Eigenvalues --- 0.72592 Eigenvectors required to have negative eigenvalues: R15 R18 A30 A31 D31 1 0.61737 0.49525 -0.19898 -0.19211 0.16859 D18 A21 A24 D28 R19 1 -0.15854 0.15496 -0.14719 0.14439 -0.12715 RFO step: Lambda0=4.490235035D-04 Lambda=-6.53612811D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.10949226 RMS(Int)= 0.00651562 Iteration 2 RMS(Cart)= 0.00950127 RMS(Int)= 0.00209337 Iteration 3 RMS(Cart)= 0.00007883 RMS(Int)= 0.00209287 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00209287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58342 -0.00516 0.00000 -0.01425 -0.01392 2.56950 R2 2.69923 0.00941 0.00000 0.01752 0.01809 2.71731 R3 2.05673 0.00009 0.00000 0.00013 0.00013 2.05687 R4 2.71736 0.01521 0.00000 0.02170 0.02148 2.73884 R5 2.06062 0.00021 0.00000 0.00036 0.00036 2.06099 R6 2.69509 0.02095 0.00000 0.01843 0.01709 2.71219 R7 2.63612 0.02756 0.00000 -0.02012 -0.01979 2.61633 R8 2.72540 0.01281 0.00000 0.01981 0.01950 2.74490 R9 2.63339 0.02033 0.00000 -0.00543 -0.00661 2.62677 R10 2.58230 -0.00429 0.00000 -0.01299 -0.01274 2.56956 R11 2.05935 0.00029 0.00000 0.00084 0.00084 2.06019 R12 2.05866 0.00032 0.00000 0.00040 0.00040 2.05906 R13 2.05232 -0.00956 0.00000 -0.01258 -0.01258 2.03974 R14 2.07119 0.00955 0.00000 -0.02047 -0.02047 2.05072 R15 4.53630 -0.01373 0.00000 0.05419 0.05563 4.59193 R16 2.05898 -0.00759 0.00000 -0.00662 -0.00662 2.05237 R17 2.07649 0.00176 0.00000 -0.01061 -0.01061 2.06588 R18 4.38494 -0.00356 0.00000 -0.06064 -0.06166 4.32328 R19 2.73728 -0.01185 0.00000 -0.02189 -0.02113 2.71615 R20 2.68861 -0.00114 0.00000 -0.00163 -0.00163 2.68698 A1 2.09138 0.00221 0.00000 0.00041 0.00054 2.09192 A2 2.11129 -0.00043 0.00000 0.00658 0.00651 2.11781 A3 2.08050 -0.00178 0.00000 -0.00699 -0.00706 2.07345 A4 2.12328 0.00045 0.00000 0.00416 0.00352 2.12680 A5 2.09490 0.00048 0.00000 0.00682 0.00714 2.10205 A6 2.06489 -0.00095 0.00000 -0.01108 -0.01078 2.05411 A7 2.07059 -0.00256 0.00000 -0.00412 -0.00380 2.06679 A8 2.03867 0.00660 0.00000 0.00622 0.00888 2.04755 A9 2.17315 -0.00404 0.00000 -0.00219 -0.00522 2.16793 A10 2.06023 -0.00493 0.00000 -0.00821 -0.00724 2.05299 A11 2.15854 0.00008 0.00000 0.00911 0.00438 2.16291 A12 2.06438 0.00485 0.00000 -0.00100 0.00271 2.06709 A13 2.12398 0.00182 0.00000 0.00593 0.00506 2.12905 A14 2.06247 -0.00201 0.00000 -0.00951 -0.00909 2.05338 A15 2.09672 0.00018 0.00000 0.00355 0.00397 2.10069 A16 2.09620 0.00298 0.00000 0.00166 0.00171 2.09791 A17 2.07797 -0.00226 0.00000 -0.00719 -0.00721 2.07076 A18 2.10901 -0.00072 0.00000 0.00553 0.00551 2.11452 A19 2.13146 -0.00033 0.00000 -0.00205 -0.00484 2.12663 A20 1.58227 0.05376 0.00000 0.14034 0.13921 1.72148 A21 2.10087 -0.00942 0.00000 -0.04427 -0.04794 2.05293 A22 2.39134 -0.02695 0.00000 -0.06890 -0.07314 2.31819 A23 1.61773 -0.00544 0.00000 -0.00278 -0.00082 1.61691 A24 1.62247 -0.03330 0.00000 -0.08434 -0.08110 1.54137 A25 1.99521 0.00757 0.00000 0.01443 0.01222 2.00743 A26 1.71004 0.02586 0.00000 0.09859 0.10444 1.81448 A27 2.12528 -0.00918 0.00000 -0.09946 -0.10468 2.02060 A28 2.42926 -0.02153 0.00000 -0.11432 -0.11567 2.31359 A29 1.72417 -0.00637 0.00000 -0.01388 -0.01173 1.71243 A30 1.45472 -0.01109 0.00000 0.07011 0.07610 1.53082 A31 1.92029 0.01274 0.00000 -0.05343 -0.05707 1.86322 A32 1.83922 0.00148 0.00000 0.02931 0.02249 1.86171 A33 1.74662 0.00144 0.00000 0.02464 0.02694 1.77356 A34 2.35801 -0.00506 0.00000 -0.00434 -0.00353 2.35449 D1 0.01926 0.00143 0.00000 0.00868 0.00895 0.02822 D2 -3.13882 0.00003 0.00000 0.00141 0.00199 -3.13683 D3 -3.11915 0.00162 0.00000 0.00935 0.00927 -3.10988 D4 0.00595 0.00021 0.00000 0.00207 0.00231 0.00826 D5 0.00738 -0.00031 0.00000 -0.00140 -0.00166 0.00572 D6 -3.13562 0.00014 0.00000 0.00191 0.00166 -3.13396 D7 -3.13733 -0.00049 0.00000 -0.00203 -0.00195 -3.13928 D8 0.00285 -0.00004 0.00000 0.00129 0.00137 0.00422 D9 -0.04115 -0.00119 0.00000 -0.00701 -0.00682 -0.04797 D10 3.14072 -0.00111 0.00000 -0.00449 -0.00310 3.13762 D11 3.11666 0.00019 0.00000 -0.00002 -0.00020 3.11646 D12 0.01534 0.00026 0.00000 0.00250 0.00353 0.01886 D13 0.03593 -0.00009 0.00000 -0.00179 -0.00236 0.03357 D14 -3.09583 0.00010 0.00000 0.00904 0.00886 -3.08698 D15 3.13389 0.00010 0.00000 -0.00431 -0.00601 3.12789 D16 0.00214 0.00029 0.00000 0.00651 0.00521 0.00734 D17 0.70701 0.00479 0.00000 -0.07086 -0.06960 0.63741 D18 -1.92105 -0.02048 0.00000 -0.13784 -0.14061 -2.06166 D19 2.72470 -0.01298 0.00000 -0.12028 -0.11986 2.60484 D20 -2.39168 0.00481 0.00000 -0.06815 -0.06570 -2.45739 D21 1.26344 -0.02046 0.00000 -0.13512 -0.13671 1.12673 D22 -0.37400 -0.01296 0.00000 -0.11756 -0.11596 -0.48996 D23 -0.01073 0.00102 0.00000 0.00871 0.00933 -0.00140 D24 3.12719 -0.00021 0.00000 0.00062 0.00093 3.12813 D25 3.12157 0.00081 0.00000 -0.00145 -0.00124 3.12033 D26 -0.02369 -0.00042 0.00000 -0.00955 -0.00963 -0.03333 D27 2.65494 -0.00027 0.00000 0.06616 0.06404 2.71897 D28 -0.93314 0.00784 0.00000 0.02476 0.02648 -0.90666 D29 0.58687 0.00959 0.00000 0.15718 0.15165 0.73851 D30 -0.47680 -0.00002 0.00000 0.07704 0.07539 -0.40141 D31 2.21831 0.00809 0.00000 0.03564 0.03784 2.25614 D32 -2.54487 0.00983 0.00000 0.16806 0.16300 -2.38187 D33 -0.01145 -0.00088 0.00000 -0.00734 -0.00758 -0.01903 D34 3.13158 -0.00134 0.00000 -0.01071 -0.01097 3.12061 D35 3.13389 0.00038 0.00000 0.00093 0.00107 3.13495 D36 -0.00627 -0.00008 0.00000 -0.00243 -0.00233 -0.00860 D37 0.05136 0.01460 0.00000 0.01053 0.01287 0.06423 D38 2.32257 0.00456 0.00000 -0.01893 -0.01840 2.30418 D39 -1.56307 -0.02751 0.00000 -0.09940 -0.09821 -1.66128 D40 -0.77565 -0.00582 0.00000 -0.23600 -0.23312 -1.00876 D41 1.71427 -0.01006 0.00000 -0.20526 -0.20154 1.51273 D42 -2.97236 -0.00451 0.00000 -0.17965 -0.18144 3.12939 D43 -0.48244 -0.00875 0.00000 -0.14890 -0.14986 -0.63230 D44 0.88743 0.01840 0.00000 -0.07109 -0.07392 0.81351 D45 -2.90584 0.01416 0.00000 -0.04035 -0.04234 -2.94818 D46 0.34858 -0.00047 0.00000 0.12387 0.12286 0.47144 D47 -1.78446 -0.00012 0.00000 0.04604 0.04765 -1.73681 Item Value Threshold Converged? Maximum Force 0.053762 0.000450 NO RMS Force 0.011195 0.000300 NO Maximum Displacement 0.596186 0.001800 NO RMS Displacement 0.114135 0.001200 NO Predicted change in Energy=-3.227467D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.015374 0.513149 -0.449099 2 6 0 1.940655 1.315921 -0.226899 3 6 0 0.670277 0.785434 0.226182 4 6 0 0.540716 -0.635133 0.384559 5 6 0 1.712144 -1.452054 0.119499 6 6 0 2.896917 -0.908325 -0.267286 7 1 0 -0.497776 2.546733 -0.212503 8 1 0 3.973842 0.923785 -0.761244 9 1 0 2.018688 2.394798 -0.366193 10 6 0 -0.359913 1.688303 0.427151 11 6 0 -0.640105 -1.270391 0.751014 12 1 0 1.617744 -2.530037 0.252134 13 1 0 3.772562 -1.532278 -0.443843 14 1 0 -0.717454 -2.309088 0.443335 15 1 0 -0.954743 -0.741491 1.654556 16 1 0 -0.512012 1.528066 1.489621 17 8 0 -2.630932 0.907098 0.057243 18 16 0 -2.541714 -0.492918 -0.255646 19 8 0 -2.563751 -1.256801 -1.454716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359719 0.000000 3 C 2.455530 1.449331 0.000000 4 C 2.852625 2.477967 1.435227 0.000000 5 C 2.425641 2.798910 2.470470 1.452536 0.000000 6 C 1.437941 2.421432 2.840820 2.459923 1.359754 7 H 4.066162 2.731493 2.158464 3.399885 4.580860 8 H 1.088447 2.138490 3.450753 3.940741 3.396410 9 H 2.130929 1.090627 2.181553 3.453767 3.889490 10 C 3.679860 2.420551 1.384504 2.492248 3.774906 11 C 4.240733 3.782281 2.493785 1.390029 2.442312 12 H 3.421414 3.889104 3.448291 2.183618 1.090206 13 H 2.181085 3.393402 3.929999 3.454844 2.137548 14 H 4.763975 4.544826 3.398384 2.094892 2.596598 15 H 4.664903 4.019471 2.648101 1.964842 3.158099 16 H 4.151041 3.001170 1.882973 2.647419 3.962981 17 O 5.682636 4.598617 3.307766 3.541886 4.942852 18 S 5.650737 4.833670 3.490448 3.151423 4.376756 19 O 5.938908 5.330676 4.177927 3.661573 4.560654 6 7 8 9 10 6 C 0.000000 7 H 4.844004 0.000000 8 H 2.181831 4.788574 0.000000 9 H 3.419311 2.525727 2.478420 0.000000 10 C 4.222755 1.079382 4.558311 2.605047 0.000000 11 C 3.698453 3.939424 5.328211 4.663790 2.989526 12 H 2.129796 5.519502 4.301978 4.979666 4.662204 13 H 1.089607 5.909961 2.484654 4.301630 5.311132 14 H 3.940913 4.904832 5.823292 5.501667 4.013381 15 H 4.307737 3.808825 5.735868 4.770852 2.786440 16 H 4.543514 1.983711 5.055139 3.255719 1.085196 17 O 5.827366 2.703981 6.655316 4.900154 2.429946 18 S 5.454486 3.663198 6.686939 5.398925 3.159778 19 O 5.599137 4.503134 6.926470 5.959681 4.131824 11 12 13 14 15 11 C 0.000000 12 H 2.633148 0.000000 13 H 4.579071 2.474499 0.000000 14 H 1.086066 2.353407 4.642279 0.000000 15 H 1.093216 3.432691 5.232211 1.995174 0.000000 16 H 2.897122 4.747150 5.609060 3.982546 2.318212 17 O 3.030869 5.468375 6.870689 3.762222 2.842334 18 S 2.287782 4.659269 6.402013 2.667391 2.495824 19 O 2.926746 4.692480 6.422353 2.849337 3.538647 16 17 18 19 16 H 0.000000 17 O 2.631944 0.000000 18 S 3.354106 1.437325 0.000000 19 O 4.542493 2.640642 1.421890 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 -3.203700 0.347557 0.532855 2 6 0 -2.198772 1.247204 0.360834 3 6 0 -0.913165 0.862584 -0.186745 4 6 0 -0.689213 -0.520649 -0.497214 5 6 0 -1.787785 -1.445965 -0.280902 6 6 0 -2.991696 -1.035017 0.199361 7 1 0 0.143180 2.652593 0.395465 8 1 0 -4.175597 0.651087 0.917565 9 1 0 -2.347793 2.297316 0.614854 10 6 0 0.041108 1.856013 -0.325720 11 6 0 0.518103 -1.024759 -0.966727 12 1 0 -1.622246 -2.494640 -0.528746 13 1 0 -3.812804 -1.737686 0.338217 14 1 0 0.681636 -2.080682 -0.772244 15 1 0 0.757494 -0.384292 -1.819730 16 1 0 0.161191 1.816916 -1.403543 17 8 0 2.375105 1.213810 -0.114365 18 16 0 2.398589 -0.213555 0.052913 19 8 0 2.523425 -1.092002 1.164002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0207279 0.6203507 0.5257456 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 332.1533552469 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.005406 0.005826 0.006477 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.648184552510E-01 A.U. after 17 cycles NFock= 16 Conv=0.91D-08 -V/T= 1.0019 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 -0.001457514 0.006165677 0.000365980 2 6 0.007913205 -0.001540101 -0.017096594 3 6 0.008245022 0.007617920 -0.021817567 4 6 0.003670515 -0.013280369 -0.000187918 5 6 0.006944094 -0.002047364 -0.011914841 6 6 -0.002876988 -0.005378414 0.000966610 7 1 -0.006088454 0.001203451 0.010866737 8 1 0.000530979 -0.000476075 0.001008562 9 1 -0.000552548 0.000198274 0.000271789 10 6 0.027154313 -0.008751880 0.015295587 11 6 0.022343951 0.017898073 0.003988923 12 1 -0.000839990 0.000008350 0.000558498 13 1 0.000646652 0.000542911 0.000451058 14 1 -0.010252280 0.000542022 0.013910927 15 1 -0.023724236 -0.014753663 0.001962614 16 1 -0.044890856 0.013998372 0.004480836 17 8 0.016761794 -0.003303562 -0.002298914 18 16 -0.004038471 -0.001511428 0.000502726 19 8 0.000510811 0.002867805 -0.001315012 ------------------------------------------------------------------- Cartesian Forces: Max 0.044890856 RMS 0.011165877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038906940 RMS 0.008344208 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09300 -0.00121 0.00231 0.00344 0.00658 Eigenvalues --- 0.00828 0.00939 0.00972 0.01155 0.01816 Eigenvalues --- 0.01944 0.01998 0.02325 0.02441 0.02562 Eigenvalues --- 0.02827 0.03046 0.03279 0.04020 0.05942 Eigenvalues --- 0.07109 0.08447 0.09861 0.10346 0.10908 Eigenvalues --- 0.11188 0.11301 0.11498 0.11963 0.14308 Eigenvalues --- 0.15226 0.15570 0.16985 0.23212 0.23931 Eigenvalues --- 0.24808 0.25289 0.26381 0.26448 0.27579 Eigenvalues --- 0.28096 0.30756 0.31855 0.42092 0.47141 Eigenvalues --- 0.49228 0.52940 0.53340 0.60061 0.62880 Eigenvalues --- 0.72449 Eigenvectors required to have negative eigenvalues: R15 R18 A30 A31 D31 1 -0.61545 -0.49819 0.21313 0.18284 -0.16520 A24 A21 D18 D28 R19 1 0.15609 -0.15432 0.15055 -0.14044 0.12546 RFO step: Lambda0=2.831741649D-04 Lambda=-5.07695627D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.05495898 RMS(Int)= 0.00397749 Iteration 2 RMS(Cart)= 0.00394784 RMS(Int)= 0.00110348 Iteration 3 RMS(Cart)= 0.00001240 RMS(Int)= 0.00110342 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00110342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56950 -0.00210 0.00000 -0.00768 -0.00769 2.56181 R2 2.71731 0.00502 0.00000 0.01224 0.01228 2.72959 R3 2.05687 0.00000 0.00000 -0.00058 -0.00058 2.05628 R4 2.73884 0.00940 0.00000 0.01248 0.01244 2.75128 R5 2.06099 0.00012 0.00000 0.00006 0.00006 2.06105 R6 2.71219 0.01558 0.00000 0.01887 0.01830 2.73049 R7 2.61633 0.01873 0.00000 -0.02015 -0.02075 2.59558 R8 2.74490 0.00675 0.00000 0.01281 0.01282 2.75771 R9 2.62677 0.01273 0.00000 -0.01846 -0.01845 2.60832 R10 2.56956 -0.00147 0.00000 -0.00770 -0.00766 2.56191 R11 2.06019 0.00013 0.00000 -0.00024 -0.00024 2.05995 R12 2.05906 0.00014 0.00000 0.00033 0.00033 2.05939 R13 2.03974 -0.00471 0.00000 -0.00211 -0.00211 2.03762 R14 2.05072 0.00861 0.00000 -0.01194 -0.01194 2.03878 R15 4.59193 -0.01121 0.00000 -0.16890 -0.16888 4.42306 R16 2.05237 -0.00373 0.00000 -0.00779 -0.00779 2.04457 R17 2.06588 0.00131 0.00000 -0.00879 -0.00879 2.05709 R18 4.32328 -0.00125 0.00000 0.11194 0.11221 4.43549 R19 2.71615 -0.00542 0.00000 0.00344 0.00406 2.72021 R20 2.68698 -0.00044 0.00000 -0.00485 -0.00485 2.68213 A1 2.09192 0.00156 0.00000 0.00113 0.00105 2.09298 A2 2.11781 -0.00013 0.00000 0.00451 0.00455 2.12236 A3 2.07345 -0.00143 0.00000 -0.00564 -0.00560 2.06785 A4 2.12680 0.00012 0.00000 0.00158 0.00145 2.12824 A5 2.10205 0.00058 0.00000 0.00462 0.00468 2.10673 A6 2.05411 -0.00072 0.00000 -0.00633 -0.00627 2.04784 A7 2.06679 -0.00196 0.00000 -0.00293 -0.00269 2.06410 A8 2.04755 0.00477 0.00000 0.00802 0.00851 2.05606 A9 2.16793 -0.00282 0.00000 -0.00560 -0.00647 2.16146 A10 2.05299 -0.00290 0.00000 -0.00395 -0.00401 2.04899 A11 2.16291 0.00005 0.00000 -0.00830 -0.00850 2.15442 A12 2.06709 0.00285 0.00000 0.01215 0.01236 2.07945 A13 2.12905 0.00104 0.00000 0.00112 0.00106 2.13011 A14 2.05338 -0.00150 0.00000 -0.00738 -0.00737 2.04601 A15 2.10069 0.00046 0.00000 0.00619 0.00621 2.10690 A16 2.09791 0.00211 0.00000 0.00302 0.00300 2.10091 A17 2.07076 -0.00176 0.00000 -0.00652 -0.00652 2.06424 A18 2.11452 -0.00036 0.00000 0.00350 0.00351 2.11803 A19 2.12663 -0.00108 0.00000 0.00337 0.00084 2.12747 A20 1.72148 0.03891 0.00000 0.09705 0.09623 1.81771 A21 2.05293 -0.00817 0.00000 -0.00264 -0.00504 2.04789 A22 2.31819 -0.02257 0.00000 -0.04660 -0.05036 2.26783 A23 1.61691 -0.00316 0.00000 -0.01415 -0.01165 1.60526 A24 1.54137 -0.02412 0.00000 -0.09944 -0.09888 1.44250 A25 2.00743 0.00571 0.00000 0.03111 0.02941 2.03684 A26 1.81448 0.01950 0.00000 0.06271 0.06263 1.87711 A27 2.02060 -0.00778 0.00000 -0.00835 -0.00913 2.01147 A28 2.31359 -0.01639 0.00000 -0.05191 -0.05429 2.25930 A29 1.71243 -0.00418 0.00000 -0.01341 -0.01131 1.70112 A30 1.53082 -0.00700 0.00000 -0.06232 -0.06301 1.46780 A31 1.86322 0.00993 0.00000 0.09069 0.08943 1.95265 A32 1.86171 -0.00050 0.00000 -0.05347 -0.05626 1.80545 A33 1.77356 0.00204 0.00000 0.00255 0.00305 1.77661 A34 2.35449 -0.00344 0.00000 0.00861 0.00936 2.36385 D1 0.02822 0.00114 0.00000 0.00961 0.00989 0.03811 D2 -3.13683 0.00006 0.00000 0.00287 0.00327 -3.13356 D3 -3.10988 0.00126 0.00000 0.00900 0.00903 -3.10085 D4 0.00826 0.00018 0.00000 0.00227 0.00240 0.01066 D5 0.00572 -0.00024 0.00000 -0.00623 -0.00634 -0.00062 D6 -3.13396 0.00006 0.00000 -0.00333 -0.00356 -3.13752 D7 -3.13928 -0.00037 0.00000 -0.00562 -0.00548 3.13842 D8 0.00422 -0.00006 0.00000 -0.00272 -0.00270 0.00152 D9 -0.04797 -0.00091 0.00000 -0.00160 -0.00172 -0.04969 D10 3.13762 -0.00069 0.00000 0.01108 0.01205 -3.13352 D11 3.11646 0.00013 0.00000 0.00482 0.00455 3.12101 D12 0.01886 0.00034 0.00000 0.01751 0.01832 0.03719 D13 0.03357 -0.00008 0.00000 -0.00924 -0.00943 0.02413 D14 -3.08698 0.00023 0.00000 -0.00324 -0.00274 -3.08971 D15 3.12789 -0.00011 0.00000 -0.02249 -0.02369 3.10420 D16 0.00734 0.00020 0.00000 -0.01649 -0.01699 -0.00965 D17 0.63741 0.00226 0.00000 -0.06585 -0.06464 0.57277 D18 -2.06166 -0.01881 0.00000 -0.14831 -0.14922 -2.21088 D19 2.60484 -0.01047 0.00000 -0.08578 -0.08509 2.51975 D20 -2.45739 0.00245 0.00000 -0.05246 -0.05017 -2.50756 D21 1.12673 -0.01862 0.00000 -0.13492 -0.13475 0.99198 D22 -0.48996 -0.01028 0.00000 -0.07239 -0.07062 -0.56057 D23 -0.00140 0.00084 0.00000 0.01259 0.01299 0.01159 D24 3.12813 -0.00007 0.00000 0.00542 0.00572 3.13384 D25 3.12033 0.00051 0.00000 0.00668 0.00634 3.12667 D26 -0.03333 -0.00039 0.00000 -0.00048 -0.00093 -0.03426 D27 2.71897 0.00079 0.00000 0.03347 0.03150 2.75047 D28 -0.90666 0.00818 0.00000 0.07683 0.07620 -0.83045 D29 0.73851 0.00775 0.00000 0.03452 0.03177 0.77028 D30 -0.40141 0.00117 0.00000 0.03970 0.03849 -0.36292 D31 2.25614 0.00856 0.00000 0.08306 0.08320 2.33934 D32 -2.38187 0.00812 0.00000 0.04075 0.03877 -2.34311 D33 -0.01903 -0.00074 0.00000 -0.00504 -0.00532 -0.02435 D34 3.12061 -0.00105 0.00000 -0.00802 -0.00820 3.11241 D35 3.13495 0.00020 0.00000 0.00241 0.00229 3.13724 D36 -0.00860 -0.00011 0.00000 -0.00057 -0.00059 -0.00918 D37 0.06423 0.01149 0.00000 0.13515 0.13810 0.20233 D38 2.30418 0.00408 0.00000 0.12807 0.12875 2.43293 D39 -1.66128 -0.01938 0.00000 0.07784 0.08050 -1.58078 D40 -1.00876 -0.00400 0.00000 0.08370 0.08123 -0.92753 D41 1.51273 -0.00722 0.00000 0.05560 0.05496 1.56770 D42 3.12939 -0.00437 0.00000 0.05901 0.05761 -3.09619 D43 -0.63230 -0.00759 0.00000 0.03092 0.03134 -0.60096 D44 0.81351 0.01366 0.00000 0.12242 0.12026 0.93377 D45 -2.94818 0.01044 0.00000 0.09432 0.09399 -2.85419 D46 0.47144 -0.00015 0.00000 -0.10799 -0.10829 0.36315 D47 -1.73681 0.00074 0.00000 -0.04397 -0.04389 -1.78071 Item Value Threshold Converged? Maximum Force 0.038907 0.000450 NO RMS Force 0.008344 0.000300 NO Maximum Displacement 0.286379 0.001800 NO RMS Displacement 0.054511 0.001200 NO Predicted change in Energy=-2.190039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.021774 0.521076 -0.460578 2 6 0 1.953949 1.321534 -0.222239 3 6 0 0.682915 0.790151 0.248701 4 6 0 0.554625 -0.640739 0.403185 5 6 0 1.726996 -1.456349 0.103290 6 6 0 2.902209 -0.908573 -0.292623 7 1 0 -0.464727 2.561178 -0.152104 8 1 0 3.980196 0.928025 -0.776590 9 1 0 2.027749 2.401905 -0.352190 10 6 0 -0.345839 1.676913 0.453366 11 6 0 -0.617187 -1.262571 0.784388 12 1 0 1.629370 -2.534872 0.227910 13 1 0 3.778526 -1.526317 -0.487773 14 1 0 -0.723556 -2.305438 0.516600 15 1 0 -1.006971 -0.727075 1.648264 16 1 0 -0.663557 1.483038 1.466009 17 8 0 -2.511753 0.944511 -0.047355 18 16 0 -2.558426 -0.476089 -0.274954 19 8 0 -2.625775 -1.315535 -1.417441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355650 0.000000 3 C 2.458808 1.455912 0.000000 4 C 2.860546 2.489936 1.444912 0.000000 5 C 2.429940 2.806085 2.481534 1.459318 0.000000 6 C 1.444439 2.424362 2.846746 2.463135 1.355703 7 H 4.051279 2.718755 2.148083 3.405833 4.583601 8 H 1.088138 2.137248 3.455763 3.948092 3.396519 9 H 2.130106 1.090659 2.183438 3.463867 3.896671 10 C 3.675876 2.423172 1.373524 2.486939 3.773133 11 C 4.239502 3.781751 2.488151 1.380266 2.448804 12 H 3.428064 3.896133 3.457165 2.184842 1.090079 13 H 2.182941 3.392616 3.935889 3.459998 2.136124 14 H 4.792865 4.568352 3.410660 2.101864 2.626211 15 H 4.715494 4.057417 2.667671 1.999064 3.223874 16 H 4.268345 3.118911 1.942915 2.669081 4.026381 17 O 5.565067 4.485001 3.212068 3.481189 4.873789 18 S 5.671634 4.857547 3.519073 3.190309 4.412349 19 O 6.015276 5.418166 4.261147 3.726255 4.612925 6 7 8 9 10 6 C 0.000000 7 H 4.836856 0.000000 8 H 2.183890 4.776454 0.000000 9 H 3.424543 2.505562 2.482839 0.000000 10 C 4.217944 1.078263 4.559408 2.609301 0.000000 11 C 3.697488 3.939710 5.326471 4.660030 2.970484 12 H 2.129770 5.522624 4.304307 4.986682 4.657404 13 H 1.089780 5.901312 2.479492 4.302852 5.306299 14 H 3.968910 4.919157 5.852598 5.521192 4.000724 15 H 4.368258 3.787870 5.787151 4.796026 2.764786 16 H 4.639750 1.954535 5.186688 3.375395 1.078878 17 O 5.727571 2.610537 6.532799 4.777448 2.340581 18 S 5.477764 3.691024 6.706471 5.414963 3.171973 19 O 5.655921 4.615204 7.005934 6.050572 4.201521 11 12 13 14 15 11 C 0.000000 12 H 2.641105 0.000000 13 H 4.583693 2.479568 0.000000 14 H 1.081941 2.381646 4.678091 0.000000 15 H 1.088563 3.497975 5.301172 1.962706 0.000000 16 H 2.829333 4.788946 5.710130 3.906089 2.244048 17 O 3.025291 5.415789 6.772486 3.752048 2.816681 18 S 2.347162 4.693516 6.426915 2.709212 2.483702 19 O 2.980819 4.722311 6.474858 2.887709 3.516441 16 17 18 19 16 H 0.000000 17 O 2.448696 0.000000 18 S 3.234140 1.439473 0.000000 19 O 4.471755 2.645363 1.419324 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 -3.202726 0.337010 0.549921 2 6 0 -2.211321 1.240492 0.353396 3 6 0 -0.925623 0.861698 -0.215088 4 6 0 -0.694839 -0.532454 -0.516502 5 6 0 -1.786452 -1.465377 -0.256413 6 6 0 -2.981333 -1.055314 0.235561 7 1 0 0.099382 2.672632 0.317964 8 1 0 -4.174441 0.632631 0.940336 9 1 0 -2.362002 2.293703 0.593354 10 6 0 0.021746 1.844379 -0.368055 11 6 0 0.503004 -1.017680 -1.001127 12 1 0 -1.611941 -2.515342 -0.491768 13 1 0 -3.797964 -1.757875 0.400313 14 1 0 0.701081 -2.069526 -0.843071 15 1 0 0.811359 -0.371369 -1.820986 16 1 0 0.307684 1.775703 -1.406082 17 8 0 2.257798 1.244548 -0.023678 18 16 0 2.423634 -0.182956 0.058867 19 8 0 2.606447 -1.120773 1.108418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0061238 0.6190756 0.5234252 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 332.0485013752 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001801 -0.001500 -0.004453 Ang= -0.58 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) = 0.435014215840E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 1.0013 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 -0.000545682 0.002556243 0.000184073 2 6 0.003946860 -0.001396724 -0.013713107 3 6 0.011353323 0.004931502 -0.017837137 4 6 0.005460587 -0.009942857 0.000169126 5 6 0.002264238 -0.001220480 -0.009761669 6 6 -0.001196955 -0.002253341 0.000431136 7 1 -0.005299092 0.002430811 0.009283746 8 1 0.000411231 -0.000436526 0.000712465 9 1 -0.000453915 0.000123475 0.000219496 10 6 0.019659821 -0.006647785 0.015199503 11 6 0.018808562 0.014141914 0.004924489 12 1 -0.000660282 0.000007970 0.000370563 13 1 0.000440526 0.000472121 0.000304152 14 1 -0.008404387 -0.000069355 0.011497253 15 1 -0.019718482 -0.011918493 0.000763459 16 1 -0.036983304 0.011012957 0.000320120 17 8 0.013115437 -0.006060909 -0.002136456 18 16 -0.002911600 0.001882909 0.000550101 19 8 0.000713115 0.002386567 -0.001481311 ------------------------------------------------------------------- Cartesian Forces: Max 0.036983304 RMS 0.009119799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029285052 RMS 0.006752688 Search for a saddle point. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09247 -0.00117 0.00300 0.00459 0.00736 Eigenvalues --- 0.00836 0.00971 0.01114 0.01188 0.01814 Eigenvalues --- 0.01936 0.02024 0.02332 0.02551 0.02626 Eigenvalues --- 0.02831 0.03053 0.03301 0.03978 0.05886 Eigenvalues --- 0.06962 0.08327 0.09860 0.10047 0.10892 Eigenvalues --- 0.10927 0.11258 0.11378 0.11885 0.14248 Eigenvalues --- 0.15222 0.15565 0.16976 0.23200 0.23927 Eigenvalues --- 0.24775 0.25285 0.26380 0.26447 0.27577 Eigenvalues --- 0.28096 0.30761 0.31820 0.42067 0.47065 Eigenvalues --- 0.49228 0.52929 0.53328 0.60031 0.62727 Eigenvalues --- 0.72394 Eigenvectors required to have negative eigenvalues: R15 R18 A30 A31 D31 1 -0.63137 -0.48808 0.20804 0.19311 -0.16244 A21 A24 D28 D18 R19 1 -0.16009 0.15564 -0.13963 0.13789 0.12905 RFO step: Lambda0=3.565297699D-04 Lambda=-3.94946453D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.07986804 RMS(Int)= 0.00662048 Iteration 2 RMS(Cart)= 0.00631918 RMS(Int)= 0.00185242 Iteration 3 RMS(Cart)= 0.00006000 RMS(Int)= 0.00185198 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00185198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56181 -0.00063 0.00000 -0.00324 -0.00308 2.55873 R2 2.72959 0.00218 0.00000 0.00667 0.00711 2.73671 R3 2.05628 -0.00001 0.00000 -0.00030 -0.00030 2.05599 R4 2.75128 0.00609 0.00000 0.01403 0.01375 2.76503 R5 2.06105 0.00007 0.00000 -0.00008 -0.00008 2.06097 R6 2.73049 0.01141 0.00000 0.02092 0.02005 2.75053 R7 2.59558 0.01804 0.00000 -0.01239 -0.01356 2.58202 R8 2.75771 0.00333 0.00000 0.01060 0.01046 2.76817 R9 2.60832 0.01075 0.00000 -0.01075 -0.01007 2.59825 R10 2.56191 -0.00029 0.00000 -0.00270 -0.00242 2.55949 R11 2.05995 0.00009 0.00000 0.00036 0.00036 2.06031 R12 2.05939 0.00003 0.00000 -0.00043 -0.00043 2.05896 R13 2.03762 -0.00264 0.00000 -0.00174 -0.00174 2.03588 R14 2.03878 0.00921 0.00000 0.00407 0.00407 2.04285 R15 4.42306 -0.00898 0.00000 -0.03592 -0.03674 4.38632 R16 2.04457 -0.00195 0.00000 -0.00147 -0.00147 2.04311 R17 2.05709 0.00180 0.00000 -0.00925 -0.00925 2.04784 R18 4.43549 -0.00049 0.00000 0.08161 0.08270 4.51819 R19 2.72021 -0.00654 0.00000 -0.03229 -0.03187 2.68834 R20 2.68213 -0.00025 0.00000 -0.00749 -0.00749 2.67464 A1 2.09298 0.00109 0.00000 0.00062 0.00063 2.09361 A2 2.12236 0.00001 0.00000 0.00378 0.00377 2.12613 A3 2.06785 -0.00110 0.00000 -0.00439 -0.00440 2.06345 A4 2.12824 0.00001 0.00000 0.00499 0.00428 2.13253 A5 2.10673 0.00052 0.00000 0.00262 0.00297 2.10970 A6 2.04784 -0.00054 0.00000 -0.00766 -0.00732 2.04052 A7 2.06410 -0.00157 0.00000 -0.00700 -0.00614 2.05796 A8 2.05606 0.00424 0.00000 0.00561 0.00869 2.06475 A9 2.16146 -0.00268 0.00000 0.00076 -0.00330 2.15816 A10 2.04899 -0.00185 0.00000 -0.00339 -0.00340 2.04559 A11 2.15442 0.00070 0.00000 0.01247 0.01050 2.16492 A12 2.07945 0.00114 0.00000 -0.00942 -0.00756 2.07189 A13 2.13011 0.00078 0.00000 0.00397 0.00352 2.13363 A14 2.04601 -0.00115 0.00000 -0.00625 -0.00604 2.03998 A15 2.10690 0.00036 0.00000 0.00215 0.00237 2.10927 A16 2.10091 0.00151 0.00000 0.00075 0.00089 2.10179 A17 2.06424 -0.00132 0.00000 -0.00401 -0.00407 2.06017 A18 2.11803 -0.00019 0.00000 0.00326 0.00319 2.12121 A19 2.12747 -0.00127 0.00000 0.00224 0.00030 2.12777 A20 1.81771 0.02929 0.00000 0.14677 0.14560 1.96331 A21 2.04789 -0.00830 0.00000 -0.07315 -0.07703 1.97086 A22 2.26783 -0.01966 0.00000 -0.11276 -0.11484 2.15300 A23 1.60526 -0.00081 0.00000 0.00059 0.00413 1.60939 A24 1.44250 -0.01738 0.00000 -0.05334 -0.04740 1.39510 A25 2.03684 0.00406 0.00000 0.02664 0.02443 2.06127 A26 1.87711 0.01554 0.00000 0.10785 0.10783 1.98495 A27 2.01147 -0.00748 0.00000 -0.05262 -0.05483 1.95664 A28 2.25930 -0.01397 0.00000 -0.09736 -0.09917 2.16013 A29 1.70112 -0.00234 0.00000 -0.02230 -0.01962 1.68150 A30 1.46780 -0.00490 0.00000 -0.02208 -0.01891 1.44889 A31 1.95265 0.00860 0.00000 0.07630 0.06920 2.02185 A32 1.80545 -0.00012 0.00000 -0.01965 -0.02390 1.78155 A33 1.77661 0.00127 0.00000 0.00569 0.00612 1.78273 A34 2.36385 -0.00277 0.00000 0.03197 0.03405 2.39790 D1 0.03811 0.00083 0.00000 0.00529 0.00553 0.04364 D2 -3.13356 0.00015 0.00000 0.00290 0.00308 -3.13048 D3 -3.10085 0.00086 0.00000 0.00469 0.00479 -3.09606 D4 0.01066 0.00018 0.00000 0.00230 0.00234 0.01300 D5 -0.00062 -0.00019 0.00000 -0.00310 -0.00307 -0.00369 D6 -3.13752 -0.00004 0.00000 -0.00305 -0.00321 -3.14074 D7 3.13842 -0.00022 0.00000 -0.00252 -0.00234 3.13608 D8 0.00152 -0.00007 0.00000 -0.00246 -0.00249 -0.00097 D9 -0.04969 -0.00057 0.00000 0.00463 0.00425 -0.04544 D10 -3.13352 -0.00022 0.00000 0.01630 0.01683 -3.11668 D11 3.12101 0.00008 0.00000 0.00679 0.00645 3.12746 D12 0.03719 0.00042 0.00000 0.01845 0.01903 0.05622 D13 0.02413 -0.00022 0.00000 -0.01577 -0.01553 0.00861 D14 -3.08971 0.00030 0.00000 -0.00126 -0.00001 -3.08972 D15 3.10420 -0.00034 0.00000 -0.02805 -0.02841 3.07578 D16 -0.00965 0.00019 0.00000 -0.01354 -0.01290 -0.02254 D17 0.57277 0.00057 0.00000 -0.08838 -0.08679 0.48598 D18 -2.21088 -0.01588 0.00000 -0.15359 -0.15705 -2.36793 D19 2.51975 -0.00886 0.00000 -0.14963 -0.14496 2.37479 D20 -2.50756 0.00087 0.00000 -0.07574 -0.07337 -2.58093 D21 0.99198 -0.01558 0.00000 -0.14096 -0.14363 0.84835 D22 -0.56057 -0.00855 0.00000 -0.13699 -0.13154 -0.69211 D23 0.01159 0.00078 0.00000 0.01817 0.01831 0.02990 D24 3.13384 0.00010 0.00000 0.01108 0.01129 -3.13805 D25 3.12667 0.00028 0.00000 0.00467 0.00394 3.13062 D26 -0.03426 -0.00040 0.00000 -0.00243 -0.00308 -0.03733 D27 2.75047 0.00071 0.00000 0.02981 0.02747 2.77794 D28 -0.83045 0.00714 0.00000 0.07072 0.07181 -0.75864 D29 0.77028 0.00649 0.00000 0.07975 0.07706 0.84734 D30 -0.36292 0.00129 0.00000 0.04446 0.04314 -0.31978 D31 2.33934 0.00772 0.00000 0.08537 0.08748 2.42682 D32 -2.34311 0.00707 0.00000 0.09440 0.09273 -2.25038 D33 -0.02435 -0.00065 0.00000 -0.00893 -0.00920 -0.03355 D34 3.11241 -0.00081 0.00000 -0.00900 -0.00908 3.10333 D35 3.13724 0.00007 0.00000 -0.00150 -0.00182 3.13542 D36 -0.00918 -0.00009 0.00000 -0.00158 -0.00169 -0.01087 D37 0.20233 0.00958 0.00000 0.23530 0.23568 0.43802 D38 2.43293 0.00380 0.00000 0.20589 0.20781 2.64074 D39 -1.58078 -0.01485 0.00000 0.09527 0.09392 -1.48687 D40 -0.92753 -0.00394 0.00000 0.07040 0.06978 -0.85775 D41 1.56770 -0.00655 0.00000 0.10032 0.09960 1.66730 D42 -3.09619 -0.00370 0.00000 0.07825 0.07723 -3.01896 D43 -0.60096 -0.00631 0.00000 0.10818 0.10706 -0.49391 D44 0.93377 0.01074 0.00000 0.17776 0.17755 1.11132 D45 -2.85419 0.00813 0.00000 0.20769 0.20737 -2.64682 D46 0.36315 -0.00039 0.00000 -0.14596 -0.14986 0.21329 D47 -1.78071 0.00021 0.00000 -0.15895 -0.15953 -1.94023 Item Value Threshold Converged? Maximum Force 0.029285 0.000450 NO RMS Force 0.006753 0.000300 NO Maximum Displacement 0.386403 0.001800 NO RMS Displacement 0.081240 0.001200 NO Predicted change in Energy=-2.214205D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.016351 0.521775 -0.489976 2 6 0 1.967348 1.331218 -0.211113 3 6 0 0.696152 0.813046 0.295333 4 6 0 0.558507 -0.628345 0.443604 5 6 0 1.714639 -1.452138 0.082333 6 6 0 2.882883 -0.912450 -0.340054 7 1 0 -0.406524 2.619239 -0.029692 8 1 0 3.972384 0.917203 -0.826639 9 1 0 2.047994 2.412481 -0.328638 10 6 0 -0.319872 1.698013 0.522126 11 6 0 -0.596412 -1.253359 0.850995 12 1 0 1.604646 -2.531270 0.192179 13 1 0 3.746914 -1.534286 -0.572218 14 1 0 -0.721290 -2.299927 0.610124 15 1 0 -1.085579 -0.764835 1.685501 16 1 0 -0.821991 1.518962 1.462574 17 8 0 -2.371476 0.936702 -0.251830 18 16 0 -2.512096 -0.475551 -0.349710 19 8 0 -2.632059 -1.441706 -1.377034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354021 0.000000 3 C 2.466754 1.463191 0.000000 4 C 2.869729 2.500674 1.455520 0.000000 5 C 2.432761 2.810168 2.492739 1.464853 0.000000 6 C 1.448203 2.426701 2.857070 2.469323 1.354425 7 H 4.040704 2.706876 2.140996 3.420832 4.592167 8 H 1.087982 2.137861 3.464587 3.956866 3.396678 9 H 2.130380 1.090617 2.185179 3.472974 3.900680 10 C 3.679439 2.429722 1.366347 2.487901 3.775725 11 C 4.242801 3.792226 2.499903 1.374936 2.443627 12 H 3.432103 3.900386 3.467053 2.186034 1.090271 13 H 2.183545 3.392398 3.945854 3.466780 2.136662 14 H 4.810632 4.592213 3.434944 2.111824 2.632691 15 H 4.818081 4.160643 2.756238 2.064936 3.299054 16 H 4.420374 3.258356 2.040962 2.748636 4.143307 17 O 5.409026 4.356913 3.118496 3.393789 4.744951 18 S 5.619436 4.832085 3.517019 3.175106 4.359550 19 O 6.045384 5.495727 4.354044 3.762445 4.585155 6 7 8 9 10 6 C 0.000000 7 H 4.836254 0.000000 8 H 2.184355 4.765174 0.000000 9 H 3.428169 2.481285 2.487396 0.000000 10 C 4.220842 1.077344 4.566430 2.615541 0.000000 11 C 3.693279 3.976014 5.329136 4.671488 2.982486 12 H 2.130197 5.533695 4.305362 4.990840 4.658268 13 H 1.089555 5.898910 2.474947 4.303792 5.308868 14 H 3.977184 4.970577 5.868968 5.545900 4.019005 15 H 4.457954 3.854214 5.892630 4.896058 2.829376 16 H 4.784070 1.900021 5.346834 3.499090 1.081030 17 O 5.570945 2.596404 6.369878 4.659993 2.321138 18 S 5.412649 3.756804 6.649489 5.397740 3.207854 19 O 5.636490 4.822822 7.034632 6.152787 4.337147 11 12 13 14 15 11 C 0.000000 12 H 2.629021 0.000000 13 H 4.579185 2.483464 0.000000 14 H 1.081165 2.374484 4.684975 0.000000 15 H 1.083670 3.547903 5.389095 1.909358 0.000000 16 H 2.847926 4.889463 5.859828 3.914170 2.309742 17 O 3.027118 5.294669 6.606294 3.733878 2.881321 18 S 2.390925 4.633270 6.351821 2.730681 2.502143 19 O 3.023813 4.647499 6.430209 2.887278 3.496980 16 17 18 19 16 H 0.000000 17 O 2.383089 0.000000 18 S 3.181024 1.422608 0.000000 19 O 4.483891 2.644014 1.415358 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 -3.177484 0.278043 0.592125 2 6 0 -2.228602 1.213216 0.350369 3 6 0 -0.944019 0.879068 -0.265358 4 6 0 -0.676924 -0.519275 -0.568403 5 6 0 -1.726243 -1.487638 -0.241298 6 6 0 -2.915321 -1.113466 0.288376 7 1 0 -0.003661 2.746924 0.193671 8 1 0 -4.146627 0.539372 1.011854 9 1 0 -2.406141 2.263859 0.582911 10 6 0 -0.032243 1.880530 -0.446028 11 6 0 0.507967 -0.980745 -1.091402 12 1 0 -1.519311 -2.533951 -0.467349 13 1 0 -3.701063 -1.839556 0.494611 14 1 0 0.746320 -2.027864 -0.966317 15 1 0 0.900068 -0.365302 -1.892544 16 1 0 0.430980 1.846856 -1.422203 17 8 0 2.123420 1.258686 0.149045 18 16 0 2.404538 -0.134761 0.093441 19 8 0 2.674584 -1.180256 1.008458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9486302 0.6288977 0.5291539 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 332.0287765412 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.009629 -0.000497 -0.008589 Ang= -1.48 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) = 0.219510419064E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0006 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 -0.001651527 0.001772710 0.000482769 2 6 0.001135240 -0.002028268 -0.010189845 3 6 0.007266760 0.003400314 -0.009854894 4 6 0.002368465 -0.007543577 0.002378529 5 6 0.001239272 0.000172950 -0.008263211 6 6 -0.002226560 -0.001417982 0.000742572 7 1 -0.003072561 0.003167916 0.006196600 8 1 0.000179411 -0.000282883 0.000438384 9 1 -0.000319442 0.000016653 0.000192648 10 6 0.013797490 -0.005618074 0.015247676 11 6 0.016099576 0.011234811 0.004924195 12 1 -0.000379969 0.000106789 0.000218628 13 1 0.000235412 0.000303112 0.000189365 14 1 -0.005172724 -0.000849005 0.008810189 15 1 -0.012698945 -0.006654320 -0.002153640 16 1 -0.023069425 0.004770144 -0.006887059 17 8 0.008677458 0.004385173 0.000327078 18 16 -0.003280702 -0.006322454 -0.001010830 19 8 0.000872769 0.001385991 -0.001789154 ------------------------------------------------------------------- Cartesian Forces: Max 0.023069425 RMS 0.006509236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016441122 RMS 0.004195225 Search for a saddle point. Step number 6 out of a maximum of 111 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 --- -0.09159 0.00016 0.00302 0.00464 0.00781 Eigenvalues --- 0.00837 0.00970 0.01138 0.01300 0.01817 Eigenvalues --- 0.01958 0.01999 0.02327 0.02528 0.02578 Eigenvalues --- 0.02828 0.03053 0.03239 0.03990 0.05823 Eigenvalues --- 0.06657 0.08141 0.09600 0.09854 0.10484 Eigenvalues --- 0.10909 0.11247 0.11358 0.11749 0.14114 Eigenvalues --- 0.15217 0.15553 0.16964 0.23183 0.23921 Eigenvalues --- 0.24757 0.25272 0.26379 0.26446 0.27576 Eigenvalues --- 0.28095 0.30722 0.31779 0.42014 0.46906 Eigenvalues --- 0.49229 0.52892 0.53305 0.59942 0.62382 Eigenvalues --- 0.72227 Eigenvectors required to have negative eigenvalues: R15 R18 A30 A31 A24 1 0.63496 0.48455 -0.20735 -0.19613 -0.16722 A21 D31 D28 D18 R19 1 0.16639 0.16400 0.14474 -0.13152 -0.12924 RFO step: Lambda0=8.756823927D-05 Lambda=-2.58194249D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.09851670 RMS(Int)= 0.00574869 Iteration 2 RMS(Cart)= 0.00629360 RMS(Int)= 0.00185539 Iteration 3 RMS(Cart)= 0.00002475 RMS(Int)= 0.00185533 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00185533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 -0.00192 0.00000 -0.00752 -0.00715 2.55158 R2 2.73671 0.00080 0.00000 0.00998 0.01076 2.74747 R3 2.05599 -0.00008 0.00000 -0.00024 -0.00024 2.05575 R4 2.76503 0.00191 0.00000 0.01157 0.01118 2.77621 R5 2.06097 -0.00003 0.00000 0.00011 0.00011 2.06107 R6 2.75053 0.00594 0.00000 0.01950 0.01804 2.76857 R7 2.58202 0.00909 0.00000 -0.01683 -0.01744 2.56458 R8 2.76817 0.00107 0.00000 0.01028 0.00994 2.77811 R9 2.59825 0.00330 0.00000 -0.02253 -0.02265 2.57560 R10 2.55949 -0.00195 0.00000 -0.00772 -0.00729 2.55220 R11 2.06031 -0.00005 0.00000 -0.00008 -0.00008 2.06024 R12 2.05896 -0.00003 0.00000 0.00029 0.00029 2.05925 R13 2.03588 -0.00022 0.00000 0.00817 0.00817 2.04405 R14 2.04285 0.00393 0.00000 0.00028 0.00028 2.04313 R15 4.38632 -0.00618 0.00000 -0.08543 -0.08502 4.30130 R16 2.04311 -0.00054 0.00000 0.00234 0.00234 2.04545 R17 2.04784 0.00107 0.00000 -0.00452 -0.00452 2.04332 R18 4.51819 0.00101 0.00000 0.05828 0.05826 4.57645 R19 2.68834 0.00346 0.00000 0.01867 0.01944 2.70778 R20 2.67464 0.00028 0.00000 -0.00224 -0.00224 2.67240 A1 2.09361 0.00079 0.00000 0.00228 0.00243 2.09603 A2 2.12613 -0.00008 0.00000 0.00358 0.00351 2.12964 A3 2.06345 -0.00071 0.00000 -0.00586 -0.00594 2.05751 A4 2.13253 -0.00021 0.00000 0.00006 -0.00095 2.13158 A5 2.10970 0.00048 0.00000 0.00528 0.00580 2.11550 A6 2.04052 -0.00028 0.00000 -0.00537 -0.00487 2.03565 A7 2.05796 -0.00067 0.00000 -0.00294 -0.00200 2.05595 A8 2.06475 0.00179 0.00000 0.00953 0.01375 2.07850 A9 2.15816 -0.00112 0.00000 -0.00718 -0.01239 2.14578 A10 2.04559 -0.00117 0.00000 -0.00306 -0.00246 2.04313 A11 2.16492 0.00054 0.00000 -0.00434 -0.00909 2.15583 A12 2.07189 0.00061 0.00000 0.00683 0.01088 2.08277 A13 2.13363 0.00025 0.00000 0.00002 -0.00091 2.13272 A14 2.03998 -0.00058 0.00000 -0.00502 -0.00456 2.03542 A15 2.10927 0.00033 0.00000 0.00491 0.00537 2.11464 A16 2.10179 0.00099 0.00000 0.00338 0.00359 2.10539 A17 2.06017 -0.00083 0.00000 -0.00638 -0.00649 2.05368 A18 2.12121 -0.00016 0.00000 0.00301 0.00290 2.12411 A19 2.12777 -0.00088 0.00000 0.00007 -0.00062 2.12715 A20 1.96331 0.01644 0.00000 0.13372 0.12884 2.09216 A21 1.97086 -0.00551 0.00000 -0.06941 -0.07015 1.90071 A22 2.15300 -0.01181 0.00000 -0.10103 -0.10277 2.05023 A23 1.60939 0.00007 0.00000 0.02380 0.02537 1.63476 A24 1.39510 -0.00977 0.00000 -0.09122 -0.08312 1.31198 A25 2.06127 0.00212 0.00000 0.02382 0.02322 2.08449 A26 1.98495 0.00955 0.00000 0.10217 0.10071 2.08565 A27 1.95664 -0.00502 0.00000 -0.08504 -0.08522 1.87141 A28 2.16013 -0.00895 0.00000 -0.09719 -0.09827 2.06185 A29 1.68150 -0.00093 0.00000 0.00466 0.00664 1.68814 A30 1.44889 -0.00235 0.00000 -0.00971 -0.00494 1.44395 A31 2.02185 0.00391 0.00000 0.04091 0.03798 2.05983 A32 1.78155 -0.00116 0.00000 -0.04560 -0.04761 1.73394 A33 1.78273 0.00104 0.00000 0.02642 0.02657 1.80931 A34 2.39790 -0.00116 0.00000 -0.00136 -0.00154 2.39636 D1 0.04364 0.00047 0.00000 0.00432 0.00442 0.04806 D2 -3.13048 0.00011 0.00000 0.00329 0.00356 -3.12692 D3 -3.09606 0.00048 0.00000 0.00262 0.00257 -3.09350 D4 0.01300 0.00011 0.00000 0.00160 0.00170 0.01471 D5 -0.00369 -0.00014 0.00000 -0.00181 -0.00193 -0.00562 D6 -3.14074 -0.00004 0.00000 -0.00227 -0.00238 3.14007 D7 3.13608 -0.00015 0.00000 -0.00016 -0.00014 3.13594 D8 -0.00097 -0.00005 0.00000 -0.00062 -0.00059 -0.00156 D9 -0.04544 -0.00023 0.00000 0.00035 0.00043 -0.04500 D10 -3.11668 -0.00007 0.00000 0.00951 0.01016 -3.10652 D11 3.12746 0.00010 0.00000 0.00115 0.00107 3.12854 D12 0.05622 0.00027 0.00000 0.01032 0.01080 0.06702 D13 0.00861 -0.00024 0.00000 -0.00690 -0.00716 0.00144 D14 -3.08972 0.00024 0.00000 0.00854 0.00803 -3.08168 D15 3.07578 -0.00029 0.00000 -0.01586 -0.01614 3.05965 D16 -0.02254 0.00018 0.00000 -0.00042 -0.00094 -0.02348 D17 0.48598 -0.00128 0.00000 -0.11095 -0.11041 0.37557 D18 -2.36793 -0.01291 0.00000 -0.21260 -0.21679 -2.58472 D19 2.37479 -0.00613 0.00000 -0.13405 -0.13158 2.24321 D20 -2.58093 -0.00113 0.00000 -0.10146 -0.10068 -2.68161 D21 0.84835 -0.01276 0.00000 -0.20311 -0.20706 0.64128 D22 -0.69211 -0.00598 0.00000 -0.12456 -0.12185 -0.81396 D23 0.02990 0.00054 0.00000 0.00951 0.00979 0.03968 D24 -3.13805 0.00013 0.00000 0.00581 0.00595 -3.13210 D25 3.13062 0.00009 0.00000 -0.00536 -0.00525 3.12537 D26 -0.03733 -0.00032 0.00000 -0.00905 -0.00908 -0.04642 D27 2.77794 0.00170 0.00000 0.07510 0.07410 2.85204 D28 -0.75864 0.00620 0.00000 0.12233 0.12472 -0.63392 D29 0.84734 0.00520 0.00000 0.11544 0.11276 0.96010 D30 -0.31978 0.00223 0.00000 0.09100 0.08995 -0.22983 D31 2.42682 0.00672 0.00000 0.13822 0.14057 2.56739 D32 -2.25038 0.00572 0.00000 0.13133 0.12861 -2.12177 D33 -0.03355 -0.00040 0.00000 -0.00536 -0.00546 -0.03901 D34 3.10333 -0.00051 0.00000 -0.00491 -0.00502 3.09831 D35 3.13542 0.00004 0.00000 -0.00137 -0.00130 3.13412 D36 -0.01087 -0.00007 0.00000 -0.00091 -0.00086 -0.01174 D37 0.43802 0.00618 0.00000 0.10336 0.10300 0.54102 D38 2.64074 0.00325 0.00000 0.09177 0.09137 2.73211 D39 -1.48687 -0.00810 0.00000 -0.00905 -0.01408 -1.50095 D40 -0.85775 -0.00331 0.00000 -0.08385 -0.08150 -0.93925 D41 1.66730 -0.00481 0.00000 -0.09845 -0.09748 1.56982 D42 -3.01896 -0.00319 0.00000 -0.07942 -0.07895 -3.09791 D43 -0.49391 -0.00469 0.00000 -0.09402 -0.09492 -0.58883 D44 1.11132 0.00590 0.00000 0.01949 0.02107 1.13239 D45 -2.64682 0.00439 0.00000 0.00489 0.00510 -2.64172 D46 0.21329 -0.00092 0.00000 -0.00265 -0.00447 0.20882 D47 -1.94023 0.00005 0.00000 0.01774 0.01793 -1.92230 Item Value Threshold Converged? Maximum Force 0.016441 0.000450 NO RMS Force 0.004195 0.000300 NO Maximum Displacement 0.400494 0.001800 NO RMS Displacement 0.100214 0.001200 NO Predicted change in Energy=-1.715482D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.974479 0.513665 -0.549891 2 6 0 1.950623 1.331415 -0.224096 3 6 0 0.695981 0.823234 0.346781 4 6 0 0.555421 -0.626391 0.505682 5 6 0 1.689665 -1.459031 0.079730 6 6 0 2.835770 -0.925319 -0.395267 7 1 0 -0.370964 2.660671 0.128498 8 1 0 3.918895 0.895726 -0.931385 9 1 0 2.030025 2.412387 -0.345595 10 6 0 -0.308715 1.695758 0.613338 11 6 0 -0.581134 -1.227254 0.958277 12 1 0 1.573784 -2.537185 0.192667 13 1 0 3.686177 -1.548203 -0.671458 14 1 0 -0.720248 -2.289093 0.800980 15 1 0 -1.168978 -0.744299 1.726623 16 1 0 -0.977185 1.510251 1.442602 17 8 0 -2.225617 0.927906 -0.344131 18 16 0 -2.397333 -0.489624 -0.463770 19 8 0 -2.420126 -1.449844 -1.501721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350236 0.000000 3 C 2.468077 1.469107 0.000000 4 C 2.875031 2.512403 1.465066 0.000000 5 C 2.436945 2.819042 2.503489 1.470113 0.000000 6 C 1.453899 2.430150 2.861253 2.470032 1.350566 7 H 4.032596 2.698335 2.135929 3.435875 4.606573 8 H 1.087856 2.136393 3.467872 3.961686 3.396572 9 H 2.130463 1.090674 2.187343 3.483290 3.909556 10 C 3.678288 2.436934 1.357116 2.480059 3.772393 11 C 4.236479 3.788744 2.491877 1.362951 2.445832 12 H 3.438172 3.909190 3.476594 2.187733 1.090230 13 H 2.184627 3.391826 3.949912 3.469443 2.135017 14 H 4.830249 4.614369 3.449431 2.116390 2.648940 15 H 4.892159 4.224429 2.799856 2.116164 3.375639 16 H 4.536392 3.373711 2.114781 2.791404 4.217362 17 O 5.220625 4.197405 3.004006 3.297301 4.605058 18 S 5.465379 4.719994 3.456758 3.110836 4.235410 19 O 5.819202 5.335839 4.277145 3.682611 4.403573 6 7 8 9 10 6 C 0.000000 7 H 4.839091 0.000000 8 H 2.185586 4.758285 0.000000 9 H 3.433944 2.459911 2.492236 0.000000 10 C 4.216054 1.081667 4.571532 2.627321 0.000000 11 C 3.687612 3.981038 5.322417 4.665322 2.955874 12 H 2.129880 5.550124 4.306730 4.999615 4.651728 13 H 1.089706 5.900420 2.468706 4.305265 5.304069 14 H 3.992011 5.007434 5.887767 5.566197 4.010437 15 H 4.535769 3.845081 5.970020 4.948978 2.816617 16 H 4.883481 1.848740 5.475861 3.613145 1.081177 17 O 5.390241 2.581780 6.172595 4.507125 2.276150 18 S 5.251656 3.792270 6.483254 5.295010 3.209109 19 O 5.396648 4.873707 6.783080 6.004774 4.338934 11 12 13 14 15 11 C 0.000000 12 H 2.635479 0.000000 13 H 4.579191 2.487369 0.000000 14 H 1.082403 2.386247 4.704633 0.000000 15 H 1.081278 3.618039 5.474449 1.855954 0.000000 16 H 2.808088 4.944847 5.964087 3.861697 2.280448 17 O 3.007542 5.170151 6.417755 3.731823 2.863700 18 S 2.421755 4.515882 6.178416 2.765917 2.524191 19 O 3.079453 4.472648 6.163275 2.982676 3.533465 16 17 18 19 16 H 0.000000 17 O 2.256130 0.000000 18 S 3.106537 1.432896 0.000000 19 O 4.417384 2.651707 1.414173 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 -3.085972 0.237778 0.665657 2 6 0 -2.175737 1.197809 0.395564 3 6 0 -0.918312 0.907062 -0.306307 4 6 0 -0.642103 -0.486487 -0.664286 5 6 0 -1.653448 -1.486011 -0.290966 6 6 0 -2.812389 -1.146025 0.313430 7 1 0 -0.031611 2.808278 0.095357 8 1 0 -4.035768 0.462274 1.146197 9 1 0 -2.356277 2.239382 0.664079 10 6 0 -0.028579 1.911492 -0.509431 11 6 0 0.515750 -0.896557 -1.254924 12 1 0 -1.436403 -2.521875 -0.552647 13 1 0 -3.573777 -1.888592 0.550795 14 1 0 0.772863 -1.947959 -1.248305 15 1 0 0.996819 -0.258581 -1.983430 16 1 0 0.596402 1.907040 -1.391657 17 8 0 2.018141 1.244310 0.229938 18 16 0 2.341247 -0.149399 0.150143 19 8 0 2.533428 -1.224802 1.048174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8498132 0.6603348 0.5581600 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 333.3745240508 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.013216 0.003430 -0.000949 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.537874196118E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000336795 -0.001703273 0.000122184 2 6 -0.002909908 -0.001257479 -0.004844759 3 6 0.006999210 -0.000415728 -0.005700113 4 6 0.006401387 -0.001356273 0.000496981 5 6 -0.002604534 0.000514598 -0.004247564 6 6 0.000092117 0.001608686 -0.000088892 7 1 -0.000625865 0.002159670 0.004835356 8 1 0.000042023 -0.000205978 0.000073484 9 1 -0.000222075 -0.000107291 0.000137205 10 6 0.004730509 0.001293512 0.009953216 11 6 0.005571627 0.002116812 0.004941416 12 1 -0.000231922 0.000129877 0.000029355 13 1 0.000036170 0.000208986 -0.000041282 14 1 -0.002404279 -0.000778283 0.006071076 15 1 -0.006371859 -0.002140499 -0.002437474 16 1 -0.010571147 0.000753009 -0.006138309 17 8 0.003325784 -0.005702731 -0.001903581 18 16 -0.002084433 0.003569399 0.000469567 19 8 0.001163990 0.001312988 -0.001727866 ------------------------------------------------------------------- Cartesian Forces: Max 0.010571147 RMS 0.003543324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008128340 RMS 0.002430944 Search for a saddle point. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09097 0.00026 0.00275 0.00408 0.00793 Eigenvalues --- 0.00830 0.00967 0.01145 0.01504 0.01817 Eigenvalues --- 0.01936 0.01981 0.02329 0.02541 0.02608 Eigenvalues --- 0.02828 0.03060 0.03166 0.03903 0.05701 Eigenvalues --- 0.06465 0.07902 0.09142 0.09840 0.10228 Eigenvalues --- 0.10909 0.11240 0.11350 0.11698 0.13921 Eigenvalues --- 0.15212 0.15544 0.16948 0.23194 0.23913 Eigenvalues --- 0.24733 0.25247 0.26378 0.26445 0.27574 Eigenvalues --- 0.28095 0.30676 0.31845 0.42042 0.46690 Eigenvalues --- 0.49227 0.52861 0.53282 0.59892 0.61956 Eigenvalues --- 0.72096 Eigenvectors required to have negative eigenvalues: R15 R18 A30 A31 A24 1 0.63874 0.48208 -0.20870 -0.19369 -0.17606 A21 D31 D28 R19 D18 1 0.16738 0.16350 0.14540 -0.13131 -0.12669 RFO step: Lambda0=4.303980771D-06 Lambda=-1.36012721D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.959 Iteration 1 RMS(Cart)= 0.14706281 RMS(Int)= 0.00930206 Iteration 2 RMS(Cart)= 0.01235245 RMS(Int)= 0.00280799 Iteration 3 RMS(Cart)= 0.00009552 RMS(Int)= 0.00280770 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00280770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55158 0.00007 0.00000 0.00553 0.00622 2.55779 R2 2.74747 -0.00166 0.00000 -0.00309 -0.00177 2.74570 R3 2.05575 -0.00006 0.00000 0.00007 0.00007 2.05582 R4 2.77621 -0.00152 0.00000 -0.00137 -0.00197 2.77424 R5 2.06107 -0.00014 0.00000 -0.00033 -0.00033 2.06074 R6 2.76857 0.00185 0.00000 0.00539 0.00257 2.77115 R7 2.56458 0.00670 0.00000 0.00487 0.00430 2.56888 R8 2.77811 -0.00148 0.00000 -0.00383 -0.00446 2.77365 R9 2.57560 0.00542 0.00000 0.00546 0.00442 2.58002 R10 2.55220 0.00001 0.00000 0.00595 0.00661 2.55881 R11 2.06024 -0.00010 0.00000 -0.00023 -0.00023 2.06001 R12 2.05925 -0.00008 0.00000 -0.00045 -0.00045 2.05879 R13 2.04405 -0.00020 0.00000 0.00410 0.00410 2.04815 R14 2.04313 0.00170 0.00000 0.00578 0.00578 2.04891 R15 4.30130 -0.00169 0.00000 0.02177 0.02227 4.32357 R16 2.04545 0.00019 0.00000 0.00553 0.00553 2.05097 R17 2.04332 0.00078 0.00000 -0.00121 -0.00121 2.04211 R18 4.57645 0.00147 0.00000 -0.00460 -0.00410 4.57236 R19 2.70778 -0.00509 0.00000 -0.02204 -0.02065 2.68713 R20 2.67240 0.00036 0.00000 0.00216 0.00216 2.67456 A1 2.09603 0.00028 0.00000 0.00177 0.00207 2.09810 A2 2.12964 0.00007 0.00000 -0.00120 -0.00135 2.12830 A3 2.05751 -0.00035 0.00000 -0.00057 -0.00072 2.05679 A4 2.13158 -0.00015 0.00000 -0.00141 -0.00305 2.12853 A5 2.11550 0.00033 0.00000 0.00041 0.00121 2.11672 A6 2.03565 -0.00018 0.00000 0.00126 0.00205 2.03771 A7 2.05595 -0.00010 0.00000 -0.00103 0.00021 2.05617 A8 2.07850 0.00080 0.00000 0.00523 0.01229 2.09079 A9 2.14578 -0.00071 0.00000 -0.00374 -0.01212 2.13366 A10 2.04313 -0.00026 0.00000 0.00299 0.00445 2.04757 A11 2.15583 0.00042 0.00000 -0.00080 -0.00962 2.14621 A12 2.08277 -0.00018 0.00000 -0.00278 0.00449 2.08726 A13 2.13272 -0.00004 0.00000 -0.00233 -0.00403 2.12869 A14 2.03542 -0.00023 0.00000 0.00320 0.00402 2.03944 A15 2.11464 0.00027 0.00000 -0.00062 0.00021 2.11486 A16 2.10539 0.00025 0.00000 0.00057 0.00083 2.10621 A17 2.05368 -0.00033 0.00000 0.00019 0.00006 2.05374 A18 2.12411 0.00008 0.00000 -0.00074 -0.00088 2.12324 A19 2.12715 0.00004 0.00000 0.00397 0.00500 2.13215 A20 2.09216 0.00613 0.00000 0.10365 0.10108 2.19324 A21 1.90071 -0.00487 0.00000 -0.14838 -0.15003 1.75068 A22 2.05023 -0.00518 0.00000 -0.09451 -0.09607 1.95416 A23 1.63476 0.00165 0.00000 0.05269 0.05578 1.69053 A24 1.31198 -0.00303 0.00000 0.01324 0.02371 1.33569 A25 2.08449 0.00121 0.00000 0.01335 0.01438 2.09887 A26 2.08565 0.00433 0.00000 0.08349 0.08400 2.16965 A27 1.87141 -0.00487 0.00000 -0.14233 -0.14582 1.72559 A28 2.06185 -0.00440 0.00000 -0.08137 -0.08360 1.97825 A29 1.68814 0.00117 0.00000 0.03041 0.03329 1.72143 A30 1.44395 -0.00012 0.00000 0.06246 0.06923 1.51318 A31 2.05983 0.00329 0.00000 0.02204 0.01533 2.07517 A32 1.73394 0.00001 0.00000 -0.01831 -0.02182 1.71212 A33 1.80931 0.00060 0.00000 0.02281 0.02392 1.83322 A34 2.39636 -0.00118 0.00000 -0.01527 -0.01580 2.38056 D1 0.04806 0.00009 0.00000 -0.01034 -0.01002 0.03804 D2 -3.12692 0.00015 0.00000 -0.00069 -0.00040 -3.12732 D3 -3.09350 0.00001 0.00000 -0.01306 -0.01294 -3.10644 D4 0.01471 0.00007 0.00000 -0.00341 -0.00332 0.01138 D5 -0.00562 -0.00008 0.00000 0.00192 0.00195 -0.00367 D6 3.14007 -0.00011 0.00000 -0.00356 -0.00377 3.13630 D7 3.13594 0.00000 0.00000 0.00453 0.00476 3.14070 D8 -0.00156 -0.00004 0.00000 -0.00095 -0.00096 -0.00252 D9 -0.04500 0.00011 0.00000 0.01181 0.01140 -0.03360 D10 -3.10652 0.00031 0.00000 0.00575 0.00652 -3.10000 D11 3.12854 0.00005 0.00000 0.00258 0.00220 3.13074 D12 0.06702 0.00025 0.00000 -0.00347 -0.00268 0.06434 D13 0.00144 -0.00029 0.00000 -0.00492 -0.00486 -0.00341 D14 -3.08168 0.00023 0.00000 0.00676 0.00741 -3.07428 D15 3.05965 -0.00042 0.00000 0.00183 0.00138 3.06102 D16 -0.02348 0.00009 0.00000 0.01351 0.01364 -0.00984 D17 0.37557 -0.00210 0.00000 -0.11288 -0.11217 0.26340 D18 -2.58472 -0.00813 0.00000 -0.18967 -0.19439 -2.77911 D19 2.24321 -0.00362 0.00000 -0.15430 -0.14831 2.09491 D20 -2.68161 -0.00192 0.00000 -0.11942 -0.11795 -2.79955 D21 0.64128 -0.00795 0.00000 -0.19621 -0.20016 0.44112 D22 -0.81396 -0.00344 0.00000 -0.16084 -0.15408 -0.96804 D23 0.03968 0.00031 0.00000 -0.00303 -0.00274 0.03694 D24 -3.13210 0.00024 0.00000 0.00603 0.00638 -3.12573 D25 3.12537 -0.00016 0.00000 -0.01415 -0.01507 3.11030 D26 -0.04642 -0.00023 0.00000 -0.00508 -0.00595 -0.05237 D27 2.85204 0.00153 0.00000 0.10356 0.10199 2.95404 D28 -0.63392 0.00437 0.00000 0.13777 0.14029 -0.49363 D29 0.96010 0.00283 0.00000 0.15773 0.15301 1.11311 D30 -0.22983 0.00206 0.00000 0.11531 0.11454 -0.11529 D31 2.56739 0.00489 0.00000 0.14952 0.15284 2.72023 D32 -2.12177 0.00336 0.00000 0.16949 0.16556 -1.95621 D33 -0.03901 -0.00014 0.00000 0.00485 0.00452 -0.03449 D34 3.09831 -0.00010 0.00000 0.01056 0.01047 3.10878 D35 3.13412 -0.00006 0.00000 -0.00468 -0.00505 3.12907 D36 -0.01174 -0.00002 0.00000 0.00103 0.00091 -0.01083 D37 0.54102 0.00358 0.00000 0.12067 0.11754 0.65856 D38 2.73211 0.00282 0.00000 0.10167 0.09992 2.83203 D39 -1.50095 -0.00279 0.00000 -0.01113 -0.01268 -1.51362 D40 -0.93925 -0.00212 0.00000 -0.12410 -0.11859 -1.05784 D41 1.56982 -0.00316 0.00000 -0.14009 -0.13694 1.43289 D42 -3.09791 -0.00228 0.00000 -0.10298 -0.10057 3.08471 D43 -0.58883 -0.00332 0.00000 -0.11897 -0.11892 -0.70775 D44 1.13239 0.00226 0.00000 -0.02241 -0.02207 1.11032 D45 -2.64172 0.00123 0.00000 -0.03840 -0.04041 -2.68214 D46 0.20882 -0.00003 0.00000 0.01299 0.01111 0.21993 D47 -1.92230 -0.00004 0.00000 0.01255 0.01363 -1.90867 Item Value Threshold Converged? Maximum Force 0.008128 0.000450 NO RMS Force 0.002431 0.000300 NO Maximum Displacement 0.802301 0.001800 NO RMS Displacement 0.151530 0.001200 NO Predicted change in Energy=-9.864809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892572 0.493254 -0.633841 2 6 0 1.905668 1.330141 -0.236760 3 6 0 0.681762 0.837873 0.407396 4 6 0 0.532279 -0.611239 0.575147 5 6 0 1.620654 -1.462454 0.079999 6 6 0 2.742690 -0.942852 -0.471852 7 1 0 -0.337392 2.721877 0.351436 8 1 0 3.813282 0.860722 -1.081918 9 1 0 1.994218 2.409779 -0.362155 10 6 0 -0.302670 1.712529 0.744768 11 6 0 -0.593620 -1.187418 1.089329 12 1 0 1.494790 -2.539169 0.194798 13 1 0 3.560427 -1.578238 -0.810268 14 1 0 -0.731323 -2.262607 1.035047 15 1 0 -1.257636 -0.705617 1.792702 16 1 0 -1.078620 1.537471 1.481536 17 8 0 -2.035104 0.876703 -0.494071 18 16 0 -2.165891 -0.532764 -0.629331 19 8 0 -1.995567 -1.483221 -1.664097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353526 0.000000 3 C 2.467917 1.468064 0.000000 4 C 2.872723 2.512836 1.466428 0.000000 5 C 2.439700 2.824917 2.506035 1.467753 0.000000 6 C 1.452964 2.433592 2.862076 2.468216 1.354064 7 H 4.046010 2.704482 2.142727 3.451961 4.627770 8 H 1.087894 2.138606 3.467707 3.959484 3.399237 9 H 2.133991 1.090497 2.187610 3.484588 3.915258 10 C 3.687379 2.446707 1.359393 2.475037 3.771155 11 C 4.236450 3.787223 2.488662 1.365289 2.448960 12 H 3.440353 3.914924 3.480033 2.188152 1.090108 13 H 2.183630 3.394968 3.950571 3.467584 2.137451 14 H 4.848976 4.634550 3.464640 2.129604 2.661608 15 H 4.954758 4.274285 2.839489 2.166828 3.433760 16 H 4.619044 3.449855 2.177649 2.834341 4.271994 17 O 4.944548 3.975110 2.862780 3.154149 4.377875 18 S 5.161470 4.494677 3.326045 2.955850 3.963004 19 O 5.372316 5.017163 4.104467 3.487775 4.014892 6 7 8 9 10 6 C 0.000000 7 H 4.857463 0.000000 8 H 2.184314 4.769328 0.000000 9 H 3.436914 2.458256 2.495321 0.000000 10 C 4.219648 1.083836 4.582948 2.643318 0.000000 11 C 3.691621 3.986569 5.322591 4.662997 2.934803 12 H 2.133051 5.573153 4.308674 5.005169 4.648685 13 H 1.089466 5.918914 2.467034 4.307911 5.307617 14 H 4.010145 5.046542 5.906789 5.586765 4.008704 15 H 4.602943 3.830380 6.035815 4.992359 2.803133 16 H 4.956826 1.797043 5.564169 3.688150 1.084237 17 O 5.112591 2.646087 5.877877 4.313139 2.287937 18 S 4.928198 3.859793 6.156066 5.102593 3.225071 19 O 4.915742 4.949218 6.290924 5.724411 4.345267 11 12 13 14 15 11 C 0.000000 12 H 2.643648 0.000000 13 H 4.584464 2.490060 0.000000 14 H 1.085329 2.395430 4.721510 0.000000 15 H 1.080640 3.673018 5.545326 1.809769 0.000000 16 H 2.795366 4.989702 6.039930 3.841947 2.271632 17 O 2.974160 4.960129 6.118553 3.727374 2.887477 18 S 2.419587 4.255049 5.823785 2.796516 2.592499 19 O 3.103918 4.093057 5.622021 3.080768 3.619208 16 17 18 19 16 H 0.000000 17 O 2.292269 0.000000 18 S 3.150205 1.421970 0.000000 19 O 4.456498 2.634343 1.415315 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925253 0.131099 0.753548 2 6 0 -2.082904 1.153450 0.475562 3 6 0 -0.869255 0.963597 -0.328319 4 6 0 -0.563409 -0.392272 -0.795746 5 6 0 -1.495965 -1.461127 -0.418669 6 6 0 -2.620062 -1.213193 0.294370 7 1 0 -0.080550 2.920175 0.047211 8 1 0 -3.841055 0.278220 1.322032 9 1 0 -2.288163 2.166593 0.822830 10 6 0 -0.028697 2.010758 -0.540131 11 6 0 0.574491 -0.701973 -1.483702 12 1 0 -1.253232 -2.468488 -0.757255 13 1 0 -3.324121 -2.005707 0.545685 14 1 0 0.843334 -1.739021 -1.657462 15 1 0 1.113302 -0.008595 -2.113537 16 1 0 0.696123 2.087192 -1.342854 17 8 0 1.891229 1.190267 0.395463 18 16 0 2.199995 -0.188275 0.233347 19 8 0 2.233867 -1.335267 1.061828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7073218 0.7286204 0.6177356 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 336.1808929090 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999322 -0.035695 0.008861 -0.001590 Ang= -4.22 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) = -0.354196648419E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003159766 0.001558026 0.001257089 2 6 0.000506252 -0.002941757 -0.003255611 3 6 -0.001653733 0.004439540 0.001012867 4 6 -0.001591530 -0.003124222 0.004019730 5 6 0.002033461 0.001686546 -0.003809469 6 6 -0.003538492 -0.000580855 0.001466101 7 1 0.002020968 0.000972343 0.002282966 8 1 -0.000126199 -0.000111529 0.000028799 9 1 -0.000174859 -0.000253323 0.000111341 10 6 0.003648683 0.001932979 0.002992845 11 6 0.005871301 -0.001830861 0.001093721 12 1 -0.000127611 0.000274758 0.000052257 13 1 -0.000044567 0.000101718 -0.000020144 14 1 -0.000146537 0.000206646 0.003154843 15 1 -0.001051428 0.001847813 -0.003004802 16 1 -0.001503621 -0.004174738 -0.005377107 17 8 0.001694607 0.005335300 -0.000263399 18 16 -0.003833038 -0.005915296 -0.000633920 19 8 0.001176110 0.000576910 -0.001108109 ------------------------------------------------------------------- Cartesian Forces: Max 0.005915296 RMS 0.002492228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005395627 RMS 0.001452157 Search for a saddle point. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09038 0.00090 0.00281 0.00711 0.00746 Eigenvalues --- 0.00851 0.00962 0.01146 0.01566 0.01798 Eigenvalues --- 0.01853 0.01990 0.02312 0.02447 0.02565 Eigenvalues --- 0.02825 0.03026 0.03073 0.03913 0.05525 Eigenvalues --- 0.06210 0.07590 0.08766 0.09822 0.09986 Eigenvalues --- 0.10909 0.11238 0.11346 0.11581 0.13658 Eigenvalues --- 0.15212 0.15535 0.16946 0.23155 0.23896 Eigenvalues --- 0.24683 0.25197 0.26375 0.26446 0.27571 Eigenvalues --- 0.28095 0.30592 0.31805 0.42196 0.46375 Eigenvalues --- 0.49226 0.52828 0.53264 0.59774 0.61415 Eigenvalues --- 0.72002 Eigenvectors required to have negative eigenvalues: R15 R18 A30 A31 A24 1 0.64196 0.47937 -0.20388 -0.19095 -0.18088 D31 D28 A21 D18 R19 1 0.17261 0.15529 0.15465 -0.13506 -0.13197 RFO step: Lambda0=1.515678584D-04 Lambda=-5.61212999D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08396207 RMS(Int)= 0.00541037 Iteration 2 RMS(Cart)= 0.00580067 RMS(Int)= 0.00163721 Iteration 3 RMS(Cart)= 0.00005055 RMS(Int)= 0.00163670 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00163670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55779 -0.00400 0.00000 -0.00993 -0.00983 2.54797 R2 2.74570 -0.00068 0.00000 0.00192 0.00226 2.74796 R3 2.05582 -0.00016 0.00000 0.00022 0.00022 2.05604 R4 2.77424 -0.00191 0.00000 -0.00338 -0.00360 2.77064 R5 2.06074 -0.00028 0.00000 0.00008 0.00008 2.06082 R6 2.77115 0.00221 0.00000 0.01085 0.00979 2.78093 R7 2.56888 -0.00410 0.00000 -0.00700 -0.00832 2.56056 R8 2.77365 -0.00102 0.00000 -0.00123 -0.00131 2.77234 R9 2.58002 -0.00313 0.00000 -0.00713 -0.00660 2.57342 R10 2.55881 -0.00410 0.00000 -0.00990 -0.00967 2.54915 R11 2.06001 -0.00025 0.00000 -0.00033 -0.00033 2.05967 R12 2.05879 -0.00009 0.00000 0.00152 0.00152 2.06031 R13 2.04815 0.00001 0.00000 0.00584 0.00584 2.05399 R14 2.04891 -0.00190 0.00000 0.00239 0.00239 2.05130 R15 4.32357 -0.00012 0.00000 -0.18464 -0.18523 4.13835 R16 2.05097 -0.00034 0.00000 -0.00232 -0.00232 2.04865 R17 2.04211 -0.00049 0.00000 0.00873 0.00873 2.05085 R18 4.57236 0.00210 0.00000 -0.00563 -0.00462 4.56774 R19 2.68713 0.00540 0.00000 0.05324 0.05390 2.74103 R20 2.67456 0.00056 0.00000 0.01381 0.01381 2.68836 A1 2.09810 0.00065 0.00000 0.00218 0.00214 2.10024 A2 2.12830 -0.00026 0.00000 0.00164 0.00165 2.12995 A3 2.05679 -0.00039 0.00000 -0.00384 -0.00383 2.05296 A4 2.12853 -0.00003 0.00000 -0.00288 -0.00350 2.12503 A5 2.11672 0.00019 0.00000 0.00376 0.00403 2.12074 A6 2.03771 -0.00017 0.00000 -0.00060 -0.00033 2.03737 A7 2.05617 -0.00040 0.00000 0.00195 0.00268 2.05885 A8 2.09079 -0.00045 0.00000 0.00710 0.00958 2.10037 A9 2.13366 0.00085 0.00000 -0.00935 -0.01256 2.12110 A10 2.04757 -0.00074 0.00000 -0.00257 -0.00260 2.04497 A11 2.14621 0.00070 0.00000 -0.00994 -0.01115 2.13506 A12 2.08726 0.00003 0.00000 0.01204 0.01325 2.10051 A13 2.12869 -0.00010 0.00000 -0.00269 -0.00302 2.12567 A14 2.03944 -0.00013 0.00000 -0.00188 -0.00175 2.03769 A15 2.11486 0.00023 0.00000 0.00481 0.00494 2.11980 A16 2.10621 0.00063 0.00000 0.00478 0.00488 2.11109 A17 2.05374 -0.00038 0.00000 -0.00502 -0.00507 2.04867 A18 2.12324 -0.00025 0.00000 0.00023 0.00018 2.12342 A19 2.13215 0.00032 0.00000 0.00465 0.00539 2.13754 A20 2.19324 -0.00151 0.00000 0.00282 -0.00226 2.19098 A21 1.75068 -0.00109 0.00000 -0.03816 -0.03849 1.71219 A22 1.95416 0.00135 0.00000 -0.00080 0.00049 1.95464 A23 1.69053 0.00130 0.00000 0.08741 0.08770 1.77824 A24 1.33569 -0.00188 0.00000 -0.11924 -0.11933 1.21636 A25 2.09887 0.00108 0.00000 0.02815 0.02846 2.12733 A26 2.16965 -0.00058 0.00000 -0.00356 -0.00435 2.16531 A27 1.72559 -0.00130 0.00000 -0.04247 -0.04277 1.68282 A28 1.97825 -0.00026 0.00000 -0.02088 -0.02053 1.95772 A29 1.72143 0.00078 0.00000 0.05589 0.05568 1.77711 A30 1.51318 -0.00035 0.00000 -0.02523 -0.02490 1.48828 A31 2.07517 -0.00002 0.00000 0.07048 0.07191 2.14708 A32 1.71212 -0.00092 0.00000 -0.07070 -0.07315 1.63897 A33 1.83322 0.00057 0.00000 0.00987 -0.00005 1.83317 A34 2.38056 -0.00051 0.00000 -0.08805 -0.09183 2.28873 D1 0.03804 -0.00006 0.00000 -0.01304 -0.01302 0.02502 D2 -3.12732 0.00007 0.00000 0.00153 0.00142 -3.12590 D3 -3.10644 -0.00010 0.00000 -0.02038 -0.02032 -3.12676 D4 0.01138 0.00003 0.00000 -0.00581 -0.00588 0.00550 D5 -0.00367 -0.00006 0.00000 -0.00496 -0.00485 -0.00852 D6 3.13630 -0.00003 0.00000 -0.00831 -0.00830 3.12800 D7 3.14070 -0.00002 0.00000 0.00207 0.00212 -3.14037 D8 -0.00252 0.00001 0.00000 -0.00128 -0.00133 -0.00384 D9 -0.03360 0.00018 0.00000 0.02104 0.02077 -0.01283 D10 -3.10000 0.00020 0.00000 0.02586 0.02562 -3.07438 D11 3.13074 0.00005 0.00000 0.00704 0.00693 3.13767 D12 0.06434 0.00007 0.00000 0.01186 0.01178 0.07612 D13 -0.00341 -0.00013 0.00000 -0.01148 -0.01117 -0.01458 D14 -3.07428 0.00005 0.00000 -0.00424 -0.00390 -3.07818 D15 3.06102 -0.00021 0.00000 -0.01565 -0.01506 3.04597 D16 -0.00984 -0.00003 0.00000 -0.00841 -0.00779 -0.01763 D17 0.26340 -0.00223 0.00000 -0.11492 -0.11463 0.14876 D18 -2.77911 -0.00445 0.00000 -0.20552 -0.20519 -2.98430 D19 2.09491 -0.00126 0.00000 -0.03211 -0.03145 2.06346 D20 -2.79955 -0.00215 0.00000 -0.11043 -0.11033 -2.90988 D21 0.44112 -0.00437 0.00000 -0.20103 -0.20088 0.24024 D22 -0.96804 -0.00119 0.00000 -0.02762 -0.02714 -0.99518 D23 0.03694 -0.00001 0.00000 -0.00565 -0.00582 0.03112 D24 -3.12573 0.00006 0.00000 0.00721 0.00716 -3.11857 D25 3.11030 -0.00015 0.00000 -0.01353 -0.01395 3.09635 D26 -0.05237 -0.00008 0.00000 -0.00067 -0.00097 -0.05334 D27 2.95404 0.00166 0.00000 0.09752 0.09757 3.05160 D28 -0.49363 0.00265 0.00000 0.10954 0.10959 -0.38403 D29 1.11311 0.00122 0.00000 0.04877 0.04958 1.16269 D30 -0.11529 0.00188 0.00000 0.10550 0.10571 -0.00958 D31 2.72023 0.00287 0.00000 0.11752 0.11774 2.83797 D32 -1.95621 0.00143 0.00000 0.05675 0.05773 -1.89849 D33 -0.03449 0.00008 0.00000 0.01421 0.01417 -0.02033 D34 3.10878 0.00005 0.00000 0.01770 0.01777 3.12656 D35 3.12907 0.00001 0.00000 0.00089 0.00066 3.12974 D36 -0.01083 -0.00002 0.00000 0.00438 0.00427 -0.00656 D37 0.65856 0.00031 0.00000 0.02007 0.02064 0.67920 D38 2.83203 0.00075 0.00000 0.04114 0.04179 2.87382 D39 -1.51362 0.00179 0.00000 0.01754 0.01154 -1.50209 D40 -1.05784 0.00029 0.00000 -0.03109 -0.03220 -1.09005 D41 1.43289 -0.00056 0.00000 -0.17467 -0.17525 1.25763 D42 3.08471 -0.00070 0.00000 -0.06455 -0.06479 3.01991 D43 -0.70775 -0.00155 0.00000 -0.20813 -0.20784 -0.91559 D44 1.11032 -0.00039 0.00000 -0.04001 -0.03970 1.07062 D45 -2.68214 -0.00125 0.00000 -0.18359 -0.18275 -2.86488 D46 0.21993 -0.00012 0.00000 0.01222 0.01403 0.23396 D47 -1.90867 0.00058 0.00000 0.16198 0.15506 -1.75361 Item Value Threshold Converged? Maximum Force 0.005396 0.000450 NO RMS Force 0.001452 0.000300 NO Maximum Displacement 0.498367 0.001800 NO RMS Displacement 0.085455 0.001200 NO Predicted change in Energy=-3.835130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.848069 0.485623 -0.668242 2 6 0 1.885261 1.326958 -0.240296 3 6 0 0.673318 0.838428 0.424648 4 6 0 0.521799 -0.614510 0.602528 5 6 0 1.594090 -1.468739 0.080279 6 6 0 2.692968 -0.951159 -0.506444 7 1 0 -0.311443 2.743064 0.462714 8 1 0 3.755375 0.844033 -1.150013 9 1 0 1.975122 2.406615 -0.364943 10 6 0 -0.311281 1.701503 0.773457 11 6 0 -0.598803 -1.169238 1.141989 12 1 0 1.464434 -2.544736 0.195919 13 1 0 3.494979 -1.587433 -0.881439 14 1 0 -0.737767 -2.243102 1.194708 15 1 0 -1.295270 -0.634387 1.779686 16 1 0 -1.174186 1.459936 1.386120 17 8 0 -1.910812 0.861380 -0.464055 18 16 0 -2.093491 -0.564331 -0.658728 19 8 0 -1.731843 -1.415132 -1.740022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348326 0.000000 3 C 2.459354 1.466158 0.000000 4 C 2.869961 2.517673 1.471607 0.000000 5 C 2.439729 2.829041 2.507874 1.467058 0.000000 6 C 1.454158 2.431675 2.854564 2.461122 1.348950 7 H 4.044455 2.706490 2.144491 3.462245 4.638599 8 H 1.088010 2.134978 3.461021 3.956610 3.396128 9 H 2.131722 1.090537 2.185717 3.489319 3.919411 10 C 3.679450 2.448014 1.354991 2.467215 3.763159 11 C 4.230416 3.783158 2.482658 1.361797 2.454731 12 H 3.441553 3.918851 3.481950 2.186244 1.089932 13 H 2.182087 3.390565 3.943658 3.462447 2.133629 14 H 4.875935 4.656699 3.475627 2.142311 2.697990 15 H 4.941055 4.247703 2.807249 2.165141 3.454349 16 H 4.620414 3.467439 2.173470 2.791721 4.236238 17 O 4.778057 3.831057 2.732773 3.038659 4.243830 18 S 5.051882 4.425215 3.285829 2.903967 3.868119 19 O 5.073182 4.780343 3.943239 3.347751 3.791860 6 7 8 9 10 6 C 0.000000 7 H 4.859324 0.000000 8 H 2.183027 4.769300 0.000000 9 H 3.436564 2.454912 2.495456 0.000000 10 C 4.207169 1.086927 4.579594 2.649675 0.000000 11 C 3.687904 3.981218 5.316521 4.656465 2.908546 12 H 2.131219 5.584419 4.306239 5.009116 4.638669 13 H 1.090270 5.920203 2.460074 4.304551 5.295601 14 H 4.041408 5.057610 5.934345 5.604655 3.989894 15 H 4.607903 3.756262 6.023112 4.954048 2.727107 16 H 4.934577 1.800950 5.577803 3.725663 1.085503 17 O 4.947917 2.637729 5.707584 4.183068 2.189919 18 S 4.804479 3.920738 6.036066 5.046429 3.218918 19 O 4.616918 4.915300 5.963346 5.498926 4.248410 11 12 13 14 15 11 C 0.000000 12 H 2.654051 0.000000 13 H 4.585651 2.490029 0.000000 14 H 1.084101 2.436853 4.759877 0.000000 15 H 1.085261 3.711296 5.562047 1.800270 0.000000 16 H 2.702448 4.941284 6.019085 3.733576 2.134418 17 O 2.902440 4.840400 5.949241 3.710167 2.765969 18 S 2.417144 4.160679 5.685714 2.844553 2.566695 19 O 3.106482 3.903852 5.299672 3.207236 3.631598 16 17 18 19 16 H 0.000000 17 O 2.079431 0.000000 18 S 3.020626 1.450490 0.000000 19 O 4.283662 2.615842 1.422621 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.850745 0.108947 0.758585 2 6 0 -2.031184 1.146956 0.496212 3 6 0 -0.825715 0.990296 -0.323497 4 6 0 -0.517182 -0.349634 -0.847923 5 6 0 -1.436186 -1.436313 -0.491805 6 6 0 -2.539323 -1.218608 0.253419 7 1 0 -0.080093 2.967219 0.043470 8 1 0 -3.753593 0.222838 1.354958 9 1 0 -2.238542 2.147404 0.877496 10 6 0 0.019040 2.034063 -0.504986 11 6 0 0.615575 -0.611071 -1.557149 12 1 0 -1.189166 -2.429969 -0.865408 13 1 0 -3.228223 -2.025259 0.505249 14 1 0 0.876489 -1.615831 -1.869649 15 1 0 1.191445 0.143811 -2.082808 16 1 0 0.853801 2.056858 -1.198506 17 8 0 1.799089 1.154706 0.419080 18 16 0 2.164449 -0.240095 0.261078 19 8 0 1.992290 -1.356377 1.126021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6711715 0.7684673 0.6534481 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6675165470 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 -0.014579 0.008864 0.004154 Ang= -2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.541685478817E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001669669 -0.002369576 -0.001093596 2 6 -0.002588552 0.000813063 0.000709408 3 6 0.002160193 -0.002187525 0.001193879 4 6 0.001918683 0.001159152 0.000481766 5 6 -0.002936754 -0.000500191 0.000468043 6 6 0.002124438 0.001449932 -0.001258614 7 1 0.001359870 -0.001089787 0.001857760 8 1 0.000077042 -0.000051123 0.000024205 9 1 -0.000086286 -0.000032649 0.000109543 10 6 -0.002056101 0.005612530 -0.000007821 11 6 -0.001953683 -0.002511094 0.002461777 12 1 -0.000041123 0.000017790 0.000030652 13 1 0.000010521 0.000062471 0.000059695 14 1 0.000812895 0.000721673 0.000605282 15 1 0.001552653 0.000318812 -0.001303334 16 1 0.002408946 -0.000324666 0.002050773 17 8 -0.006772045 -0.011423069 -0.006393044 18 16 0.002981955 0.009981134 -0.000504248 19 8 -0.000642320 0.000353122 0.000507872 ------------------------------------------------------------------- Cartesian Forces: Max 0.011423069 RMS 0.002815951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009477080 RMS 0.001418009 Search for a saddle point. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08863 -0.00019 0.00271 0.00692 0.00803 Eigenvalues --- 0.00948 0.01144 0.01375 0.01574 0.01790 Eigenvalues --- 0.01856 0.02020 0.02332 0.02557 0.02698 Eigenvalues --- 0.02826 0.03040 0.03154 0.03874 0.05391 Eigenvalues --- 0.06170 0.07494 0.08624 0.09731 0.09911 Eigenvalues --- 0.10909 0.11232 0.11345 0.11506 0.13566 Eigenvalues --- 0.15212 0.15529 0.16942 0.23212 0.23887 Eigenvalues --- 0.24639 0.25172 0.26373 0.26446 0.27578 Eigenvalues --- 0.28096 0.30577 0.32163 0.42309 0.46238 Eigenvalues --- 0.49227 0.52834 0.53262 0.59756 0.61174 Eigenvalues --- 0.71938 Eigenvectors required to have negative eigenvalues: R15 R18 A30 A24 D31 1 0.61875 0.47897 -0.21178 -0.20306 0.18488 A31 D28 D18 A21 D21 1 -0.18386 0.16796 -0.15858 0.15566 -0.13065 RFO step: Lambda0=2.827027837D-04 Lambda=-2.96817454D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.669 Iteration 1 RMS(Cart)= 0.13752757 RMS(Int)= 0.00898848 Iteration 2 RMS(Cart)= 0.01194650 RMS(Int)= 0.00196461 Iteration 3 RMS(Cart)= 0.00010865 RMS(Int)= 0.00196348 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00196348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54797 0.00267 0.00000 0.00995 0.01008 2.55805 R2 2.74796 -0.00106 0.00000 -0.00477 -0.00469 2.74327 R3 2.05604 0.00004 0.00000 0.00002 0.00002 2.05607 R4 2.77064 -0.00060 0.00000 -0.00460 -0.00455 2.76609 R5 2.06082 -0.00005 0.00000 0.00003 0.00003 2.06084 R6 2.78093 -0.00104 0.00000 -0.01457 -0.01579 2.76514 R7 2.56056 0.00243 0.00000 0.01528 0.01570 2.57627 R8 2.77234 -0.00059 0.00000 -0.00730 -0.00742 2.76492 R9 2.57342 0.00032 0.00000 0.00351 0.00187 2.57529 R10 2.54915 0.00219 0.00000 0.00890 0.00885 2.55799 R11 2.05967 -0.00001 0.00000 -0.00015 -0.00015 2.05952 R12 2.06031 -0.00005 0.00000 -0.00057 -0.00057 2.05975 R13 2.05399 -0.00158 0.00000 -0.00530 -0.00530 2.04870 R14 2.05130 -0.00069 0.00000 -0.00011 -0.00011 2.05120 R15 4.13835 0.00633 0.00000 0.11680 0.11806 4.25640 R16 2.04865 -0.00079 0.00000 0.00004 0.00004 2.04870 R17 2.05085 -0.00161 0.00000 -0.00193 -0.00193 2.04892 R18 4.56774 0.00199 0.00000 -0.12864 -0.12897 4.43877 R19 2.74103 -0.00948 0.00000 -0.01122 -0.01033 2.73070 R20 2.68836 -0.00076 0.00000 0.00536 0.00536 2.69372 A1 2.10024 -0.00034 0.00000 -0.00004 -0.00007 2.10017 A2 2.12995 0.00024 0.00000 -0.00304 -0.00303 2.12692 A3 2.05296 0.00010 0.00000 0.00312 0.00312 2.05608 A4 2.12503 0.00033 0.00000 -0.00015 -0.00019 2.12484 A5 2.12074 -0.00004 0.00000 -0.00311 -0.00308 2.11766 A6 2.03737 -0.00029 0.00000 0.00324 0.00326 2.04063 A7 2.05885 -0.00023 0.00000 -0.00220 -0.00271 2.05614 A8 2.10037 0.00011 0.00000 -0.00168 -0.00158 2.09879 A9 2.12110 0.00011 0.00000 0.00440 0.00470 2.12580 A10 2.04497 0.00067 0.00000 0.00960 0.01014 2.05511 A11 2.13506 0.00000 0.00000 -0.01924 -0.02140 2.11365 A12 2.10051 -0.00070 0.00000 0.00885 0.01029 2.11080 A13 2.12567 0.00012 0.00000 -0.00313 -0.00358 2.12209 A14 2.03769 -0.00011 0.00000 0.00484 0.00502 2.04271 A15 2.11980 0.00000 0.00000 -0.00161 -0.00143 2.11837 A16 2.11109 -0.00055 0.00000 -0.00325 -0.00347 2.10762 A17 2.04867 0.00023 0.00000 0.00435 0.00446 2.05312 A18 2.12342 0.00031 0.00000 -0.00112 -0.00101 2.12241 A19 2.13754 0.00028 0.00000 -0.00319 -0.00524 2.13230 A20 2.19098 -0.00113 0.00000 0.00880 0.01191 2.20288 A21 1.71219 -0.00159 0.00000 -0.09826 -0.10047 1.61172 A22 1.95464 0.00083 0.00000 -0.00587 -0.00750 1.94714 A23 1.77824 0.00117 0.00000 0.01594 0.01825 1.79649 A24 1.21636 0.00255 0.00000 0.13297 0.13198 1.34834 A25 2.12733 -0.00027 0.00000 0.00191 0.00262 2.12996 A26 2.16531 -0.00026 0.00000 0.00117 0.00370 2.16900 A27 1.68282 -0.00166 0.00000 -0.10381 -0.11050 1.57232 A28 1.95772 0.00054 0.00000 -0.00874 -0.01151 1.94621 A29 1.77711 0.00120 0.00000 0.03034 0.03460 1.81172 A30 1.48828 0.00065 0.00000 0.10748 0.10775 1.59603 A31 2.14708 -0.00080 0.00000 -0.04629 -0.05272 2.09436 A32 1.63897 0.00220 0.00000 0.00458 -0.00327 1.63570 A33 1.83317 -0.00053 0.00000 0.01979 0.02253 1.85570 A34 2.28873 0.00037 0.00000 -0.02573 -0.02389 2.26484 D1 0.02502 -0.00002 0.00000 -0.00781 -0.00732 0.01770 D2 -3.12590 0.00005 0.00000 -0.00919 -0.00872 -3.13463 D3 -3.12676 0.00001 0.00000 -0.00346 -0.00334 -3.13010 D4 0.00550 0.00008 0.00000 -0.00484 -0.00474 0.00076 D5 -0.00852 0.00003 0.00000 0.01238 0.01234 0.00381 D6 3.12800 0.00001 0.00000 0.00897 0.00854 3.13654 D7 -3.14037 0.00000 0.00000 0.00824 0.00855 -3.13182 D8 -0.00384 -0.00001 0.00000 0.00483 0.00475 0.00091 D9 -0.01283 0.00006 0.00000 -0.01862 -0.01899 -0.03183 D10 -3.07438 0.00032 0.00000 -0.02609 -0.02517 -3.09955 D11 3.13767 -0.00001 0.00000 -0.01727 -0.01762 3.12005 D12 0.07612 0.00025 0.00000 -0.02474 -0.02380 0.05232 D13 -0.01458 -0.00010 0.00000 0.03926 0.03930 0.02472 D14 -3.07818 0.00040 0.00000 0.05031 0.05186 -3.02632 D15 3.04597 -0.00036 0.00000 0.04653 0.04527 3.09123 D16 -0.01763 0.00014 0.00000 0.05757 0.05783 0.04020 D17 0.14876 -0.00137 0.00000 -0.00493 -0.00454 0.14422 D18 -2.98430 0.00116 0.00000 0.03587 0.03535 -2.94895 D19 2.06346 -0.00097 0.00000 -0.05774 -0.05385 2.00962 D20 -2.90988 -0.00108 0.00000 -0.01235 -0.01061 -2.92049 D21 0.24024 0.00145 0.00000 0.02845 0.02928 0.26952 D22 -0.99518 -0.00068 0.00000 -0.06516 -0.05992 -1.05510 D23 0.03112 0.00012 0.00000 -0.03636 -0.03590 -0.00478 D24 -3.11857 0.00014 0.00000 -0.02140 -0.02091 -3.13947 D25 3.09635 -0.00034 0.00000 -0.04850 -0.04993 3.04641 D26 -0.05334 -0.00032 0.00000 -0.03355 -0.03494 -0.08828 D27 3.05160 0.00007 0.00000 0.05863 0.05589 3.10749 D28 -0.38403 0.00020 0.00000 0.03246 0.03204 -0.35199 D29 1.16269 -0.00016 0.00000 0.09280 0.08769 1.25038 D30 -0.00958 0.00053 0.00000 0.07005 0.06892 0.05935 D31 2.83797 0.00066 0.00000 0.04387 0.04508 2.88305 D32 -1.89849 0.00030 0.00000 0.10422 0.10072 -1.79777 D33 -0.02033 -0.00006 0.00000 0.01089 0.01025 -0.01007 D34 3.12656 -0.00004 0.00000 0.01443 0.01418 3.14074 D35 3.12974 -0.00009 0.00000 -0.00479 -0.00542 3.12432 D36 -0.00656 -0.00007 0.00000 -0.00125 -0.00148 -0.00805 D37 0.67920 -0.00008 0.00000 -0.10969 -0.10855 0.57065 D38 2.87382 0.00003 0.00000 -0.14345 -0.14259 2.73123 D39 -1.50209 0.00079 0.00000 -0.14237 -0.13782 -1.63990 D40 -1.09005 -0.00128 0.00000 -0.19719 -0.19581 -1.28586 D41 1.25763 -0.00009 0.00000 -0.21624 -0.21540 1.04223 D42 3.01991 -0.00078 0.00000 -0.17332 -0.17172 2.84820 D43 -0.91559 0.00041 0.00000 -0.19237 -0.19130 -1.10689 D44 1.07062 -0.00145 0.00000 -0.18489 -0.18721 0.88341 D45 -2.86488 -0.00026 0.00000 -0.20394 -0.20680 -3.07168 D46 0.23396 0.00041 0.00000 0.17729 0.17579 0.40975 D47 -1.75361 -0.00119 0.00000 0.15683 0.15856 -1.59505 Item Value Threshold Converged? Maximum Force 0.009477 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 1.006820 0.001800 NO RMS Displacement 0.140163 0.001200 NO Predicted change in Energy=-1.963420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.757583 0.457384 -0.742346 2 6 0 1.814303 1.309465 -0.276966 3 6 0 0.638140 0.832590 0.452281 4 6 0 0.485937 -0.611504 0.632641 5 6 0 1.536342 -1.479119 0.099121 6 6 0 2.613702 -0.973739 -0.546017 7 1 0 -0.313237 2.753713 0.561912 8 1 0 3.637848 0.810562 -1.275444 9 1 0 1.902664 2.386851 -0.420950 10 6 0 -0.317728 1.712774 0.864813 11 6 0 -0.645204 -1.137037 1.181752 12 1 0 1.410280 -2.552697 0.238098 13 1 0 3.396771 -1.619746 -0.942897 14 1 0 -0.786995 -2.205979 1.293912 15 1 0 -1.344696 -0.577012 1.792212 16 1 0 -1.133872 1.499601 1.547940 17 8 0 -1.871880 0.801213 -0.486828 18 16 0 -1.840382 -0.615081 -0.771816 19 8 0 -1.199056 -1.317467 -1.833552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353661 0.000000 3 C 2.461696 1.463752 0.000000 4 C 2.862426 2.506404 1.463251 0.000000 5 C 2.439168 2.827526 2.505092 1.463130 0.000000 6 C 1.451675 2.434018 2.856967 2.459233 1.353631 7 H 4.050204 2.704810 2.146591 3.459533 4.642412 8 H 1.088023 2.138032 3.461757 3.949380 3.398293 9 H 2.134719 1.090551 2.185699 3.479555 3.917958 10 C 3.690054 2.451912 1.363301 2.470233 3.769886 11 C 4.221764 3.763297 2.461408 1.362787 2.459319 12 H 3.440507 3.917247 3.478828 2.185933 1.089851 13 H 2.182487 3.395282 3.945949 3.460032 2.137001 14 H 4.878922 4.646800 3.460094 2.144757 2.711778 15 H 4.931800 4.221323 2.777415 2.167259 3.461320 16 H 4.634117 3.472487 2.187556 2.813951 4.254632 17 O 4.649240 3.726970 2.680133 2.967875 4.142369 18 S 4.721475 4.159985 3.120454 2.717402 3.592680 19 O 4.471669 4.289995 3.636353 3.069152 3.353171 6 7 8 9 10 6 C 0.000000 7 H 4.867071 0.000000 8 H 2.182812 4.771037 0.000000 9 H 3.437264 2.451698 2.495138 0.000000 10 C 4.219131 1.084124 4.587076 2.652868 0.000000 11 C 3.692197 3.953775 5.308058 4.634444 2.886020 12 H 2.134519 5.588681 4.308640 5.007587 4.644677 13 H 1.089971 5.929229 2.464772 4.307854 5.307636 14 H 4.058138 5.035754 5.939725 5.591879 3.970008 15 H 4.614501 3.697469 6.013453 4.922186 2.675416 16 H 4.954429 1.794015 5.587090 3.726163 1.085447 17 O 4.824354 2.709517 5.565887 4.094603 2.252391 18 S 4.474202 3.931892 5.683054 4.810936 3.227373 19 O 4.038938 4.805979 5.313721 5.033695 4.152141 11 12 13 14 15 11 C 0.000000 12 H 2.668256 0.000000 13 H 4.591808 2.492247 0.000000 14 H 1.084123 2.462310 4.780258 0.000000 15 H 1.084241 3.729409 5.572218 1.792448 0.000000 16 H 2.706427 4.960798 6.038320 3.730440 2.101532 17 O 2.836495 4.748347 5.816160 3.659401 2.715042 18 S 2.348896 3.916769 5.335390 2.812083 2.611780 19 O 3.071052 3.553331 4.691083 3.277236 3.703465 16 17 18 19 16 H 0.000000 17 O 2.274353 0.000000 18 S 3.217499 1.445026 0.000000 19 O 4.401659 2.599069 1.425457 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.699163 0.087972 0.766579 2 6 0 -1.878062 1.146476 0.572263 3 6 0 -0.705351 1.061605 -0.299582 4 6 0 -0.416999 -0.225800 -0.932468 5 6 0 -1.338758 -1.332706 -0.675820 6 6 0 -2.421368 -1.183183 0.122876 7 1 0 0.035610 3.017781 0.182297 8 1 0 -3.577229 0.151942 1.405878 9 1 0 -2.067610 2.106951 1.052744 10 6 0 0.128555 2.131559 -0.435194 11 6 0 0.726872 -0.418064 -1.647857 12 1 0 -1.111866 -2.286766 -1.151283 13 1 0 -3.108666 -2.007358 0.313646 14 1 0 0.970523 -1.374302 -2.096817 15 1 0 1.327117 0.382051 -2.066306 16 1 0 0.919543 2.238995 -1.170716 17 8 0 1.846720 1.030723 0.518397 18 16 0 1.977906 -0.397241 0.340055 19 8 0 1.477246 -1.465797 1.139715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5937045 0.8586153 0.7281492 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 342.5158344924 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998769 -0.039762 0.020186 0.021710 Ang= -5.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.439815563345E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001812744 0.001805369 0.001071559 2 6 0.002092263 -0.001435298 -0.001776514 3 6 -0.001722568 0.008977206 0.003941483 4 6 0.004193087 -0.000775899 0.003863886 5 6 0.001883970 0.000129574 -0.001176366 6 6 -0.001948880 -0.000581959 0.000657881 7 1 0.001327319 -0.000033287 0.000579389 8 1 -0.000069169 -0.000080198 0.000053787 9 1 -0.000156662 -0.000206238 -0.000046495 10 6 0.003414715 -0.000287921 -0.001938845 11 6 -0.001173881 -0.007495537 0.003925349 12 1 0.000018066 0.000255924 0.000141374 13 1 -0.000001325 0.000079329 0.000123551 14 1 0.000509018 0.000109600 -0.000254466 15 1 0.000408822 0.001091065 -0.001167484 16 1 0.001419563 -0.003142017 -0.002687981 17 8 -0.003041968 -0.002001097 -0.002816307 18 16 -0.004200865 0.004572347 -0.001585858 19 8 -0.001138763 -0.000980962 -0.000907942 ------------------------------------------------------------------- Cartesian Forces: Max 0.008977206 RMS 0.002432546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006387877 RMS 0.001649787 Search for a saddle point. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08651 -0.00024 0.00284 0.00724 0.00891 Eigenvalues --- 0.00953 0.01152 0.01561 0.01750 0.01810 Eigenvalues --- 0.01913 0.02327 0.02375 0.02569 0.02822 Eigenvalues --- 0.02943 0.03036 0.03129 0.04008 0.05313 Eigenvalues --- 0.06224 0.07291 0.08655 0.09657 0.09895 Eigenvalues --- 0.10909 0.11228 0.11339 0.11507 0.13360 Eigenvalues --- 0.15212 0.15530 0.16928 0.23202 0.23877 Eigenvalues --- 0.24613 0.25141 0.26372 0.26448 0.27579 Eigenvalues --- 0.28096 0.30584 0.32187 0.42425 0.46178 Eigenvalues --- 0.49232 0.52854 0.53257 0.59762 0.61045 Eigenvalues --- 0.71856 Eigenvectors required to have negative eigenvalues: R15 R18 A30 D31 A31 1 0.63641 0.45943 -0.19520 0.19325 -0.18929 A24 D28 D18 D21 A21 1 -0.17905 0.17406 -0.15673 -0.12915 0.12753 RFO step: Lambda0=8.716460950D-04 Lambda=-3.51027006D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09865549 RMS(Int)= 0.01753217 Iteration 2 RMS(Cart)= 0.02066295 RMS(Int)= 0.00236852 Iteration 3 RMS(Cart)= 0.00062053 RMS(Int)= 0.00228421 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00228421 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00228421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55805 -0.00263 0.00000 -0.00156 -0.00150 2.55654 R2 2.74327 0.00047 0.00000 -0.00247 -0.00234 2.74093 R3 2.05607 -0.00011 0.00000 -0.00001 -0.00001 2.05606 R4 2.76609 0.00012 0.00000 0.00016 0.00009 2.76618 R5 2.06084 -0.00021 0.00000 -0.00014 -0.00014 2.06070 R6 2.76514 0.00422 0.00000 0.00510 0.00476 2.76990 R7 2.57627 -0.00593 0.00000 -0.00278 -0.00297 2.57329 R8 2.76492 -0.00001 0.00000 0.00160 0.00155 2.76646 R9 2.57529 0.00443 0.00000 0.01061 0.01059 2.58588 R10 2.55799 -0.00179 0.00000 -0.00052 -0.00044 2.55755 R11 2.05952 -0.00024 0.00000 0.00036 0.00036 2.05988 R12 2.05975 -0.00009 0.00000 -0.00009 -0.00009 2.05966 R13 2.04870 -0.00019 0.00000 0.00162 0.00162 2.05031 R14 2.05120 -0.00214 0.00000 -0.00078 -0.00078 2.05042 R15 4.25640 0.00385 0.00000 -0.02608 -0.02557 4.23083 R16 2.04870 -0.00020 0.00000 0.00192 0.00192 2.05062 R17 2.04892 -0.00036 0.00000 -0.00121 -0.00121 2.04771 R18 4.43877 0.00639 0.00000 0.06143 0.06102 4.49979 R19 2.73070 -0.00126 0.00000 -0.00674 -0.00644 2.72427 R20 2.69372 0.00065 0.00000 -0.00480 -0.00480 2.68892 A1 2.10017 0.00067 0.00000 -0.00101 -0.00107 2.09910 A2 2.12692 -0.00028 0.00000 0.00048 0.00051 2.12743 A3 2.05608 -0.00038 0.00000 0.00052 0.00055 2.05663 A4 2.12484 -0.00016 0.00000 0.00089 0.00064 2.12548 A5 2.11766 0.00017 0.00000 -0.00052 -0.00039 2.11727 A6 2.04063 -0.00001 0.00000 -0.00033 -0.00021 2.04042 A7 2.05614 -0.00034 0.00000 0.00292 0.00289 2.05903 A8 2.09879 0.00082 0.00000 -0.00518 -0.00433 2.09446 A9 2.12580 -0.00053 0.00000 0.00232 0.00141 2.12721 A10 2.05511 -0.00076 0.00000 -0.00662 -0.00683 2.04828 A11 2.11365 -0.00017 0.00000 0.02710 0.02650 2.14015 A12 2.11080 0.00087 0.00000 -0.01938 -0.01876 2.09204 A13 2.12209 -0.00027 0.00000 0.00397 0.00376 2.12585 A14 2.04271 0.00004 0.00000 -0.00157 -0.00148 2.04123 A15 2.11837 0.00023 0.00000 -0.00235 -0.00226 2.11610 A16 2.10762 0.00086 0.00000 0.00066 0.00063 2.10825 A17 2.05312 -0.00045 0.00000 -0.00003 -0.00001 2.05311 A18 2.12241 -0.00041 0.00000 -0.00063 -0.00061 2.12180 A19 2.13230 -0.00014 0.00000 -0.00197 -0.00203 2.13028 A20 2.20288 -0.00196 0.00000 0.01174 0.01187 2.21476 A21 1.61172 0.00489 0.00000 0.01912 0.01512 1.62684 A22 1.94714 0.00206 0.00000 -0.00922 -0.00935 1.93779 A23 1.79649 -0.00033 0.00000 -0.01800 -0.01399 1.78250 A24 1.34834 -0.00448 0.00000 -0.01476 -0.01532 1.33302 A25 2.12996 0.00078 0.00000 -0.01275 -0.01215 2.11781 A26 2.16900 -0.00204 0.00000 0.01187 0.01295 2.18196 A27 1.57232 0.00322 0.00000 0.06815 0.06171 1.63404 A28 1.94621 0.00105 0.00000 0.00094 -0.00016 1.94605 A29 1.81172 0.00031 0.00000 -0.03713 -0.03192 1.77980 A30 1.59603 -0.00338 0.00000 -0.03702 -0.03734 1.55869 A31 2.09436 -0.00025 0.00000 0.04439 0.03244 2.12680 A32 1.63570 0.00013 0.00000 0.04801 0.03609 1.67179 A33 1.85570 0.00103 0.00000 -0.02292 -0.02108 1.83461 A34 2.26484 -0.00025 0.00000 0.03597 0.03946 2.30430 D1 0.01770 0.00026 0.00000 -0.00133 -0.00080 0.01690 D2 -3.13463 0.00034 0.00000 0.00342 0.00396 -3.13066 D3 -3.13010 0.00005 0.00000 -0.00298 -0.00284 -3.13294 D4 0.00076 0.00014 0.00000 0.00177 0.00192 0.00268 D5 0.00381 -0.00009 0.00000 -0.01152 -0.01156 -0.00775 D6 3.13654 -0.00011 0.00000 -0.01002 -0.01043 3.12612 D7 -3.13182 0.00010 0.00000 -0.00994 -0.00960 -3.14142 D8 0.00091 0.00009 0.00000 -0.00844 -0.00847 -0.00756 D9 -0.03183 -0.00013 0.00000 0.02933 0.02895 -0.00288 D10 -3.09955 0.00056 0.00000 0.02820 0.02931 -3.07024 D11 3.12005 -0.00021 0.00000 0.02477 0.02439 -3.13875 D12 0.05232 0.00047 0.00000 0.02365 0.02475 0.07707 D13 0.02472 -0.00012 0.00000 -0.04393 -0.04395 -0.01923 D14 -3.02632 0.00064 0.00000 -0.05665 -0.05520 -3.08152 D15 3.09123 -0.00076 0.00000 -0.04312 -0.04457 3.04666 D16 0.04020 0.00001 0.00000 -0.05584 -0.05583 -0.01563 D17 0.14422 -0.00152 0.00000 0.01681 0.01778 0.16201 D18 -2.94895 -0.00034 0.00000 0.00164 0.00110 -2.94785 D19 2.00962 0.00132 0.00000 0.00748 0.01057 2.02019 D20 -2.92049 -0.00081 0.00000 0.01563 0.01811 -2.90238 D21 0.26952 0.00036 0.00000 0.00046 0.00143 0.27095 D22 -1.05510 0.00203 0.00000 0.00630 0.01090 -1.04420 D23 -0.00478 0.00027 0.00000 0.03309 0.03361 0.02884 D24 -3.13947 0.00019 0.00000 0.02566 0.02616 -3.11331 D25 3.04641 -0.00056 0.00000 0.04832 0.04700 3.09342 D26 -0.08828 -0.00063 0.00000 0.04089 0.03955 -0.04873 D27 3.10749 -0.00040 0.00000 -0.03536 -0.03844 3.06905 D28 -0.35199 -0.00109 0.00000 -0.03508 -0.03597 -0.38797 D29 1.25038 -0.00303 0.00000 -0.03314 -0.03799 1.21239 D30 0.05935 0.00048 0.00000 -0.04925 -0.05067 0.00868 D31 2.88305 -0.00021 0.00000 -0.04897 -0.04820 2.83485 D32 -1.79777 -0.00215 0.00000 -0.04703 -0.05022 -1.84799 D33 -0.01007 -0.00016 0.00000 -0.00511 -0.00571 -0.01578 D34 3.14074 -0.00015 0.00000 -0.00668 -0.00689 3.13385 D35 3.12432 -0.00009 0.00000 0.00265 0.00206 3.12639 D36 -0.00805 -0.00007 0.00000 0.00108 0.00088 -0.00717 D37 0.57065 -0.00076 0.00000 0.20904 0.21036 0.78101 D38 2.73123 0.00050 0.00000 0.20914 0.20988 2.94110 D39 -1.63990 0.00197 0.00000 0.20000 0.20020 -1.43971 D40 -1.28586 0.00214 0.00000 0.21834 0.21777 -1.06809 D41 1.04223 0.00231 0.00000 0.27198 0.27063 1.31286 D42 2.84820 0.00033 0.00000 0.21759 0.21827 3.06647 D43 -1.10689 0.00049 0.00000 0.27123 0.27113 -0.83576 D44 0.88341 0.00013 0.00000 0.23167 0.23097 1.11438 D45 -3.07168 0.00030 0.00000 0.28530 0.28383 -2.78785 D46 0.40975 0.00020 0.00000 -0.23938 -0.24305 0.16670 D47 -1.59505 -0.00123 0.00000 -0.26970 -0.26930 -1.86435 Item Value Threshold Converged? Maximum Force 0.006388 0.000450 NO RMS Force 0.001650 0.000300 NO Maximum Displacement 0.829639 0.001800 NO RMS Displacement 0.116263 0.001200 NO Predicted change in Energy=-1.984969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821902 0.485560 -0.682417 2 6 0 1.870408 1.332578 -0.226937 3 6 0 0.663080 0.847180 0.443474 4 6 0 0.503774 -0.600395 0.609706 5 6 0 1.557931 -1.459808 0.068124 6 6 0 2.656701 -0.947743 -0.533684 7 1 0 -0.297737 2.763784 0.500415 8 1 0 3.723690 0.844741 -1.173898 9 1 0 1.972426 2.412487 -0.338844 10 6 0 -0.310065 1.724972 0.813304 11 6 0 -0.616891 -1.160867 1.159678 12 1 0 1.419627 -2.536107 0.171296 13 1 0 3.442661 -1.590961 -0.929252 14 1 0 -0.741824 -2.237510 1.212244 15 1 0 -1.311027 -0.648042 1.814950 16 1 0 -1.160870 1.521815 1.455301 17 8 0 -1.819616 0.832344 -0.578444 18 16 0 -1.995568 -0.593572 -0.697057 19 8 0 -1.638083 -1.515685 -1.720091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352864 0.000000 3 C 2.461486 1.463798 0.000000 4 C 2.867507 2.510786 1.465771 0.000000 5 C 2.438317 2.825265 2.502766 1.463950 0.000000 6 C 1.450438 2.431505 2.855015 2.462334 1.353396 7 H 4.039993 2.697822 2.144710 3.460067 4.633477 8 H 1.088020 2.137609 3.461681 3.954431 3.397658 9 H 2.133706 1.090474 2.185542 3.483410 3.915622 10 C 3.685450 2.447558 1.361729 2.472067 3.766633 11 C 4.234304 3.785053 2.486669 1.368388 2.451674 12 H 3.438847 3.915165 3.477509 2.185857 1.090042 13 H 2.181332 3.392979 3.943980 3.462178 2.136392 14 H 4.868777 4.651938 3.475639 2.143527 2.683785 15 H 4.960140 4.267750 2.830853 2.179079 3.455616 16 H 4.637471 3.471942 2.192196 2.826631 4.266874 17 O 4.655616 3.740330 2.684831 2.977009 4.132776 18 S 4.936878 4.344749 3.231871 2.820352 3.736740 19 O 4.997320 4.759372 3.944552 3.294428 3.662695 6 7 8 9 10 6 C 0.000000 7 H 4.855255 0.000000 8 H 2.182050 4.760034 0.000000 9 H 3.434726 2.445691 2.494408 0.000000 10 C 4.214201 1.084979 4.582026 2.647619 0.000000 11 C 3.691788 3.992414 5.320591 4.660363 2.922701 12 H 2.133131 5.580904 4.306784 5.005438 4.643361 13 H 1.089925 5.915938 2.464036 4.305551 5.302346 14 H 4.032584 5.071178 5.927458 5.603168 4.005850 15 H 4.620473 3.794115 6.042350 4.978627 2.763406 16 H 4.962724 1.788656 5.588385 3.718843 1.085035 17 O 4.817481 2.685240 5.575210 4.115075 2.238860 18 S 4.668590 3.948216 5.916590 4.990960 3.240025 19 O 4.491690 5.004101 5.883753 5.511275 4.322451 11 12 13 14 15 11 C 0.000000 12 H 2.648696 0.000000 13 H 4.585692 2.489412 0.000000 14 H 1.085141 2.417561 4.744886 0.000000 15 H 1.083603 3.704437 5.569317 1.792667 0.000000 16 H 2.753196 4.977385 6.047145 3.790408 2.204580 17 O 2.905255 4.732997 5.804053 3.713786 2.859815 18 S 2.381185 4.023808 5.533809 2.814221 2.604178 19 O 3.076004 3.737404 5.142475 3.150063 3.654625 16 17 18 19 16 H 0.000000 17 O 2.246205 0.000000 18 S 3.131171 1.441619 0.000000 19 O 4.420096 2.617165 1.422915 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806714 0.021262 0.760674 2 6 0 -2.032924 1.100434 0.502068 3 6 0 -0.828318 1.005192 -0.324102 4 6 0 -0.471471 -0.307205 -0.870690 5 6 0 -1.337296 -1.436788 -0.527849 6 6 0 -2.444686 -1.280960 0.234440 7 1 0 -0.169654 3.005567 0.081420 8 1 0 -3.706756 0.091515 1.367944 9 1 0 -2.283580 2.085319 0.897427 10 6 0 -0.030482 2.095712 -0.493015 11 6 0 0.669040 -0.518642 -1.596647 12 1 0 -1.050677 -2.414452 -0.915422 13 1 0 -3.090563 -2.123427 0.481482 14 1 0 0.946824 -1.511580 -1.934940 15 1 0 1.221700 0.249745 -2.124229 16 1 0 0.783505 2.203757 -1.202277 17 8 0 1.706875 1.142622 0.548956 18 16 0 2.101062 -0.218105 0.281926 19 8 0 1.971790 -1.413972 1.042108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6335474 0.7994730 0.6735890 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5942912439 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999147 0.021454 -0.014695 -0.032064 Ang= 4.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554620677059E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001324970 0.002146078 0.000511865 2 6 0.001562383 -0.001275742 -0.002163901 3 6 -0.003709292 0.004916994 0.005109555 4 6 -0.002911128 -0.003174215 0.005244698 5 6 0.001846725 0.000104171 -0.002295779 6 6 -0.001939768 -0.001589232 0.000677786 7 1 0.001806506 0.000032293 0.001112667 8 1 0.000045573 -0.000046380 0.000142858 9 1 -0.000146094 -0.000100651 0.000060157 10 6 0.001788101 0.000726360 -0.002176993 11 6 0.003397807 -0.001449495 0.000676295 12 1 0.000032983 0.000085368 0.000182738 13 1 0.000090359 0.000026963 0.000181137 14 1 0.000585051 0.000541193 0.000290323 15 1 0.001552885 0.001839100 -0.002285086 16 1 0.002305165 -0.003731041 -0.002106951 17 8 -0.004239653 -0.003543272 -0.001827900 18 16 -0.000656891 0.003973190 -0.001675681 19 8 -0.000085742 0.000518318 0.000342211 ------------------------------------------------------------------- Cartesian Forces: Max 0.005244698 RMS 0.002122666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005609025 RMS 0.001283733 Search for a saddle point. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08093 0.00036 0.00441 0.00733 0.00909 Eigenvalues --- 0.00971 0.01153 0.01520 0.01719 0.01811 Eigenvalues --- 0.01916 0.02294 0.02348 0.02569 0.02823 Eigenvalues --- 0.03031 0.03067 0.03128 0.04428 0.05467 Eigenvalues --- 0.06091 0.07402 0.08647 0.09725 0.09928 Eigenvalues --- 0.10909 0.11226 0.11342 0.11436 0.13494 Eigenvalues --- 0.15213 0.15534 0.16949 0.23184 0.23886 Eigenvalues --- 0.24624 0.25160 0.26373 0.26448 0.27578 Eigenvalues --- 0.28096 0.30678 0.32072 0.42497 0.46305 Eigenvalues --- 0.49235 0.52830 0.53259 0.59828 0.61189 Eigenvalues --- 0.71946 Eigenvectors required to have negative eigenvalues: R15 R18 D31 D28 A31 1 0.68350 0.41038 0.21794 0.20107 -0.19706 D18 D21 A30 D17 R19 1 -0.17220 -0.15139 -0.14701 -0.12404 -0.12023 RFO step: Lambda0=6.346062706D-04 Lambda=-1.31929924D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04836159 RMS(Int)= 0.00219259 Iteration 2 RMS(Cart)= 0.00221644 RMS(Int)= 0.00069365 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00069364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55654 -0.00186 0.00000 0.00048 0.00057 2.55711 R2 2.74093 0.00110 0.00000 -0.00223 -0.00210 2.73883 R3 2.05606 -0.00004 0.00000 -0.00008 -0.00008 2.05597 R4 2.76618 0.00052 0.00000 -0.00123 -0.00127 2.76491 R5 2.06070 -0.00012 0.00000 -0.00018 -0.00018 2.06052 R6 2.76990 0.00132 0.00000 0.00208 0.00203 2.77194 R7 2.57329 -0.00561 0.00000 -0.00050 -0.00018 2.57311 R8 2.76646 0.00076 0.00000 -0.00222 -0.00230 2.76416 R9 2.58588 -0.00480 0.00000 0.00332 0.00309 2.58897 R10 2.55755 -0.00193 0.00000 0.00091 0.00096 2.55851 R11 2.05988 -0.00007 0.00000 -0.00059 -0.00059 2.05929 R12 2.05966 -0.00002 0.00000 -0.00007 -0.00007 2.05959 R13 2.05031 -0.00027 0.00000 -0.00257 -0.00257 2.04774 R14 2.05042 -0.00236 0.00000 -0.00268 -0.00268 2.04774 R15 4.23083 0.00272 0.00000 -0.07752 -0.07783 4.15300 R16 2.05062 -0.00059 0.00000 -0.00361 -0.00361 2.04700 R17 2.04771 -0.00151 0.00000 -0.00097 -0.00097 2.04674 R18 4.49979 0.00308 0.00000 -0.00243 -0.00209 4.49769 R19 2.72427 -0.00348 0.00000 -0.00170 -0.00194 2.72232 R20 2.68892 -0.00060 0.00000 -0.00155 -0.00155 2.68737 A1 2.09910 0.00033 0.00000 0.00010 0.00015 2.09925 A2 2.12743 -0.00012 0.00000 -0.00027 -0.00029 2.12714 A3 2.05663 -0.00021 0.00000 0.00016 0.00013 2.05676 A4 2.12548 0.00005 0.00000 0.00106 0.00093 2.12641 A5 2.11727 0.00012 0.00000 -0.00044 -0.00038 2.11689 A6 2.04042 -0.00018 0.00000 -0.00064 -0.00057 2.03985 A7 2.05903 -0.00043 0.00000 -0.00198 -0.00208 2.05695 A8 2.09446 0.00051 0.00000 -0.00444 -0.00388 2.09058 A9 2.12721 -0.00010 0.00000 0.00582 0.00531 2.13252 A10 2.04828 -0.00011 0.00000 0.00130 0.00151 2.04979 A11 2.14015 -0.00062 0.00000 -0.00169 -0.00276 2.13739 A12 2.09204 0.00070 0.00000 -0.00045 0.00032 2.09235 A13 2.12585 -0.00015 0.00000 -0.00026 -0.00047 2.12539 A14 2.04123 0.00001 0.00000 0.00019 0.00029 2.04152 A15 2.11610 0.00015 0.00000 0.00007 0.00016 2.11627 A16 2.10825 0.00031 0.00000 -0.00010 -0.00010 2.10815 A17 2.05311 -0.00017 0.00000 0.00034 0.00034 2.05344 A18 2.12180 -0.00014 0.00000 -0.00022 -0.00023 2.12157 A19 2.13028 0.00045 0.00000 0.01460 0.01360 2.14388 A20 2.21476 -0.00301 0.00000 -0.02771 -0.02733 2.18743 A21 1.62684 0.00259 0.00000 0.07429 0.07262 1.69946 A22 1.93779 0.00253 0.00000 0.01191 0.01153 1.94931 A23 1.78250 -0.00005 0.00000 0.00322 0.00337 1.78587 A24 1.33302 -0.00225 0.00000 -0.05186 -0.05081 1.28221 A25 2.11781 -0.00014 0.00000 0.00580 0.00586 2.12366 A26 2.18196 -0.00128 0.00000 -0.01979 -0.02017 2.16178 A27 1.63404 0.00160 0.00000 0.02554 0.02423 1.65827 A28 1.94605 0.00133 0.00000 0.00540 0.00529 1.95134 A29 1.77980 0.00024 0.00000 0.01616 0.01663 1.79643 A30 1.55869 -0.00179 0.00000 -0.01588 -0.01536 1.54332 A31 2.12680 -0.00169 0.00000 -0.00694 -0.01103 2.11577 A32 1.67179 0.00047 0.00000 0.00242 -0.00002 1.67177 A33 1.83461 -0.00001 0.00000 0.01659 0.01758 1.85219 A34 2.30430 0.00036 0.00000 0.00628 0.00635 2.31065 D1 0.01690 0.00018 0.00000 0.00848 0.00859 0.02549 D2 -3.13066 0.00019 0.00000 0.00490 0.00493 -3.12574 D3 -3.13294 0.00013 0.00000 0.00709 0.00717 -3.12577 D4 0.00268 0.00014 0.00000 0.00351 0.00350 0.00618 D5 -0.00775 -0.00009 0.00000 0.00402 0.00409 -0.00366 D6 3.12612 0.00001 0.00000 0.00591 0.00587 3.13199 D7 -3.14142 -0.00004 0.00000 0.00536 0.00546 -3.13596 D8 -0.00756 0.00006 0.00000 0.00726 0.00724 -0.00032 D9 -0.00288 -0.00004 0.00000 -0.01986 -0.02006 -0.02294 D10 -3.07024 0.00038 0.00000 -0.01123 -0.01118 -3.08142 D11 -3.13875 -0.00005 0.00000 -0.01644 -0.01655 3.12789 D12 0.07707 0.00037 0.00000 -0.00780 -0.00767 0.06941 D13 -0.01923 -0.00017 0.00000 0.01867 0.01882 -0.00040 D14 -3.08152 0.00024 0.00000 0.03101 0.03147 -3.05005 D15 3.04666 -0.00058 0.00000 0.00939 0.00929 3.05595 D16 -0.01563 -0.00017 0.00000 0.02174 0.02194 0.00631 D17 0.16201 -0.00189 0.00000 -0.02676 -0.02675 0.13526 D18 -2.94785 -0.00057 0.00000 0.02555 0.02495 -2.92290 D19 2.02019 -0.00012 0.00000 0.03041 0.03237 2.05255 D20 -2.90238 -0.00144 0.00000 -0.01742 -0.01712 -2.91950 D21 0.27095 -0.00012 0.00000 0.03489 0.03458 0.30553 D22 -1.04420 0.00033 0.00000 0.03975 0.04199 -1.00221 D23 0.02884 0.00026 0.00000 -0.00722 -0.00725 0.02159 D24 -3.11331 0.00007 0.00000 -0.01225 -0.01219 -3.12550 D25 3.09342 -0.00020 0.00000 -0.01927 -0.01970 3.07372 D26 -0.04873 -0.00039 0.00000 -0.02430 -0.02464 -0.07337 D27 3.06905 0.00021 0.00000 -0.01985 -0.02022 3.04883 D28 -0.38797 0.00008 0.00000 -0.05414 -0.05407 -0.44204 D29 1.21239 -0.00109 0.00000 -0.05729 -0.05799 1.15440 D30 0.00868 0.00067 0.00000 -0.00729 -0.00732 0.00135 D31 2.83485 0.00054 0.00000 -0.04158 -0.04117 2.79367 D32 -1.84799 -0.00063 0.00000 -0.04472 -0.04509 -1.89308 D33 -0.01578 -0.00014 0.00000 -0.00440 -0.00450 -0.02029 D34 3.13385 -0.00025 0.00000 -0.00637 -0.00636 3.12749 D35 3.12639 0.00006 0.00000 0.00084 0.00065 3.12704 D36 -0.00717 -0.00005 0.00000 -0.00113 -0.00120 -0.00837 D37 0.78101 -0.00114 0.00000 -0.15445 -0.15502 0.62599 D38 2.94110 0.00008 0.00000 -0.11653 -0.11586 2.82524 D39 -1.43971 0.00239 0.00000 -0.11221 -0.11143 -1.55114 D40 -1.06809 -0.00034 0.00000 -0.06688 -0.06594 -1.13403 D41 1.31286 0.00029 0.00000 -0.05148 -0.05093 1.26193 D42 3.06647 -0.00072 0.00000 -0.08391 -0.08369 2.98278 D43 -0.83576 -0.00008 0.00000 -0.06851 -0.06868 -0.90444 D44 1.11438 -0.00170 0.00000 -0.08706 -0.08671 1.02768 D45 -2.78785 -0.00107 0.00000 -0.07166 -0.07169 -2.85954 D46 0.16670 0.00043 0.00000 0.12670 0.12673 0.29342 D47 -1.86435 -0.00026 0.00000 0.09644 0.09722 -1.76713 Item Value Threshold Converged? Maximum Force 0.005609 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 0.228143 0.001800 NO RMS Displacement 0.048482 0.001200 NO Predicted change in Energy=-4.228128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830093 0.477962 -0.683535 2 6 0 1.862491 1.320706 -0.253899 3 6 0 0.661768 0.834508 0.426257 4 6 0 0.516164 -0.613700 0.608290 5 6 0 1.585817 -1.468704 0.094092 6 6 0 2.684643 -0.953039 -0.505680 7 1 0 -0.314022 2.751301 0.472073 8 1 0 3.729946 0.839900 -1.176439 9 1 0 1.948110 2.398866 -0.392338 10 6 0 -0.318136 1.711898 0.778422 11 6 0 -0.614822 -1.178452 1.136394 12 1 0 1.462432 -2.544115 0.219693 13 1 0 3.485572 -1.592787 -0.875936 14 1 0 -0.743682 -2.252787 1.187230 15 1 0 -1.294090 -0.659879 1.801796 16 1 0 -1.144490 1.494065 1.444688 17 8 0 -1.917859 0.862426 -0.466184 18 16 0 -2.023876 -0.558440 -0.678798 19 8 0 -1.655542 -1.394957 -1.768259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353167 0.000000 3 C 2.461788 1.463126 0.000000 4 C 2.866148 2.509560 1.466847 0.000000 5 C 2.437711 2.824616 2.503794 1.462733 0.000000 6 C 1.449328 2.430894 2.855846 2.461378 1.353904 7 H 4.048328 2.703857 2.151363 3.468572 4.643350 8 H 1.087975 2.137673 3.461558 3.953050 3.397233 9 H 2.133674 1.090379 2.184489 3.482424 3.914840 10 C 3.683919 2.444146 1.361633 2.476571 3.769558 11 C 4.233590 3.783621 2.487164 1.370025 2.452233 12 H 3.437916 3.914228 3.478337 2.184705 1.089729 13 H 2.180521 3.392604 3.944786 3.461057 2.136684 14 H 4.871203 4.651757 3.476457 2.146856 2.690038 15 H 4.947771 4.255890 2.819695 2.168781 3.444461 16 H 4.621592 3.457917 2.175956 2.810695 4.249316 17 O 4.768449 3.813939 2.729781 3.042682 4.245447 18 S 4.963382 4.337692 3.220890 2.848061 3.802081 19 O 4.980499 4.695175 3.893114 3.312801 3.739010 6 7 8 9 10 6 C 0.000000 7 H 4.865196 0.000000 8 H 2.181102 4.767046 0.000000 9 H 3.433744 2.447174 2.494019 0.000000 10 C 4.215150 1.083617 4.579174 2.641681 0.000000 11 C 3.692382 3.996844 5.319770 4.658632 2.927506 12 H 2.133422 5.591146 4.306085 5.004351 4.647176 13 H 1.089887 5.926647 2.463328 4.304759 5.303398 14 H 4.038404 5.073160 5.930008 5.601666 4.008358 15 H 4.608764 3.790099 6.029939 4.968099 2.761359 16 H 4.945151 1.793405 5.573004 3.709112 1.083616 17 O 4.947777 2.649617 5.692335 4.160748 2.197671 18 S 4.728195 3.899037 5.942177 4.960281 3.191781 19 O 4.541652 4.900022 5.860744 5.410412 4.234003 11 12 13 14 15 11 C 0.000000 12 H 2.649596 0.000000 13 H 4.586324 2.489683 0.000000 14 H 1.083228 2.426508 4.751720 0.000000 15 H 1.083090 3.694836 5.557493 1.793877 0.000000 16 H 2.741887 4.960197 6.029214 3.777013 2.188465 17 O 2.903678 4.847816 5.949204 3.717125 2.801827 18 S 2.380077 4.111512 5.609166 2.826971 2.587706 19 O 3.093053 3.872244 5.221726 3.209715 3.662824 16 17 18 19 16 H 0.000000 17 O 2.156038 0.000000 18 S 3.081442 1.440591 0.000000 19 O 4.350937 2.619158 1.422096 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.818039 0.117716 0.766473 2 6 0 -1.986774 1.153665 0.507884 3 6 0 -0.795629 0.997459 -0.327287 4 6 0 -0.503835 -0.336836 -0.862221 5 6 0 -1.428282 -1.417432 -0.519734 6 6 0 -2.527993 -1.200999 0.239771 7 1 0 -0.046393 2.979235 0.046302 8 1 0 -3.711746 0.236392 1.375483 9 1 0 -2.181214 2.149225 0.907858 10 6 0 0.049960 2.050145 -0.503001 11 6 0 0.638772 -0.613337 -1.565759 12 1 0 -1.195738 -2.408567 -0.908430 13 1 0 -3.221391 -2.006211 0.482024 14 1 0 0.882414 -1.620313 -1.882021 15 1 0 1.202290 0.129038 -2.117495 16 1 0 0.841330 2.101756 -1.241441 17 8 0 1.826116 1.142083 0.419199 18 16 0 2.106223 -0.263656 0.275185 19 8 0 1.919108 -1.372624 1.145550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6535445 0.7859957 0.6677356 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2723083273 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 0.016564 -0.002006 0.015073 Ang= 2.58 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) = -0.563103517220E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001245925 0.002306594 0.000194375 2 6 0.001752188 -0.001345771 -0.001877574 3 6 -0.001707963 0.002563345 0.002046056 4 6 -0.004232618 -0.001584676 0.003079630 5 6 0.002092991 0.000305637 -0.002333024 6 6 -0.001865691 -0.001908968 0.000944497 7 1 0.001358783 -0.000300030 -0.000126183 8 1 0.000039505 -0.000003566 0.000075117 9 1 -0.000012580 -0.000002261 0.000106806 10 6 0.001613340 0.000088125 0.002165880 11 6 0.004374150 0.000803786 0.001297307 12 1 -0.000017754 0.000012125 0.000094555 13 1 0.000056193 -0.000012607 0.000070902 14 1 0.000609952 0.000155024 -0.000064194 15 1 -0.000011993 0.001452664 -0.002091291 16 1 0.000364330 -0.002027384 -0.000381411 17 8 -0.001730203 -0.001896113 -0.003053602 18 16 -0.001733024 0.000819109 -0.000420064 19 8 0.000296317 0.000574968 0.000272219 ------------------------------------------------------------------- Cartesian Forces: Max 0.004374150 RMS 0.001562261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004642094 RMS 0.000860966 Search for a saddle point. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05989 0.00056 0.00594 0.00748 0.00931 Eigenvalues --- 0.01105 0.01237 0.01478 0.01740 0.01819 Eigenvalues --- 0.01911 0.02334 0.02448 0.02573 0.02824 Eigenvalues --- 0.02957 0.03076 0.03282 0.04486 0.05620 Eigenvalues --- 0.06238 0.07546 0.08801 0.09817 0.10120 Eigenvalues --- 0.10909 0.11236 0.11349 0.11511 0.13550 Eigenvalues --- 0.15217 0.15556 0.16928 0.23296 0.23943 Eigenvalues --- 0.24671 0.25175 0.26373 0.26450 0.27578 Eigenvalues --- 0.28096 0.31049 0.32446 0.42640 0.46411 Eigenvalues --- 0.49239 0.52874 0.53262 0.60108 0.61365 Eigenvalues --- 0.72476 Eigenvectors required to have negative eigenvalues: R15 R18 A31 D17 D31 1 0.69560 0.38729 -0.24433 -0.17376 0.15905 D18 D20 A32 A24 D28 1 -0.15649 -0.14323 0.13891 -0.13268 0.12724 RFO step: Lambda0=3.560353182D-04 Lambda=-6.22119435D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05313776 RMS(Int)= 0.00183000 Iteration 2 RMS(Cart)= 0.00191449 RMS(Int)= 0.00073898 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00073897 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55711 -0.00179 0.00000 -0.00106 -0.00095 2.55617 R2 2.73883 0.00122 0.00000 0.00100 0.00124 2.74007 R3 2.05597 0.00000 0.00000 -0.00030 -0.00030 2.05567 R4 2.76491 0.00086 0.00000 -0.00059 -0.00070 2.76421 R5 2.06052 -0.00002 0.00000 0.00057 0.00057 2.06108 R6 2.77194 -0.00033 0.00000 -0.00160 -0.00230 2.76964 R7 2.57311 -0.00296 0.00000 0.00254 0.00230 2.57541 R8 2.76416 0.00102 0.00000 0.00313 0.00303 2.76719 R9 2.58897 -0.00464 0.00000 -0.00853 -0.00880 2.58017 R10 2.55851 -0.00201 0.00000 -0.00218 -0.00206 2.55645 R11 2.05929 0.00000 0.00000 -0.00017 -0.00017 2.05912 R12 2.05959 0.00002 0.00000 0.00042 0.00042 2.06001 R13 2.04774 -0.00025 0.00000 0.00182 0.00182 2.04956 R14 2.04774 -0.00010 0.00000 -0.00084 -0.00084 2.04690 R15 4.15300 0.00272 0.00000 -0.00569 -0.00549 4.14750 R16 2.04700 -0.00023 0.00000 -0.00393 -0.00393 2.04308 R17 2.04674 -0.00058 0.00000 0.00211 0.00211 2.04885 R18 4.49769 0.00154 0.00000 0.04125 0.04138 4.53907 R19 2.72232 -0.00158 0.00000 0.01158 0.01203 2.73435 R20 2.68737 -0.00047 0.00000 0.00294 0.00294 2.69031 A1 2.09925 0.00006 0.00000 -0.00081 -0.00091 2.09834 A2 2.12714 -0.00002 0.00000 0.00038 0.00042 2.12756 A3 2.05676 -0.00004 0.00000 0.00047 0.00051 2.05728 A4 2.12641 0.00010 0.00000 0.00062 0.00017 2.12658 A5 2.11689 0.00001 0.00000 -0.00130 -0.00110 2.11580 A6 2.03985 -0.00011 0.00000 0.00061 0.00082 2.04066 A7 2.05695 -0.00018 0.00000 0.00088 0.00065 2.05760 A8 2.09058 0.00078 0.00000 -0.00466 -0.00368 2.08690 A9 2.13252 -0.00061 0.00000 0.00426 0.00350 2.13602 A10 2.04979 -0.00018 0.00000 -0.00178 -0.00204 2.04774 A11 2.13739 -0.00007 0.00000 -0.00372 -0.00453 2.13286 A12 2.09235 0.00024 0.00000 0.00386 0.00476 2.09711 A13 2.12539 0.00008 0.00000 0.00118 0.00075 2.12614 A14 2.04152 -0.00010 0.00000 -0.00276 -0.00256 2.03896 A15 2.11627 0.00002 0.00000 0.00161 0.00181 2.11808 A16 2.10815 0.00012 0.00000 -0.00007 -0.00016 2.10800 A17 2.05344 -0.00005 0.00000 -0.00069 -0.00065 2.05279 A18 2.12157 -0.00006 0.00000 0.00075 0.00079 2.12236 A19 2.14388 -0.00086 0.00000 -0.03008 -0.03103 2.11284 A20 2.18743 -0.00077 0.00000 0.01325 0.01329 2.20072 A21 1.69946 0.00046 0.00000 -0.03346 -0.03456 1.66490 A22 1.94931 0.00163 0.00000 0.01839 0.01905 1.96836 A23 1.78587 -0.00012 0.00000 -0.04426 -0.04605 1.73982 A24 1.28221 -0.00015 0.00000 0.07246 0.07258 1.35480 A25 2.12366 -0.00047 0.00000 0.00702 0.00705 2.13071 A26 2.16178 -0.00030 0.00000 -0.02846 -0.02808 2.13370 A27 1.65827 0.00084 0.00000 0.04123 0.04099 1.69925 A28 1.95134 0.00094 0.00000 0.03083 0.03010 1.98144 A29 1.79643 -0.00047 0.00000 -0.01056 -0.01086 1.78557 A30 1.54332 -0.00095 0.00000 -0.06815 -0.06798 1.47534 A31 2.11577 -0.00084 0.00000 0.08077 0.08244 2.19820 A32 1.67177 -0.00051 0.00000 -0.07884 -0.07937 1.59241 A33 1.85219 -0.00020 0.00000 -0.00578 -0.00898 1.84321 A34 2.31065 0.00018 0.00000 -0.02856 -0.03219 2.27846 D1 0.02549 -0.00001 0.00000 0.00341 0.00338 0.02888 D2 -3.12574 -0.00005 0.00000 -0.00614 -0.00618 -3.13192 D3 -3.12577 0.00007 0.00000 0.00819 0.00818 -3.11758 D4 0.00618 0.00003 0.00000 -0.00136 -0.00137 0.00481 D5 -0.00366 0.00004 0.00000 0.01881 0.01881 0.01516 D6 3.13199 0.00007 0.00000 0.01567 0.01567 -3.13553 D7 -3.13596 -0.00004 0.00000 0.01421 0.01420 -3.12176 D8 -0.00032 -0.00001 0.00000 0.01107 0.01106 0.01074 D9 -0.02294 -0.00003 0.00000 -0.04422 -0.04427 -0.06721 D10 -3.08142 0.00011 0.00000 -0.05081 -0.05084 -3.13226 D11 3.12789 0.00000 0.00000 -0.03506 -0.03509 3.09280 D12 0.06941 0.00014 0.00000 -0.04165 -0.04166 0.02774 D13 -0.00040 0.00005 0.00000 0.06189 0.06188 0.06148 D14 -3.05005 0.00016 0.00000 0.08221 0.08208 -2.96797 D15 3.05595 -0.00002 0.00000 0.06819 0.06828 3.12423 D16 0.00631 0.00009 0.00000 0.08851 0.08848 0.09479 D17 0.13526 -0.00062 0.00000 0.07410 0.07346 0.20872 D18 -2.92290 -0.00057 0.00000 0.04802 0.04801 -2.87489 D19 2.05255 -0.00075 0.00000 -0.01674 -0.01614 2.03641 D20 -2.91950 -0.00050 0.00000 0.06740 0.06674 -2.85276 D21 0.30553 -0.00045 0.00000 0.04133 0.04129 0.34682 D22 -1.00221 -0.00063 0.00000 -0.02343 -0.02286 -1.02507 D23 0.02159 -0.00003 0.00000 -0.04268 -0.04267 -0.02108 D24 -3.12550 -0.00004 0.00000 -0.03502 -0.03499 3.12269 D25 3.07372 -0.00015 0.00000 -0.06286 -0.06293 3.01078 D26 -0.07337 -0.00016 0.00000 -0.05520 -0.05526 -0.12863 D27 3.04883 0.00041 0.00000 -0.01648 -0.01635 3.03248 D28 -0.44204 0.00117 0.00000 0.02377 0.02388 -0.41815 D29 1.15440 0.00055 0.00000 -0.03382 -0.03389 1.12051 D30 0.00135 0.00054 0.00000 0.00462 0.00477 0.00612 D31 2.79367 0.00130 0.00000 0.04488 0.04500 2.83867 D32 -1.89308 0.00068 0.00000 -0.01272 -0.01277 -1.90585 D33 -0.02029 -0.00002 0.00000 0.00200 0.00201 -0.01828 D34 3.12749 -0.00005 0.00000 0.00527 0.00528 3.13277 D35 3.12704 -0.00001 0.00000 -0.00597 -0.00599 3.12104 D36 -0.00837 -0.00004 0.00000 -0.00271 -0.00272 -0.01110 D37 0.62599 0.00063 0.00000 -0.01834 -0.01972 0.60626 D38 2.82524 -0.00016 0.00000 -0.07687 -0.07563 2.74962 D39 -1.55114 0.00156 0.00000 -0.03775 -0.03836 -1.58949 D40 -1.13403 -0.00032 0.00000 0.00905 0.00873 -1.12531 D41 1.26193 -0.00048 0.00000 -0.06840 -0.06712 1.19481 D42 2.98278 0.00002 0.00000 -0.00950 -0.00989 2.97289 D43 -0.90444 -0.00014 0.00000 -0.08695 -0.08573 -0.99017 D44 1.02768 -0.00069 0.00000 -0.02441 -0.02574 1.00193 D45 -2.85954 -0.00085 0.00000 -0.10186 -0.10159 -2.96113 D46 0.29342 -0.00074 0.00000 0.01133 0.01323 0.30665 D47 -1.76713 0.00001 0.00000 0.12288 0.12112 -1.64601 Item Value Threshold Converged? Maximum Force 0.004642 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.212762 0.001800 NO RMS Displacement 0.053092 0.001200 NO Predicted change in Energy=-1.734342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.809460 0.473378 -0.709146 2 6 0 1.833944 1.310188 -0.287455 3 6 0 0.659738 0.823926 0.436727 4 6 0 0.520248 -0.622998 0.623863 5 6 0 1.610538 -1.471748 0.138919 6 6 0 2.695955 -0.953986 -0.480681 7 1 0 -0.311993 2.725002 0.457041 8 1 0 3.693630 0.836579 -1.228445 9 1 0 1.898305 2.385434 -0.458570 10 6 0 -0.300798 1.706856 0.830628 11 6 0 -0.625999 -1.187265 1.105479 12 1 0 1.506725 -2.544623 0.298532 13 1 0 3.509386 -1.588401 -0.833085 14 1 0 -0.763832 -2.258666 1.150054 15 1 0 -1.330514 -0.634452 1.716676 16 1 0 -1.081589 1.518157 1.557277 17 8 0 -1.894978 0.842419 -0.405628 18 16 0 -2.064820 -0.561246 -0.713140 19 8 0 -1.622886 -1.323782 -1.831182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352666 0.000000 3 C 2.461141 1.462755 0.000000 4 C 2.866958 2.508686 1.465628 0.000000 5 C 2.437241 2.823273 2.502564 1.464336 0.000000 6 C 1.449982 2.430407 2.854608 2.462371 1.352816 7 H 4.021601 2.676008 2.135126 3.453919 4.627098 8 H 1.087816 2.137335 3.460847 3.953703 3.396665 9 H 2.132827 1.090678 2.184929 3.481575 3.913778 10 C 3.683216 2.442249 1.362848 2.478929 3.772955 11 C 4.225279 3.772116 2.478959 1.365370 2.453012 12 H 3.438148 3.912802 3.476148 2.184405 1.089639 13 H 2.180869 3.392143 3.943632 3.462607 2.136358 14 H 4.867146 4.642369 3.469547 2.145029 2.698011 15 H 4.924559 4.220422 2.779611 2.149346 3.440954 16 H 4.622608 3.456389 2.183989 2.832258 4.266007 17 O 4.728642 3.760005 2.690070 3.006761 4.235628 18 S 4.982877 4.345553 3.265595 2.911008 3.881143 19 O 4.912681 4.612002 3.868647 3.333372 3.789225 6 7 8 9 10 6 C 0.000000 7 H 4.843761 0.000000 8 H 2.181887 4.738357 0.000000 9 H 3.433432 2.416417 2.492961 0.000000 10 C 4.216650 1.084580 4.577404 2.637907 0.000000 11 C 3.688591 3.978053 5.310588 4.645702 2.925275 12 H 2.133440 5.576900 4.306593 5.003199 4.650306 13 H 1.090111 5.905320 2.463896 4.304324 5.305107 14 H 4.041239 5.051868 5.925097 5.589482 4.005222 15 H 4.598144 3.729610 6.006638 4.927137 2.706865 16 H 4.953241 1.805345 5.570235 3.700754 1.083172 17 O 4.930453 2.606560 5.648859 4.095449 2.194764 18 S 4.782599 3.903991 5.948042 4.945108 3.261791 19 O 4.540153 4.831879 5.770251 5.295388 4.244751 11 12 13 14 15 11 C 0.000000 12 H 2.653695 0.000000 13 H 4.584796 2.491097 0.000000 14 H 1.081150 2.441780 4.758412 0.000000 15 H 1.084207 3.702676 5.553011 1.811149 0.000000 16 H 2.780466 4.978955 6.036687 3.811981 2.172809 17 O 2.830790 4.851751 5.941276 3.649160 2.646497 18 S 2.401975 4.208705 5.669321 2.836424 2.539404 19 O 3.104255 3.977512 5.235116 3.240332 3.626011 16 17 18 19 16 H 0.000000 17 O 2.229624 0.000000 18 S 3.231943 1.446957 0.000000 19 O 4.455477 2.607425 1.423651 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.791635 0.113774 0.808454 2 6 0 -1.946570 1.141998 0.566947 3 6 0 -0.792348 1.000243 -0.320368 4 6 0 -0.519448 -0.324891 -0.883938 5 6 0 -1.471787 -1.394462 -0.578403 6 6 0 -2.549946 -1.185334 0.211501 7 1 0 -0.028205 2.948765 0.101664 8 1 0 -3.662607 0.224228 1.450755 9 1 0 -2.107763 2.123448 1.014551 10 6 0 0.035387 2.063930 -0.522304 11 6 0 0.635269 -0.606013 -1.556122 12 1 0 -1.270785 -2.371734 -1.016411 13 1 0 -3.261111 -1.982083 0.430081 14 1 0 0.879374 -1.606699 -1.884644 15 1 0 1.225494 0.164304 -2.039599 16 1 0 0.768594 2.160654 -1.313703 17 8 0 1.807651 1.116545 0.360042 18 16 0 2.147156 -0.287909 0.283033 19 8 0 1.880972 -1.355271 1.186730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6469226 0.7800053 0.6690450 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3196470941 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003192 -0.001550 0.002701 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462495565802E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000802927 0.001636987 0.000350518 2 6 0.001674970 -0.000825103 -0.001991921 3 6 -0.001633698 0.003125114 0.004033102 4 6 -0.000209090 -0.002120097 -0.000294689 5 6 0.000865218 -0.000101640 -0.001625218 6 6 -0.001056696 -0.001440122 0.000307992 7 1 0.000493548 0.001031021 0.002391526 8 1 0.000011452 -0.000060055 -0.000034119 9 1 -0.000109508 -0.000100242 0.000017176 10 6 0.002112524 -0.000674290 -0.002199926 11 6 0.000516526 0.000608126 0.002801564 12 1 0.000149566 0.000051953 0.000221734 13 1 -0.000023066 0.000059775 0.000123615 14 1 0.000404922 0.000138439 0.001038546 15 1 -0.000314431 -0.001078827 0.000181862 16 1 0.000235913 -0.002970958 -0.002261910 17 8 -0.005863490 -0.003591034 -0.004508638 18 16 0.004791546 0.006212444 0.000989642 19 8 -0.001243277 0.000098510 0.000459146 ------------------------------------------------------------------- Cartesian Forces: Max 0.006212444 RMS 0.001985747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005380134 RMS 0.001215020 Search for a saddle point. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04858 -0.00111 0.00384 0.00742 0.00951 Eigenvalues --- 0.01137 0.01426 0.01694 0.01811 0.01865 Eigenvalues --- 0.02073 0.02338 0.02560 0.02732 0.02826 Eigenvalues --- 0.03021 0.03098 0.03885 0.04460 0.05636 Eigenvalues --- 0.06160 0.07612 0.08737 0.09810 0.10165 Eigenvalues --- 0.10910 0.11237 0.11348 0.11508 0.13555 Eigenvalues --- 0.15215 0.15553 0.16892 0.23290 0.23943 Eigenvalues --- 0.24689 0.25185 0.26375 0.26451 0.27579 Eigenvalues --- 0.28096 0.31367 0.32473 0.42628 0.46436 Eigenvalues --- 0.49244 0.52871 0.53251 0.60140 0.61386 Eigenvalues --- 0.72526 Eigenvectors required to have negative eigenvalues: R15 R18 A30 A31 D31 1 0.72837 0.43289 -0.18797 -0.17768 0.17750 D28 D17 R19 D18 D20 1 0.12082 -0.11521 -0.10855 -0.10098 -0.08903 RFO step: Lambda0=5.563816454D-04 Lambda=-2.36334024D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14645964 RMS(Int)= 0.00782143 Iteration 2 RMS(Cart)= 0.01066466 RMS(Int)= 0.00215849 Iteration 3 RMS(Cart)= 0.00005184 RMS(Int)= 0.00215819 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00215819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55617 -0.00109 0.00000 0.00546 0.00649 2.56266 R2 2.74007 0.00103 0.00000 -0.00533 -0.00336 2.73671 R3 2.05567 0.00001 0.00000 0.00026 0.00026 2.05593 R4 2.76421 0.00122 0.00000 -0.00438 -0.00529 2.75892 R5 2.06108 -0.00011 0.00000 -0.00094 -0.00094 2.06014 R6 2.76964 0.00110 0.00000 0.00029 -0.00169 2.76794 R7 2.57541 -0.00259 0.00000 0.00616 0.00672 2.58213 R8 2.76719 0.00059 0.00000 -0.00630 -0.00722 2.75997 R9 2.58017 -0.00019 0.00000 0.00861 0.00803 2.58821 R10 2.55645 -0.00109 0.00000 0.00524 0.00623 2.56269 R11 2.05912 -0.00003 0.00000 0.00067 0.00067 2.05979 R12 2.06001 -0.00009 0.00000 0.00006 0.00006 2.06007 R13 2.04956 0.00014 0.00000 -0.00089 -0.00089 2.04867 R14 2.04690 -0.00117 0.00000 -0.00145 -0.00145 2.04545 R15 4.14750 0.00219 0.00000 0.04131 0.04120 4.18870 R16 2.04308 -0.00015 0.00000 0.00645 0.00645 2.04953 R17 2.04885 -0.00024 0.00000 -0.00201 -0.00201 2.04684 R18 4.53907 0.00163 0.00000 -0.10099 -0.10081 4.43826 R19 2.73435 -0.00538 0.00000 0.00411 0.00400 2.73835 R20 2.69031 -0.00080 0.00000 0.00752 0.00752 2.69783 A1 2.09834 0.00022 0.00000 0.00108 0.00062 2.09896 A2 2.12756 -0.00005 0.00000 -0.00153 -0.00130 2.12626 A3 2.05728 -0.00018 0.00000 0.00044 0.00066 2.05794 A4 2.12658 0.00000 0.00000 -0.00127 -0.00465 2.12193 A5 2.11580 0.00010 0.00000 -0.00010 0.00156 2.11736 A6 2.04066 -0.00010 0.00000 0.00153 0.00320 2.04386 A7 2.05760 -0.00040 0.00000 0.00516 0.00249 2.06008 A8 2.08690 0.00122 0.00000 0.00356 0.01086 2.09776 A9 2.13602 -0.00085 0.00000 -0.00843 -0.01306 2.12297 A10 2.04774 -0.00002 0.00000 0.00380 0.00140 2.04914 A11 2.13286 -0.00018 0.00000 0.00531 -0.00094 2.13192 A12 2.09711 0.00022 0.00000 -0.00411 0.00339 2.10050 A13 2.12614 0.00002 0.00000 -0.00139 -0.00479 2.12135 A14 2.03896 0.00002 0.00000 0.00421 0.00590 2.04486 A15 2.11808 -0.00003 0.00000 -0.00282 -0.00112 2.11696 A16 2.10800 0.00021 0.00000 0.00151 0.00101 2.10901 A17 2.05279 -0.00010 0.00000 0.00112 0.00137 2.05416 A18 2.12236 -0.00011 0.00000 -0.00265 -0.00241 2.11995 A19 2.11284 0.00155 0.00000 0.01838 0.01994 2.13278 A20 2.20072 -0.00233 0.00000 -0.00576 -0.01043 2.19029 A21 1.66490 0.00206 0.00000 -0.00893 -0.01280 1.65210 A22 1.96836 0.00074 0.00000 -0.01153 -0.00865 1.95971 A23 1.73982 -0.00046 0.00000 0.11382 0.11349 1.85330 A24 1.35480 -0.00162 0.00000 -0.12398 -0.12247 1.23232 A25 2.13071 -0.00068 0.00000 -0.00719 -0.00502 2.12569 A26 2.13370 0.00130 0.00000 0.03470 0.03275 2.16645 A27 1.69925 -0.00198 0.00000 -0.04938 -0.05223 1.64702 A28 1.98144 -0.00061 0.00000 -0.03394 -0.03419 1.94724 A29 1.78557 0.00178 0.00000 -0.01661 -0.01660 1.76897 A30 1.47534 0.00051 0.00000 0.09862 0.09973 1.57507 A31 2.19820 -0.00404 0.00000 -0.02514 -0.03015 2.16805 A32 1.59241 0.00331 0.00000 0.04571 0.04349 1.63590 A33 1.84321 0.00002 0.00000 -0.02086 -0.01969 1.82352 A34 2.27846 0.00043 0.00000 -0.02099 -0.02314 2.25532 D1 0.02888 0.00004 0.00000 -0.00799 -0.00793 0.02094 D2 -3.13192 0.00039 0.00000 0.00193 0.00174 -3.13017 D3 -3.11758 -0.00015 0.00000 -0.01149 -0.01133 -3.12892 D4 0.00481 0.00020 0.00000 -0.00157 -0.00165 0.00316 D5 0.01516 -0.00026 0.00000 -0.05573 -0.05551 -0.04035 D6 -3.13553 -0.00001 0.00000 -0.05890 -0.05886 3.08880 D7 -3.12176 -0.00007 0.00000 -0.05236 -0.05223 3.10919 D8 0.01074 0.00018 0.00000 -0.05554 -0.05558 -0.04484 D9 -0.06721 0.00039 0.00000 0.12596 0.12556 0.05835 D10 -3.13226 0.00082 0.00000 0.12220 0.12188 -3.01038 D11 3.09280 0.00005 0.00000 0.11646 0.11628 -3.07410 D12 0.02774 0.00048 0.00000 0.11270 0.11261 0.14035 D13 0.06148 -0.00057 0.00000 -0.17713 -0.17715 -0.11567 D14 -2.96797 -0.00081 0.00000 -0.22782 -0.22825 3.08696 D15 3.12423 -0.00091 0.00000 -0.17267 -0.17229 2.95195 D16 0.09479 -0.00115 0.00000 -0.22337 -0.22339 -0.12861 D17 0.20872 -0.00241 0.00000 -0.04608 -0.04611 0.16261 D18 -2.87489 -0.00163 0.00000 -0.07089 -0.07103 -2.94592 D19 2.03641 -0.00123 0.00000 0.08885 0.08878 2.12519 D20 -2.85276 -0.00199 0.00000 -0.05067 -0.05068 -2.90344 D21 0.34682 -0.00121 0.00000 -0.07548 -0.07560 0.27122 D22 -1.02507 -0.00081 0.00000 0.08426 0.08421 -0.94086 D23 -0.02108 0.00035 0.00000 0.12213 0.12181 0.10073 D24 3.12269 -0.00002 0.00000 0.12483 0.12479 -3.03571 D25 3.01078 0.00056 0.00000 0.17235 0.17166 -3.10074 D26 -0.12863 0.00018 0.00000 0.17505 0.17464 0.04600 D27 3.03248 0.00019 0.00000 0.10495 0.10506 3.13753 D28 -0.41815 0.00015 0.00000 0.07322 0.07369 -0.34446 D29 1.12051 -0.00035 0.00000 0.16314 0.16280 1.28331 D30 0.00612 -0.00004 0.00000 0.05234 0.05262 0.05874 D31 2.83867 -0.00008 0.00000 0.02061 0.02125 2.85992 D32 -1.90585 -0.00058 0.00000 0.11053 0.11036 -1.79549 D33 -0.01828 0.00006 0.00000 -0.00476 -0.00480 -0.02307 D34 3.13277 -0.00021 0.00000 -0.00148 -0.00134 3.13143 D35 3.12104 0.00045 0.00000 -0.00758 -0.00789 3.11315 D36 -0.01110 0.00018 0.00000 -0.00429 -0.00443 -0.01553 D37 0.60626 -0.00071 0.00000 0.15457 0.15122 0.75748 D38 2.74962 0.00135 0.00000 0.19660 0.19783 2.94744 D39 -1.58949 0.00203 0.00000 0.15346 0.14648 -1.44301 D40 -1.12531 -0.00215 0.00000 0.04870 0.05531 -1.07000 D41 1.19481 -0.00035 0.00000 0.03840 0.04191 1.23672 D42 2.97289 -0.00127 0.00000 0.07925 0.08201 3.05491 D43 -0.99017 0.00053 0.00000 0.06895 0.06861 -0.92156 D44 1.00193 -0.00072 0.00000 0.09444 0.09690 1.09883 D45 -2.96113 0.00107 0.00000 0.08413 0.08349 -2.87764 D46 0.30665 0.00179 0.00000 -0.14038 -0.14094 0.16571 D47 -1.64601 -0.00148 0.00000 -0.14671 -0.14525 -1.79126 Item Value Threshold Converged? Maximum Force 0.005380 0.000450 NO RMS Force 0.001215 0.000300 NO Maximum Displacement 0.535422 0.001800 NO RMS Displacement 0.149374 0.001200 NO Predicted change in Energy=-1.569315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.857792 0.490934 -0.631688 2 6 0 1.911811 1.344724 -0.167826 3 6 0 0.669110 0.859786 0.425470 4 6 0 0.497382 -0.586895 0.577342 5 6 0 1.517943 -1.450452 -0.010728 6 6 0 2.642258 -0.939870 -0.571324 7 1 0 -0.302276 2.777414 0.438662 8 1 0 3.790271 0.847696 -1.063942 9 1 0 2.051574 2.424902 -0.214456 10 6 0 -0.328963 1.737283 0.743140 11 6 0 -0.606037 -1.130615 1.179582 12 1 0 1.335892 -2.524822 0.015199 13 1 0 3.407561 -1.586117 -1.001541 14 1 0 -0.728993 -2.202954 1.285654 15 1 0 -1.265502 -0.586496 1.844593 16 1 0 -1.204886 1.505287 1.335201 17 8 0 -1.846447 0.756376 -0.540691 18 16 0 -2.037167 -0.677516 -0.626690 19 8 0 -1.620806 -1.583893 -1.648091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356099 0.000000 3 C 2.458448 1.459956 0.000000 4 C 2.862692 2.507396 1.464733 0.000000 5 C 2.439215 2.827158 2.499598 1.460514 0.000000 6 C 1.448205 2.432228 2.850557 2.458560 1.356115 7 H 4.044709 2.706032 2.149665 3.460818 4.624933 8 H 1.087952 2.139783 3.458344 3.949049 3.399151 9 H 2.136423 1.090181 2.184102 3.480428 3.917223 10 C 3.687675 2.450517 1.366405 2.472274 3.760456 11 C 4.231812 3.779203 2.481206 1.369620 2.455692 12 H 3.439393 3.916448 3.473974 2.185101 1.089993 13 H 2.180178 3.394432 3.939278 3.458389 2.137936 14 H 4.878346 4.655370 3.474909 2.148802 2.701034 15 H 4.928933 4.227855 2.801494 2.171102 3.454881 16 H 4.626329 3.463910 2.180858 2.801659 4.238127 17 O 4.712601 3.822262 2.696699 2.923680 4.058333 18 S 5.032487 4.460318 3.285464 2.807462 3.689938 19 O 5.039426 4.821551 3.938900 3.230058 3.542669 6 7 8 9 10 6 C 0.000000 7 H 4.848562 0.000000 8 H 2.180826 4.767659 0.000000 9 H 3.434815 2.468084 2.496452 0.000000 10 C 4.209883 1.084109 4.585303 2.656458 0.000000 11 C 3.695061 3.989227 5.317391 4.652735 2.914119 12 H 2.136042 5.565665 4.308411 5.006467 4.633269 13 H 1.090142 5.905715 2.464510 4.306562 5.296273 14 H 4.050813 5.069867 5.937240 5.603476 3.997476 15 H 4.607832 3.770986 6.006440 4.930638 2.736832 16 H 4.941068 1.799109 5.580315 3.721782 1.082404 17 O 4.798610 2.725471 5.661689 4.252643 2.216564 18 S 4.687101 4.010158 6.039578 5.149052 3.259701 19 O 4.443861 5.011393 5.961007 5.622465 4.291509 11 12 13 14 15 11 C 0.000000 12 H 2.659077 0.000000 13 H 4.590615 2.491332 0.000000 14 H 1.084565 2.445691 4.766846 0.000000 15 H 1.083143 3.724385 5.562125 1.792538 0.000000 16 H 2.707549 4.943657 6.024268 3.738982 2.153767 17 O 2.838783 4.604623 5.770983 3.652653 2.798282 18 S 2.348627 3.898986 5.532732 2.774047 2.590558 19 O 3.038248 3.520503 5.069763 3.128166 3.649641 16 17 18 19 16 H 0.000000 17 O 2.119302 0.000000 18 S 3.050630 1.449074 0.000000 19 O 4.314633 2.598866 1.427633 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871225 -0.038076 0.672132 2 6 0 -2.128045 1.072203 0.439817 3 6 0 -0.863736 1.007533 -0.287377 4 6 0 -0.447579 -0.287443 -0.830787 5 6 0 -1.253442 -1.453960 -0.480179 6 6 0 -2.408455 -1.333806 0.220219 7 1 0 -0.253798 3.009662 0.203045 8 1 0 -3.819559 0.007133 1.203412 9 1 0 -2.454810 2.054513 0.781555 10 6 0 -0.063351 2.111620 -0.373621 11 6 0 0.689905 -0.431937 -1.579860 12 1 0 -0.884753 -2.428161 -0.801248 13 1 0 -3.013754 -2.204469 0.473135 14 1 0 0.994581 -1.394369 -1.976316 15 1 0 1.193005 0.383872 -2.084383 16 1 0 0.795922 2.215723 -1.023553 17 8 0 1.691657 1.135440 0.564554 18 16 0 2.140955 -0.206550 0.253090 19 8 0 1.966275 -1.412429 0.997050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6758115 0.7972898 0.6636314 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0457256850 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999306 -0.024539 0.007562 -0.026973 Ang= -4.27 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) = -0.468430599227E-02 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002673026 0.004797884 0.001661785 2 6 0.004846151 -0.002775921 -0.003921959 3 6 -0.006728026 0.006989685 0.004411769 4 6 -0.002134219 -0.001709717 0.006750992 5 6 0.004485316 0.000502893 -0.003201532 6 6 -0.003913859 -0.003292009 0.000976863 7 1 0.001167910 -0.000351013 0.000961219 8 1 -0.000070963 -0.000002469 0.000051211 9 1 -0.000225657 -0.000124024 -0.000308576 10 6 0.006267652 -0.003337292 -0.002176130 11 6 0.001552696 -0.002955226 0.000250198 12 1 0.000234439 0.000056223 0.000542690 13 1 0.000048880 0.000007441 0.000288128 14 1 0.000747521 0.000381500 -0.000490729 15 1 0.001200437 0.001428533 -0.000794748 16 1 0.000718915 -0.001298126 0.000688299 17 8 -0.007352078 -0.004306283 -0.003796927 18 16 0.003392083 0.006140444 -0.002822015 19 8 -0.001564174 -0.000152523 0.000929460 ------------------------------------------------------------------- Cartesian Forces: Max 0.007352078 RMS 0.003045007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007454643 RMS 0.001518513 Search for a saddle point. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04037 0.00297 0.00551 0.00787 0.00951 Eigenvalues --- 0.01139 0.01445 0.01681 0.01812 0.01922 Eigenvalues --- 0.02054 0.02334 0.02561 0.02690 0.02827 Eigenvalues --- 0.02921 0.03101 0.03937 0.04542 0.05688 Eigenvalues --- 0.06097 0.07546 0.08547 0.09817 0.10099 Eigenvalues --- 0.10909 0.11232 0.11352 0.11501 0.13474 Eigenvalues --- 0.15214 0.15548 0.16955 0.23332 0.23955 Eigenvalues --- 0.24662 0.25168 0.26374 0.26451 0.27582 Eigenvalues --- 0.28096 0.31454 0.32478 0.42661 0.46408 Eigenvalues --- 0.49245 0.52816 0.53249 0.60071 0.61272 Eigenvalues --- 0.72471 Eigenvectors required to have negative eigenvalues: R15 R18 D31 D28 A30 1 0.78170 0.37367 0.20402 0.16282 -0.15726 A31 D17 A24 R19 D18 1 -0.15402 -0.10646 -0.10037 -0.09561 -0.09496 RFO step: Lambda0=1.420753587D-03 Lambda=-2.67642054D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08012145 RMS(Int)= 0.00233053 Iteration 2 RMS(Cart)= 0.00307501 RMS(Int)= 0.00073323 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00073322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56266 -0.00445 0.00000 -0.00966 -0.00948 2.55318 R2 2.73671 0.00212 0.00000 0.00409 0.00447 2.74118 R3 2.05593 -0.00008 0.00000 0.00003 0.00003 2.05596 R4 2.75892 0.00225 0.00000 0.00524 0.00505 2.76396 R5 2.06014 -0.00014 0.00000 0.00054 0.00054 2.06068 R6 2.76794 0.00162 0.00000 -0.00273 -0.00312 2.76482 R7 2.58213 -0.00745 0.00000 -0.00834 -0.00849 2.57365 R8 2.75997 0.00178 0.00000 0.00470 0.00454 2.76452 R9 2.58821 -0.00328 0.00000 0.00018 0.00030 2.58851 R10 2.56269 -0.00388 0.00000 -0.00847 -0.00826 2.55442 R11 2.05979 -0.00008 0.00000 0.00011 0.00011 2.05990 R12 2.06007 -0.00008 0.00000 -0.00020 -0.00020 2.05987 R13 2.04867 -0.00058 0.00000 -0.00132 -0.00132 2.04735 R14 2.04545 0.00007 0.00000 0.00820 0.00820 2.05365 R15 4.18870 0.00452 0.00000 -0.16049 -0.16066 4.02803 R16 2.04953 -0.00051 0.00000 -0.00139 -0.00139 2.04814 R17 2.04684 -0.00050 0.00000 -0.00113 -0.00113 2.04571 R18 4.43826 0.00340 0.00000 0.00601 0.00620 4.44446 R19 2.73835 -0.00450 0.00000 -0.00864 -0.00865 2.72971 R20 2.69783 -0.00102 0.00000 -0.00819 -0.00819 2.68964 A1 2.09896 0.00048 0.00000 -0.00006 -0.00019 2.09878 A2 2.12626 -0.00027 0.00000 0.00200 0.00206 2.12832 A3 2.05794 -0.00022 0.00000 -0.00194 -0.00187 2.05606 A4 2.12193 0.00033 0.00000 0.00370 0.00300 2.12492 A5 2.11736 -0.00011 0.00000 0.00136 0.00171 2.11907 A6 2.04386 -0.00022 0.00000 -0.00504 -0.00469 2.03917 A7 2.06008 -0.00089 0.00000 -0.00006 -0.00056 2.05953 A8 2.09776 0.00082 0.00000 0.00101 0.00249 2.10025 A9 2.12297 0.00006 0.00000 -0.00184 -0.00290 2.12007 A10 2.04914 -0.00052 0.00000 0.00072 0.00008 2.04922 A11 2.13192 -0.00014 0.00000 0.00107 0.00023 2.13216 A12 2.10050 0.00062 0.00000 -0.00311 -0.00190 2.09860 A13 2.12135 0.00010 0.00000 0.00377 0.00313 2.12448 A14 2.04486 -0.00011 0.00000 -0.00487 -0.00458 2.04029 A15 2.11696 0.00001 0.00000 0.00115 0.00145 2.11840 A16 2.10901 0.00050 0.00000 -0.00039 -0.00049 2.10852 A17 2.05416 -0.00021 0.00000 -0.00176 -0.00172 2.05243 A18 2.11995 -0.00029 0.00000 0.00223 0.00227 2.12222 A19 2.13278 -0.00003 0.00000 -0.00264 -0.00216 2.13062 A20 2.19029 -0.00109 0.00000 -0.00698 -0.00963 2.18066 A21 1.65210 0.00237 0.00000 0.03186 0.03193 1.68403 A22 1.95971 0.00107 0.00000 0.00842 0.00971 1.96942 A23 1.85330 -0.00105 0.00000 -0.08081 -0.08084 1.77246 A24 1.23232 -0.00015 0.00000 0.08189 0.08286 1.31518 A25 2.12569 0.00001 0.00000 -0.02067 -0.02021 2.10548 A26 2.16645 -0.00121 0.00000 -0.00297 -0.00336 2.16309 A27 1.64702 -0.00001 0.00000 -0.01108 -0.01141 1.63562 A28 1.94724 0.00114 0.00000 0.02181 0.02172 1.96896 A29 1.76897 0.00081 0.00000 0.02208 0.02197 1.79094 A30 1.57507 -0.00068 0.00000 -0.00241 -0.00216 1.57291 A31 2.16805 -0.00341 0.00000 -0.03271 -0.03337 2.13469 A32 1.63590 0.00225 0.00000 0.03432 0.03240 1.66830 A33 1.82352 0.00008 0.00000 0.02341 0.02058 1.84410 A34 2.25532 0.00084 0.00000 0.05809 0.05596 2.31128 D1 0.02094 0.00017 0.00000 0.00437 0.00437 0.02531 D2 -3.13017 0.00027 0.00000 0.00643 0.00636 -3.12381 D3 -3.12892 0.00006 0.00000 0.00429 0.00432 -3.12459 D4 0.00316 0.00016 0.00000 0.00634 0.00631 0.00947 D5 -0.04035 -0.00007 0.00000 0.02497 0.02504 -0.01531 D6 3.08880 0.00005 0.00000 0.03253 0.03254 3.12135 D7 3.10919 0.00004 0.00000 0.02504 0.02506 3.13425 D8 -0.04484 0.00016 0.00000 0.03259 0.03257 -0.01227 D9 0.05835 -0.00018 0.00000 -0.05826 -0.05838 -0.00003 D10 -3.01038 0.00015 0.00000 -0.04465 -0.04478 -3.05515 D11 -3.07410 -0.00028 0.00000 -0.06026 -0.06031 -3.13442 D12 0.14035 0.00005 0.00000 -0.04665 -0.04671 0.09364 D13 -0.11567 0.00011 0.00000 0.08196 0.08193 -0.03374 D14 3.08696 0.00091 0.00000 0.10689 0.10684 -3.08939 D15 2.95195 -0.00020 0.00000 0.06828 0.06841 3.02035 D16 -0.12861 0.00060 0.00000 0.09321 0.09331 -0.03530 D17 0.16261 -0.00181 0.00000 -0.00602 -0.00595 0.15666 D18 -2.94592 0.00032 0.00000 0.04251 0.04224 -2.90368 D19 2.12519 -0.00142 0.00000 -0.08371 -0.08340 2.04179 D20 -2.90344 -0.00143 0.00000 0.00801 0.00802 -2.89542 D21 0.27122 0.00070 0.00000 0.05653 0.05621 0.32743 D22 -0.94086 -0.00104 0.00000 -0.06968 -0.06943 -1.01029 D23 0.10073 0.00008 0.00000 -0.05596 -0.05609 0.04464 D24 -3.03571 -0.00011 0.00000 -0.06605 -0.06610 -3.10180 D25 -3.10074 -0.00074 0.00000 -0.08026 -0.08042 3.10203 D26 0.04600 -0.00092 0.00000 -0.09036 -0.09042 -0.04442 D27 3.13753 -0.00065 0.00000 -0.08383 -0.08375 3.05378 D28 -0.34446 -0.00064 0.00000 -0.08683 -0.08671 -0.43117 D29 1.28331 -0.00162 0.00000 -0.09767 -0.09744 1.18587 D30 0.05874 0.00022 0.00000 -0.05832 -0.05823 0.00051 D31 2.85992 0.00023 0.00000 -0.06132 -0.06118 2.79874 D32 -1.79549 -0.00075 0.00000 -0.07215 -0.07191 -1.86741 D33 -0.02307 -0.00011 0.00000 0.00236 0.00235 -0.02072 D34 3.13143 -0.00024 0.00000 -0.00545 -0.00543 3.12601 D35 3.11315 0.00008 0.00000 0.01285 0.01279 3.12594 D36 -0.01553 -0.00004 0.00000 0.00504 0.00501 -0.01052 D37 0.75748 -0.00115 0.00000 -0.05282 -0.05231 0.70517 D38 2.94744 -0.00052 0.00000 -0.06728 -0.06647 2.88097 D39 -1.44301 0.00089 0.00000 -0.02060 -0.02437 -1.46738 D40 -1.07000 -0.00052 0.00000 -0.03558 -0.03516 -1.10516 D41 1.23672 0.00133 0.00000 0.04878 0.04930 1.28602 D42 3.05491 -0.00071 0.00000 -0.01573 -0.01549 3.03941 D43 -0.92156 0.00114 0.00000 0.06863 0.06897 -0.85259 D44 1.09883 -0.00180 0.00000 -0.03943 -0.03932 1.05951 D45 -2.87764 0.00005 0.00000 0.04493 0.04514 -2.83249 D46 0.16571 0.00130 0.00000 0.06719 0.06765 0.23336 D47 -1.79126 -0.00119 0.00000 -0.01898 -0.02058 -1.81184 Item Value Threshold Converged? Maximum Force 0.007455 0.000450 NO RMS Force 0.001519 0.000300 NO Maximum Displacement 0.287079 0.001800 NO RMS Displacement 0.080209 0.001200 NO Predicted change in Energy=-8.118161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.828422 0.482584 -0.672123 2 6 0 1.868815 1.326237 -0.233000 3 6 0 0.657835 0.838209 0.426265 4 6 0 0.506207 -0.606291 0.602426 5 6 0 1.561899 -1.464783 0.065176 6 6 0 2.663831 -0.951162 -0.525713 7 1 0 -0.335230 2.738008 0.442866 8 1 0 3.737514 0.842963 -1.148935 9 1 0 1.965421 2.406291 -0.348169 10 6 0 -0.336335 1.704314 0.767293 11 6 0 -0.619165 -1.159512 1.153592 12 1 0 1.422005 -2.541004 0.167114 13 1 0 3.455873 -1.592448 -0.912494 14 1 0 -0.740369 -2.235602 1.198568 15 1 0 -1.282746 -0.633820 1.828285 16 1 0 -1.161329 1.472886 1.435752 17 8 0 -1.833049 0.862164 -0.495288 18 16 0 -1.987586 -0.564078 -0.664194 19 8 0 -1.631496 -1.450185 -1.719556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351082 0.000000 3 C 2.458531 1.462626 0.000000 4 C 2.864054 2.507848 1.463080 0.000000 5 C 2.437197 2.823632 2.500298 1.462919 0.000000 6 C 1.450571 2.429872 2.851690 2.459060 1.351743 7 H 4.042132 2.703277 2.143755 3.452218 4.626575 8 H 1.087967 2.136475 3.459148 3.950816 3.396036 9 H 2.133159 1.090465 2.183669 3.479740 3.913937 10 C 3.685136 2.450758 1.361914 2.464944 3.760244 11 C 4.232679 3.780427 2.480045 1.369781 2.456599 12 H 3.438665 3.913475 3.474219 2.184330 1.090052 13 H 2.181108 3.391045 3.940734 3.459482 2.135246 14 H 4.860483 4.641544 3.464065 2.136351 2.679399 15 H 4.939646 4.245357 2.810407 2.168834 3.448342 16 H 4.619734 3.462371 2.175140 2.792505 4.233716 17 O 4.680242 3.740048 2.656001 2.972113 4.153851 18 S 4.928438 4.316370 3.186498 2.797341 3.733911 19 O 4.972281 4.708561 3.883598 3.267038 3.658313 6 7 8 9 10 6 C 0.000000 7 H 4.852060 0.000000 8 H 2.181763 4.765739 0.000000 9 H 3.433918 2.455355 2.495102 0.000000 10 C 4.210037 1.083410 4.583678 2.652378 0.000000 11 C 3.693445 3.971953 5.319040 4.652991 2.903570 12 H 2.133012 5.570627 4.306368 5.003654 4.634080 13 H 1.090036 5.912894 2.463017 4.304629 5.298223 14 H 4.026352 5.046981 5.919440 5.591142 3.983990 15 H 4.606244 3.766483 6.020610 4.952759 2.736470 16 H 4.935099 1.807981 5.574592 3.718896 1.086743 17 O 4.848815 2.577282 5.608815 4.102968 2.131544 18 S 4.669550 3.854820 5.915363 4.954719 3.149824 19 O 4.485991 4.888490 5.866038 5.448938 4.220512 11 12 13 14 15 11 C 0.000000 12 H 2.654814 0.000000 13 H 4.589344 2.490368 0.000000 14 H 1.083828 2.415166 4.741168 0.000000 15 H 1.082545 3.703042 5.557459 1.804557 0.000000 16 H 2.702420 4.939066 6.019060 3.739833 2.146400 17 O 2.877411 4.755598 5.845672 3.695843 2.817764 18 S 2.351906 4.027980 5.545308 2.796324 2.591161 19 O 3.060112 3.751437 5.152952 3.150625 3.657220 16 17 18 19 16 H 0.000000 17 O 2.133800 0.000000 18 S 3.040016 1.444499 0.000000 19 O 4.326820 2.624198 1.423297 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815272 0.091135 0.736046 2 6 0 -2.003259 1.140299 0.480483 3 6 0 -0.791293 0.997025 -0.325673 4 6 0 -0.472712 -0.328223 -0.857490 5 6 0 -1.370867 -1.428422 -0.506760 6 6 0 -2.483070 -1.229065 0.235177 7 1 0 -0.048243 2.965214 0.086391 8 1 0 -3.725658 0.197254 1.322228 9 1 0 -2.226065 2.137468 0.861438 10 6 0 0.059171 2.049194 -0.482070 11 6 0 0.670516 -0.571848 -1.571616 12 1 0 -1.104756 -2.419034 -0.875662 13 1 0 -3.158445 -2.047918 0.483223 14 1 0 0.922221 -1.578516 -1.884583 15 1 0 1.212539 0.186656 -2.121875 16 1 0 0.856354 2.100994 -1.218838 17 8 0 1.736778 1.147173 0.474733 18 16 0 2.080812 -0.242387 0.281485 19 8 0 1.915695 -1.395235 1.099684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6612396 0.8048555 0.6785113 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5694045886 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999568 0.022068 -0.002009 0.019305 Ang= 3.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.513732147016E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001037438 -0.000857347 -0.000581300 2 6 -0.001710619 0.000606408 -0.000729068 3 6 0.003215361 -0.000715652 0.001737328 4 6 0.001693455 0.000553222 0.002968427 5 6 -0.001218571 -0.000739183 -0.000335424 6 6 0.000880272 0.000461345 -0.000585643 7 1 0.000459353 0.000449630 0.000925519 8 1 0.000029263 -0.000046391 0.000012599 9 1 0.000025147 -0.000022419 0.000083036 10 6 -0.002567533 0.001981078 0.000825612 11 6 0.000812488 -0.002280795 -0.001338701 12 1 0.000128709 0.000038369 0.000108787 13 1 0.000054894 0.000014345 0.000025803 14 1 -0.000601794 -0.000004425 0.001348314 15 1 0.000140107 0.000669540 -0.001307289 16 1 0.001731446 -0.000207993 -0.000191830 17 8 -0.002682989 -0.000419648 -0.003238064 18 16 -0.001804303 -0.000115370 0.000268291 19 8 0.000377874 0.000635285 0.000003600 ------------------------------------------------------------------- Cartesian Forces: Max 0.003238064 RMS 0.001218663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003378671 RMS 0.000683664 Search for a saddle point. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01711 -0.00038 0.00362 0.00793 0.00932 Eigenvalues --- 0.01139 0.01280 0.01575 0.01801 0.01953 Eigenvalues --- 0.02061 0.02337 0.02565 0.02819 0.02853 Eigenvalues --- 0.03028 0.03199 0.03999 0.04747 0.05791 Eigenvalues --- 0.06096 0.07588 0.08664 0.09875 0.10167 Eigenvalues --- 0.10910 0.11238 0.11360 0.11518 0.13524 Eigenvalues --- 0.15221 0.15580 0.16938 0.23448 0.23998 Eigenvalues --- 0.24743 0.25178 0.26378 0.26452 0.27582 Eigenvalues --- 0.28096 0.31601 0.32506 0.42702 0.46454 Eigenvalues --- 0.49250 0.52857 0.53261 0.60115 0.61344 Eigenvalues --- 0.72597 Eigenvectors required to have negative eigenvalues: R15 R18 D28 D31 D21 1 -0.68285 -0.39166 -0.24494 -0.23381 0.20797 D18 A24 D39 A30 D29 1 0.18954 0.15825 0.12247 0.10480 -0.10317 RFO step: Lambda0=3.497383654D-04 Lambda=-1.47100447D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.862 Iteration 1 RMS(Cart)= 0.10866848 RMS(Int)= 0.01340927 Iteration 2 RMS(Cart)= 0.01398026 RMS(Int)= 0.00220401 Iteration 3 RMS(Cart)= 0.00023859 RMS(Int)= 0.00219176 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00219176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55318 0.00147 0.00000 -0.00455 -0.00514 2.54803 R2 2.74118 -0.00008 0.00000 0.00175 0.00085 2.74203 R3 2.05596 0.00000 0.00000 0.00015 0.00015 2.05611 R4 2.76396 -0.00004 0.00000 0.00111 0.00138 2.76534 R5 2.06068 -0.00003 0.00000 -0.00085 -0.00085 2.05983 R6 2.76482 0.00039 0.00000 0.00192 0.00317 2.76799 R7 2.57365 0.00264 0.00000 0.01229 0.01197 2.58562 R8 2.76452 0.00035 0.00000 0.00113 0.00169 2.76621 R9 2.58851 0.00064 0.00000 0.01038 0.01105 2.59956 R10 2.55442 0.00115 0.00000 -0.00384 -0.00416 2.55027 R11 2.05990 -0.00004 0.00000 -0.00156 -0.00156 2.05834 R12 2.05987 0.00002 0.00000 0.00042 0.00042 2.06029 R13 2.04735 0.00015 0.00000 -0.00189 -0.00189 2.04546 R14 2.05365 -0.00139 0.00000 0.01491 0.01491 2.06856 R15 4.02803 0.00338 0.00000 -0.09172 -0.09196 3.93607 R16 2.04814 0.00013 0.00000 -0.00236 -0.00236 2.04578 R17 2.04571 -0.00058 0.00000 0.01373 0.01373 2.05944 R18 4.44446 0.00176 0.00000 -0.15555 -0.15566 4.28880 R19 2.72971 0.00032 0.00000 0.01670 0.01654 2.74625 R20 2.68964 -0.00030 0.00000 0.01161 0.01161 2.70125 A1 2.09878 -0.00009 0.00000 0.00040 -0.00003 2.09874 A2 2.12832 0.00010 0.00000 0.00031 0.00052 2.12884 A3 2.05606 -0.00001 0.00000 -0.00066 -0.00046 2.05561 A4 2.12492 0.00008 0.00000 0.00160 0.00236 2.12728 A5 2.11907 -0.00003 0.00000 0.00086 0.00048 2.11955 A6 2.03917 -0.00005 0.00000 -0.00252 -0.00291 2.03626 A7 2.05953 -0.00002 0.00000 -0.00317 -0.00310 2.05642 A8 2.10025 0.00016 0.00000 0.01475 0.01140 2.11165 A9 2.12007 -0.00018 0.00000 -0.01842 -0.01881 2.10126 A10 2.04922 0.00017 0.00000 0.00260 0.00076 2.04997 A11 2.13216 -0.00016 0.00000 -0.02074 -0.02182 2.11034 A12 2.09860 -0.00006 0.00000 0.00806 0.00284 2.10143 A13 2.12448 -0.00006 0.00000 -0.00164 -0.00040 2.12409 A14 2.04029 0.00009 0.00000 0.00138 0.00060 2.04089 A15 2.11840 -0.00003 0.00000 0.00038 -0.00042 2.11798 A16 2.10852 -0.00007 0.00000 0.00113 0.00102 2.10954 A17 2.05243 0.00000 0.00000 -0.00056 -0.00052 2.05191 A18 2.12222 0.00007 0.00000 -0.00061 -0.00056 2.12166 A19 2.13062 0.00016 0.00000 0.00984 0.00422 2.13484 A20 2.18066 -0.00057 0.00000 -0.04044 -0.04771 2.13295 A21 1.68403 0.00092 0.00000 0.06408 0.06321 1.74724 A22 1.96942 0.00031 0.00000 0.01723 0.01213 1.98155 A23 1.77246 0.00009 0.00000 -0.01207 -0.00958 1.76288 A24 1.31518 0.00001 0.00000 0.11288 0.11600 1.43118 A25 2.10548 0.00052 0.00000 0.03114 0.02662 2.13209 A26 2.16309 -0.00056 0.00000 -0.06325 -0.06375 2.09934 A27 1.63562 0.00135 0.00000 -0.00001 -0.00248 1.63314 A28 1.96896 -0.00003 0.00000 -0.00750 -0.01102 1.95794 A29 1.79094 0.00019 0.00000 0.10345 0.10448 1.89542 A30 1.57291 -0.00151 0.00000 0.01706 0.01593 1.58884 A31 2.13469 -0.00103 0.00000 -0.06780 -0.07464 2.06005 A32 1.66830 0.00080 0.00000 0.02588 0.01849 1.68679 A33 1.84410 -0.00055 0.00000 0.03657 0.03899 1.88309 A34 2.31128 -0.00033 0.00000 -0.08032 -0.07741 2.23386 D1 0.02531 0.00013 0.00000 -0.00534 -0.00481 0.02050 D2 -3.12381 0.00001 0.00000 -0.01294 -0.01235 -3.13616 D3 -3.12459 0.00012 0.00000 0.00281 0.00293 -3.12166 D4 0.00947 0.00000 0.00000 -0.00478 -0.00460 0.00486 D5 -0.01531 0.00009 0.00000 -0.00675 -0.00683 -0.02215 D6 3.12135 -0.00002 0.00000 -0.01500 -0.01540 3.10595 D7 3.13425 0.00010 0.00000 -0.01458 -0.01426 3.11999 D8 -0.01227 -0.00001 0.00000 -0.02283 -0.02283 -0.03510 D9 -0.00003 -0.00027 0.00000 -0.00006 -0.00042 -0.00045 D10 -3.05515 0.00021 0.00000 0.08924 0.09055 -2.96461 D11 -3.13442 -0.00016 0.00000 0.00719 0.00676 -3.12766 D12 0.09364 0.00033 0.00000 0.09649 0.09773 0.19137 D13 -0.03374 0.00020 0.00000 0.01612 0.01593 -0.01781 D14 -3.08939 0.00088 0.00000 0.15026 0.15012 -2.93927 D15 3.02035 -0.00028 0.00000 -0.07250 -0.07290 2.94745 D16 -0.03530 0.00040 0.00000 0.06163 0.06128 0.02598 D17 0.15666 -0.00113 0.00000 -0.11912 -0.11775 0.03891 D18 -2.90368 0.00035 0.00000 0.09799 0.09553 -2.80815 D19 2.04179 -0.00033 0.00000 -0.08610 -0.08277 1.95902 D20 -2.89542 -0.00064 0.00000 -0.02751 -0.02529 -2.92070 D21 0.32743 0.00085 0.00000 0.18959 0.18799 0.51542 D22 -1.01029 0.00017 0.00000 0.00550 0.00969 -1.00060 D23 0.04464 0.00001 0.00000 -0.02861 -0.02795 0.01670 D24 -3.10180 0.00005 0.00000 -0.00089 -0.00030 -3.10210 D25 3.10203 -0.00066 0.00000 -0.16152 -0.16269 2.93934 D26 -0.04442 -0.00062 0.00000 -0.13380 -0.13504 -0.17946 D27 3.05378 0.00023 0.00000 0.09293 0.09159 -3.13781 D28 -0.43117 -0.00002 0.00000 -0.05233 -0.05232 -0.48349 D29 1.18587 -0.00098 0.00000 -0.03779 -0.04115 1.14472 D30 0.00051 0.00092 0.00000 0.23108 0.22986 0.23037 D31 2.79874 0.00067 0.00000 0.08583 0.08595 2.88469 D32 -1.86741 -0.00029 0.00000 0.10036 0.09712 -1.77028 D33 -0.02072 -0.00015 0.00000 0.02419 0.02362 0.00291 D34 3.12601 -0.00004 0.00000 0.03278 0.03254 -3.12464 D35 3.12594 -0.00019 0.00000 -0.00477 -0.00524 3.12071 D36 -0.01052 -0.00008 0.00000 0.00382 0.00368 -0.00684 D37 0.70517 -0.00008 0.00000 -0.18508 -0.17891 0.52626 D38 2.88097 0.00042 0.00000 -0.15707 -0.15547 2.72550 D39 -1.46738 0.00073 0.00000 -0.12326 -0.12598 -1.59336 D40 -1.10516 0.00020 0.00000 -0.15519 -0.15619 -1.26135 D41 1.28602 -0.00001 0.00000 -0.21633 -0.21672 1.06930 D42 3.03941 -0.00080 0.00000 -0.21056 -0.21168 2.82774 D43 -0.85259 -0.00101 0.00000 -0.27169 -0.27221 -1.12480 D44 1.05951 -0.00042 0.00000 -0.21728 -0.21898 0.84053 D45 -2.83249 -0.00063 0.00000 -0.27842 -0.27951 -3.11201 D46 0.23336 -0.00053 0.00000 0.20417 0.20023 0.43360 D47 -1.81184 -0.00038 0.00000 0.16894 0.17001 -1.64183 Item Value Threshold Converged? Maximum Force 0.003379 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.761362 0.001800 NO RMS Displacement 0.115181 0.001200 NO Predicted change in Energy=-1.091216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764925 0.457619 -0.731935 2 6 0 1.829005 1.304455 -0.257595 3 6 0 0.654884 0.827646 0.474187 4 6 0 0.518417 -0.615878 0.681861 5 6 0 1.558271 -1.479767 0.120475 6 6 0 2.616276 -0.973920 -0.547369 7 1 0 -0.397070 2.703772 0.446351 8 1 0 3.647647 0.811809 -1.260327 9 1 0 1.918563 2.382729 -0.389666 10 6 0 -0.382181 1.670394 0.768092 11 6 0 -0.659238 -1.154979 1.145385 12 1 0 1.428810 -2.553843 0.247015 13 1 0 3.381374 -1.620296 -0.978051 14 1 0 -0.781141 -2.218104 1.309346 15 1 0 -1.325372 -0.562887 1.772585 16 1 0 -1.111451 1.446471 1.553103 17 8 0 -1.869302 0.855838 -0.441600 18 16 0 -1.823299 -0.571048 -0.713315 19 8 0 -1.228600 -1.235237 -1.830674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348361 0.000000 3 C 2.458439 1.463356 0.000000 4 C 2.863217 2.507568 1.464758 0.000000 5 C 2.436407 2.822787 2.503073 1.463815 0.000000 6 C 1.451022 2.427912 2.852416 2.457684 1.349544 7 H 4.053613 2.721955 2.151099 3.451617 4.629422 8 H 1.088047 2.134392 3.459107 3.949995 3.394617 9 H 2.130617 1.090018 2.182065 3.478538 3.912663 10 C 3.691231 2.464810 1.368250 2.458771 3.756098 11 C 4.224890 3.769420 2.471483 1.375630 2.464401 12 H 3.436924 3.911682 3.476355 2.184860 1.089226 13 H 2.181356 3.388669 3.941468 3.458422 2.133123 14 H 4.888855 4.655812 3.469330 2.156320 2.726060 15 H 4.903528 4.190310 2.746058 2.142906 3.447540 16 H 4.607116 3.456166 2.160311 2.769263 4.212209 17 O 4.660358 3.729958 2.685325 3.021476 4.185598 18 S 4.702159 4.130922 3.083488 2.726199 3.599443 19 O 4.474510 4.274759 3.621517 3.122260 3.410781 6 7 8 9 10 6 C 0.000000 7 H 4.857278 0.000000 8 H 2.181940 4.780377 0.000000 9 H 3.432021 2.482770 2.493105 0.000000 10 C 4.208750 1.082409 4.592512 2.672311 0.000000 11 C 3.691502 3.930311 5.310834 4.638623 2.863887 12 H 2.130089 5.569209 4.303827 5.001497 4.625515 13 H 1.090259 5.916344 2.462867 4.302351 5.295470 14 H 4.066672 5.011699 5.949600 5.598456 3.946206 15 H 4.592137 3.645779 5.984919 4.886215 2.624150 16 H 4.915915 1.821002 5.564818 3.719129 1.094632 17 O 4.845576 2.524041 5.577542 4.084362 2.082879 18 S 4.460904 3.755450 5.669458 4.778188 3.048844 19 O 4.061802 4.625157 5.319161 5.007077 3.989073 11 12 13 14 15 11 C 0.000000 12 H 2.669051 0.000000 13 H 4.588251 2.486927 0.000000 14 H 1.082579 2.474904 4.787075 0.000000 15 H 1.089811 3.725156 5.553159 1.802920 0.000000 16 H 2.671755 4.915415 5.999774 3.687496 2.032598 17 O 2.833048 4.793501 5.829976 3.701219 2.685378 18 S 2.269533 3.928093 5.315978 2.808922 2.535291 19 O 3.031096 3.621787 4.703945 3.320538 3.666729 16 17 18 19 16 H 0.000000 17 O 2.214052 0.000000 18 S 3.116691 1.453255 0.000000 19 O 4.319171 2.590873 1.429442 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.700933 0.191187 0.752152 2 6 0 -1.854089 1.210805 0.504539 3 6 0 -0.685142 1.051829 -0.361314 4 6 0 -0.453131 -0.263783 -0.962024 5 6 0 -1.398005 -1.332193 -0.632683 6 6 0 -2.456542 -1.118203 0.176624 7 1 0 0.226036 2.931045 0.153982 8 1 0 -3.580511 0.312533 1.381012 9 1 0 -2.016189 2.200851 0.930766 10 6 0 0.271548 2.026898 -0.439361 11 6 0 0.736996 -0.555224 -1.587337 12 1 0 -1.196197 -2.316366 -1.053504 13 1 0 -3.150106 -1.919417 0.432925 14 1 0 0.928644 -1.519344 -2.040902 15 1 0 1.326396 0.239149 -2.044793 16 1 0 0.976180 2.087392 -1.274858 17 8 0 1.871761 1.041795 0.459123 18 16 0 1.944159 -0.403769 0.328543 19 8 0 1.455113 -1.394724 1.235266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6317183 0.8590954 0.7345428 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3849751135 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999304 -0.007467 0.014795 0.033430 Ang= -4.28 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) = -0.296412670974E-02 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004439297 -0.005453283 -0.000981592 2 6 -0.007077715 0.003310826 0.004548957 3 6 0.003747384 -0.008358081 -0.006221701 4 6 0.006023168 0.003894656 -0.009202389 5 6 -0.005322981 -0.000238442 0.006255596 6 6 0.004278569 0.003724967 -0.003001822 7 1 -0.001824143 -0.000546133 -0.002206201 8 1 -0.000077656 -0.000094093 -0.000355109 9 1 -0.000246743 0.000354186 -0.000313514 10 6 -0.002020359 0.003372538 0.010924108 11 6 -0.000416680 0.002281434 0.006105128 12 1 0.000040211 -0.000255904 0.000603242 13 1 0.000286664 0.000031237 0.000104233 14 1 -0.000852241 0.000335037 -0.003341311 15 1 -0.001219659 -0.002436340 0.000452942 16 1 -0.000766819 0.000452015 -0.006066869 17 8 0.006321280 0.007101156 0.004468260 18 16 -0.005815500 -0.006154980 -0.002176107 19 8 0.000503920 -0.001320796 0.000404150 ------------------------------------------------------------------- Cartesian Forces: Max 0.010924108 RMS 0.004045104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006276378 RMS 0.001901259 Search for a saddle point. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01950 0.00161 0.00550 0.00824 0.00957 Eigenvalues --- 0.01139 0.01434 0.01711 0.01807 0.01971 Eigenvalues --- 0.02087 0.02340 0.02565 0.02822 0.03022 Eigenvalues --- 0.03053 0.03317 0.04109 0.04821 0.05895 Eigenvalues --- 0.06439 0.07819 0.09205 0.09956 0.10415 Eigenvalues --- 0.10910 0.11243 0.11358 0.11705 0.13433 Eigenvalues --- 0.15194 0.15568 0.16557 0.23506 0.24041 Eigenvalues --- 0.24821 0.25215 0.26362 0.26453 0.27581 Eigenvalues --- 0.28096 0.31973 0.32564 0.42787 0.46560 Eigenvalues --- 0.49252 0.52869 0.53222 0.60156 0.61341 Eigenvalues --- 0.72768 Eigenvectors required to have negative eigenvalues: R15 R18 D28 D21 D31 1 -0.68430 -0.40379 -0.23277 0.21878 -0.20250 D18 A24 A30 R19 D29 1 0.18783 0.16865 0.10728 0.09861 -0.09771 RFO step: Lambda0=6.525333339D-04 Lambda=-4.75919313D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05788652 RMS(Int)= 0.00213989 Iteration 2 RMS(Cart)= 0.00249020 RMS(Int)= 0.00091373 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00091371 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54803 0.00599 0.00000 0.01652 0.01634 2.56437 R2 2.74203 -0.00212 0.00000 -0.00679 -0.00704 2.73499 R3 2.05611 0.00008 0.00000 -0.00060 -0.00060 2.05551 R4 2.76534 -0.00337 0.00000 -0.01010 -0.01003 2.75531 R5 2.05983 0.00037 0.00000 0.00060 0.00060 2.06043 R6 2.76799 -0.00426 0.00000 -0.00411 -0.00406 2.76393 R7 2.58562 0.00522 0.00000 0.00086 0.00072 2.58634 R8 2.76621 -0.00305 0.00000 -0.01020 -0.01003 2.75618 R9 2.59956 0.00503 0.00000 -0.00088 -0.00096 2.59860 R10 2.55027 0.00526 0.00000 0.01464 0.01457 2.56484 R11 2.05834 0.00032 0.00000 0.00030 0.00030 2.05864 R12 2.06029 0.00014 0.00000 -0.00035 -0.00035 2.05994 R13 2.04546 0.00016 0.00000 0.00143 0.00143 2.04689 R14 2.06856 -0.00393 0.00000 -0.02675 -0.02675 2.04181 R15 3.93607 -0.00390 0.00000 0.07717 0.07739 4.01347 R16 2.04578 -0.00074 0.00000 -0.00388 -0.00388 2.04190 R17 2.05944 -0.00032 0.00000 -0.01230 -0.01230 2.04714 R18 4.28880 0.00062 0.00000 0.14905 0.14894 4.43774 R19 2.74625 0.00628 0.00000 0.00003 0.00029 2.74654 R20 2.70125 0.00051 0.00000 -0.00546 -0.00546 2.69580 A1 2.09874 -0.00086 0.00000 0.00030 0.00007 2.09881 A2 2.12884 0.00054 0.00000 -0.00324 -0.00313 2.12571 A3 2.05561 0.00032 0.00000 0.00294 0.00305 2.05866 A4 2.12728 -0.00034 0.00000 -0.00448 -0.00438 2.12291 A5 2.11955 0.00027 0.00000 -0.00257 -0.00262 2.11693 A6 2.03626 0.00007 0.00000 0.00706 0.00701 2.04326 A7 2.05642 0.00105 0.00000 0.00429 0.00414 2.06056 A8 2.11165 -0.00157 0.00000 -0.00625 -0.00735 2.10430 A9 2.10126 0.00065 0.00000 0.01054 0.01042 2.11168 A10 2.04997 0.00167 0.00000 0.00492 0.00415 2.05413 A11 2.11034 -0.00182 0.00000 0.00322 0.00233 2.11267 A12 2.10143 0.00043 0.00000 0.00831 0.00678 2.10821 A13 2.12409 -0.00044 0.00000 -0.00361 -0.00335 2.12074 A14 2.04089 -0.00001 0.00000 0.00356 0.00335 2.04424 A15 2.11798 0.00045 0.00000 0.00042 0.00021 2.11820 A16 2.10954 -0.00105 0.00000 -0.00055 -0.00068 2.10886 A17 2.05191 0.00040 0.00000 0.00276 0.00280 2.05471 A18 2.12166 0.00065 0.00000 -0.00210 -0.00206 2.11960 A19 2.13484 -0.00044 0.00000 -0.00406 -0.00757 2.12727 A20 2.13295 0.00233 0.00000 0.03588 0.03184 2.16479 A21 1.74724 0.00018 0.00000 -0.02871 -0.02827 1.71897 A22 1.98155 -0.00075 0.00000 0.00715 0.00344 1.98499 A23 1.76288 -0.00110 0.00000 -0.01272 -0.01224 1.75064 A24 1.43118 -0.00315 0.00000 -0.09700 -0.09553 1.33565 A25 2.13209 -0.00005 0.00000 -0.00377 -0.00484 2.12725 A26 2.09934 0.00101 0.00000 0.03606 0.03578 2.13513 A27 1.63314 0.00248 0.00000 0.02506 0.02524 1.65838 A28 1.95794 -0.00048 0.00000 0.00619 0.00349 1.96143 A29 1.89542 -0.00288 0.00000 -0.06389 -0.06343 1.83199 A30 1.58884 -0.00070 0.00000 -0.04458 -0.04545 1.54338 A31 2.06005 0.00276 0.00000 0.06021 0.06004 2.12009 A32 1.68679 -0.00331 0.00000 -0.04495 -0.04597 1.64082 A33 1.88309 -0.00091 0.00000 -0.03457 -0.03387 1.84922 A34 2.23386 0.00095 0.00000 0.02409 0.02263 2.25649 D1 0.02050 -0.00006 0.00000 -0.00410 -0.00402 0.01648 D2 -3.13616 -0.00031 0.00000 -0.00355 -0.00328 -3.13944 D3 -3.12166 0.00003 0.00000 -0.00735 -0.00742 -3.12908 D4 0.00486 -0.00022 0.00000 -0.00680 -0.00668 -0.00182 D5 -0.02215 0.00024 0.00000 0.01865 0.01848 -0.00366 D6 3.10595 0.00037 0.00000 0.02727 0.02717 3.13312 D7 3.11999 0.00015 0.00000 0.02176 0.02176 -3.14144 D8 -0.03510 0.00029 0.00000 0.03039 0.03045 -0.00466 D9 -0.00045 -0.00044 0.00000 -0.02857 -0.02845 -0.02890 D10 -2.96461 -0.00128 0.00000 -0.08406 -0.08341 -3.04802 D11 -3.12766 -0.00020 0.00000 -0.02902 -0.02908 3.12644 D12 0.19137 -0.00104 0.00000 -0.08451 -0.08405 0.10732 D13 -0.01781 0.00076 0.00000 0.04597 0.04587 0.02806 D14 -2.93927 -0.00071 0.00000 -0.03837 -0.03825 -2.97752 D15 2.94745 0.00135 0.00000 0.09933 0.09919 3.04664 D16 0.02598 -0.00012 0.00000 0.01500 0.01507 0.04106 D17 0.03891 0.00264 0.00000 0.07591 0.07611 0.11503 D18 -2.80815 -0.00209 0.00000 -0.09112 -0.09208 -2.90023 D19 1.95902 0.00121 0.00000 0.03703 0.03763 1.99664 D20 -2.92070 0.00175 0.00000 0.01969 0.02023 -2.90047 D21 0.51542 -0.00298 0.00000 -0.14734 -0.14797 0.36745 D22 -1.00060 0.00033 0.00000 -0.01919 -0.01826 -1.01886 D23 0.01670 -0.00064 0.00000 -0.03360 -0.03336 -0.01666 D24 -3.10210 -0.00079 0.00000 -0.05169 -0.05164 3.12944 D25 2.93934 0.00052 0.00000 0.04961 0.04995 2.98929 D26 -0.17946 0.00036 0.00000 0.03152 0.03166 -0.14780 D27 -3.13781 -0.00083 0.00000 -0.06149 -0.06191 3.08347 D28 -0.48349 0.00022 0.00000 0.03424 0.03418 -0.44931 D29 1.14472 0.00096 0.00000 0.00065 -0.00021 1.14451 D30 0.23037 -0.00248 0.00000 -0.14785 -0.14827 0.08210 D31 2.88469 -0.00143 0.00000 -0.05212 -0.05218 2.83251 D32 -1.77028 -0.00069 0.00000 -0.08571 -0.08658 -1.85686 D33 0.00291 0.00017 0.00000 0.00121 0.00114 0.00405 D34 -3.12464 0.00003 0.00000 -0.00780 -0.00791 -3.13255 D35 3.12071 0.00032 0.00000 0.02013 0.02024 3.14095 D36 -0.00684 0.00019 0.00000 0.01112 0.01119 0.00435 D37 0.52626 0.00136 0.00000 0.04754 0.04991 0.57616 D38 2.72550 0.00055 0.00000 0.02793 0.02789 2.75339 D39 -1.59336 -0.00061 0.00000 0.02138 0.02100 -1.57237 D40 -1.26135 0.00151 0.00000 0.06054 0.05940 -1.20196 D41 1.06930 0.00033 0.00000 0.04709 0.04763 1.11693 D42 2.82774 0.00135 0.00000 0.07355 0.07339 2.90112 D43 -1.12480 0.00017 0.00000 0.06011 0.06162 -1.06318 D44 0.84053 0.00260 0.00000 0.09447 0.09247 0.93299 D45 -3.11201 0.00143 0.00000 0.08102 0.08070 -3.03131 D46 0.43360 -0.00237 0.00000 -0.06799 -0.06812 0.36548 D47 -1.64183 0.00154 0.00000 0.00942 0.01038 -1.63145 Item Value Threshold Converged? Maximum Force 0.006276 0.000450 NO RMS Force 0.001901 0.000300 NO Maximum Displacement 0.373451 0.001800 NO RMS Displacement 0.058658 0.001200 NO Predicted change in Energy=-2.471666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.792557 0.461048 -0.723756 2 6 0 1.833815 1.307852 -0.270760 3 6 0 0.661708 0.822002 0.447587 4 6 0 0.521948 -0.621141 0.640003 5 6 0 1.585589 -1.479075 0.130233 6 6 0 2.661402 -0.965634 -0.518721 7 1 0 -0.357285 2.712397 0.469993 8 1 0 3.673633 0.821666 -1.249883 9 1 0 1.914433 2.385232 -0.417678 10 6 0 -0.344541 1.680520 0.799102 11 6 0 -0.641896 -1.161241 1.134690 12 1 0 1.477740 -2.551443 0.288839 13 1 0 3.451665 -1.608513 -0.906601 14 1 0 -0.779284 -2.228508 1.232673 15 1 0 -1.319650 -0.598491 1.765172 16 1 0 -1.125243 1.439962 1.506258 17 8 0 -1.885153 0.873858 -0.420112 18 16 0 -1.954697 -0.547962 -0.713334 19 8 0 -1.426222 -1.267758 -1.825839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357008 0.000000 3 C 2.458221 1.458049 0.000000 4 C 2.861230 2.504296 1.462607 0.000000 5 C 2.439292 2.826548 2.499845 1.458509 0.000000 6 C 1.447295 2.432103 2.850995 2.457352 1.357253 7 H 4.051557 2.705989 2.147659 3.451728 4.632346 8 H 1.087727 2.140092 3.457325 3.947972 3.399715 9 H 2.137117 1.090335 2.182129 3.477927 3.916785 10 C 3.694265 2.455345 1.368631 2.464499 3.762422 11 C 4.228607 3.768402 2.470779 1.375121 2.464070 12 H 3.439359 3.915878 3.474369 2.182412 1.089385 13 H 2.179664 3.395132 3.940189 3.456896 2.138696 14 H 4.880510 4.646982 3.463875 2.151300 2.714709 15 H 4.922158 4.209929 2.771212 2.158240 3.448023 16 H 4.613068 3.454167 2.166992 2.777009 4.214597 17 O 4.705698 3.747183 2.691114 3.025393 4.229092 18 S 4.853312 4.241785 3.173344 2.823233 3.756620 19 O 4.690571 4.436201 3.727602 3.208404 3.597482 6 7 8 9 10 6 C 0.000000 7 H 4.859829 0.000000 8 H 2.180288 4.772959 0.000000 9 H 3.434600 2.460833 2.496415 0.000000 10 C 4.215979 1.083165 4.591481 2.660852 0.000000 11 C 3.699163 3.940545 5.314312 4.639195 2.876915 12 H 2.137287 5.577467 4.308999 5.006058 4.635794 13 H 1.090073 5.922277 2.464322 4.307217 5.304558 14 H 4.062087 5.017202 5.940970 5.591633 3.956954 15 H 4.604317 3.683153 6.003356 4.911897 2.660455 16 H 4.922003 1.811822 5.568466 3.719502 1.080478 17 O 4.905570 2.550862 5.620619 4.089146 2.123835 18 S 4.639040 3.818630 5.817376 4.864279 3.137865 19 O 4.302151 4.717532 5.541294 5.146574 4.093005 11 12 13 14 15 11 C 0.000000 12 H 2.672262 0.000000 13 H 4.596103 2.492904 0.000000 14 H 1.080526 2.467644 4.781403 0.000000 15 H 1.083302 3.717388 5.560932 1.797917 0.000000 16 H 2.671692 4.918225 6.005262 3.694889 2.064006 17 O 2.846880 4.852252 5.905969 3.685013 2.695008 18 S 2.348350 4.098769 5.512791 2.827149 2.559067 19 O 3.064514 3.814801 4.975429 3.270484 3.654399 16 17 18 19 16 H 0.000000 17 O 2.146820 0.000000 18 S 3.092963 1.453406 0.000000 19 O 4.304091 2.602538 1.426555 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749962 0.167506 0.782307 2 6 0 -1.894442 1.189726 0.528102 3 6 0 -0.736034 1.019332 -0.340784 4 6 0 -0.492662 -0.305326 -0.911110 5 6 0 -1.447920 -1.362867 -0.600729 6 6 0 -2.517302 -1.138890 0.204500 7 1 0 0.122889 2.939664 0.091670 8 1 0 -3.621270 0.294745 1.420888 9 1 0 -2.052328 2.180064 0.956042 10 6 0 0.172385 2.031168 -0.496065 11 6 0 0.676465 -0.586336 -1.578293 12 1 0 -1.264117 -2.342782 -1.039754 13 1 0 -3.226004 -1.932217 0.442477 14 1 0 0.893175 -1.574167 -1.958768 15 1 0 1.263981 0.181795 -2.066497 16 1 0 0.922367 2.056492 -1.273445 17 8 0 1.849273 1.087798 0.403252 18 16 0 2.052659 -0.348257 0.309604 19 8 0 1.657676 -1.377468 1.215017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6421945 0.8163178 0.7000074 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3202811568 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 0.007709 -0.011120 -0.010523 Ang= 1.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.503820581753E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002675450 0.003163839 0.001219000 2 6 0.003733253 -0.002211336 -0.001689908 3 6 -0.002294369 0.000698758 0.000450441 4 6 -0.003926845 -0.000306427 0.000677475 5 6 0.003475214 0.000820702 -0.001889000 6 6 -0.002939054 -0.002072481 0.001905613 7 1 -0.000348196 0.000240775 0.000385232 8 1 -0.000081649 0.000022348 -0.000004941 9 1 -0.000054938 -0.000141796 -0.000201184 10 6 0.003699473 -0.000217594 -0.000980647 11 6 0.003516540 0.000528173 0.000072573 12 1 0.000004826 0.000083121 -0.000188805 13 1 0.000045652 0.000021099 0.000249101 14 1 0.000083489 -0.000442578 -0.000893851 15 1 -0.000742847 -0.000076636 0.000055466 16 1 -0.001561297 -0.000290000 0.001326140 17 8 -0.000536124 -0.001704302 -0.002318264 18 16 0.001408538 0.002317228 0.001701824 19 8 -0.000806217 -0.000432894 0.000123736 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926845 RMS 0.001614145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003933914 RMS 0.000767214 Search for a saddle point. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01891 0.00265 0.00420 0.00779 0.00955 Eigenvalues --- 0.01140 0.01487 0.01762 0.01820 0.01988 Eigenvalues --- 0.02055 0.02341 0.02566 0.02826 0.03045 Eigenvalues --- 0.03255 0.03390 0.04188 0.04949 0.05782 Eigenvalues --- 0.06384 0.07665 0.08879 0.09955 0.10287 Eigenvalues --- 0.10910 0.11250 0.11371 0.11715 0.13567 Eigenvalues --- 0.15224 0.15608 0.16818 0.23596 0.24227 Eigenvalues --- 0.24790 0.25205 0.26374 0.26457 0.27585 Eigenvalues --- 0.28097 0.32238 0.32916 0.42861 0.46508 Eigenvalues --- 0.49251 0.52897 0.53257 0.60204 0.61413 Eigenvalues --- 0.73061 Eigenvectors required to have negative eigenvalues: R15 R18 D21 D28 D18 1 -0.69211 -0.45159 0.22362 -0.21286 0.17281 A24 D31 A30 R19 D45 1 0.16094 -0.16084 0.13031 0.10320 -0.09612 RFO step: Lambda0=1.726354105D-04 Lambda=-1.06179027D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04274684 RMS(Int)= 0.00210332 Iteration 2 RMS(Cart)= 0.00215688 RMS(Int)= 0.00060864 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00060863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56437 -0.00393 0.00000 -0.01289 -0.01286 2.55151 R2 2.73499 0.00083 0.00000 0.00471 0.00484 2.73983 R3 2.05551 -0.00006 0.00000 0.00034 0.00034 2.05585 R4 2.75531 0.00095 0.00000 0.00580 0.00570 2.76101 R5 2.06043 -0.00012 0.00000 0.00053 0.00053 2.06097 R6 2.76393 0.00026 0.00000 -0.00663 -0.00660 2.75733 R7 2.58634 -0.00144 0.00000 -0.00222 -0.00258 2.58376 R8 2.75618 0.00070 0.00000 0.00675 0.00673 2.76291 R9 2.59860 -0.00303 0.00000 -0.00454 -0.00401 2.59459 R10 2.56484 -0.00367 0.00000 -0.01214 -0.01203 2.55280 R11 2.05864 -0.00011 0.00000 0.00060 0.00060 2.05924 R12 2.05994 -0.00007 0.00000 0.00041 0.00041 2.06035 R13 2.04689 0.00012 0.00000 0.00180 0.00180 2.04869 R14 2.04181 0.00206 0.00000 0.01365 0.01365 2.05546 R15 4.01347 0.00086 0.00000 -0.07496 -0.07515 3.93831 R16 2.04190 0.00035 0.00000 0.00722 0.00722 2.04912 R17 2.04714 0.00046 0.00000 0.00402 0.00402 2.05116 R18 4.43774 -0.00047 0.00000 -0.07084 -0.07080 4.36693 R19 2.74654 -0.00173 0.00000 -0.00092 -0.00102 2.74552 R20 2.69580 -0.00018 0.00000 0.00076 0.00076 2.69656 A1 2.09881 0.00035 0.00000 -0.00102 -0.00108 2.09773 A2 2.12571 -0.00023 0.00000 0.00318 0.00321 2.12892 A3 2.05866 -0.00013 0.00000 -0.00217 -0.00214 2.05652 A4 2.12291 0.00016 0.00000 0.00185 0.00156 2.12447 A5 2.11693 -0.00015 0.00000 0.00147 0.00161 2.11854 A6 2.04326 -0.00001 0.00000 -0.00329 -0.00315 2.04011 A7 2.06056 -0.00053 0.00000 -0.00029 -0.00013 2.06043 A8 2.10430 0.00013 0.00000 -0.00556 -0.00465 2.09964 A9 2.11168 0.00040 0.00000 0.00517 0.00405 2.11573 A10 2.05413 -0.00048 0.00000 -0.00407 -0.00428 2.04985 A11 2.11267 0.00071 0.00000 0.01640 0.01613 2.12880 A12 2.10821 -0.00021 0.00000 -0.01103 -0.01063 2.09758 A13 2.12074 0.00012 0.00000 0.00295 0.00281 2.12355 A14 2.04424 0.00002 0.00000 -0.00321 -0.00316 2.04108 A15 2.11820 -0.00014 0.00000 0.00030 0.00035 2.11855 A16 2.10886 0.00037 0.00000 -0.00008 -0.00006 2.10880 A17 2.05471 -0.00014 0.00000 -0.00248 -0.00250 2.05222 A18 2.11960 -0.00023 0.00000 0.00258 0.00257 2.12217 A19 2.12727 0.00048 0.00000 0.01116 0.01163 2.13889 A20 2.16479 -0.00010 0.00000 -0.00208 -0.00263 2.16216 A21 1.71897 -0.00063 0.00000 -0.02548 -0.02696 1.69201 A22 1.98499 -0.00037 0.00000 -0.01174 -0.01186 1.97313 A23 1.75064 0.00015 0.00000 -0.01153 -0.01047 1.74017 A24 1.33565 0.00034 0.00000 0.06046 0.06073 1.39639 A25 2.12725 0.00014 0.00000 -0.01482 -0.01476 2.11250 A26 2.13513 0.00008 0.00000 0.00945 0.00949 2.14462 A27 1.65838 -0.00062 0.00000 0.00320 0.00214 1.66052 A28 1.96143 0.00004 0.00000 0.00235 0.00232 1.96375 A29 1.83199 0.00003 0.00000 -0.00457 -0.00382 1.82817 A30 1.54338 -0.00009 0.00000 0.01212 0.01207 1.55545 A31 2.12009 -0.00062 0.00000 -0.00102 -0.00412 2.11597 A32 1.64082 0.00105 0.00000 0.05201 0.04910 1.68992 A33 1.84922 -0.00026 0.00000 -0.01859 -0.01907 1.83015 A34 2.25649 -0.00007 0.00000 0.01057 0.01127 2.26776 D1 0.01648 0.00003 0.00000 0.00602 0.00610 0.02258 D2 -3.13944 0.00006 0.00000 0.00850 0.00856 -3.13088 D3 -3.12908 0.00003 0.00000 0.00375 0.00378 -3.12531 D4 -0.00182 0.00006 0.00000 0.00623 0.00624 0.00442 D5 -0.00366 0.00007 0.00000 0.01809 0.01810 0.01444 D6 3.13312 0.00010 0.00000 0.02114 0.02107 -3.12899 D7 -3.14144 0.00007 0.00000 0.02026 0.02032 -3.12112 D8 -0.00466 0.00010 0.00000 0.02331 0.02329 0.01864 D9 -0.02890 -0.00006 0.00000 -0.02894 -0.02907 -0.05797 D10 -3.04802 -0.00014 0.00000 -0.02308 -0.02290 -3.07092 D11 3.12644 -0.00009 0.00000 -0.03135 -0.03146 3.09498 D12 0.10732 -0.00017 0.00000 -0.02549 -0.02529 0.08203 D13 0.02806 -0.00002 0.00000 0.02807 0.02805 0.05611 D14 -2.97752 -0.00016 0.00000 0.01824 0.01838 -2.95914 D15 3.04664 0.00005 0.00000 0.02140 0.02118 3.06782 D16 0.04106 -0.00009 0.00000 0.01157 0.01151 0.05257 D17 0.11503 -0.00005 0.00000 -0.01852 -0.01823 0.09679 D18 -2.90023 -0.00015 0.00000 0.00952 0.00927 -2.89096 D19 1.99664 -0.00014 0.00000 -0.04660 -0.04609 1.95055 D20 -2.90047 -0.00007 0.00000 -0.01208 -0.01155 -2.91202 D21 0.36745 -0.00017 0.00000 0.01596 0.01596 0.38341 D22 -1.01886 -0.00016 0.00000 -0.04016 -0.03940 -1.05826 D23 -0.01666 0.00010 0.00000 -0.00555 -0.00546 -0.02212 D24 3.12944 -0.00001 0.00000 -0.01382 -0.01371 3.11573 D25 2.98929 0.00032 0.00000 0.00650 0.00621 2.99550 D26 -0.14780 0.00021 0.00000 -0.00177 -0.00203 -0.14984 D27 3.08347 -0.00052 0.00000 -0.04080 -0.04126 3.04220 D28 -0.44931 0.00032 0.00000 -0.04990 -0.05005 -0.49935 D29 1.14451 -0.00017 0.00000 -0.03250 -0.03324 1.11127 D30 0.08210 -0.00065 0.00000 -0.05157 -0.05176 0.03033 D31 2.83251 0.00018 0.00000 -0.06066 -0.06055 2.77196 D32 -1.85686 -0.00030 0.00000 -0.04327 -0.04374 -1.90060 D33 0.00405 -0.00013 0.00000 -0.01792 -0.01802 -0.01397 D34 -3.13255 -0.00017 0.00000 -0.02106 -0.02110 3.12953 D35 3.14095 -0.00002 0.00000 -0.00931 -0.00942 3.13153 D36 0.00435 -0.00006 0.00000 -0.01245 -0.01250 -0.00815 D37 0.57616 -0.00008 0.00000 0.13162 0.13039 0.70655 D38 2.75339 0.00027 0.00000 0.13164 0.13133 2.88472 D39 -1.57237 -0.00011 0.00000 0.12762 0.12719 -1.44517 D40 -1.20196 0.00030 0.00000 0.10387 0.10395 -1.09801 D41 1.11693 0.00060 0.00000 0.13247 0.13210 1.24902 D42 2.90112 0.00038 0.00000 0.11992 0.12010 3.02122 D43 -1.06318 0.00068 0.00000 0.14852 0.14824 -0.91494 D44 0.93299 0.00035 0.00000 0.11448 0.11466 1.04765 D45 -3.03131 0.00066 0.00000 0.14308 0.14281 -2.88850 D46 0.36548 -0.00027 0.00000 -0.12292 -0.12510 0.24038 D47 -1.63145 -0.00086 0.00000 -0.15063 -0.15125 -1.78270 Item Value Threshold Converged? Maximum Force 0.003934 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.199761 0.001800 NO RMS Displacement 0.042787 0.001200 NO Predicted change in Energy=-5.634147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790989 0.467391 -0.720192 2 6 0 1.827760 1.307028 -0.284025 3 6 0 0.657182 0.821740 0.443265 4 6 0 0.512316 -0.618399 0.627739 5 6 0 1.589982 -1.473113 0.132006 6 6 0 2.669709 -0.960068 -0.497172 7 1 0 -0.351447 2.724460 0.488901 8 1 0 3.671558 0.825806 -1.249040 9 1 0 1.894330 2.382895 -0.449922 10 6 0 -0.340763 1.685830 0.799462 11 6 0 -0.646710 -1.176977 1.107082 12 1 0 1.485092 -2.545260 0.296182 13 1 0 3.477865 -1.597638 -0.856502 14 1 0 -0.771599 -2.253151 1.152436 15 1 0 -1.321257 -0.651728 1.775853 16 1 0 -1.117946 1.449564 1.522829 17 8 0 -1.801879 0.922804 -0.475788 18 16 0 -1.952732 -0.507976 -0.678112 19 8 0 -1.531931 -1.328437 -1.767137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350201 0.000000 3 C 2.456080 1.461063 0.000000 4 C 2.861505 2.503792 1.459116 0.000000 5 C 2.436025 2.821135 2.496667 1.462070 0.000000 6 C 1.449857 2.427763 2.847723 2.456931 1.350885 7 H 4.053538 2.712097 2.154009 3.455441 4.638549 8 H 1.087907 2.135982 3.456931 3.948270 3.394889 9 H 2.132181 1.090616 2.183008 3.475498 3.911529 10 C 3.688063 2.453553 1.367268 2.463068 3.761940 11 C 4.226187 3.772063 2.477026 1.372997 2.457898 12 H 3.437216 3.910778 3.470412 2.183807 1.089705 13 H 2.180533 3.389345 3.936882 3.457797 2.134656 14 H 4.857995 4.636265 3.464000 2.143865 2.688271 15 H 4.938951 4.242184 2.803769 2.163623 3.442704 16 H 4.612546 3.458644 2.170415 2.781262 4.220107 17 O 4.621858 3.654952 2.627138 2.991417 4.196969 18 S 4.843140 4.212085 3.136444 2.791756 3.760133 19 O 4.796741 4.520267 3.781713 3.227775 3.657050 6 7 8 9 10 6 C 0.000000 7 H 4.865745 0.000000 8 H 2.181365 4.775970 0.000000 9 H 3.432032 2.457961 2.494324 0.000000 10 C 4.212479 1.084119 4.586362 2.653771 0.000000 11 C 3.690436 3.961129 5.311298 4.642611 2.895496 12 H 2.132033 5.583902 4.304931 5.001086 4.635640 13 H 1.090288 5.929103 2.462658 4.303200 5.301443 14 H 4.029376 5.039188 5.915125 5.582800 3.978163 15 H 4.603208 3.741045 6.021734 4.950051 2.716410 16 H 4.922709 1.811598 5.568813 3.719767 1.087702 17 O 4.851882 2.506061 5.528638 3.974229 2.084066 18 S 4.648020 3.791395 5.808405 4.817582 3.097491 19 O 4.404803 4.786358 5.655571 5.219991 4.134261 11 12 13 14 15 11 C 0.000000 12 H 2.659763 0.000000 13 H 4.587454 2.489540 0.000000 14 H 1.084345 2.431286 4.745889 0.000000 15 H 1.085428 3.694656 5.554782 1.804253 0.000000 16 H 2.700672 4.923321 6.005675 3.737279 2.126214 17 O 2.872103 4.840205 5.862872 3.714738 2.789271 18 S 2.310882 4.113200 5.541712 2.791347 2.537985 19 O 3.011261 3.852320 5.098998 3.155488 3.613183 16 17 18 19 16 H 0.000000 17 O 2.177088 0.000000 18 S 3.061531 1.452867 0.000000 19 O 4.325800 2.609318 1.426957 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.750749 0.180329 0.778901 2 6 0 -1.894180 1.187170 0.503942 3 6 0 -0.737544 0.995316 -0.367889 4 6 0 -0.482611 -0.345179 -0.884709 5 6 0 -1.447673 -1.391285 -0.550098 6 6 0 -2.522921 -1.141542 0.228594 7 1 0 0.099256 2.949589 -0.020994 8 1 0 -3.621481 0.322310 1.415462 9 1 0 -2.041349 2.186395 0.915444 10 6 0 0.156782 2.011331 -0.561064 11 6 0 0.685367 -0.664890 -1.531805 12 1 0 -1.262616 -2.383515 -0.960816 13 1 0 -3.247754 -1.919954 0.468221 14 1 0 0.898583 -1.685730 -1.828841 15 1 0 1.266334 0.060935 -2.091991 16 1 0 0.901300 2.021255 -1.353963 17 8 0 1.759698 1.129259 0.436904 18 16 0 2.045605 -0.288410 0.298001 19 8 0 1.770204 -1.369785 1.187376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6535862 0.8201685 0.6982999 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6298875789 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.013211 -0.001990 -0.005782 Ang= 1.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.529301721355E-02 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002785041 -0.003103214 -0.001183255 2 6 -0.003153521 0.002237692 0.002013451 3 6 0.002873693 -0.001322999 -0.000901956 4 6 0.004199695 0.000924457 -0.001272357 5 6 -0.003325986 -0.001049029 0.001693618 6 6 0.003200836 0.001955378 -0.001664501 7 1 0.000293703 -0.000492529 -0.000266930 8 1 0.000036575 -0.000031604 -0.000063238 9 1 -0.000059893 0.000045604 0.000086074 10 6 -0.004308316 0.000925128 0.001096323 11 6 -0.003436047 -0.000109158 0.001238533 12 1 -0.000125445 -0.000078017 -0.000121892 13 1 -0.000024315 0.000001414 -0.000142684 14 1 -0.000197445 0.000554138 0.000343981 15 1 0.000448859 -0.000405277 -0.000474630 16 1 0.000913790 0.000054301 -0.001073640 17 8 0.000372998 0.001747284 0.001518596 18 16 -0.000325677 -0.001655290 -0.000681808 19 8 -0.000168547 -0.000198276 -0.000143686 ------------------------------------------------------------------- Cartesian Forces: Max 0.004308316 RMS 0.001605845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004034120 RMS 0.000823935 Search for a saddle point. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02160 0.00306 0.00542 0.00782 0.00982 Eigenvalues --- 0.01143 0.01472 0.01752 0.01807 0.01977 Eigenvalues --- 0.02087 0.02342 0.02566 0.02825 0.03049 Eigenvalues --- 0.03205 0.03425 0.04202 0.04946 0.05813 Eigenvalues --- 0.06336 0.07632 0.08869 0.09992 0.10309 Eigenvalues --- 0.10910 0.11252 0.11372 0.11680 0.13605 Eigenvalues --- 0.15225 0.15610 0.16830 0.23608 0.24276 Eigenvalues --- 0.24785 0.25210 0.26374 0.26457 0.27582 Eigenvalues --- 0.28097 0.32083 0.33061 0.42852 0.46503 Eigenvalues --- 0.49253 0.52864 0.53243 0.60172 0.61393 Eigenvalues --- 0.73047 Eigenvectors required to have negative eigenvalues: R15 R18 D21 D28 D18 1 -0.69454 -0.45984 0.22707 -0.20116 0.17056 A24 D31 D39 R19 A30 1 0.15711 -0.15472 0.13436 0.10490 0.10155 RFO step: Lambda0=1.367000372D-04 Lambda=-3.96223149D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03050793 RMS(Int)= 0.00027607 Iteration 2 RMS(Cart)= 0.00039431 RMS(Int)= 0.00006520 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55151 0.00403 0.00000 0.00799 0.00802 2.55953 R2 2.73983 -0.00076 0.00000 -0.00282 -0.00276 2.73708 R3 2.05585 0.00005 0.00000 -0.00022 -0.00022 2.05563 R4 2.76101 -0.00062 0.00000 -0.00302 -0.00305 2.75796 R5 2.06097 0.00003 0.00000 -0.00067 -0.00067 2.06030 R6 2.75733 -0.00067 0.00000 0.00450 0.00439 2.76172 R7 2.58376 0.00272 0.00000 0.00304 0.00302 2.58678 R8 2.76291 -0.00031 0.00000 -0.00294 -0.00297 2.75994 R9 2.59459 0.00355 0.00000 0.00154 0.00151 2.59610 R10 2.55280 0.00369 0.00000 0.00732 0.00735 2.56016 R11 2.05924 0.00007 0.00000 -0.00038 -0.00038 2.05886 R12 2.06035 0.00003 0.00000 -0.00043 -0.00043 2.05991 R13 2.04869 -0.00040 0.00000 -0.00167 -0.00167 2.04701 R14 2.05546 -0.00138 0.00000 -0.00581 -0.00581 2.04965 R15 3.93831 -0.00077 0.00000 0.04508 0.04506 3.98337 R16 2.04912 -0.00051 0.00000 -0.00309 -0.00309 2.04603 R17 2.05116 -0.00077 0.00000 -0.00344 -0.00344 2.04772 R18 4.36693 0.00013 0.00000 0.03884 0.03890 4.40584 R19 2.74552 0.00151 0.00000 -0.00377 -0.00374 2.74178 R20 2.69656 0.00017 0.00000 -0.00329 -0.00329 2.69327 A1 2.09773 -0.00036 0.00000 0.00086 0.00083 2.09856 A2 2.12892 0.00023 0.00000 -0.00220 -0.00218 2.12673 A3 2.05652 0.00013 0.00000 0.00133 0.00135 2.05787 A4 2.12447 -0.00007 0.00000 -0.00089 -0.00103 2.12344 A5 2.11854 0.00014 0.00000 -0.00070 -0.00063 2.11791 A6 2.04011 -0.00007 0.00000 0.00162 0.00168 2.04180 A7 2.06043 0.00041 0.00000 0.00071 0.00055 2.06099 A8 2.09964 0.00031 0.00000 0.00482 0.00505 2.10470 A9 2.11573 -0.00072 0.00000 -0.00458 -0.00469 2.11104 A10 2.04985 0.00061 0.00000 0.00243 0.00230 2.05215 A11 2.12880 -0.00109 0.00000 -0.00710 -0.00719 2.12161 A12 2.09758 0.00047 0.00000 0.00512 0.00532 2.10291 A13 2.12355 -0.00011 0.00000 -0.00142 -0.00156 2.12199 A14 2.04108 0.00001 0.00000 0.00215 0.00222 2.04330 A15 2.11855 0.00010 0.00000 -0.00072 -0.00065 2.11790 A16 2.10880 -0.00046 0.00000 0.00012 0.00008 2.10888 A17 2.05222 0.00019 0.00000 0.00163 0.00165 2.05387 A18 2.12217 0.00027 0.00000 -0.00176 -0.00174 2.12043 A19 2.13889 -0.00065 0.00000 -0.00604 -0.00607 2.13283 A20 2.16216 0.00028 0.00000 0.00534 0.00530 2.16746 A21 1.69201 0.00119 0.00000 0.01374 0.01373 1.70574 A22 1.97313 0.00035 0.00000 0.00232 0.00231 1.97544 A23 1.74017 -0.00024 0.00000 0.00810 0.00821 1.74837 A24 1.39639 -0.00084 0.00000 -0.03391 -0.03393 1.36245 A25 2.11250 -0.00019 0.00000 0.00548 0.00553 2.11802 A26 2.14462 0.00015 0.00000 -0.00064 -0.00067 2.14395 A27 1.66052 0.00124 0.00000 0.00493 0.00477 1.66530 A28 1.96375 -0.00010 0.00000 -0.00038 -0.00046 1.96329 A29 1.82817 -0.00048 0.00000 -0.00682 -0.00679 1.82137 A30 1.55545 -0.00046 0.00000 -0.01142 -0.01133 1.54412 A31 2.11597 0.00031 0.00000 0.00200 0.00197 2.11794 A32 1.68992 -0.00089 0.00000 -0.01358 -0.01349 1.67643 A33 1.83015 0.00042 0.00000 0.01302 0.01293 1.84307 A34 2.26776 0.00063 0.00000 0.01805 0.01802 2.28577 D1 0.02258 0.00000 0.00000 -0.00136 -0.00138 0.02120 D2 -3.13088 0.00008 0.00000 0.00127 0.00122 -3.12966 D3 -3.12531 -0.00009 0.00000 -0.00252 -0.00251 -3.12782 D4 0.00442 -0.00001 0.00000 0.00011 0.00009 0.00452 D5 0.01444 -0.00007 0.00000 -0.01350 -0.01348 0.00096 D6 -3.12899 -0.00014 0.00000 -0.01636 -0.01636 3.13784 D7 -3.12112 0.00002 0.00000 -0.01238 -0.01238 -3.13350 D8 0.01864 -0.00005 0.00000 -0.01524 -0.01526 0.00338 D9 -0.05797 0.00012 0.00000 0.02808 0.02803 -0.02993 D10 -3.07092 0.00020 0.00000 0.02018 0.02011 -3.05081 D11 3.09498 0.00004 0.00000 0.02557 0.02555 3.12053 D12 0.08203 0.00012 0.00000 0.01767 0.01763 0.09966 D13 0.05611 -0.00018 0.00000 -0.03918 -0.03918 0.01694 D14 -2.95914 -0.00018 0.00000 -0.04365 -0.04360 -3.00274 D15 3.06782 -0.00018 0.00000 -0.03047 -0.03047 3.03735 D16 0.05257 -0.00018 0.00000 -0.03494 -0.03490 0.01767 D17 0.09679 0.00005 0.00000 0.01486 0.01490 0.11169 D18 -2.89096 0.00017 0.00000 0.00094 0.00095 -2.89001 D19 1.95055 0.00039 0.00000 0.03253 0.03263 1.98318 D20 -2.91202 0.00005 0.00000 0.00628 0.00633 -2.90569 D21 0.38341 0.00016 0.00000 -0.00763 -0.00762 0.37579 D22 -1.05826 0.00038 0.00000 0.02395 0.02406 -1.03420 D23 -0.02212 0.00016 0.00000 0.02615 0.02611 0.00399 D24 3.11573 0.00019 0.00000 0.02843 0.02843 -3.13903 D25 2.99550 0.00004 0.00000 0.02961 0.02954 3.02504 D26 -0.14984 0.00007 0.00000 0.03189 0.03186 -0.11798 D27 3.04220 0.00030 0.00000 0.02473 0.02470 3.06690 D28 -0.49935 -0.00018 0.00000 0.03841 0.03842 -0.46093 D29 1.11127 0.00010 0.00000 0.02788 0.02789 1.13915 D30 0.03033 0.00030 0.00000 0.02037 0.02039 0.05072 D31 2.77196 -0.00018 0.00000 0.03404 0.03412 2.80608 D32 -1.90060 0.00010 0.00000 0.02352 0.02358 -1.87702 D33 -0.01397 -0.00003 0.00000 0.00041 0.00042 -0.01355 D34 3.12953 0.00004 0.00000 0.00339 0.00340 3.13294 D35 3.13153 -0.00006 0.00000 -0.00198 -0.00200 3.12953 D36 -0.00815 0.00001 0.00000 0.00100 0.00099 -0.00716 D37 0.70655 0.00040 0.00000 -0.00863 -0.00879 0.69776 D38 2.88472 0.00001 0.00000 -0.00878 -0.00873 2.87598 D39 -1.44517 0.00030 0.00000 -0.01124 -0.01127 -1.45644 D40 -1.09801 -0.00047 0.00000 -0.01383 -0.01377 -1.11178 D41 1.24902 -0.00002 0.00000 0.00532 0.00532 1.25435 D42 3.02122 -0.00060 0.00000 -0.01962 -0.01954 3.00168 D43 -0.91494 -0.00015 0.00000 -0.00048 -0.00044 -0.91538 D44 1.04765 -0.00032 0.00000 -0.01538 -0.01538 1.03228 D45 -2.88850 0.00013 0.00000 0.00376 0.00372 -2.88478 D46 0.24038 -0.00005 0.00000 0.00480 0.00473 0.24511 D47 -1.78270 -0.00010 0.00000 -0.00990 -0.00997 -1.79267 Item Value Threshold Converged? Maximum Force 0.004034 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.100615 0.001800 NO RMS Displacement 0.030537 0.001200 NO Predicted change in Energy=-1.330916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812292 0.472288 -0.701192 2 6 0 1.849671 1.315828 -0.258106 3 6 0 0.665387 0.827270 0.441020 4 6 0 0.519733 -0.615543 0.622334 5 6 0 1.584726 -1.472580 0.108200 6 6 0 2.673641 -0.956896 -0.511277 7 1 0 -0.353143 2.721820 0.470177 8 1 0 3.702239 0.834120 -1.211449 9 1 0 1.930247 2.393653 -0.401200 10 6 0 -0.343668 1.685618 0.785755 11 6 0 -0.635821 -1.164233 1.123285 12 1 0 1.466532 -2.546898 0.245635 13 1 0 3.471456 -1.597413 -0.887385 14 1 0 -0.766303 -2.236828 1.192427 15 1 0 -1.308467 -0.621874 1.777195 16 1 0 -1.133564 1.446320 1.489473 17 8 0 -1.832207 0.896870 -0.481290 18 16 0 -1.977059 -0.533519 -0.676446 19 8 0 -1.585175 -1.373232 -1.759292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354447 0.000000 3 C 2.457614 1.459450 0.000000 4 C 2.861979 2.504816 1.461438 0.000000 5 C 2.438144 2.824818 2.499054 1.460499 0.000000 6 C 1.448398 2.430699 2.850124 2.457827 1.354776 7 H 4.056166 2.712858 2.151179 3.452978 4.634583 8 H 1.087791 2.138438 3.457336 3.948750 3.397970 9 H 2.135332 1.090264 2.182375 3.477418 3.914924 10 C 3.693679 2.457056 1.368866 2.463232 3.761915 11 C 4.230414 3.773143 2.474816 1.373797 2.460956 12 H 3.438464 3.914231 3.473474 2.183681 1.089503 13 H 2.180098 3.393104 3.939261 3.457743 2.136942 14 H 4.871493 4.644214 3.464541 2.146499 2.699437 15 H 4.931557 4.227407 2.789531 2.162420 3.446711 16 H 4.617091 3.459877 2.172256 2.781475 4.221018 17 O 4.669047 3.712352 2.663357 3.006161 4.199669 18 S 4.893889 4.270709 3.175374 2.815587 3.766142 19 O 4.885001 4.613325 3.840392 3.267549 3.680444 6 7 8 9 10 6 C 0.000000 7 H 4.863910 0.000000 8 H 2.180824 4.778849 0.000000 9 H 3.433792 2.465940 2.495717 0.000000 10 C 4.215368 1.083233 4.591648 2.660989 0.000000 11 C 3.696934 3.950679 5.316311 4.644062 2.884603 12 H 2.134979 5.578622 4.307292 5.004245 4.634949 13 H 1.090059 5.926745 2.463865 4.305846 5.304042 14 H 4.046486 5.027975 5.931038 5.590383 3.966054 15 H 4.605055 3.715001 6.013243 4.932350 2.690411 16 H 4.926790 1.809674 5.572679 3.722771 1.084628 17 O 4.872372 2.534436 5.582755 4.050041 2.107908 18 S 4.672852 3.814326 5.866097 4.889902 3.119386 19 O 4.457397 4.822643 5.755803 5.328417 4.168353 11 12 13 14 15 11 C 0.000000 12 H 2.664943 0.000000 13 H 4.593491 2.490979 0.000000 14 H 1.082712 2.445018 4.763724 0.000000 15 H 1.083607 3.708371 5.558716 1.801103 0.000000 16 H 2.682690 4.924776 6.009989 3.713313 2.095424 17 O 2.873002 4.823861 5.874964 3.709116 2.771578 18 S 2.331469 4.094172 5.555419 2.803547 2.544637 19 O 3.042072 3.835380 5.136146 3.182608 3.625996 16 17 18 19 16 H 0.000000 17 O 2.161922 0.000000 18 S 3.053269 1.450889 0.000000 19 O 4.325309 2.616806 1.425218 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783406 0.142163 0.768821 2 6 0 -1.944095 1.170548 0.499552 3 6 0 -0.769314 0.998565 -0.349156 4 6 0 -0.492875 -0.334917 -0.879447 5 6 0 -1.427393 -1.404723 -0.539965 6 6 0 -2.515893 -1.176943 0.233794 7 1 0 0.049383 2.950647 0.033836 8 1 0 -3.666751 0.269834 1.390666 9 1 0 -2.122044 2.168131 0.901842 10 6 0 0.121563 2.023455 -0.521590 11 6 0 0.673471 -0.614773 -1.549249 12 1 0 -1.212062 -2.395948 -0.937609 13 1 0 -3.216759 -1.974779 0.479705 14 1 0 0.905664 -1.618969 -1.880824 15 1 0 1.240275 0.139245 -2.082535 16 1 0 0.879613 2.048059 -1.296944 17 8 0 1.767750 1.134717 0.449746 18 16 0 2.068828 -0.275280 0.287453 19 8 0 1.840887 -1.384965 1.152260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6568025 0.8075504 0.6861115 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8340047203 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.007365 -0.002058 -0.006412 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539942921688E-02 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000749449 0.000830482 0.000350168 2 6 0.000584449 -0.000703488 -0.000590864 3 6 -0.001183109 0.000144051 0.000494588 4 6 -0.000327812 0.000351384 0.000214373 5 6 0.000835369 0.000418220 -0.000525988 6 6 -0.000787111 -0.000513096 0.000479655 7 1 0.000118663 0.000015480 -0.000046898 8 1 0.000009374 -0.000004353 0.000036784 9 1 0.000023382 0.000001157 0.000024401 10 6 0.001085922 -0.000111369 -0.000015334 11 6 0.000533160 -0.000113937 0.000099102 12 1 -0.000011860 0.000002431 0.000007982 13 1 0.000006449 0.000005236 0.000002018 14 1 -0.000113686 0.000053648 -0.000159564 15 1 0.000019201 -0.000005606 0.000070199 16 1 0.000141499 -0.000312287 -0.000236298 17 8 0.000018017 -0.000471945 -0.000353933 18 16 -0.000403246 0.000166895 0.000028628 19 8 0.000200788 0.000247097 0.000120980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183109 RMS 0.000400828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001277921 RMS 0.000228601 Search for a saddle point. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01870 0.00229 0.00391 0.00791 0.01049 Eigenvalues --- 0.01148 0.01454 0.01752 0.01874 0.01972 Eigenvalues --- 0.02205 0.02342 0.02573 0.02826 0.03055 Eigenvalues --- 0.03150 0.03466 0.04159 0.04950 0.05841 Eigenvalues --- 0.06329 0.07614 0.08892 0.10055 0.10293 Eigenvalues --- 0.10910 0.11253 0.11376 0.11743 0.13620 Eigenvalues --- 0.15228 0.15625 0.16853 0.23640 0.24356 Eigenvalues --- 0.24782 0.25208 0.26376 0.26463 0.27584 Eigenvalues --- 0.28097 0.32099 0.33415 0.42945 0.46532 Eigenvalues --- 0.49256 0.52896 0.53253 0.60196 0.61420 Eigenvalues --- 0.73441 Eigenvectors required to have negative eigenvalues: R15 R18 D28 D21 D31 1 -0.68589 -0.45367 -0.22484 0.21574 -0.18576 D18 A24 D39 R19 D29 1 0.16460 0.16079 0.11785 0.10011 -0.09389 RFO step: Lambda0=8.796033740D-06 Lambda=-3.43352400D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00924850 RMS(Int)= 0.00005081 Iteration 2 RMS(Cart)= 0.00005635 RMS(Int)= 0.00001358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55953 -0.00110 0.00000 -0.00240 -0.00240 2.55714 R2 2.73708 0.00012 0.00000 0.00038 0.00039 2.73746 R3 2.05563 -0.00001 0.00000 0.00009 0.00009 2.05572 R4 2.75796 -0.00003 0.00000 0.00065 0.00065 2.75861 R5 2.06030 0.00000 0.00000 0.00024 0.00024 2.06054 R6 2.76172 -0.00034 0.00000 -0.00205 -0.00206 2.75966 R7 2.58678 -0.00128 0.00000 -0.00127 -0.00128 2.58550 R8 2.75994 0.00003 0.00000 0.00031 0.00030 2.76025 R9 2.59610 -0.00037 0.00000 0.00231 0.00231 2.59841 R10 2.56016 -0.00099 0.00000 -0.00196 -0.00196 2.55820 R11 2.05886 0.00000 0.00000 0.00030 0.00030 2.05916 R12 2.05991 0.00000 0.00000 0.00018 0.00018 2.06010 R13 2.04701 0.00003 0.00000 0.00030 0.00030 2.04732 R14 2.04965 -0.00019 0.00000 -0.00059 -0.00059 2.04906 R15 3.98337 0.00022 0.00000 -0.00742 -0.00742 3.97595 R16 2.04603 -0.00005 0.00000 0.00012 0.00012 2.04615 R17 2.04772 0.00003 0.00000 0.00044 0.00044 2.04816 R18 4.40584 0.00008 0.00000 -0.02041 -0.02041 4.38543 R19 2.74178 -0.00040 0.00000 0.00317 0.00318 2.74496 R20 2.69327 -0.00018 0.00000 0.00247 0.00247 2.69574 A1 2.09856 0.00004 0.00000 -0.00040 -0.00041 2.09815 A2 2.12673 -0.00002 0.00000 0.00082 0.00082 2.12756 A3 2.05787 -0.00003 0.00000 -0.00042 -0.00042 2.05745 A4 2.12344 0.00007 0.00000 0.00052 0.00051 2.12395 A5 2.11791 -0.00004 0.00000 0.00004 0.00005 2.11796 A6 2.04180 -0.00002 0.00000 -0.00059 -0.00059 2.04121 A7 2.06099 -0.00006 0.00000 0.00003 0.00003 2.06102 A8 2.10470 -0.00026 0.00000 -0.00280 -0.00278 2.10191 A9 2.11104 0.00032 0.00000 0.00236 0.00233 2.11337 A10 2.05215 -0.00012 0.00000 -0.00060 -0.00061 2.05154 A11 2.12161 0.00013 0.00000 0.00231 0.00231 2.12391 A12 2.10291 -0.00001 0.00000 -0.00225 -0.00224 2.10067 A13 2.12199 0.00005 0.00000 0.00069 0.00069 2.12267 A14 2.04330 -0.00004 0.00000 -0.00089 -0.00089 2.04241 A15 2.11790 -0.00001 0.00000 0.00020 0.00021 2.11810 A16 2.10888 0.00002 0.00000 -0.00019 -0.00020 2.10868 A17 2.05387 -0.00002 0.00000 -0.00043 -0.00043 2.05343 A18 2.12043 -0.00001 0.00000 0.00062 0.00062 2.12105 A19 2.13283 0.00004 0.00000 -0.00106 -0.00105 2.13178 A20 2.16746 -0.00025 0.00000 -0.00392 -0.00393 2.16353 A21 1.70574 -0.00014 0.00000 -0.00104 -0.00105 1.70469 A22 1.97544 0.00022 0.00000 0.00508 0.00508 1.98053 A23 1.74837 0.00004 0.00000 0.00258 0.00258 1.75096 A24 1.36245 0.00000 0.00000 -0.00220 -0.00220 1.36025 A25 2.11802 0.00013 0.00000 -0.00112 -0.00114 2.11688 A26 2.14395 -0.00006 0.00000 -0.00033 -0.00036 2.14358 A27 1.66530 -0.00023 0.00000 -0.00097 -0.00097 1.66433 A28 1.96329 -0.00002 0.00000 -0.00224 -0.00225 1.96103 A29 1.82137 -0.00005 0.00000 -0.00299 -0.00300 1.81838 A30 1.54412 0.00015 0.00000 0.01478 0.01478 1.55890 A31 2.11794 -0.00005 0.00000 -0.00070 -0.00069 2.11726 A32 1.67643 0.00007 0.00000 0.00496 0.00493 1.68135 A33 1.84307 -0.00009 0.00000 -0.00864 -0.00872 1.83435 A34 2.28577 -0.00027 0.00000 -0.01620 -0.01623 2.26954 D1 0.02120 0.00004 0.00000 0.00277 0.00277 0.02397 D2 -3.12966 -0.00002 0.00000 -0.00023 -0.00023 -3.12989 D3 -3.12782 0.00005 0.00000 0.00308 0.00308 -3.12474 D4 0.00452 -0.00001 0.00000 0.00008 0.00008 0.00460 D5 0.00096 0.00000 0.00000 -0.00403 -0.00403 -0.00307 D6 3.13784 -0.00001 0.00000 -0.00509 -0.00509 3.13275 D7 -3.13350 -0.00001 0.00000 -0.00433 -0.00433 -3.13783 D8 0.00338 -0.00001 0.00000 -0.00540 -0.00540 -0.00202 D9 -0.02993 -0.00004 0.00000 0.00337 0.00337 -0.02656 D10 -3.05081 -0.00004 0.00000 0.00705 0.00705 -3.04375 D11 3.12053 0.00002 0.00000 0.00624 0.00625 3.12678 D12 0.09966 0.00001 0.00000 0.00993 0.00992 0.10959 D13 0.01694 0.00001 0.00000 -0.00812 -0.00811 0.00882 D14 -3.00274 0.00003 0.00000 -0.00297 -0.00296 -3.00570 D15 3.03735 -0.00003 0.00000 -0.01219 -0.01219 3.02516 D16 0.01767 -0.00001 0.00000 -0.00704 -0.00704 0.01063 D17 0.11169 -0.00004 0.00000 0.00033 0.00033 0.11202 D18 -2.89001 -0.00018 0.00000 -0.00104 -0.00104 -2.89106 D19 1.98318 -0.00008 0.00000 0.00241 0.00241 1.98559 D20 -2.90569 -0.00001 0.00000 0.00429 0.00429 -2.90140 D21 0.37579 -0.00015 0.00000 0.00292 0.00292 0.37871 D22 -1.03420 -0.00005 0.00000 0.00638 0.00638 -1.02783 D23 0.00399 0.00002 0.00000 0.00715 0.00715 0.01114 D24 -3.13903 0.00000 0.00000 0.00812 0.00811 -3.13091 D25 3.02504 0.00001 0.00000 0.00239 0.00240 3.02744 D26 -0.11798 -0.00001 0.00000 0.00336 0.00336 -0.11462 D27 3.06690 -0.00016 0.00000 -0.00227 -0.00227 3.06463 D28 -0.46093 -0.00001 0.00000 -0.01460 -0.01460 -0.47553 D29 1.13915 0.00002 0.00000 0.00241 0.00241 1.14156 D30 0.05072 -0.00013 0.00000 0.00290 0.00290 0.05363 D31 2.80608 0.00003 0.00000 -0.00943 -0.00943 2.79665 D32 -1.87702 0.00005 0.00000 0.00758 0.00758 -1.86944 D33 -0.01355 -0.00003 0.00000 -0.00113 -0.00113 -0.01467 D34 3.13294 -0.00002 0.00000 -0.00002 -0.00002 3.13292 D35 3.12953 0.00000 0.00000 -0.00213 -0.00213 3.12740 D36 -0.00716 0.00000 0.00000 -0.00102 -0.00102 -0.00819 D37 0.69776 -0.00008 0.00000 0.00327 0.00325 0.70101 D38 2.87598 -0.00007 0.00000 0.00258 0.00256 2.87855 D39 -1.45644 0.00016 0.00000 0.00716 0.00714 -1.44930 D40 -1.11178 0.00023 0.00000 0.00672 0.00670 -1.10508 D41 1.25435 -0.00009 0.00000 -0.01278 -0.01279 1.24155 D42 3.00168 0.00019 0.00000 0.00915 0.00915 3.01082 D43 -0.91538 -0.00013 0.00000 -0.01035 -0.01035 -0.92573 D44 1.03228 0.00018 0.00000 0.00777 0.00778 1.04006 D45 -2.88478 -0.00014 0.00000 -0.01173 -0.01172 -2.89650 D46 0.24511 0.00001 0.00000 -0.00531 -0.00530 0.23981 D47 -1.79267 0.00022 0.00000 0.01103 0.01097 -1.78170 Item Value Threshold Converged? Maximum Force 0.001278 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.050880 0.001800 NO RMS Displacement 0.009260 0.001200 NO Predicted change in Energy=-1.282002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.810691 0.473208 -0.698609 2 6 0 1.850012 1.316333 -0.254391 3 6 0 0.663750 0.828396 0.442531 4 6 0 0.517019 -0.613231 0.623637 5 6 0 1.578142 -1.470973 0.102268 6 6 0 2.667288 -0.956620 -0.515645 7 1 0 -0.351219 2.723778 0.458564 8 1 0 3.703373 0.834354 -1.204656 9 1 0 1.933835 2.394767 -0.391889 10 6 0 -0.345042 1.689041 0.779534 11 6 0 -0.638376 -1.164297 1.125705 12 1 0 1.455044 -2.545741 0.232955 13 1 0 3.462181 -1.597761 -0.897122 14 1 0 -0.767200 -2.237366 1.191527 15 1 0 -1.304160 -0.627499 1.791502 16 1 0 -1.136484 1.449643 1.480993 17 8 0 -1.827009 0.893399 -0.484375 18 16 0 -1.973079 -0.540197 -0.667218 19 8 0 -1.558250 -1.374462 -1.747447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353179 0.000000 3 C 2.457176 1.459795 0.000000 4 C 2.861750 2.504200 1.460348 0.000000 5 C 2.437297 2.823153 2.497796 1.460660 0.000000 6 C 1.448602 2.429508 2.849306 2.457546 1.353740 7 H 4.049912 2.708252 2.150092 3.452059 4.630909 8 H 1.087838 2.137815 3.457249 3.948545 3.396938 9 H 2.134325 1.090391 2.182405 3.476595 3.913394 10 C 3.690773 2.454827 1.368189 2.463312 3.760719 11 C 4.231501 3.774952 2.476506 1.375021 2.460574 12 H 3.437970 3.912687 3.472012 2.183373 1.089660 13 H 2.180082 3.391774 3.938543 3.457742 2.136459 14 H 4.870434 4.644271 3.465185 2.146982 2.697123 15 H 4.933984 4.232371 2.794999 2.163517 3.445667 16 H 4.613489 3.456658 2.169146 2.779313 4.219013 17 O 4.661621 3.708403 2.658432 2.998682 4.186819 18 S 4.890033 4.270030 3.171349 2.805749 3.750950 19 O 4.858147 4.591932 3.819145 3.241644 3.642488 6 7 8 9 10 6 C 0.000000 7 H 4.858580 0.000000 8 H 2.180779 4.772415 0.000000 9 H 3.432939 2.460283 2.495345 0.000000 10 C 4.213210 1.083393 4.588808 2.657736 0.000000 11 C 3.696562 3.955333 5.317515 4.646105 2.889189 12 H 2.134301 5.575062 4.306594 5.002828 4.633836 13 H 1.090156 5.920777 2.463318 4.304810 5.301810 14 H 4.043569 5.032218 5.929855 5.591015 3.970469 15 H 4.604741 3.730399 6.015759 4.938208 2.703765 16 H 4.923956 1.812573 5.569157 3.718575 1.084314 17 O 4.860273 2.533254 5.577402 4.050507 2.103981 18 S 4.661479 3.814622 5.865180 4.894261 3.116583 19 O 4.421210 4.808220 5.732204 5.314064 4.152415 11 12 13 14 15 11 C 0.000000 12 H 2.662292 0.000000 13 H 4.592851 2.490851 0.000000 14 H 1.082777 2.439739 4.760169 0.000000 15 H 1.083838 3.704312 5.557707 1.799990 0.000000 16 H 2.684589 4.923079 6.007480 3.716745 2.106905 17 O 2.870421 4.807714 5.861038 3.705877 2.786776 18 S 2.320669 4.072413 5.541962 2.790960 2.549584 19 O 3.024126 3.791283 5.096826 3.163531 3.625834 16 17 18 19 16 H 0.000000 17 O 2.156132 0.000000 18 S 3.045351 1.452571 0.000000 19 O 4.310021 2.609745 1.426526 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783164 0.142217 0.757809 2 6 0 -1.946009 1.170882 0.489268 3 6 0 -0.765771 0.999500 -0.352555 4 6 0 -0.484797 -0.333118 -0.879622 5 6 0 -1.414936 -1.405509 -0.535604 6 6 0 -2.506825 -1.178960 0.231903 7 1 0 0.046442 2.950368 0.044077 8 1 0 -3.671936 0.269655 1.372003 9 1 0 -2.130315 2.170294 0.884438 10 6 0 0.124574 2.025598 -0.514883 11 6 0 0.684416 -0.614515 -1.546285 12 1 0 -1.191567 -2.398437 -0.924909 13 1 0 -3.204353 -1.978823 0.481133 14 1 0 0.917671 -1.620290 -1.872500 15 1 0 1.245307 0.136095 -2.090979 16 1 0 0.887222 2.049649 -1.285289 17 8 0 1.762083 1.133379 0.459410 18 16 0 2.066136 -0.276551 0.287327 19 8 0 1.812719 -1.382163 1.152416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6592006 0.8124009 0.6890131 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1405035169 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000026 0.001660 -0.000034 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539734646202E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000371366 -0.000272875 -0.000101935 2 6 -0.000287353 0.000236737 0.000181370 3 6 0.000305641 -0.000476279 -0.000211399 4 6 -0.000114949 0.000001718 -0.000004529 5 6 -0.000318676 -0.000104689 0.000275321 6 6 0.000289594 0.000108254 -0.000214617 7 1 -0.000095794 0.000001524 0.000113862 8 1 -0.000009781 0.000005499 -0.000043177 9 1 -0.000033792 0.000007792 -0.000056595 10 6 -0.000374866 -0.000050375 0.000043244 11 6 0.000221664 0.000356524 0.000038889 12 1 0.000034039 -0.000014151 0.000035148 13 1 0.000011210 -0.000008928 0.000022911 14 1 -0.000036733 -0.000046408 -0.000109280 15 1 0.000040147 0.000119407 -0.000195004 16 1 -0.000100664 0.000134920 0.000128770 17 8 -0.000022516 0.000071476 0.000294400 18 16 0.000262887 0.000114122 -0.000197663 19 8 -0.000141426 -0.000184268 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476279 RMS 0.000179604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506318 RMS 0.000128696 Search for a saddle point. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01943 0.00310 0.00435 0.00786 0.01136 Eigenvalues --- 0.01155 0.01424 0.01720 0.01866 0.01981 Eigenvalues --- 0.02338 0.02441 0.02608 0.02829 0.03056 Eigenvalues --- 0.03225 0.03497 0.04149 0.04989 0.05893 Eigenvalues --- 0.06428 0.07610 0.08911 0.10123 0.10295 Eigenvalues --- 0.10910 0.11254 0.11377 0.11799 0.13653 Eigenvalues --- 0.15227 0.15630 0.16843 0.23650 0.24388 Eigenvalues --- 0.24776 0.25212 0.26375 0.26468 0.27584 Eigenvalues --- 0.28097 0.32074 0.33627 0.43028 0.46626 Eigenvalues --- 0.49262 0.52932 0.53254 0.60288 0.61521 Eigenvalues --- 0.73668 Eigenvectors required to have negative eigenvalues: R15 R18 D28 D21 D31 1 -0.68252 -0.47954 -0.22532 0.22005 -0.17917 D18 A24 D39 A30 R19 1 0.17071 0.14496 0.12567 0.11552 0.09972 RFO step: Lambda0=1.016699042D-06 Lambda=-2.26974003D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00978690 RMS(Int)= 0.00003049 Iteration 2 RMS(Cart)= 0.00004390 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55714 0.00048 0.00000 0.00080 0.00080 2.55794 R2 2.73746 0.00000 0.00000 -0.00003 -0.00002 2.73744 R3 2.05572 0.00001 0.00000 -0.00004 -0.00004 2.05568 R4 2.75861 0.00004 0.00000 -0.00030 -0.00031 2.75831 R5 2.06054 0.00001 0.00000 -0.00004 -0.00004 2.06050 R6 2.75966 -0.00031 0.00000 0.00025 0.00024 2.75989 R7 2.58550 0.00051 0.00000 0.00045 0.00044 2.58595 R8 2.76025 -0.00002 0.00000 -0.00015 -0.00015 2.76010 R9 2.59841 -0.00034 0.00000 -0.00111 -0.00111 2.59731 R10 2.55820 0.00036 0.00000 0.00062 0.00062 2.55882 R11 2.05916 0.00001 0.00000 -0.00013 -0.00013 2.05903 R12 2.06010 0.00001 0.00000 -0.00008 -0.00008 2.06002 R13 2.04732 -0.00003 0.00000 -0.00014 -0.00014 2.04718 R14 2.04906 0.00013 0.00000 0.00032 0.00032 2.04938 R15 3.97595 -0.00018 0.00000 -0.00232 -0.00232 3.97363 R16 2.04615 0.00004 0.00000 -0.00017 -0.00017 2.04598 R17 2.04816 -0.00009 0.00000 -0.00034 -0.00034 2.04781 R18 4.38543 -0.00004 0.00000 0.01031 0.01031 4.39574 R19 2.74496 -0.00003 0.00000 -0.00138 -0.00138 2.74358 R20 2.69574 0.00007 0.00000 -0.00119 -0.00119 2.69455 A1 2.09815 -0.00007 0.00000 0.00014 0.00013 2.09829 A2 2.12756 0.00003 0.00000 -0.00027 -0.00027 2.12729 A3 2.05745 0.00004 0.00000 0.00013 0.00013 2.05758 A4 2.12395 -0.00001 0.00000 -0.00023 -0.00025 2.12371 A5 2.11796 0.00001 0.00000 0.00001 0.00002 2.11798 A6 2.04121 0.00000 0.00000 0.00023 0.00024 2.04145 A7 2.06102 0.00002 0.00000 -0.00005 -0.00006 2.06096 A8 2.10191 0.00014 0.00000 0.00119 0.00121 2.10313 A9 2.11337 -0.00015 0.00000 -0.00096 -0.00097 2.11240 A10 2.05154 0.00015 0.00000 0.00039 0.00038 2.05192 A11 2.12391 -0.00019 0.00000 -0.00135 -0.00136 2.12255 A12 2.10067 0.00004 0.00000 0.00125 0.00127 2.10194 A13 2.12267 -0.00001 0.00000 -0.00033 -0.00034 2.12233 A14 2.04241 0.00002 0.00000 0.00030 0.00031 2.04272 A15 2.11810 -0.00001 0.00000 0.00003 0.00003 2.11814 A16 2.10868 -0.00008 0.00000 0.00001 0.00001 2.10869 A17 2.05343 0.00005 0.00000 0.00014 0.00014 2.05357 A18 2.12105 0.00003 0.00000 -0.00015 -0.00014 2.12091 A19 2.13178 0.00004 0.00000 0.00082 0.00083 2.13261 A20 2.16353 0.00010 0.00000 0.00121 0.00120 2.16473 A21 1.70469 0.00009 0.00000 -0.00003 -0.00005 1.70464 A22 1.98053 -0.00015 0.00000 -0.00206 -0.00205 1.97847 A23 1.75096 -0.00006 0.00000 -0.00371 -0.00371 1.74725 A24 1.36025 0.00004 0.00000 0.00387 0.00388 1.36414 A25 2.11688 -0.00008 0.00000 0.00019 0.00019 2.11707 A26 2.14358 -0.00001 0.00000 0.00009 0.00008 2.14366 A27 1.66433 0.00029 0.00000 0.00124 0.00123 1.66556 A28 1.96103 0.00010 0.00000 0.00196 0.00196 1.96299 A29 1.81838 -0.00018 0.00000 0.00154 0.00155 1.81992 A30 1.55890 -0.00019 0.00000 -0.00919 -0.00919 1.54971 A31 2.11726 0.00002 0.00000 0.00095 0.00094 2.11820 A32 1.68135 -0.00022 0.00000 -0.00319 -0.00320 1.67815 A33 1.83435 0.00005 0.00000 0.00358 0.00357 1.83792 A34 2.26954 0.00034 0.00000 0.00722 0.00722 2.27676 D1 0.02397 -0.00001 0.00000 -0.00108 -0.00108 0.02289 D2 -3.12989 0.00000 0.00000 0.00025 0.00026 -3.12963 D3 -3.12474 -0.00001 0.00000 -0.00153 -0.00153 -3.12627 D4 0.00460 -0.00001 0.00000 -0.00020 -0.00020 0.00440 D5 -0.00307 0.00003 0.00000 0.00524 0.00524 0.00217 D6 3.13275 0.00003 0.00000 0.00612 0.00611 3.13886 D7 -3.13783 0.00003 0.00000 0.00567 0.00567 -3.13216 D8 -0.00202 0.00003 0.00000 0.00655 0.00655 0.00453 D9 -0.02656 -0.00004 0.00000 -0.00808 -0.00808 -0.03464 D10 -3.04375 -0.00008 0.00000 -0.00964 -0.00964 -3.05339 D11 3.12678 -0.00004 0.00000 -0.00935 -0.00935 3.11743 D12 0.10959 -0.00008 0.00000 -0.01092 -0.01091 0.09867 D13 0.00882 0.00007 0.00000 0.01289 0.01289 0.02171 D14 -3.00570 0.00004 0.00000 0.01020 0.01020 -2.99550 D15 3.02516 0.00013 0.00000 0.01462 0.01462 3.03978 D16 0.01063 0.00010 0.00000 0.01194 0.01193 0.02257 D17 0.11202 -0.00002 0.00000 -0.00204 -0.00204 0.10997 D18 -2.89106 0.00008 0.00000 -0.00166 -0.00167 -2.89273 D19 1.98559 -0.00003 0.00000 -0.00634 -0.00635 1.97924 D20 -2.90140 -0.00008 0.00000 -0.00372 -0.00372 -2.90512 D21 0.37871 0.00002 0.00000 -0.00334 -0.00335 0.37536 D22 -1.02783 -0.00008 0.00000 -0.00802 -0.00803 -1.03585 D23 0.01114 -0.00005 0.00000 -0.00928 -0.00927 0.00187 D24 -3.13091 -0.00005 0.00000 -0.01035 -0.01035 -3.14126 D25 3.02744 -0.00004 0.00000 -0.00682 -0.00682 3.02062 D26 -0.11462 -0.00003 0.00000 -0.00789 -0.00789 -0.12251 D27 3.06463 -0.00001 0.00000 -0.00420 -0.00420 3.06043 D28 -0.47553 0.00007 0.00000 0.00320 0.00320 -0.47233 D29 1.14156 0.00003 0.00000 -0.00698 -0.00698 1.13458 D30 0.05363 -0.00004 0.00000 -0.00689 -0.00689 0.04673 D31 2.79665 0.00003 0.00000 0.00051 0.00051 2.79716 D32 -1.86944 -0.00001 0.00000 -0.00967 -0.00967 -1.87912 D33 -0.01467 0.00001 0.00000 0.00019 0.00019 -0.01448 D34 3.13292 0.00001 0.00000 -0.00072 -0.00072 3.13220 D35 3.12740 0.00000 0.00000 0.00131 0.00131 3.12872 D36 -0.00819 0.00000 0.00000 0.00040 0.00040 -0.00779 D37 0.70101 0.00003 0.00000 -0.00399 -0.00401 0.69700 D38 2.87855 0.00008 0.00000 -0.00421 -0.00422 2.87433 D39 -1.44930 -0.00005 0.00000 -0.00532 -0.00533 -1.45463 D40 -1.10508 -0.00022 0.00000 -0.00456 -0.00455 -1.10963 D41 1.24155 0.00007 0.00000 0.00346 0.00346 1.24502 D42 3.01082 -0.00020 0.00000 -0.00566 -0.00566 3.00517 D43 -0.92573 0.00010 0.00000 0.00236 0.00236 -0.92337 D44 1.04006 -0.00024 0.00000 -0.00537 -0.00536 1.03470 D45 -2.89650 0.00006 0.00000 0.00266 0.00266 -2.89384 D46 0.23981 -0.00007 0.00000 0.00590 0.00589 0.24570 D47 -1.78170 -0.00010 0.00000 0.00018 0.00018 -1.78153 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.034768 0.001800 NO RMS Displacement 0.009790 0.001200 NO Predicted change in Energy=-1.086373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.808665 0.471561 -0.703743 2 6 0 1.845754 1.314232 -0.262211 3 6 0 0.663774 0.826186 0.441537 4 6 0 0.518489 -0.615583 0.623682 5 6 0 1.584496 -1.472448 0.111130 6 6 0 2.672199 -0.957447 -0.509497 7 1 0 -0.352102 2.721667 0.469363 8 1 0 3.697614 0.832853 -1.216175 9 1 0 1.924342 2.391895 -0.408392 10 6 0 -0.343443 1.685866 0.786572 11 6 0 -0.638460 -1.165926 1.121341 12 1 0 1.467181 -2.546589 0.251354 13 1 0 3.471164 -1.597646 -0.883869 14 1 0 -0.768971 -2.238841 1.184857 15 1 0 -1.308736 -0.627382 1.780896 16 1 0 -1.131660 1.445483 1.491580 17 8 0 -1.828468 0.900154 -0.477916 18 16 0 -1.974245 -0.530976 -0.674032 19 8 0 -1.567075 -1.362287 -1.758612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353603 0.000000 3 C 2.457230 1.459633 0.000000 4 C 2.861615 2.504122 1.460473 0.000000 5 C 2.437576 2.823690 2.498122 1.460581 0.000000 6 C 1.448591 2.429956 2.849488 2.457526 1.354069 7 H 4.053345 2.710470 2.150728 3.452388 4.633502 8 H 1.087818 2.138026 3.457200 3.948401 3.397266 9 H 2.134699 1.090367 2.182397 3.476568 3.913891 10 C 3.692067 2.455737 1.368425 2.462951 3.761398 11 C 4.230244 3.773158 2.475168 1.374435 2.460897 12 H 3.438171 3.913184 3.472354 2.183445 1.089590 13 H 2.180130 3.392263 3.938667 3.457665 2.136637 14 H 4.869555 4.642750 3.464054 2.146494 2.697972 15 H 4.932960 4.230244 2.792407 2.162876 3.445728 16 H 4.614556 3.458035 2.170185 2.779250 4.218704 17 O 4.662370 3.703769 2.657469 3.003196 4.198159 18 S 4.886941 4.262251 3.169469 2.811573 3.763972 19 O 4.860334 4.588069 3.821880 3.253072 3.666125 6 7 8 9 10 6 C 0.000000 7 H 4.862144 0.000000 8 H 2.180835 4.775862 0.000000 9 H 3.433308 2.461992 2.495519 0.000000 10 C 4.214380 1.083320 4.590073 2.658810 0.000000 11 C 3.696425 3.952272 5.316073 4.643934 2.886489 12 H 2.134558 5.577800 4.306867 5.003288 4.634490 13 H 1.090117 5.924953 2.463540 4.305249 5.303118 14 H 4.044065 5.029150 5.928797 5.588926 3.967748 15 H 4.604638 3.721746 6.014836 4.935768 2.696588 16 H 4.924198 1.811432 5.570380 3.720852 1.084484 17 O 4.869054 2.528815 5.575584 4.039024 2.102754 18 S 4.668875 3.810300 5.858663 4.879828 3.115649 19 O 4.437976 4.808193 5.729732 5.301601 4.155295 11 12 13 14 15 11 C 0.000000 12 H 2.663988 0.000000 13 H 4.593066 2.491019 0.000000 14 H 1.082688 2.442645 4.761251 0.000000 15 H 1.083657 3.705209 5.557862 1.800946 0.000000 16 H 2.683240 4.922273 6.007444 3.714816 2.100435 17 O 2.870963 4.824228 5.872811 3.706836 2.775917 18 S 2.326123 4.094197 5.552864 2.797312 2.545362 19 O 3.032329 3.827434 5.119026 3.173221 3.624216 16 17 18 19 16 H 0.000000 17 O 2.159129 0.000000 18 S 3.050608 1.451842 0.000000 19 O 4.317048 2.612881 1.425896 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778462 0.150423 0.767591 2 6 0 -1.935156 1.174420 0.498319 3 6 0 -0.762562 0.998200 -0.352856 4 6 0 -0.490168 -0.336157 -0.880375 5 6 0 -1.429548 -1.401866 -0.541073 6 6 0 -2.516905 -1.169766 0.231769 7 1 0 0.059117 2.948873 0.028385 8 1 0 -3.660952 0.281314 1.390028 9 1 0 -2.108275 2.172794 0.901034 10 6 0 0.129731 2.021078 -0.526404 11 6 0 0.677871 -0.623345 -1.545417 12 1 0 -1.217912 -2.393922 -0.938870 13 1 0 -3.221836 -1.964283 0.477066 14 1 0 0.907780 -1.630615 -1.869089 15 1 0 1.245283 0.125077 -2.085989 16 1 0 0.887126 2.040656 -1.302339 17 8 0 1.768024 1.132541 0.447285 18 16 0 2.065961 -0.279583 0.289217 19 8 0 1.817663 -1.380602 1.160587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576446 0.8103967 0.6887140 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0460122385 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001357 -0.000866 0.001491 Ang= 0.25 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) = -0.540786442747E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008554 0.000032410 0.000006765 2 6 0.000001183 -0.000037265 -0.000019961 3 6 -0.000059676 -0.000154124 0.000063564 4 6 -0.000079848 0.000059784 0.000047706 5 6 0.000022033 0.000034560 -0.000047653 6 6 -0.000023245 -0.000039506 0.000033654 7 1 0.000012436 0.000014769 0.000040726 8 1 0.000003024 0.000001055 0.000003538 9 1 0.000003305 0.000000918 0.000005069 10 6 -0.000060679 0.000032141 -0.000103965 11 6 0.000173622 0.000112104 -0.000044198 12 1 0.000000210 -0.000003078 -0.000008563 13 1 -0.000003940 -0.000002208 -0.000005946 14 1 -0.000055065 -0.000014621 -0.000011800 15 1 0.000005653 0.000031596 -0.000018272 16 1 0.000031494 -0.000022605 0.000047932 17 8 0.000006983 -0.000002651 0.000010960 18 16 0.000034198 -0.000039781 -0.000013119 19 8 -0.000003134 -0.000003496 0.000013562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173622 RMS 0.000047388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160747 RMS 0.000028471 Search for a saddle point. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 15 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01855 0.00282 0.00611 0.00780 0.01125 Eigenvalues --- 0.01150 0.01376 0.01704 0.01859 0.01978 Eigenvalues --- 0.02336 0.02458 0.02600 0.02828 0.03054 Eigenvalues --- 0.03279 0.03517 0.04161 0.04996 0.05920 Eigenvalues --- 0.06444 0.07566 0.08908 0.10156 0.10293 Eigenvalues --- 0.10910 0.11254 0.11379 0.11806 0.13670 Eigenvalues --- 0.15228 0.15632 0.16846 0.23660 0.24418 Eigenvalues --- 0.24772 0.25210 0.26375 0.26470 0.27583 Eigenvalues --- 0.28097 0.32083 0.33715 0.43086 0.46642 Eigenvalues --- 0.49263 0.52938 0.53256 0.60275 0.61536 Eigenvalues --- 0.73790 Eigenvectors required to have negative eigenvalues: R15 R18 D28 D21 D31 1 -0.67475 -0.47993 -0.22973 0.22349 -0.18353 D18 A24 D39 A30 R19 1 0.17351 0.15752 0.12584 0.11635 0.09831 RFO step: Lambda0=4.042286944D-08 Lambda=-8.65541286D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138287 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55794 -0.00002 0.00000 -0.00020 -0.00020 2.55774 R2 2.73744 0.00000 0.00000 0.00019 0.00019 2.73763 R3 2.05568 0.00000 0.00000 0.00001 0.00001 2.05569 R4 2.75831 0.00000 0.00000 0.00019 0.00019 2.75849 R5 2.06050 0.00000 0.00000 0.00001 0.00001 2.06051 R6 2.75989 -0.00014 0.00000 -0.00016 -0.00016 2.75973 R7 2.58595 0.00000 0.00000 -0.00006 -0.00006 2.58589 R8 2.76010 0.00001 0.00000 0.00011 0.00011 2.76021 R9 2.59731 -0.00016 0.00000 -0.00046 -0.00046 2.59684 R10 2.55882 -0.00005 0.00000 -0.00024 -0.00024 2.55858 R11 2.05903 0.00000 0.00000 0.00002 0.00002 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.04718 0.00000 0.00000 -0.00002 -0.00002 2.04716 R14 2.04938 0.00001 0.00000 0.00030 0.00030 2.04968 R15 3.97363 -0.00001 0.00000 0.00078 0.00078 3.97441 R16 2.04598 0.00002 0.00000 0.00004 0.00004 2.04602 R17 2.04781 0.00000 0.00000 0.00019 0.00019 2.04800 R18 4.39574 -0.00004 0.00000 -0.00008 -0.00008 4.39566 R19 2.74358 -0.00001 0.00000 -0.00010 -0.00010 2.74348 R20 2.69455 -0.00001 0.00000 -0.00004 -0.00004 2.69451 A1 2.09829 -0.00001 0.00000 0.00003 0.00003 2.09832 A2 2.12729 0.00001 0.00000 0.00003 0.00003 2.12733 A3 2.05758 0.00001 0.00000 -0.00006 -0.00006 2.05752 A4 2.12371 0.00002 0.00000 0.00010 0.00010 2.12381 A5 2.11798 -0.00001 0.00000 -0.00002 -0.00002 2.11796 A6 2.04145 -0.00001 0.00000 -0.00008 -0.00008 2.04137 A7 2.06096 -0.00001 0.00000 -0.00020 -0.00020 2.06075 A8 2.10313 -0.00001 0.00000 0.00002 0.00002 2.10314 A9 2.11240 0.00003 0.00000 0.00015 0.00015 2.11255 A10 2.05192 0.00002 0.00000 0.00018 0.00018 2.05210 A11 2.12255 -0.00003 0.00000 -0.00055 -0.00055 2.12200 A12 2.10194 0.00000 0.00000 0.00030 0.00030 2.10224 A13 2.12233 0.00001 0.00000 -0.00002 -0.00002 2.12231 A14 2.04272 0.00000 0.00000 -0.00003 -0.00003 2.04269 A15 2.11814 -0.00001 0.00000 0.00005 0.00005 2.11819 A16 2.10869 -0.00002 0.00000 -0.00006 -0.00006 2.10863 A17 2.05357 0.00001 0.00000 -0.00002 -0.00002 2.05356 A18 2.12091 0.00001 0.00000 0.00008 0.00008 2.12099 A19 2.13261 0.00002 0.00000 0.00048 0.00048 2.13309 A20 2.16473 -0.00004 0.00000 -0.00011 -0.00011 2.16462 A21 1.70464 -0.00002 0.00000 -0.00035 -0.00035 1.70429 A22 1.97847 0.00001 0.00000 -0.00056 -0.00056 1.97791 A23 1.74725 0.00002 0.00000 0.00123 0.00123 1.74848 A24 1.36414 0.00004 0.00000 0.00057 0.00057 1.36470 A25 2.11707 0.00002 0.00000 0.00052 0.00052 2.11760 A26 2.14366 -0.00001 0.00000 -0.00048 -0.00048 2.14318 A27 1.66556 0.00003 0.00000 -0.00056 -0.00056 1.66500 A28 1.96299 0.00000 0.00000 0.00029 0.00029 1.96328 A29 1.81992 -0.00006 0.00000 -0.00060 -0.00060 1.81932 A30 1.54971 0.00000 0.00000 0.00020 0.00020 1.54991 A31 2.11820 -0.00001 0.00000 0.00013 0.00013 2.11833 A32 1.67815 -0.00004 0.00000 -0.00067 -0.00067 1.67748 A33 1.83792 -0.00001 0.00000 0.00010 0.00010 1.83802 A34 2.27676 0.00004 0.00000 0.00034 0.00034 2.27710 D1 0.02289 0.00000 0.00000 0.00015 0.00015 0.02304 D2 -3.12963 0.00000 0.00000 -0.00020 -0.00020 -3.12983 D3 -3.12627 0.00000 0.00000 0.00019 0.00019 -3.12608 D4 0.00440 0.00000 0.00000 -0.00016 -0.00016 0.00424 D5 0.00217 0.00000 0.00000 -0.00070 -0.00070 0.00147 D6 3.13886 -0.00001 0.00000 -0.00097 -0.00097 3.13789 D7 -3.13216 0.00000 0.00000 -0.00074 -0.00074 -3.13290 D8 0.00453 -0.00001 0.00000 -0.00101 -0.00101 0.00353 D9 -0.03464 0.00000 0.00000 0.00082 0.00082 -0.03382 D10 -3.05339 -0.00001 0.00000 0.00117 0.00117 -3.05222 D11 3.11743 0.00001 0.00000 0.00115 0.00115 3.11857 D12 0.09867 0.00000 0.00000 0.00150 0.00150 0.10017 D13 0.02171 -0.00001 0.00000 -0.00122 -0.00122 0.02049 D14 -2.99550 -0.00001 0.00000 -0.00059 -0.00059 -2.99609 D15 3.03978 0.00000 0.00000 -0.00158 -0.00158 3.03820 D16 0.02257 0.00000 0.00000 -0.00095 -0.00095 0.02162 D17 0.10997 -0.00003 0.00000 -0.00131 -0.00131 0.10866 D18 -2.89273 0.00002 0.00000 0.00056 0.00056 -2.89217 D19 1.97924 -0.00001 0.00000 0.00011 0.00011 1.97935 D20 -2.90512 -0.00003 0.00000 -0.00092 -0.00092 -2.90604 D21 0.37536 0.00002 0.00000 0.00095 0.00095 0.37631 D22 -1.03585 -0.00001 0.00000 0.00050 0.00050 -1.03536 D23 0.00187 0.00001 0.00000 0.00072 0.00072 0.00259 D24 -3.14126 0.00001 0.00000 0.00098 0.00098 -3.14028 D25 3.02062 0.00001 0.00000 0.00003 0.00003 3.02066 D26 -0.12251 0.00000 0.00000 0.00029 0.00029 -0.12221 D27 3.06043 -0.00001 0.00000 0.00066 0.00066 3.06109 D28 -0.47233 0.00002 0.00000 0.00178 0.00178 -0.47055 D29 1.13458 0.00004 0.00000 0.00160 0.00160 1.13618 D30 0.04673 -0.00001 0.00000 0.00133 0.00133 0.04806 D31 2.79716 0.00002 0.00000 0.00244 0.00244 2.79960 D32 -1.87912 0.00004 0.00000 0.00227 0.00227 -1.87685 D33 -0.01448 0.00000 0.00000 0.00024 0.00024 -0.01424 D34 3.13220 0.00000 0.00000 0.00052 0.00052 3.13272 D35 3.12872 0.00000 0.00000 -0.00003 -0.00003 3.12868 D36 -0.00779 0.00000 0.00000 0.00025 0.00025 -0.00754 D37 0.69700 -0.00001 0.00000 -0.00104 -0.00104 0.69596 D38 2.87433 0.00002 0.00000 -0.00029 -0.00029 2.87404 D39 -1.45463 0.00003 0.00000 -0.00099 -0.00099 -1.45562 D40 -1.10963 -0.00003 0.00000 -0.00170 -0.00170 -1.11132 D41 1.24502 0.00000 0.00000 -0.00160 -0.00160 1.24342 D42 3.00517 -0.00004 0.00000 -0.00188 -0.00188 3.00329 D43 -0.92337 -0.00001 0.00000 -0.00178 -0.00178 -0.92516 D44 1.03470 -0.00004 0.00000 -0.00218 -0.00218 1.03252 D45 -2.89384 -0.00001 0.00000 -0.00209 -0.00209 -2.89593 D46 0.24570 -0.00003 0.00000 0.00118 0.00118 0.24688 D47 -1.78153 0.00000 0.00000 0.00152 0.00152 -1.78001 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006990 0.001800 NO RMS Displacement 0.001383 0.001200 NO Predicted change in Energy=-4.125429D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.808306 0.471562 -0.703714 2 6 0 1.845813 1.314233 -0.261597 3 6 0 0.663614 0.826271 0.442049 4 6 0 0.518504 -0.615432 0.624162 5 6 0 1.583872 -1.472495 0.110454 6 6 0 2.671304 -0.957635 -0.510489 7 1 0 -0.352365 2.721969 0.470105 8 1 0 3.697422 0.832838 -1.215879 9 1 0 1.924933 2.391988 -0.406860 10 6 0 -0.343802 1.685918 0.786465 11 6 0 -0.638295 -1.165090 1.122249 12 1 0 1.466035 -2.546686 0.249940 13 1 0 3.469589 -1.597914 -0.886169 14 1 0 -0.769541 -2.237877 1.186753 15 1 0 -1.308641 -0.625131 1.780737 16 1 0 -1.131971 1.445721 1.491836 17 8 0 -1.828237 0.898711 -0.478475 18 16 0 -1.972645 -0.532454 -0.674955 19 8 0 -1.563376 -1.363723 -1.758747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353498 0.000000 3 C 2.457295 1.459733 0.000000 4 C 2.861469 2.503982 1.460387 0.000000 5 C 2.437512 2.823630 2.498231 1.460638 0.000000 6 C 1.448692 2.429973 2.849644 2.457455 1.353942 7 H 4.053644 2.710921 2.150970 3.452592 4.633777 8 H 1.087824 2.137956 3.457277 3.948260 3.397177 9 H 2.134598 1.090375 2.182439 3.476438 3.913843 10 C 3.692029 2.455809 1.368393 2.462950 3.761448 11 C 4.229874 3.772647 2.474501 1.374190 2.460946 12 H 3.438164 3.913132 3.472410 2.183484 1.089601 13 H 2.180210 3.392247 3.938824 3.457640 2.136566 14 H 4.869898 4.642766 3.463744 2.146601 2.698663 15 H 4.931987 4.228811 2.790778 2.162457 3.445940 16 H 4.614673 3.458180 2.170229 2.779438 4.219005 17 O 4.661622 3.703827 2.657429 3.002604 4.196659 18 S 4.885322 4.261659 3.169178 2.810767 3.761563 19 O 4.857260 4.586445 3.820872 3.251526 3.662092 6 7 8 9 10 6 C 0.000000 7 H 4.862471 0.000000 8 H 2.180891 4.776205 0.000000 9 H 3.433334 2.462527 2.495432 0.000000 10 C 4.214419 1.083310 4.590057 2.658894 0.000000 11 C 3.696257 3.951744 5.315732 4.643395 2.885779 12 H 2.134481 5.577973 4.306843 5.003247 4.634469 13 H 1.090115 5.925217 2.463569 4.305232 5.303132 14 H 4.044634 5.028688 5.929223 5.588868 3.967071 15 H 4.604372 3.719584 6.013822 4.934024 2.694520 16 H 4.924462 1.811223 5.570492 3.720904 1.084644 17 O 4.867537 2.530271 5.575035 4.039962 2.103167 18 S 4.666272 3.811527 5.857156 4.880097 3.116095 19 O 4.433461 4.809076 5.726743 5.301063 4.155210 11 12 13 14 15 11 C 0.000000 12 H 2.664195 0.000000 13 H 4.593015 2.491012 0.000000 14 H 1.082709 2.443517 4.762014 0.000000 15 H 1.083755 3.706014 5.557893 1.801221 0.000000 16 H 2.682656 4.922525 6.007743 3.713937 2.098358 17 O 2.870114 4.822196 5.870801 3.705672 2.774187 18 S 2.326082 4.091097 5.549570 2.796763 2.545567 19 O 3.032387 3.822507 5.113411 3.173372 3.624687 16 17 18 19 16 H 0.000000 17 O 2.160124 0.000000 18 S 3.052031 1.451789 0.000000 19 O 4.318030 2.613016 1.425873 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777871 0.148937 0.767257 2 6 0 -1.935406 1.173684 0.498738 3 6 0 -0.762406 0.999019 -0.352368 4 6 0 -0.489565 -0.334576 -0.881341 5 6 0 -1.427816 -1.401458 -0.542357 6 6 0 -2.515071 -1.170884 0.230864 7 1 0 0.058476 2.949864 0.031070 8 1 0 -3.660683 0.278770 1.389469 9 1 0 -2.109595 2.171765 0.901741 10 6 0 0.129730 2.022312 -0.524024 11 6 0 0.678439 -0.619766 -1.546797 12 1 0 -1.215140 -2.393127 -0.940593 13 1 0 -3.218932 -1.966284 0.476362 14 1 0 0.909459 -1.626128 -1.872564 15 1 0 1.245620 0.130642 -2.085053 16 1 0 0.887131 2.043362 -1.300138 17 8 0 1.767849 1.131711 0.448965 18 16 0 2.065063 -0.280377 0.289707 19 8 0 1.814958 -1.382516 1.159105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6570648 0.8110069 0.6891145 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705185479 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000650 0.000136 -0.000046 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540810764033E-02 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056383 -0.000058665 -0.000017452 2 6 -0.000073630 0.000040404 0.000047470 3 6 0.000014012 -0.000008840 -0.000038875 4 6 0.000040688 0.000054091 -0.000031410 5 6 -0.000064934 -0.000010219 0.000040518 6 6 0.000060738 0.000041090 -0.000036508 7 1 0.000017336 -0.000018447 -0.000025158 8 1 0.000000599 -0.000002350 -0.000001015 9 1 -0.000008090 0.000000118 -0.000006363 10 6 -0.000026275 0.000051519 0.000089970 11 6 -0.000011594 -0.000032404 0.000050198 12 1 -0.000002559 -0.000000855 -0.000000947 13 1 0.000004375 0.000002002 0.000003393 14 1 -0.000038119 0.000003819 -0.000002484 15 1 0.000006761 -0.000023846 0.000001592 16 1 0.000044170 -0.000044105 -0.000053120 17 8 -0.000010092 0.000012575 -0.000022477 18 16 -0.000000929 -0.000006327 0.000002764 19 8 -0.000008840 0.000000440 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089970 RMS 0.000033122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074609 RMS 0.000017767 Search for a saddle point. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 15 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01788 0.00207 0.00570 0.00836 0.01112 Eigenvalues --- 0.01147 0.01465 0.01697 0.01864 0.01989 Eigenvalues --- 0.02334 0.02463 0.02589 0.02826 0.03055 Eigenvalues --- 0.03320 0.03756 0.04197 0.05077 0.05934 Eigenvalues --- 0.06453 0.07451 0.08906 0.10175 0.10293 Eigenvalues --- 0.10910 0.11257 0.11378 0.11812 0.13714 Eigenvalues --- 0.15230 0.15640 0.16844 0.23673 0.24511 Eigenvalues --- 0.24770 0.25209 0.26375 0.26472 0.27584 Eigenvalues --- 0.28097 0.32075 0.33996 0.43138 0.46698 Eigenvalues --- 0.49261 0.52947 0.53261 0.60276 0.61673 Eigenvalues --- 0.73850 Eigenvectors required to have negative eigenvalues: R15 R18 D28 D21 D31 1 -0.67457 -0.47353 -0.23675 0.22605 -0.19097 D18 A24 A30 D39 R19 1 0.17588 0.15571 0.11628 0.11586 0.09699 RFO step: Lambda0=2.513787513D-09 Lambda=-2.37137314D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038987 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55774 0.00007 0.00000 0.00020 0.00020 2.55794 R2 2.73763 -0.00002 0.00000 -0.00013 -0.00013 2.73751 R3 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R4 2.75849 -0.00003 0.00000 -0.00017 -0.00017 2.75833 R5 2.06051 0.00000 0.00000 -0.00001 -0.00001 2.06050 R6 2.75973 -0.00001 0.00000 -0.00004 -0.00004 2.75969 R7 2.58589 -0.00002 0.00000 0.00007 0.00007 2.58596 R8 2.76021 -0.00001 0.00000 -0.00013 -0.00013 2.76007 R9 2.59684 0.00007 0.00000 0.00020 0.00020 2.59705 R10 2.55858 0.00007 0.00000 0.00021 0.00021 2.55879 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05904 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.04716 -0.00001 0.00000 -0.00004 -0.00004 2.04712 R14 2.04968 -0.00006 0.00000 -0.00019 -0.00019 2.04949 R15 3.97441 0.00001 0.00000 0.00024 0.00024 3.97465 R16 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R17 2.04800 -0.00002 0.00000 -0.00003 -0.00003 2.04797 R18 4.39566 0.00001 0.00000 -0.00064 -0.00064 4.39501 R19 2.74348 0.00001 0.00000 0.00013 0.00013 2.74362 R20 2.69451 0.00000 0.00000 0.00006 0.00006 2.69457 A1 2.09832 -0.00001 0.00000 -0.00004 -0.00004 2.09828 A2 2.12733 0.00001 0.00000 -0.00002 -0.00002 2.12731 A3 2.05752 0.00000 0.00000 0.00006 0.00006 2.05758 A4 2.12381 0.00000 0.00000 -0.00006 -0.00006 2.12375 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04137 0.00000 0.00000 0.00006 0.00006 2.04143 A7 2.06075 0.00002 0.00000 0.00014 0.00014 2.06089 A8 2.10314 -0.00001 0.00000 0.00009 0.00009 2.10323 A9 2.11255 -0.00001 0.00000 -0.00018 -0.00018 2.11237 A10 2.05210 -0.00001 0.00000 -0.00006 -0.00006 2.05204 A11 2.12200 0.00001 0.00000 0.00006 0.00006 2.12206 A12 2.10224 0.00000 0.00000 0.00002 0.00002 2.10226 A13 2.12231 0.00001 0.00000 0.00000 0.00000 2.12231 A14 2.04269 0.00000 0.00000 0.00005 0.00005 2.04274 A15 2.11819 0.00000 0.00000 -0.00005 -0.00005 2.11813 A16 2.10863 -0.00001 0.00000 0.00001 0.00001 2.10864 A17 2.05356 0.00000 0.00000 0.00004 0.00004 2.05360 A18 2.12099 0.00001 0.00000 -0.00005 -0.00005 2.12094 A19 2.13309 -0.00002 0.00000 -0.00027 -0.00027 2.13282 A20 2.16462 -0.00003 0.00000 -0.00027 -0.00027 2.16435 A21 1.70429 0.00002 0.00000 0.00014 0.00014 1.70443 A22 1.97791 0.00004 0.00000 0.00064 0.00064 1.97855 A23 1.74848 -0.00001 0.00000 -0.00031 -0.00031 1.74816 A24 1.36470 -0.00002 0.00000 -0.00055 -0.00055 1.36415 A25 2.11760 0.00003 0.00000 0.00020 0.00020 2.11780 A26 2.14318 0.00000 0.00000 0.00000 0.00000 2.14317 A27 1.66500 -0.00001 0.00000 0.00011 0.00011 1.66511 A28 1.96328 -0.00002 0.00000 -0.00034 -0.00034 1.96295 A29 1.81932 -0.00001 0.00000 -0.00023 -0.00023 1.81909 A30 1.54991 0.00000 0.00000 0.00047 0.00047 1.55038 A31 2.11833 -0.00001 0.00000 -0.00032 -0.00032 2.11801 A32 1.67748 0.00000 0.00000 0.00024 0.00024 1.67773 A33 1.83802 0.00001 0.00000 0.00002 0.00002 1.83804 A34 2.27710 0.00000 0.00000 -0.00022 -0.00022 2.27687 D1 0.02304 0.00000 0.00000 0.00026 0.00026 0.02330 D2 -3.12983 0.00000 0.00000 0.00032 0.00032 -3.12951 D3 -3.12608 0.00000 0.00000 0.00017 0.00017 -3.12591 D4 0.00424 0.00000 0.00000 0.00023 0.00023 0.00447 D5 0.00147 0.00000 0.00000 -0.00003 -0.00003 0.00144 D6 3.13789 0.00000 0.00000 -0.00004 -0.00004 3.13785 D7 -3.13290 0.00000 0.00000 0.00006 0.00006 -3.13283 D8 0.00353 0.00000 0.00000 0.00005 0.00005 0.00357 D9 -0.03382 0.00000 0.00000 -0.00018 -0.00018 -0.03400 D10 -3.05222 -0.00001 0.00000 -0.00060 -0.00060 -3.05282 D11 3.11857 0.00000 0.00000 -0.00024 -0.00024 3.11833 D12 0.10017 -0.00001 0.00000 -0.00066 -0.00066 0.09951 D13 0.02049 0.00000 0.00000 -0.00012 -0.00012 0.02037 D14 -2.99609 0.00000 0.00000 -0.00034 -0.00034 -2.99643 D15 3.03820 0.00000 0.00000 0.00033 0.00033 3.03852 D16 0.02162 0.00000 0.00000 0.00010 0.00010 0.02172 D17 0.10866 0.00001 0.00000 0.00079 0.00079 0.10946 D18 -2.89217 -0.00001 0.00000 -0.00017 -0.00017 -2.89234 D19 1.97935 0.00000 0.00000 0.00041 0.00041 1.97976 D20 -2.90604 0.00000 0.00000 0.00034 0.00034 -2.90571 D21 0.37631 -0.00002 0.00000 -0.00063 -0.00063 0.37568 D22 -1.03536 0.00000 0.00000 -0.00005 -0.00005 -1.03540 D23 0.00259 0.00000 0.00000 0.00035 0.00035 0.00294 D24 -3.14028 0.00000 0.00000 0.00027 0.00027 -3.14000 D25 3.02066 0.00001 0.00000 0.00058 0.00058 3.02123 D26 -0.12221 0.00000 0.00000 0.00050 0.00050 -0.12172 D27 3.06109 -0.00001 0.00000 -0.00020 -0.00020 3.06089 D28 -0.47055 0.00000 0.00000 -0.00070 -0.00070 -0.47125 D29 1.13618 0.00000 0.00000 -0.00006 -0.00006 1.13612 D30 0.04806 -0.00002 0.00000 -0.00042 -0.00042 0.04764 D31 2.79960 -0.00001 0.00000 -0.00092 -0.00092 2.79868 D32 -1.87685 -0.00001 0.00000 -0.00029 -0.00029 -1.87714 D33 -0.01424 0.00000 0.00000 -0.00029 -0.00029 -0.01453 D34 3.13272 0.00000 0.00000 -0.00027 -0.00027 3.13245 D35 3.12868 0.00000 0.00000 -0.00020 -0.00020 3.12848 D36 -0.00754 0.00000 0.00000 -0.00019 -0.00019 -0.00772 D37 0.69596 0.00001 0.00000 0.00016 0.00016 0.69612 D38 2.87404 -0.00001 0.00000 -0.00017 -0.00017 2.87387 D39 -1.45562 0.00004 0.00000 0.00047 0.00047 -1.45515 D40 -1.11132 0.00001 0.00000 0.00004 0.00004 -1.11129 D41 1.24342 0.00001 0.00000 -0.00009 -0.00009 1.24333 D42 3.00329 -0.00001 0.00000 -0.00016 -0.00016 3.00313 D43 -0.92516 -0.00001 0.00000 -0.00028 -0.00028 -0.92544 D44 1.03252 0.00001 0.00000 0.00008 0.00008 1.03260 D45 -2.89593 0.00001 0.00000 -0.00004 -0.00004 -2.89597 D46 0.24688 0.00001 0.00000 -0.00004 -0.00004 0.24684 D47 -1.78001 -0.00001 0.00000 -0.00019 -0.00019 -1.78019 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001121 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-1.173112D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3535 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4487 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4604 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3742 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3539 -DE/DX = 0.0001 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0846 -DE/DX = -0.0001 ! ! R15 R(10,17) 2.1032 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0827 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0838 -DE/DX = 0.0 ! ! R18 R(11,18) 2.3261 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2247 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8868 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8872 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6851 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.35 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9619 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0725 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5012 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0402 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5766 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5817 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4493 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.5996 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0373 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3631 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8154 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6602 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5236 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.217 -DE/DX = 0.0 ! ! A20 A(3,10,16) 124.0235 -DE/DX = 0.0 ! ! A21 A(3,10,17) 97.6488 -DE/DX = 0.0 ! ! A22 A(7,10,16) 113.326 -DE/DX = 0.0 ! ! A23 A(7,10,17) 100.1804 -DE/DX = 0.0 ! ! A24 A(16,10,17) 78.1917 -DE/DX = 0.0 ! ! A25 A(4,11,14) 121.3295 -DE/DX = 0.0 ! ! A26 A(4,11,15) 122.7949 -DE/DX = 0.0 ! ! A27 A(4,11,18) 95.3975 -DE/DX = 0.0 ! ! A28 A(14,11,15) 112.4878 -DE/DX = 0.0 ! ! A29 A(14,11,18) 104.2395 -DE/DX = 0.0 ! ! A30 A(15,11,18) 88.8036 -DE/DX = 0.0 ! ! A31 A(10,17,18) 121.3713 -DE/DX = 0.0 ! ! A32 A(11,18,17) 96.1128 -DE/DX = 0.0 ! ! A33 A(11,18,19) 105.3109 -DE/DX = 0.0 ! ! A34 A(17,18,19) 130.4681 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.32 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.3261 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.1111 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2429 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0842 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7879 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.5017 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.202 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9378 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.8794 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6812 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.7396 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1741 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.6632 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.0758 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2385 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 6.226 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -165.709 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) 113.4085 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.5039 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 21.5611 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) -59.3215 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1485 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9247 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.0708 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -7.0023 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 175.3877 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -26.9605 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 65.0985 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 2.7536 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 160.4053 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -107.5357 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.8161 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.4918 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.2602 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.4319 -DE/DX = 0.0 ! ! D37 D(3,10,17,18) 39.8759 -DE/DX = 0.0 ! ! D38 D(7,10,17,18) 164.6703 -DE/DX = 0.0 ! ! D39 D(16,10,17,18) -83.401 -DE/DX = 0.0 ! ! D40 D(4,11,18,17) -63.674 -DE/DX = 0.0 ! ! D41 D(4,11,18,19) 71.2425 -DE/DX = 0.0 ! ! D42 D(14,11,18,17) 172.0759 -DE/DX = 0.0 ! ! D43 D(14,11,18,19) -53.0076 -DE/DX = 0.0 ! ! D44 D(15,11,18,17) 59.1589 -DE/DX = 0.0 ! ! D45 D(15,11,18,19) -165.9245 -DE/DX = 0.0 ! ! D46 D(10,17,18,11) 14.1453 -DE/DX = 0.0 ! ! D47 D(10,17,18,19) -101.9869 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.808306 0.471562 -0.703714 2 6 0 1.845813 1.314233 -0.261597 3 6 0 0.663614 0.826271 0.442049 4 6 0 0.518504 -0.615432 0.624162 5 6 0 1.583872 -1.472495 0.110454 6 6 0 2.671304 -0.957635 -0.510489 7 1 0 -0.352365 2.721969 0.470105 8 1 0 3.697422 0.832838 -1.215879 9 1 0 1.924933 2.391988 -0.406860 10 6 0 -0.343802 1.685918 0.786465 11 6 0 -0.638295 -1.165090 1.122249 12 1 0 1.466035 -2.546686 0.249940 13 1 0 3.469589 -1.597914 -0.886169 14 1 0 -0.769541 -2.237877 1.186753 15 1 0 -1.308641 -0.625131 1.780737 16 1 0 -1.131971 1.445721 1.491836 17 8 0 -1.828237 0.898711 -0.478475 18 16 0 -1.972645 -0.532454 -0.674955 19 8 0 -1.563376 -1.363723 -1.758747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353498 0.000000 3 C 2.457295 1.459733 0.000000 4 C 2.861469 2.503982 1.460387 0.000000 5 C 2.437512 2.823630 2.498231 1.460638 0.000000 6 C 1.448692 2.429973 2.849644 2.457455 1.353942 7 H 4.053644 2.710921 2.150970 3.452592 4.633777 8 H 1.087824 2.137956 3.457277 3.948260 3.397177 9 H 2.134598 1.090375 2.182439 3.476438 3.913843 10 C 3.692029 2.455809 1.368393 2.462950 3.761448 11 C 4.229874 3.772647 2.474501 1.374190 2.460946 12 H 3.438164 3.913132 3.472410 2.183484 1.089601 13 H 2.180210 3.392247 3.938824 3.457640 2.136566 14 H 4.869898 4.642766 3.463744 2.146601 2.698663 15 H 4.931987 4.228811 2.790778 2.162457 3.445940 16 H 4.614673 3.458180 2.170229 2.779438 4.219005 17 O 4.661622 3.703827 2.657429 3.002604 4.196659 18 S 4.885322 4.261659 3.169178 2.810767 3.761563 19 O 4.857260 4.586445 3.820872 3.251526 3.662092 6 7 8 9 10 6 C 0.000000 7 H 4.862471 0.000000 8 H 2.180891 4.776205 0.000000 9 H 3.433334 2.462527 2.495432 0.000000 10 C 4.214419 1.083310 4.590057 2.658894 0.000000 11 C 3.696257 3.951744 5.315732 4.643395 2.885779 12 H 2.134481 5.577973 4.306843 5.003247 4.634469 13 H 1.090115 5.925217 2.463569 4.305232 5.303132 14 H 4.044634 5.028688 5.929223 5.588868 3.967071 15 H 4.604372 3.719584 6.013822 4.934024 2.694520 16 H 4.924462 1.811223 5.570492 3.720904 1.084644 17 O 4.867537 2.530271 5.575035 4.039962 2.103167 18 S 4.666272 3.811527 5.857156 4.880097 3.116095 19 O 4.433461 4.809076 5.726743 5.301063 4.155210 11 12 13 14 15 11 C 0.000000 12 H 2.664195 0.000000 13 H 4.593015 2.491012 0.000000 14 H 1.082709 2.443517 4.762014 0.000000 15 H 1.083755 3.706014 5.557893 1.801221 0.000000 16 H 2.682656 4.922525 6.007743 3.713937 2.098358 17 O 2.870114 4.822196 5.870801 3.705672 2.774187 18 S 2.326082 4.091097 5.549570 2.796763 2.545567 19 O 3.032387 3.822507 5.113411 3.173372 3.624687 16 17 18 19 16 H 0.000000 17 O 2.160124 0.000000 18 S 3.052031 1.451789 0.000000 19 O 4.318030 2.613016 1.425873 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777871 0.148937 0.767257 2 6 0 -1.935406 1.173684 0.498738 3 6 0 -0.762406 0.999019 -0.352368 4 6 0 -0.489565 -0.334576 -0.881341 5 6 0 -1.427816 -1.401458 -0.542357 6 6 0 -2.515071 -1.170884 0.230864 7 1 0 0.058476 2.949864 0.031070 8 1 0 -3.660683 0.278770 1.389469 9 1 0 -2.109595 2.171765 0.901741 10 6 0 0.129730 2.022312 -0.524024 11 6 0 0.678439 -0.619766 -1.546797 12 1 0 -1.215140 -2.393127 -0.940593 13 1 0 -3.218932 -1.966284 0.476362 14 1 0 0.909459 -1.626128 -1.872564 15 1 0 1.245620 0.130642 -2.085053 16 1 0 0.887131 2.043362 -1.300138 17 8 0 1.767849 1.131711 0.448965 18 16 0 2.065063 -0.280377 0.289707 19 8 0 1.814958 -1.382516 1.159105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6570648 0.8110069 0.6891145 ********************************************************************** 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 -- -1.16689 -1.09741 -1.08155 -1.01589 -0.98977 Alpha occ. eigenvalues -- -0.90295 -0.84628 -0.77302 -0.74638 -0.71334 Alpha occ. eigenvalues -- -0.63299 -0.61059 -0.59127 -0.56408 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51027 -0.49620 Alpha occ. eigenvalues -- -0.47864 -0.45411 -0.43959 -0.43347 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37829 -0.34187 -0.31065 Alpha virt. eigenvalues -- -0.03544 -0.00813 0.02269 0.03186 0.04512 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18170 0.18734 0.19373 0.20683 Alpha virt. eigenvalues -- 0.20817 0.21285 0.21436 0.21471 0.22321 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209017 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079335 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141796 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808492 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.242989 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058312 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.852601 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856482 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101676 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838223 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.857450 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826424 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826650 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848841 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645442 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808452 19 O 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621882 Mulliken charges: 1 1 C -0.209017 2 C -0.079335 3 C -0.141796 4 C 0.191508 5 C -0.242989 6 C -0.058312 7 H 0.147399 8 H 0.153599 9 H 0.143518 10 C -0.101676 11 C -0.529537 12 H 0.161777 13 H 0.142550 14 H 0.173576 15 H 0.173350 16 H 0.151159 17 O -0.645442 18 S 1.191548 19 O -0.621882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055418 2 C 0.064183 3 C -0.141796 4 C 0.191508 5 C -0.081212 6 C 0.084238 10 C 0.196883 11 C -0.182610 17 O -0.645442 18 S 1.191548 19 O -0.621882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4310 Y= 1.3974 Z= -2.4940 Tot= 2.8911 N-N= 3.410705185479D+02 E-N=-6.107214388239D+02 KE=-3.438868422471D+01 1\1\GINC-CX1-102-17-1\FTS\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\02-Nov-2017\0\ \# opt=(calcfc,ts,noeigen) freq rpm6 geom=connectivity\\Title Card Req uired\\0,1\C,2.8083060727,0.4715615696,-0.7037143511\C,1.8458125102,1. 3142329799,-0.2615972446\C,0.6636135803,0.8262711781,0.4420490645\C,0. 5185040859,-0.6154316801,0.6241624444\C,1.5838723575,-1.4724948952,0.1 104544196\C,2.6713042953,-0.9576352066,-0.510488785\H,-0.3523650607,2. 721969254,0.4701045249\H,3.697422086,0.8328377089,-1.2158794974\H,1.92 49328751,2.3919880658,-0.4068596584\C,-0.3438022193,1.6859176334,0.786 4646082\C,-0.6382951409,-1.1650898652,1.1222492484\H,1.4660347065,-2.5 46686403,0.2499402708\H,3.4695888761,-1.5979141013,-0.886168583\H,-0.7 695405365,-2.2378773719,1.1867525119\H,-1.308641432,-0.6251313466,1.78 07370442\H,-1.1319706991,1.4457210573,1.4918364187\O,-1.8282369292,0.8 987106736,-0.4784749647\S,-1.9726447991,-0.532454476,-0.6749547554\O,- 1.5633763088,-1.3637233645,-1.7587468661\\Version=ES64L-G09RevD.01\Sta te=1-A\HF=-0.0054081\RMSD=6.687e-09\RMSF=3.312e-05\Dipole=0.0641543,0. 3120888,1.0918959\PG=C01 [X(C8H8O2S1)]\\@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 0 minutes 46.4 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 21:24:45 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=2,116=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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8083060727,0.4715615696,-0.7037143511 C,0,1.8458125102,1.3142329799,-0.2615972446 C,0,0.6636135803,0.8262711781,0.4420490645 C,0,0.5185040859,-0.6154316801,0.6241624444 C,0,1.5838723575,-1.4724948952,0.1104544196 C,0,2.6713042953,-0.9576352066,-0.510488785 H,0,-0.3523650607,2.721969254,0.4701045249 H,0,3.697422086,0.8328377089,-1.2158794974 H,0,1.9249328751,2.3919880658,-0.4068596584 C,0,-0.3438022193,1.6859176334,0.7864646082 C,0,-0.6382951409,-1.1650898652,1.1222492484 H,0,1.4660347065,-2.546686403,0.2499402708 H,0,3.4695888761,-1.5979141013,-0.886168583 H,0,-0.7695405365,-2.2378773719,1.1867525119 H,0,-1.308641432,-0.6251313466,1.7807370442 H,0,-1.1319706991,1.4457210573,1.4918364187 O,0,-1.8282369292,0.8987106736,-0.4784749647 S,0,-1.9726447991,-0.532454476,-0.6749547554 O,0,-1.5633763088,-1.3637233645,-1.7587468661 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3535 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4487 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4604 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3684 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3742 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3539 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0846 calculate D2E/DX2 analytically ! ! R15 R(10,17) 2.1032 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0827 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(11,18) 2.3261 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2247 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8868 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8872 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6851 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.35 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9619 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0725 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5012 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0402 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5766 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5817 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4493 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5996 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0373 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3631 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8154 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6602 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5236 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.217 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 124.0235 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 97.6488 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 113.326 calculate D2E/DX2 analytically ! ! A23 A(7,10,17) 100.1804 calculate D2E/DX2 analytically ! ! A24 A(16,10,17) 78.1917 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 121.3295 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 122.7949 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 95.3975 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 112.4878 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 104.2395 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 88.8036 calculate D2E/DX2 analytically ! ! A31 A(10,17,18) 121.3713 calculate D2E/DX2 analytically ! ! A32 A(11,18,17) 96.1128 calculate D2E/DX2 analytically ! ! A33 A(11,18,19) 105.3109 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 130.4681 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.32 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3261 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.1111 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2429 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0842 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7879 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.5017 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.202 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9378 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.8794 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.6812 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.7396 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1741 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.6632 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.0758 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2385 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 6.226 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -165.709 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) 113.4085 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.5039 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 21.5611 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) -59.3215 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1485 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.9247 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.0708 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -7.0023 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 175.3877 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -26.9605 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 65.0985 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 2.7536 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 160.4053 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -107.5357 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.8161 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.4918 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.2602 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.4319 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,18) 39.8759 calculate D2E/DX2 analytically ! ! D38 D(7,10,17,18) 164.6703 calculate D2E/DX2 analytically ! ! D39 D(16,10,17,18) -83.401 calculate D2E/DX2 analytically ! ! D40 D(4,11,18,17) -63.674 calculate D2E/DX2 analytically ! ! D41 D(4,11,18,19) 71.2425 calculate D2E/DX2 analytically ! ! D42 D(14,11,18,17) 172.0759 calculate D2E/DX2 analytically ! ! D43 D(14,11,18,19) -53.0076 calculate D2E/DX2 analytically ! ! D44 D(15,11,18,17) 59.1589 calculate D2E/DX2 analytically ! ! D45 D(15,11,18,19) -165.9245 calculate D2E/DX2 analytically ! ! D46 D(10,17,18,11) 14.1453 calculate D2E/DX2 analytically ! ! D47 D(10,17,18,19) -101.9869 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.808306 0.471562 -0.703714 2 6 0 1.845813 1.314233 -0.261597 3 6 0 0.663614 0.826271 0.442049 4 6 0 0.518504 -0.615432 0.624162 5 6 0 1.583872 -1.472495 0.110454 6 6 0 2.671304 -0.957635 -0.510489 7 1 0 -0.352365 2.721969 0.470105 8 1 0 3.697422 0.832838 -1.215879 9 1 0 1.924933 2.391988 -0.406860 10 6 0 -0.343802 1.685918 0.786465 11 6 0 -0.638295 -1.165090 1.122249 12 1 0 1.466035 -2.546686 0.249940 13 1 0 3.469589 -1.597914 -0.886169 14 1 0 -0.769541 -2.237877 1.186753 15 1 0 -1.308641 -0.625131 1.780737 16 1 0 -1.131971 1.445721 1.491836 17 8 0 -1.828237 0.898711 -0.478475 18 16 0 -1.972645 -0.532454 -0.674955 19 8 0 -1.563376 -1.363723 -1.758747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353498 0.000000 3 C 2.457295 1.459733 0.000000 4 C 2.861469 2.503982 1.460387 0.000000 5 C 2.437512 2.823630 2.498231 1.460638 0.000000 6 C 1.448692 2.429973 2.849644 2.457455 1.353942 7 H 4.053644 2.710921 2.150970 3.452592 4.633777 8 H 1.087824 2.137956 3.457277 3.948260 3.397177 9 H 2.134598 1.090375 2.182439 3.476438 3.913843 10 C 3.692029 2.455809 1.368393 2.462950 3.761448 11 C 4.229874 3.772647 2.474501 1.374190 2.460946 12 H 3.438164 3.913132 3.472410 2.183484 1.089601 13 H 2.180210 3.392247 3.938824 3.457640 2.136566 14 H 4.869898 4.642766 3.463744 2.146601 2.698663 15 H 4.931987 4.228811 2.790778 2.162457 3.445940 16 H 4.614673 3.458180 2.170229 2.779438 4.219005 17 O 4.661622 3.703827 2.657429 3.002604 4.196659 18 S 4.885322 4.261659 3.169178 2.810767 3.761563 19 O 4.857260 4.586445 3.820872 3.251526 3.662092 6 7 8 9 10 6 C 0.000000 7 H 4.862471 0.000000 8 H 2.180891 4.776205 0.000000 9 H 3.433334 2.462527 2.495432 0.000000 10 C 4.214419 1.083310 4.590057 2.658894 0.000000 11 C 3.696257 3.951744 5.315732 4.643395 2.885779 12 H 2.134481 5.577973 4.306843 5.003247 4.634469 13 H 1.090115 5.925217 2.463569 4.305232 5.303132 14 H 4.044634 5.028688 5.929223 5.588868 3.967071 15 H 4.604372 3.719584 6.013822 4.934024 2.694520 16 H 4.924462 1.811223 5.570492 3.720904 1.084644 17 O 4.867537 2.530271 5.575035 4.039962 2.103167 18 S 4.666272 3.811527 5.857156 4.880097 3.116095 19 O 4.433461 4.809076 5.726743 5.301063 4.155210 11 12 13 14 15 11 C 0.000000 12 H 2.664195 0.000000 13 H 4.593015 2.491012 0.000000 14 H 1.082709 2.443517 4.762014 0.000000 15 H 1.083755 3.706014 5.557893 1.801221 0.000000 16 H 2.682656 4.922525 6.007743 3.713937 2.098358 17 O 2.870114 4.822196 5.870801 3.705672 2.774187 18 S 2.326082 4.091097 5.549570 2.796763 2.545567 19 O 3.032387 3.822507 5.113411 3.173372 3.624687 16 17 18 19 16 H 0.000000 17 O 2.160124 0.000000 18 S 3.052031 1.451789 0.000000 19 O 4.318030 2.613016 1.425873 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777871 0.148937 0.767257 2 6 0 -1.935406 1.173684 0.498738 3 6 0 -0.762406 0.999019 -0.352368 4 6 0 -0.489565 -0.334576 -0.881341 5 6 0 -1.427816 -1.401458 -0.542357 6 6 0 -2.515071 -1.170884 0.230864 7 1 0 0.058476 2.949864 0.031070 8 1 0 -3.660683 0.278770 1.389469 9 1 0 -2.109595 2.171765 0.901741 10 6 0 0.129730 2.022312 -0.524024 11 6 0 0.678439 -0.619766 -1.546797 12 1 0 -1.215140 -2.393127 -0.940593 13 1 0 -3.218932 -1.966284 0.476362 14 1 0 0.909459 -1.626128 -1.872564 15 1 0 1.245620 0.130642 -2.085053 16 1 0 0.887131 2.043362 -1.300138 17 8 0 1.767849 1.131711 0.448965 18 16 0 2.065063 -0.280377 0.289707 19 8 0 1.814958 -1.382516 1.159105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6570648 0.8110069 0.6891145 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705185479 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: "chk.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) = -0.540810763988E-02 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.30D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.61D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.31D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.45 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 -- -1.16689 -1.09741 -1.08155 -1.01589 -0.98977 Alpha occ. eigenvalues -- -0.90295 -0.84628 -0.77302 -0.74638 -0.71334 Alpha occ. eigenvalues -- -0.63299 -0.61059 -0.59127 -0.56408 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51027 -0.49620 Alpha occ. eigenvalues -- -0.47864 -0.45411 -0.43959 -0.43347 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37829 -0.34187 -0.31065 Alpha virt. eigenvalues -- -0.03544 -0.00813 0.02269 0.03186 0.04512 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18170 0.18734 0.19373 0.20683 Alpha virt. eigenvalues -- 0.20817 0.21285 0.21436 0.21471 0.22321 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209017 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079335 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141796 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808492 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.242989 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058312 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.852601 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856482 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101676 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838223 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.857450 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826424 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826650 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848841 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645442 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808452 19 O 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621882 Mulliken charges: 1 1 C -0.209017 2 C -0.079335 3 C -0.141796 4 C 0.191508 5 C -0.242989 6 C -0.058312 7 H 0.147399 8 H 0.153599 9 H 0.143518 10 C -0.101676 11 C -0.529537 12 H 0.161777 13 H 0.142550 14 H 0.173576 15 H 0.173350 16 H 0.151159 17 O -0.645442 18 S 1.191548 19 O -0.621882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055418 2 C 0.064183 3 C -0.141796 4 C 0.191508 5 C -0.081212 6 C 0.084238 10 C 0.196883 11 C -0.182610 17 O -0.645442 18 S 1.191548 19 O -0.621882 APT charges: 1 1 C -0.388658 2 C 0.002180 3 C -0.389097 4 C 0.421622 5 C -0.377188 6 C 0.092037 7 H 0.187642 8 H 0.194600 9 H 0.161255 10 C 0.035138 11 C -0.820107 12 H 0.181010 13 H 0.172847 14 H 0.226156 15 H 0.186405 16 H 0.133744 17 O -0.519068 18 S 1.084170 19 O -0.584699 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194058 2 C 0.163436 3 C -0.389097 4 C 0.421622 5 C -0.196178 6 C 0.264884 10 C 0.356524 11 C -0.407545 17 O -0.519068 18 S 1.084170 19 O -0.584699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4310 Y= 1.3974 Z= -2.4940 Tot= 2.8911 N-N= 3.410705185479D+02 E-N=-6.107214388156D+02 KE=-3.438868422543D+01 Exact polarizability: 132.184 0.550 127.146 -18.922 2.757 60.015 Approx polarizability: 99.414 5.329 124.244 -19.044 -1.582 50.925 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.1569 -2.4556 -1.1423 -0.4502 -0.0032 0.8592 Low frequencies --- 1.6964 63.4530 84.0941 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2167838 16.0857531 44.7213024 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.1569 63.4530 84.0940 Red. masses -- 7.0630 7.4406 5.2948 Frc consts -- 0.4619 0.0177 0.0221 IR Inten -- 32.6426 1.6158 0.0357 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.21 -0.11 0.18 0.06 0.01 -0.01 2 6 0.05 -0.01 -0.01 0.16 -0.09 0.15 -0.06 0.07 -0.16 3 6 0.03 -0.07 0.04 0.06 -0.01 -0.02 -0.01 0.06 -0.08 4 6 0.00 0.00 0.06 0.03 0.02 -0.10 0.06 0.05 -0.01 5 6 0.01 0.02 -0.02 0.03 0.01 -0.15 0.20 -0.02 0.17 6 6 -0.01 0.02 -0.01 0.12 -0.06 0.00 0.22 -0.04 0.20 7 1 0.44 -0.26 0.40 0.04 0.00 -0.04 -0.04 0.06 -0.05 8 1 0.00 0.04 -0.04 0.30 -0.18 0.32 0.03 0.01 -0.04 9 1 0.05 0.00 -0.02 0.21 -0.12 0.26 -0.18 0.11 -0.32 10 6 0.32 -0.17 0.22 0.01 0.02 -0.07 0.01 0.06 -0.03 11 6 0.22 -0.01 0.26 0.03 0.04 -0.10 0.05 0.08 -0.05 12 1 0.00 0.02 -0.02 -0.04 0.05 -0.29 0.30 -0.05 0.31 13 1 0.00 0.01 -0.02 0.13 -0.07 -0.01 0.34 -0.10 0.38 14 1 0.15 -0.02 0.25 0.03 0.06 -0.15 0.08 0.09 -0.04 15 1 -0.03 -0.04 -0.06 0.07 0.06 -0.03 -0.01 0.10 -0.09 16 1 -0.05 0.00 -0.14 -0.04 0.05 -0.12 0.09 0.04 0.05 17 8 -0.30 0.10 -0.15 0.08 0.04 -0.14 -0.11 -0.04 0.13 18 16 -0.09 0.01 -0.13 -0.10 -0.02 0.04 -0.08 -0.02 0.00 19 8 -0.03 0.05 -0.02 -0.42 0.14 0.16 -0.17 -0.14 -0.17 4 5 6 A A A Frequencies -- 115.0916 176.7329 223.9735 Red. masses -- 6.5491 8.9274 4.8672 Frc consts -- 0.0511 0.1643 0.1439 IR Inten -- 2.6361 1.3680 19.2356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.02 -0.17 0.03 -0.04 0.02 0.02 -0.03 0.06 2 6 -0.16 -0.01 -0.05 -0.11 0.05 -0.09 -0.02 0.01 0.08 3 6 -0.03 0.01 0.13 -0.08 0.11 -0.06 -0.07 0.07 -0.01 4 6 0.03 0.02 0.13 -0.03 0.15 -0.10 0.07 0.05 0.12 5 6 0.10 -0.03 0.15 0.06 0.08 -0.07 0.03 0.06 -0.03 6 6 -0.02 -0.04 -0.02 0.14 -0.03 0.08 -0.02 0.03 -0.09 7 1 -0.06 0.00 0.23 -0.01 0.03 0.22 -0.27 0.22 -0.34 8 1 -0.32 -0.01 -0.36 0.04 -0.10 0.05 0.08 -0.10 0.16 9 1 -0.25 0.00 -0.11 -0.24 0.07 -0.18 0.00 -0.03 0.16 10 6 -0.04 0.03 0.19 -0.03 0.11 0.09 -0.20 0.15 -0.20 11 6 0.02 0.08 0.06 -0.01 0.16 -0.08 0.20 0.03 0.31 12 1 0.25 -0.06 0.29 0.09 0.10 -0.12 0.03 0.08 -0.09 13 1 0.01 -0.08 -0.03 0.27 -0.11 0.19 -0.08 0.03 -0.24 14 1 0.02 0.10 0.00 -0.04 0.19 -0.19 0.21 0.01 0.37 15 1 -0.08 0.12 0.01 0.01 0.20 0.00 0.14 0.01 0.19 16 1 -0.02 0.08 0.20 -0.03 0.19 0.09 -0.15 0.06 -0.15 17 8 0.28 -0.01 -0.18 -0.10 -0.16 -0.18 -0.05 -0.06 -0.11 18 16 0.08 -0.07 -0.10 -0.10 -0.18 -0.03 0.02 -0.06 -0.01 19 8 -0.21 0.10 0.04 0.31 0.05 0.38 -0.01 -0.11 -0.06 7 8 9 A A A Frequencies -- 242.5612 295.2458 304.6954 Red. masses -- 3.9083 14.1877 9.1194 Frc consts -- 0.1355 0.7287 0.4988 IR Inten -- 0.1983 60.2103 71.1073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.13 -0.02 -0.04 -0.03 0.07 -0.04 0.02 2 6 0.14 -0.04 0.16 -0.05 -0.01 -0.05 0.01 -0.01 -0.07 3 6 0.10 -0.02 0.11 0.01 0.01 0.04 0.06 0.02 -0.03 4 6 0.09 -0.02 0.09 -0.04 0.04 -0.02 0.04 -0.02 0.04 5 6 0.15 -0.05 0.16 -0.02 0.00 -0.04 -0.01 -0.01 -0.05 6 6 -0.03 0.03 -0.12 0.04 -0.06 0.06 0.01 -0.03 -0.02 7 1 -0.04 0.09 -0.18 0.20 -0.09 0.21 -0.22 0.11 -0.02 8 1 -0.14 0.07 -0.27 -0.07 -0.02 -0.11 0.12 -0.04 0.09 9 1 0.27 -0.09 0.36 -0.15 0.01 -0.14 -0.04 0.00 -0.11 10 6 -0.02 0.04 -0.09 0.09 -0.02 0.09 -0.04 0.09 0.04 11 6 -0.04 0.04 -0.13 -0.03 0.01 0.03 0.08 -0.18 0.16 12 1 0.28 -0.10 0.37 -0.02 0.03 -0.10 -0.06 0.02 -0.14 13 1 -0.12 0.07 -0.25 0.12 -0.09 0.15 -0.03 -0.01 -0.07 14 1 -0.05 0.07 -0.24 -0.01 0.00 0.07 0.02 -0.27 0.36 15 1 -0.07 0.08 -0.11 0.10 0.00 0.15 0.05 -0.33 -0.09 16 1 -0.07 0.01 -0.14 -0.09 0.07 -0.09 0.18 0.11 0.26 17 8 -0.08 -0.01 -0.03 0.27 0.22 -0.48 0.34 0.09 0.25 18 16 -0.12 -0.01 -0.01 -0.21 0.09 0.32 -0.31 0.01 -0.18 19 8 0.06 -0.01 0.03 0.15 -0.34 -0.22 0.12 0.06 0.02 10 11 12 A A A Frequencies -- 348.7563 420.2767 434.7140 Red. masses -- 2.7511 2.6360 2.5798 Frc consts -- 0.1972 0.2743 0.2872 IR Inten -- 15.1667 2.6873 9.3347 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.04 -0.07 -0.10 0.08 -0.08 0.10 2 6 0.05 -0.01 -0.01 -0.03 -0.02 0.09 -0.06 0.01 -0.05 3 6 0.05 0.01 -0.03 0.01 0.13 0.09 -0.09 0.11 -0.12 4 6 0.06 0.01 -0.04 -0.06 0.15 0.01 -0.03 0.07 0.03 5 6 0.03 0.03 0.01 0.02 0.06 -0.06 0.10 -0.01 0.13 6 6 0.02 0.02 -0.01 0.07 -0.10 0.03 -0.09 -0.01 -0.15 7 1 -0.29 0.05 0.34 0.32 0.10 -0.21 0.21 -0.04 0.07 8 1 0.02 0.04 -0.02 -0.16 -0.09 -0.26 0.29 -0.19 0.41 9 1 0.06 -0.01 0.01 -0.10 -0.07 0.17 -0.08 -0.03 0.02 10 6 -0.10 0.17 0.16 0.11 0.02 -0.09 0.10 -0.02 0.02 11 6 -0.02 -0.24 -0.05 -0.11 -0.11 0.05 -0.08 -0.02 -0.02 12 1 0.03 0.01 0.04 0.12 0.10 -0.12 0.26 -0.04 0.27 13 1 0.02 0.02 -0.02 0.22 -0.19 0.16 -0.26 0.05 -0.45 14 1 -0.17 -0.34 0.15 -0.32 -0.22 0.22 -0.11 -0.07 0.12 15 1 0.12 -0.43 -0.14 0.06 -0.33 -0.07 -0.09 -0.11 -0.14 16 1 -0.04 0.44 0.24 0.01 -0.21 -0.20 0.11 -0.07 0.03 17 8 -0.09 -0.02 -0.07 -0.02 -0.01 0.03 0.01 0.01 -0.01 18 16 0.03 0.01 0.02 0.02 0.00 -0.01 0.01 0.00 0.01 19 8 -0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0023 490.0775 557.9996 Red. masses -- 2.8207 4.8930 6.7875 Frc consts -- 0.3336 0.6924 1.2452 IR Inten -- 6.1420 0.6681 1.6867 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.07 -0.16 0.05 0.14 0.22 0.12 -0.12 2 6 -0.09 0.05 -0.11 -0.17 0.04 0.10 -0.02 0.34 0.11 3 6 0.11 -0.01 0.19 -0.15 -0.10 0.08 -0.15 -0.04 0.07 4 6 0.12 -0.03 0.21 0.16 0.04 -0.11 -0.14 -0.07 0.05 5 6 -0.02 0.01 -0.06 0.13 0.16 -0.02 0.11 -0.30 -0.15 6 6 0.00 -0.01 -0.03 0.11 0.18 -0.05 0.24 0.08 -0.14 7 1 -0.07 0.16 -0.26 0.12 -0.15 -0.09 -0.07 -0.11 0.10 8 1 0.09 -0.07 0.10 -0.16 -0.12 0.15 0.17 -0.14 -0.13 9 1 -0.36 0.14 -0.46 -0.10 0.08 0.02 -0.01 0.31 0.13 10 6 0.03 0.02 -0.02 -0.07 -0.21 0.00 -0.12 -0.10 0.07 11 6 -0.06 -0.03 -0.07 0.13 -0.12 -0.13 -0.14 -0.03 0.10 12 1 -0.19 0.09 -0.37 0.05 0.11 0.03 0.13 -0.30 -0.09 13 1 -0.13 0.04 -0.23 0.16 0.07 -0.18 0.10 0.23 0.00 14 1 -0.17 0.00 -0.23 -0.02 -0.21 0.01 -0.11 -0.03 0.13 15 1 -0.04 -0.01 -0.02 0.27 -0.30 -0.23 -0.14 -0.03 0.10 16 1 0.08 -0.11 0.02 -0.14 -0.40 -0.09 -0.13 -0.12 0.07 17 8 -0.06 -0.01 -0.03 0.03 0.01 0.01 0.00 0.00 -0.01 18 16 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 19 8 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 16 17 18 A A A Frequencies -- 702.8110 711.1066 747.8700 Red. masses -- 1.1913 2.2666 1.1281 Frc consts -- 0.3467 0.6753 0.3718 IR Inten -- 23.5728 0.2296 5.8435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.02 -0.02 0.01 -0.04 0.01 0.00 0.01 2 6 -0.01 0.00 0.01 0.02 -0.01 0.03 0.01 -0.01 0.01 3 6 -0.03 0.02 -0.05 -0.12 0.05 -0.17 0.03 -0.02 0.04 4 6 0.02 -0.01 0.04 0.12 -0.04 0.20 -0.03 0.01 -0.05 5 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 0.00 0.01 6 6 0.01 0.00 0.01 0.04 -0.01 0.05 0.00 0.00 0.01 7 1 -0.36 0.21 -0.41 0.17 -0.17 0.29 -0.15 0.09 -0.18 8 1 0.05 -0.04 0.10 -0.12 0.04 -0.18 -0.06 0.03 -0.10 9 1 0.17 -0.08 0.27 0.13 -0.06 0.22 -0.06 0.03 -0.11 10 6 0.04 -0.04 0.05 0.00 -0.02 0.00 0.00 0.00 0.01 11 6 0.00 -0.01 0.00 -0.02 0.01 -0.06 -0.01 0.05 -0.03 12 1 0.01 0.00 0.00 -0.32 0.15 -0.53 -0.05 0.02 -0.07 13 1 0.10 -0.04 0.13 -0.04 0.01 -0.08 -0.06 0.03 -0.09 14 1 -0.06 0.02 -0.11 0.10 -0.02 0.10 0.35 -0.08 0.59 15 1 0.03 0.01 0.06 -0.28 0.02 -0.30 -0.35 -0.04 -0.49 16 1 0.46 -0.23 0.45 -0.09 0.10 -0.08 0.12 -0.07 0.12 17 8 -0.02 0.00 -0.03 0.01 0.01 0.01 -0.01 -0.01 -0.01 18 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 812.6253 821.9004 853.9934 Red. masses -- 1.2637 5.8136 2.9252 Frc consts -- 0.4917 2.3138 1.2569 IR Inten -- 41.5736 3.1802 32.3506 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 0.28 -0.04 -0.20 -0.06 0.01 0.03 2 6 0.04 -0.02 0.05 0.02 0.23 0.06 -0.11 0.08 0.08 3 6 -0.02 0.01 -0.05 -0.10 -0.03 0.05 0.01 0.14 0.01 4 6 -0.03 0.01 -0.05 0.10 0.05 -0.06 0.06 -0.10 -0.07 5 6 0.03 -0.01 0.05 -0.10 0.17 0.12 -0.05 -0.16 0.00 6 6 0.03 -0.01 0.04 -0.22 -0.26 0.08 -0.03 -0.03 0.01 7 1 -0.09 0.02 -0.06 -0.02 -0.05 -0.05 0.52 0.14 0.02 8 1 -0.33 0.13 -0.48 0.26 0.07 -0.19 -0.06 -0.13 0.06 9 1 -0.17 0.07 -0.26 -0.10 0.16 0.13 -0.15 0.03 0.18 10 6 0.01 -0.02 0.01 -0.11 -0.11 0.05 0.07 0.13 0.01 11 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 -0.07 -0.07 12 1 -0.13 0.05 -0.20 0.01 0.23 0.00 -0.17 -0.18 0.00 13 1 -0.27 0.12 -0.43 -0.28 -0.16 0.11 -0.10 0.05 0.08 14 1 -0.11 0.02 -0.13 0.04 -0.05 -0.02 0.55 0.02 0.03 15 1 0.20 0.00 0.24 0.30 -0.15 -0.12 0.11 0.12 0.17 16 1 0.16 -0.05 0.15 -0.13 -0.29 0.02 0.12 -0.15 0.03 17 8 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.12 -0.02 18 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 0.01 19 8 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 0.08 -0.05 22 23 24 A A A Frequencies -- 894.1681 898.3099 948.7631 Red. masses -- 2.8246 2.0016 1.5126 Frc consts -- 1.3306 0.9517 0.8022 IR Inten -- 58.0744 45.4405 3.9997 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.07 -0.05 0.02 -0.04 -0.05 0.02 0.00 2 6 -0.02 0.05 0.11 -0.06 0.03 -0.05 -0.03 0.04 0.08 3 6 -0.04 0.06 -0.05 0.03 0.00 0.05 0.02 -0.01 0.00 4 6 0.03 -0.04 0.01 -0.04 0.00 -0.09 0.02 0.02 0.00 5 6 -0.07 -0.05 -0.08 0.04 -0.08 0.08 -0.01 -0.08 0.02 6 6 -0.04 -0.01 -0.02 0.03 -0.02 0.07 -0.04 -0.02 -0.02 7 1 -0.08 0.15 -0.15 -0.01 0.14 -0.15 -0.32 -0.21 0.22 8 1 -0.26 0.01 -0.33 0.15 -0.08 0.25 0.04 -0.12 0.16 9 1 -0.31 0.12 -0.20 0.23 -0.10 0.41 -0.17 0.09 -0.12 10 6 0.05 0.06 0.00 0.01 0.05 0.01 0.07 -0.04 -0.09 11 6 0.07 -0.05 -0.05 0.04 0.00 -0.01 0.03 0.09 -0.02 12 1 0.20 -0.19 0.42 -0.35 0.06 -0.45 -0.10 -0.03 -0.11 13 1 0.03 -0.02 0.17 -0.26 0.12 -0.30 0.03 -0.02 0.17 14 1 0.03 0.02 -0.30 -0.09 -0.01 -0.10 -0.28 -0.07 0.16 15 1 -0.20 0.02 -0.25 0.10 -0.07 -0.04 0.34 -0.27 -0.13 16 1 0.01 0.10 -0.04 -0.10 0.01 -0.11 0.22 0.48 0.12 17 8 -0.01 0.20 0.02 -0.01 0.13 0.02 0.00 -0.01 0.00 18 16 0.04 -0.04 -0.03 0.02 -0.03 -0.02 0.00 0.00 0.00 19 8 -0.02 -0.13 0.09 -0.01 -0.08 0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 959.0184 962.0371 985.2756 Red. masses -- 1.5533 1.5212 1.6855 Frc consts -- 0.8417 0.8295 0.9641 IR Inten -- 3.9401 2.9420 2.9922 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.06 0.03 -0.02 0.05 -0.07 0.03 -0.11 2 6 0.00 -0.03 -0.08 -0.10 0.07 -0.06 0.05 -0.02 0.06 3 6 -0.02 0.00 0.00 0.04 -0.02 0.03 -0.01 0.01 -0.02 4 6 0.04 0.01 0.04 0.00 0.00 0.00 0.01 0.00 0.02 5 6 -0.05 -0.09 -0.06 -0.04 0.05 -0.06 -0.06 0.01 -0.09 6 6 0.00 0.01 0.02 0.04 -0.04 0.05 0.08 -0.03 0.13 7 1 0.19 0.11 -0.11 -0.21 -0.16 0.17 0.03 0.01 -0.01 8 1 -0.14 0.19 -0.22 -0.19 -0.03 -0.25 0.27 -0.09 0.41 9 1 0.23 -0.09 0.17 0.25 -0.10 0.49 -0.16 0.07 -0.25 10 6 -0.03 0.03 0.05 0.04 -0.03 -0.07 -0.01 0.00 0.01 11 6 0.03 0.12 -0.02 0.00 -0.02 0.01 0.01 0.01 0.00 12 1 0.06 -0.16 0.21 0.22 -0.03 0.28 0.21 -0.10 0.34 13 1 -0.13 0.11 0.03 -0.17 0.03 -0.33 -0.36 0.16 -0.51 14 1 -0.39 -0.10 0.21 0.10 0.02 -0.04 -0.07 -0.01 -0.02 15 1 0.37 -0.34 -0.22 -0.13 0.08 0.00 -0.01 -0.04 -0.08 16 1 -0.14 -0.24 -0.09 0.10 0.36 0.03 0.00 -0.05 0.01 17 8 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.5467 1054.9101 1106.1352 Red. masses -- 1.3555 1.2912 1.7963 Frc consts -- 0.8597 0.8466 1.2949 IR Inten -- 112.3686 6.1577 5.1954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 0.09 2 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.06 0.01 3 6 0.00 0.00 0.00 0.02 -0.01 0.04 0.02 -0.02 -0.02 4 6 0.03 -0.01 0.04 0.00 0.00 -0.01 0.01 0.04 0.00 5 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 -0.03 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 0.01 -0.03 0.03 0.43 -0.23 0.41 0.05 0.02 -0.02 8 1 0.01 0.01 0.01 0.01 0.04 -0.01 -0.03 0.32 0.11 9 1 0.02 -0.01 0.00 0.04 -0.02 0.02 0.46 0.25 -0.25 10 6 0.00 -0.02 0.00 -0.09 0.03 -0.08 -0.01 0.01 0.01 11 6 -0.09 0.01 -0.08 0.01 0.01 0.02 0.00 -0.02 0.00 12 1 0.07 0.00 0.07 0.00 0.00 0.01 0.50 0.15 -0.30 13 1 0.00 -0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 -0.12 14 1 0.39 -0.06 0.52 -0.08 0.00 -0.05 0.05 0.02 -0.04 15 1 0.46 0.05 0.56 -0.05 -0.01 -0.08 -0.05 0.03 0.00 16 1 0.02 -0.01 0.03 0.50 -0.29 0.47 -0.02 -0.05 0.00 17 8 -0.02 0.07 0.00 -0.02 0.04 -0.01 0.00 0.00 0.00 18 16 0.00 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 -0.01 -0.04 0.03 -0.01 -0.04 0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2161 1185.8013 1194.5138 Red. masses -- 1.3590 13.4943 1.0619 Frc consts -- 1.0909 11.1795 0.8927 IR Inten -- 6.2984 185.2592 2.8758 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 -0.03 0.00 -0.03 -0.01 0.01 0.01 0.00 3 6 -0.05 0.05 0.06 0.00 0.05 0.00 -0.02 0.03 0.02 4 6 0.02 0.08 0.00 0.01 0.01 -0.01 -0.01 -0.04 0.00 5 6 0.01 -0.06 -0.02 0.01 -0.01 0.00 0.02 0.00 -0.01 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.16 -0.09 0.07 -0.16 0.01 -0.11 -0.03 -0.01 0.01 8 1 0.13 0.54 0.07 0.07 0.31 0.04 0.14 0.62 0.08 9 1 -0.27 -0.17 0.14 -0.22 -0.11 0.12 -0.25 -0.09 0.15 10 6 0.00 -0.04 -0.02 0.04 -0.07 0.04 0.01 0.00 -0.01 11 6 0.01 -0.05 -0.01 0.00 -0.01 0.03 0.00 0.01 0.00 12 1 0.28 0.06 -0.16 0.05 0.02 -0.07 -0.24 -0.12 0.12 13 1 -0.31 0.38 0.31 -0.05 0.08 0.05 0.34 -0.41 -0.34 14 1 0.18 0.03 -0.09 -0.01 0.03 -0.13 -0.02 -0.01 0.01 15 1 -0.05 0.04 0.02 0.01 0.01 0.04 0.03 -0.03 -0.02 16 1 0.02 0.05 0.02 -0.21 0.15 -0.18 0.01 0.04 0.00 17 8 0.00 0.01 0.00 0.06 -0.34 -0.05 0.00 0.00 0.00 18 16 0.00 -0.01 0.01 0.01 0.40 -0.16 0.00 -0.01 0.00 19 8 0.00 0.02 -0.01 -0.10 -0.44 0.35 0.00 0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7572 1307.4069 1322.7575 Red. masses -- 1.3233 1.1624 1.1884 Frc consts -- 1.2629 1.1706 1.2251 IR Inten -- 1.4779 20.3711 25.6960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.01 -0.05 -0.02 2 6 0.00 0.03 0.01 -0.04 0.02 0.03 -0.03 -0.01 0.02 3 6 0.06 -0.05 -0.06 0.03 -0.04 -0.03 -0.04 -0.03 0.02 4 6 -0.04 -0.10 0.00 0.04 -0.02 -0.03 -0.03 -0.06 0.01 5 6 -0.01 0.03 0.01 0.03 0.03 -0.01 0.01 0.04 0.00 6 6 -0.01 0.03 0.01 0.01 -0.04 -0.01 0.01 0.02 0.00 7 1 0.10 0.05 -0.03 0.18 0.08 -0.12 0.47 0.22 -0.32 8 1 -0.03 -0.08 0.00 0.03 0.19 0.03 0.07 0.20 0.01 9 1 -0.54 -0.19 0.31 -0.08 0.00 0.05 0.20 0.08 -0.11 10 6 -0.01 0.03 0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 11 6 -0.01 0.03 0.01 0.02 0.00 -0.01 -0.02 0.01 0.01 12 1 0.57 0.27 -0.30 -0.08 -0.03 0.04 0.08 0.07 -0.04 13 1 0.05 -0.04 -0.04 -0.14 0.15 0.13 -0.05 0.10 0.06 14 1 -0.07 0.00 0.02 -0.52 -0.24 0.34 0.14 0.08 -0.10 15 1 0.09 -0.11 -0.05 -0.30 0.44 0.26 0.13 -0.20 -0.10 16 1 -0.01 -0.08 -0.01 0.03 0.14 0.03 0.12 0.58 0.16 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2069 1382.5744 1446.5660 Red. masses -- 1.8906 1.9358 6.5310 Frc consts -- 2.0579 2.1801 8.0521 IR Inten -- 5.6943 10.9138 22.7904 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.04 0.13 0.06 0.06 -0.16 -0.08 2 6 0.09 -0.04 -0.07 0.05 0.03 -0.03 -0.20 0.03 0.15 3 6 -0.08 0.04 0.07 0.06 -0.06 -0.05 0.23 -0.24 -0.22 4 6 0.04 0.09 -0.01 0.04 0.09 0.01 0.11 0.36 0.02 5 6 -0.08 -0.10 0.02 0.05 0.02 -0.03 -0.16 -0.18 0.06 6 6 -0.04 0.06 0.04 0.01 -0.13 -0.04 0.00 0.18 0.05 7 1 0.24 0.08 -0.20 0.26 0.08 -0.18 0.22 0.05 -0.11 8 1 -0.08 -0.42 -0.06 -0.09 -0.17 0.01 0.15 0.39 0.01 9 1 -0.13 -0.11 0.05 -0.46 -0.17 0.25 0.01 0.05 0.00 10 6 -0.04 -0.07 0.00 -0.06 -0.06 0.02 -0.05 0.00 0.03 11 6 0.06 -0.03 -0.04 -0.07 0.00 0.05 -0.05 -0.03 0.03 12 1 0.20 0.04 -0.12 -0.42 -0.20 0.22 0.05 -0.02 -0.04 13 1 0.25 -0.31 -0.25 -0.13 0.06 0.11 0.26 -0.20 -0.23 14 1 -0.14 -0.11 0.10 0.24 0.15 -0.15 0.23 0.12 -0.10 15 1 -0.15 0.24 0.11 0.04 -0.16 -0.09 -0.06 0.04 0.02 16 1 0.06 0.42 0.13 0.00 0.18 0.07 -0.02 -0.11 -0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.5295 1650.3581 1662.2083 Red. masses -- 8.4195 9.6645 9.8380 Frc consts -- 12.3137 15.5091 16.0151 IR Inten -- 116.0422 76.1780 9.7540 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.02 0.04 0.02 -0.02 0.21 0.40 -0.03 2 6 -0.14 -0.11 0.05 0.04 0.00 -0.02 -0.24 -0.29 0.08 3 6 0.21 0.38 0.00 -0.35 -0.30 0.11 -0.15 -0.17 0.03 4 6 0.34 -0.20 -0.24 0.43 -0.04 -0.24 -0.08 0.02 0.05 5 6 -0.16 -0.01 0.10 0.06 -0.05 -0.06 -0.31 0.07 0.22 6 6 0.09 -0.02 -0.06 -0.13 0.04 0.10 0.31 -0.18 -0.25 7 1 -0.08 -0.16 -0.05 -0.07 0.14 0.12 -0.01 0.08 0.06 8 1 0.07 0.08 -0.01 0.00 -0.11 -0.04 0.17 0.11 -0.09 9 1 0.19 0.03 -0.10 -0.07 -0.03 0.03 -0.03 -0.19 -0.05 10 6 -0.13 -0.25 0.05 0.23 0.28 -0.06 0.13 0.16 -0.04 11 6 -0.21 0.10 0.21 -0.32 0.07 0.20 0.08 -0.01 -0.05 12 1 0.21 0.13 -0.09 0.11 -0.01 -0.06 -0.05 0.15 0.07 13 1 0.08 -0.02 -0.05 -0.01 -0.10 -0.02 0.18 0.03 -0.11 14 1 -0.13 0.13 -0.02 0.01 0.19 0.00 0.00 -0.04 0.00 15 1 -0.16 -0.15 -0.15 -0.15 -0.15 0.03 0.05 0.04 -0.02 16 1 -0.21 0.06 -0.01 0.18 -0.04 -0.10 0.11 -0.02 -0.07 17 8 -0.04 0.06 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 18 16 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.8549 2707.7361 2717.0832 Red. masses -- 9.6084 1.0960 1.0949 Frc consts -- 17.0579 4.7347 4.7625 IR Inten -- 37.0755 39.7653 50.7882 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 -0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.37 -0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.34 0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 -0.01 -0.01 0.53 0.29 0.00 0.00 0.00 8 1 0.08 -0.22 -0.12 -0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.10 -0.13 -0.10 0.01 -0.05 -0.02 0.00 -0.01 0.00 10 6 -0.01 -0.02 0.00 0.05 -0.04 -0.07 0.00 0.00 0.00 11 6 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 0.02 12 1 -0.04 -0.18 -0.03 0.00 -0.01 0.00 0.01 -0.06 -0.02 13 1 0.02 -0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 14 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.16 0.53 0.20 15 1 0.01 -0.01 0.01 0.00 0.01 0.00 0.44 0.52 -0.42 16 1 -0.01 -0.01 -0.02 -0.56 -0.06 0.56 0.01 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2746 2747.3628 2756.1478 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.7549 53.1138 80.1151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.01 -0.01 0.00 0.03 0.00 -0.02 2 6 0.00 -0.04 -0.01 0.01 -0.05 -0.02 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.02 6 6 0.03 0.03 -0.01 -0.03 -0.03 0.01 -0.02 -0.03 0.00 7 1 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 -0.06 -0.04 8 1 0.30 -0.04 -0.21 0.12 -0.02 -0.08 -0.38 0.05 0.27 9 1 -0.09 0.55 0.22 -0.11 0.65 0.26 -0.02 0.13 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 12 1 -0.08 0.37 0.15 0.07 -0.32 -0.13 -0.15 0.69 0.28 13 1 -0.37 -0.41 0.13 0.38 0.43 -0.13 0.25 0.28 -0.09 14 1 -0.01 0.03 0.01 0.00 0.00 0.00 0.02 -0.08 -0.02 15 1 0.02 0.02 -0.02 -0.02 -0.02 0.02 0.06 0.08 -0.06 16 1 -0.03 0.00 0.03 -0.04 0.00 0.04 -0.04 0.00 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7163 2765.5028 2775.8383 Red. masses -- 1.0580 1.0734 1.0534 Frc consts -- 4.7545 4.8370 4.7821 IR Inten -- 212.4747 203.8270 125.1096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 2 6 0.00 0.01 0.00 -0.01 0.02 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.01 0.00 6 6 -0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 7 1 -0.04 0.62 0.37 0.02 -0.24 -0.14 0.01 -0.15 -0.09 8 1 0.22 -0.03 -0.15 0.59 -0.08 -0.41 0.10 -0.01 -0.07 9 1 0.01 -0.07 -0.03 0.05 -0.29 -0.12 0.01 -0.08 -0.03 10 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.04 -0.02 -0.04 12 1 -0.04 0.17 0.07 -0.05 0.22 0.09 -0.03 0.15 0.06 13 1 0.14 0.16 -0.05 0.21 0.23 -0.07 0.08 0.09 -0.03 14 1 -0.02 0.08 0.03 0.05 -0.21 -0.07 -0.17 0.70 0.23 15 1 -0.03 -0.04 0.03 0.10 0.13 -0.09 -0.29 -0.39 0.27 16 1 0.38 0.01 -0.40 -0.14 0.00 0.15 -0.09 0.00 0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1089.119282225.309342618.92782 X 0.99947 0.01447 -0.02899 Y -0.01350 0.99935 0.03334 Z 0.02946 -0.03293 0.99902 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07953 0.03892 0.03307 Rotational constants (GHZ): 1.65706 0.81101 0.68911 1 imaginary frequencies ignored. Zero-point vibrational energy 346561.5 (Joules/Mol) 82.83018 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.29 120.99 165.59 254.28 322.25 (Kelvin) 348.99 424.79 438.39 501.78 604.68 625.46 644.57 705.11 802.84 1011.19 1023.12 1076.02 1169.19 1182.53 1228.70 1286.51 1292.47 1365.06 1379.81 1384.16 1417.59 1492.80 1517.78 1591.48 1679.36 1706.10 1718.64 1831.21 1881.06 1903.15 1955.59 1989.21 2081.28 2266.83 2374.49 2391.54 2497.50 3895.82 3909.27 3948.39 3952.84 3965.48 3973.49 3978.94 3993.81 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142193 Thermal correction to Enthalpy= 0.143137 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136785 Sum of electronic and thermal Enthalpies= 0.137729 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.277 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.450 32.226 27.783 Vibration 1 0.597 1.972 4.347 Vibration 2 0.601 1.960 3.793 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.363 Vibration 5 0.649 1.805 1.927 Vibration 6 0.659 1.775 1.784 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721478D-44 -44.141777 -101.640197 Total V=0 0.374195D+17 16.573098 38.160968 Vib (Bot) 0.934476D-58 -58.029432 -133.617705 Vib (Bot) 1 0.325308D+01 0.512295 1.179602 Vib (Bot) 2 0.244738D+01 0.388701 0.895016 Vib (Bot) 3 0.177759D+01 0.249831 0.575256 Vib (Bot) 4 0.113774D+01 0.056041 0.129040 Vib (Bot) 5 0.881675D+00 -0.054692 -0.125932 Vib (Bot) 6 0.807429D+00 -0.092896 -0.213900 Vib (Bot) 7 0.645843D+00 -0.189873 -0.437198 Vib (Bot) 8 0.622495D+00 -0.205864 -0.474020 Vib (Bot) 9 0.529448D+00 -0.276177 -0.635921 Vib (Bot) 10 0.417706D+00 -0.379129 -0.872977 Vib (Bot) 11 0.399334D+00 -0.398663 -0.917957 Vib (Bot) 12 0.383402D+00 -0.416346 -0.958671 Vib (Bot) 13 0.338303D+00 -0.470694 -1.083813 Vib (Bot) 14 0.279077D+00 -0.554275 -1.276266 Vib (V=0) 0.484666D+03 2.685443 6.183460 Vib (V=0) 1 0.379128D+01 0.578786 1.332703 Vib (V=0) 2 0.299793D+01 0.476821 1.097922 Vib (V=0) 3 0.234657D+01 0.370433 0.852954 Vib (V=0) 4 0.174276D+01 0.241237 0.555468 Vib (V=0) 5 0.151358D+01 0.180006 0.414480 Vib (V=0) 6 0.144971D+01 0.161280 0.371361 Vib (V=0) 7 0.131677D+01 0.119510 0.275182 Vib (V=0) 8 0.129844D+01 0.113420 0.261160 Vib (V=0) 9 0.122823D+01 0.089279 0.205572 Vib (V=0) 10 0.115152D+01 0.061272 0.141083 Vib (V=0) 11 0.113990D+01 0.056866 0.130938 Vib (V=0) 12 0.113008D+01 0.053108 0.122286 Vib (V=0) 13 0.110370D+01 0.042850 0.098665 Vib (V=0) 14 0.107261D+01 0.030443 0.070097 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901864D+06 5.955141 13.712219 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056385 -0.000058667 -0.000017452 2 6 -0.000073632 0.000040404 0.000047470 3 6 0.000014015 -0.000008843 -0.000038877 4 6 0.000040691 0.000054093 -0.000031411 5 6 -0.000064936 -0.000010219 0.000040519 6 6 0.000060740 0.000041092 -0.000036507 7 1 0.000017336 -0.000018447 -0.000025159 8 1 0.000000599 -0.000002350 -0.000001015 9 1 -0.000008091 0.000000118 -0.000006364 10 6 -0.000026279 0.000051519 0.000089969 11 6 -0.000011598 -0.000032404 0.000050197 12 1 -0.000002559 -0.000000856 -0.000000947 13 1 0.000004375 0.000002002 0.000003393 14 1 -0.000038119 0.000003819 -0.000002483 15 1 0.000006761 -0.000023846 0.000001592 16 1 0.000044170 -0.000044105 -0.000053119 17 8 -0.000010093 0.000012577 -0.000022476 18 16 -0.000000928 -0.000006329 0.000002765 19 8 -0.000008839 0.000000440 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089969 RMS 0.000033123 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074610 RMS 0.000017767 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 --- -0.02378 0.00325 0.00615 0.00838 0.01075 Eigenvalues --- 0.01265 0.01491 0.01875 0.01986 0.02186 Eigenvalues --- 0.02283 0.02384 0.02450 0.02889 0.03032 Eigenvalues --- 0.03419 0.04526 0.04542 0.04694 0.05423 Eigenvalues --- 0.05716 0.06152 0.06633 0.06931 0.10331 Eigenvalues --- 0.10937 0.11050 0.11118 0.11318 0.14183 Eigenvalues --- 0.14792 0.14997 0.16443 0.25973 0.26034 Eigenvalues --- 0.26176 0.26254 0.27276 0.27557 0.27799 Eigenvalues --- 0.28033 0.32321 0.36550 0.39625 0.41830 Eigenvalues --- 0.44340 0.51175 0.61181 0.63540 0.64241 Eigenvalues --- 0.70930 Eigenvectors required to have negative eigenvalues: R15 R18 D21 D28 D18 1 -0.71352 -0.47719 0.22736 -0.19999 0.19211 D31 A24 R19 A30 R7 1 -0.16079 0.14345 0.09960 0.09503 0.07756 Angle between quadratic step and forces= 71.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066434 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55774 0.00007 0.00000 0.00015 0.00015 2.55789 R2 2.73763 -0.00002 0.00000 -0.00010 -0.00010 2.73753 R3 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R4 2.75849 -0.00003 0.00000 -0.00014 -0.00014 2.75835 R5 2.06051 0.00000 0.00000 -0.00001 -0.00001 2.06050 R6 2.75973 -0.00001 0.00000 -0.00010 -0.00010 2.75963 R7 2.58589 -0.00002 0.00000 0.00009 0.00009 2.58598 R8 2.76021 -0.00001 0.00000 -0.00010 -0.00010 2.76011 R9 2.59684 0.00007 0.00000 0.00017 0.00017 2.59701 R10 2.55858 0.00007 0.00000 0.00015 0.00015 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04716 -0.00001 0.00000 -0.00006 -0.00006 2.04710 R14 2.04968 -0.00006 0.00000 -0.00020 -0.00020 2.04948 R15 3.97441 0.00001 0.00000 -0.00028 -0.00028 3.97413 R16 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R17 2.04800 -0.00002 0.00000 -0.00006 -0.00006 2.04794 R18 4.39566 0.00001 0.00000 -0.00030 -0.00030 4.39536 R19 2.74348 0.00001 0.00000 0.00007 0.00007 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.09832 -0.00001 0.00000 -0.00004 -0.00004 2.09827 A2 2.12733 0.00001 0.00000 -0.00001 -0.00001 2.12732 A3 2.05752 0.00000 0.00000 0.00005 0.00005 2.05757 A4 2.12381 0.00000 0.00000 -0.00004 -0.00004 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04137 0.00000 0.00000 0.00004 0.00004 2.04141 A7 2.06075 0.00002 0.00000 0.00011 0.00011 2.06087 A8 2.10314 -0.00001 0.00000 0.00003 0.00003 2.10318 A9 2.11255 -0.00001 0.00000 -0.00011 -0.00011 2.11244 A10 2.05210 -0.00001 0.00000 -0.00005 -0.00005 2.05205 A11 2.12200 0.00001 0.00000 0.00008 0.00008 2.12208 A12 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A13 2.12231 0.00001 0.00000 0.00001 0.00001 2.12233 A14 2.04269 0.00000 0.00000 0.00003 0.00003 2.04271 A15 2.11819 0.00000 0.00000 -0.00004 -0.00004 2.11815 A16 2.10863 -0.00001 0.00000 -0.00001 -0.00001 2.10862 A17 2.05356 0.00000 0.00000 0.00003 0.00003 2.05359 A18 2.12099 0.00001 0.00000 -0.00003 -0.00003 2.12096 A19 2.13309 -0.00002 0.00000 -0.00016 -0.00016 2.13293 A20 2.16462 -0.00003 0.00000 -0.00046 -0.00046 2.16416 A21 1.70429 0.00002 0.00000 -0.00001 -0.00001 1.70428 A22 1.97791 0.00004 0.00000 0.00068 0.00068 1.97860 A23 1.74848 -0.00001 0.00000 -0.00029 -0.00029 1.74819 A24 1.36470 -0.00002 0.00000 -0.00011 -0.00011 1.36460 A25 2.11760 0.00003 0.00000 0.00026 0.00026 2.11786 A26 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A27 1.66500 -0.00001 0.00000 0.00019 0.00019 1.66519 A28 1.96328 -0.00002 0.00000 -0.00028 -0.00028 1.96300 A29 1.81932 -0.00001 0.00000 -0.00048 -0.00048 1.81885 A30 1.54991 0.00000 0.00000 0.00026 0.00026 1.55018 A31 2.11833 -0.00001 0.00000 -0.00016 -0.00016 2.11817 A32 1.67748 0.00000 0.00000 0.00036 0.00036 1.67785 A33 1.83802 0.00001 0.00000 -0.00008 -0.00008 1.83794 A34 2.27710 0.00000 0.00000 0.00005 0.00005 2.27715 D1 0.02304 0.00000 0.00000 0.00032 0.00032 0.02336 D2 -3.12983 0.00000 0.00000 0.00041 0.00041 -3.12942 D3 -3.12608 0.00000 0.00000 0.00016 0.00016 -3.12592 D4 0.00424 0.00000 0.00000 0.00025 0.00025 0.00449 D5 0.00147 0.00000 0.00000 0.00008 0.00008 0.00155 D6 3.13789 0.00000 0.00000 0.00005 0.00005 3.13795 D7 -3.13290 0.00000 0.00000 0.00023 0.00023 -3.13267 D8 0.00353 0.00000 0.00000 0.00021 0.00021 0.00373 D9 -0.03382 0.00000 0.00000 -0.00031 -0.00031 -0.03413 D10 -3.05222 -0.00001 0.00000 -0.00062 -0.00062 -3.05284 D11 3.11857 0.00000 0.00000 -0.00040 -0.00040 3.11818 D12 0.10017 -0.00001 0.00000 -0.00071 -0.00071 0.09946 D13 0.02049 0.00000 0.00000 -0.00008 -0.00008 0.02041 D14 -2.99609 0.00000 0.00000 -0.00040 -0.00040 -2.99649 D15 3.03820 0.00000 0.00000 0.00025 0.00025 3.03844 D16 0.02162 0.00000 0.00000 -0.00008 -0.00008 0.02154 D17 0.10866 0.00001 0.00000 0.00050 0.00050 0.10917 D18 -2.89217 -0.00001 0.00000 -0.00007 -0.00007 -2.89224 D19 1.97935 0.00000 0.00000 0.00008 0.00008 1.97943 D20 -2.90604 0.00000 0.00000 0.00016 0.00016 -2.90588 D21 0.37631 -0.00002 0.00000 -0.00041 -0.00041 0.37590 D22 -1.03536 0.00000 0.00000 -0.00026 -0.00026 -1.03562 D23 0.00259 0.00000 0.00000 0.00047 0.00047 0.00306 D24 -3.14028 0.00000 0.00000 0.00028 0.00028 -3.14000 D25 3.02066 0.00001 0.00000 0.00080 0.00080 3.02145 D26 -0.12221 0.00000 0.00000 0.00061 0.00061 -0.12161 D27 3.06109 -0.00001 0.00000 -0.00057 -0.00057 3.06052 D28 -0.47055 0.00000 0.00000 -0.00065 -0.00065 -0.47120 D29 1.13618 0.00000 0.00000 -0.00021 -0.00021 1.13598 D30 0.04806 -0.00002 0.00000 -0.00090 -0.00090 0.04716 D31 2.79960 -0.00001 0.00000 -0.00098 -0.00098 2.79862 D32 -1.87685 -0.00001 0.00000 -0.00054 -0.00054 -1.87739 D33 -0.01424 0.00000 0.00000 -0.00048 -0.00048 -0.01472 D34 3.13272 0.00000 0.00000 -0.00045 -0.00045 3.13227 D35 3.12868 0.00000 0.00000 -0.00028 -0.00028 3.12840 D36 -0.00754 0.00000 0.00000 -0.00026 -0.00026 -0.00780 D37 0.69596 0.00001 0.00000 0.00131 0.00131 0.69728 D38 2.87404 -0.00001 0.00000 0.00105 0.00105 2.87509 D39 -1.45562 0.00004 0.00000 0.00179 0.00179 -1.45383 D40 -1.11132 0.00001 0.00000 0.00096 0.00096 -1.11036 D41 1.24342 0.00001 0.00000 0.00116 0.00116 1.24458 D42 3.00329 -0.00001 0.00000 0.00075 0.00075 3.00404 D43 -0.92516 -0.00001 0.00000 0.00095 0.00095 -0.92421 D44 1.03252 0.00001 0.00000 0.00100 0.00100 1.03352 D45 -2.89593 0.00001 0.00000 0.00121 0.00121 -2.89472 D46 0.24688 0.00001 0.00000 -0.00127 -0.00127 0.24561 D47 -1.78001 -0.00001 0.00000 -0.00154 -0.00154 -1.78155 Item Value Threshold Converged? 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THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 21:24:47 2017.