Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023243/Gau-9528.inp" -scrdir="/home/scan-user-1/run/10023243/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9529. 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 24-Nov-2016 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3100538.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.77853 0.14889 -0.76728 C 1.93589 1.17354 -0.49861 C 0.48985 -0.33527 0.88076 C 1.42806 -1.40204 0.54134 C 2.51567 -1.17109 -0.23138 H 3.66139 0.27895 -1.38938 H 2.10987 2.17167 -0.90159 H 1.21522 -2.3939 0.93899 H 3.21972 -1.96634 -0.47682 C -0.67799 -0.62065 1.54646 H -0.90994 -1.62712 1.87106 H -1.24514 0.12948 2.08502 C -0.12875 2.02204 0.52517 H -0.88635 2.04187 1.30095 H -0.05725 2.94994 -0.02925 C 0.76297 0.9986 0.35247 S -2.06568 -0.27933 -0.28943 O -1.81786 -1.38231 -1.15831 O -1.7674 1.13237 -0.44939 Add virtual bond connecting atoms O19 and C13 Dist= 3.98D+00. Add virtual bond connecting atoms O19 and H14 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4487 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.4597 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4606 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3742 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.4604 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.354 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0827 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.3684 calculate D2E/DX2 analytically ! ! R17 R(13,19) 2.1039 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.1604 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4258 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4517 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.2234 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.887 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 117.8881 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 121.3505 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 121.6844 calculate D2E/DX2 analytically ! ! A6 A(7,2,16) 116.9621 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 120.4495 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 117.5721 calculate D2E/DX2 analytically ! ! A9 A(10,3,16) 121.5893 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.6014 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.0364 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.3621 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.8155 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 117.6606 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 121.5232 calculate D2E/DX2 analytically ! ! A16 A(3,10,11) 121.356 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 122.8029 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 112.4803 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 113.3625 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 123.9993 calculate D2E/DX2 analytically ! ! A21 A(15,13,16) 122.2116 calculate D2E/DX2 analytically ! ! A22 A(15,13,19) 100.1687 calculate D2E/DX2 analytically ! ! A23 A(16,13,19) 97.6323 calculate D2E/DX2 analytically ! ! A24 A(2,16,3) 118.076 calculate D2E/DX2 analytically ! ! A25 A(2,16,13) 120.5036 calculate D2E/DX2 analytically ! ! A26 A(3,16,13) 121.0368 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 130.497 calculate D2E/DX2 analytically ! ! A28 A(13,19,17) 121.3459 calculate D2E/DX2 analytically ! ! A29 A(14,19,17) 113.8234 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) -179.2993 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,16) 1.3394 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) 0.2584 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,16) -179.1029 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0963 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 179.798 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) -179.4789 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) 0.2229 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,3) -1.9698 calculate D2E/DX2 analytically ! ! D10 D(1,2,16,13) -174.9333 calculate D2E/DX2 analytically ! ! D11 D(7,2,16,3) 178.6422 calculate D2E/DX2 analytically ! ! D12 D(7,2,16,13) 5.6787 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) 173.117 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) -6.9705 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) 0.1646 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,8) -179.923 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) 2.6684 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) 160.4047 calculate D2E/DX2 analytically ! ! D19 D(16,3,10,11) 175.333 calculate D2E/DX2 analytically ! ! D20 D(16,3,10,12) -26.9307 calculate D2E/DX2 analytically ! ! D21 D(4,3,16,2) 1.1882 calculate D2E/DX2 analytically ! ! D22 D(4,3,16,13) 174.1124 calculate D2E/DX2 analytically ! ! D23 D(10,3,16,2) -171.679 calculate D2E/DX2 analytically ! ! D24 D(10,3,16,13) 1.2452 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,1) -0.8459 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) 179.464 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,1) 179.2455 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) -0.4447 calculate D2E/DX2 analytically ! ! D29 D(14,13,16,2) -165.7638 calculate D2E/DX2 analytically ! ! D30 D(14,13,16,3) 21.4831 calculate D2E/DX2 analytically ! ! D31 D(15,13,16,2) 6.2368 calculate D2E/DX2 analytically ! ! D32 D(15,13,16,3) -166.5163 calculate D2E/DX2 analytically ! ! D33 D(19,13,16,2) 113.3914 calculate D2E/DX2 analytically ! ! D34 D(19,13,16,3) -59.3617 calculate D2E/DX2 analytically ! ! D35 D(15,13,19,17) 164.762 calculate D2E/DX2 analytically ! ! D36 D(16,13,19,17) 39.9818 calculate D2E/DX2 analytically ! ! D37 D(18,17,19,13) -102.1058 calculate D2E/DX2 analytically ! ! D38 D(18,17,19,14) -134.3424 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778531 0.148892 -0.767280 2 6 0 1.935891 1.173541 -0.498613 3 6 0 0.489846 -0.335273 0.880762 4 6 0 1.428058 -1.402037 0.541336 5 6 0 2.515672 -1.171092 -0.231381 6 1 0 3.661385 0.278946 -1.389379 7 1 0 2.109866 2.171667 -0.901590 8 1 0 1.215224 -2.393903 0.938994 9 1 0 3.219719 -1.966341 -0.476817 10 6 0 -0.677993 -0.620648 1.546457 11 1 0 -0.909937 -1.627123 1.871060 12 1 0 -1.245141 0.129482 2.085020 13 6 0 -0.128745 2.022044 0.525173 14 1 0 -0.886351 2.041870 1.300950 15 1 0 -0.057247 2.949938 -0.029246 16 6 0 0.762965 0.998602 0.352468 17 16 0 -2.065676 -0.279325 -0.289434 18 8 0 -1.817856 -1.382308 -1.158312 19 8 0 -1.767400 1.132370 -0.449386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353562 0.000000 3 C 2.861562 2.504045 0.000000 4 C 2.437547 2.823648 1.460629 0.000000 5 C 1.448668 2.429992 2.457524 1.354006 0.000000 6 H 1.087820 2.138012 3.948350 3.397221 2.180878 7 H 2.134659 1.090373 3.476491 3.913855 3.433351 8 H 3.438184 3.913149 2.183466 1.089600 2.134528 9 H 2.180189 3.392278 3.457689 2.136615 1.090111 10 C 4.230027 3.772773 1.374204 2.460953 3.696376 11 H 4.870304 4.643038 2.146849 2.699083 4.045123 12 H 4.932132 4.228970 2.162502 3.445940 4.604446 13 C 3.692071 2.455772 2.462934 3.761413 4.214431 14 H 4.614358 3.457958 2.778720 4.218293 4.923913 15 H 4.053664 2.710810 3.452541 4.633722 4.862475 16 C 2.457305 1.459691 1.460449 2.498217 2.849637 17 S 4.886517 4.262290 2.811260 3.762557 4.667694 18 O 4.860479 4.588920 3.252629 3.664035 4.436584 19 O 4.661950 3.703847 3.003070 4.197106 4.868077 6 7 8 9 10 6 H 0.000000 7 H 2.495504 0.000000 8 H 4.306872 5.003255 0.000000 9 H 2.463565 4.305266 2.491050 0.000000 10 C 5.315882 4.643502 2.664154 4.593113 0.000000 11 H 5.929633 5.589061 2.443974 4.762526 1.082662 12 H 6.013966 4.934210 3.705974 5.557918 1.083698 13 C 4.590096 2.658838 4.634446 5.303151 2.885917 14 H 5.570249 3.720933 4.921759 6.007164 2.681919 15 H 4.776231 2.462330 5.577930 5.925253 3.951867 16 C 3.457278 2.182404 3.472411 3.938812 2.474660 17 S 5.858393 4.880292 4.092039 5.551264 2.326513 18 O 5.730204 5.303173 3.823819 5.116903 3.032357 19 O 5.575269 4.039532 4.822680 5.871466 2.871109 11 12 13 14 15 11 H 0.000000 12 H 1.801056 0.000000 13 C 3.967126 2.694671 0.000000 14 H 3.713097 2.097790 1.084523 0.000000 15 H 5.028691 3.719702 1.083273 1.811470 0.000000 16 C 3.463980 2.790985 1.368359 2.169855 2.150852 17 S 2.796431 2.545277 3.116342 3.050914 3.811774 18 O 3.171962 3.623909 4.156541 4.317484 4.810706 19 O 3.706011 2.775203 2.103919 2.160350 2.530750 16 17 18 19 16 C 0.000000 17 S 3.169597 0.000000 18 O 3.822542 1.425810 0.000000 19 O 2.657745 1.451701 2.613183 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 2.778531 0.148892 -0.767280 2 6 0 1.935891 1.173541 -0.498613 3 6 0 0.489846 -0.335273 0.880762 4 6 0 1.428058 -1.402037 0.541336 5 6 0 2.515672 -1.171092 -0.231381 6 1 0 3.661385 0.278946 -1.389379 7 1 0 2.109866 2.171667 -0.901590 8 1 0 1.215224 -2.393903 0.938994 9 1 0 3.219719 -1.966341 -0.476817 10 6 0 -0.677993 -0.620648 1.546457 11 1 0 -0.909937 -1.627123 1.871060 12 1 0 -1.245141 0.129482 2.085020 13 6 0 -0.128745 2.022044 0.525173 14 1 0 -0.886351 2.041870 1.300950 15 1 0 -0.057247 2.949938 -0.029246 16 6 0 0.762965 0.998602 0.352468 17 16 0 -2.065676 -0.279325 -0.289434 18 8 0 -1.817856 -1.382308 -1.158312 19 8 0 -1.767400 1.132370 -0.449386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572940 0.8106274 0.6887757 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 701.0514162836 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.72D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.172984722 A.U. after 17 cycles NFock= 17 Conv=0.61D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 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. Keep R1 ints in memory in canonical form, NReq=151239610. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 3.34D-01 1.68D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 2.88D-02 5.20D-02. 54 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 2.02D-04 2.88D-03. 54 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 6.51D-07 1.00D-04. 54 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 9.66D-10 2.75D-06. 53 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.14D-12 1.11D-07. 6 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 9.80D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 329 with 60 vectors. 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) (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) (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) (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) (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) (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 -- -89.02006 -19.16872 -19.14373 -10.22874 -10.22182 Alpha occ. eigenvalues -- -10.21301 -10.21092 -10.20625 -10.20571 -10.20233 Alpha occ. eigenvalues -- -10.20064 -8.06053 -6.02513 -6.02291 -6.01905 Alpha occ. eigenvalues -- -1.10151 -1.01875 -0.87267 -0.79866 -0.78533 Alpha occ. eigenvalues -- -0.71806 -0.66921 -0.60785 -0.60320 -0.56802 Alpha occ. eigenvalues -- -0.52064 -0.50099 -0.48313 -0.46838 -0.45470 Alpha occ. eigenvalues -- -0.44826 -0.43459 -0.43160 -0.42229 -0.40708 Alpha occ. eigenvalues -- -0.37503 -0.36676 -0.34716 -0.34402 -0.32339 Alpha occ. eigenvalues -- -0.30537 -0.27662 -0.25347 -0.20812 Alpha virt. eigenvalues -- -0.07860 -0.03800 0.01077 0.03885 0.07284 Alpha virt. eigenvalues -- 0.08857 0.09271 0.11222 0.13719 0.15222 Alpha virt. eigenvalues -- 0.15879 0.16659 0.16993 0.18923 0.20649 Alpha virt. eigenvalues -- 0.23605 0.26703 0.30677 0.31346 0.31913 Alpha virt. eigenvalues -- 0.33064 0.36230 0.39123 0.41339 0.46828 Alpha virt. eigenvalues -- 0.47772 0.48202 0.49006 0.50609 0.51859 Alpha virt. eigenvalues -- 0.55307 0.56245 0.57156 0.58903 0.59522 Alpha virt. eigenvalues -- 0.60655 0.61943 0.62426 0.63329 0.65796 Alpha virt. eigenvalues -- 0.67067 0.67975 0.70711 0.71619 0.77755 Alpha virt. eigenvalues -- 0.80053 0.81031 0.81571 0.82764 0.83139 Alpha virt. eigenvalues -- 0.83405 0.85311 0.87257 0.87756 0.90257 Alpha virt. eigenvalues -- 0.92577 0.94360 0.94975 0.97369 1.00018 Alpha virt. eigenvalues -- 1.00195 1.01425 1.03395 1.08180 1.08600 Alpha virt. eigenvalues -- 1.10506 1.11798 1.16106 1.17635 1.18454 Alpha virt. eigenvalues -- 1.20194 1.21401 1.25540 1.27665 1.33798 Alpha virt. eigenvalues -- 1.35964 1.36589 1.41548 1.43381 1.44890 Alpha virt. eigenvalues -- 1.47690 1.48150 1.51141 1.53530 1.62049 Alpha virt. eigenvalues -- 1.68102 1.70423 1.74398 1.79197 1.79687 Alpha virt. eigenvalues -- 1.80349 1.81828 1.86044 1.87219 1.90097 Alpha virt. eigenvalues -- 1.93370 1.93690 1.95149 1.96434 1.97583 Alpha virt. eigenvalues -- 1.99764 2.03420 2.06745 2.09068 2.10688 Alpha virt. eigenvalues -- 2.15650 2.17511 2.19466 2.21998 2.24116 Alpha virt. eigenvalues -- 2.25880 2.28706 2.31389 2.33928 2.34589 Alpha virt. eigenvalues -- 2.38774 2.51621 2.55737 2.60101 2.61609 Alpha virt. eigenvalues -- 2.65322 2.71334 2.76041 2.79102 2.80542 Alpha virt. eigenvalues -- 2.82796 2.83503 2.95678 3.14766 3.36506 Alpha virt. eigenvalues -- 3.76589 3.86173 3.96508 4.07705 4.12446 Alpha virt. eigenvalues -- 4.16125 4.22205 4.28934 4.37466 4.40577 Alpha virt. eigenvalues -- 4.71987 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892196 0.568651 -0.036387 -0.025345 0.466262 0.358076 2 C 0.568651 5.001786 -0.018635 -0.058728 -0.023521 -0.036638 3 C -0.036387 -0.018635 4.726806 0.446801 -0.014211 0.000759 4 C -0.025345 -0.058728 0.446801 4.990075 0.565358 0.004421 5 C 0.466262 -0.023521 -0.014211 0.565358 4.879128 -0.041294 6 H 0.358076 -0.036638 0.000759 0.004421 -0.041294 0.583438 7 H -0.041982 0.355120 0.004584 0.000403 0.004554 -0.005634 8 H 0.004461 0.000398 -0.040435 0.356768 -0.042582 -0.000176 9 H -0.041425 0.004449 0.003575 -0.036714 0.356618 -0.004737 10 C -0.000434 0.012027 0.448240 -0.086123 0.008389 0.000008 11 H 0.000016 -0.000147 -0.022645 -0.005964 0.000188 0.000000 12 H 0.000010 -0.000068 -0.022502 0.004373 -0.000203 0.000000 13 C 0.008269 -0.078329 -0.056782 0.011935 -0.000516 -0.000204 14 H -0.000209 0.004540 -0.010870 -0.000078 0.000010 0.000002 15 H 0.000151 -0.006274 0.003991 -0.000173 0.000021 -0.000013 16 C -0.016485 0.433018 0.453856 -0.012448 -0.035768 0.003411 17 S 0.000329 0.000280 -0.016369 -0.003496 -0.000401 0.000000 18 O -0.000027 -0.000044 -0.001366 0.002929 0.000055 0.000000 19 O 0.000003 -0.000970 -0.013938 -0.000158 0.000060 0.000000 7 8 9 10 11 12 1 C -0.041982 0.004461 -0.041425 -0.000434 0.000016 0.000010 2 C 0.355120 0.000398 0.004449 0.012027 -0.000147 -0.000068 3 C 0.004584 -0.040435 0.003575 0.448240 -0.022645 -0.022502 4 C 0.000403 0.356768 -0.036714 -0.086123 -0.005964 0.004373 5 C 0.004554 -0.042582 0.356618 0.008389 0.000188 -0.000203 6 H -0.005634 -0.000176 -0.004737 0.000008 0.000000 0.000000 7 H 0.590896 0.000016 -0.000181 -0.000142 0.000002 -0.000006 8 H 0.000016 0.586007 -0.005628 -0.009195 0.006359 -0.000028 9 H -0.000181 -0.005628 0.581387 -0.000207 -0.000014 0.000002 10 C -0.000142 -0.009195 -0.000207 5.565051 0.357079 0.344689 11 H 0.000002 0.006359 -0.000014 0.357079 0.521167 -0.033840 12 H -0.000006 -0.000028 0.000002 0.344689 -0.033840 0.543433 13 C -0.008757 -0.000150 0.000008 -0.049627 0.000290 0.006792 14 H 0.000003 -0.000006 0.000000 0.006381 -0.000075 0.006845 15 H 0.006295 0.000002 0.000000 0.000371 0.000001 -0.000099 16 C -0.042064 0.004626 0.000789 -0.073255 0.004262 -0.009409 17 S -0.000003 0.000213 0.000001 0.039104 -0.009809 -0.026724 18 O 0.000000 0.000012 -0.000002 -0.019656 0.000398 0.001123 19 O -0.000030 -0.000005 0.000000 -0.000605 0.000837 -0.000236 13 14 15 16 17 18 1 C 0.008269 -0.000209 0.000151 -0.016485 0.000329 -0.000027 2 C -0.078329 0.004540 -0.006274 0.433018 0.000280 -0.000044 3 C -0.056782 -0.010870 0.003991 0.453856 -0.016369 -0.001366 4 C 0.011935 -0.000078 -0.000173 -0.012448 -0.003496 0.002929 5 C -0.000516 0.000010 0.000021 -0.035768 -0.000401 0.000055 6 H -0.000204 0.000002 -0.000013 0.003411 0.000000 0.000000 7 H -0.008757 0.000003 0.006295 -0.042064 -0.000003 0.000000 8 H -0.000150 -0.000006 0.000002 0.004626 0.000213 0.000012 9 H 0.000008 0.000000 0.000000 0.000789 0.000001 -0.000002 10 C -0.049627 0.006381 0.000371 -0.073255 0.039104 -0.019656 11 H 0.000290 -0.000075 0.000001 0.004262 -0.009809 0.000398 12 H 0.006792 0.006845 -0.000099 -0.009409 -0.026724 0.001123 13 C 5.294865 0.354931 0.355505 0.496396 0.007036 0.000075 14 H 0.354931 0.527902 -0.037308 -0.018971 -0.004206 0.000012 15 H 0.355505 -0.037308 0.519337 -0.020581 -0.000173 0.000001 16 C 0.496396 -0.018971 -0.020581 4.679372 -0.012023 -0.000748 17 S 0.007036 -0.004206 -0.000173 -0.012023 14.946965 0.230947 18 O 0.000075 0.000012 0.000001 -0.000748 0.230947 8.265915 19 O -0.008376 -0.013571 -0.000998 -0.008377 0.096296 -0.014590 19 1 C 0.000003 2 C -0.000970 3 C -0.013938 4 C -0.000158 5 C 0.000060 6 H 0.000000 7 H -0.000030 8 H -0.000005 9 H 0.000000 10 C -0.000605 11 H 0.000837 12 H -0.000236 13 C -0.008376 14 H -0.013571 15 H -0.000998 16 C -0.008377 17 S 0.096296 18 O -0.014590 19 O 8.436386 Mulliken charges: 1 1 C -0.136130 2 C -0.156914 3 C 0.165529 4 C -0.153837 5 C -0.122145 6 H 0.138581 7 H 0.136926 8 H 0.139343 9 H 0.142079 10 C -0.542094 11 H 0.181893 12 H 0.185846 13 C -0.333360 14 H 0.184669 15 H 0.179946 16 C 0.174399 17 S 0.752031 18 O -0.465035 19 O -0.471729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002451 2 C -0.019988 3 C 0.165529 4 C -0.014494 5 C 0.019934 10 C -0.174355 13 C 0.031256 16 C 0.174399 17 S 0.752031 18 O -0.465035 19 O -0.471729 APT charges: 1 1 C -0.428654 2 C -0.601109 3 C -0.361465 4 C -0.614300 5 C -0.395314 6 H 0.734205 7 H 0.551254 8 H 0.502282 9 H 0.712374 10 C -0.829697 11 H 0.540355 12 H 0.465915 13 C -0.643462 14 H 0.451334 15 H 0.587400 16 C -0.419690 17 S 0.169305 18 O -0.159000 19 O -0.261735 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.305551 2 C -0.049855 3 C -0.361465 4 C -0.112018 5 C 0.317060 10 C 0.176574 13 C 0.395273 16 C -0.419690 17 S 0.169305 18 O -0.159000 19 O -0.261735 Electronic spatial extent (au): = 1772.4444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2192 Y= 1.2043 Z= 2.2053 Tot= 3.3524 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5828 YY= -65.8437 ZZ= -70.8293 XY= -2.3123 XZ= -7.4552 YZ= -3.0194 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1642 YY= 2.5749 ZZ= -2.4107 XY= -2.3123 XZ= -7.4552 YZ= -3.0194 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5780 YYY= 8.1923 ZZZ= -3.4340 XYY= 5.5806 XXY= -4.4413 XXZ= -9.0715 XZZ= -8.9131 YZZ= 2.7258 YYZ= 4.8796 XYZ= 0.7953 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1324.0685 YYYY= -568.4095 ZZZZ= -336.1464 XXXY= -16.5258 XXXZ= -33.6025 YYYX= -9.5598 YYYZ= -13.5918 ZZZX= -2.3769 ZZZY= 0.0487 XXYY= -330.7332 XXZZ= -279.3006 YYZZ= -158.3127 XXYZ= -3.5264 YYXZ= -15.7130 ZZXY= -3.0968 N-N= 7.010514162836D+02 E-N=-3.419115214308D+03 KE= 8.528902407831D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 272.900 5.970 244.976 -15.323 -3.808 135.103 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 0.003810215 -0.015902422 0.001812243 2 6 -0.013844034 0.007322990 0.005843387 3 6 0.033656948 -0.000717772 -0.004444848 4 6 -0.018776764 0.005087332 0.007141275 5 6 0.010438258 0.011236657 -0.009892538 6 1 -0.001469731 0.002324856 0.000559816 7 1 0.000560611 -0.002281004 0.000498609 8 1 0.001154775 0.001606446 -0.001157605 9 1 -0.002807576 0.000156765 0.002199807 10 6 -0.020747537 0.000248001 0.005512183 11 1 0.003048016 -0.004031846 -0.000847792 12 1 0.002802162 0.003032261 0.001193594 13 6 -0.006535701 0.009668761 0.003227925 14 1 0.005520111 -0.000433158 0.001409886 15 1 0.005267450 0.001289589 -0.000708573 16 6 0.023074627 -0.009360506 -0.002718669 17 16 -0.070326702 -0.029898272 0.085326957 18 8 0.030360309 -0.036448812 -0.060699830 19 8 0.014814562 0.057100132 -0.034255827 ------------------------------------------------------------------- Cartesian Forces: Max 0.085326957 RMS 0.021984107 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082348021 RMS 0.015761299 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01804 0.00607 0.01236 0.01332 0.01607 Eigenvalues --- 0.01806 0.01976 0.01993 0.02134 0.02193 Eigenvalues --- 0.02646 0.02750 0.02824 0.03024 0.03784 Eigenvalues --- 0.04978 0.08829 0.10735 0.11059 0.11415 Eigenvalues --- 0.11721 0.12439 0.12585 0.12908 0.14002 Eigenvalues --- 0.17504 0.18484 0.18725 0.19744 0.21886 Eigenvalues --- 0.24895 0.28991 0.29699 0.32556 0.35152 Eigenvalues --- 0.35368 0.35546 0.35744 0.36044 0.36313 Eigenvalues --- 0.36799 0.37254 0.37350 0.47245 0.54255 Eigenvalues --- 0.54593 0.55961 0.58006 0.75031 0.79437 Eigenvalues --- 0.81847 Eigenvectors required to have negative eigenvalues: R17 D20 D30 D29 D18 1 0.55912 0.40603 -0.34328 -0.29694 0.28882 R18 D17 D34 D37 D23 1 0.19418 -0.15229 -0.13054 -0.12815 -0.11695 RFO step: Lambda0=9.230757855D-04 Lambda=-4.06900077D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.05462166 RMS(Int)= 0.00387824 Iteration 2 RMS(Cart)= 0.00467792 RMS(Int)= 0.00006219 Iteration 3 RMS(Cart)= 0.00003348 RMS(Int)= 0.00005910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55786 0.00584 0.00000 0.00961 0.00960 2.56746 R2 2.73759 -0.00994 0.00000 -0.01995 -0.01995 2.71763 R3 2.05568 -0.00123 0.00000 -0.00256 -0.00256 2.05312 R4 2.06051 -0.00218 0.00000 -0.00477 -0.00477 2.05574 R5 2.75842 -0.01064 0.00000 -0.02167 -0.02167 2.73674 R6 2.76019 -0.01420 0.00000 -0.02854 -0.02854 2.73165 R7 2.59687 0.01565 0.00000 0.01488 0.01488 2.61175 R8 2.75985 -0.00699 0.00000 0.00713 0.00713 2.76698 R9 2.55870 0.00779 0.00000 0.01295 0.01295 2.57165 R10 2.05905 -0.00211 0.00000 -0.00438 -0.00438 2.05466 R11 2.06001 -0.00242 0.00000 -0.00466 -0.00466 2.05535 R12 2.04593 0.00284 0.00000 0.00444 0.00444 2.05037 R13 2.04789 0.00123 0.00000 -0.00010 -0.00010 2.04779 R14 2.04945 -0.00047 0.00000 -0.00805 -0.00810 2.04135 R15 2.04709 0.00181 0.00000 0.00331 0.00331 2.05040 R16 2.58582 0.01386 0.00000 0.00649 0.00649 2.59232 R17 3.97583 0.02616 0.00000 0.19138 0.19129 4.16712 R18 4.08247 0.00056 0.00000 0.07961 0.07972 4.16220 R19 2.69439 0.07046 0.00000 0.05915 0.05915 2.75354 R20 2.74332 0.07544 0.00000 0.06018 0.06018 2.80350 A1 2.09830 -0.00174 0.00000 -0.00316 -0.00317 2.09513 A2 2.12733 -0.00171 0.00000 -0.01281 -0.01281 2.11452 A3 2.05754 0.00345 0.00000 0.01596 0.01597 2.07350 A4 2.11797 -0.00073 0.00000 -0.00585 -0.00584 2.11213 A5 2.12379 -0.00056 0.00000 -0.00200 -0.00201 2.12178 A6 2.04137 0.00129 0.00000 0.00784 0.00784 2.04922 A7 2.10224 0.00122 0.00000 -0.00526 -0.00527 2.09697 A8 2.05202 0.00255 0.00000 -0.00184 -0.00184 2.05018 A9 2.12213 -0.00389 0.00000 0.00746 0.00746 2.12959 A10 2.12235 -0.00101 0.00000 -0.00041 -0.00041 2.12194 A11 2.04267 0.00142 0.00000 0.00873 0.00873 2.05140 A12 2.11817 -0.00042 0.00000 -0.00834 -0.00834 2.10983 A13 2.10863 -0.00079 0.00000 0.00273 0.00272 2.11135 A14 2.05357 0.00307 0.00000 0.01426 0.01426 2.06783 A15 2.12098 -0.00228 0.00000 -0.01699 -0.01699 2.10399 A16 2.11806 -0.00384 0.00000 -0.01770 -0.01787 2.10019 A17 2.14332 -0.00267 0.00000 -0.00254 -0.00270 2.14061 A18 1.96315 0.00521 0.00000 0.03275 0.03257 1.99572 A19 1.97855 0.00838 0.00000 0.02129 0.02126 1.99981 A20 2.16420 -0.00260 0.00000 -0.00047 -0.00044 2.16376 A21 2.13299 -0.00700 0.00000 -0.01887 -0.01896 2.11403 A22 1.74827 -0.01276 0.00000 0.01047 0.01065 1.75893 A23 1.70401 0.03116 0.00000 0.01905 0.01924 1.72324 A24 2.06081 0.00157 0.00000 0.00473 0.00472 2.06553 A25 2.10318 -0.00371 0.00000 -0.00690 -0.00691 2.09628 A26 2.11249 0.00226 0.00000 0.00276 0.00276 2.11525 A27 2.27760 -0.08235 0.00000 -0.18137 -0.18137 2.09623 A28 2.11789 0.02341 0.00000 -0.01798 -0.01787 2.10001 A29 1.98659 0.01458 0.00000 -0.01038 -0.01052 1.97608 D1 -3.12936 0.00031 0.00000 0.00118 0.00118 -3.12818 D2 0.02338 0.00005 0.00000 0.00183 0.00183 0.02521 D3 0.00451 0.00013 0.00000 0.00008 0.00008 0.00459 D4 -3.12593 -0.00012 0.00000 0.00073 0.00073 -3.12521 D5 0.00168 -0.00054 0.00000 -0.00186 -0.00187 -0.00019 D6 3.13807 -0.00018 0.00000 -0.00135 -0.00137 3.13669 D7 -3.13250 -0.00034 0.00000 -0.00068 -0.00068 -3.13317 D8 0.00389 0.00002 0.00000 -0.00017 -0.00017 0.00372 D9 -0.03438 0.00124 0.00000 0.00323 0.00322 -0.03116 D10 -3.05316 0.00003 0.00000 -0.00231 -0.00232 -3.05548 D11 3.11789 0.00101 0.00000 0.00393 0.00393 3.12183 D12 0.09911 -0.00021 0.00000 -0.00161 -0.00161 0.09750 D13 3.02146 0.00036 0.00000 0.01216 0.01214 3.03361 D14 -0.12166 -0.00044 0.00000 0.00721 0.00717 -0.11448 D15 0.00287 0.00172 0.00000 0.00842 0.00841 0.01128 D16 -3.14025 0.00092 0.00000 0.00347 0.00344 -3.13681 D17 0.04657 0.00118 0.00000 0.00178 0.00175 0.04833 D18 2.79959 -0.00188 0.00000 0.04849 0.04851 2.84810 D19 3.06014 0.00024 0.00000 0.00496 0.00494 3.06508 D20 -0.47003 -0.00282 0.00000 0.05168 0.05170 -0.41833 D21 0.02074 -0.00204 0.00000 -0.00805 -0.00807 0.01267 D22 3.03883 -0.00127 0.00000 -0.00319 -0.00318 3.03566 D23 -2.99636 -0.00106 0.00000 -0.01088 -0.01092 -3.00728 D24 0.02173 -0.00028 0.00000 -0.00601 -0.00602 0.01571 D25 -0.01476 -0.00039 0.00000 -0.00343 -0.00344 -0.01821 D26 3.13224 -0.00078 0.00000 -0.00405 -0.00405 3.12819 D27 3.12842 0.00044 0.00000 0.00172 0.00168 3.13010 D28 -0.00776 0.00005 0.00000 0.00109 0.00107 -0.00669 D29 -2.89312 0.00343 0.00000 -0.04412 -0.04421 -2.93734 D30 0.37495 0.00225 0.00000 -0.04994 -0.05003 0.32492 D31 0.10885 -0.00729 0.00000 -0.02433 -0.02424 0.08461 D32 -2.90626 -0.00847 0.00000 -0.03015 -0.03006 -2.93632 D33 1.97905 -0.00347 0.00000 -0.00444 -0.00445 1.97461 D34 -1.03606 -0.00466 0.00000 -0.01026 -0.01026 -1.04632 D35 2.87564 0.00339 0.00000 -0.01106 -0.01094 2.86470 D36 0.69781 0.00474 0.00000 -0.00007 -0.00024 0.69757 D37 -1.78208 0.00681 0.00000 0.02913 0.02917 -1.75292 D38 -2.34472 0.00542 0.00000 0.05286 0.05283 -2.29189 Item Value Threshold Converged? Maximum Force 0.082348 0.000450 NO RMS Force 0.015761 0.000300 NO Maximum Displacement 0.304723 0.001800 NO RMS Displacement 0.056183 0.001200 NO Predicted change in Energy=-2.047395D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777099 0.138916 -0.769378 2 6 0 1.930451 1.166722 -0.499723 3 6 0 0.510016 -0.338923 0.903965 4 6 0 1.434656 -1.396407 0.562908 5 6 0 2.520170 -1.167217 -0.225172 6 1 0 3.649884 0.280528 -1.400726 7 1 0 2.102766 2.158099 -0.913117 8 1 0 1.235972 -2.386907 0.964921 9 1 0 3.211981 -1.972629 -0.461131 10 6 0 -0.649373 -0.627861 1.598572 11 1 0 -0.851023 -1.640856 1.930875 12 1 0 -1.233034 0.132587 2.103891 13 6 0 -0.114974 2.022166 0.528264 14 1 0 -0.888885 2.031489 1.281847 15 1 0 -0.016029 2.948143 -0.028565 16 6 0 0.775628 0.992977 0.356749 17 16 0 -2.171447 -0.315959 -0.290815 18 8 0 -1.800935 -1.279060 -1.319564 19 8 0 -1.862110 1.123494 -0.473020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358644 0.000000 3 C 2.857984 2.500988 0.000000 4 C 2.436053 2.818621 1.445528 0.000000 5 C 1.438109 2.422895 2.449845 1.360860 0.000000 6 H 1.086466 2.133916 3.943868 3.402236 2.180401 7 H 2.133655 1.087849 3.474732 3.906345 3.421290 8 H 3.429671 3.905862 2.173698 1.087281 2.133806 9 H 2.177788 3.391067 3.439927 2.130628 1.087644 10 C 4.235073 3.778737 1.382080 2.450803 3.696342 11 H 4.860270 4.639708 2.145227 2.674961 4.029617 12 H 4.933243 4.225622 2.168033 3.439334 4.604407 13 C 3.687084 2.443829 2.471134 3.753557 4.205212 14 H 4.607472 3.445354 2.778232 4.203116 4.911668 15 H 4.030151 2.680342 3.457042 4.618380 4.838093 16 C 2.450197 1.448221 1.464225 2.487162 2.836987 17 S 4.992398 4.366640 2.935689 3.860076 4.768670 18 O 4.824081 4.536213 3.341921 3.745200 4.458941 19 O 4.751787 3.792901 3.108332 4.276881 4.951076 6 7 8 9 10 6 H 0.000000 7 H 2.481252 0.000000 8 H 4.305632 4.993540 0.000000 9 H 2.480185 4.300879 2.471814 0.000000 10 C 5.320204 4.652356 2.655237 4.578300 0.000000 11 H 5.920258 5.589742 2.417686 4.726497 1.085010 12 H 6.012248 4.932809 3.706898 5.547020 1.083646 13 C 4.574763 2.648476 4.632024 5.292062 2.907538 14 H 5.555402 3.712664 4.913011 5.990663 2.688833 15 H 4.736868 2.428146 5.569315 5.900946 3.979510 16 C 3.443494 2.175170 3.464881 3.924228 2.489953 17 S 5.956139 4.977662 4.180454 5.635145 2.446175 18 O 5.670127 5.217101 3.958409 5.132960 3.204009 19 O 5.652726 4.121205 4.897825 5.944116 2.971441 11 12 13 14 15 11 H 0.000000 12 H 1.822352 0.000000 13 C 3.990841 2.702438 0.000000 14 H 3.729449 2.097624 1.080238 0.000000 15 H 5.059202 3.735750 1.085026 1.821898 0.000000 16 C 3.472887 2.797768 1.371794 2.169083 2.144262 17 S 2.904269 2.610830 3.219751 3.103021 3.920326 18 O 3.405670 3.746373 4.141862 4.308005 4.766740 19 O 3.800347 2.831626 2.205145 2.202539 2.633419 16 17 18 19 16 C 0.000000 17 S 3.289058 0.000000 18 O 3.822415 1.457109 0.000000 19 O 2.768251 1.483547 2.548067 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 2.781869 0.153140 -0.810913 2 6 0 1.934981 1.176658 -0.526129 3 6 0 0.547837 -0.335945 0.903138 4 6 0 1.471566 -1.388757 0.545560 5 6 0 2.541490 -1.154180 -0.262014 6 1 0 3.642379 0.299084 -1.457930 7 1 0 2.094732 2.168820 -0.942676 8 1 0 1.285241 -2.380178 0.951202 9 1 0 3.233039 -1.956093 -0.510337 10 6 0 -0.597330 -0.630665 1.618594 11 1 0 -0.787765 -1.644611 1.954595 12 1 0 -1.175656 0.126890 2.134285 13 6 0 -0.095901 2.021842 0.538523 14 1 0 -0.856120 2.027361 1.305954 15 1 0 -0.011762 2.948200 -0.020103 16 6 0 0.796712 0.997185 0.351070 17 16 0 -2.154840 -0.326930 -0.243040 18 8 0 -1.798039 -1.288331 -1.278206 19 8 0 -1.856209 1.114049 -0.430958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6320776 0.7755959 0.6755350 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 692.1754303944 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.64D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.004776 -0.006907 -0.002919 Ang= -1.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.193651651 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0065 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 0.001489821 -0.005845351 0.000779164 2 6 -0.004987500 0.002681946 0.001887546 3 6 0.012997146 0.000677238 -0.000067109 4 6 -0.006991182 0.001517111 0.001845214 5 6 0.003812700 0.004111944 -0.003527683 6 1 -0.000516133 0.001078529 0.000149624 7 1 0.000387815 -0.000752745 0.000041995 8 1 0.000567830 0.000314565 -0.000567643 9 1 -0.001040894 -0.000215931 0.000904927 10 6 -0.009989922 -0.000085451 0.000373120 11 1 0.001848168 -0.001219166 0.000060218 12 1 0.001606864 0.001380078 0.000777506 13 6 -0.001287848 0.004373355 0.000041755 14 1 0.002995065 0.000098691 0.002062610 15 1 0.002845242 0.000420538 0.000199077 16 6 0.008311506 -0.003808228 -0.000399097 17 16 -0.023798896 -0.013784462 0.026715903 18 8 0.012007867 -0.010699580 -0.020514602 19 8 -0.000257650 0.019756920 -0.010762523 ------------------------------------------------------------------- Cartesian Forces: Max 0.026715903 RMS 0.007536181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.026975929 RMS 0.005195383 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.01478 0.00614 0.01236 0.01336 0.01596 Eigenvalues --- 0.01802 0.01984 0.01993 0.02141 0.02192 Eigenvalues --- 0.02646 0.02751 0.02829 0.02919 0.03778 Eigenvalues --- 0.04993 0.08866 0.10743 0.11043 0.11402 Eigenvalues --- 0.11719 0.12439 0.12585 0.12908 0.14015 Eigenvalues --- 0.17505 0.18467 0.18716 0.19744 0.21808 Eigenvalues --- 0.24777 0.29421 0.30640 0.32551 0.35154 Eigenvalues --- 0.35367 0.35545 0.35743 0.36028 0.36307 Eigenvalues --- 0.36793 0.37254 0.37349 0.47212 0.54250 Eigenvalues --- 0.54576 0.55959 0.57912 0.74574 0.78128 Eigenvalues --- 0.81210 Eigenvectors required to have negative eigenvalues: R17 D20 D30 D29 D18 1 0.56406 0.39991 -0.34732 -0.30017 0.27323 R18 D17 D37 D23 D34 1 0.17496 -0.15941 -0.15298 -0.12393 -0.11995 RFO step: Lambda0=2.010277070D-04 Lambda=-7.65126446D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.968 Iteration 1 RMS(Cart)= 0.05295858 RMS(Int)= 0.00616803 Iteration 2 RMS(Cart)= 0.01625681 RMS(Int)= 0.00029707 Iteration 3 RMS(Cart)= 0.00011106 RMS(Int)= 0.00029059 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00029059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56746 0.00226 0.00000 0.00436 0.00434 2.57181 R2 2.71763 -0.00323 0.00000 -0.00934 -0.00936 2.70827 R3 2.05312 -0.00036 0.00000 -0.00094 -0.00094 2.05218 R4 2.05574 -0.00064 0.00000 -0.00203 -0.00203 2.05370 R5 2.73674 -0.00354 0.00000 -0.00617 -0.00617 2.73058 R6 2.73165 -0.00457 0.00000 -0.01460 -0.01459 2.71706 R7 2.61175 0.00607 0.00000 0.01300 0.01300 2.62476 R8 2.76698 -0.00325 0.00000 0.00378 0.00380 2.77078 R9 2.57165 0.00288 0.00000 0.00720 0.00719 2.57885 R10 2.05466 -0.00060 0.00000 -0.00171 -0.00171 2.05296 R11 2.05535 -0.00070 0.00000 -0.00188 -0.00188 2.05347 R12 2.05037 0.00081 0.00000 0.00184 0.00184 2.05221 R13 2.04779 0.00047 0.00000 0.00039 0.00039 2.04819 R14 2.04135 0.00002 0.00000 -0.00254 -0.00214 2.03922 R15 2.05040 0.00052 0.00000 0.00130 0.00130 2.05170 R16 2.59232 0.00471 0.00000 -0.00062 -0.00062 2.59169 R17 4.16712 0.01125 0.00000 0.25210 0.25191 4.41903 R18 4.16220 0.00194 0.00000 0.11975 0.11975 4.28195 R19 2.75354 0.02461 0.00000 0.03448 0.03448 2.78802 R20 2.80350 0.02698 0.00000 0.02913 0.02913 2.83263 A1 2.09513 -0.00062 0.00000 -0.00106 -0.00108 2.09405 A2 2.11452 -0.00087 0.00000 -0.00980 -0.00979 2.10473 A3 2.07350 0.00148 0.00000 0.01083 0.01083 2.08434 A4 2.11213 -0.00032 0.00000 -0.00493 -0.00494 2.10719 A5 2.12178 -0.00049 0.00000 -0.00056 -0.00055 2.12123 A6 2.04922 0.00081 0.00000 0.00546 0.00546 2.05467 A7 2.09697 0.00134 0.00000 -0.00401 -0.00415 2.09282 A8 2.05018 0.00091 0.00000 0.00061 0.00052 2.05070 A9 2.12959 -0.00235 0.00000 0.00030 0.00015 2.12975 A10 2.12194 -0.00051 0.00000 0.00017 0.00019 2.12212 A11 2.05140 0.00089 0.00000 0.00786 0.00785 2.05925 A12 2.10983 -0.00038 0.00000 -0.00804 -0.00805 2.10178 A13 2.11135 -0.00026 0.00000 0.00064 0.00062 2.11198 A14 2.06783 0.00136 0.00000 0.01078 0.01078 2.07861 A15 2.10399 -0.00111 0.00000 -0.01143 -0.01143 2.09257 A16 2.10019 -0.00174 0.00000 -0.01937 -0.01956 2.08063 A17 2.14061 -0.00141 0.00000 -0.00977 -0.00997 2.13064 A18 1.99572 0.00236 0.00000 0.01980 0.01959 2.01531 A19 1.99981 0.00302 0.00000 0.01894 0.01887 2.01868 A20 2.16376 -0.00122 0.00000 -0.00806 -0.00775 2.15600 A21 2.11403 -0.00219 0.00000 -0.01067 -0.01090 2.10313 A22 1.75893 -0.00273 0.00000 0.04657 0.04666 1.80558 A23 1.72324 0.00967 0.00000 0.00403 0.00403 1.72727 A24 2.06553 0.00096 0.00000 0.00009 0.00008 2.06562 A25 2.09628 0.00008 0.00000 -0.00344 -0.00350 2.09278 A26 2.11525 -0.00103 0.00000 0.00495 0.00490 2.12016 A27 2.09623 -0.02223 0.00000 -0.05087 -0.05087 2.04536 A28 2.10001 0.00646 0.00000 -0.03469 -0.03401 2.06600 A29 1.97608 0.00432 0.00000 0.02502 0.02470 2.00077 D1 -3.12818 0.00027 0.00000 0.00267 0.00268 -3.12550 D2 0.02521 0.00024 0.00000 0.00575 0.00573 0.03094 D3 0.00459 0.00008 0.00000 -0.00130 -0.00128 0.00331 D4 -3.12521 0.00004 0.00000 0.00177 0.00177 -3.12344 D5 -0.00019 -0.00023 0.00000 -0.00354 -0.00356 -0.00375 D6 3.13669 -0.00022 0.00000 -0.00746 -0.00750 3.12920 D7 -3.13317 -0.00003 0.00000 0.00044 0.00047 -3.13271 D8 0.00372 -0.00001 0.00000 -0.00347 -0.00348 0.00024 D9 -0.03116 0.00031 0.00000 0.00265 0.00265 -0.02851 D10 -3.05548 0.00024 0.00000 -0.01288 -0.01284 -3.06832 D11 3.12183 0.00028 0.00000 0.00568 0.00568 3.12750 D12 0.09750 0.00021 0.00000 -0.00984 -0.00981 0.08769 D13 3.03361 -0.00013 0.00000 -0.01310 -0.01307 3.02054 D14 -0.11448 -0.00049 0.00000 -0.01486 -0.01484 -0.12933 D15 0.01128 0.00093 0.00000 0.01543 0.01542 0.02670 D16 -3.13681 0.00058 0.00000 0.01367 0.01365 -3.12316 D17 0.04833 0.00136 0.00000 0.06019 0.06013 0.10846 D18 2.84810 -0.00101 0.00000 0.03070 0.03071 2.87881 D19 3.06508 0.00049 0.00000 0.03033 0.03032 3.09540 D20 -0.41833 -0.00188 0.00000 0.00084 0.00089 -0.41743 D21 0.01267 -0.00087 0.00000 -0.01284 -0.01286 -0.00019 D22 3.03566 -0.00072 0.00000 0.00227 0.00229 3.03795 D23 -3.00728 -0.00006 0.00000 0.01657 0.01659 -2.99069 D24 0.01571 0.00009 0.00000 0.03168 0.03174 0.04745 D25 -0.01821 -0.00037 0.00000 -0.00743 -0.00743 -0.02564 D26 3.12819 -0.00040 0.00000 -0.00350 -0.00352 3.12467 D27 3.13010 -0.00002 0.00000 -0.00568 -0.00567 3.12443 D28 -0.00669 -0.00004 0.00000 -0.00174 -0.00176 -0.00845 D29 -2.93734 0.00115 0.00000 -0.02388 -0.02394 -2.96128 D30 0.32492 0.00094 0.00000 -0.03950 -0.03957 0.28535 D31 0.08461 -0.00284 0.00000 -0.02043 -0.02036 0.06425 D32 -2.93632 -0.00305 0.00000 -0.03606 -0.03599 -2.97231 D33 1.97461 -0.00032 0.00000 0.03543 0.03543 2.01004 D34 -1.04632 -0.00053 0.00000 0.01980 0.01980 -1.02652 D35 2.86470 0.00013 0.00000 -0.11007 -0.10988 2.75482 D36 0.69757 0.00009 0.00000 -0.11472 -0.11527 0.58230 D37 -1.75292 0.00350 0.00000 0.12921 0.12750 -1.62542 D38 -2.29189 0.00353 0.00000 0.14089 0.14260 -2.14929 Item Value Threshold Converged? Maximum Force 0.026976 0.000450 NO RMS Force 0.005195 0.000300 NO Maximum Displacement 0.251009 0.001800 NO RMS Displacement 0.049575 0.001200 NO Predicted change in Energy=-4.303072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.770587 0.129281 -0.774200 2 6 0 1.927909 1.163428 -0.504763 3 6 0 0.516768 -0.330246 0.919158 4 6 0 1.423042 -1.390359 0.569712 5 6 0 2.508615 -1.169180 -0.227110 6 1 0 3.637466 0.274506 -1.411975 7 1 0 2.106617 2.149493 -0.925257 8 1 0 1.224735 -2.382083 0.966418 9 1 0 3.184469 -1.987303 -0.461004 10 6 0 -0.652840 -0.618693 1.610552 11 1 0 -0.820965 -1.629943 1.968979 12 1 0 -1.237920 0.152117 2.098684 13 6 0 -0.094136 2.038949 0.539157 14 1 0 -0.872778 2.040077 1.286276 15 1 0 0.033782 2.967924 -0.008034 16 6 0 0.781117 0.998618 0.358725 17 16 0 -2.196960 -0.390336 -0.311386 18 8 0 -1.683761 -1.236528 -1.405577 19 8 0 -1.994938 1.089580 -0.437571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360942 0.000000 3 C 2.856278 2.499986 0.000000 4 C 2.435423 2.816241 1.437805 0.000000 5 C 1.433157 2.419788 2.446466 1.364666 0.000000 6 H 1.085968 2.129743 3.941911 3.406249 2.182302 7 H 2.131884 1.086773 3.475426 3.902916 3.415055 8 H 3.424377 3.902496 2.171057 1.086378 2.131663 9 H 2.179293 3.392339 3.430352 2.126345 1.086651 10 C 4.238675 3.782959 1.388961 2.447060 3.697950 11 H 4.849655 4.634505 2.140296 2.655356 4.015123 12 H 4.931746 4.221749 2.168614 3.434779 4.603441 13 C 3.684885 2.438231 2.476022 3.750055 4.201615 14 H 4.601175 3.438049 2.772010 4.189527 4.901376 15 H 4.016840 2.662829 3.459896 4.610690 4.825808 16 C 2.448930 1.444959 1.466234 2.482699 2.833161 17 S 5.016047 4.412043 2.980297 3.857563 4.770339 18 O 4.701626 4.428930 3.326871 3.684787 4.355380 19 O 4.872958 3.924117 3.188304 4.341348 5.042646 6 7 8 9 10 6 H 0.000000 7 H 2.469002 0.000000 8 H 4.305286 4.989121 0.000000 9 H 2.495061 4.300044 2.456408 0.000000 10 C 5.323552 4.659161 2.655135 4.570490 0.000000 11 H 5.910616 5.588513 2.399111 4.698513 1.085985 12 H 6.009085 4.931497 3.710643 5.539553 1.083854 13 C 4.565636 2.645759 4.633303 5.287748 2.919434 14 H 5.544376 3.712094 4.904831 5.977795 2.687487 15 H 4.712970 2.409932 5.566911 5.889506 3.994382 16 C 3.437797 2.174873 3.463412 3.919666 2.497799 17 S 5.974432 5.034714 4.160269 5.615378 2.475943 18 O 5.531611 5.105175 3.924029 5.015530 3.246776 19 O 5.773888 4.264271 4.938615 6.024451 2.985670 11 12 13 14 15 11 H 0.000000 12 H 1.834779 0.000000 13 C 4.004178 2.701944 0.000000 14 H 3.733338 2.087517 1.079107 0.000000 15 H 5.077357 3.739553 1.085714 1.832482 0.000000 16 C 3.474035 2.796522 1.371463 2.163413 2.138033 17 S 2.937696 2.649990 3.323659 3.195761 4.043036 18 O 3.505257 3.795650 4.127668 4.317396 4.751894 19 O 3.816478 2.807935 2.338449 2.265908 2.797925 16 17 18 19 16 C 0.000000 17 S 3.353682 0.000000 18 O 3.766200 1.475355 0.000000 19 O 2.889436 1.498961 2.538631 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 2.779270 0.117128 -0.822519 2 6 0 1.941353 1.158775 -0.567508 3 6 0 0.562083 -0.290685 0.931362 4 6 0 1.461925 -1.360736 0.595862 5 6 0 2.530249 -1.163884 -0.230120 6 1 0 3.632377 0.242896 -1.482606 7 1 0 2.110124 2.131424 -1.021980 8 1 0 1.273065 -2.339787 1.027151 9 1 0 3.201898 -1.988578 -0.452780 10 6 0 -0.592407 -0.558072 1.655841 11 1 0 -0.751876 -1.557812 2.048847 12 1 0 -1.167900 0.227239 2.132113 13 6 0 -0.059199 2.065361 0.491202 14 1 0 -0.821942 2.089296 1.254170 15 1 0 0.056188 2.977006 -0.087042 16 6 0 0.813166 1.020302 0.324639 17 16 0 -2.176881 -0.389947 -0.239276 18 8 0 -1.685929 -1.269393 -1.317336 19 8 0 -1.979130 1.085436 -0.415416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6106565 0.7663158 0.6727521 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.1389912322 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.66D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.012767 0.000804 -0.002614 Ang= 1.50 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198261680 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0067 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 0.000235757 -0.000302186 0.000005079 2 6 -0.000463318 0.000263800 0.000323495 3 6 0.000611548 0.000356851 0.000861600 4 6 -0.000282997 -0.000096285 -0.000236125 5 6 0.000238052 0.000221093 -0.000158822 6 1 -0.000032880 0.000099058 0.000014022 7 1 0.000058432 -0.000032673 -0.000042449 8 1 0.000042235 -0.000010464 -0.000039422 9 1 -0.000082512 -0.000050423 0.000035203 10 6 -0.000847438 0.000004007 -0.000900824 11 1 0.000177338 -0.000038515 0.000174636 12 1 0.000209013 -0.000032660 0.000130894 13 6 0.001289350 0.002007547 -0.000061243 14 1 0.000773303 0.000492691 0.000870425 15 1 0.000852360 0.000041189 0.000292636 16 6 0.001945694 -0.001069071 0.000034011 17 16 -0.003853135 -0.002891268 0.002753283 18 8 0.002594723 -0.000789718 -0.002038019 19 8 -0.003465524 0.001827029 -0.002018380 ------------------------------------------------------------------- Cartesian Forces: Max 0.003853135 RMS 0.001173527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004178837 RMS 0.000888025 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.01568 0.00853 0.01234 0.01338 0.01598 Eigenvalues --- 0.01794 0.01976 0.02002 0.02136 0.02191 Eigenvalues --- 0.02624 0.02733 0.02785 0.02832 0.03737 Eigenvalues --- 0.04962 0.08861 0.10733 0.11047 0.11402 Eigenvalues --- 0.11719 0.12439 0.12585 0.12905 0.13997 Eigenvalues --- 0.17498 0.18466 0.18697 0.19726 0.21781 Eigenvalues --- 0.24735 0.29413 0.30430 0.32529 0.35146 Eigenvalues --- 0.35361 0.35542 0.35734 0.35963 0.36299 Eigenvalues --- 0.36773 0.37254 0.37349 0.47201 0.54248 Eigenvalues --- 0.54568 0.55940 0.57882 0.74456 0.78040 Eigenvalues --- 0.81047 Eigenvectors required to have negative eigenvalues: R17 D20 D30 D29 D18 1 0.59187 0.38665 -0.34264 -0.29620 0.26191 R18 D17 D37 D23 D34 1 0.18696 -0.15394 -0.14143 -0.12444 -0.10944 RFO step: Lambda0=6.257723101D-05 Lambda=-1.18022823D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03597502 RMS(Int)= 0.00201759 Iteration 2 RMS(Cart)= 0.00353407 RMS(Int)= 0.00029358 Iteration 3 RMS(Cart)= 0.00001486 RMS(Int)= 0.00029348 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57181 0.00017 0.00000 0.00229 0.00228 2.57409 R2 2.70827 -0.00015 0.00000 -0.00440 -0.00441 2.70386 R3 2.05218 -0.00002 0.00000 -0.00011 -0.00011 2.05207 R4 2.05370 0.00000 0.00000 -0.00008 -0.00008 2.05362 R5 2.73058 -0.00030 0.00000 -0.00303 -0.00303 2.72755 R6 2.71706 0.00010 0.00000 -0.00650 -0.00648 2.71057 R7 2.62476 0.00011 0.00000 0.01210 0.01210 2.63686 R8 2.77078 -0.00023 0.00000 -0.00648 -0.00647 2.76431 R9 2.57885 0.00018 0.00000 0.00384 0.00384 2.58269 R10 2.05296 -0.00001 0.00000 -0.00012 -0.00012 2.05283 R11 2.05347 -0.00002 0.00000 -0.00010 -0.00010 2.05337 R12 2.05221 0.00007 0.00000 0.00077 0.00077 2.05299 R13 2.04819 -0.00008 0.00000 0.00102 0.00102 2.04920 R14 2.03922 0.00036 0.00000 0.00155 0.00192 2.04114 R15 2.05170 -0.00001 0.00000 0.00008 0.00008 2.05178 R16 2.59169 0.00165 0.00000 0.00730 0.00730 2.59899 R17 4.41903 0.00418 0.00000 0.08970 0.08955 4.50858 R18 4.28195 0.00084 0.00000 0.04113 0.04111 4.32306 R19 2.78802 0.00287 0.00000 0.00809 0.00809 2.79611 R20 2.83263 0.00386 0.00000 0.01073 0.01073 2.84335 A1 2.09405 -0.00010 0.00000 -0.00129 -0.00130 2.09274 A2 2.10473 -0.00006 0.00000 -0.00077 -0.00076 2.10397 A3 2.08434 0.00015 0.00000 0.00203 0.00204 2.08637 A4 2.10719 -0.00012 0.00000 -0.00087 -0.00087 2.10632 A5 2.12123 0.00008 0.00000 -0.00096 -0.00096 2.12027 A6 2.05467 0.00004 0.00000 0.00180 0.00180 2.05648 A7 2.09282 0.00010 0.00000 0.00104 0.00092 2.09374 A8 2.05070 -0.00009 0.00000 0.00060 0.00055 2.05126 A9 2.12975 -0.00005 0.00000 -0.00492 -0.00502 2.12473 A10 2.12212 0.00002 0.00000 -0.00015 -0.00012 2.12200 A11 2.05925 0.00005 0.00000 0.00189 0.00188 2.06113 A12 2.10178 -0.00007 0.00000 -0.00174 -0.00175 2.10003 A13 2.11198 -0.00003 0.00000 -0.00031 -0.00032 2.11166 A14 2.07861 0.00012 0.00000 0.00163 0.00163 2.08024 A15 2.09257 -0.00008 0.00000 -0.00133 -0.00133 2.09123 A16 2.08063 -0.00013 0.00000 -0.01059 -0.01149 2.06914 A17 2.13064 -0.00008 0.00000 -0.01057 -0.01147 2.11917 A18 2.01531 0.00008 0.00000 -0.00354 -0.00454 2.01077 A19 2.01868 0.00029 0.00000 0.00588 0.00581 2.02448 A20 2.15600 0.00042 0.00000 -0.00273 -0.00275 2.15326 A21 2.10313 -0.00079 0.00000 -0.00617 -0.00652 2.09661 A22 1.80558 0.00044 0.00000 0.03572 0.03570 1.84128 A23 1.72727 0.00173 0.00000 0.01052 0.01047 1.73775 A24 2.06562 0.00012 0.00000 0.00193 0.00195 2.06757 A25 2.09278 -0.00036 0.00000 -0.00217 -0.00219 2.09059 A26 2.12016 0.00024 0.00000 0.00093 0.00091 2.12106 A27 2.04536 -0.00330 0.00000 -0.00816 -0.00816 2.03720 A28 2.06600 0.00004 0.00000 -0.02143 -0.02117 2.04483 A29 2.00077 0.00004 0.00000 0.02990 0.03001 2.03079 D1 -3.12550 0.00004 0.00000 0.00251 0.00251 -3.12299 D2 0.03094 0.00008 0.00000 0.00448 0.00449 0.03543 D3 0.00331 -0.00001 0.00000 0.00000 0.00000 0.00331 D4 -3.12344 0.00003 0.00000 0.00197 0.00198 -3.12146 D5 -0.00375 -0.00001 0.00000 -0.00293 -0.00293 -0.00668 D6 3.12920 -0.00007 0.00000 -0.00540 -0.00540 3.12380 D7 -3.13271 0.00003 0.00000 -0.00043 -0.00042 -3.13313 D8 0.00024 -0.00003 0.00000 -0.00289 -0.00290 -0.00266 D9 -0.02851 -0.00004 0.00000 -0.00066 -0.00067 -0.02918 D10 -3.06832 -0.00003 0.00000 -0.00829 -0.00829 -3.07662 D11 3.12750 0.00000 0.00000 0.00127 0.00127 3.12878 D12 0.08769 0.00001 0.00000 -0.00635 -0.00635 0.08134 D13 3.02054 -0.00021 0.00000 -0.01826 -0.01830 3.00223 D14 -0.12933 -0.00021 0.00000 -0.01733 -0.01737 -0.14670 D15 0.02670 0.00012 0.00000 0.00640 0.00641 0.03311 D16 -3.12316 0.00011 0.00000 0.00733 0.00734 -3.11582 D17 0.10846 0.00038 0.00000 0.04553 0.04533 0.15379 D18 2.87881 -0.00004 0.00000 -0.03320 -0.03304 2.84577 D19 3.09540 0.00004 0.00000 0.02023 0.02006 3.11547 D20 -0.41743 -0.00038 0.00000 -0.05850 -0.05830 -0.47574 D21 -0.00019 -0.00005 0.00000 -0.00469 -0.00469 -0.00489 D22 3.03795 -0.00011 0.00000 0.00287 0.00288 3.04083 D23 -2.99069 0.00026 0.00000 0.01998 0.01994 -2.97075 D24 0.04745 0.00021 0.00000 0.02754 0.02752 0.07497 D25 -0.02564 -0.00008 0.00000 -0.00270 -0.00271 -0.02834 D26 3.12467 -0.00003 0.00000 -0.00023 -0.00023 3.12444 D27 3.12443 -0.00008 0.00000 -0.00367 -0.00368 3.12075 D28 -0.00845 -0.00003 0.00000 -0.00119 -0.00120 -0.00965 D29 -2.96128 0.00030 0.00000 0.03570 0.03566 -2.92562 D30 0.28535 0.00033 0.00000 0.02778 0.02774 0.31309 D31 0.06425 -0.00047 0.00000 0.00349 0.00353 0.06778 D32 -2.97231 -0.00044 0.00000 -0.00443 -0.00439 -2.97670 D33 2.01004 0.00095 0.00000 0.05219 0.05218 2.06222 D34 -1.02652 0.00098 0.00000 0.04427 0.04426 -0.98226 D35 2.75482 0.00011 0.00000 -0.10106 -0.10078 2.65404 D36 0.58230 0.00013 0.00000 -0.11124 -0.11158 0.47073 D37 -1.62542 0.00157 0.00000 0.11863 0.11720 -1.50822 D38 -2.14929 0.00184 0.00000 0.11833 0.11977 -2.02952 Item Value Threshold Converged? Maximum Force 0.004179 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.175851 0.001800 NO RMS Displacement 0.035284 0.001200 NO Predicted change in Energy=-6.035782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.773387 0.124019 -0.773054 2 6 0 1.928474 1.159661 -0.510337 3 6 0 0.514112 -0.326813 0.912886 4 6 0 1.414968 -1.388183 0.567373 5 6 0 2.506275 -1.170899 -0.226165 6 1 0 3.643034 0.268419 -1.407140 7 1 0 2.109767 2.144209 -0.933157 8 1 0 1.211891 -2.380065 0.961079 9 1 0 3.178808 -1.992590 -0.456849 10 6 0 -0.675702 -0.613116 1.583269 11 1 0 -0.830078 -1.620364 1.959926 12 1 0 -1.238219 0.161645 2.092412 13 6 0 -0.092126 2.044064 0.529746 14 1 0 -0.852215 2.058736 1.297023 15 1 0 0.046078 2.969541 -0.020940 16 6 0 0.780550 0.996503 0.349270 17 16 0 -2.190047 -0.435355 -0.297726 18 8 0 -1.590704 -1.193924 -1.417855 19 8 0 -2.077443 1.063813 -0.358981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362149 0.000000 3 C 2.854814 2.497116 0.000000 4 C 2.434913 2.813655 1.434374 0.000000 5 C 1.430821 2.417874 2.445125 1.366699 0.000000 6 H 1.085911 2.130325 3.940428 3.406951 2.181412 7 H 2.132415 1.086729 3.472743 3.900274 3.412770 8 H 3.422853 3.899771 2.169116 1.086312 2.132384 9 H 2.178161 3.391590 3.428060 2.127315 1.086596 10 C 4.241679 3.782546 1.395364 2.450240 3.702722 11 H 4.847371 4.630372 2.139255 2.652045 4.014009 12 H 4.930040 4.218801 2.168072 3.430323 4.601382 13 C 3.687143 2.438599 2.476969 3.748742 4.202271 14 H 4.601450 3.436149 2.775834 4.189722 4.902051 15 H 4.012591 2.656801 3.457895 4.605403 4.820574 16 C 2.447905 1.443355 1.462812 2.477254 2.829644 17 S 5.017421 4.421707 2.964766 3.827847 4.754113 18 O 4.604132 4.329846 3.257989 3.607344 4.266837 19 O 4.958348 4.009921 3.204316 4.366618 5.101181 6 7 8 9 10 6 H 0.000000 7 H 2.468634 0.000000 8 H 4.305042 4.986319 0.000000 9 H 2.496141 4.299166 2.455488 0.000000 10 C 5.326456 4.657690 2.659368 4.574088 0.000000 11 H 5.908753 5.584320 2.396765 4.695799 1.086394 12 H 6.007071 4.928858 3.707189 5.536208 1.084392 13 C 4.566822 2.645458 4.632432 5.288379 2.917375 14 H 5.543014 3.708686 4.906766 5.978166 2.692933 15 H 4.706985 2.402525 5.562533 5.884451 3.991226 16 C 3.436408 2.174550 3.458552 3.916140 2.496857 17 S 5.979208 5.054337 4.115783 5.592397 2.421359 18 O 5.434205 5.007151 3.862745 4.930482 3.190817 19 O 5.869850 4.362300 4.941920 6.081065 2.923918 11 12 13 14 15 11 H 0.000000 12 H 1.832945 0.000000 13 C 4.002252 2.701658 0.000000 14 H 3.738410 2.092988 1.080123 0.000000 15 H 5.075304 3.741651 1.085755 1.836715 0.000000 16 C 3.469341 2.794810 1.375324 2.166217 2.137612 17 S 2.889767 2.641049 3.351642 3.248616 4.082913 18 O 3.488525 3.779390 4.064906 4.300666 4.686670 19 O 3.760060 2.743634 2.385836 2.287664 2.873224 16 17 18 19 16 C 0.000000 17 S 3.360545 0.000000 18 O 3.680156 1.479638 0.000000 19 O 2.945212 1.504638 2.540769 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 2.791169 0.111989 -0.794188 2 6 0 1.946737 1.156620 -0.568069 3 6 0 0.548371 -0.269893 0.930337 4 6 0 1.448031 -1.343679 0.622079 5 6 0 2.531573 -1.158811 -0.190096 6 1 0 3.654667 0.230510 -1.441898 7 1 0 2.122253 2.122499 -1.034173 8 1 0 1.250479 -2.318160 1.059611 9 1 0 3.203520 -1.988580 -0.391742 10 6 0 -0.634675 -0.529123 1.623332 11 1 0 -0.783657 -1.519610 2.044036 12 1 0 -1.193959 0.265810 2.104153 13 6 0 -0.065888 2.081551 0.452034 14 1 0 -0.818911 2.127807 1.225004 15 1 0 0.065476 2.982889 -0.138894 16 6 0 0.807085 1.028563 0.308328 17 16 0 -2.166604 -0.434096 -0.249405 18 8 0 -1.576150 -1.238874 -1.341662 19 8 0 -2.057428 1.061259 -0.375607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6263268 0.7694460 0.6746063 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 688.9030882184 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.67D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.004102 0.005099 -0.003685 Ang= 0.86 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198805244 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0067 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 -0.000016919 0.000543840 -0.000106012 2 6 0.000236297 -0.000044093 -0.000359436 3 6 -0.002284300 -0.000633745 0.000638552 4 6 0.000496333 -0.000377858 -0.000358227 5 6 -0.000293417 -0.000358556 0.000318374 6 1 0.000015494 0.000015191 0.000024497 7 1 0.000013699 -0.000006750 -0.000013578 8 1 0.000010441 -0.000008943 0.000021839 9 1 0.000008161 -0.000008818 -0.000000262 10 6 0.001896649 -0.000688536 0.000563053 11 1 -0.000039881 -0.000086094 0.000029878 12 1 -0.000681094 -0.000375321 -0.000844409 13 6 0.002137718 -0.000024290 0.001151844 14 1 0.000271490 0.000190132 -0.000543123 15 1 -0.000066964 0.000018976 0.000031565 16 6 -0.000485854 0.001326383 -0.000145955 17 16 0.001690065 0.001103354 0.000541813 18 8 -0.000351663 0.000691044 0.000950063 19 8 -0.002556254 -0.001275918 -0.001900476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002556254 RMS 0.000827629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003004715 RMS 0.000799305 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.01424 0.00898 0.01235 0.01338 0.01569 Eigenvalues --- 0.01793 0.01955 0.02004 0.02124 0.02191 Eigenvalues --- 0.02606 0.02718 0.02788 0.02832 0.03717 Eigenvalues --- 0.04955 0.08852 0.10728 0.11049 0.11401 Eigenvalues --- 0.11719 0.12439 0.12584 0.12902 0.13987 Eigenvalues --- 0.17489 0.18466 0.18692 0.19717 0.21777 Eigenvalues --- 0.24730 0.29401 0.30410 0.32520 0.35139 Eigenvalues --- 0.35355 0.35540 0.35725 0.35923 0.36297 Eigenvalues --- 0.36762 0.37253 0.37349 0.47205 0.54248 Eigenvalues --- 0.54568 0.55938 0.57891 0.74545 0.78157 Eigenvalues --- 0.81014 Eigenvectors required to have negative eigenvalues: R17 D20 D30 D29 D18 1 0.67301 0.35462 -0.33064 -0.26996 0.24758 R18 D17 D23 D13 R7 1 0.21573 -0.11940 -0.10698 0.09290 -0.09283 RFO step: Lambda0=2.941623830D-04 Lambda=-1.04228883D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02201060 RMS(Int)= 0.00025352 Iteration 2 RMS(Cart)= 0.00032258 RMS(Int)= 0.00010261 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00010261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57409 -0.00033 0.00000 0.00330 0.00330 2.57739 R2 2.70386 0.00019 0.00000 -0.00560 -0.00561 2.69825 R3 2.05207 0.00000 0.00000 -0.00006 -0.00006 2.05201 R4 2.05362 0.00000 0.00000 -0.00003 -0.00003 2.05359 R5 2.72755 0.00042 0.00000 -0.00616 -0.00616 2.72139 R6 2.71057 0.00063 0.00000 -0.00732 -0.00731 2.70326 R7 2.63686 -0.00089 0.00000 0.01132 0.01132 2.64817 R8 2.76431 0.00241 0.00000 -0.00816 -0.00815 2.75617 R9 2.58269 -0.00036 0.00000 0.00393 0.00392 2.58661 R10 2.05283 0.00001 0.00000 -0.00009 -0.00009 2.05274 R11 2.05337 0.00001 0.00000 0.00000 0.00000 2.05337 R12 2.05299 0.00010 0.00000 0.00062 0.00062 2.05360 R13 2.04920 -0.00031 0.00000 0.00057 0.00057 2.04977 R14 2.04114 -0.00048 0.00000 -0.00135 -0.00132 2.03982 R15 2.05178 -0.00001 0.00000 -0.00005 -0.00005 2.05173 R16 2.59899 -0.00015 0.00000 0.00855 0.00855 2.60754 R17 4.50858 0.00104 0.00000 -0.08804 -0.08805 4.42053 R18 4.32306 -0.00014 0.00000 -0.02388 -0.02389 4.29916 R19 2.79611 -0.00122 0.00000 -0.00141 -0.00141 2.79470 R20 2.84335 -0.00183 0.00000 0.00782 0.00782 2.85118 A1 2.09274 0.00010 0.00000 -0.00121 -0.00122 2.09152 A2 2.10397 -0.00006 0.00000 -0.00025 -0.00025 2.10372 A3 2.08637 -0.00004 0.00000 0.00144 0.00145 2.08782 A4 2.10632 -0.00024 0.00000 -0.00021 -0.00022 2.10610 A5 2.12027 0.00043 0.00000 -0.00224 -0.00224 2.11803 A6 2.05648 -0.00020 0.00000 0.00242 0.00242 2.05889 A7 2.09374 -0.00182 0.00000 0.00231 0.00224 2.09598 A8 2.05126 -0.00055 0.00000 0.00041 0.00038 2.05164 A9 2.12473 0.00236 0.00000 -0.00559 -0.00565 2.11908 A10 2.12200 0.00040 0.00000 -0.00098 -0.00097 2.12103 A11 2.06113 -0.00020 0.00000 0.00202 0.00201 2.06314 A12 2.10003 -0.00020 0.00000 -0.00105 -0.00105 2.09897 A13 2.11166 0.00013 0.00000 0.00004 0.00003 2.11169 A14 2.08024 -0.00006 0.00000 0.00087 0.00087 2.08111 A15 2.09123 -0.00006 0.00000 -0.00092 -0.00092 2.09031 A16 2.06914 -0.00016 0.00000 -0.00806 -0.00852 2.06062 A17 2.11917 0.00079 0.00000 -0.00690 -0.00736 2.11182 A18 2.01077 -0.00023 0.00000 -0.00680 -0.00732 2.00346 A19 2.02448 -0.00056 0.00000 -0.00200 -0.00223 2.02226 A20 2.15326 0.00113 0.00000 -0.00097 -0.00120 2.15205 A21 2.09661 -0.00052 0.00000 -0.00163 -0.00177 2.09484 A22 1.84128 0.00056 0.00000 -0.00461 -0.00458 1.83670 A23 1.73775 -0.00013 0.00000 0.00919 0.00922 1.74697 A24 2.06757 -0.00050 0.00000 0.00373 0.00374 2.07130 A25 2.09059 -0.00190 0.00000 0.00213 0.00210 2.09269 A26 2.12106 0.00241 0.00000 -0.00677 -0.00680 2.11426 A27 2.03720 -0.00024 0.00000 -0.00599 -0.00599 2.03121 A28 2.04483 -0.00300 0.00000 -0.00782 -0.00784 2.03699 A29 2.03079 -0.00236 0.00000 -0.01603 -0.01598 2.01480 D1 -3.12299 -0.00015 0.00000 0.00254 0.00255 -3.12044 D2 0.03543 -0.00001 0.00000 0.00496 0.00497 0.04040 D3 0.00331 -0.00006 0.00000 0.00075 0.00075 0.00406 D4 -3.12146 0.00008 0.00000 0.00317 0.00317 -3.11829 D5 -0.00668 0.00008 0.00000 -0.00114 -0.00113 -0.00781 D6 3.12380 0.00006 0.00000 -0.00253 -0.00254 3.12126 D7 -3.13313 -0.00001 0.00000 0.00065 0.00066 -3.13247 D8 -0.00266 -0.00003 0.00000 -0.00074 -0.00074 -0.00340 D9 -0.02918 -0.00016 0.00000 -0.00360 -0.00362 -0.03279 D10 -3.07662 -0.00034 0.00000 0.00748 0.00750 -3.06911 D11 3.12878 -0.00002 0.00000 -0.00122 -0.00124 3.12754 D12 0.08134 -0.00020 0.00000 0.00986 0.00988 0.09122 D13 3.00223 -0.00002 0.00000 -0.01342 -0.01346 2.98878 D14 -0.14670 0.00005 0.00000 -0.01477 -0.01480 -0.16150 D15 0.03311 -0.00022 0.00000 0.00543 0.00544 0.03856 D16 -3.11582 -0.00015 0.00000 0.00409 0.00410 -3.11172 D17 0.15379 0.00001 0.00000 0.01592 0.01581 0.16960 D18 2.84577 0.00097 0.00000 -0.04074 -0.04065 2.80513 D19 3.11547 -0.00011 0.00000 -0.00309 -0.00319 3.11228 D20 -0.47574 0.00085 0.00000 -0.05976 -0.05964 -0.53538 D21 -0.00489 0.00027 0.00000 -0.00158 -0.00157 -0.00646 D22 3.04083 0.00021 0.00000 -0.01235 -0.01232 3.02851 D23 -2.97075 0.00052 0.00000 0.01679 0.01675 -2.95400 D24 0.07497 0.00046 0.00000 0.00602 0.00600 0.08097 D25 -0.02834 0.00003 0.00000 -0.00420 -0.00421 -0.03255 D26 3.12444 0.00005 0.00000 -0.00281 -0.00281 3.12163 D27 3.12075 -0.00004 0.00000 -0.00284 -0.00285 3.11790 D28 -0.00965 -0.00002 0.00000 -0.00145 -0.00145 -0.01111 D29 -2.92562 0.00000 0.00000 0.03963 0.03964 -2.88598 D30 0.31309 -0.00001 0.00000 0.05046 0.05043 0.36353 D31 0.06778 0.00033 0.00000 0.00104 0.00107 0.06885 D32 -2.97670 0.00031 0.00000 0.01187 0.01187 -2.96483 D33 2.06222 0.00069 0.00000 0.00115 0.00117 2.06338 D34 -0.98226 0.00068 0.00000 0.01198 0.01196 -0.97029 D35 2.65404 0.00033 0.00000 0.01515 0.01508 2.66912 D36 0.47073 0.00075 0.00000 0.01460 0.01469 0.48541 D37 -1.50822 -0.00029 0.00000 -0.00366 -0.00376 -1.51198 D38 -2.02952 0.00062 0.00000 -0.00805 -0.00795 -2.03747 Item Value Threshold Converged? Maximum Force 0.003005 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.095949 0.001800 NO RMS Displacement 0.022032 0.001200 NO Predicted change in Energy= 9.794563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.775571 0.124391 -0.770084 2 6 0 1.927254 1.160293 -0.510327 3 6 0 0.510736 -0.326269 0.904077 4 6 0 1.406738 -1.386802 0.559411 5 6 0 2.504619 -1.168624 -0.228370 6 1 0 3.648386 0.270581 -1.399335 7 1 0 2.109745 2.145244 -0.931651 8 1 0 1.199959 -2.380162 0.947293 9 1 0 3.176537 -1.991359 -0.457121 10 6 0 -0.697238 -0.610679 1.555001 11 1 0 -0.852278 -1.619902 1.927012 12 1 0 -1.236209 0.160702 2.094484 13 6 0 -0.105397 2.036882 0.518759 14 1 0 -0.843510 2.062592 1.305962 15 1 0 0.026548 2.960087 -0.037197 16 6 0 0.780417 0.993351 0.344525 17 16 0 -2.161296 -0.431229 -0.257801 18 8 0 -1.557605 -1.200758 -1.367081 19 8 0 -2.052168 1.070964 -0.346773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363894 0.000000 3 C 2.852260 2.493377 0.000000 4 C 2.434126 2.811222 1.430505 0.000000 5 C 1.427851 2.415927 2.442861 1.368775 0.000000 6 H 1.085879 2.131717 3.937865 3.407139 2.179604 7 H 2.133840 1.086714 3.469165 3.897799 3.410609 8 H 3.421217 3.897234 2.166880 1.086265 2.133576 9 H 2.176034 3.390642 3.425184 2.128619 1.086598 10 C 4.243436 3.780195 1.401353 2.453625 3.707236 11 H 4.845428 4.625570 2.139554 2.651003 4.014733 12 H 4.929649 4.218023 2.169337 3.425840 4.599625 13 C 3.690354 2.441126 2.472362 3.742970 4.200673 14 H 4.600471 3.433683 2.775274 4.185603 4.899479 15 H 4.016892 2.660037 3.452618 4.599600 4.819091 16 C 2.445012 1.440096 1.458501 2.470544 2.824043 17 S 4.994377 4.394650 2.915601 3.783096 4.723915 18 O 4.570431 4.295675 3.193888 3.540242 4.218928 19 O 4.937840 3.983784 3.175746 4.338873 5.078788 6 7 8 9 10 6 H 0.000000 7 H 2.469920 0.000000 8 H 4.304404 4.983717 0.000000 9 H 2.495353 4.298222 2.455689 0.000000 10 C 5.328148 4.653784 2.664532 4.578323 0.000000 11 H 5.907155 5.578697 2.397816 4.696107 1.086720 12 H 6.006505 4.928621 3.702289 5.533026 1.084694 13 C 4.570534 2.649959 4.625784 5.286791 2.904076 14 H 5.541395 3.706138 4.903312 5.975262 2.688828 15 H 4.712385 2.409093 5.555571 5.883502 3.976096 16 C 3.433466 2.173153 3.452526 3.910566 2.494320 17 S 5.962217 5.033297 4.068000 5.564728 2.337075 18 O 5.410010 4.983451 3.788334 4.885200 3.102738 19 O 5.851907 4.337936 4.915405 6.060476 2.877587 11 12 13 14 15 11 H 0.000000 12 H 1.829207 0.000000 13 C 3.989120 2.698462 0.000000 14 H 3.734507 2.095988 1.079426 0.000000 15 H 5.060312 3.738339 1.085727 1.834823 0.000000 16 C 3.463965 2.796863 1.379848 2.169049 2.140580 17 S 2.810672 2.596038 3.304745 3.225067 4.041826 18 O 3.394733 3.733537 4.018409 4.278380 4.646586 19 O 3.721639 2.730220 2.339244 2.275019 2.825896 16 17 18 19 16 C 0.000000 17 S 3.323538 0.000000 18 O 3.634564 1.478891 0.000000 19 O 2.916755 1.508777 2.538965 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 2.796541 0.128497 -0.760832 2 6 0 1.942589 1.168251 -0.537482 3 6 0 0.526529 -0.279253 0.917314 4 6 0 1.428637 -1.346095 0.610076 5 6 0 2.528927 -1.147966 -0.179641 6 1 0 3.671403 0.258668 -1.390758 7 1 0 2.122576 2.140212 -0.988972 8 1 0 1.224545 -2.327625 1.028306 9 1 0 3.205418 -1.974478 -0.379472 10 6 0 -0.682973 -0.548402 1.571878 11 1 0 -0.835191 -1.546055 1.974962 12 1 0 -1.227629 0.237201 2.084459 13 6 0 -0.098282 2.067740 0.454919 14 1 0 -0.839875 2.114979 1.237842 15 1 0 0.032008 2.973504 -0.129393 16 6 0 0.792833 1.023232 0.317447 17 16 0 -2.140001 -0.432925 -0.251760 18 8 0 -1.528187 -1.234388 -1.333638 19 8 0 -2.037070 1.066184 -0.387725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6506399 0.7833916 0.6817710 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 692.5518617615 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.66D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.003910 0.004895 -0.001604 Ang= -0.74 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198704216 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0067 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 0.000112047 0.000235480 -0.000105562 2 6 0.000226596 0.000174173 -0.000200573 3 6 -0.000194492 0.000022494 0.000092665 4 6 0.000034050 -0.000350524 0.000038830 5 6 0.000111883 -0.000246617 -0.000011833 6 1 0.000019481 -0.000012240 0.000012131 7 1 -0.000016204 0.000003314 -0.000029648 8 1 -0.000003699 -0.000012879 0.000010938 9 1 0.000029801 0.000009358 -0.000018246 10 6 -0.000287537 -0.001002226 0.000303718 11 1 0.000127060 -0.000057529 0.000294647 12 1 -0.000376228 -0.000165490 -0.000235322 13 6 0.001431105 -0.000281489 0.000353579 14 1 -0.000070566 0.000066260 -0.000164588 15 1 -0.000268916 -0.000055036 -0.000205976 16 6 -0.000992571 0.000755247 -0.000078767 17 16 0.000925156 -0.000345683 0.001566590 18 8 0.000271064 -0.000843745 -0.000921495 19 8 -0.001078031 0.002107131 -0.000701089 ------------------------------------------------------------------- Cartesian Forces: Max 0.002107131 RMS 0.000547507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002309850 RMS 0.000577082 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01232 0.00811 0.01238 0.01337 0.01517 Eigenvalues --- 0.01791 0.01945 0.02004 0.02123 0.02191 Eigenvalues --- 0.02612 0.02711 0.02829 0.02838 0.03708 Eigenvalues --- 0.04960 0.08849 0.10730 0.11049 0.11398 Eigenvalues --- 0.11717 0.12439 0.12584 0.12899 0.13961 Eigenvalues --- 0.17485 0.18463 0.18696 0.19717 0.21776 Eigenvalues --- 0.24726 0.29405 0.30439 0.32523 0.35145 Eigenvalues --- 0.35359 0.35541 0.35732 0.35949 0.36297 Eigenvalues --- 0.36767 0.37254 0.37349 0.47201 0.54250 Eigenvalues --- 0.54566 0.55953 0.57879 0.74519 0.78131 Eigenvalues --- 0.80988 Eigenvectors required to have negative eigenvalues: R17 D20 D30 D29 D18 1 0.65665 0.37030 -0.31837 -0.27513 0.24986 R18 D17 D23 D13 R7 1 0.21548 -0.13248 -0.12567 0.10433 -0.10203 RFO step: Lambda0=2.309776904D-07 Lambda=-7.75770030D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00778705 RMS(Int)= 0.00005185 Iteration 2 RMS(Cart)= 0.00009100 RMS(Int)= 0.00000700 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57739 0.00000 0.00000 -0.00018 -0.00018 2.57721 R2 2.69825 0.00013 0.00000 0.00086 0.00086 2.69911 R3 2.05201 0.00001 0.00000 0.00001 0.00001 2.05202 R4 2.05359 0.00001 0.00000 0.00000 0.00000 2.05359 R5 2.72139 0.00045 0.00000 0.00182 0.00182 2.72321 R6 2.70326 0.00048 0.00000 0.00143 0.00143 2.70469 R7 2.64817 0.00088 0.00000 0.00138 0.00138 2.64956 R8 2.75617 0.00179 0.00000 0.00209 0.00209 2.75826 R9 2.58661 0.00015 0.00000 0.00032 0.00032 2.58693 R10 2.05274 0.00002 0.00000 0.00004 0.00004 2.05278 R11 2.05337 0.00002 0.00000 0.00003 0.00003 2.05340 R12 2.05360 0.00014 0.00000 0.00050 0.00050 2.05411 R13 2.04977 -0.00005 0.00000 0.00011 0.00011 2.04989 R14 2.03982 -0.00010 0.00000 0.00018 0.00019 2.04001 R15 2.05173 0.00003 0.00000 -0.00002 -0.00002 2.05170 R16 2.60754 -0.00030 0.00000 -0.00205 -0.00205 2.60549 R17 4.42053 -0.00025 0.00000 0.01423 0.01422 4.43475 R18 4.29916 -0.00020 0.00000 0.00503 0.00502 4.30419 R19 2.79470 0.00124 0.00000 0.00206 0.00206 2.79676 R20 2.85118 0.00113 0.00000 0.00249 0.00249 2.85367 A1 2.09152 0.00008 0.00000 -0.00010 -0.00010 2.09142 A2 2.10372 -0.00002 0.00000 0.00028 0.00028 2.10400 A3 2.08782 -0.00006 0.00000 -0.00018 -0.00018 2.08764 A4 2.10610 -0.00016 0.00000 0.00003 0.00003 2.10614 A5 2.11803 0.00031 0.00000 0.00062 0.00062 2.11866 A6 2.05889 -0.00016 0.00000 -0.00068 -0.00068 2.05821 A7 2.09598 -0.00145 0.00000 -0.00288 -0.00289 2.09309 A8 2.05164 -0.00037 0.00000 -0.00071 -0.00071 2.05093 A9 2.11908 0.00182 0.00000 0.00288 0.00288 2.12195 A10 2.12103 0.00029 0.00000 0.00068 0.00068 2.12171 A11 2.06314 -0.00015 0.00000 -0.00047 -0.00047 2.06267 A12 2.09897 -0.00014 0.00000 -0.00021 -0.00021 2.09876 A13 2.11169 0.00005 0.00000 -0.00003 -0.00003 2.11166 A14 2.08111 -0.00006 0.00000 -0.00026 -0.00026 2.08086 A15 2.09031 0.00001 0.00000 0.00028 0.00028 2.09060 A16 2.06062 -0.00022 0.00000 -0.00185 -0.00186 2.05876 A17 2.11182 0.00049 0.00000 0.00173 0.00173 2.11355 A18 2.00346 -0.00019 0.00000 -0.00254 -0.00255 2.00091 A19 2.02226 -0.00050 0.00000 -0.00046 -0.00047 2.02179 A20 2.15205 0.00054 0.00000 0.00052 0.00051 2.15256 A21 2.09484 0.00001 0.00000 0.00132 0.00131 2.09615 A22 1.83670 0.00002 0.00000 -0.00675 -0.00674 1.82996 A23 1.74697 -0.00021 0.00000 0.00245 0.00245 1.74942 A24 2.07130 -0.00035 0.00000 -0.00053 -0.00053 2.07077 A25 2.09269 -0.00134 0.00000 -0.00229 -0.00230 2.09039 A26 2.11426 0.00171 0.00000 0.00334 0.00333 2.11760 A27 2.03121 0.00067 0.00000 0.00104 0.00104 2.03225 A28 2.03699 -0.00231 0.00000 -0.01088 -0.01086 2.02613 A29 2.01480 -0.00163 0.00000 -0.00191 -0.00192 2.01288 D1 -3.12044 -0.00011 0.00000 0.00003 0.00004 -3.12041 D2 0.04040 -0.00003 0.00000 0.00165 0.00165 0.04204 D3 0.00406 -0.00004 0.00000 0.00020 0.00020 0.00426 D4 -3.11829 0.00003 0.00000 0.00182 0.00182 -3.11647 D5 -0.00781 0.00004 0.00000 -0.00015 -0.00015 -0.00796 D6 3.12126 0.00005 0.00000 -0.00025 -0.00025 3.12101 D7 -3.13247 -0.00002 0.00000 -0.00032 -0.00032 -3.13279 D8 -0.00340 -0.00001 0.00000 -0.00043 -0.00043 -0.00382 D9 -0.03279 -0.00005 0.00000 -0.00218 -0.00218 -0.03497 D10 -3.06911 -0.00029 0.00000 -0.00793 -0.00792 -3.07704 D11 3.12754 0.00001 0.00000 -0.00061 -0.00062 3.12692 D12 0.09122 -0.00022 0.00000 -0.00637 -0.00636 0.08486 D13 2.98878 0.00004 0.00000 -0.00356 -0.00355 2.98522 D14 -0.16150 0.00009 0.00000 -0.00406 -0.00405 -0.16555 D15 0.03856 -0.00015 0.00000 0.00018 0.00018 0.03874 D16 -3.11172 -0.00010 0.00000 -0.00032 -0.00032 -3.11204 D17 0.16960 0.00026 0.00000 0.00411 0.00411 0.17371 D18 2.80513 0.00037 0.00000 -0.00248 -0.00248 2.80265 D19 3.11228 0.00020 0.00000 -0.00021 -0.00021 3.11207 D20 -0.53538 0.00031 0.00000 -0.00680 -0.00680 -0.54218 D21 -0.00646 0.00015 0.00000 0.00124 0.00124 -0.00522 D22 3.02851 0.00019 0.00000 0.00671 0.00672 3.03523 D23 -2.95400 0.00034 0.00000 0.00571 0.00572 -2.94829 D24 0.08097 0.00038 0.00000 0.01118 0.01119 0.09216 D25 -0.03255 0.00005 0.00000 -0.00078 -0.00077 -0.03333 D26 3.12163 0.00004 0.00000 -0.00067 -0.00067 3.12096 D27 3.11790 0.00000 0.00000 -0.00026 -0.00026 3.11764 D28 -0.01111 -0.00001 0.00000 -0.00016 -0.00016 -0.01126 D29 -2.88598 0.00011 0.00000 0.00207 0.00207 -2.88391 D30 0.36353 0.00000 0.00000 -0.00358 -0.00358 0.35994 D31 0.06885 0.00034 0.00000 0.01111 0.01111 0.07996 D32 -2.96483 0.00023 0.00000 0.00546 0.00546 -2.95937 D33 2.06338 0.00021 0.00000 0.00508 0.00508 2.06847 D34 -0.97029 0.00010 0.00000 -0.00057 -0.00057 -0.97086 D35 2.66912 -0.00029 0.00000 -0.01664 -0.01664 2.65248 D36 0.48541 -0.00020 0.00000 -0.01647 -0.01646 0.46895 D37 -1.51198 -0.00048 0.00000 0.00802 0.00799 -1.50399 D38 -2.03747 0.00000 0.00000 0.01053 0.01057 -2.02690 Item Value Threshold Converged? Maximum Force 0.002310 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.032227 0.001800 NO RMS Displacement 0.007831 0.001200 NO Predicted change in Energy=-3.875068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.775443 0.123224 -0.770648 2 6 0 1.924655 1.157879 -0.514530 3 6 0 0.510298 -0.327384 0.905835 4 6 0 1.409215 -1.387183 0.563374 5 6 0 2.507042 -1.169087 -0.224798 6 1 0 3.648376 0.269231 -1.399784 7 1 0 2.105004 2.141940 -0.938846 8 1 0 1.204494 -2.379909 0.954018 9 1 0 3.180954 -1.990928 -0.450965 10 6 0 -0.698761 -0.617640 1.553735 11 1 0 -0.847309 -1.627722 1.926840 12 1 0 -1.242313 0.149107 2.095343 13 6 0 -0.102490 2.038653 0.517774 14 1 0 -0.838867 2.068445 1.306593 15 1 0 0.025864 2.958363 -0.044752 16 6 0 0.777942 0.992203 0.342355 17 16 0 -2.159282 -0.425638 -0.257789 18 8 0 -1.553462 -1.183704 -1.375222 19 8 0 -2.065993 1.079452 -0.337753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363799 0.000000 3 C 2.853862 2.494765 0.000000 4 C 2.434651 2.811565 1.431260 0.000000 5 C 1.428307 2.416173 2.444132 1.368944 0.000000 6 H 1.085883 2.131803 3.939463 3.407571 2.179907 7 H 2.133774 1.086713 3.470374 3.898140 3.410924 8 H 3.421700 3.897590 2.167276 1.086286 2.133618 9 H 2.176299 3.390768 3.426469 2.128956 1.086614 10 C 4.245201 3.783186 1.402086 2.452870 3.707350 11 H 4.844232 4.626407 2.139258 2.647413 4.011429 12 H 4.935275 4.225960 2.171086 3.426034 4.601994 13 C 3.689363 2.439412 2.474719 3.744821 4.201270 14 H 4.600223 3.432590 2.778642 4.188987 4.901212 15 H 4.015609 2.658541 3.454624 4.600787 4.819181 16 C 2.446203 1.441059 1.459608 2.471605 2.825354 17 S 4.991572 4.387708 2.913817 3.785901 4.725292 18 O 4.562126 4.280315 3.193056 3.546408 4.220353 19 O 4.953915 3.995331 3.187942 4.355845 5.097189 6 7 8 9 10 6 H 0.000000 7 H 2.470121 0.000000 8 H 4.304752 4.984071 0.000000 9 H 2.495408 4.298406 2.455947 0.000000 10 C 5.329861 4.657181 2.662261 4.577874 0.000000 11 H 5.905594 5.580202 2.392084 4.691778 1.086986 12 H 6.012419 4.937835 3.699379 5.534322 1.084753 13 C 4.569122 2.646779 4.628412 5.287436 2.912841 14 H 5.540487 3.703211 4.907900 5.977163 2.701067 15 H 4.710640 2.405986 5.557324 5.883458 3.983471 16 C 3.434695 2.173583 3.453580 3.911891 2.497937 17 S 5.959521 5.023986 4.074634 5.568265 2.334868 18 O 5.400995 4.963337 3.802971 4.890865 3.103181 19 O 5.868422 4.345964 4.932741 6.080337 2.885684 11 12 13 14 15 11 H 0.000000 12 H 1.827988 0.000000 13 C 3.997815 2.712619 0.000000 14 H 3.747856 2.113943 1.079525 0.000000 15 H 5.067719 3.752359 1.085715 1.834624 0.000000 16 C 3.466416 2.804498 1.378764 2.168438 2.140387 17 S 2.817602 2.590057 3.302214 3.226645 4.033821 18 O 3.405791 3.730686 4.009032 4.275424 4.628298 19 O 3.733947 2.732022 2.346771 2.277678 2.827016 16 17 18 19 16 C 0.000000 17 S 3.316283 0.000000 18 O 3.622166 1.479979 0.000000 19 O 2.925427 1.510097 2.541831 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 2.796154 0.142613 -0.760720 2 6 0 1.934914 1.175651 -0.534788 3 6 0 0.527869 -0.285603 0.917387 4 6 0 1.437841 -1.345549 0.605986 5 6 0 2.537086 -1.137681 -0.182974 6 1 0 3.670473 0.280436 -1.389777 7 1 0 2.108196 2.150119 -0.983487 8 1 0 1.240415 -2.329765 1.021147 9 1 0 3.219399 -1.958838 -0.385165 10 6 0 -0.681333 -0.570221 1.567515 11 1 0 -0.822356 -1.571722 1.965821 12 1 0 -1.234175 0.205147 2.086994 13 6 0 -0.104625 2.063985 0.466148 14 1 0 -0.844687 2.107245 1.250884 15 1 0 0.017852 2.970105 -0.119278 16 6 0 0.786011 1.021498 0.321313 17 16 0 -2.135593 -0.438140 -0.254378 18 8 0 -1.518046 -1.219028 -1.349452 19 8 0 -2.055594 1.065196 -0.372585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6505591 0.7822965 0.6816985 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 692.2848259290 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.69D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003813 -0.000020 -0.001918 Ang= -0.49 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198742721 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0067 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 -0.000031838 0.000001651 -0.000002101 2 6 -0.000027679 -0.000049582 0.000001489 3 6 -0.000110665 -0.000117681 -0.000364777 4 6 0.000038323 0.000092002 0.000033775 5 6 -0.000010009 0.000031509 0.000027643 6 1 -0.000007982 -0.000003061 -0.000009383 7 1 -0.000005393 -0.000001659 -0.000000504 8 1 -0.000014361 -0.000003355 -0.000013596 9 1 0.000000796 0.000001092 0.000002142 10 6 0.000296390 -0.000074474 0.000440067 11 1 -0.000094141 -0.000012802 -0.000111265 12 1 -0.000215112 0.000139111 -0.000303293 13 6 0.000176318 0.000003425 0.000377367 14 1 -0.000096761 -0.000065525 -0.000097924 15 1 0.000012660 0.000000111 -0.000002446 16 6 0.000026580 -0.000017754 -0.000095482 17 16 0.000176504 -0.000191901 0.000433863 18 8 0.000047972 0.000030381 -0.000034998 19 8 -0.000161602 0.000238512 -0.000280578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440067 RMS 0.000149412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000650637 RMS 0.000157282 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01224 0.00798 0.01228 0.01339 0.01522 Eigenvalues --- 0.01794 0.01949 0.02007 0.02127 0.02191 Eigenvalues --- 0.02618 0.02739 0.02804 0.02832 0.03708 Eigenvalues --- 0.05009 0.08830 0.10747 0.11059 0.11408 Eigenvalues --- 0.11717 0.12439 0.12584 0.12837 0.13831 Eigenvalues --- 0.17475 0.18470 0.18697 0.19720 0.21915 Eigenvalues --- 0.24599 0.29396 0.30458 0.32528 0.35140 Eigenvalues --- 0.35358 0.35540 0.35733 0.35943 0.36289 Eigenvalues --- 0.36746 0.37254 0.37347 0.47212 0.54222 Eigenvalues --- 0.54497 0.55975 0.57375 0.74298 0.78105 Eigenvalues --- 0.81123 Eigenvectors required to have negative eigenvalues: R17 D20 D30 D29 D18 1 0.67214 0.35372 -0.31773 -0.26817 0.23905 R18 D17 D23 R7 D13 1 0.22256 -0.12650 -0.11898 -0.10322 0.10048 RFO step: Lambda0=1.369697229D-07 Lambda=-7.85408530D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00370060 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57721 -0.00002 0.00000 0.00030 0.00030 2.57751 R2 2.69911 0.00000 0.00000 -0.00063 -0.00063 2.69848 R3 2.05202 0.00000 0.00000 -0.00001 -0.00001 2.05201 R4 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R5 2.72321 -0.00006 0.00000 -0.00082 -0.00082 2.72239 R6 2.70469 -0.00009 0.00000 -0.00130 -0.00130 2.70339 R7 2.64956 0.00001 0.00000 0.00141 0.00141 2.65097 R8 2.75826 -0.00014 0.00000 -0.00110 -0.00110 2.75716 R9 2.58693 -0.00002 0.00000 0.00045 0.00045 2.58738 R10 2.05278 0.00000 0.00000 -0.00001 -0.00001 2.05277 R11 2.05340 0.00000 0.00000 -0.00001 -0.00001 2.05340 R12 2.05411 -0.00001 0.00000 -0.00004 -0.00004 2.05406 R13 2.04989 0.00005 0.00000 0.00014 0.00014 2.05002 R14 2.04001 0.00001 0.00000 -0.00007 -0.00007 2.03994 R15 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 R16 2.60549 -0.00004 0.00000 0.00063 0.00063 2.60612 R17 4.43475 -0.00007 0.00000 -0.00223 -0.00223 4.43252 R18 4.30419 -0.00007 0.00000 -0.00056 -0.00056 4.30363 R19 2.79676 0.00003 0.00000 0.00039 0.00039 2.79715 R20 2.85367 0.00017 0.00000 0.00148 0.00148 2.85515 A1 2.09142 0.00000 0.00000 -0.00006 -0.00006 2.09137 A2 2.10400 0.00000 0.00000 -0.00002 -0.00002 2.10398 A3 2.08764 0.00000 0.00000 0.00007 0.00007 2.08771 A4 2.10614 0.00002 0.00000 0.00012 0.00012 2.10626 A5 2.11866 -0.00003 0.00000 -0.00043 -0.00043 2.11822 A6 2.05821 0.00001 0.00000 0.00032 0.00032 2.05853 A7 2.09309 0.00018 0.00000 0.00111 0.00111 2.09420 A8 2.05093 0.00004 0.00000 0.00037 0.00037 2.05130 A9 2.12195 -0.00022 0.00000 -0.00163 -0.00163 2.12033 A10 2.12171 -0.00004 0.00000 -0.00035 -0.00035 2.12136 A11 2.06267 0.00001 0.00000 0.00039 0.00039 2.06306 A12 2.09876 0.00002 0.00000 -0.00003 -0.00003 2.09874 A13 2.11166 0.00000 0.00000 0.00007 0.00007 2.11173 A14 2.08086 0.00000 0.00000 0.00003 0.00003 2.08089 A15 2.09060 0.00000 0.00000 -0.00010 -0.00010 2.09049 A16 2.05876 0.00013 0.00000 0.00050 0.00050 2.05927 A17 2.11355 0.00002 0.00000 -0.00059 -0.00059 2.11295 A18 2.00091 0.00005 0.00000 0.00018 0.00018 2.00109 A19 2.02179 -0.00009 0.00000 0.00000 0.00000 2.02179 A20 2.15256 0.00017 0.00000 0.00021 0.00021 2.15277 A21 2.09615 -0.00004 0.00000 0.00005 0.00005 2.09620 A22 1.82996 0.00042 0.00000 -0.00123 -0.00123 1.82873 A23 1.74942 -0.00057 0.00000 -0.00089 -0.00089 1.74853 A24 2.07077 0.00003 0.00000 0.00041 0.00041 2.07119 A25 2.09039 0.00019 0.00000 0.00079 0.00079 2.09118 A26 2.11760 -0.00022 0.00000 -0.00110 -0.00110 2.11650 A27 2.03225 -0.00015 0.00000 -0.00082 -0.00082 2.03142 A28 2.02613 -0.00065 0.00000 -0.00326 -0.00326 2.02287 A29 2.01288 -0.00052 0.00000 -0.00291 -0.00291 2.00998 D1 -3.12041 -0.00003 0.00000 0.00006 0.00006 -3.12035 D2 0.04204 0.00000 0.00000 -0.00012 -0.00012 0.04193 D3 0.00426 -0.00002 0.00000 0.00002 0.00002 0.00428 D4 -3.11647 0.00002 0.00000 -0.00016 -0.00016 -3.11663 D5 -0.00796 0.00005 0.00000 0.00070 0.00070 -0.00726 D6 3.12101 0.00001 0.00000 0.00041 0.00041 3.12142 D7 -3.13279 0.00003 0.00000 0.00074 0.00074 -3.13205 D8 -0.00382 -0.00001 0.00000 0.00045 0.00045 -0.00338 D9 -0.03497 -0.00008 0.00000 -0.00103 -0.00102 -0.03600 D10 -3.07704 -0.00003 0.00000 -0.00209 -0.00209 -3.07913 D11 3.12692 -0.00005 0.00000 -0.00120 -0.00119 3.12573 D12 0.08486 0.00000 0.00000 -0.00226 -0.00226 0.08260 D13 2.98522 -0.00011 0.00000 -0.00203 -0.00203 2.98320 D14 -0.16555 -0.00006 0.00000 -0.00127 -0.00127 -0.16682 D15 0.03874 -0.00006 0.00000 -0.00101 -0.00101 0.03773 D16 -3.11204 -0.00001 0.00000 -0.00025 -0.00025 -3.11229 D17 0.17371 -0.00011 0.00000 -0.00020 -0.00020 0.17351 D18 2.80265 0.00034 0.00000 0.00006 0.00006 2.80270 D19 3.11207 -0.00012 0.00000 -0.00101 -0.00101 3.11106 D20 -0.54218 0.00033 0.00000 -0.00076 -0.00076 -0.54294 D21 -0.00522 0.00011 0.00000 0.00155 0.00155 -0.00367 D22 3.03523 0.00008 0.00000 0.00274 0.00274 3.03797 D23 -2.94829 0.00011 0.00000 0.00225 0.00225 -2.94603 D24 0.09216 0.00008 0.00000 0.00345 0.00345 0.09561 D25 -0.03333 -0.00002 0.00000 -0.00011 -0.00011 -0.03344 D26 3.12096 0.00002 0.00000 0.00018 0.00018 3.12114 D27 3.11764 -0.00007 0.00000 -0.00089 -0.00089 3.11675 D28 -0.01126 -0.00003 0.00000 -0.00059 -0.00059 -0.01186 D29 -2.88391 -0.00009 0.00000 0.00032 0.00032 -2.88359 D30 0.35994 -0.00006 0.00000 -0.00087 -0.00087 0.35908 D31 0.07996 0.00017 0.00000 0.00215 0.00215 0.08211 D32 -2.95937 0.00020 0.00000 0.00096 0.00096 -2.95841 D33 2.06847 0.00027 0.00000 0.00002 0.00002 2.06848 D34 -0.97086 0.00030 0.00000 -0.00117 -0.00117 -0.97203 D35 2.65248 0.00008 0.00000 -0.00026 -0.00026 2.65222 D36 0.46895 0.00021 0.00000 0.00058 0.00058 0.46953 D37 -1.50399 -0.00004 0.00000 0.00288 0.00288 -1.50111 D38 -2.02690 0.00010 0.00000 0.00348 0.00348 -2.02342 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.021518 0.001800 NO RMS Displacement 0.003701 0.001200 NO Predicted change in Energy=-3.858576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.774400 0.122583 -0.771791 2 6 0 1.923490 1.157388 -0.515839 3 6 0 0.509986 -0.327545 0.904724 4 6 0 1.408603 -1.387060 0.563473 5 6 0 2.506547 -1.169072 -0.224984 6 1 0 3.646898 0.268318 -1.401583 7 1 0 2.103274 2.141214 -0.940921 8 1 0 1.203891 -2.379739 0.954225 9 1 0 3.180621 -1.990919 -0.450629 10 6 0 -0.701204 -0.616208 1.550966 11 1 0 -0.852331 -1.625918 1.923975 12 1 0 -1.244228 0.151852 2.091385 13 6 0 -0.102559 2.038037 0.519812 14 1 0 -0.837905 2.066911 1.309576 15 1 0 0.024076 2.957979 -0.042726 16 6 0 0.777743 0.991517 0.341571 17 16 0 -2.153283 -0.426868 -0.254446 18 8 0 -1.542076 -1.182451 -1.370902 19 8 0 -2.065133 1.079282 -0.335102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363958 0.000000 3 C 2.853225 2.494198 0.000000 4 C 2.434616 2.811448 1.430572 0.000000 5 C 1.427976 2.415981 2.443494 1.369184 0.000000 6 H 1.085877 2.131929 3.938823 3.407593 2.179650 7 H 2.133984 1.086706 3.469834 3.898011 3.410746 8 H 3.421585 3.897458 2.166900 1.086281 2.133814 9 H 2.176017 3.390644 3.425797 2.129107 1.086611 10 C 4.245095 3.782373 1.402831 2.453699 3.708008 11 H 4.845368 4.626518 2.140222 2.649498 4.013576 12 H 4.934370 4.224116 2.171463 3.426409 4.602035 13 C 3.689729 2.439875 2.473732 3.743903 4.200917 14 H 4.600136 3.432882 2.777434 4.187289 4.900186 15 H 4.016876 2.659650 3.453757 4.600408 4.819588 16 C 2.445661 1.440625 1.459027 2.470800 2.824516 17 S 4.985138 4.381584 2.906294 3.778623 4.718660 18 O 4.549067 4.268036 3.181241 3.534144 4.207690 19 O 4.952479 3.993480 3.185525 4.353977 5.095830 6 7 8 9 10 6 H 0.000000 7 H 2.470369 0.000000 8 H 4.304686 4.983923 0.000000 9 H 2.495171 4.298324 2.456066 0.000000 10 C 5.329721 4.655961 2.663743 4.578731 0.000000 11 H 5.906820 5.579831 2.395143 4.694323 1.086964 12 H 6.011448 4.935404 3.700726 5.534672 1.084825 13 C 4.569693 2.647657 4.627340 5.287109 2.909754 14 H 5.540648 3.704159 4.905905 5.976024 2.697422 15 H 4.712283 2.407681 5.556717 5.884026 3.980037 16 C 3.434189 2.173390 3.452870 3.911052 2.496938 17 S 5.953260 5.018423 4.067580 5.561949 2.324628 18 O 5.388053 4.951789 3.792103 4.878974 3.092735 19 O 5.867056 4.344000 4.930893 6.079261 2.879625 11 12 13 14 15 11 H 0.000000 12 H 1.828135 0.000000 13 C 3.994797 2.707572 0.000000 14 H 3.743619 2.108026 1.079489 0.000000 15 H 5.064396 3.746648 1.085715 1.834594 0.000000 16 C 3.465848 2.802722 1.379097 2.168831 2.140718 17 S 2.806371 2.581516 3.298591 3.224177 4.030249 18 O 3.395383 3.722434 4.002319 4.270735 4.621693 19 O 3.727254 2.724308 2.345589 2.277382 2.824851 16 17 18 19 16 C 0.000000 17 S 3.310282 0.000000 18 O 3.611130 1.480187 0.000000 19 O 2.923617 1.510881 2.542028 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 2.794796 0.144523 -0.757420 2 6 0 1.932101 1.176952 -0.533304 3 6 0 0.524451 -0.285171 0.916434 4 6 0 1.435631 -1.344010 0.607971 5 6 0 2.536300 -1.135302 -0.179197 6 1 0 3.669751 0.282810 -1.385480 7 1 0 2.104814 2.151304 -0.982458 8 1 0 1.238295 -2.328343 1.022884 9 1 0 3.219875 -1.955854 -0.379561 10 6 0 -0.687862 -0.569313 1.562571 11 1 0 -0.831337 -1.570588 1.960509 12 1 0 -1.241843 0.206865 2.079773 13 6 0 -0.109029 2.063481 0.467119 14 1 0 -0.849575 2.105219 1.251431 15 1 0 0.012034 2.969912 -0.118121 16 6 0 0.782684 1.021630 0.321165 17 16 0 -2.130366 -0.440962 -0.255836 18 8 0 -1.504710 -1.218764 -1.348783 19 8 0 -2.056612 1.063431 -0.374671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6528991 0.7846148 0.6832882 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 692.8127740606 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.68D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000074 0.000839 -0.000595 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151356049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198745981 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0067 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 0.000002165 -0.000002178 -0.000018768 2 6 -0.000004437 0.000009810 -0.000026244 3 6 -0.000055888 -0.000004817 -0.000055678 4 6 -0.000001340 -0.000027695 0.000007068 5 6 0.000024706 0.000002199 -0.000004289 6 1 -0.000002938 -0.000000992 -0.000004781 7 1 0.000008052 0.000004549 0.000010491 8 1 -0.000005642 -0.000003440 -0.000006903 9 1 0.000001140 0.000000141 -0.000000253 10 6 0.000011021 -0.000099383 0.000146676 11 1 0.000050122 -0.000008787 0.000022827 12 1 -0.000029309 0.000015755 -0.000076067 13 6 -0.000100456 -0.000036426 -0.000055770 14 1 -0.000011918 -0.000009202 -0.000019543 15 1 0.000039205 0.000013867 0.000027289 16 6 -0.000002840 0.000040667 0.000094359 17 16 0.000129518 -0.000077585 0.000142456 18 8 -0.000066743 -0.000009787 -0.000059956 19 8 0.000015582 0.000193303 -0.000122915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193303 RMS 0.000056635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218709 RMS 0.000055928 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01292 0.00827 0.01124 0.01373 0.01729 Eigenvalues --- 0.01880 0.01963 0.02007 0.02116 0.02190 Eigenvalues --- 0.02526 0.02676 0.02831 0.03007 0.03840 Eigenvalues --- 0.05281 0.08709 0.10779 0.11054 0.11378 Eigenvalues --- 0.11718 0.12438 0.12539 0.12665 0.13756 Eigenvalues --- 0.17424 0.18497 0.18709 0.19730 0.22435 Eigenvalues --- 0.24548 0.29473 0.30475 0.32542 0.35136 Eigenvalues --- 0.35363 0.35541 0.35741 0.36037 0.36288 Eigenvalues --- 0.36781 0.37254 0.37346 0.47254 0.54187 Eigenvalues --- 0.54434 0.56013 0.56965 0.74113 0.78130 Eigenvalues --- 0.81896 Eigenvectors required to have negative eigenvalues: R17 D20 D30 D29 R18 1 -0.69557 -0.32510 0.31969 0.27027 -0.22305 D18 D23 D17 D13 R7 1 -0.21786 0.12742 0.12682 -0.10640 0.10034 RFO step: Lambda0=6.980907345D-11 Lambda=-1.64460049D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131199 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57751 0.00000 0.00000 -0.00005 -0.00005 2.57745 R2 2.69848 -0.00001 0.00000 0.00014 0.00014 2.69862 R3 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R4 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R5 2.72239 0.00003 0.00000 0.00013 0.00013 2.72252 R6 2.70339 0.00004 0.00000 0.00032 0.00032 2.70370 R7 2.65097 0.00003 0.00000 -0.00039 -0.00039 2.65058 R8 2.75716 0.00014 0.00000 0.00020 0.00020 2.75736 R9 2.58738 0.00002 0.00000 -0.00009 -0.00009 2.58729 R10 2.05277 0.00000 0.00000 0.00001 0.00001 2.05278 R11 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R12 2.05406 0.00001 0.00000 -0.00001 -0.00001 2.05405 R13 2.05002 -0.00001 0.00000 -0.00006 -0.00006 2.04996 R14 2.03994 -0.00003 0.00000 -0.00004 -0.00004 2.03990 R15 2.05170 0.00000 0.00000 0.00000 0.00000 2.05170 R16 2.60612 0.00004 0.00000 -0.00014 -0.00014 2.60598 R17 4.43252 -0.00005 0.00000 -0.00206 -0.00206 4.43046 R18 4.30363 -0.00003 0.00000 -0.00032 -0.00032 4.30331 R19 2.79715 0.00002 0.00000 -0.00010 -0.00010 2.79705 R20 2.85515 0.00009 0.00000 -0.00007 -0.00007 2.85508 A1 2.09137 0.00000 0.00000 0.00002 0.00002 2.09138 A2 2.10398 0.00000 0.00000 0.00000 0.00000 2.10399 A3 2.08771 0.00000 0.00000 -0.00002 -0.00002 2.08769 A4 2.10626 -0.00002 0.00000 -0.00001 -0.00001 2.10625 A5 2.11822 0.00004 0.00000 0.00007 0.00007 2.11829 A6 2.05853 -0.00002 0.00000 -0.00006 -0.00006 2.05847 A7 2.09420 -0.00014 0.00000 -0.00007 -0.00007 2.09413 A8 2.05130 -0.00003 0.00000 -0.00006 -0.00006 2.05124 A9 2.12033 0.00018 0.00000 0.00028 0.00028 2.12060 A10 2.12136 0.00003 0.00000 0.00003 0.00003 2.12138 A11 2.06306 -0.00001 0.00000 -0.00005 -0.00005 2.06301 A12 2.09874 -0.00001 0.00000 0.00002 0.00002 2.09876 A13 2.11173 0.00000 0.00000 0.00001 0.00001 2.11174 A14 2.08089 0.00000 0.00000 -0.00002 -0.00002 2.08087 A15 2.09049 0.00000 0.00000 0.00000 0.00000 2.09050 A16 2.05927 -0.00005 0.00000 0.00019 0.00019 2.05945 A17 2.11295 0.00002 0.00000 0.00025 0.00025 2.11321 A18 2.00109 0.00004 0.00000 0.00045 0.00045 2.00154 A19 2.02179 -0.00001 0.00000 0.00007 0.00007 2.02185 A20 2.15277 0.00003 0.00000 0.00004 0.00004 2.15281 A21 2.09620 -0.00003 0.00000 -0.00015 -0.00015 2.09606 A22 1.82873 -0.00004 0.00000 -0.00049 -0.00049 1.82824 A23 1.74853 0.00010 0.00000 0.00002 0.00002 1.74855 A24 2.07119 -0.00004 0.00000 -0.00006 -0.00006 2.07113 A25 2.09118 -0.00018 0.00000 -0.00014 -0.00014 2.09104 A26 2.11650 0.00022 0.00000 0.00017 0.00017 2.11667 A27 2.03142 0.00000 0.00000 -0.00005 -0.00005 2.03138 A28 2.02287 -0.00011 0.00000 0.00056 0.00056 2.02342 A29 2.00998 -0.00009 0.00000 -0.00074 -0.00074 2.00924 D1 -3.12035 -0.00002 0.00000 -0.00007 -0.00007 -3.12041 D2 0.04193 -0.00002 0.00000 -0.00023 -0.00023 0.04170 D3 0.00428 -0.00001 0.00000 -0.00008 -0.00008 0.00421 D4 -3.11663 -0.00001 0.00000 -0.00024 -0.00024 -3.11686 D5 -0.00726 0.00000 0.00000 0.00031 0.00031 -0.00695 D6 3.12142 0.00001 0.00000 0.00033 0.00033 3.12175 D7 -3.13205 -0.00001 0.00000 0.00032 0.00032 -3.13173 D8 -0.00338 0.00000 0.00000 0.00034 0.00034 -0.00303 D9 -0.03600 0.00002 0.00000 -0.00019 -0.00019 -0.03619 D10 -3.07913 -0.00001 0.00000 0.00019 0.00019 -3.07893 D11 3.12573 0.00001 0.00000 -0.00035 -0.00035 3.12538 D12 0.08260 -0.00001 0.00000 0.00004 0.00004 0.08264 D13 2.98320 0.00004 0.00000 0.00040 0.00040 2.98360 D14 -0.16682 0.00004 0.00000 0.00053 0.00053 -0.16628 D15 0.03773 -0.00002 0.00000 -0.00047 -0.00047 0.03726 D16 -3.11229 -0.00001 0.00000 -0.00034 -0.00034 -3.11262 D17 0.17351 0.00003 0.00000 -0.00087 -0.00087 0.17264 D18 2.80270 0.00005 0.00000 0.00119 0.00119 2.80390 D19 3.11106 0.00006 0.00000 -0.00001 -0.00001 3.11105 D20 -0.54294 0.00008 0.00000 0.00206 0.00206 -0.54088 D21 -0.00367 0.00000 0.00000 0.00053 0.00053 -0.00314 D22 3.03797 0.00000 0.00000 0.00012 0.00012 3.03809 D23 -2.94603 -0.00002 0.00000 -0.00031 -0.00031 -2.94634 D24 0.09561 -0.00002 0.00000 -0.00072 -0.00072 0.09489 D25 -0.03344 0.00001 0.00000 0.00006 0.00006 -0.03338 D26 3.12114 0.00001 0.00000 0.00003 0.00003 3.12118 D27 3.11675 0.00001 0.00000 -0.00008 -0.00008 3.11667 D28 -0.01186 0.00000 0.00000 -0.00011 -0.00011 -0.01196 D29 -2.88359 0.00001 0.00000 -0.00098 -0.00098 -2.88458 D30 0.35908 0.00001 0.00000 -0.00057 -0.00057 0.35850 D31 0.08211 -0.00006 0.00000 -0.00124 -0.00124 0.08087 D32 -2.95841 -0.00007 0.00000 -0.00082 -0.00082 -2.95923 D33 2.06848 -0.00006 0.00000 -0.00190 -0.00190 2.06658 D34 -0.97203 -0.00007 0.00000 -0.00149 -0.00149 -0.97352 D35 2.65222 -0.00002 0.00000 0.00238 0.00238 2.65459 D36 0.46953 -0.00001 0.00000 0.00273 0.00273 0.47226 D37 -1.50111 -0.00012 0.00000 -0.00363 -0.00363 -1.50474 D38 -2.02342 -0.00010 0.00000 -0.00373 -0.00373 -2.02714 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006954 0.001800 NO RMS Displacement 0.001313 0.001200 NO Predicted change in Energy=-8.222640D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.774239 0.122689 -0.771905 2 6 0 1.923247 1.157346 -0.515775 3 6 0 0.510142 -0.327795 0.905155 4 6 0 1.409230 -1.387162 0.563985 5 6 0 2.506912 -1.168987 -0.224702 6 1 0 3.646414 0.268475 -1.402134 7 1 0 2.102677 2.141138 -0.941092 8 1 0 1.204876 -2.379829 0.954966 9 1 0 3.181247 -1.990647 -0.450258 10 6 0 -0.700396 -0.616777 1.552032 11 1 0 -0.851296 -1.626549 1.924943 12 1 0 -1.244322 0.151294 2.091464 13 6 0 -0.102648 2.037846 0.520062 14 1 0 -0.838425 2.066531 1.309402 15 1 0 0.024569 2.957978 -0.042029 16 6 0 0.777693 0.991423 0.341998 17 16 0 -2.154207 -0.425293 -0.255558 18 8 0 -1.545756 -1.182961 -1.372038 19 8 0 -2.063388 1.080580 -0.337736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363930 0.000000 3 C 2.853350 2.494304 0.000000 4 C 2.434647 2.811515 1.430739 0.000000 5 C 1.428049 2.416032 2.443618 1.369136 0.000000 6 H 1.085878 2.131907 3.938950 3.407602 2.179704 7 H 2.133952 1.086709 3.469932 3.898079 3.410798 8 H 3.421635 3.897530 2.167020 1.086285 2.133788 9 H 2.176075 3.390680 3.425933 2.129066 1.086613 10 C 4.245066 3.782438 1.402626 2.453620 3.707902 11 H 4.845341 4.626582 2.140150 2.649432 4.013464 12 H 4.934424 4.224136 2.171405 3.426569 4.602121 13 C 3.689646 2.439772 2.473877 3.744114 4.200982 14 H 4.600184 3.432887 2.777561 4.187552 4.900339 15 H 4.016500 2.659265 3.453874 4.600520 4.819464 16 C 2.445747 1.440694 1.459132 2.470989 2.824662 17 S 4.985627 4.381562 2.907837 3.780863 4.720176 18 O 4.552718 4.271323 3.184907 3.538619 4.211970 19 O 4.950626 3.991347 3.186120 4.354530 5.095191 6 7 8 9 10 6 H 0.000000 7 H 2.470334 0.000000 8 H 4.304712 4.983996 0.000000 9 H 2.495211 4.298357 2.456045 0.000000 10 C 5.329683 4.656068 2.663625 4.578627 0.000000 11 H 5.906772 5.579926 2.395021 4.694203 1.086956 12 H 6.011510 4.935410 3.700916 5.534791 1.084793 13 C 4.569571 2.647470 4.627592 5.287177 2.910204 14 H 5.540686 3.704101 4.906201 5.976190 2.697788 15 H 4.711802 2.407089 5.556915 5.883889 3.980638 16 C 3.434270 2.173418 3.453050 3.911199 2.497045 17 S 5.953415 5.017727 4.070505 5.563749 2.327577 18 O 5.391308 4.954433 3.796500 4.883297 3.096027 19 O 5.864665 4.341074 4.932246 6.078757 2.882706 11 12 13 14 15 11 H 0.000000 12 H 1.828367 0.000000 13 C 3.995242 2.707731 0.000000 14 H 3.744048 2.108200 1.079466 0.000000 15 H 5.064979 3.746913 1.085713 1.834612 0.000000 16 C 3.465992 2.802676 1.379024 2.168770 2.140564 17 S 2.809836 2.582413 3.298111 3.223285 4.029787 18 O 3.398401 3.723835 4.004522 4.271958 4.624091 19 O 3.730608 2.726803 2.344500 2.277213 2.823409 16 17 18 19 16 C 0.000000 17 S 3.310619 0.000000 18 O 3.614455 1.480135 0.000000 19 O 2.922625 1.510846 2.541916 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 2.794328 0.145085 -0.759056 2 6 0 1.931566 1.177151 -0.533695 3 6 0 0.525505 -0.286017 0.916714 4 6 0 1.437085 -1.344437 0.607224 5 6 0 2.536923 -1.135044 -0.180839 6 1 0 3.668513 0.283813 -1.388091 7 1 0 2.103488 2.151687 -0.982759 8 1 0 1.240521 -2.328964 1.022054 9 1 0 3.220728 -1.955220 -0.381960 10 6 0 -0.685675 -0.570912 1.564198 11 1 0 -0.828515 -1.572450 1.961683 12 1 0 -1.240302 0.204932 2.081142 13 6 0 -0.108842 2.062807 0.468720 14 1 0 -0.849282 2.103883 1.253136 15 1 0 0.012276 2.969728 -0.115744 16 6 0 0.782947 1.021245 0.321855 17 16 0 -2.131183 -0.439856 -0.255401 18 8 0 -1.508907 -1.219187 -1.349118 19 8 0 -2.055033 1.064314 -0.375102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6519735 0.7841691 0.6830793 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 692.7011352584 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.68D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000240 -0.000271 0.000054 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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(RB3LYP) = -858.198746942 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0067 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 -0.000007523 0.000005982 -0.000014545 2 6 0.000002274 -0.000007297 -0.000015387 3 6 -0.000048243 -0.000019116 -0.000056875 4 6 0.000000945 -0.000010832 -0.000012363 5 6 0.000006375 -0.000002215 0.000010823 6 1 0.000000522 0.000000215 0.000000728 7 1 0.000008542 0.000004411 0.000013708 8 1 -0.000004427 -0.000001100 -0.000003819 9 1 -0.000001721 -0.000000512 -0.000003334 10 6 0.000057079 -0.000015782 0.000088931 11 1 0.000001105 0.000001081 -0.000005266 12 1 -0.000026678 0.000019107 -0.000052652 13 6 -0.000013747 -0.000016395 -0.000045523 14 1 -0.000013862 0.000000644 -0.000003213 15 1 0.000021106 0.000013973 0.000026091 16 6 0.000009700 0.000036203 0.000066487 17 16 0.000011505 -0.000087831 0.000082845 18 8 0.000003916 -0.000011014 -0.000032793 19 8 -0.000006869 0.000090481 -0.000043842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090481 RMS 0.000032048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000099243 RMS 0.000020774 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01169 0.00678 0.01265 0.01496 0.01734 Eigenvalues --- 0.01805 0.01961 0.01994 0.02183 0.02195 Eigenvalues --- 0.02590 0.02671 0.02831 0.03291 0.03836 Eigenvalues --- 0.05280 0.08721 0.10807 0.11049 0.11356 Eigenvalues --- 0.11718 0.12437 0.12507 0.12652 0.13852 Eigenvalues --- 0.17390 0.18501 0.18711 0.19733 0.22617 Eigenvalues --- 0.24496 0.29503 0.30485 0.32550 0.35133 Eigenvalues --- 0.35365 0.35542 0.35743 0.36090 0.36289 Eigenvalues --- 0.36806 0.37254 0.37345 0.47294 0.54106 Eigenvalues --- 0.54392 0.56037 0.56758 0.74064 0.78200 Eigenvalues --- 0.82640 Eigenvectors required to have negative eigenvalues: R17 D20 D30 D29 D18 1 0.66662 0.35105 -0.33080 -0.27398 0.23560 R18 D17 D23 R7 D13 1 0.22568 -0.13531 -0.10771 -0.10204 0.09329 RFO step: Lambda0=4.777969931D-08 Lambda=-4.21778981D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123618 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57745 0.00000 0.00000 0.00005 0.00005 2.57750 R2 2.69862 0.00001 0.00000 -0.00004 -0.00004 2.69858 R3 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R4 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R5 2.72252 0.00001 0.00000 -0.00006 -0.00006 2.72246 R6 2.70370 0.00001 0.00000 -0.00009 -0.00009 2.70362 R7 2.65058 -0.00001 0.00000 0.00010 0.00010 2.65068 R8 2.75736 0.00001 0.00000 -0.00016 -0.00016 2.75720 R9 2.58729 0.00000 0.00000 0.00005 0.00005 2.58734 R10 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R11 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R12 2.05405 0.00000 0.00000 -0.00002 -0.00002 2.05403 R13 2.04996 0.00000 0.00000 0.00000 0.00000 2.04997 R14 2.03990 0.00000 0.00000 0.00003 0.00003 2.03992 R15 2.05170 0.00000 0.00000 0.00001 0.00001 2.05171 R16 2.60598 -0.00001 0.00000 0.00012 0.00012 2.60610 R17 4.43046 0.00000 0.00000 -0.00217 -0.00217 4.42829 R18 4.30331 0.00000 0.00000 -0.00061 -0.00061 4.30270 R19 2.79705 0.00003 0.00000 0.00006 0.00006 2.79711 R20 2.85508 0.00010 0.00000 0.00032 0.00032 2.85541 A1 2.09138 0.00000 0.00000 0.00001 0.00001 2.09139 A2 2.10399 0.00000 0.00000 -0.00001 -0.00001 2.10398 A3 2.08769 0.00000 0.00000 0.00000 0.00000 2.08769 A4 2.10625 0.00000 0.00000 0.00001 0.00001 2.10625 A5 2.11829 0.00000 0.00000 -0.00004 -0.00004 2.11825 A6 2.05847 0.00000 0.00000 0.00004 0.00004 2.05851 A7 2.09413 0.00000 0.00000 0.00012 0.00012 2.09425 A8 2.05124 0.00000 0.00000 0.00009 0.00009 2.05133 A9 2.12060 -0.00001 0.00000 -0.00022 -0.00022 2.12039 A10 2.12138 0.00000 0.00000 -0.00007 -0.00007 2.12131 A11 2.06301 0.00000 0.00000 0.00004 0.00004 2.06305 A12 2.09876 0.00000 0.00000 0.00003 0.00003 2.09879 A13 2.11174 0.00000 0.00000 0.00000 0.00000 2.11174 A14 2.08087 0.00000 0.00000 0.00001 0.00001 2.08088 A15 2.09050 0.00000 0.00000 0.00000 0.00000 2.09049 A16 2.05945 0.00001 0.00000 0.00009 0.00009 2.05954 A17 2.11321 0.00000 0.00000 -0.00018 -0.00018 2.11303 A18 2.00154 0.00001 0.00000 0.00009 0.00009 2.00163 A19 2.02185 -0.00001 0.00000 -0.00018 -0.00018 2.02167 A20 2.15281 0.00002 0.00000 0.00004 0.00004 2.15286 A21 2.09606 0.00000 0.00000 0.00004 0.00004 2.09609 A22 1.82824 0.00007 0.00000 0.00021 0.00021 1.82845 A23 1.74855 -0.00007 0.00000 -0.00025 -0.00025 1.74830 A24 2.07113 0.00000 0.00000 0.00002 0.00002 2.07115 A25 2.09104 0.00000 0.00000 0.00011 0.00011 2.09115 A26 2.11667 0.00000 0.00000 -0.00020 -0.00020 2.11647 A27 2.03138 -0.00002 0.00000 -0.00001 -0.00001 2.03136 A28 2.02342 -0.00006 0.00000 0.00032 0.00032 2.02375 A29 2.00924 -0.00004 0.00000 -0.00089 -0.00089 2.00835 D1 -3.12041 -0.00001 0.00000 -0.00007 -0.00007 -3.12048 D2 0.04170 0.00000 0.00000 -0.00007 -0.00007 0.04163 D3 0.00421 0.00000 0.00000 -0.00006 -0.00006 0.00414 D4 -3.11686 0.00000 0.00000 -0.00007 -0.00007 -3.11693 D5 -0.00695 0.00000 0.00000 -0.00019 -0.00019 -0.00714 D6 3.12175 0.00000 0.00000 -0.00022 -0.00022 3.12153 D7 -3.13173 0.00000 0.00000 -0.00019 -0.00019 -3.13192 D8 -0.00303 0.00000 0.00000 -0.00022 -0.00022 -0.00325 D9 -0.03619 0.00000 0.00000 0.00047 0.00047 -0.03572 D10 -3.07893 0.00002 0.00000 0.00123 0.00123 -3.07771 D11 3.12538 0.00000 0.00000 0.00046 0.00046 3.12584 D12 0.08264 0.00002 0.00000 0.00122 0.00122 0.08386 D13 2.98360 0.00000 0.00000 0.00027 0.00027 2.98387 D14 -0.16628 0.00001 0.00000 0.00029 0.00029 -0.16600 D15 0.03726 0.00000 0.00000 0.00037 0.00037 0.03762 D16 -3.11262 0.00000 0.00000 0.00038 0.00038 -3.11224 D17 0.17264 0.00000 0.00000 0.00036 0.00036 0.17300 D18 2.80390 0.00005 0.00000 0.00040 0.00040 2.80430 D19 3.11105 0.00000 0.00000 0.00030 0.00030 3.11135 D20 -0.54088 0.00005 0.00000 0.00034 0.00034 -0.54054 D21 -0.00314 0.00000 0.00000 -0.00060 -0.00060 -0.00375 D22 3.03809 -0.00001 0.00000 -0.00135 -0.00135 3.03674 D23 -2.94634 -0.00001 0.00000 -0.00055 -0.00055 -2.94689 D24 0.09489 -0.00002 0.00000 -0.00130 -0.00130 0.09359 D25 -0.03338 0.00000 0.00000 0.00003 0.00003 -0.03335 D26 3.12118 0.00000 0.00000 0.00006 0.00006 3.12124 D27 3.11667 0.00000 0.00000 0.00002 0.00002 3.11668 D28 -0.01196 0.00000 0.00000 0.00005 0.00005 -0.01192 D29 -2.88458 -0.00002 0.00000 -0.00011 -0.00011 -2.88468 D30 0.35850 0.00000 0.00000 0.00066 0.00066 0.35916 D31 0.08087 -0.00001 0.00000 -0.00084 -0.00084 0.08003 D32 -2.95923 0.00001 0.00000 -0.00008 -0.00008 -2.95931 D33 2.06658 0.00003 0.00000 -0.00074 -0.00074 2.06584 D34 -0.97352 0.00004 0.00000 0.00002 0.00002 -0.97350 D35 2.65459 0.00001 0.00000 0.00269 0.00269 2.65728 D36 0.47226 0.00002 0.00000 0.00268 0.00268 0.47494 D37 -1.50474 -0.00002 0.00000 -0.00226 -0.00226 -1.50700 D38 -2.02714 -0.00001 0.00000 -0.00235 -0.00235 -2.02950 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005604 0.001800 NO RMS Displacement 0.001235 0.001200 NO Predicted change in Energy=-1.870034D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.774302 0.122936 -0.771749 2 6 0 1.923658 1.157781 -0.515085 3 6 0 0.510114 -0.327592 0.905014 4 6 0 1.408647 -1.387162 0.563205 5 6 0 2.506419 -1.168959 -0.225397 6 1 0 3.646615 0.268786 -1.401771 7 1 0 2.103553 2.141784 -0.939716 8 1 0 1.203838 -2.379977 0.953567 9 1 0 3.180354 -1.990783 -0.451541 10 6 0 -0.700489 -0.616181 1.552062 11 1 0 -0.851794 -1.625885 1.924959 12 1 0 -1.243947 0.152195 2.091537 13 6 0 -0.102984 2.037810 0.519936 14 1 0 -0.839086 2.066343 1.308999 15 1 0 0.024406 2.958177 -0.041740 16 6 0 0.777917 0.991693 0.342353 17 16 0 -2.153457 -0.425779 -0.254559 18 8 0 -1.545843 -1.185926 -1.369850 19 8 0 -2.061412 1.080041 -0.339440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363955 0.000000 3 C 2.853253 2.494218 0.000000 4 C 2.434648 2.811527 1.430694 0.000000 5 C 1.428025 2.416040 2.443555 1.369163 0.000000 6 H 1.085878 2.131925 3.938853 3.407608 2.179682 7 H 2.133978 1.086708 3.469855 3.898093 3.410802 8 H 3.421643 3.897539 2.167001 1.086282 2.133831 9 H 2.176057 3.390690 3.425877 2.129088 1.086612 10 C 4.245063 3.782352 1.402681 2.453712 3.707989 11 H 4.845532 4.626634 2.140244 2.649708 4.013776 12 H 4.934125 4.223673 2.171350 3.426613 4.602051 13 C 3.689711 2.439877 2.473722 3.743973 4.200937 14 H 4.600316 3.433005 2.777493 4.187506 4.900403 15 H 4.016644 2.659444 3.453770 4.600441 4.819478 16 C 2.445713 1.440662 1.459047 2.470941 2.824619 17 S 4.985116 4.381599 2.906692 3.779098 4.718857 18 O 4.553514 4.273292 3.184133 3.536412 4.210806 19 O 4.948441 3.989697 3.184783 4.352375 5.092748 6 7 8 9 10 6 H 0.000000 7 H 2.470356 0.000000 8 H 4.304732 4.984007 0.000000 9 H 2.495193 4.298363 2.456098 0.000000 10 C 5.329691 4.655962 2.663763 4.578745 0.000000 11 H 5.906995 5.579943 2.395387 4.694584 1.086944 12 H 6.011189 4.934847 3.701151 5.534803 1.084796 13 C 4.569672 2.647679 4.627381 5.287120 2.909633 14 H 5.540848 3.704259 4.906081 5.976259 2.697077 15 H 4.711997 2.407429 5.556760 5.883890 3.980165 16 C 3.434238 2.173412 3.452991 3.911155 2.496866 17 S 5.953096 5.018361 4.068156 5.562157 2.326209 18 O 5.392479 4.957495 3.792726 4.881396 3.094641 19 O 5.862445 4.339880 4.930056 6.076071 2.882197 11 12 13 14 15 11 H 0.000000 12 H 1.828414 0.000000 13 C 3.994679 2.706893 0.000000 14 H 3.743276 2.107188 1.079481 0.000000 15 H 5.064509 3.746081 1.085718 1.834524 0.000000 16 C 3.465878 2.802203 1.379088 2.168865 2.140646 17 S 2.808003 2.581750 3.297507 3.222260 4.029831 18 O 3.395737 3.723293 4.005697 4.272352 4.626354 19 O 3.729975 2.727416 2.343349 2.276889 2.822526 16 17 18 19 16 C 0.000000 17 S 3.310360 0.000000 18 O 3.615733 1.480166 0.000000 19 O 2.921376 1.511017 2.542079 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 2.794428 0.143723 -0.758443 2 6 0 1.932526 1.176567 -0.533203 3 6 0 0.524853 -0.285471 0.916632 4 6 0 1.435373 -1.344752 0.607179 5 6 0 2.535616 -1.136269 -0.180607 6 1 0 3.668986 0.281773 -1.387108 7 1 0 2.105563 2.151053 -0.981946 8 1 0 1.237707 -2.329164 1.021752 9 1 0 3.218623 -1.957091 -0.381798 10 6 0 -0.686721 -0.569028 1.564089 11 1 0 -0.830623 -1.570255 1.961936 12 1 0 -1.240582 0.207651 2.080605 13 6 0 -0.108382 2.063275 0.467518 14 1 0 -0.849320 2.104929 1.251454 15 1 0 0.013557 2.970132 -0.116883 16 6 0 0.783420 1.021481 0.321789 17 16 0 -2.130846 -0.438975 -0.254933 18 8 0 -1.509545 -1.221565 -1.346917 19 8 0 -2.052586 1.064992 -0.377933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6519719 0.7846155 0.6832022 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 692.7678773796 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.68D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000377 0.000090 0.000224 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=151356049. 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(RB3LYP) = -858.198747117 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0067 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 -0.000000642 -0.000009440 -0.000003627 2 6 -0.000006496 0.000002834 0.000007262 3 6 0.000008678 -0.000002237 -0.000030451 4 6 -0.000012058 0.000003921 0.000004296 5 6 0.000009781 0.000008713 -0.000004490 6 1 -0.000000128 -0.000000179 -0.000000382 7 1 0.000003205 0.000001849 0.000003519 8 1 -0.000001133 -0.000000218 -0.000001534 9 1 -0.000000335 0.000000120 -0.000001880 10 6 -0.000015034 -0.000027552 0.000031108 11 1 0.000010556 -0.000000910 0.000010993 12 1 -0.000007757 0.000002360 -0.000011570 13 6 -0.000024632 0.000001160 -0.000038571 14 1 0.000005330 0.000001104 -0.000007915 15 1 0.000018553 0.000002535 0.000009257 16 6 0.000020279 0.000011135 0.000028702 17 16 -0.000013068 -0.000065712 0.000037229 18 8 0.000015428 -0.000010946 -0.000028243 19 8 -0.000010526 0.000081464 -0.000003701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081464 RMS 0.000019547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000075681 RMS 0.000014370 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01147 0.00870 0.01272 0.01512 0.01631 Eigenvalues --- 0.01820 0.01955 0.01989 0.02182 0.02199 Eigenvalues --- 0.02595 0.02672 0.02833 0.03429 0.03886 Eigenvalues --- 0.05280 0.08714 0.10805 0.11041 0.11342 Eigenvalues --- 0.11716 0.12437 0.12499 0.12642 0.13845 Eigenvalues --- 0.17382 0.18498 0.18713 0.19734 0.22681 Eigenvalues --- 0.24414 0.29525 0.30482 0.32553 0.35132 Eigenvalues --- 0.35365 0.35541 0.35743 0.36099 0.36285 Eigenvalues --- 0.36806 0.37254 0.37345 0.47290 0.54088 Eigenvalues --- 0.54384 0.56020 0.56729 0.74085 0.78196 Eigenvalues --- 0.82857 Eigenvectors required to have negative eigenvalues: R17 D20 D30 D29 R18 1 0.66773 0.34145 -0.33582 -0.27619 0.23698 D18 D17 D23 R7 R20 1 0.23245 -0.13675 -0.10596 -0.10474 -0.09503 RFO step: Lambda0=9.546381134D-11 Lambda=-7.00781500D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015864 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57750 0.00000 0.00000 0.00001 0.00001 2.57751 R2 2.69858 -0.00001 0.00000 -0.00003 -0.00003 2.69855 R3 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R4 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R5 2.72246 0.00000 0.00000 -0.00002 -0.00002 2.72244 R6 2.70362 0.00000 0.00000 -0.00002 -0.00002 2.70360 R7 2.65068 0.00003 0.00000 0.00004 0.00004 2.65072 R8 2.75720 0.00003 0.00000 0.00000 0.00000 2.75720 R9 2.58734 0.00001 0.00000 0.00002 0.00002 2.58736 R10 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R11 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R12 2.05403 0.00000 0.00000 0.00000 0.00000 2.05403 R13 2.04997 0.00000 0.00000 0.00000 0.00000 2.04996 R14 2.03992 -0.00001 0.00000 -0.00003 -0.00003 2.03990 R15 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 R16 2.60610 0.00001 0.00000 0.00002 0.00002 2.60612 R17 4.42829 0.00001 0.00000 -0.00016 -0.00016 4.42813 R18 4.30270 -0.00001 0.00000 -0.00039 -0.00039 4.30231 R19 2.79711 0.00003 0.00000 0.00003 0.00003 2.79714 R20 2.85541 0.00008 0.00000 0.00011 0.00011 2.85552 A1 2.09139 0.00000 0.00000 -0.00001 -0.00001 2.09138 A2 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A3 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 A4 2.10625 0.00000 0.00000 -0.00002 -0.00002 2.10623 A5 2.11825 0.00001 0.00000 0.00002 0.00002 2.11827 A6 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 A7 2.09425 -0.00003 0.00000 -0.00005 -0.00005 2.09420 A8 2.05133 -0.00001 0.00000 -0.00001 -0.00001 2.05132 A9 2.12039 0.00004 0.00000 0.00008 0.00008 2.12047 A10 2.12131 0.00001 0.00000 0.00001 0.00001 2.12133 A11 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 A12 2.09879 0.00000 0.00000 -0.00001 -0.00001 2.09878 A13 2.11174 0.00000 0.00000 0.00000 0.00000 2.11174 A14 2.08088 0.00000 0.00000 0.00000 0.00000 2.08088 A15 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A16 2.05954 -0.00001 0.00000 -0.00002 -0.00002 2.05952 A17 2.11303 0.00000 0.00000 0.00002 0.00002 2.11305 A18 2.00163 0.00000 0.00000 0.00004 0.00004 2.00168 A19 2.02167 0.00000 0.00000 0.00004 0.00004 2.02171 A20 2.15286 0.00001 0.00000 0.00001 0.00001 2.15286 A21 2.09609 -0.00001 0.00000 -0.00010 -0.00010 2.09599 A22 1.82845 0.00001 0.00000 0.00027 0.00027 1.82872 A23 1.74830 0.00002 0.00000 0.00017 0.00017 1.74848 A24 2.07115 -0.00001 0.00000 0.00000 0.00000 2.07115 A25 2.09115 -0.00003 0.00000 -0.00005 -0.00005 2.09109 A26 2.11647 0.00004 0.00000 0.00004 0.00004 2.11651 A27 2.03136 -0.00002 0.00000 -0.00007 -0.00007 2.03129 A28 2.02375 -0.00002 0.00000 -0.00004 -0.00004 2.02371 A29 2.00835 -0.00001 0.00000 0.00010 0.00010 2.00844 D1 -3.12048 0.00000 0.00000 -0.00002 -0.00002 -3.12050 D2 0.04163 0.00000 0.00000 -0.00008 -0.00008 0.04155 D3 0.00414 0.00000 0.00000 -0.00002 -0.00002 0.00413 D4 -3.11693 0.00000 0.00000 -0.00008 -0.00008 -3.11702 D5 -0.00714 0.00000 0.00000 -0.00002 -0.00002 -0.00716 D6 3.12153 0.00000 0.00000 -0.00003 -0.00003 3.12150 D7 -3.13192 0.00000 0.00000 -0.00002 -0.00002 -3.13194 D8 -0.00325 0.00000 0.00000 -0.00003 -0.00003 -0.00328 D9 -0.03572 0.00001 0.00000 0.00012 0.00012 -0.03560 D10 -3.07771 0.00000 0.00000 0.00026 0.00026 -3.07744 D11 3.12584 0.00000 0.00000 0.00005 0.00005 3.12590 D12 0.08386 0.00000 0.00000 0.00020 0.00020 0.08406 D13 2.98387 0.00001 0.00000 0.00009 0.00009 2.98396 D14 -0.16600 0.00001 0.00000 0.00018 0.00018 -0.16582 D15 0.03762 0.00000 0.00000 -0.00004 -0.00004 0.03759 D16 -3.11224 0.00000 0.00000 0.00005 0.00005 -3.11219 D17 0.17300 0.00001 0.00000 0.00012 0.00012 0.17312 D18 2.80430 0.00001 0.00000 0.00025 0.00025 2.80455 D19 3.11135 0.00002 0.00000 0.00024 0.00024 3.11159 D20 -0.54054 0.00001 0.00000 0.00037 0.00037 -0.54017 D21 -0.00375 0.00000 0.00000 -0.00006 -0.00006 -0.00381 D22 3.03674 0.00000 0.00000 -0.00021 -0.00021 3.03653 D23 -2.94689 0.00000 0.00000 -0.00017 -0.00017 -2.94706 D24 0.09359 -0.00001 0.00000 -0.00032 -0.00032 0.09327 D25 -0.03335 0.00000 0.00000 0.00008 0.00008 -0.03327 D26 3.12124 0.00000 0.00000 0.00009 0.00009 3.12133 D27 3.11668 0.00000 0.00000 -0.00002 -0.00002 3.11667 D28 -0.01192 0.00000 0.00000 -0.00001 -0.00001 -0.01192 D29 -2.88468 0.00001 0.00000 0.00004 0.00004 -2.88465 D30 0.35916 0.00001 0.00000 0.00019 0.00019 0.35935 D31 0.08003 -0.00002 0.00000 -0.00035 -0.00035 0.07969 D32 -2.95931 -0.00002 0.00000 -0.00020 -0.00020 -2.95950 D33 2.06584 0.00000 0.00000 0.00007 0.00007 2.06591 D34 -0.97350 0.00000 0.00000 0.00022 0.00022 -0.97328 D35 2.65728 -0.00001 0.00000 -0.00026 -0.00026 2.65703 D36 0.47494 -0.00001 0.00000 -0.00033 -0.00033 0.47461 D37 -1.50700 0.00000 0.00000 0.00016 0.00016 -1.50684 D38 -2.02950 0.00000 0.00000 0.00013 0.00013 -2.02937 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000665 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-3.499134D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.364 -DE/DX = 0.0 ! ! R2 R(1,5) 1.428 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,16) 1.4407 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4307 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4027 -DE/DX = 0.0 ! ! R8 R(3,16) 1.459 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3692 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0863 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0866 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0869 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0848 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0795 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0857 -DE/DX = 0.0 ! ! R16 R(13,16) 1.3791 -DE/DX = 0.0 ! ! R17 R(13,19) 2.3433 -DE/DX = 0.0 ! ! R18 R(14,19) 2.2769 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4802 -DE/DX = 0.0 ! ! R20 R(17,19) 1.511 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 119.8279 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.549 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.616 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6793 -DE/DX = 0.0 ! ! A5 A(1,2,16) 121.3669 -DE/DX = 0.0 ! ! A6 A(7,2,16) 117.9438 -DE/DX = 0.0 ! ! A7 A(4,3,10) 119.9917 -DE/DX = 0.0 ! ! A8 A(4,3,16) 117.5324 -DE/DX = 0.0 ! ! A9 A(10,3,16) 121.4892 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5424 -DE/DX = 0.0 ! ! A11 A(3,4,8) 118.2038 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.2521 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.9939 -DE/DX = 0.0 ! ! A14 A(1,5,9) 119.2255 -DE/DX = 0.0 ! ! A15 A(4,5,9) 119.7764 -DE/DX = 0.0 ! ! A16 A(3,10,11) 118.0029 -DE/DX = 0.0 ! ! A17 A(3,10,12) 121.0677 -DE/DX = 0.0 ! ! A18 A(11,10,12) 114.6852 -DE/DX = 0.0 ! ! A19 A(14,13,15) 115.8332 -DE/DX = 0.0 ! ! A20 A(14,13,16) 123.3496 -DE/DX = 0.0 ! ! A21 A(15,13,16) 120.0972 -DE/DX = 0.0 ! ! A22 A(15,13,19) 104.7623 -DE/DX = 0.0 ! ! A23 A(16,13,19) 100.1703 -DE/DX = 0.0 ! ! A24 A(2,16,3) 118.668 -DE/DX = 0.0 ! ! A25 A(2,16,13) 119.8139 -DE/DX = 0.0 ! ! A26 A(3,16,13) 121.2649 -DE/DX = 0.0 ! ! A27 A(18,17,19) 116.3886 -DE/DX = 0.0 ! ! A28 A(13,19,17) 115.9522 -DE/DX = 0.0 ! ! A29 A(14,19,17) 115.0698 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -178.7904 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) 2.3852 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 0.2374 -DE/DX = 0.0 ! ! D4 D(6,1,2,16) -178.5871 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.4092 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 178.8504 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.4461 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) -0.1864 -DE/DX = 0.0 ! ! D9 D(1,2,16,3) -2.0467 -DE/DX = 0.0 ! ! D10 D(1,2,16,13) -176.3397 -DE/DX = 0.0 ! ! D11 D(7,2,16,3) 179.0977 -DE/DX = 0.0 ! ! D12 D(7,2,16,13) 4.8047 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) 170.963 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) -9.5109 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 2.1557 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) -178.3182 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) 9.9122 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) 160.6745 -DE/DX = 0.0 ! ! D19 D(16,3,10,11) 178.2669 -DE/DX = 0.0 ! ! D20 D(16,3,10,12) -30.9708 -DE/DX = 0.0 ! ! D21 D(4,3,16,2) -0.2147 -DE/DX = 0.0 ! ! D22 D(4,3,16,13) 173.9921 -DE/DX = 0.0 ! ! D23 D(10,3,16,2) -168.8443 -DE/DX = 0.0 ! ! D24 D(10,3,16,13) 5.3625 -DE/DX = 0.0 ! ! D25 D(3,4,5,1) -1.9107 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 178.8337 -DE/DX = 0.0 ! ! D27 D(8,4,5,1) 178.5728 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.6828 -DE/DX = 0.0 ! ! D29 D(14,13,16,2) -165.2803 -DE/DX = 0.0 ! ! D30 D(14,13,16,3) 20.5784 -DE/DX = 0.0 ! ! D31 D(15,13,16,2) 4.5856 -DE/DX = 0.0 ! ! D32 D(15,13,16,3) -169.5557 -DE/DX = 0.0 ! ! D33 D(19,13,16,2) 118.3639 -DE/DX = 0.0 ! ! D34 D(19,13,16,3) -55.7774 -DE/DX = 0.0 ! ! D35 D(15,13,19,17) 152.2511 -DE/DX = 0.0 ! ! D36 D(16,13,19,17) 27.2119 -DE/DX = 0.0 ! ! D37 D(18,17,19,13) -86.3447 -DE/DX = 0.0 ! ! D38 D(18,17,19,14) -116.2815 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.774302 0.122936 -0.771749 2 6 0 1.923658 1.157781 -0.515085 3 6 0 0.510114 -0.327592 0.905014 4 6 0 1.408647 -1.387162 0.563205 5 6 0 2.506419 -1.168959 -0.225397 6 1 0 3.646615 0.268786 -1.401771 7 1 0 2.103553 2.141784 -0.939716 8 1 0 1.203838 -2.379977 0.953567 9 1 0 3.180354 -1.990783 -0.451541 10 6 0 -0.700489 -0.616181 1.552062 11 1 0 -0.851794 -1.625885 1.924959 12 1 0 -1.243947 0.152195 2.091537 13 6 0 -0.102984 2.037810 0.519936 14 1 0 -0.839086 2.066343 1.308999 15 1 0 0.024406 2.958177 -0.041740 16 6 0 0.777917 0.991693 0.342353 17 16 0 -2.153457 -0.425779 -0.254559 18 8 0 -1.545843 -1.185926 -1.369850 19 8 0 -2.061412 1.080041 -0.339440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363955 0.000000 3 C 2.853253 2.494218 0.000000 4 C 2.434648 2.811527 1.430694 0.000000 5 C 1.428025 2.416040 2.443555 1.369163 0.000000 6 H 1.085878 2.131925 3.938853 3.407608 2.179682 7 H 2.133978 1.086708 3.469855 3.898093 3.410802 8 H 3.421643 3.897539 2.167001 1.086282 2.133831 9 H 2.176057 3.390690 3.425877 2.129088 1.086612 10 C 4.245063 3.782352 1.402681 2.453712 3.707989 11 H 4.845532 4.626634 2.140244 2.649708 4.013776 12 H 4.934125 4.223673 2.171350 3.426613 4.602051 13 C 3.689711 2.439877 2.473722 3.743973 4.200937 14 H 4.600316 3.433005 2.777493 4.187506 4.900403 15 H 4.016644 2.659444 3.453770 4.600441 4.819478 16 C 2.445713 1.440662 1.459047 2.470941 2.824619 17 S 4.985116 4.381599 2.906692 3.779098 4.718857 18 O 4.553514 4.273292 3.184133 3.536412 4.210806 19 O 4.948441 3.989697 3.184783 4.352375 5.092748 6 7 8 9 10 6 H 0.000000 7 H 2.470356 0.000000 8 H 4.304732 4.984007 0.000000 9 H 2.495193 4.298363 2.456098 0.000000 10 C 5.329691 4.655962 2.663763 4.578745 0.000000 11 H 5.906995 5.579943 2.395387 4.694584 1.086944 12 H 6.011189 4.934847 3.701151 5.534803 1.084796 13 C 4.569672 2.647679 4.627381 5.287120 2.909633 14 H 5.540848 3.704259 4.906081 5.976259 2.697077 15 H 4.711997 2.407429 5.556760 5.883890 3.980165 16 C 3.434238 2.173412 3.452991 3.911155 2.496866 17 S 5.953096 5.018361 4.068156 5.562157 2.326209 18 O 5.392479 4.957495 3.792726 4.881396 3.094641 19 O 5.862445 4.339880 4.930056 6.076071 2.882197 11 12 13 14 15 11 H 0.000000 12 H 1.828414 0.000000 13 C 3.994679 2.706893 0.000000 14 H 3.743276 2.107188 1.079481 0.000000 15 H 5.064509 3.746081 1.085718 1.834524 0.000000 16 C 3.465878 2.802203 1.379088 2.168865 2.140646 17 S 2.808003 2.581750 3.297507 3.222260 4.029831 18 O 3.395737 3.723293 4.005697 4.272352 4.626354 19 O 3.729975 2.727416 2.343349 2.276889 2.822526 16 17 18 19 16 C 0.000000 17 S 3.310360 0.000000 18 O 3.615733 1.480166 0.000000 19 O 2.921376 1.511017 2.542079 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 2.794428 0.143723 -0.758443 2 6 0 1.932526 1.176567 -0.533203 3 6 0 0.524853 -0.285471 0.916632 4 6 0 1.435373 -1.344752 0.607179 5 6 0 2.535616 -1.136269 -0.180607 6 1 0 3.668986 0.281773 -1.387108 7 1 0 2.105563 2.151053 -0.981946 8 1 0 1.237707 -2.329164 1.021752 9 1 0 3.218623 -1.957091 -0.381798 10 6 0 -0.686721 -0.569028 1.564089 11 1 0 -0.830623 -1.570255 1.961936 12 1 0 -1.240582 0.207651 2.080605 13 6 0 -0.108382 2.063275 0.467518 14 1 0 -0.849320 2.104929 1.251454 15 1 0 0.013557 2.970132 -0.116883 16 6 0 0.783420 1.021481 0.321789 17 16 0 -2.130846 -0.438975 -0.254933 18 8 0 -1.509545 -1.221565 -1.346917 19 8 0 -2.052586 1.064992 -0.377933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6519719 0.7846155 0.6832022 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -89.01804 -19.15014 -19.13053 -10.23279 -10.22723 Alpha occ. eigenvalues -- -10.22022 -10.21352 -10.21282 -10.21148 -10.20659 Alpha occ. eigenvalues -- -10.20612 -8.05728 -6.02146 -6.02027 -6.01617 Alpha occ. eigenvalues -- -1.06032 -0.97058 -0.87949 -0.80104 -0.78960 Alpha occ. eigenvalues -- -0.71751 -0.67457 -0.61315 -0.60428 -0.57490 Alpha occ. eigenvalues -- -0.52225 -0.50378 -0.48188 -0.44680 -0.44290 Alpha occ. eigenvalues -- -0.44034 -0.43139 -0.42304 -0.41723 -0.41168 Alpha occ. eigenvalues -- -0.37693 -0.36897 -0.35534 -0.31796 -0.30095 Alpha occ. eigenvalues -- -0.28761 -0.27987 -0.26284 -0.21385 Alpha virt. eigenvalues -- -0.09798 -0.04511 0.00721 0.03427 0.08505 Alpha virt. eigenvalues -- 0.09298 0.09936 0.10203 0.11158 0.13957 Alpha virt. eigenvalues -- 0.15233 0.15853 0.16565 0.19025 0.20901 Alpha virt. eigenvalues -- 0.23901 0.26265 0.30014 0.30556 0.31765 Alpha virt. eigenvalues -- 0.33330 0.37689 0.38371 0.40674 0.44476 Alpha virt. eigenvalues -- 0.47197 0.48229 0.48541 0.50612 0.52084 Alpha virt. eigenvalues -- 0.55609 0.56059 0.57477 0.58681 0.59153 Alpha virt. eigenvalues -- 0.61165 0.61349 0.62294 0.62628 0.65186 Alpha virt. eigenvalues -- 0.65653 0.67403 0.69135 0.70843 0.77933 Alpha virt. eigenvalues -- 0.79740 0.81219 0.81280 0.82386 0.82704 Alpha virt. eigenvalues -- 0.83207 0.85406 0.86278 0.88150 0.89521 Alpha virt. eigenvalues -- 0.92318 0.93080 0.94321 0.96917 0.99581 Alpha virt. eigenvalues -- 1.00806 1.01938 1.02882 1.04948 1.06532 Alpha virt. eigenvalues -- 1.09397 1.10298 1.12938 1.16148 1.18235 Alpha virt. eigenvalues -- 1.18717 1.20881 1.23870 1.26917 1.30933 Alpha virt. eigenvalues -- 1.33423 1.36165 1.37839 1.43311 1.44144 Alpha virt. eigenvalues -- 1.46738 1.47642 1.49065 1.52412 1.65660 Alpha virt. eigenvalues -- 1.71802 1.73990 1.75449 1.80928 1.81304 Alpha virt. eigenvalues -- 1.82884 1.84044 1.85264 1.87296 1.89215 Alpha virt. eigenvalues -- 1.91457 1.92663 1.93593 1.94671 1.97252 Alpha virt. eigenvalues -- 1.98353 2.02671 2.05529 2.07646 2.07960 Alpha virt. eigenvalues -- 2.10051 2.15085 2.18119 2.20347 2.22873 Alpha virt. eigenvalues -- 2.23643 2.27384 2.29441 2.32368 2.33905 Alpha virt. eigenvalues -- 2.37330 2.50236 2.54070 2.59439 2.61869 Alpha virt. eigenvalues -- 2.63663 2.70697 2.71585 2.76042 2.79160 Alpha virt. eigenvalues -- 2.81152 2.81282 2.94479 3.12739 3.37227 Alpha virt. eigenvalues -- 3.69614 3.89967 3.96235 4.07533 4.11814 Alpha virt. eigenvalues -- 4.16380 4.21578 4.27367 4.37767 4.40986 Alpha virt. eigenvalues -- 4.71716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.885258 0.559035 -0.037188 -0.024135 0.476520 0.358980 2 C 0.559035 5.008752 -0.023567 -0.058710 -0.024676 -0.036415 3 C -0.037188 -0.023567 4.718006 0.455674 -0.012707 0.000781 4 C -0.024135 -0.058710 0.455674 4.997698 0.550956 0.004270 5 C 0.476520 -0.024676 -0.012707 0.550956 4.875333 -0.040883 6 H 0.358980 -0.036415 0.000781 0.004270 -0.040883 0.577116 7 H -0.041765 0.356556 0.004672 0.000355 0.004653 -0.005569 8 H 0.004514 0.000418 -0.039926 0.357639 -0.042445 -0.000170 9 H -0.041579 0.004461 0.003797 -0.037109 0.357728 -0.004711 10 C -0.000420 0.011596 0.439362 -0.086094 0.007871 0.000008 11 H 0.000007 -0.000138 -0.026468 -0.006835 0.000247 0.000000 12 H 0.000007 -0.000094 -0.020407 0.004574 -0.000204 0.000000 13 C 0.008144 -0.077286 -0.053477 0.011792 -0.000394 -0.000212 14 H -0.000225 0.004743 -0.010273 -0.000099 0.000012 0.000002 15 H 0.000182 -0.006581 0.004105 -0.000195 0.000020 -0.000013 16 C -0.015491 0.437349 0.439564 -0.017826 -0.035905 0.003448 17 S 0.000308 -0.000131 -0.010148 -0.003505 -0.000374 0.000000 18 O -0.000079 -0.000253 -0.000656 0.004847 0.000139 0.000000 19 O -0.000004 -0.000318 -0.017283 -0.000241 0.000034 0.000000 7 8 9 10 11 12 1 C -0.041765 0.004514 -0.041579 -0.000420 0.000007 0.000007 2 C 0.356556 0.000418 0.004461 0.011596 -0.000138 -0.000094 3 C 0.004672 -0.039926 0.003797 0.439362 -0.026468 -0.020407 4 C 0.000355 0.357639 -0.037109 -0.086094 -0.006835 0.004574 5 C 0.004653 -0.042445 0.357728 0.007871 0.000247 -0.000204 6 H -0.005569 -0.000170 -0.004711 0.000008 0.000000 0.000000 7 H 0.583641 0.000016 -0.000179 -0.000133 0.000002 -0.000005 8 H 0.000016 0.582569 -0.005788 -0.009579 0.006524 0.000016 9 H -0.000179 -0.005788 0.576368 -0.000205 -0.000013 0.000002 10 C -0.000133 -0.009579 -0.000205 5.577638 0.351439 0.340474 11 H 0.000002 0.006524 -0.000013 0.351439 0.535361 -0.031863 12 H -0.000005 0.000016 0.000002 0.340474 -0.031863 0.540828 13 C -0.009298 -0.000158 0.000008 -0.042661 0.000267 0.005818 14 H 0.000043 -0.000006 0.000000 0.005524 -0.000049 0.005316 15 H 0.006599 0.000002 0.000000 0.000278 0.000001 -0.000081 16 C -0.041757 0.004759 0.000805 -0.061279 0.004851 -0.009207 17 S 0.000000 0.000174 -0.000002 0.038734 -0.009332 -0.021957 18 O 0.000000 -0.000023 -0.000005 -0.020985 0.000117 0.000882 19 O -0.000013 -0.000003 0.000000 -0.000110 0.001005 -0.000361 13 14 15 16 17 18 1 C 0.008144 -0.000225 0.000182 -0.015491 0.000308 -0.000079 2 C -0.077286 0.004743 -0.006581 0.437349 -0.000131 -0.000253 3 C -0.053477 -0.010273 0.004105 0.439564 -0.010148 -0.000656 4 C 0.011792 -0.000099 -0.000195 -0.017826 -0.003505 0.004847 5 C -0.000394 0.000012 0.000020 -0.035905 -0.000374 0.000139 6 H -0.000212 0.000002 -0.000013 0.003448 0.000000 0.000000 7 H -0.009298 0.000043 0.006599 -0.041757 0.000000 0.000000 8 H -0.000158 -0.000006 0.000002 0.004759 0.000174 -0.000023 9 H 0.000008 0.000000 0.000000 0.000805 -0.000002 -0.000005 10 C -0.042661 0.005524 0.000278 -0.061279 0.038734 -0.020985 11 H 0.000267 -0.000049 0.000001 0.004851 -0.009332 0.000117 12 H 0.005818 0.005316 -0.000081 -0.009207 -0.021957 0.000882 13 C 5.249436 0.351049 0.355468 0.500249 -0.002796 0.000233 14 H 0.351049 0.513609 -0.034662 -0.017947 -0.001676 0.000043 15 H 0.355468 -0.034662 0.521211 -0.023336 0.000128 -0.000001 16 C 0.500249 -0.017947 -0.023336 4.671021 -0.008930 -0.000840 17 S -0.002796 -0.001676 0.000128 -0.008930 14.773252 0.265012 18 O 0.000233 0.000043 -0.000001 -0.000840 0.265012 8.309475 19 O 0.019449 -0.003478 -0.000401 0.005921 0.157578 -0.038362 19 1 C -0.000004 2 C -0.000318 3 C -0.017283 4 C -0.000241 5 C 0.000034 6 H 0.000000 7 H -0.000013 8 H -0.000003 9 H 0.000000 10 C -0.000110 11 H 0.001005 12 H -0.000361 13 C 0.019449 14 H -0.003478 15 H -0.000401 16 C 0.005921 17 S 0.157578 18 O -0.038362 19 O 8.408449 Mulliken charges: 1 1 C -0.132069 2 C -0.154740 3 C 0.186139 4 C -0.153054 5 C -0.115923 6 H 0.143367 7 H 0.142180 8 H 0.141466 9 H 0.146421 10 C -0.551459 11 H 0.174879 12 H 0.186262 13 C -0.315629 14 H 0.188073 15 H 0.177277 16 C 0.164551 17 S 0.823665 18 O -0.519545 19 O -0.531861 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011298 2 C -0.012560 3 C 0.186139 4 C -0.011589 5 C 0.030497 10 C -0.190318 13 C 0.049722 16 C 0.164551 17 S 0.823665 18 O -0.519545 19 O -0.531861 Electronic spatial extent (au): = 1796.1061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9065 Y= 0.8186 Z= 2.8262 Tot= 4.1358 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0676 YY= -64.7672 ZZ= -71.7210 XY= -0.0458 XZ= -7.8924 YZ= -3.4430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7844 YY= 3.0847 ZZ= -3.8691 XY= -0.0458 XZ= -7.8924 YZ= -3.4430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9290 YYY= 7.9229 ZZZ= -1.5055 XYY= 6.2531 XXY= -11.6835 XXZ= -9.6441 XZZ= -6.6190 YZZ= 3.8849 YYZ= 4.3355 XYZ= -0.9449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1337.7241 YYYY= -550.3508 ZZZZ= -357.0449 XXXY= -1.5329 XXXZ= -33.3184 YYYX= -8.2031 YYYZ= -13.9673 ZZZX= -6.3721 ZZZY= -1.1974 XXYY= -329.9298 XXZZ= -287.0160 YYZZ= -157.3865 XXYZ= -1.3691 YYXZ= -14.1996 ZZXY= -3.7529 N-N= 6.927678773796D+02 E-N=-3.402546184893D+03 KE= 8.524910210329D+02 1\1\GINC-CX1-1-12-1\FTS\RB3LYP\6-31G(d)\C8H8O2S1\SCAN-USER-1\24-Nov-20 16\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine\\Title Card Required\\0,1\C,2.7743015474,0.122 9364772,-0.771749234\C,1.9236582855,1.1577809946,-0.5150854947\C,0.510 1138549,-0.3275917114,0.9050136264\C,1.4086471808,-1.3871621902,0.5632 05121\C,2.5064185863,-1.1689591456,-0.2253967904\H,3.6466152832,0.2687 856196,-1.4017706265\H,2.1035528732,2.1417837249,-0.9397162599\H,1.203 8382498,-2.3799765039,0.9535668045\H,3.1803543121,-1.9907832061,-0.451 5414208\C,-0.700488977,-0.6161811439,1.5520618779\H,-0.8517939736,-1.6 258845864,1.9249585531\H,-1.2439471254,0.1521945025,2.0915371592\C,-0. 1029843101,2.0378097645,0.5199360527\H,-0.8390856377,2.0663429096,1.30 89988527\H,0.0244055967,2.9581769916,-0.0417396087\C,0.7779172294,0.99 16930986,0.3423525365\S,-2.1534572255,-0.4257786892,-0.254559436\O,-1. 5458428082,-1.1859263347,-1.369849959\O,-2.0614119419,1.0800414283,-0. 3394397539\\Version=ES64L-G09RevD.01\State=1-A\HF=-858.1987471\RMSD=7. 171e-09\RMSF=1.955e-05\Dipole=1.1527423,0.2825473,1.1130989\Quadrupole =0.5165693,2.4190435,-2.9356128,0.1202195,-5.9100025,-2.3687019\PG=C01 [X(C8H8O2S1)]\\@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 52 minutes 27.4 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 15:36:53 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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,0,2.7743015474,0.1229364772,-0.771749234 C,0,1.9236582855,1.1577809946,-0.5150854947 C,0,0.5101138549,-0.3275917114,0.9050136264 C,0,1.4086471808,-1.3871621902,0.563205121 C,0,2.5064185863,-1.1689591456,-0.2253967904 H,0,3.6466152832,0.2687856196,-1.4017706265 H,0,2.1035528732,2.1417837249,-0.9397162599 H,0,1.2038382498,-2.3799765039,0.9535668045 H,0,3.1803543121,-1.9907832061,-0.4515414208 C,0,-0.700488977,-0.6161811439,1.5520618779 H,0,-0.8517939736,-1.6258845864,1.9249585531 H,0,-1.2439471254,0.1521945025,2.0915371592 C,0,-0.1029843101,2.0378097645,0.5199360527 H,0,-0.8390856377,2.0663429096,1.3089988527 H,0,0.0244055967,2.9581769916,-0.0417396087 C,0,0.7779172294,0.9916930986,0.3423525365 S,0,-2.1534572255,-0.4257786892,-0.254559436 O,0,-1.5458428082,-1.1859263347,-1.369849959 O,0,-2.0614119419,1.0800414283,-0.3394397539 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.364 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.428 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0867 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.4407 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4307 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4027 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.459 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3692 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0863 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0848 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0857 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.3791 calculate D2E/DX2 analytically ! ! R17 R(13,19) 2.3433 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.2769 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4802 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.511 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.8279 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.549 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 119.616 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.6793 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 121.3669 calculate D2E/DX2 analytically ! ! A6 A(7,2,16) 117.9438 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 119.9917 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 117.5324 calculate D2E/DX2 analytically ! ! A9 A(10,3,16) 121.4892 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.5424 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 118.2038 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.2521 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.9939 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 119.2255 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 119.7764 calculate D2E/DX2 analytically ! ! A16 A(3,10,11) 118.0029 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 121.0677 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 114.6852 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 115.8332 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 123.3496 calculate D2E/DX2 analytically ! ! A21 A(15,13,16) 120.0972 calculate D2E/DX2 analytically ! ! A22 A(15,13,19) 104.7623 calculate D2E/DX2 analytically ! ! A23 A(16,13,19) 100.1703 calculate D2E/DX2 analytically ! ! A24 A(2,16,3) 118.668 calculate D2E/DX2 analytically ! ! A25 A(2,16,13) 119.8139 calculate D2E/DX2 analytically ! ! A26 A(3,16,13) 121.2649 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 116.3886 calculate D2E/DX2 analytically ! ! A28 A(13,19,17) 115.9522 calculate D2E/DX2 analytically ! ! A29 A(14,19,17) 115.0698 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) -178.7904 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,16) 2.3852 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) 0.2374 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,16) -178.5871 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.4092 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 178.8504 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) -179.4461 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) -0.1864 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,3) -2.0467 calculate D2E/DX2 analytically ! ! D10 D(1,2,16,13) -176.3397 calculate D2E/DX2 analytically ! ! D11 D(7,2,16,3) 179.0977 calculate D2E/DX2 analytically ! ! D12 D(7,2,16,13) 4.8047 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) 170.963 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) -9.5109 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) 2.1557 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,8) -178.3182 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) 9.9122 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) 160.6745 calculate D2E/DX2 analytically ! ! D19 D(16,3,10,11) 178.2669 calculate D2E/DX2 analytically ! ! D20 D(16,3,10,12) -30.9708 calculate D2E/DX2 analytically ! ! D21 D(4,3,16,2) -0.2147 calculate D2E/DX2 analytically ! ! D22 D(4,3,16,13) 173.9921 calculate D2E/DX2 analytically ! ! D23 D(10,3,16,2) -168.8443 calculate D2E/DX2 analytically ! ! D24 D(10,3,16,13) 5.3625 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,1) -1.9107 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) 178.8337 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,1) 178.5728 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) -0.6828 calculate D2E/DX2 analytically ! ! D29 D(14,13,16,2) -165.2803 calculate D2E/DX2 analytically ! ! D30 D(14,13,16,3) 20.5784 calculate D2E/DX2 analytically ! ! D31 D(15,13,16,2) 4.5856 calculate D2E/DX2 analytically ! ! D32 D(15,13,16,3) -169.5557 calculate D2E/DX2 analytically ! ! D33 D(19,13,16,2) 118.3639 calculate D2E/DX2 analytically ! ! D34 D(19,13,16,3) -55.7774 calculate D2E/DX2 analytically ! ! D35 D(15,13,19,17) 152.2511 calculate D2E/DX2 analytically ! ! D36 D(16,13,19,17) 27.2119 calculate D2E/DX2 analytically ! ! D37 D(18,17,19,13) -86.3447 calculate D2E/DX2 analytically ! ! D38 D(18,17,19,14) -116.2815 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 2.774302 0.122936 -0.771749 2 6 0 1.923658 1.157781 -0.515085 3 6 0 0.510114 -0.327592 0.905014 4 6 0 1.408647 -1.387162 0.563205 5 6 0 2.506419 -1.168959 -0.225397 6 1 0 3.646615 0.268786 -1.401771 7 1 0 2.103553 2.141784 -0.939716 8 1 0 1.203838 -2.379977 0.953567 9 1 0 3.180354 -1.990783 -0.451541 10 6 0 -0.700489 -0.616181 1.552062 11 1 0 -0.851794 -1.625885 1.924959 12 1 0 -1.243947 0.152195 2.091537 13 6 0 -0.102984 2.037810 0.519936 14 1 0 -0.839086 2.066343 1.308999 15 1 0 0.024406 2.958177 -0.041740 16 6 0 0.777917 0.991693 0.342353 17 16 0 -2.153457 -0.425779 -0.254559 18 8 0 -1.545843 -1.185926 -1.369850 19 8 0 -2.061412 1.080041 -0.339440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363955 0.000000 3 C 2.853253 2.494218 0.000000 4 C 2.434648 2.811527 1.430694 0.000000 5 C 1.428025 2.416040 2.443555 1.369163 0.000000 6 H 1.085878 2.131925 3.938853 3.407608 2.179682 7 H 2.133978 1.086708 3.469855 3.898093 3.410802 8 H 3.421643 3.897539 2.167001 1.086282 2.133831 9 H 2.176057 3.390690 3.425877 2.129088 1.086612 10 C 4.245063 3.782352 1.402681 2.453712 3.707989 11 H 4.845532 4.626634 2.140244 2.649708 4.013776 12 H 4.934125 4.223673 2.171350 3.426613 4.602051 13 C 3.689711 2.439877 2.473722 3.743973 4.200937 14 H 4.600316 3.433005 2.777493 4.187506 4.900403 15 H 4.016644 2.659444 3.453770 4.600441 4.819478 16 C 2.445713 1.440662 1.459047 2.470941 2.824619 17 S 4.985116 4.381599 2.906692 3.779098 4.718857 18 O 4.553514 4.273292 3.184133 3.536412 4.210806 19 O 4.948441 3.989697 3.184783 4.352375 5.092748 6 7 8 9 10 6 H 0.000000 7 H 2.470356 0.000000 8 H 4.304732 4.984007 0.000000 9 H 2.495193 4.298363 2.456098 0.000000 10 C 5.329691 4.655962 2.663763 4.578745 0.000000 11 H 5.906995 5.579943 2.395387 4.694584 1.086944 12 H 6.011189 4.934847 3.701151 5.534803 1.084796 13 C 4.569672 2.647679 4.627381 5.287120 2.909633 14 H 5.540848 3.704259 4.906081 5.976259 2.697077 15 H 4.711997 2.407429 5.556760 5.883890 3.980165 16 C 3.434238 2.173412 3.452991 3.911155 2.496866 17 S 5.953096 5.018361 4.068156 5.562157 2.326209 18 O 5.392479 4.957495 3.792726 4.881396 3.094641 19 O 5.862445 4.339880 4.930056 6.076071 2.882197 11 12 13 14 15 11 H 0.000000 12 H 1.828414 0.000000 13 C 3.994679 2.706893 0.000000 14 H 3.743276 2.107188 1.079481 0.000000 15 H 5.064509 3.746081 1.085718 1.834524 0.000000 16 C 3.465878 2.802203 1.379088 2.168865 2.140646 17 S 2.808003 2.581750 3.297507 3.222260 4.029831 18 O 3.395737 3.723293 4.005697 4.272352 4.626354 19 O 3.729975 2.727416 2.343349 2.276889 2.822526 16 17 18 19 16 C 0.000000 17 S 3.310360 0.000000 18 O 3.615733 1.480166 0.000000 19 O 2.921376 1.511017 2.542079 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 2.794428 0.143723 -0.758443 2 6 0 1.932526 1.176567 -0.533203 3 6 0 0.524853 -0.285471 0.916632 4 6 0 1.435373 -1.344752 0.607179 5 6 0 2.535616 -1.136269 -0.180607 6 1 0 3.668986 0.281773 -1.387108 7 1 0 2.105563 2.151053 -0.981946 8 1 0 1.237707 -2.329164 1.021752 9 1 0 3.218623 -1.957091 -0.381798 10 6 0 -0.686721 -0.569028 1.564089 11 1 0 -0.830623 -1.570255 1.961936 12 1 0 -1.240582 0.207651 2.080605 13 6 0 -0.108382 2.063275 0.467518 14 1 0 -0.849320 2.104929 1.251454 15 1 0 0.013557 2.970132 -0.116883 16 6 0 0.783420 1.021481 0.321789 17 16 0 -2.130846 -0.438975 -0.254933 18 8 0 -1.509545 -1.221565 -1.346917 19 8 0 -2.052586 1.064992 -0.377933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6519719 0.7846155 0.6832022 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 692.7678773796 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.68D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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. Keep R1 ints in memory in canonical form, NReq=151356049. 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(RB3LYP) = -858.198747117 A.U. after 1 cycles NFock= 1 Conv=0.62D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 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. Keep R1 ints in memory in canonical form, NReq=151239603. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 3.79D+02 1.24D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 5.89D+01 1.34D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 9.79D-01 1.53D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 4.17D-03 1.20D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 7.86D-06 4.04D-04. 53 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.19D-08 1.48D-05. 5 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.00D-11 2.69D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 6.86D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 346 with 60 vectors. Isotropic polarizability for W= 0.000000 117.81 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) (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) (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) (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) (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) (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 -- -89.01804 -19.15014 -19.13053 -10.23279 -10.22723 Alpha occ. eigenvalues -- -10.22022 -10.21352 -10.21282 -10.21148 -10.20659 Alpha occ. eigenvalues -- -10.20612 -8.05728 -6.02146 -6.02027 -6.01617 Alpha occ. eigenvalues -- -1.06032 -0.97058 -0.87949 -0.80104 -0.78960 Alpha occ. eigenvalues -- -0.71751 -0.67457 -0.61315 -0.60428 -0.57490 Alpha occ. eigenvalues -- -0.52225 -0.50378 -0.48188 -0.44680 -0.44290 Alpha occ. eigenvalues -- -0.44034 -0.43139 -0.42304 -0.41723 -0.41168 Alpha occ. eigenvalues -- -0.37693 -0.36897 -0.35534 -0.31796 -0.30095 Alpha occ. eigenvalues -- -0.28761 -0.27987 -0.26284 -0.21385 Alpha virt. eigenvalues -- -0.09798 -0.04511 0.00721 0.03427 0.08505 Alpha virt. eigenvalues -- 0.09298 0.09936 0.10203 0.11158 0.13957 Alpha virt. eigenvalues -- 0.15233 0.15853 0.16565 0.19025 0.20901 Alpha virt. eigenvalues -- 0.23901 0.26265 0.30014 0.30556 0.31765 Alpha virt. eigenvalues -- 0.33330 0.37689 0.38371 0.40674 0.44476 Alpha virt. eigenvalues -- 0.47197 0.48229 0.48541 0.50612 0.52084 Alpha virt. eigenvalues -- 0.55609 0.56059 0.57477 0.58681 0.59153 Alpha virt. eigenvalues -- 0.61165 0.61349 0.62294 0.62628 0.65186 Alpha virt. eigenvalues -- 0.65653 0.67403 0.69135 0.70843 0.77933 Alpha virt. eigenvalues -- 0.79740 0.81219 0.81280 0.82386 0.82704 Alpha virt. eigenvalues -- 0.83207 0.85406 0.86278 0.88150 0.89521 Alpha virt. eigenvalues -- 0.92318 0.93080 0.94321 0.96917 0.99581 Alpha virt. eigenvalues -- 1.00806 1.01938 1.02882 1.04948 1.06532 Alpha virt. eigenvalues -- 1.09397 1.10298 1.12938 1.16148 1.18235 Alpha virt. eigenvalues -- 1.18717 1.20881 1.23870 1.26917 1.30933 Alpha virt. eigenvalues -- 1.33423 1.36165 1.37839 1.43311 1.44144 Alpha virt. eigenvalues -- 1.46738 1.47642 1.49065 1.52412 1.65660 Alpha virt. eigenvalues -- 1.71802 1.73990 1.75449 1.80928 1.81304 Alpha virt. eigenvalues -- 1.82884 1.84044 1.85264 1.87296 1.89215 Alpha virt. eigenvalues -- 1.91457 1.92663 1.93593 1.94671 1.97252 Alpha virt. eigenvalues -- 1.98353 2.02671 2.05529 2.07646 2.07960 Alpha virt. eigenvalues -- 2.10051 2.15085 2.18119 2.20347 2.22873 Alpha virt. eigenvalues -- 2.23643 2.27384 2.29441 2.32368 2.33905 Alpha virt. eigenvalues -- 2.37330 2.50236 2.54070 2.59439 2.61869 Alpha virt. eigenvalues -- 2.63663 2.70697 2.71585 2.76042 2.79160 Alpha virt. eigenvalues -- 2.81152 2.81282 2.94479 3.12739 3.37227 Alpha virt. eigenvalues -- 3.69614 3.89967 3.96235 4.07533 4.11814 Alpha virt. eigenvalues -- 4.16380 4.21578 4.27367 4.37767 4.40986 Alpha virt. eigenvalues -- 4.71716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.885258 0.559035 -0.037188 -0.024135 0.476520 0.358980 2 C 0.559035 5.008753 -0.023567 -0.058710 -0.024676 -0.036415 3 C -0.037188 -0.023567 4.718006 0.455674 -0.012707 0.000781 4 C -0.024135 -0.058710 0.455674 4.997698 0.550956 0.004270 5 C 0.476520 -0.024676 -0.012707 0.550956 4.875333 -0.040883 6 H 0.358980 -0.036415 0.000781 0.004270 -0.040883 0.577116 7 H -0.041765 0.356556 0.004672 0.000355 0.004653 -0.005569 8 H 0.004514 0.000418 -0.039926 0.357639 -0.042445 -0.000170 9 H -0.041579 0.004461 0.003797 -0.037109 0.357728 -0.004711 10 C -0.000420 0.011596 0.439362 -0.086094 0.007871 0.000008 11 H 0.000007 -0.000138 -0.026468 -0.006835 0.000247 0.000000 12 H 0.000007 -0.000094 -0.020407 0.004574 -0.000204 0.000000 13 C 0.008144 -0.077286 -0.053477 0.011792 -0.000394 -0.000212 14 H -0.000225 0.004743 -0.010273 -0.000099 0.000012 0.000002 15 H 0.000182 -0.006581 0.004105 -0.000195 0.000020 -0.000013 16 C -0.015491 0.437349 0.439564 -0.017826 -0.035905 0.003448 17 S 0.000308 -0.000131 -0.010148 -0.003505 -0.000374 0.000000 18 O -0.000079 -0.000253 -0.000656 0.004848 0.000139 0.000000 19 O -0.000004 -0.000318 -0.017283 -0.000241 0.000034 0.000000 7 8 9 10 11 12 1 C -0.041765 0.004514 -0.041579 -0.000420 0.000007 0.000007 2 C 0.356556 0.000418 0.004461 0.011596 -0.000138 -0.000094 3 C 0.004672 -0.039926 0.003797 0.439362 -0.026468 -0.020407 4 C 0.000355 0.357639 -0.037109 -0.086094 -0.006835 0.004574 5 C 0.004653 -0.042445 0.357728 0.007871 0.000247 -0.000204 6 H -0.005569 -0.000170 -0.004711 0.000008 0.000000 0.000000 7 H 0.583641 0.000016 -0.000179 -0.000133 0.000002 -0.000005 8 H 0.000016 0.582569 -0.005788 -0.009579 0.006524 0.000016 9 H -0.000179 -0.005788 0.576368 -0.000205 -0.000013 0.000002 10 C -0.000133 -0.009579 -0.000205 5.577638 0.351439 0.340474 11 H 0.000002 0.006524 -0.000013 0.351439 0.535361 -0.031863 12 H -0.000005 0.000016 0.000002 0.340474 -0.031863 0.540828 13 C -0.009298 -0.000158 0.000008 -0.042661 0.000267 0.005818 14 H 0.000043 -0.000006 0.000000 0.005524 -0.000049 0.005316 15 H 0.006599 0.000002 0.000000 0.000278 0.000001 -0.000081 16 C -0.041757 0.004759 0.000805 -0.061279 0.004851 -0.009207 17 S 0.000000 0.000174 -0.000002 0.038734 -0.009332 -0.021957 18 O 0.000000 -0.000023 -0.000005 -0.020985 0.000117 0.000882 19 O -0.000013 -0.000003 0.000000 -0.000110 0.001005 -0.000361 13 14 15 16 17 18 1 C 0.008144 -0.000225 0.000182 -0.015491 0.000308 -0.000079 2 C -0.077286 0.004743 -0.006581 0.437349 -0.000131 -0.000253 3 C -0.053477 -0.010273 0.004105 0.439564 -0.010148 -0.000656 4 C 0.011792 -0.000099 -0.000195 -0.017826 -0.003505 0.004848 5 C -0.000394 0.000012 0.000020 -0.035905 -0.000374 0.000139 6 H -0.000212 0.000002 -0.000013 0.003448 0.000000 0.000000 7 H -0.009298 0.000043 0.006599 -0.041757 0.000000 0.000000 8 H -0.000158 -0.000006 0.000002 0.004759 0.000174 -0.000023 9 H 0.000008 0.000000 0.000000 0.000805 -0.000002 -0.000005 10 C -0.042661 0.005524 0.000278 -0.061279 0.038734 -0.020985 11 H 0.000267 -0.000049 0.000001 0.004851 -0.009332 0.000117 12 H 0.005818 0.005316 -0.000081 -0.009207 -0.021957 0.000882 13 C 5.249437 0.351049 0.355468 0.500248 -0.002796 0.000233 14 H 0.351049 0.513609 -0.034662 -0.017947 -0.001676 0.000043 15 H 0.355468 -0.034662 0.521211 -0.023336 0.000128 -0.000001 16 C 0.500248 -0.017947 -0.023336 4.671022 -0.008930 -0.000840 17 S -0.002796 -0.001676 0.000128 -0.008930 14.773252 0.265012 18 O 0.000233 0.000043 -0.000001 -0.000840 0.265012 8.309474 19 O 0.019449 -0.003478 -0.000401 0.005921 0.157578 -0.038362 19 1 C -0.000004 2 C -0.000318 3 C -0.017283 4 C -0.000241 5 C 0.000034 6 H 0.000000 7 H -0.000013 8 H -0.000003 9 H 0.000000 10 C -0.000110 11 H 0.001005 12 H -0.000361 13 C 0.019449 14 H -0.003478 15 H -0.000401 16 C 0.005921 17 S 0.157578 18 O -0.038362 19 O 8.408449 Mulliken charges: 1 1 C -0.132069 2 C -0.154741 3 C 0.186139 4 C -0.153054 5 C -0.115923 6 H 0.143367 7 H 0.142180 8 H 0.141466 9 H 0.146421 10 C -0.551459 11 H 0.174879 12 H 0.186262 13 C -0.315630 14 H 0.188074 15 H 0.177278 16 C 0.164551 17 S 0.823665 18 O -0.519544 19 O -0.531861 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011298 2 C -0.012560 3 C 0.186139 4 C -0.011589 5 C 0.030498 10 C -0.190318 13 C 0.049721 16 C 0.164551 17 S 0.823665 18 O -0.519544 19 O -0.531861 APT charges: 1 1 C -0.072159 2 C 0.035693 3 C 0.187882 4 C -0.138481 5 C 0.164253 6 H 0.022135 7 H 0.024140 8 H 0.021752 9 H 0.021259 10 C -0.282365 11 H 0.036913 12 H 0.041444 13 C 0.151710 14 H 0.053377 15 H 0.036056 16 C -0.159737 17 S 0.783273 18 O -0.472351 19 O -0.454793 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.050024 2 C 0.059833 3 C 0.187882 4 C -0.116730 5 C 0.185512 10 C -0.204008 13 C 0.241143 16 C -0.159737 17 S 0.783273 18 O -0.472351 19 O -0.454793 Electronic spatial extent (au): = 1796.1061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9064 Y= 0.8186 Z= 2.8262 Tot= 4.1358 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0676 YY= -64.7672 ZZ= -71.7210 XY= -0.0458 XZ= -7.8923 YZ= -3.4430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7844 YY= 3.0847 ZZ= -3.8691 XY= -0.0458 XZ= -7.8923 YZ= -3.4430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9290 YYY= 7.9229 ZZZ= -1.5055 XYY= 6.2531 XXY= -11.6835 XXZ= -9.6441 XZZ= -6.6190 YZZ= 3.8849 YYZ= 4.3355 XYZ= -0.9449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1337.7239 YYYY= -550.3508 ZZZZ= -357.0449 XXXY= -1.5329 XXXZ= -33.3184 YYYX= -8.2031 YYYZ= -13.9673 ZZZX= -6.3721 ZZZY= -1.1974 XXYY= -329.9298 XXZZ= -287.0160 YYZZ= -157.3864 XXYZ= -1.3690 YYXZ= -14.1996 ZZXY= -3.7529 N-N= 6.927678773796D+02 E-N=-3.402546180472D+03 KE= 8.524910184326D+02 Exact polarizability: 154.377 -0.362 120.343 -12.963 -5.127 78.697 Approx polarizability: 295.600 0.216 250.760 -19.462 -3.686 145.321 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 --- -200.4223 -3.1274 -1.8748 0.0016 0.0024 0.0028 Low frequencies --- 5.0507 68.8225 79.5763 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 47.2358389 20.7354507 16.7784636 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 -- -200.4223 68.8223 79.5760 Red. masses -- 7.3165 7.7433 6.2983 Frc consts -- 0.1732 0.0216 0.0235 IR Inten -- 20.5359 4.1564 1.1619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.22 0.11 0.17 0.08 -0.03 0.03 2 6 0.08 0.01 0.01 0.18 0.09 0.13 -0.04 -0.09 -0.14 3 6 0.03 0.03 0.07 0.03 -0.02 -0.12 0.05 -0.04 -0.01 4 6 0.02 -0.01 0.00 0.05 0.00 -0.12 0.18 0.01 0.17 5 6 -0.03 -0.03 -0.03 0.15 0.07 0.03 0.21 0.03 0.21 6 1 -0.01 -0.05 -0.07 0.31 0.17 0.31 0.08 -0.02 0.03 7 1 0.11 0.02 0.03 0.22 0.12 0.22 -0.12 -0.13 -0.26 8 1 0.01 0.00 0.01 0.01 -0.03 -0.22 0.27 0.05 0.30 9 1 -0.06 -0.05 -0.07 0.18 0.09 0.06 0.32 0.08 0.37 10 6 0.23 0.06 0.29 0.01 -0.04 -0.15 0.06 -0.06 -0.01 11 1 0.18 0.06 0.27 0.01 -0.06 -0.20 0.10 -0.05 0.04 12 1 0.03 0.09 0.01 0.08 -0.06 -0.04 0.00 -0.06 -0.09 13 6 0.29 0.18 0.17 0.05 0.00 -0.05 -0.02 -0.07 -0.10 14 1 -0.03 0.03 -0.13 -0.02 -0.05 -0.12 0.08 -0.02 -0.02 15 1 0.46 0.24 0.30 0.10 0.03 0.01 -0.07 -0.10 -0.17 16 6 0.07 0.08 0.06 0.07 0.01 -0.02 -0.02 -0.07 -0.11 17 16 -0.12 -0.05 -0.12 -0.13 0.02 0.07 -0.07 0.00 -0.02 18 8 -0.04 -0.03 -0.07 -0.41 -0.20 0.07 -0.12 0.22 -0.20 19 8 -0.29 -0.13 -0.12 0.05 0.00 -0.10 -0.16 0.02 0.20 4 5 6 A A A Frequencies -- 128.9432 209.7074 231.5140 Red. masses -- 6.5540 7.0233 4.8949 Frc consts -- 0.0642 0.1820 0.1546 IR Inten -- 5.5894 7.5435 10.1408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.02 -0.14 -0.07 -0.07 -0.08 0.02 0.00 0.07 2 6 -0.17 -0.01 -0.08 0.04 0.02 -0.02 0.08 0.04 0.13 3 6 0.06 -0.03 0.13 -0.03 0.13 -0.01 0.05 0.06 0.10 4 6 0.15 0.03 0.16 -0.05 0.10 0.12 -0.05 0.00 -0.03 5 6 0.04 0.06 0.03 -0.08 -0.01 0.04 -0.11 -0.05 -0.11 6 1 -0.26 0.02 -0.29 -0.13 -0.17 -0.18 0.06 0.01 0.12 7 1 -0.29 -0.03 -0.16 0.09 -0.01 -0.06 0.16 0.06 0.21 8 1 0.28 0.05 0.27 -0.08 0.14 0.19 -0.12 -0.01 -0.09 9 1 0.10 0.10 0.03 -0.13 -0.05 0.07 -0.24 -0.11 -0.28 10 6 0.08 -0.07 0.13 -0.18 0.08 -0.25 0.13 0.08 0.23 11 1 0.07 -0.09 0.09 -0.11 0.09 -0.18 0.15 0.10 0.30 12 1 -0.02 -0.09 0.05 -0.24 0.05 -0.27 0.05 0.11 0.10 13 6 -0.05 -0.05 0.17 0.17 0.19 0.13 -0.15 -0.05 -0.22 14 1 0.05 -0.06 0.26 0.18 0.19 0.14 -0.11 0.06 -0.18 15 1 -0.12 -0.04 0.17 0.20 0.20 0.15 -0.24 -0.16 -0.39 16 6 -0.03 -0.02 0.10 0.08 0.12 0.05 0.01 0.03 0.03 17 16 -0.02 0.07 -0.09 0.10 -0.14 0.02 0.03 -0.05 -0.02 18 8 -0.20 -0.12 -0.05 -0.18 -0.06 -0.20 -0.14 0.06 -0.19 19 8 0.30 0.05 -0.16 0.09 -0.12 0.19 0.12 -0.04 0.09 7 8 9 A A A Frequencies -- 293.7395 374.0891 387.6847 Red. masses -- 4.3015 13.1733 2.6265 Frc consts -- 0.2187 1.0862 0.2326 IR Inten -- 4.4774 29.8972 3.7028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.15 -0.07 0.00 0.09 0.03 -0.03 0.00 2 6 0.12 0.04 0.17 -0.13 -0.04 -0.01 0.06 0.02 -0.03 3 6 0.10 0.01 0.11 0.03 -0.06 0.00 0.06 0.03 -0.04 4 6 0.16 0.05 0.18 -0.04 -0.11 -0.05 0.02 -0.02 0.01 5 6 -0.03 -0.04 -0.12 0.01 -0.04 0.06 0.00 -0.03 -0.01 6 1 -0.18 -0.09 -0.32 -0.06 0.05 0.10 0.05 -0.06 0.02 7 1 0.18 0.07 0.26 -0.18 -0.07 -0.09 0.11 0.02 -0.02 8 1 0.24 0.07 0.27 -0.09 -0.11 -0.10 -0.01 0.00 0.03 9 1 -0.12 -0.08 -0.26 0.09 0.02 0.08 -0.01 -0.04 -0.03 10 6 -0.06 -0.06 -0.15 0.06 0.00 0.03 0.00 0.23 -0.04 11 1 -0.09 -0.10 -0.27 -0.08 -0.02 -0.08 -0.08 0.33 0.18 12 1 -0.05 -0.12 -0.05 0.17 0.02 0.13 0.08 0.36 -0.17 13 6 -0.06 -0.06 -0.10 -0.05 0.01 0.06 -0.12 -0.17 0.17 14 1 -0.18 -0.06 -0.22 -0.28 -0.09 -0.15 0.02 -0.42 0.31 15 1 -0.07 -0.11 -0.18 0.16 0.11 0.25 -0.38 -0.04 0.32 16 6 0.10 0.02 0.14 -0.11 -0.03 0.01 0.06 0.00 -0.04 17 16 -0.02 0.02 0.02 0.38 0.04 0.22 -0.02 -0.02 -0.01 18 8 0.00 0.02 0.03 -0.25 0.11 -0.19 0.00 0.00 -0.01 19 8 -0.15 0.03 -0.08 -0.28 0.00 -0.39 -0.04 0.00 -0.02 10 11 12 A A A Frequencies -- 425.1844 478.0167 482.1580 Red. masses -- 2.5011 3.0370 8.8972 Frc consts -- 0.2664 0.4089 1.2187 IR Inten -- 2.2708 8.2445 7.2527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.04 0.03 0.00 0.01 -0.04 0.00 0.15 2 6 0.06 0.00 -0.05 -0.06 -0.05 -0.09 -0.11 -0.03 0.05 3 6 0.03 0.13 -0.05 0.09 0.05 0.15 0.10 -0.03 -0.01 4 6 -0.06 0.06 0.01 -0.08 -0.03 -0.15 0.12 -0.09 0.05 5 6 -0.03 -0.08 0.05 0.08 0.03 0.08 0.00 -0.12 -0.11 6 1 0.03 -0.15 0.06 -0.09 -0.05 -0.18 0.04 0.15 0.29 7 1 0.18 -0.05 -0.11 -0.29 -0.16 -0.42 0.00 -0.02 0.11 8 1 -0.18 0.11 0.07 -0.28 -0.12 -0.46 0.08 -0.06 0.10 9 1 -0.07 -0.12 0.10 0.03 0.00 0.04 -0.03 -0.10 -0.30 10 6 0.13 -0.15 -0.02 -0.02 0.03 -0.04 0.10 0.06 -0.06 11 1 0.35 -0.29 -0.29 -0.09 -0.01 -0.16 -0.05 0.11 0.02 12 1 -0.03 -0.40 0.21 -0.01 0.00 0.03 0.05 0.16 -0.28 13 6 -0.12 0.03 0.05 -0.02 -0.04 -0.03 -0.06 0.10 -0.01 14 1 -0.05 -0.20 0.13 0.01 0.07 0.00 0.07 0.31 0.12 15 1 -0.33 0.13 0.16 -0.19 -0.18 -0.28 0.01 0.03 -0.10 16 6 0.01 0.14 -0.05 0.15 0.07 0.23 -0.15 0.00 -0.05 17 16 0.00 0.02 -0.01 -0.01 0.00 -0.03 0.14 0.11 -0.16 18 8 0.00 -0.01 0.02 -0.01 -0.04 0.00 -0.05 -0.37 0.04 19 8 -0.01 0.02 -0.01 -0.06 0.02 0.02 -0.21 0.19 0.27 13 14 15 A A A Frequencies -- 506.0955 526.6442 596.6511 Red. masses -- 3.5760 4.6682 6.2627 Frc consts -- 0.5397 0.7628 1.3136 IR Inten -- 4.2465 1.9444 2.4505 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.09 0.08 -0.01 -0.01 0.20 -0.23 0.12 0.12 2 6 0.00 -0.02 -0.16 -0.16 -0.06 -0.02 -0.01 0.29 -0.10 3 6 0.01 0.05 0.20 0.16 0.02 0.04 0.14 -0.07 -0.05 4 6 -0.01 0.10 0.10 0.13 -0.06 0.04 -0.10 -0.25 0.15 5 6 -0.14 0.06 -0.12 0.02 -0.15 -0.12 -0.24 0.08 0.13 6 1 0.32 0.07 0.27 0.03 0.15 0.30 -0.17 -0.16 0.14 7 1 -0.09 0.00 -0.15 -0.12 -0.12 -0.14 -0.06 0.27 -0.16 8 1 -0.02 0.04 -0.06 -0.05 -0.06 -0.05 -0.15 -0.25 0.10 9 1 -0.38 -0.08 -0.36 -0.09 -0.17 -0.43 -0.10 0.24 -0.06 10 6 -0.11 -0.08 0.02 0.07 0.04 -0.17 0.16 -0.02 -0.12 11 1 -0.02 -0.13 -0.07 0.02 0.09 -0.05 0.17 -0.03 -0.16 12 1 -0.26 -0.20 0.04 0.07 0.11 -0.28 0.15 -0.04 -0.10 13 6 0.09 -0.09 0.03 -0.03 0.17 0.04 0.13 -0.12 -0.07 14 1 0.27 -0.13 0.20 0.09 0.38 0.15 0.06 -0.13 -0.14 15 1 -0.06 -0.08 0.02 -0.04 0.04 -0.16 0.15 -0.13 -0.09 16 6 0.02 -0.09 -0.10 -0.09 0.07 0.03 0.15 -0.02 -0.05 17 16 0.02 0.01 0.00 -0.09 -0.05 0.05 -0.01 0.01 0.00 18 8 -0.02 -0.01 0.00 0.04 0.13 0.01 0.01 0.01 0.01 19 8 -0.04 0.01 -0.03 0.08 -0.07 -0.10 0.01 -0.01 0.02 16 17 18 A A A Frequencies -- 702.5564 762.8260 764.4076 Red. masses -- 1.1195 2.3661 3.9220 Frc consts -- 0.3256 0.8112 1.3502 IR Inten -- 23.2362 7.1921 3.7694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.04 -0.02 -0.06 -0.09 -0.02 -0.01 2 6 0.01 0.01 0.00 0.09 0.07 0.05 -0.11 -0.12 0.17 3 6 0.00 0.00 0.01 0.07 0.00 0.16 0.10 0.15 0.03 4 6 -0.02 -0.02 -0.03 0.01 -0.07 -0.01 -0.07 0.21 -0.06 5 6 0.00 0.01 0.01 0.09 0.02 0.10 0.00 0.05 0.06 6 1 0.12 0.05 0.18 -0.18 -0.13 -0.29 -0.11 0.15 0.01 7 1 0.19 0.10 0.27 0.11 0.05 0.02 -0.13 -0.04 0.36 8 1 0.08 0.02 0.11 -0.31 -0.23 -0.54 -0.28 0.21 -0.16 9 1 0.13 0.07 0.20 -0.10 -0.06 -0.26 -0.11 -0.04 0.10 10 6 0.00 -0.01 0.01 -0.04 -0.04 0.00 0.14 0.07 -0.11 11 1 0.01 -0.01 0.01 -0.03 0.03 0.19 0.35 0.01 -0.21 12 1 -0.03 -0.01 -0.03 -0.21 -0.01 -0.23 0.13 -0.06 0.07 13 6 0.02 0.02 0.03 -0.02 0.06 0.00 0.10 -0.15 -0.01 14 1 0.41 0.28 0.40 0.13 0.03 0.15 0.16 -0.03 0.03 15 1 -0.34 -0.22 -0.41 -0.06 0.13 0.09 0.36 -0.15 0.05 16 6 0.01 0.00 0.00 -0.10 -0.02 -0.17 -0.07 -0.18 -0.06 17 16 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 19 8 -0.03 0.01 -0.03 0.00 0.00 -0.01 -0.01 0.01 0.00 19 20 21 A A A Frequencies -- 774.0459 836.1987 873.0611 Red. masses -- 1.5565 1.2503 1.4375 Frc consts -- 0.5495 0.5151 0.6456 IR Inten -- 6.4068 1.7650 1.3162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.05 0.00 0.01 0.05 0.02 0.01 0.05 2 6 -0.02 0.01 -0.06 0.02 0.03 0.05 0.04 0.02 0.07 3 6 0.08 0.02 0.14 0.00 0.00 -0.02 0.04 0.03 0.08 4 6 -0.02 -0.06 -0.05 0.02 -0.02 0.00 -0.05 -0.02 -0.10 5 6 0.02 -0.02 -0.02 0.02 -0.01 -0.01 -0.03 -0.03 -0.06 6 1 0.23 0.12 0.35 -0.22 -0.08 -0.28 -0.17 -0.05 -0.22 7 1 0.23 0.11 0.27 -0.15 -0.06 -0.21 -0.25 -0.12 -0.34 8 1 0.12 -0.01 0.12 0.07 0.00 0.09 0.32 0.14 0.47 9 1 0.25 0.10 0.26 -0.01 -0.01 -0.13 0.23 0.10 0.33 10 6 -0.04 0.05 0.00 -0.03 0.07 0.04 0.00 -0.02 -0.02 11 1 -0.24 -0.07 -0.37 -0.19 -0.11 -0.47 0.06 0.03 0.14 12 1 0.06 -0.05 0.26 0.25 -0.07 0.57 -0.24 -0.02 -0.30 13 6 -0.01 0.01 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.01 14 1 -0.21 -0.15 -0.20 0.21 0.08 0.19 0.06 -0.05 0.03 15 1 0.13 0.14 0.21 -0.07 -0.02 -0.06 0.00 0.04 0.06 16 6 -0.02 0.01 -0.04 -0.01 -0.02 -0.05 -0.02 -0.01 -0.04 17 16 -0.01 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 0.01 0.01 19 8 0.02 -0.02 0.02 0.00 0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 881.9317 920.4518 959.0226 Red. masses -- 3.8672 1.6612 1.2743 Frc consts -- 1.7722 0.8292 0.6905 IR Inten -- 0.9730 128.1678 32.8817 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 -0.14 -0.01 -0.02 -0.01 0.00 -0.01 0.02 2 6 0.07 -0.11 0.03 0.01 0.02 -0.01 0.00 0.00 -0.01 3 6 0.08 -0.08 0.02 0.04 0.00 0.01 0.03 -0.01 0.03 4 6 -0.09 -0.08 0.06 0.00 0.00 0.01 -0.01 0.01 -0.01 5 6 -0.18 0.18 0.05 -0.01 0.00 -0.03 -0.01 0.00 -0.01 6 1 0.21 -0.22 -0.22 0.10 -0.01 0.15 -0.07 -0.06 -0.08 7 1 -0.11 -0.09 0.00 -0.02 -0.01 -0.10 0.04 0.01 0.02 8 1 0.11 -0.10 0.10 -0.03 -0.01 -0.03 0.01 0.02 0.02 9 1 -0.25 0.09 0.21 0.10 0.06 0.11 0.04 0.03 0.06 10 6 0.14 0.01 -0.09 -0.06 -0.03 -0.02 -0.06 -0.03 -0.06 11 1 -0.15 0.01 -0.23 0.29 0.07 0.40 0.29 0.09 0.40 12 1 0.39 0.15 -0.04 0.26 0.01 0.27 0.39 0.05 0.34 13 6 -0.12 0.10 0.06 -0.06 0.00 -0.05 0.06 0.04 0.08 14 1 -0.16 0.39 0.03 0.25 0.22 0.24 -0.34 -0.14 -0.29 15 1 0.09 0.02 -0.03 0.40 0.20 0.35 -0.30 -0.16 -0.31 16 6 -0.12 -0.03 0.02 0.04 0.00 0.03 -0.02 -0.02 -0.04 17 16 -0.01 -0.01 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.03 -0.03 -0.05 0.00 -0.01 -0.02 19 8 0.01 0.00 0.00 -0.01 0.13 -0.03 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 972.0244 988.1291 1000.7242 Red. masses -- 1.3488 1.7555 1.3076 Frc consts -- 0.7508 1.0099 0.7715 IR Inten -- 4.0538 2.1419 0.6665 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.07 0.02 0.01 -0.03 0.05 0.03 0.06 2 6 -0.05 -0.02 -0.09 0.06 0.13 -0.06 -0.03 -0.01 -0.04 3 6 0.01 0.00 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 -0.07 -0.01 0.03 0.00 0.04 0.01 0.06 5 6 0.03 0.01 0.05 0.04 -0.11 0.01 -0.05 -0.03 -0.09 6 1 -0.27 -0.15 -0.39 0.07 -0.06 0.01 -0.26 -0.11 -0.40 7 1 0.36 0.17 0.46 -0.02 0.12 -0.15 0.17 0.09 0.26 8 1 0.23 0.11 0.34 -0.15 0.08 0.06 -0.26 -0.11 -0.36 9 1 -0.20 -0.10 -0.30 0.00 -0.16 0.08 0.35 0.16 0.51 10 6 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.01 11 1 0.01 0.01 0.05 0.06 -0.03 -0.08 0.00 -0.01 -0.04 12 1 -0.01 0.01 -0.04 -0.11 -0.05 0.00 -0.06 -0.02 -0.02 13 6 -0.02 -0.01 -0.01 -0.05 -0.07 0.10 -0.01 -0.01 -0.01 14 1 0.01 0.07 0.01 -0.26 0.55 -0.12 0.04 0.03 0.04 15 1 0.14 0.02 0.07 0.47 -0.36 -0.24 0.05 0.01 0.03 16 6 0.01 0.00 0.02 -0.06 -0.06 0.01 0.00 0.00 0.00 17 16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1004.4653 1022.0247 1060.3548 Red. masses -- 1.7351 3.0754 1.7278 Frc consts -- 1.0314 1.8926 1.1446 IR Inten -- 0.5136 21.2432 1.6915 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 -0.07 -0.01 -0.02 0.01 -0.08 -0.09 0.08 2 6 -0.03 -0.04 0.03 0.00 -0.01 0.01 0.05 -0.06 -0.01 3 6 -0.03 0.07 -0.02 0.00 0.00 -0.02 0.00 0.01 -0.01 4 6 -0.02 -0.16 0.05 0.01 0.01 0.01 0.07 -0.01 -0.04 5 6 0.03 -0.03 0.01 -0.01 0.02 -0.01 -0.03 0.15 -0.03 6 1 0.05 0.22 -0.09 0.00 -0.02 0.03 -0.01 -0.33 0.13 7 1 -0.17 0.04 0.15 -0.01 -0.03 -0.03 0.30 -0.19 -0.17 8 1 -0.03 -0.14 0.10 -0.02 -0.02 -0.08 0.34 -0.13 -0.21 9 1 0.04 0.00 -0.11 0.04 0.05 0.04 0.12 0.33 -0.18 10 6 -0.03 0.10 -0.01 0.06 0.01 0.07 -0.03 0.06 0.01 11 1 0.66 -0.02 -0.05 -0.32 -0.08 -0.31 0.30 -0.02 -0.07 12 1 -0.45 -0.32 0.17 -0.40 -0.03 -0.38 -0.29 -0.17 0.07 13 6 0.01 0.02 0.00 0.06 0.03 0.06 -0.04 -0.02 0.04 14 1 -0.02 -0.07 -0.03 -0.34 -0.16 -0.32 -0.11 0.20 -0.04 15 1 -0.05 0.01 -0.02 -0.21 -0.12 -0.21 0.17 -0.12 -0.08 16 6 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 0.00 -0.01 17 16 0.00 -0.01 0.00 -0.04 -0.10 0.07 0.01 0.01 -0.01 18 8 0.00 0.00 0.00 0.06 -0.07 -0.11 -0.01 0.01 0.01 19 8 0.00 0.02 0.00 0.02 0.26 -0.03 0.00 -0.02 0.00 31 32 33 A A A Frequencies -- 1188.7203 1203.5312 1220.5283 Red. masses -- 1.3516 1.0955 15.3299 Frc consts -- 1.1253 0.9349 13.4551 IR Inten -- 2.9256 1.1885 156.1597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 -0.02 0.03 0.00 0.01 -0.01 0.00 2 6 0.03 -0.09 0.02 0.01 0.00 0.00 0.01 0.00 -0.01 3 6 0.01 0.05 -0.01 -0.01 -0.04 0.01 -0.03 0.02 0.01 4 6 -0.05 -0.05 0.05 0.02 0.01 -0.02 0.01 -0.01 0.00 5 6 0.01 0.03 -0.02 -0.03 -0.02 0.02 0.01 0.00 -0.01 6 1 -0.15 0.55 -0.07 -0.14 0.47 -0.06 0.09 -0.29 0.04 7 1 0.38 -0.25 -0.19 0.28 -0.12 -0.16 -0.08 0.04 0.04 8 1 -0.29 0.06 0.19 0.38 -0.15 -0.22 -0.07 0.04 0.07 9 1 0.21 0.23 -0.22 -0.36 -0.37 0.36 0.17 0.16 -0.15 10 6 -0.01 -0.05 0.01 0.00 0.02 -0.01 0.01 0.00 -0.03 11 1 -0.20 0.00 0.08 0.11 0.00 -0.03 0.11 0.02 0.05 12 1 0.10 0.06 -0.02 -0.02 -0.02 0.02 -0.06 0.00 -0.10 13 6 -0.01 -0.04 0.03 0.00 -0.01 0.00 -0.01 -0.03 -0.03 14 1 -0.05 0.11 -0.01 0.01 0.01 0.01 0.12 -0.01 0.10 15 1 0.16 -0.13 -0.06 0.03 -0.02 -0.01 0.03 0.02 0.06 16 6 0.02 0.05 -0.04 0.00 0.02 -0.01 -0.05 0.01 0.04 17 16 0.00 0.00 0.00 0.00 0.01 0.01 -0.14 0.32 0.26 18 8 0.00 0.00 0.00 0.01 -0.01 -0.02 0.30 -0.36 -0.51 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.02 34 35 36 A A A Frequencies -- 1291.5366 1317.3801 1372.6581 Red. masses -- 1.9042 2.3870 1.6614 Frc consts -- 1.8715 2.4407 1.8444 IR Inten -- 3.8867 29.0346 10.7632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.01 -0.03 0.02 -0.02 -0.06 0.03 2 6 0.05 0.04 -0.05 -0.04 0.00 0.02 0.06 0.00 -0.04 3 6 -0.05 -0.12 0.05 0.20 -0.16 -0.08 -0.07 -0.07 0.06 4 6 -0.02 0.05 0.00 -0.01 0.06 -0.01 -0.07 0.06 0.03 5 6 0.03 -0.01 -0.02 0.01 0.07 -0.02 0.01 -0.03 0.00 6 1 0.00 0.00 0.00 -0.05 0.12 0.00 -0.15 0.43 -0.04 7 1 0.55 -0.17 -0.33 -0.02 0.00 0.03 -0.33 0.16 0.17 8 1 -0.37 0.20 0.19 -0.47 0.27 0.25 0.19 -0.05 -0.11 9 1 0.10 0.07 -0.09 -0.23 -0.17 0.20 0.22 0.20 -0.21 10 6 0.05 0.06 -0.04 -0.08 0.03 0.06 0.04 0.02 -0.02 11 1 0.31 -0.02 -0.16 -0.03 0.02 0.08 0.24 -0.07 -0.18 12 1 -0.03 -0.01 -0.04 -0.44 -0.27 0.15 0.10 0.12 -0.14 13 6 0.03 0.04 -0.05 -0.05 0.07 0.02 -0.05 0.04 0.02 14 1 0.10 -0.18 0.04 -0.13 0.20 -0.05 -0.15 0.35 -0.07 15 1 -0.22 0.16 0.08 -0.09 0.11 0.05 -0.21 0.17 0.15 16 6 -0.11 -0.10 0.12 0.12 -0.05 -0.05 0.11 -0.07 -0.04 17 16 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.02 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1439.6086 1478.5164 1510.1146 Red. masses -- 3.8353 1.5537 1.9872 Frc consts -- 4.6832 2.0012 2.6701 IR Inten -- 15.1811 6.5893 14.4944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.02 -0.04 0.08 0.00 -0.05 -0.05 0.05 2 6 0.15 -0.05 -0.09 -0.04 -0.04 0.04 0.13 -0.06 -0.07 3 6 0.08 0.23 -0.11 -0.08 0.05 0.04 -0.07 -0.03 0.05 4 6 0.12 -0.05 -0.07 0.05 -0.07 -0.02 0.14 -0.06 -0.08 5 6 -0.11 -0.03 0.08 0.04 0.04 -0.04 -0.04 0.08 0.00 6 1 -0.11 0.22 0.01 0.07 -0.35 0.07 -0.15 0.27 0.01 7 1 -0.05 0.03 0.03 0.15 -0.13 -0.05 -0.44 0.18 0.23 8 1 0.04 0.00 -0.03 -0.23 0.04 0.13 -0.46 0.20 0.24 9 1 -0.04 0.06 0.01 -0.20 -0.23 0.21 -0.20 -0.08 0.16 10 6 -0.03 -0.04 0.03 -0.02 -0.02 0.02 0.00 0.01 -0.01 11 1 -0.40 0.08 0.23 0.22 -0.13 -0.20 0.15 -0.04 -0.08 12 1 -0.08 -0.12 0.13 0.22 0.28 -0.20 0.07 0.08 -0.03 13 6 -0.01 0.07 -0.02 0.00 -0.02 0.01 -0.01 -0.01 0.00 14 1 -0.07 0.24 -0.07 -0.13 0.40 -0.11 0.06 -0.19 0.07 15 1 -0.44 0.31 0.24 -0.24 0.14 0.19 0.19 -0.12 -0.12 16 6 -0.04 -0.27 0.12 0.09 -0.03 -0.06 -0.05 0.08 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1560.3491 1567.0788 1597.3165 Red. masses -- 1.6957 5.3545 2.2346 Frc consts -- 2.4324 7.7473 3.3591 IR Inten -- 26.9923 14.5561 1.0220 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 -0.05 0.32 -0.07 -0.05 0.08 0.01 2 6 -0.01 0.03 0.00 0.06 -0.17 0.02 0.02 -0.03 0.00 3 6 0.12 0.04 -0.07 0.06 -0.17 0.02 -0.05 0.03 0.02 4 6 -0.01 0.00 0.00 0.12 0.13 -0.12 -0.03 0.00 0.02 5 6 -0.02 0.00 0.02 -0.21 -0.24 0.21 0.05 -0.01 -0.03 6 1 -0.01 0.13 -0.03 0.12 -0.34 0.03 0.00 -0.15 0.05 7 1 0.03 0.03 -0.02 -0.03 -0.15 0.07 0.03 -0.05 0.00 8 1 0.06 -0.03 -0.03 0.04 0.19 -0.08 0.02 -0.03 -0.01 9 1 0.03 0.06 -0.03 0.32 0.33 -0.31 -0.04 -0.11 0.06 10 6 -0.13 -0.04 0.11 -0.07 0.03 0.02 0.03 -0.01 -0.01 11 1 0.42 -0.30 -0.37 0.23 -0.08 -0.11 -0.03 0.01 -0.01 12 1 0.21 0.51 -0.36 -0.03 0.07 0.00 0.05 0.03 -0.05 13 6 0.00 0.02 0.00 -0.03 -0.01 0.02 -0.14 0.18 0.03 14 1 0.05 -0.23 0.04 -0.01 0.04 0.03 0.03 -0.61 0.23 15 1 0.09 -0.04 -0.07 0.10 -0.06 -0.05 0.48 -0.17 -0.38 16 6 -0.04 -0.02 0.04 0.05 0.12 -0.08 0.13 -0.15 -0.03 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 43 44 45 A A A Frequencies -- 1683.3760 3168.1212 3188.5272 Red. masses -- 5.2738 1.0570 1.0854 Frc consts -- 8.8051 6.2509 6.5017 IR Inten -- 25.7649 1.8750 0.4355 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.20 -0.05 0.00 0.00 0.00 0.03 0.01 -0.02 2 6 -0.24 0.18 0.10 0.00 0.00 0.00 -0.01 -0.04 0.02 3 6 -0.13 0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.24 -0.03 -0.15 0.00 0.00 0.00 -0.01 -0.03 0.01 5 6 -0.21 -0.03 0.15 0.00 0.00 0.00 -0.03 0.04 0.01 6 1 0.06 0.35 -0.15 0.00 0.00 0.00 -0.37 -0.06 0.27 7 1 0.34 -0.03 -0.21 0.00 0.00 0.00 0.09 0.48 -0.22 8 1 -0.26 0.20 0.11 -0.01 -0.06 0.03 0.08 0.38 -0.16 9 1 0.10 0.33 -0.16 -0.01 0.02 0.00 0.35 -0.42 -0.10 10 6 0.04 0.00 -0.03 -0.04 -0.02 0.05 0.00 0.00 0.00 11 1 -0.06 0.05 0.04 0.10 0.71 -0.27 0.00 0.03 -0.01 12 1 0.03 -0.04 0.03 0.32 -0.47 -0.29 0.02 -0.03 -0.02 13 6 -0.04 0.05 0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 1 -0.03 -0.09 0.04 -0.01 0.00 0.02 0.02 0.00 -0.03 15 1 0.11 -0.02 -0.08 0.00 0.02 -0.01 -0.01 -0.06 0.04 16 6 0.14 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 -- 3193.8270 3202.7549 3206.1761 Red. masses -- 1.0873 1.0644 1.0937 Frc consts -- 6.5348 6.4330 6.6239 IR Inten -- 1.4843 2.0113 24.2965 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 0.02 2 6 -0.01 -0.05 0.02 0.00 -0.01 0.00 0.00 -0.03 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.04 -0.02 0.00 0.01 0.00 -0.01 -0.05 0.02 5 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 6 1 -0.16 -0.03 0.12 -0.15 -0.02 0.11 0.33 0.05 -0.24 7 1 0.11 0.60 -0.27 0.02 0.08 -0.04 0.06 0.33 -0.15 8 1 -0.09 -0.48 0.20 -0.03 -0.14 0.06 0.12 0.59 -0.25 9 1 -0.28 0.34 0.08 0.01 -0.01 0.00 -0.31 0.37 0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 0.01 -0.01 -0.03 0.01 0.00 0.01 0.00 12 1 -0.02 0.02 0.02 -0.01 0.01 0.01 0.02 -0.02 -0.02 13 6 0.00 0.01 0.00 0.02 -0.06 0.01 0.00 -0.01 0.00 14 1 0.06 0.00 -0.06 -0.31 0.00 0.33 -0.06 0.00 0.06 15 1 -0.02 -0.13 0.09 0.10 0.70 -0.46 0.02 0.12 -0.08 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 -- 3216.6458 3249.6342 3306.4086 Red. masses -- 1.0975 1.1153 1.1122 Frc consts -- 6.6902 6.9390 7.1638 IR Inten -- 19.8379 2.9564 1.7520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.59 0.09 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.31 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.26 0.11 0.00 0.02 -0.01 0.00 0.00 0.00 9 1 0.32 -0.38 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.03 -0.09 -0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.09 0.58 -0.23 0.00 0.01 0.00 12 1 -0.01 0.01 0.01 -0.40 0.55 0.36 -0.01 0.02 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.03 -0.07 14 1 -0.02 0.00 0.02 0.01 0.00 -0.01 -0.61 0.02 0.64 15 1 0.01 0.05 -0.03 0.00 0.02 -0.01 -0.04 -0.38 0.24 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 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 -- 1092.476932300.160102641.59144 X 0.99952 -0.01397 -0.02750 Y 0.01273 0.99891 -0.04498 Z 0.02810 0.04461 0.99861 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07928 0.03766 0.03279 Rotational constants (GHZ): 1.65197 0.78462 0.68320 1 imaginary frequencies ignored. Zero-point vibrational energy 373676.7 (Joules/Mol) 89.31087 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.02 114.49 185.52 301.72 333.10 (Kelvin) 422.63 538.23 557.79 611.74 687.76 693.72 728.16 757.72 858.45 1010.82 1097.54 1099.81 1113.68 1203.10 1256.14 1268.90 1324.32 1379.82 1398.52 1421.70 1439.82 1445.20 1470.46 1525.61 1710.30 1731.61 1756.07 1858.23 1895.41 1974.95 2071.27 2127.25 2172.72 2244.99 2254.67 2298.18 2422.00 4558.21 4587.57 4595.20 4608.04 4612.97 4628.03 4675.49 4757.18 Zero-point correction= 0.142326 (Hartree/Particle) Thermal correction to Energy= 0.151885 Thermal correction to Enthalpy= 0.152829 Thermal correction to Gibbs Free Energy= 0.106949 Sum of electronic and zero-point Energies= -858.056421 Sum of electronic and thermal Energies= -858.046862 Sum of electronic and thermal Enthalpies= -858.045918 Sum of electronic and thermal Free Energies= -858.091798 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.309 36.801 96.562 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.274 Vibrational 93.532 30.840 25.023 Vibration 1 0.598 1.969 4.187 Vibration 2 0.600 1.963 3.901 Vibration 3 0.611 1.924 2.962 Vibration 4 0.642 1.826 2.046 Vibration 5 0.653 1.793 1.867 Vibration 6 0.689 1.685 1.452 Vibration 7 0.745 1.525 1.063 Vibration 8 0.756 1.496 1.009 Vibration 9 0.787 1.415 0.875 Vibration 10 0.835 1.299 0.715 Vibration 11 0.838 1.290 0.704 Vibration 12 0.861 1.236 0.643 Vibration 13 0.882 1.191 0.595 Vibration 14 0.954 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.640848D-49 -49.193245 -113.271632 Total V=0 0.187067D+17 16.271997 37.467657 Vib (Bot) 0.811665D-63 -63.090623 -145.271529 Vib (Bot) 1 0.299722D+01 0.476719 1.097685 Vib (Bot) 2 0.258818D+01 0.412995 0.950955 Vib (Bot) 3 0.158146D+01 0.199060 0.458352 Vib (Bot) 4 0.947222D+00 -0.023548 -0.054221 Vib (Bot) 5 0.850176D+00 -0.070491 -0.162312 Vib (Bot) 6 0.649696D+00 -0.187290 -0.431250 Vib (Bot) 7 0.485310D+00 -0.313981 -0.722968 Vib (Bot) 8 0.463851D+00 -0.333621 -0.768191 Vib (Bot) 9 0.411331D+00 -0.385809 -0.888358 Vib (Bot) 10 0.350471D+00 -0.455348 -1.048478 Vib (Bot) 11 0.346228D+00 -0.460637 -1.060657 Vib (Bot) 12 0.322986D+00 -0.490816 -1.130146 Vib (Bot) 13 0.304624D+00 -0.516236 -1.188678 Vib (Bot) 14 0.251125D+00 -0.600111 -1.381806 Vib (V=0) 0.236929D+03 2.374618 5.467760 Vib (V=0) 1 0.353864D+01 0.548836 1.263742 Vib (V=0) 2 0.313604D+01 0.496381 1.142959 Vib (V=0) 3 0.215862D+01 0.334177 0.769471 Vib (V=0) 4 0.157109D+01 0.196201 0.451769 Vib (V=0) 5 0.148631D+01 0.172108 0.396294 Vib (V=0) 6 0.131982D+01 0.120515 0.277496 Vib (V=0) 7 0.119680D+01 0.078020 0.179649 Vib (V=0) 8 0.118202D+01 0.072627 0.167229 Vib (V=0) 9 0.114745D+01 0.059734 0.137543 Vib (V=0) 10 0.111060D+01 0.045557 0.104898 Vib (V=0) 11 0.110817D+01 0.044607 0.102713 Vib (V=0) 12 0.109525D+01 0.039512 0.090981 Vib (V=0) 13 0.108549D+01 0.035625 0.082029 Vib (V=0) 14 0.105952D+01 0.025110 0.057817 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.922283D+06 5.964864 13.734608 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000596 -0.000009573 -0.000003620 2 6 -0.000006436 0.000002864 0.000007203 3 6 0.000008678 -0.000002339 -0.000030416 4 6 -0.000012014 0.000003952 0.000004255 5 6 0.000009742 0.000008703 -0.000004463 6 1 -0.000000135 -0.000000159 -0.000000383 7 1 0.000003204 0.000001912 0.000003499 8 1 -0.000001134 -0.000000193 -0.000001537 9 1 -0.000000348 0.000000144 -0.000001876 10 6 -0.000015039 -0.000027545 0.000031109 11 1 0.000010562 -0.000000890 0.000010989 12 1 -0.000007752 0.000002368 -0.000011564 13 6 -0.000024755 0.000001248 -0.000038550 14 1 0.000005300 0.000001106 -0.000007878 15 1 0.000018573 0.000002608 0.000009208 16 6 0.000020331 0.000011000 0.000028759 17 16 -0.000012930 -0.000065846 0.000037013 18 8 0.000015319 -0.000010837 -0.000028076 19 8 -0.000010571 0.000081477 -0.000003672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081477 RMS 0.000019542 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075700 RMS 0.000014363 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 --- -0.01479 0.00830 0.00999 0.01296 0.01408 Eigenvalues --- 0.01604 0.01853 0.02039 0.02110 0.02273 Eigenvalues --- 0.02385 0.02607 0.02800 0.02818 0.03598 Eigenvalues --- 0.05322 0.08589 0.10081 0.11051 0.11351 Eigenvalues --- 0.11626 0.11921 0.12550 0.12749 0.14033 Eigenvalues --- 0.17298 0.18770 0.19107 0.20024 0.23487 Eigenvalues --- 0.23765 0.32422 0.34127 0.35420 0.36108 Eigenvalues --- 0.36125 0.36257 0.36377 0.36575 0.36606 Eigenvalues --- 0.36785 0.38305 0.39298 0.44574 0.47349 Eigenvalues --- 0.51241 0.51440 0.52824 0.55630 0.60846 Eigenvalues --- 0.90935 Eigenvectors required to have negative eigenvalues: R17 D20 D30 D29 D18 1 0.67680 0.35493 -0.31411 -0.28057 0.24311 R18 D17 D23 R7 R20 1 0.19873 -0.12687 -0.11731 -0.10831 -0.10012 Angle between quadratic step and forces= 68.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036882 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57750 0.00000 0.00000 0.00003 0.00003 2.57753 R2 2.69858 -0.00001 0.00000 -0.00006 -0.00006 2.69852 R3 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 R4 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R5 2.72246 0.00000 0.00000 -0.00002 -0.00002 2.72243 R6 2.70362 0.00000 0.00000 -0.00006 -0.00006 2.70356 R7 2.65068 0.00003 0.00000 0.00013 0.00013 2.65081 R8 2.75720 0.00003 0.00000 -0.00004 -0.00004 2.75716 R9 2.58734 0.00001 0.00000 0.00004 0.00004 2.58739 R10 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R11 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R12 2.05403 0.00000 0.00000 0.00001 0.00001 2.05403 R13 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R14 2.03992 -0.00001 0.00000 -0.00004 -0.00004 2.03989 R15 2.05171 0.00000 0.00000 0.00000 0.00000 2.05171 R16 2.60610 0.00001 0.00000 0.00007 0.00007 2.60617 R17 4.42829 0.00001 0.00000 -0.00022 -0.00022 4.42807 R18 4.30270 -0.00001 0.00000 -0.00110 -0.00110 4.30159 R19 2.79711 0.00003 0.00000 0.00007 0.00007 2.79718 R20 2.85541 0.00008 0.00000 0.00023 0.00023 2.85564 A1 2.09139 0.00000 0.00000 -0.00002 -0.00002 2.09137 A2 2.10398 0.00000 0.00000 0.00000 0.00000 2.10398 A3 2.08769 0.00000 0.00000 0.00002 0.00002 2.08771 A4 2.10625 0.00000 0.00000 -0.00003 -0.00003 2.10622 A5 2.11825 0.00001 0.00000 0.00003 0.00003 2.11828 A6 2.05851 0.00000 0.00000 0.00000 0.00000 2.05851 A7 2.09425 -0.00003 0.00000 -0.00006 -0.00006 2.09419 A8 2.05133 -0.00001 0.00000 0.00000 0.00000 2.05133 A9 2.12039 0.00004 0.00000 0.00007 0.00007 2.12046 A10 2.12131 0.00001 0.00000 0.00002 0.00002 2.12133 A11 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 A12 2.09879 0.00000 0.00000 -0.00002 -0.00002 2.09878 A13 2.11174 0.00000 0.00000 -0.00001 -0.00001 2.11173 A14 2.08088 0.00000 0.00000 0.00001 0.00001 2.08089 A15 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A16 2.05954 -0.00001 0.00000 -0.00007 -0.00007 2.05947 A17 2.11303 0.00000 0.00000 -0.00006 -0.00006 2.11297 A18 2.00163 0.00000 0.00000 0.00002 0.00002 2.00166 A19 2.02167 0.00000 0.00000 0.00002 0.00002 2.02169 A20 2.15286 0.00001 0.00000 0.00004 0.00004 2.15290 A21 2.09609 -0.00001 0.00000 -0.00015 -0.00015 2.09594 A22 1.82845 0.00001 0.00000 0.00064 0.00064 1.82909 A23 1.74830 0.00002 0.00000 0.00035 0.00035 1.74865 A24 2.07115 -0.00001 0.00000 -0.00001 -0.00001 2.07114 A25 2.09115 -0.00003 0.00000 -0.00009 -0.00009 2.09106 A26 2.11647 0.00004 0.00000 0.00008 0.00008 2.11655 A27 2.03136 -0.00002 0.00000 -0.00009 -0.00009 2.03127 A28 2.02375 -0.00002 0.00000 -0.00017 -0.00017 2.02358 A29 2.00835 -0.00001 0.00000 0.00016 0.00016 2.00851 D1 -3.12048 0.00000 0.00000 -0.00002 -0.00002 -3.12050 D2 0.04163 0.00000 0.00000 -0.00007 -0.00007 0.04156 D3 0.00414 0.00000 0.00000 -0.00003 -0.00003 0.00412 D4 -3.11693 0.00000 0.00000 -0.00008 -0.00008 -3.11702 D5 -0.00714 0.00000 0.00000 -0.00012 -0.00012 -0.00726 D6 3.12153 0.00000 0.00000 -0.00013 -0.00013 3.12140 D7 -3.13192 0.00000 0.00000 -0.00011 -0.00011 -3.13203 D8 -0.00325 0.00000 0.00000 -0.00012 -0.00012 -0.00338 D9 -0.03572 0.00001 0.00000 0.00029 0.00029 -0.03543 D10 -3.07771 0.00000 0.00000 0.00056 0.00056 -3.07715 D11 3.12584 0.00000 0.00000 0.00023 0.00023 3.12608 D12 0.08386 0.00000 0.00000 0.00050 0.00050 0.08436 D13 2.98387 0.00001 0.00000 0.00022 0.00022 2.98408 D14 -0.16600 0.00001 0.00000 0.00028 0.00028 -0.16572 D15 0.03762 0.00000 0.00000 0.00013 0.00013 0.03775 D16 -3.11224 0.00000 0.00000 0.00019 0.00019 -3.11205 D17 0.17300 0.00001 0.00000 0.00039 0.00039 0.17339 D18 2.80430 0.00001 0.00000 0.00015 0.00015 2.80445 D19 3.11135 0.00002 0.00000 0.00047 0.00047 3.11182 D20 -0.54054 0.00001 0.00000 0.00023 0.00023 -0.54031 D21 -0.00375 0.00000 0.00000 -0.00031 -0.00031 -0.00406 D22 3.03674 0.00000 0.00000 -0.00059 -0.00059 3.03614 D23 -2.94689 0.00000 0.00000 -0.00038 -0.00038 -2.94727 D24 0.09359 -0.00001 0.00000 -0.00066 -0.00066 0.09293 D25 -0.03335 0.00000 0.00000 0.00009 0.00009 -0.03326 D26 3.12124 0.00000 0.00000 0.00010 0.00010 3.12134 D27 3.11668 0.00000 0.00000 0.00003 0.00003 3.11671 D28 -0.01192 0.00000 0.00000 0.00004 0.00004 -0.01188 D29 -2.88468 0.00001 0.00000 0.00018 0.00018 -2.88450 D30 0.35916 0.00001 0.00000 0.00047 0.00047 0.35963 D31 0.08003 -0.00002 0.00000 -0.00047 -0.00047 0.07956 D32 -2.95931 -0.00002 0.00000 -0.00019 -0.00019 -2.95950 D33 2.06584 0.00000 0.00000 0.00050 0.00050 2.06634 D34 -0.97350 0.00000 0.00000 0.00078 0.00078 -0.97272 D35 2.65728 -0.00001 0.00000 -0.00051 -0.00051 2.65678 D36 0.47494 -0.00001 0.00000 -0.00075 -0.00075 0.47419 D37 -1.50700 0.00000 0.00000 0.00045 0.00045 -1.50655 D38 -2.02950 0.00000 0.00000 0.00038 0.00038 -2.02911 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-6.377399D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.364 -DE/DX = 0.0 ! ! R2 R(1,5) 1.428 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,16) 1.4407 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4307 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4027 -DE/DX = 0.0 ! ! R8 R(3,16) 1.459 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3692 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0863 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0866 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0869 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0848 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0795 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0857 -DE/DX = 0.0 ! ! R16 R(13,16) 1.3791 -DE/DX = 0.0 ! ! R17 R(13,19) 2.3433 -DE/DX = 0.0 ! ! R18 R(14,19) 2.2769 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4802 -DE/DX = 0.0 ! ! R20 R(17,19) 1.511 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 119.8279 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.549 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.616 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.6793 -DE/DX = 0.0 ! ! A5 A(1,2,16) 121.3669 -DE/DX = 0.0 ! ! A6 A(7,2,16) 117.9438 -DE/DX = 0.0 ! ! A7 A(4,3,10) 119.9917 -DE/DX = 0.0 ! ! A8 A(4,3,16) 117.5324 -DE/DX = 0.0 ! ! A9 A(10,3,16) 121.4892 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.5424 -DE/DX = 0.0 ! ! A11 A(3,4,8) 118.2038 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.2521 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.9939 -DE/DX = 0.0 ! ! A14 A(1,5,9) 119.2255 -DE/DX = 0.0 ! ! A15 A(4,5,9) 119.7764 -DE/DX = 0.0 ! ! A16 A(3,10,11) 118.0029 -DE/DX = 0.0 ! ! A17 A(3,10,12) 121.0677 -DE/DX = 0.0 ! ! A18 A(11,10,12) 114.6852 -DE/DX = 0.0 ! ! A19 A(14,13,15) 115.8332 -DE/DX = 0.0 ! ! A20 A(14,13,16) 123.3496 -DE/DX = 0.0 ! ! A21 A(15,13,16) 120.0972 -DE/DX = 0.0 ! ! A22 A(15,13,19) 104.7623 -DE/DX = 0.0 ! ! A23 A(16,13,19) 100.1703 -DE/DX = 0.0 ! ! A24 A(2,16,3) 118.668 -DE/DX = 0.0 ! ! A25 A(2,16,13) 119.8139 -DE/DX = 0.0 ! ! A26 A(3,16,13) 121.2649 -DE/DX = 0.0 ! ! A27 A(18,17,19) 116.3886 -DE/DX = 0.0 ! ! A28 A(13,19,17) 115.9522 -DE/DX = 0.0 ! ! A29 A(14,19,17) 115.0698 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -178.7904 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) 2.3852 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 0.2374 -DE/DX = 0.0 ! ! D4 D(6,1,2,16) -178.5871 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.4092 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 178.8504 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.4461 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) -0.1864 -DE/DX = 0.0 ! ! D9 D(1,2,16,3) -2.0467 -DE/DX = 0.0 ! ! D10 D(1,2,16,13) -176.3397 -DE/DX = 0.0 ! ! D11 D(7,2,16,3) 179.0977 -DE/DX = 0.0 ! ! D12 D(7,2,16,13) 4.8047 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) 170.963 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) -9.5109 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 2.1557 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) -178.3182 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) 9.9122 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) 160.6745 -DE/DX = 0.0 ! ! D19 D(16,3,10,11) 178.2669 -DE/DX = 0.0 ! ! D20 D(16,3,10,12) -30.9708 -DE/DX = 0.0 ! ! D21 D(4,3,16,2) -0.2147 -DE/DX = 0.0 ! ! D22 D(4,3,16,13) 173.9921 -DE/DX = 0.0 ! ! D23 D(10,3,16,2) -168.8443 -DE/DX = 0.0 ! ! D24 D(10,3,16,13) 5.3625 -DE/DX = 0.0 ! ! D25 D(3,4,5,1) -1.9107 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 178.8337 -DE/DX = 0.0 ! ! D27 D(8,4,5,1) 178.5728 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) -0.6828 -DE/DX = 0.0 ! ! D29 D(14,13,16,2) -165.2803 -DE/DX = 0.0 ! ! D30 D(14,13,16,3) 20.5784 -DE/DX = 0.0 ! ! D31 D(15,13,16,2) 4.5856 -DE/DX = 0.0 ! ! D32 D(15,13,16,3) -169.5557 -DE/DX = 0.0 ! ! D33 D(19,13,16,2) 118.3639 -DE/DX = 0.0 ! ! D34 D(19,13,16,3) -55.7774 -DE/DX = 0.0 ! ! D35 D(15,13,19,17) 152.2511 -DE/DX = 0.0 ! ! D36 D(16,13,19,17) 27.2119 -DE/DX = 0.0 ! ! D37 D(18,17,19,13) -86.3447 -DE/DX = 0.0 ! ! D38 D(18,17,19,14) -116.2815 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-1-12-1\Freq\RB3LYP\6-31G(d)\C8H8O2S1\SCAN-USER-1\24-Nov-2 016\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\Title Card Required\\0,1\C,2.7743015474,0.1229364772,-0.7717492 34\C,1.9236582855,1.1577809946,-0.5150854947\C,0.5101138549,-0.3275917 114,0.9050136264\C,1.4086471808,-1.3871621902,0.563205121\C,2.50641858 63,-1.1689591456,-0.2253967904\H,3.6466152832,0.2687856196,-1.40177062 65\H,2.1035528732,2.1417837249,-0.9397162599\H,1.2038382498,-2.3799765 039,0.9535668045\H,3.1803543121,-1.9907832061,-0.4515414208\C,-0.70048 8977,-0.6161811439,1.5520618779\H,-0.8517939736,-1.6258845864,1.924958 5531\H,-1.2439471254,0.1521945025,2.0915371592\C,-0.1029843101,2.03780 97645,0.5199360527\H,-0.8390856377,2.0663429096,1.3089988527\H,0.02440 55967,2.9581769916,-0.0417396087\C,0.7779172294,0.9916930986,0.3423525 365\S,-2.1534572255,-0.4257786892,-0.254559436\O,-1.5458428082,-1.1859 263347,-1.369849959\O,-2.0614119419,1.0800414283,-0.3394397539\\Versio n=ES64L-G09RevD.01\State=1-A\HF=-858.1987471\RMSD=6.193e-09\RMSF=1.954 e-05\ZeroPoint=0.1423259\Thermal=0.1518852\Dipole=1.1527401,0.2825402, 1.1130966\DipoleDeriv=0.0822323,0.2039363,-0.1359125,-0.0994153,-0.300 3346,-0.0536582,-0.1071398,-0.047849,0.0016243,-0.0759683,-0.2138353,- 0.0770418,0.1178815,0.1952815,-0.0468469,-0.0552249,0.0558987,-0.01223 47,0.6381423,0.1275389,0.006528,-0.1752092,0.0747635,0.1341538,-0.2345 354,-0.0565743,-0.14926,-0.4743645,-0.0392668,-0.020288,0.1499301,0.13 57506,-0.0862372,0.2479207,0.0105406,-0.0768304,0.1717949,-0.0557194,- 0.0176727,0.1419997,0.3461444,-0.0141509,-0.203471,-0.076407,-0.02518, -0.0396081,-0.0169626,0.093835,-0.0172435,0.0600449,0.0247227,0.107129 ,0.0260817,0.0459682,0.0668511,0.0108099,0.0199374,-0.0375875,-0.06494 92,0.0639002,0.0414417,0.0296846,0.0705186,0.0516237,-0.047559,0.03994 57,0.0166191,-0.0432453,0.0525201,0.02285,0.0668139,0.0568766,0.003971 2,0.0790199,0.0329472,0.0890264,-0.0282205,-0.0118069,0.0331411,-0.020 6621,0.088026,-0.7568993,-0.289939,-0.1946848,-0.0252573,0.0630507,-0. 0646001,-0.3679782,-0.1444571,-0.1532451,0.0977797,0.0468765,-0.005891 2,-0.010564,-0.0283999,0.0522619,0.0540062,0.0650945,0.0413584,0.10871 24,0.0470607,0.0207628,0.0467112,-0.023005,-0.0413195,0.1107566,0.0412 399,0.0386241,0.1343129,-0.2664396,-0.1444868,-0.1372072,0.2387516,-0. 0297529,0.0463401,-0.1060773,0.0820657,0.0571274,0.02704,0.0666879,-0. 0249784,0.071539,0.051754,0.0440975,0.0418301,0.0314649,0.0577516,-0.0 715941,0.0324769,-0.0063785,-0.0059297,0.035408,0.0001122,0.0368372,0. 0563461,0.038409,0.2179524,0.0545552,-0.024946,-0.5123445,-0.0631071,- 0.002853,-0.0718164,-0.0052755,0.1110703,-0.2950005,-0.1406302,-0.2470 094,0.9511881,0.1377094,0.9352361,0.512864,1.2875614,0.0681765,0.29967 82,0.305111,-0.2967109,-0.5707593,-0.2698436,-0.4638073,-0.4113537,-0. 9144696,-0.3411152,0.2364035,0.063821,0.5403392,-0.5593263,0.1288932,- 0.2080217,0.0483118,-0.4639389\Polar=154.2191799,-0.3723448,120.582326 5,-13.4489877,-3.9259687,78.6155119\PG=C01 [X(C8H8O2S1)]\NImag=1\\0.58 714465,-0.11008917,0.63943262,-0.27633556,-0.07713496,0.33290189,-0.22 726278,0.13275279,0.07317808,0.50620683,0.17223530,-0.29160567,-0.0439 7190,-0.12280948,0.74382800,0.06166540,-0.01463311,-0.09378636,-0.2159 0547,-0.10762241,0.31241336,-0.00686281,0.02319809,-0.00768826,0.01151 594,-0.03236968,0.00487139,0.56447074,0.00938950,-0.02755783,0.0005477 3,-0.03205703,0.00572698,0.01857582,-0.03817277,0.57910116,-0.00259257 ,-0.00861199,-0.00277104,0.00491792,0.01996168,-0.00407893,-0.21317909 ,-0.07163998,0.31516066,0.00723958,-0.05505478,0.01684869,-0.02959069, 0.01596615,0.01346345,-0.13965844,0.06905131,0.03234001,0.54699514,-0. 03004771,0.00768193,0.01973978,0.00881428,-0.00704097,-0.00548817,0.08 487247,-0.21770944,-0.02287610,-0.00722733,0.66392104,0.00821933,0.038 21311,-0.00875442,0.01538766,-0.00990882,-0.01103565,0.02600396,-0.010 47292,-0.08114281,-0.27459411,-0.13340087,0.34028855,-0.11169851,0.004 22448,0.03299868,0.03200675,0.00398334,-0.01872091,-0.04378805,0.02321 100,0.02359642,-0.29250887,-0.05069720,0.16878426,0.58193025,-0.044245 31,-0.24903659,0.08259243,0.03191705,-0.05380809,-0.00443655,0.0017977 2,0.03092093,-0.00722154,-0.00561211,-0.13435092,0.02196737,-0.0942111 3,0.63785255,0.04696250,0.04971097,-0.10653559,-0.02542687,0.01531959, 0.02057950,0.03315100,-0.02340913,-0.00964110,0.15695185,0.05449249,-0 .17403541,-0.27306586,-0.07635420,0.33731937,-0.23461173,-0.02737969,0 .14192543,-0.01209495,-0.00483622,0.01184950,0.00029409,0.00038658,-0. 00044779,0.00212386,-0.00034455,0.00138402,-0.00085651,0.00098457,0.00 166512,0.24477626,-0.02806263,-0.06365094,0.02694281,0.02126902,0.0075 2084,-0.01573892,0.00064686,-0.00087274,-0.00029201,0.00058079,-0.0050 9264,0.00208576,-0.02462083,0.00047592,0.01714891,0.02837921,0.0628689 3,0.14214371,0.02712190,-0.13962069,0.00430590,0.00114973,0.00006365,- 0.00032871,0.00035214,0.00001303,0.00099276,0.00289562,0.00245514,0.00 911385,-0.00023256,-0.00406946,-0.15625230,-0.03010863,0.13913908,0.00 821209,0.01972641,-0.00823485,-0.06044347,-0.03956180,0.02922402,-0.00 267032,0.00175878,0.00354950,-0.00050230,-0.00000065,0.00007377,-0.000 14794,0.00355112,0.00512666,-0.00090524,-0.00110884,-0.00276062,0.0573 5094,-0.00609020,-0.01747666,0.01062224,-0.03961439,-0.28704426,0.1041 9244,0.00049370,0.00152195,0.00069308,0.00014560,0.00034454,-0.0003177 8,0.00490063,-0.00096766,-0.00029882,-0.00066074,0.00061922,-0.0013259 2,0.03997802,0.30408950,-0.00000752,-0.00665270,0.00686708,0.02786084, 0.10403385,-0.08704359,0.00491117,-0.00038693,0.00063989,-0.00008004,- 0.00046778,-0.00006948,0.00432515,0.00065868,0.00562780,-0.00277233,-0 .00107975,-0.00309070,-0.03522641,-0.11293480,0.08343195,-0.00132383,0 .00185255,0.00599790,-0.00054962,0.00044856,0.00007794,0.00633269,0.01 828068,-0.00705585,-0.06193693,-0.04484472,0.02942450,-0.00085641,-0.0 2543344,0.00962547,-0.00003239,-0.00122687,0.00064297,-0.00021585,-0.0 0026320,-0.00062570,0.06064024,0.00014936,0.00213837,0.00133430,0.0005 8744,0.00030070,-0.00048821,-0.00547404,-0.01870244,0.00916059,-0.0452 9711,-0.29325584,0.09621073,0.00072151,-0.00066645,0.00060175,0.000124 98,-0.00011391,0.00002316,-0.00021849,-0.00011501,-0.00013188,0.047765 42,0.30988551,0.00630631,0.00081538,0.00393069,0.00038082,-0.00031694, -0.00040451,0.00039289,-0.00780150,0.00471565,0.02807333,0.09673485,-0 .07903434,0.00319076,0.01801669,-0.00317981,0.00021477,0.00092476,-0.0 0008725,-0.00064462,-0.00018856,-0.00077515,-0.03652339,-0.10461645,0. 07573799,0.00770089,-0.00605170,-0.00099358,0.00151573,-0.00112365,0.0 0218269,-0.00022822,-0.00131244,0.00650647,-0.01112573,0.02135957,0.00 506997,-0.16163227,0.13345473,0.04557956,-0.00017222,0.00004812,-0.001 39685,0.00026697,-0.00036736,-0.00005825,-0.00080768,-0.00084569,-0.00 264313,0.16537201,0.01923514,-0.01628043,-0.00748121,-0.00208200,-0.00 376990,0.00364946,-0.00075225,0.00106041,0.00266204,-0.00427200,0.0079 6073,0.00209102,0.13419934,-0.22062684,-0.04017097,-0.00060461,0.00089 828,-0.00045292,0.00103341,-0.00096168,-0.00036077,-0.00056590,0.00069 340,-0.00118692,-0.14547873,0.23048418,-0.00788461,0.00976625,0.006470 16,0.00227554,0.00315925,0.00170743,0.00652856,0.00332689,0.00504658,0 .01241327,-0.01503637,0.00066405,0.04501794,-0.04006356,-0.05855152,-0 .00119060,-0.00085175,-0.00108598,-0.00046404,0.00055677,0.00007592,-0 .00281658,-0.00090402,-0.00309550,-0.05397752,0.04119218,0.05051443,0. 00323702,-0.01774633,0.00310253,-0.00824196,0.00737922,0.00730086,-0.2 3585322,-0.03350322,0.10773502,-0.05349467,0.01758475,0.03282741,0.016 81892,0.01782850,-0.01384167,-0.00034301,-0.00040019,-0.00034052,0.000 30844,0.00022034,-0.00064873,0.00002339,-0.00180204,-0.00148571,0.0000 0925,0.00022306,0.00014011,0.43057921,-0.00083394,-0.00168932,0.000768 64,0.00156834,-0.00526338,0.00226640,-0.04155217,-0.11920739,0.0294723 2,0.02163516,0.01212947,-0.01172762,0.00546709,-0.00427011,-0.00109566 ,-0.00012527,0.00017431,-0.00020447,-0.00133048,-0.00003048,0.00111736 ,0.00095256,0.00048194,-0.00164275,0.00111022,0.00026221,-0.00107004,- 0.02716895,0.66022808,0.00069376,-0.00281715,0.00020837,-0.00137907,0. 00354131,0.00354425,0.14993844,0.03202351,-0.13462953,0.01383303,0.001 88471,0.00037680,0.00333458,0.00161747,0.00153685,-0.00029636,-0.00009 743,-0.00036588,0.00054895,-0.00000240,0.00001990,-0.00208146,0.000539 96,-0.00130947,0.00006379,0.00001048,-0.00062976,-0.29249243,-0.030018 76,0.32466733,-0.00008659,0.00001947,-0.00016462,0.00032314,-0.0017018 9,0.00037838,-0.00254964,-0.02869079,0.01112148,0.00000136,-0.00246425 ,-0.00235185,0.00003525,-0.00007864,-0.00008442,0.00000742,0.00006800, -0.00001297,-0.00031280,-0.00002351,0.00044135,-0.00022066,0.00091069, 0.00005358,0.00013252,0.00005290,0.00019753,-0.04909279,-0.02802656,0. 02299196,0.05281964,-0.00003416,0.00047793,-0.00008567,0.00046598,-0.0 0062518,-0.00012366,-0.00032372,-0.00406371,0.00197633,0.00184899,0.00 029169,-0.00203781,-0.00051340,-0.00012703,0.00014440,0.00000375,0.000 04611,0.00003186,-0.00013236,0.00001835,0.00008122,-0.00018614,0.00060 428,0.00023577,-0.00003974,-0.00000243,0.00005175,-0.03454806,-0.30512 762,0.09094322,0.03744654,0.32039428,-0.00018870,0.00011612,-0.0001330 1,0.00003140,0.00035187,0.00012122,-0.00129206,0.01161544,-0.00206709, -0.00182087,-0.00001457,-0.00295229,-0.00023870,-0.00056168,0.00016224 ,0.00003225,-0.00003238,0.00003302,0.00024330,0.00004261,0.00011386,0. 00053258,-0.00052988,0.00013803,0.00014833,0.00004445,0.00021415,0.028 91089,0.09390657,-0.07478915,-0.02689331,-0.09962068,0.07281221,0.0000 3024,0.00117905,-0.00004504,0.00023864,-0.00047687,-0.00053978,-0.0161 9242,0.02216134,0.01405316,0.00049430,-0.00379555,0.00459185,-0.001932 36,0.00022149,0.00074618,0.00002406,-0.00003110,0.00004447,-0.00008111 ,-0.00007343,-0.00009739,0.00016067,-0.00005607,0.00001311,-0.00061585 ,-0.00018881,0.00000304,-0.10820791,0.10030212,0.08365973,0.00316183,- 0.00358745,-0.00235634,0.12365851,0.00014831,-0.00037306,-0.00007679,- 0.00037489,0.00027635,-0.00010613,-0.00244906,0.00954533,0.00345761,-0 .00174062,-0.00016502,0.00046420,0.00008074,0.00085317,-0.00021928,0.0 0001630,-0.00000031,-0.00001028,0.00004687,0.00004020,-0.00005282,-0.0 0031290,0.00037223,-0.00002406,-0.00004007,0.00002409,0.00012591,0.104 34420,-0.20501611,-0.10010387,0.01281170,-0.01494320,-0.01442704,-0.11 206507,0.21420104,-0.00056005,0.00226890,0.00000849,0.00134523,-0.0006 7655,-0.00107829,-0.00383078,-0.01022145,-0.00010786,0.00635660,0.0005 3913,0.00157055,-0.00151013,-0.00256853,0.00217221,0.00002844,0.000052 38,0.00002931,-0.00008939,-0.00001182,-0.00004523,0.00000841,-0.000339 88,-0.00001283,-0.00033967,-0.00013756,-0.00066779,0.09686919,-0.10101 989,-0.10856726,-0.00626543,0.00823512,0.00779526,-0.08743651,0.107503 51,0.11279602,0.00239980,-0.02038414,0.00572365,-0.04394889,0.03274478 ,0.02500810,0.02652402,0.01978937,-0.02359678,-0.00439531,0.00134843,0 .00536321,0.00660120,0.00765169,-0.00627220,-0.00042295,0.00064285,0.0 0016380,0.00056644,0.00106009,-0.00199280,0.00036218,-0.00085981,-0.00 009022,-0.00000358,0.00015226,-0.00040173,-0.02698209,-0.00351534,-0.0 0562982,-0.00041697,0.00054020,0.00104471,0.00151220,-0.00170073,0.003 89692,0.43755864,-0.00511656,0.01201981,0.00127958,0.01791123,-0.00081 612,-0.01379436,0.00947632,-0.03475444,0.00715696,0.00032558,-0.005476 75,0.00093691,-0.00429575,-0.00521057,0.00401352,-0.00024806,0.0006346 5,0.00039590,-0.00202500,0.00054412,0.00080928,0.00096417,-0.00073881, -0.00045683,-0.00005913,-0.00004501,-0.00002863,0.00735539,-0.00275141 ,-0.00057498,0.00074027,0.00001471,-0.00054562,0.00003778,-0.00058955, -0.00082172,-0.16449581,0.64038478,0.00657676,-0.00019389,0.00025869,0 .01690636,-0.01992909,-0.00053057,-0.00716566,0.01219674,0.00482453,0. 00097635,0.00496360,0.00231036,0.00145839,0.00307294,-0.00216431,0.000 84887,-0.00094574,-0.00010509,-0.00084594,-0.00144542,-0.00144939,-0.0 0065697,0.00073773,0.00038383,-0.00032544,-0.00024053,-0.00045600,-0.0 0507741,0.00220555,-0.00275074,-0.00032622,-0.00015017,-0.00078087,0.0 0097990,0.00172615,0.00070065,-0.26864320,-0.11997083,0.43250160,-0.00 120453,0.00133872,-0.00008899,0.00419128,0.00402694,0.00266585,-0.0033 5468,-0.00286650,-0.00045554,0.00043421,-0.00034727,-0.00046833,-0.000 48125,-0.00080759,0.00093732,-0.00055285,0.00006455,-0.00051408,0.0001 5176,-0.00001528,-0.00002929,-0.00003577,0.00001726,-0.00011274,0.0000 2696,0.00002338,0.00004718,0.00207986,-0.00053851,0.00063773,-0.000058 76,-0.00011762,-0.00040325,0.00115959,-0.00072357,0.00046750,-0.179014 36,0.01063176,0.16553752,0.19540890,0.00088073,0.00176417,-0.00101451, 0.00372281,-0.00360844,0.00196007,-0.00189045,-0.00004059,-0.00005898, 0.00017716,-0.00010919,0.00010532,-0.00042864,-0.00005959,0.00040143,0 .00001091,-0.00038807,-0.00035804,0.00024002,0.00024616,-0.00020140,-0 .00004934,0.00001923,-0.00003039,-0.00000672,-0.00001692,0.00004032,0. 00149250,-0.00163824,-0.00068166,-0.00019967,0.00038819,0.00022219,-0. 00067821,-0.00219669,0.00176942,0.01338428,-0.05698959,0.00567909,-0.0 0921779,0.05294861,-0.00043167,0.00172317,-0.00068479,0.00424160,0.000 16128,0.00348855,-0.00159562,-0.00116082,-0.00140356,-0.00016455,-0.00 053967,-0.00018407,-0.00038518,-0.00042322,0.00069271,-0.00038410,-0.0 0024355,-0.00054197,-0.00022764,0.00000605,0.00016298,-0.00003291,-0.0 0007037,-0.00006509,0.00004872,-0.00001938,0.00009349,0.00121543,0.001 65864,0.00117578,-0.00041055,0.00005563,-0.00006835,0.00060105,0.00055 063,0.00048848,0.17004957,0.00148544,-0.20972024,-0.17600958,-0.004622 71,0.21272287,0.00029790,-0.00105657,0.00022046,-0.00170850,0.00061681 ,-0.00317251,-0.00083838,0.00335649,0.00482718,0.00034042,0.00095658,- 0.00081598,0.00025699,0.00029349,-0.00044518,0.00016311,0.00006832,0.0 0021993,-0.00032730,-0.00033656,0.00046987,-0.00012633,0.00031648,0.00 019706,0.00001155,-0.00002244,0.00005436,-0.00097321,-0.00060923,-0.00 027839,0.00030373,-0.00010396,-0.00013615,0.00004713,0.00031985,-0.000 46946,-0.05513211,-0.02765312,0.02993057,0.00165363,-0.01637078,0.0111 7621,0.04584548,0.00018880,-0.00012548,-0.00015701,-0.00348088,0.00031 908,-0.00047486,0.00481006,-0.00010436,0.00075904,-0.00081495,-0.00086 179,0.00033394,-0.00000121,0.00014319,-0.00004038,0.00011620,0.0000239 7,0.00011886,0.00094252,0.00048209,-0.00050412,0.00028652,-0.00023901, -0.00007338,0.00005871,0.00005587,-0.00000067,0.00025389,-0.00000184,- 0.00057850,-0.00004379,-0.00000915,0.00003846,-0.00020984,0.00027904,- 0.00006428,-0.02417401,-0.26067268,0.13290442,0.00149071,0.00426923,-0 .00065763,0.02355797,0.27372563,0.00008678,-0.00043665,0.00027407,-0.0 0217305,-0.00215176,-0.00216466,0.00299830,0.00072704,0.00409036,-0.00 005627,-0.00003422,-0.00035990,0.00006288,0.00010895,-0.00014933,0.000 11896,0.00009969,0.00022050,-0.00002046,0.00003737,0.00019732,0.000044 88,0.00000682,0.00007867,-0.00000805,0.00001296,0.00000769,-0.00041243 ,-0.00051198,-0.00093209,0.00006525,0.00011357,0.00016986,-0.00043426, 0.00023246,0.00016556,0.02859478,0.13560245,-0.12865209,0.00137627,0.0 1865024,-0.00567231,-0.03367848,-0.14502042,0.12501861,-0.03045330,0.0 4148329,0.01515605,-0.18195158,-0.03154635,0.08757269,-0.11369103,-0.0 1916793,0.03652510,0.02481805,0.01143178,-0.01365815,-0.01738651,-0.01 886711,0.01091960,0.00255927,0.00352407,0.00390448,-0.00130271,0.00083 587,0.00331560,-0.00140792,0.00382572,0.00273440,-0.00040244,-0.000859 27,0.00003862,0.01094650,-0.02683615,0.01383579,-0.00382189,-0.0005838 8,0.00319023,-0.00109892,0.00135804,-0.00317089,-0.18801128,0.15619298 ,0.05567551,-0.01265131,0.01389148,-0.00143732,0.00946670,-0.00327816, 0.00292599,0.53057700,0.02330298,0.00199317,-0.01374414,-0.02124535,-0 .10384982,0.03389019,-0.00064395,-0.20203060,0.03380627,0.00934295,-0. 02783431,0.00575242,-0.00138332,0.00066640,-0.00111272,0.00415678,-0.0 0316578,0.00060637,-0.02289809,-0.00126364,0.01610824,0.00215224,-0.00 074485,-0.00046254,-0.00061606,0.00026311,-0.00020586,-0.04631291,-0.0 0813614,0.00252539,0.00260504,0.00203212,0.00261221,0.00229613,-0.0015 6401,0.00260091,0.13098719,-0.27706415,-0.02228060,0.00257481,0.008656 38,0.00549234,0.01758131,-0.01696460,-0.00537650,-0.12476409,0.6232699 9,0.01746690,-0.02852204,0.00294494,0.08722899,0.03974025,-0.13702529, 0.03630923,0.05297649,-0.10665708,-0.01722283,0.00285976,0.01554597,0. 00824538,0.01077782,-0.01605858,0.00325854,0.00202054,0.00697162,0.009 72496,0.00046686,-0.00495536,0.00328204,-0.00146168,0.00284968,0.00023 001,0.00049632,-0.00039425,0.00418055,0.01736245,-0.00401495,0.0043874 5,0.00080513,0.00329960,-0.00233743,-0.00013269,-0.00080299,0.04933067 ,-0.01445333,-0.08907582,0.01472653,-0.01743035,0.00451330,-0.00992050 ,0.01294535,0.00553750,-0.20586598,-0.07964222,0.31553709,-0.00003610, 0.00060315,0.00020498,-0.00076145,0.00203520,0.00015306,-0.03296028,-0 .00674132,-0.00436622,0.00137407,-0.00195982,-0.00079153,-0.00052543,- 0.00061477,0.00177919,-0.00009576,0.00003422,-0.00006289,0.00017837,-0 .00009204,-0.00017003,-0.00037587,0.00048545,-0.00045948,-0.00016637,- 0.00000389,-0.00041898,-0.00458747,-0.00573809,0.01570071,0.00217634,0 .00040708,0.00188146,0.00043850,0.00032176,-0.00110475,0.00323550,-0.0 0716775,0.00369212,-0.00044744,-0.00105553,0.00000128,-0.00155839,-0.0 0065181,-0.00198983,-0.00236564,0.00215922,-0.00231509,0.22218198,0.00 365686,-0.01153009,0.00131808,-0.00973507,0.00366398,0.00763286,0.0196 5585,0.00708272,-0.01352908,-0.00795337,0.00529247,0.00550099,0.007171 99,0.00759781,-0.00651007,-0.00001504,-0.00025490,-0.00008851,-0.00014 995,0.00000496,-0.00034879,0.00018657,-0.00044619,0.00033044,0.0000598 8,-0.00000736,-0.00030831,-0.02569736,-0.01525852,-0.01082251,0.006643 08,0.00001562,0.00768559,-0.00251913,-0.00098365,-0.00373201,-0.037999 20,-0.00595751,-0.00625853,0.00221262,0.00101670,0.00168333,-0.0010377 0,-0.00078006,-0.00150243,0.01504869,-0.02223500,-0.00321103,-0.053897 34,0.62702305,-0.00164373,0.00785144,-0.00178954,0.00501380,-0.0030979 9,-0.00351916,-0.03337455,-0.00545638,0.00983927,0.01321093,-0.0058918 6,-0.00713414,-0.00576642,-0.00755531,0.00595567,0.00035247,0.00014422 ,-0.00001262,0.00023682,0.00027393,0.00012899,0.00023812,-0.00026218,0 .00055412,0.00025339,-0.00020851,0.00005515,0.02850152,-0.00589130,0.0 0303665,-0.00050313,-0.00094740,-0.00194050,-0.01000706,-0.00052897,-0 .01399410,0.01418458,-0.00005587,0.00380369,-0.00150049,-0.00145921,-0 .00084228,0.00062306,0.00029635,0.00030464,-0.00696219,0.01615785,0.00 307203,-0.18966774,0.17902688,0.39757274,-0.00056541,0.00248359,-0.000 85351,0.00206834,-0.00178208,-0.00130267,-0.00159191,0.00075720,-0.000 55793,0.00511814,-0.00168239,-0.00197384,-0.00157166,-0.00264440,0.001 84284,0.00013789,0.00002698,0.00002766,-0.00001852,0.00007843,0.000097 64,0.00023728,-0.00039183,0.00040994,0.00014467,-0.00006893,0.00022188 ,0.00872578,-0.00151934,-0.00397846,-0.00045260,-0.00026563,-0.0001909 2,-0.00165150,-0.00024392,-0.00239829,0.00258101,0.00134491,-0.0005205 1,-0.00013446,-0.00006046,-0.00072763,0.00071255,0.00029357,0.00068486 ,-0.00211054,0.00404446,0.00131131,-0.13496594,0.11520566,0.17694427,0 .11219409,-0.00002605,-0.00128377,0.00026581,-0.00089361,0.00082264,0. 00029664,0.00403904,0.00016978,-0.00207649,-0.00259216,0.00011132,0.00 132151,0.00082352,0.00082122,-0.00080852,-0.00007922,-0.00000113,0.000 00505,-0.00000705,-0.00003160,0.00004687,-0.00011244,0.00026807,-0.000 35561,-0.00015421,0.00008623,-0.00001773,-0.00308001,0.00096793,-0.001 53351,-0.00083742,0.00029503,-0.00129699,0.00032141,0.00014933,0.00016 537,0.00124890,0.00148363,-0.00022407,-0.00013644,0.00002818,0.0004048 9,0.00009106,0.00009610,0.00022314,0.00020214,0.00015456,0.00066572,0. 08927759,-0.17762641,-0.16812679,-0.10857186,0.18451804,0.00022334,-0. 00132547,0.00058362,-0.00086308,0.00080915,0.00039469,0.00657253,0.000 00529,-0.00485932,-0.00219263,0.00075537,0.00209188,0.00094175,0.00164 634,-0.00090726,-0.00021810,-0.00004274,0.00003199,-0.00012280,-0.0001 9729,0.00001951,-0.00008192,0.00009516,-0.00031097,-0.00027882,0.00008 835,-0.00006313,-0.00095384,-0.00460115,-0.00554521,-0.00013912,0.0002 8189,-0.00025930,-0.00186680,0.00025528,-0.00183134,-0.00203248,-0.000 52442,-0.00003801,0.00022559,0.00030945,0.00010206,-0.00024310,-0.0001 6385,-0.00021075,0.00072321,-0.00230510,-0.00085414,0.16950462,-0.2035 1685,-0.33484965,-0.16597006,0.20387422,0.33319081,-0.00215655,0.00890 078,-0.00095204,0.00848722,-0.00322828,-0.00677200,-0.00889807,-0.0056 3023,0.00707949,0.00427382,-0.00295642,-0.00247614,-0.00426359,-0.0051 8585,0.00384892,0.00000166,0.00009746,0.00010942,-0.00010745,-0.000175 95,0.00028686,0.00013279,0.00004076,-0.00000766,-0.00002620,-0.0000206 7,0.00021601,0.01504797,0.00675854,0.00089753,-0.00194854,-0.00027644, -0.00249483,-0.00114561,0.00020306,-0.00179694,0.01698654,0.00608080,0 .00097898,-0.00717078,-0.00384230,-0.00552710,0.00156504,0.00065570,0. 00181387,-0.02171245,0.01666065,-0.00202073,-0.05073860,-0.03083705,0. 00986636,0.01114278,0.02048679,-0.00322830,0.04053002,-0.00464125,0.01 510185,-0.00174520,0.01328375,-0.00502674,-0.00955749,-0.02536203,-0.0 1008572,0.01720025,0.01149074,-0.00583635,-0.00711747,-0.00863214,-0.0 1020736,0.00818669,0.00011412,0.00027819,0.00008073,0.00015554,-0.0000 2010,0.00026624,0.00010569,0.00025876,0.00009805,0.00000428,-0.0000779 5,0.00026761,0.03357723,-0.00585338,0.01414470,0.00076883,0.00032001,0 .00039334,-0.00283778,0.00009083,-0.00354104,0.04357901,-0.00401513,0. 00815266,-0.00761019,-0.00428955,-0.00548406,0.00003199,0.00036477,-0. 00078072,-0.02189114,0.02781716,0.00373666,-0.01740132,-0.41661761,-0. 00426889,-0.00700395,-0.01102914,0.00455636,-0.00773136,0.42882747,-0. 00070039,0.00274072,-0.00037255,0.00267339,-0.00055251,-0.00164562,-0. 00322273,-0.00179798,0.00302834,0.00067105,-0.00111571,-0.00060078,-0. 00138284,-0.00104153,0.00124603,-0.00011681,0.00001385,0.00002230,-0.0 0009122,-0.00016855,0.00014369,-0.00000003,0.00009436,-0.00011374,-0.0 0006162,0.00001153,0.00009491,0.00446922,0.00902569,-0.00103187,-0.002 48536,0.00000950,-0.00186890,0.00042812,0.00136619,0.00138117,0.005299 24,-0.00045348,-0.00906022,-0.00703920,-0.00328026,-0.00425755,0.00144 105,0.00033868,0.00207636,-0.00542270,0.00557750,-0.00043325,0.0084291 1,0.04664997,-0.06024096,-0.00306657,-0.03282953,0.01331453,0.00017831 ,-0.02458843,0.05831814\\0.00000060,0.00000957,0.00000362,0.00000644,- 0.00000286,-0.00000720,-0.00000868,0.00000234,0.00003042,0.00001201,-0 .00000395,-0.00000426,-0.00000974,-0.00000870,0.00000446,0.00000013,0. 00000016,0.00000038,-0.00000320,-0.00000191,-0.00000350,0.00000113,0.0 0000019,0.00000154,0.00000035,-0.00000014,0.00000188,0.00001504,0.0000 2754,-0.00003111,-0.00001056,0.00000089,-0.00001099,0.00000775,-0.0000 0237,0.00001156,0.00002475,-0.00000125,0.00003855,-0.00000530,-0.00000 111,0.00000788,-0.00001857,-0.00000261,-0.00000921,-0.00002033,-0.0000 1100,-0.00002876,0.00001293,0.00006585,-0.00003701,-0.00001532,0.00001 084,0.00002808,0.00001057,-0.00008148,0.00000367\\\@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 28 minutes 4.4 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 15:40:26 2016.