Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023244/Gau-30100.inp" -scrdir="/home/scan-user-1/run/10023244/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30101. 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.3100650.cx1b/rwf ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=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 -3.14375 0.69903 0.14995 C -1.93858 1.3994 0.03995 C -0.72723 -0.70224 -0.06999 C -1.93859 -1.3994 0.04001 C -3.14375 -0.69903 0.14998 H -4.08408 1.24295 0.22993 H -1.93929 2.48634 0.04993 H -1.93929 -2.48634 0.05004 H -4.08408 -1.24294 0.22998 C 0.62406 -1.36986 -0.22997 H 0.78632 -1.81204 -1.23311 H 0.84631 -2.13202 0.55319 C 0.62406 1.36986 -0.23 H 0.84631 2.13203 0.55314 H 0.78633 1.81203 -1.23315 C -0.72722 0.70224 -0.07002 S 1.85517 0. -0.01998 O 2.8228 -0.00002 -1.15832 O 2.34279 0.00002 1.39835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3982 estimate D2E/DX2 ! ! R2 R(1,5) 1.3981 estimate D2E/DX2 ! ! R3 R(1,6) 1.0893 estimate D2E/DX2 ! ! R4 R(2,7) 1.087 estimate D2E/DX2 ! ! R5 R(2,16) 1.402 estimate D2E/DX2 ! ! R6 R(3,4) 1.402 estimate D2E/DX2 ! ! R7 R(3,10) 1.5157 estimate D2E/DX2 ! ! R8 R(3,16) 1.4045 estimate D2E/DX2 ! ! R9 R(4,5) 1.3982 estimate D2E/DX2 ! ! R10 R(4,8) 1.087 estimate D2E/DX2 ! ! R11 R(5,9) 1.0893 estimate D2E/DX2 ! ! R12 R(10,11) 1.1082 estimate D2E/DX2 ! ! R13 R(10,12) 1.1152 estimate D2E/DX2 ! ! R14 R(10,17) 1.8537 estimate D2E/DX2 ! ! R15 R(13,14) 1.1152 estimate D2E/DX2 ! ! R16 R(13,15) 1.1082 estimate D2E/DX2 ! ! R17 R(13,16) 1.5157 estimate D2E/DX2 ! ! R18 R(13,17) 1.8537 estimate D2E/DX2 ! ! R19 R(17,18) 1.494 estimate D2E/DX2 ! ! R20 R(17,19) 1.4998 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0595 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.9829 estimate D2E/DX2 ! ! A3 A(5,1,6) 119.9567 estimate D2E/DX2 ! ! A4 A(1,2,7) 119.9731 estimate D2E/DX2 ! ! A5 A(1,2,16) 120.1211 estimate D2E/DX2 ! ! A6 A(7,2,16) 119.9029 estimate D2E/DX2 ! ! A7 A(4,3,10) 124.0261 estimate D2E/DX2 ! ! A8 A(4,3,16) 119.8197 estimate D2E/DX2 ! ! A9 A(10,3,16) 116.1341 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.121 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.903 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.9729 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.0593 estimate D2E/DX2 ! ! A14 A(1,5,9) 119.9568 estimate D2E/DX2 ! ! A15 A(4,5,9) 119.9829 estimate D2E/DX2 ! ! A16 A(3,10,11) 113.6927 estimate D2E/DX2 ! ! A17 A(3,10,12) 113.8663 estimate D2E/DX2 ! ! A18 A(3,10,17) 104.7523 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4996 estimate D2E/DX2 ! ! A20 A(11,10,17) 107.4667 estimate D2E/DX2 ! ! A21 A(12,10,17) 107.0461 estimate D2E/DX2 ! ! A22 A(14,13,15) 109.4996 estimate D2E/DX2 ! ! A23 A(14,13,16) 113.866 estimate D2E/DX2 ! ! A24 A(14,13,17) 107.0458 estimate D2E/DX2 ! ! A25 A(15,13,16) 113.6933 estimate D2E/DX2 ! ! A26 A(15,13,17) 107.4671 estimate D2E/DX2 ! ! A27 A(16,13,17) 104.752 estimate D2E/DX2 ! ! A28 A(2,16,3) 119.8194 estimate D2E/DX2 ! ! A29 A(2,16,13) 124.026 estimate D2E/DX2 ! ! A30 A(3,16,13) 116.1345 estimate D2E/DX2 ! ! A31 A(10,17,13) 95.2893 estimate D2E/DX2 ! ! A32 A(10,17,18) 110.1097 estimate D2E/DX2 ! ! A33 A(10,17,19) 108.848 estimate D2E/DX2 ! ! A34 A(13,17,18) 110.1097 estimate D2E/DX2 ! ! A35 A(13,17,19) 108.8477 estimate D2E/DX2 ! ! A36 A(18,17,19) 120.6614 estimate D2E/DX2 ! ! D1 D(5,1,2,7) -179.3979 estimate D2E/DX2 ! ! D2 D(5,1,2,16) -0.0266 estimate D2E/DX2 ! ! D3 D(6,1,2,7) 0.9545 estimate D2E/DX2 ! ! D4 D(6,1,2,16) -179.6742 estimate D2E/DX2 ! ! D5 D(2,1,5,4) -0.0001 estimate D2E/DX2 ! ! D6 D(2,1,5,9) -179.6477 estimate D2E/DX2 ! ! D7 D(6,1,5,4) 179.6475 estimate D2E/DX2 ! ! D8 D(6,1,5,9) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,16,3) 0.0267 estimate D2E/DX2 ! ! D10 D(1,2,16,13) 178.3327 estimate D2E/DX2 ! ! D11 D(7,2,16,3) 179.3985 estimate D2E/DX2 ! ! D12 D(7,2,16,13) -2.2956 estimate D2E/DX2 ! ! D13 D(10,3,4,5) -178.3318 estimate D2E/DX2 ! ! D14 D(10,3,4,8) 2.2964 estimate D2E/DX2 ! ! D15 D(16,3,4,5) -0.0264 estimate D2E/DX2 ! ! D16 D(16,3,4,8) -179.3983 estimate D2E/DX2 ! ! D17 D(4,3,10,11) 72.6964 estimate D2E/DX2 ! ! D18 D(4,3,10,12) -53.6566 estimate D2E/DX2 ! ! D19 D(4,3,10,17) -170.2707 estimate D2E/DX2 ! ! D20 D(16,3,10,11) -105.6659 estimate D2E/DX2 ! ! D21 D(16,3,10,12) 127.9811 estimate D2E/DX2 ! ! D22 D(16,3,10,17) 11.367 estimate D2E/DX2 ! ! D23 D(4,3,16,2) -0.0002 estimate D2E/DX2 ! ! D24 D(4,3,16,13) -178.4364 estimate D2E/DX2 ! ! D25 D(10,3,16,2) 178.4353 estimate D2E/DX2 ! ! D26 D(10,3,16,13) -0.0008 estimate D2E/DX2 ! ! D27 D(3,4,5,1) 0.0267 estimate D2E/DX2 ! ! D28 D(3,4,5,9) 179.6741 estimate D2E/DX2 ! ! D29 D(8,4,5,1) 179.3981 estimate D2E/DX2 ! ! D30 D(8,4,5,9) -0.9545 estimate D2E/DX2 ! ! D31 D(3,10,17,13) -15.2257 estimate D2E/DX2 ! ! D32 D(3,10,17,18) -128.9041 estimate D2E/DX2 ! ! D33 D(3,10,17,19) 96.7628 estimate D2E/DX2 ! ! D34 D(11,10,17,13) 106.0041 estimate D2E/DX2 ! ! D35 D(11,10,17,18) -7.6744 estimate D2E/DX2 ! ! D36 D(11,10,17,19) -142.0074 estimate D2E/DX2 ! ! D37 D(12,10,17,13) -136.4478 estimate D2E/DX2 ! ! D38 D(12,10,17,18) 109.8737 estimate D2E/DX2 ! ! D39 D(12,10,17,19) -24.4593 estimate D2E/DX2 ! ! D40 D(14,13,16,2) 53.658 estimate D2E/DX2 ! ! D41 D(14,13,16,3) -127.9791 estimate D2E/DX2 ! ! D42 D(15,13,16,2) -72.6952 estimate D2E/DX2 ! ! D43 D(15,13,16,3) 105.6677 estimate D2E/DX2 ! ! D44 D(17,13,16,2) 170.2714 estimate D2E/DX2 ! ! D45 D(17,13,16,3) -11.3657 estimate D2E/DX2 ! ! D46 D(14,13,17,10) 136.4467 estimate D2E/DX2 ! ! D47 D(14,13,17,18) -109.8748 estimate D2E/DX2 ! ! D48 D(14,13,17,19) 24.4579 estimate D2E/DX2 ! ! D49 D(15,13,17,10) -106.0052 estimate D2E/DX2 ! ! D50 D(15,13,17,18) 7.6733 estimate D2E/DX2 ! ! D51 D(15,13,17,19) 142.006 estimate D2E/DX2 ! ! D52 D(16,13,17,10) 15.2252 estimate D2E/DX2 ! ! D53 D(16,13,17,18) 128.9037 estimate D2E/DX2 ! ! D54 D(16,13,17,19) -96.7635 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.143748 0.699029 0.149950 2 6 0 -1.938584 1.399395 0.039950 3 6 0 -0.727225 -0.702238 -0.069988 4 6 0 -1.938585 -1.399395 0.040013 5 6 0 -3.143748 -0.699028 0.149983 6 1 0 -4.084084 1.242945 0.229925 7 1 0 -1.939291 2.486338 0.049925 8 1 0 -1.939292 -2.486337 0.050036 9 1 0 -4.084085 -1.242943 0.229984 10 6 0 0.624058 -1.369859 -0.229967 11 1 0 0.786322 -1.812042 -1.233107 12 1 0 0.846314 -2.132024 0.553185 13 6 0 0.624058 1.369859 -0.230004 14 1 0 0.846309 2.132032 0.553144 15 1 0 0.786331 1.812033 -1.233147 16 6 0 -0.727224 0.702238 -0.070017 17 16 0 1.855172 -0.000002 -0.019984 18 8 0 2.822796 -0.000019 -1.158318 19 8 0 2.342794 0.000022 1.398352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398225 0.000000 3 C 2.802054 2.428238 0.000000 4 C 2.422372 2.798790 1.401970 0.000000 5 C 1.398057 2.422376 2.426516 1.398222 0.000000 6 H 1.089253 2.159569 3.891296 3.408987 2.159139 7 H 2.157590 1.086989 3.413283 3.885746 3.406947 8 H 3.406942 3.885745 2.160213 1.086988 2.157586 9 H 2.159142 3.408994 3.413335 2.159569 1.089255 10 C 4.315205 3.782692 1.515677 2.576995 3.845873 11 H 4.864543 4.399899 2.208016 3.035824 4.312446 12 H 4.908977 4.526587 2.215549 2.925022 4.258714 13 C 3.845873 2.576991 2.478943 3.782700 4.315211 14 H 4.258711 2.925022 3.301119 4.526579 4.908971 15 H 4.312454 3.035821 3.156794 4.399929 4.864565 16 C 2.426517 1.401968 1.404476 2.428243 2.802059 17 S 5.050418 4.044068 2.676642 4.044069 5.050419 18 O 6.148161 5.105384 3.778918 5.105389 6.148163 19 O 5.670032 4.704646 3.474796 4.704642 5.670030 6 7 8 9 10 6 H 0.000000 7 H 2.485672 0.000000 8 H 4.305814 4.972675 0.000000 9 H 2.485888 4.305822 2.485668 0.000000 10 C 5.404151 4.638896 2.809927 4.732259 0.000000 11 H 5.932475 5.248924 3.087086 5.117165 1.108217 12 H 5.983622 5.416838 2.852770 5.020334 1.115177 13 C 4.732256 2.809919 4.638904 5.404159 2.739718 14 H 5.020331 2.852776 5.416828 5.983617 3.595261 15 H 5.117166 3.087066 5.248958 5.932502 3.340230 16 C 3.413332 2.160210 3.413288 3.891304 2.478938 17 S 6.073066 4.537039 4.537039 6.073068 1.853711 18 O 7.153822 5.506296 5.506304 7.153827 2.751862 19 O 6.649424 5.131888 5.131881 6.649422 2.735334 11 12 13 14 15 11 H 0.000000 12 H 1.815717 0.000000 13 C 3.340215 3.595270 0.000000 14 H 4.330128 4.264056 1.115179 0.000000 15 H 3.624075 4.330146 1.108218 1.815718 0.000000 16 C 3.156771 3.301128 1.515677 2.215547 2.208023 17 S 2.428497 2.427310 1.853718 2.427313 2.428509 18 O 2.726948 3.373599 2.751869 3.373610 2.726962 19 O 3.553978 2.738500 2.735334 2.738487 3.553976 16 17 18 19 16 C 0.000000 17 S 2.676642 0.000000 18 O 3.778916 1.494022 0.000000 19 O 3.474799 1.499817 2.601339 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.147142 0.699027 0.054264 2 6 0 -1.939054 1.399395 -0.016743 3 6 0 -0.724776 -0.702236 -0.087545 4 6 0 -1.939057 -1.399395 -0.016737 5 6 0 -3.147143 -0.699030 0.054269 6 1 0 -4.089570 1.242942 0.103840 7 1 0 -1.940083 2.486338 -0.006775 8 1 0 -1.940087 -2.486337 -0.006763 9 1 0 -4.089573 -1.242946 0.103850 10 6 0 0.630969 -1.369855 -0.203814 11 1 0 0.825544 -1.812018 -1.201200 12 1 0 0.827817 -2.132036 0.586092 13 6 0 0.630969 1.369863 -0.203797 14 1 0 0.827812 2.132020 0.586136 15 1 0 0.825554 1.812057 -1.201167 16 6 0 -0.724775 0.702240 -0.087546 17 16 0 1.854659 -0.000003 0.045845 18 8 0 2.858541 0.000003 -1.060645 19 8 0 2.296221 -0.000007 1.479189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4666941 0.6507057 0.5837883 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 703.7018809253 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= 4.21D-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) = -858.243036440 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0072 ********************************************************************** 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 -- -89.09099 -19.14041 -19.13943 -10.24136 -10.24135 Alpha occ. eigenvalues -- -10.22875 -10.22823 -10.21422 -10.21422 -10.21222 Alpha occ. eigenvalues -- -10.21168 -8.12076 -6.08473 -6.08423 -6.08409 Alpha occ. eigenvalues -- -1.08011 -0.98082 -0.89100 -0.82324 -0.78845 Alpha occ. eigenvalues -- -0.73116 -0.72935 -0.62428 -0.60527 -0.60430 Alpha occ. eigenvalues -- -0.52824 -0.49288 -0.49087 -0.48352 -0.46185 Alpha occ. eigenvalues -- -0.45050 -0.44614 -0.43205 -0.42948 -0.42427 Alpha occ. eigenvalues -- -0.37855 -0.37294 -0.36416 -0.31736 -0.30514 Alpha occ. eigenvalues -- -0.29132 -0.28319 -0.26760 -0.26512 Alpha virt. eigenvalues -- -0.03120 -0.02374 0.04718 0.05293 0.06339 Alpha virt. eigenvalues -- 0.07751 0.09034 0.09836 0.10744 0.11283 Alpha virt. eigenvalues -- 0.13506 0.16296 0.16849 0.17336 0.18380 Alpha virt. eigenvalues -- 0.22125 0.22141 0.29020 0.29535 0.30631 Alpha virt. eigenvalues -- 0.32113 0.35871 0.40825 0.42489 0.46843 Alpha virt. eigenvalues -- 0.47866 0.47872 0.49929 0.50555 0.51110 Alpha virt. eigenvalues -- 0.54998 0.55466 0.56109 0.56574 0.58454 Alpha virt. eigenvalues -- 0.59385 0.59407 0.59807 0.61645 0.62149 Alpha virt. eigenvalues -- 0.65845 0.66759 0.73496 0.74079 0.76783 Alpha virt. eigenvalues -- 0.79099 0.80985 0.81538 0.81820 0.83216 Alpha virt. eigenvalues -- 0.84064 0.84917 0.85437 0.86293 0.87424 Alpha virt. eigenvalues -- 0.90573 0.92307 0.93528 0.93702 0.94142 Alpha virt. eigenvalues -- 0.97507 1.01134 1.03040 1.04271 1.05204 Alpha virt. eigenvalues -- 1.08766 1.11422 1.13508 1.14458 1.15933 Alpha virt. eigenvalues -- 1.18735 1.21658 1.22275 1.22946 1.35664 Alpha virt. eigenvalues -- 1.39121 1.41197 1.43125 1.45099 1.46195 Alpha virt. eigenvalues -- 1.47328 1.47996 1.54595 1.65301 1.67889 Alpha virt. eigenvalues -- 1.73618 1.77402 1.78043 1.79984 1.81716 Alpha virt. eigenvalues -- 1.82720 1.83001 1.83340 1.86239 1.87678 Alpha virt. eigenvalues -- 1.89560 1.89674 1.90292 1.94732 2.00272 Alpha virt. eigenvalues -- 2.03379 2.03503 2.04823 2.04877 2.09503 Alpha virt. eigenvalues -- 2.12928 2.12955 2.15561 2.18776 2.20075 Alpha virt. eigenvalues -- 2.23808 2.24724 2.27965 2.28978 2.31222 Alpha virt. eigenvalues -- 2.34517 2.39790 2.43646 2.57492 2.62085 Alpha virt. eigenvalues -- 2.63416 2.71117 2.71683 2.72954 2.75156 Alpha virt. eigenvalues -- 2.76172 2.79645 2.91025 3.05906 3.37751 Alpha virt. eigenvalues -- 3.85277 3.89900 3.95025 4.06800 4.09039 Alpha virt. eigenvalues -- 4.14172 4.19582 4.29546 4.36893 4.38325 Alpha virt. eigenvalues -- 4.69179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861034 0.525801 -0.042589 -0.026644 0.540733 0.358249 2 C 0.525801 4.985172 -0.020529 -0.055401 -0.026644 -0.038322 3 C -0.042589 -0.020529 4.778205 0.497136 -0.017906 0.001014 4 C -0.026644 -0.055401 0.497136 4.985171 0.525802 0.004220 5 C 0.540733 -0.026644 -0.017906 0.525802 4.861033 -0.040286 6 H 0.358249 -0.038322 0.001014 0.004220 -0.040286 0.579751 7 H -0.042201 0.357645 0.004870 0.000628 0.004400 -0.005010 8 H 0.004400 0.000628 -0.042038 0.357645 -0.042201 -0.000178 9 H -0.040286 0.004219 0.003566 -0.038322 0.358249 -0.005065 10 C -0.000105 0.013108 0.267177 -0.057852 0.006382 0.000009 11 H 0.000036 -0.000235 -0.022628 -0.003135 -0.000040 0.000000 12 H 0.000028 -0.000231 -0.019158 -0.002544 0.000028 0.000000 13 C 0.006382 -0.057852 -0.042257 0.013108 -0.000105 -0.000168 14 H 0.000028 -0.002544 -0.000486 -0.000231 0.000028 -0.000002 15 H -0.000040 -0.003135 -0.001895 -0.000235 0.000036 0.000000 16 C -0.017906 0.497135 0.554194 -0.020529 -0.042589 0.003566 17 S -0.000105 -0.002151 -0.020303 -0.002150 -0.000105 0.000002 18 O 0.000000 -0.000041 0.000891 -0.000041 0.000000 0.000000 19 O 0.000001 -0.000118 -0.000802 -0.000118 0.000001 0.000000 7 8 9 10 11 12 1 C -0.042201 0.004400 -0.040286 -0.000105 0.000036 0.000028 2 C 0.357645 0.000628 0.004219 0.013108 -0.000235 -0.000231 3 C 0.004870 -0.042038 0.003566 0.267177 -0.022628 -0.019158 4 C 0.000628 0.357645 -0.038322 -0.057852 -0.003135 -0.002544 5 C 0.004400 -0.042201 0.358249 0.006382 -0.000040 0.000028 6 H -0.005010 -0.000178 -0.005065 0.000009 0.000000 0.000000 7 H 0.587147 0.000018 -0.000178 -0.000189 0.000002 0.000002 8 H 0.000018 0.587147 -0.005010 -0.007870 0.000585 0.001607 9 H -0.000178 -0.005010 0.579750 -0.000168 0.000000 -0.000002 10 C -0.000189 -0.007870 -0.000168 5.790269 0.330211 0.338671 11 H 0.000002 0.000585 0.000000 0.330211 0.506951 -0.024358 12 H 0.000002 0.001607 -0.000002 0.338671 -0.024358 0.497950 13 C -0.007870 -0.000189 0.000009 -0.106163 0.001597 0.002968 14 H 0.001607 0.000002 0.000000 0.002968 -0.000100 0.000025 15 H 0.000585 0.000002 0.000000 0.001597 0.000339 -0.000100 16 C -0.042038 0.004870 0.001014 -0.042256 -0.001895 -0.000486 17 S 0.000086 0.000086 0.000002 0.136758 -0.008356 -0.014126 18 O 0.000000 0.000000 0.000000 -0.048297 0.001733 0.000765 19 O -0.000001 -0.000001 0.000000 -0.049985 0.001339 0.001657 13 14 15 16 17 18 1 C 0.006382 0.000028 -0.000040 -0.017906 -0.000105 0.000000 2 C -0.057852 -0.002544 -0.003135 0.497135 -0.002151 -0.000041 3 C -0.042257 -0.000486 -0.001895 0.554194 -0.020303 0.000891 4 C 0.013108 -0.000231 -0.000235 -0.020529 -0.002150 -0.000041 5 C -0.000105 0.000028 0.000036 -0.042589 -0.000105 0.000000 6 H -0.000168 -0.000002 0.000000 0.003566 0.000002 0.000000 7 H -0.007870 0.001607 0.000585 -0.042038 0.000086 0.000000 8 H -0.000189 0.000002 0.000002 0.004870 0.000086 0.000000 9 H 0.000009 0.000000 0.000000 0.001014 0.000002 0.000000 10 C -0.106163 0.002968 0.001597 -0.042256 0.136758 -0.048297 11 H 0.001597 -0.000100 0.000339 -0.001895 -0.008356 0.001733 12 H 0.002968 0.000025 -0.000100 -0.000486 -0.014126 0.000765 13 C 5.790266 0.338671 0.330211 0.267179 0.136761 -0.048297 14 H 0.338671 0.497951 -0.024358 -0.019158 -0.014127 0.000765 15 H 0.330211 -0.024358 0.506951 -0.022627 -0.008356 0.001733 16 C 0.267179 -0.019158 -0.022627 4.778202 -0.020305 0.000891 17 S 0.136761 -0.014127 -0.008356 -0.020305 13.843934 0.414249 18 O -0.048297 0.000765 0.001733 0.000891 0.414249 8.248387 19 O -0.049985 0.001657 0.001339 -0.000802 0.422210 -0.040614 19 1 C 0.000001 2 C -0.000118 3 C -0.000802 4 C -0.000118 5 C 0.000001 6 H 0.000000 7 H -0.000001 8 H -0.000001 9 H 0.000000 10 C -0.049985 11 H 0.001339 12 H 0.001657 13 C -0.049985 14 H 0.001657 15 H 0.001339 16 C -0.000802 17 S 0.422210 18 O -0.040614 19 O 8.245932 Mulliken charges: 1 1 C -0.126818 2 C -0.176508 3 C 0.123537 4 C -0.176507 5 C -0.126817 6 H 0.142220 7 H 0.140495 8 H 0.140495 9 H 0.142221 10 C -0.574266 11 H 0.217956 12 H 0.217303 13 C -0.574266 14 H 0.217303 15 H 0.217955 16 C 0.123539 17 S 1.135994 18 O -0.532126 19 O -0.531709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015402 2 C -0.036013 3 C 0.123537 4 C -0.036012 5 C 0.015403 10 C -0.139008 13 C -0.139009 16 C 0.123539 17 S 1.135994 18 O -0.532126 19 O -0.531709 Electronic spatial extent (au): = 1950.0535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3913 Y= 0.0000 Z= -1.0104 Tot= 5.4852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.8709 YY= -59.4202 ZZ= -77.0771 XY= 0.0000 XZ= -1.1631 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7482 YY= 12.7025 ZZ= -4.9544 XY= 0.0000 XZ= -1.1631 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -56.8348 YYY= -0.0001 ZZZ= -4.4920 XYY= 5.3612 XXY= -0.0001 XXZ= 4.4892 XZZ= 0.5988 YZZ= 0.0001 YYZ= 0.5881 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1846.8651 YYYY= -446.1407 ZZZZ= -207.5659 XXXY= 0.0003 XXXZ= 7.7777 YYYX= 0.0001 YYYZ= -0.0003 ZZZX= -7.7838 ZZZY= 0.0002 XXYY= -355.7043 XXZZ= -396.0830 YYZZ= -112.4197 XXYZ= 0.0000 YYXZ= -0.4147 ZZXY= 0.0001 N-N= 7.037018809253D+02 E-N=-3.422591648356D+03 KE= 8.521340377323D+02 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 0.002055436 0.001541720 -0.000754163 2 6 0.000355805 -0.002066308 0.001509712 3 6 0.000002385 -0.003372770 -0.001765746 4 6 0.000359223 0.002066730 0.001509124 5 6 0.002053281 -0.001540905 -0.000753998 6 1 0.002085907 -0.000601774 0.000152663 7 1 0.000138718 -0.000095560 -0.000419619 8 1 0.000139272 0.000095186 -0.000419730 9 1 0.002087155 0.000602714 0.000152548 10 6 0.001393480 -0.006813209 0.003971762 11 1 -0.000846369 0.004031851 0.007816073 12 1 -0.002297646 0.008974086 -0.009493172 13 6 0.001394808 0.006811823 0.003972682 14 1 -0.002297734 -0.008974684 -0.009493876 15 1 -0.000846650 -0.004032449 0.007816261 16 6 0.000002375 0.003371905 -0.001765803 17 16 0.019978961 0.000002531 0.006944107 18 8 -0.015564071 0.000000030 0.018800038 19 8 -0.010194336 -0.000000916 -0.027778863 ------------------------------------------------------------------- Cartesian Forces: Max 0.027778863 RMS 0.006781677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029583952 RMS 0.004451481 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00353 0.00982 0.01254 0.01534 0.02083 Eigenvalues --- 0.02086 0.02088 0.02109 0.02113 0.02114 Eigenvalues --- 0.03140 0.04877 0.06026 0.06212 0.06504 Eigenvalues --- 0.07429 0.07806 0.07828 0.08176 0.09476 Eigenvalues --- 0.10471 0.12696 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.22000 0.22093 0.22388 0.22648 Eigenvalues --- 0.23305 0.24007 0.24633 0.29727 0.30539 Eigenvalues --- 0.32058 0.32058 0.32789 0.32790 0.34899 Eigenvalues --- 0.34899 0.35163 0.35163 0.39942 0.41486 Eigenvalues --- 0.44554 0.45510 0.45626 0.45926 0.76737 Eigenvalues --- 0.78691 RFO step: Lambda=-4.20123040D-03 EMin= 3.52535456D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01833210 RMS(Int)= 0.00011902 Iteration 2 RMS(Cart)= 0.00015656 RMS(Int)= 0.00002060 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64226 -0.00404 0.00000 -0.00866 -0.00867 2.63359 R2 2.64194 0.00009 0.00000 0.00032 0.00030 2.64225 R3 2.05839 -0.00209 0.00000 -0.00592 -0.00592 2.05247 R4 2.05411 -0.00010 0.00000 -0.00028 -0.00028 2.05383 R5 2.64934 -0.00462 0.00000 -0.01017 -0.01016 2.63917 R6 2.64934 -0.00462 0.00000 -0.01018 -0.01017 2.63917 R7 2.86421 -0.00533 0.00000 -0.01727 -0.01727 2.84695 R8 2.65408 -0.00033 0.00000 -0.00119 -0.00116 2.65292 R9 2.64226 -0.00404 0.00000 -0.00866 -0.00867 2.63359 R10 2.05411 -0.00010 0.00000 -0.00028 -0.00028 2.05383 R11 2.05839 -0.00209 0.00000 -0.00592 -0.00592 2.05247 R12 2.09423 -0.00881 0.00000 -0.02652 -0.02652 2.06771 R13 2.10738 -0.01326 0.00000 -0.04082 -0.04082 2.06656 R14 3.50301 -0.00484 0.00000 -0.02083 -0.02084 3.48216 R15 2.10738 -0.01326 0.00000 -0.04082 -0.04082 2.06656 R16 2.09423 -0.00881 0.00000 -0.02652 -0.02652 2.06770 R17 2.86421 -0.00533 0.00000 -0.01727 -0.01727 2.84695 R18 3.50302 -0.00484 0.00000 -0.02084 -0.02085 3.48217 R19 2.82329 -0.02440 0.00000 -0.03085 -0.03085 2.79244 R20 2.83424 -0.02958 0.00000 -0.03834 -0.03834 2.79590 A1 2.09543 0.00057 0.00000 0.00278 0.00277 2.09820 A2 2.09410 -0.00081 0.00000 -0.00455 -0.00457 2.08953 A3 2.09364 0.00024 0.00000 0.00183 0.00181 2.09545 A4 2.09392 0.00086 0.00000 0.00422 0.00420 2.09813 A5 2.09651 -0.00135 0.00000 -0.00619 -0.00617 2.09034 A6 2.09270 0.00050 0.00000 0.00203 0.00201 2.09471 A7 2.16466 -0.00034 0.00000 -0.00024 -0.00035 2.16432 A8 2.09125 0.00078 0.00000 0.00341 0.00338 2.09463 A9 2.02692 -0.00043 0.00000 -0.00269 -0.00272 2.02421 A10 2.09651 -0.00135 0.00000 -0.00619 -0.00617 2.09034 A11 2.09270 0.00049 0.00000 0.00203 0.00201 2.09471 A12 2.09392 0.00086 0.00000 0.00423 0.00421 2.09813 A13 2.09543 0.00057 0.00000 0.00278 0.00277 2.09820 A14 2.09364 0.00024 0.00000 0.00182 0.00181 2.09545 A15 2.09410 -0.00081 0.00000 -0.00455 -0.00457 2.08953 A16 1.98431 0.00010 0.00000 0.00152 0.00152 1.98583 A17 1.98734 0.00009 0.00000 0.00325 0.00324 1.99058 A18 1.82827 0.00049 0.00000 0.00143 0.00145 1.82973 A19 1.91113 0.00013 0.00000 0.00058 0.00056 1.91169 A20 1.87565 -0.00060 0.00000 -0.00564 -0.00566 1.86999 A21 1.86831 -0.00028 0.00000 -0.00198 -0.00199 1.86632 A22 1.91113 0.00013 0.00000 0.00058 0.00056 1.91169 A23 1.98734 0.00009 0.00000 0.00325 0.00324 1.99057 A24 1.86830 -0.00028 0.00000 -0.00198 -0.00199 1.86632 A25 1.98432 0.00010 0.00000 0.00152 0.00151 1.98584 A26 1.87565 -0.00060 0.00000 -0.00564 -0.00566 1.86999 A27 1.82827 0.00049 0.00000 0.00143 0.00146 1.82972 A28 2.09124 0.00078 0.00000 0.00341 0.00339 2.09463 A29 2.16466 -0.00034 0.00000 -0.00024 -0.00035 2.16432 A30 2.02693 -0.00043 0.00000 -0.00269 -0.00272 2.02421 A31 1.66311 -0.00003 0.00000 0.00024 0.00023 1.66334 A32 1.92178 0.00023 0.00000 0.00258 0.00257 1.92435 A33 1.89976 -0.00030 0.00000 -0.00338 -0.00338 1.89638 A34 1.92178 0.00023 0.00000 0.00258 0.00258 1.92435 A35 1.89975 -0.00030 0.00000 -0.00338 -0.00337 1.89638 A36 2.10594 0.00012 0.00000 0.00108 0.00108 2.10702 D1 -3.13108 -0.00002 0.00000 0.00052 0.00052 -3.13056 D2 -0.00046 0.00014 0.00000 0.00684 0.00684 0.00638 D3 0.01666 -0.00026 0.00000 -0.00970 -0.00969 0.00697 D4 -3.13591 -0.00010 0.00000 -0.00339 -0.00337 -3.13928 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13544 -0.00023 0.00000 -0.01020 -0.01023 3.13751 D7 3.13544 0.00023 0.00000 0.01020 0.01023 -3.13752 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00047 -0.00014 0.00000 -0.00682 -0.00683 -0.00636 D10 3.11249 0.00026 0.00000 0.01362 0.01365 3.12614 D11 3.13109 0.00002 0.00000 -0.00050 -0.00051 3.13058 D12 -0.04007 0.00042 0.00000 0.01994 0.01997 -0.02010 D13 -3.11248 -0.00026 0.00000 -0.01362 -0.01365 -3.12613 D14 0.04008 -0.00042 0.00000 -0.01995 -0.01997 0.02011 D15 -0.00046 0.00014 0.00000 0.00682 0.00683 0.00636 D16 -3.13109 -0.00002 0.00000 0.00050 0.00051 -3.13058 D17 1.26879 0.00058 0.00000 0.02923 0.02921 1.29800 D18 -0.93648 0.00023 0.00000 0.02427 0.02425 -0.91223 D19 -2.97179 0.00021 0.00000 0.02409 0.02407 -2.94772 D20 -1.84422 0.00018 0.00000 0.00938 0.00939 -1.83483 D21 2.23369 -0.00017 0.00000 0.00442 0.00443 2.23812 D22 0.19839 -0.00019 0.00000 0.00424 0.00424 0.20264 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.11430 -0.00037 0.00000 -0.01890 -0.01891 -3.13321 D25 3.11428 0.00037 0.00000 0.01890 0.01892 3.13320 D26 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D27 0.00047 -0.00014 0.00000 -0.00684 -0.00684 -0.00638 D28 3.13591 0.00010 0.00000 0.00339 0.00337 3.13928 D29 3.13109 0.00002 0.00000 -0.00052 -0.00053 3.13056 D30 -0.01666 0.00026 0.00000 0.00970 0.00969 -0.00697 D31 -0.26574 0.00021 0.00000 -0.00615 -0.00616 -0.27190 D32 -2.24980 -0.00010 0.00000 -0.00976 -0.00976 -2.25957 D33 1.68883 -0.00020 0.00000 -0.01051 -0.01051 1.67832 D34 1.85012 0.00029 0.00000 -0.00644 -0.00645 1.84367 D35 -0.13394 -0.00002 0.00000 -0.01005 -0.01006 -0.14400 D36 -2.47850 -0.00012 0.00000 -0.01080 -0.01081 -2.48930 D37 -2.38146 -0.00001 0.00000 -0.00966 -0.00967 -2.39113 D38 1.91766 -0.00032 0.00000 -0.01328 -0.01328 1.90438 D39 -0.42690 -0.00042 0.00000 -0.01403 -0.01403 -0.44092 D40 0.93651 -0.00023 0.00000 -0.02428 -0.02426 0.91225 D41 -2.23366 0.00017 0.00000 -0.00443 -0.00444 -2.23810 D42 -1.26877 -0.00058 0.00000 -0.02924 -0.02922 -1.29799 D43 1.84425 -0.00018 0.00000 -0.00939 -0.00940 1.83485 D44 2.97180 -0.00021 0.00000 -0.02410 -0.02407 2.94773 D45 -0.19837 0.00019 0.00000 -0.00425 -0.00425 -0.20262 D46 2.38144 0.00001 0.00000 0.00967 0.00968 2.39112 D47 -1.91768 0.00032 0.00000 0.01328 0.01328 -1.90440 D48 0.42687 0.00042 0.00000 0.01404 0.01404 0.44091 D49 -1.85014 -0.00029 0.00000 0.00645 0.00646 -1.84368 D50 0.13392 0.00002 0.00000 0.01006 0.01006 0.14398 D51 2.47847 0.00012 0.00000 0.01082 0.01082 2.48929 D52 0.26573 -0.00021 0.00000 0.00615 0.00616 0.27189 D53 2.24979 0.00010 0.00000 0.00976 0.00976 2.25956 D54 -1.68884 0.00020 0.00000 0.01052 0.01052 -1.67832 Item Value Threshold Converged? Maximum Force 0.029584 0.000450 NO RMS Force 0.004451 0.000300 NO Maximum Displacement 0.091511 0.001800 NO RMS Displacement 0.018333 0.001200 NO Predicted change in Energy=-2.138767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129582 0.699111 0.154090 2 6 0 -1.930906 1.400513 0.038186 3 6 0 -0.727966 -0.701933 -0.085843 4 6 0 -1.930903 -1.400511 0.038241 5 6 0 -3.129580 -0.699106 0.154118 6 1 0 -4.064878 1.243165 0.248356 7 1 0 -1.929959 2.487305 0.048481 8 1 0 -1.929953 -2.487302 0.048579 9 1 0 -4.064875 -1.243158 0.248407 10 6 0 0.617993 -1.361848 -0.236075 11 1 0 0.791177 -1.790036 -1.227991 12 1 0 0.834153 -2.112657 0.529085 13 6 0 0.617991 1.361845 -0.236114 14 1 0 0.834147 2.112667 0.529033 15 1 0 0.791180 1.790015 -1.228037 16 6 0 -0.727967 0.701932 -0.085869 17 16 0 1.838847 0.000001 -0.011672 18 8 0 2.815002 -0.000019 -1.121046 19 8 0 2.294368 0.000021 1.395986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393636 0.000000 3 C 2.790743 2.425433 0.000000 4 C 2.420467 2.801024 1.396591 0.000000 5 C 1.398217 2.420466 2.413573 1.393636 0.000000 6 H 1.086122 2.150061 3.876864 3.403971 2.157795 7 H 2.155896 1.086841 3.410874 3.887829 3.406385 8 H 3.406387 3.887829 2.156475 1.086841 2.155897 9 H 2.157795 3.403970 3.397000 2.150062 1.086122 10 C 4.294659 3.768653 1.506541 2.563906 3.825674 11 H 4.845446 4.380929 2.190038 3.027341 4.297986 12 H 4.874202 4.497654 2.192828 2.897173 4.224914 13 C 3.825674 2.563906 2.468474 3.768653 4.294658 14 H 4.224911 2.897174 3.277231 4.497644 4.874193 15 H 4.297990 3.027339 3.134041 4.380941 4.845454 16 C 2.413574 1.396591 1.403865 2.425433 2.790742 17 S 5.020111 4.021810 2.662093 4.021808 5.020109 18 O 6.119871 5.082219 3.757253 5.082218 6.119870 19 O 5.608054 4.653810 3.438469 4.653803 5.608050 6 7 8 9 10 6 H 0.000000 7 H 2.479055 0.000000 8 H 4.302814 4.974607 0.000000 9 H 2.486324 4.302812 2.479056 0.000000 10 C 5.380525 4.624825 2.799947 4.709359 0.000000 11 H 5.912798 5.227772 3.085507 5.104906 1.094183 12 H 5.944817 5.388037 2.830463 4.983500 1.093576 13 C 4.709358 2.799947 4.624825 5.380524 2.723694 14 H 4.983499 2.830471 5.388024 5.944807 3.564319 15 H 5.104907 3.085500 5.227786 5.912807 3.308810 16 C 3.397000 2.156476 3.410874 3.876863 2.468473 17 S 6.038794 4.515993 4.515989 6.038792 1.842681 18 O 7.124150 5.483541 5.483538 7.124149 2.732142 19 O 6.580462 5.084023 5.084012 6.580457 2.707129 11 12 13 14 15 11 H 0.000000 12 H 1.786966 0.000000 13 C 3.308802 3.564326 0.000000 14 H 4.280196 4.225324 1.093576 0.000000 15 H 3.580051 4.280207 1.094182 1.786966 0.000000 16 C 3.134030 3.277239 1.506540 2.192825 2.190041 17 S 2.404428 2.401073 1.842684 2.401071 2.404434 18 O 2.703972 3.333157 2.732148 3.333165 2.703983 19 O 3.514136 2.710564 2.707131 2.710558 3.514136 16 17 18 19 16 C 0.000000 17 S 2.662095 0.000000 18 O 3.757254 1.477697 0.000000 19 O 3.438472 1.479527 2.570313 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.127466 0.699107 0.059490 2 6 0 -1.925733 1.400511 -0.018559 3 6 0 -0.719479 -0.701932 -0.104645 4 6 0 -1.925729 -1.400513 -0.018555 5 6 0 -3.127463 -0.699110 0.059492 6 1 0 -4.065269 1.243159 0.124236 7 1 0 -1.925111 2.487303 -0.008219 8 1 0 -1.925104 -2.487304 -0.008212 9 1 0 -4.065265 -1.243164 0.124242 10 6 0 0.630547 -1.361844 -0.212387 11 1 0 0.834913 -1.790014 -1.198359 12 1 0 0.822480 -2.112667 0.559193 13 6 0 0.630544 1.361849 -0.212376 14 1 0 0.822473 2.112657 0.559218 15 1 0 0.834914 1.790037 -1.198340 16 6 0 -0.719481 0.701933 -0.104646 17 16 0 1.843719 0.000001 0.050414 18 8 0 2.854359 0.000001 -1.027638 19 8 0 2.254642 -0.000004 1.471731 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4922463 0.6599836 0.5908613 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 708.2809343945 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= 4.10D-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 0.000001 0.001178 0.000000 Ang= 0.13 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) = -858.245477904 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0068 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 -0.000477091 -0.000189685 0.000010557 2 6 -0.000054000 -0.000049497 0.000513312 3 6 0.000179010 -0.001131333 -0.000501798 4 6 -0.000054360 0.000049636 0.000513267 5 6 -0.000477309 0.000189424 0.000010609 6 1 -0.000205429 -0.000069563 0.000079274 7 1 -0.000020584 0.000003926 -0.000178942 8 1 -0.000020743 -0.000003936 -0.000178976 9 1 -0.000205456 0.000069454 0.000079255 10 6 0.001056363 0.001196621 0.000549516 11 1 -0.000068297 0.000025913 -0.000381340 12 1 -0.000113555 -0.000357513 -0.000109053 13 6 0.001057145 -0.001197011 0.000550080 14 1 -0.000113531 0.000357751 -0.000109251 15 1 -0.000068298 -0.000026080 -0.000381528 16 6 0.000178579 0.001131449 -0.000501700 17 16 0.007579270 0.000000077 0.002675624 18 8 -0.005171120 0.000000383 0.006310945 19 8 -0.003000593 -0.000000016 -0.008949852 ------------------------------------------------------------------- Cartesian Forces: Max 0.008949852 RMS 0.002012899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009438697 RMS 0.001210931 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.44D-03 DEPred=-2.14D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0410D-01 Trust test= 1.14D+00 RLast= 1.35D-01 DXMaxT set to 4.04D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.00981 0.01253 0.01534 0.02081 Eigenvalues --- 0.02086 0.02088 0.02109 0.02113 0.02114 Eigenvalues --- 0.03145 0.04868 0.06029 0.06214 0.06510 Eigenvalues --- 0.07423 0.07828 0.07832 0.08178 0.09480 Eigenvalues --- 0.10477 0.12700 0.15999 0.16000 0.16000 Eigenvalues --- 0.16020 0.22000 0.22083 0.22242 0.22637 Eigenvalues --- 0.23313 0.23993 0.24651 0.29715 0.30703 Eigenvalues --- 0.32058 0.32441 0.32789 0.34379 0.34899 Eigenvalues --- 0.35161 0.35163 0.35203 0.39971 0.41502 Eigenvalues --- 0.44536 0.45626 0.45745 0.46863 0.61765 Eigenvalues --- 0.77940 RFO step: Lambda=-2.60931928D-04 EMin= 3.50640469D-03 Quartic linear search produced a step of 0.16350. Iteration 1 RMS(Cart)= 0.01833886 RMS(Int)= 0.00016901 Iteration 2 RMS(Cart)= 0.00021218 RMS(Int)= 0.00002828 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63359 0.00063 -0.00142 0.00260 0.00118 2.63477 R2 2.64225 -0.00019 0.00005 -0.00042 -0.00037 2.64188 R3 2.05247 0.00015 -0.00097 0.00116 0.00019 2.05267 R4 2.05383 0.00000 -0.00005 0.00004 -0.00001 2.05382 R5 2.63917 0.00063 -0.00166 0.00270 0.00104 2.64021 R6 2.63917 0.00063 -0.00166 0.00270 0.00104 2.64021 R7 2.84695 0.00034 -0.00282 0.00335 0.00054 2.84749 R8 2.65292 0.00062 -0.00019 0.00185 0.00167 2.65459 R9 2.63359 0.00063 -0.00142 0.00260 0.00118 2.63477 R10 2.05383 0.00000 -0.00005 0.00004 -0.00001 2.05382 R11 2.05247 0.00015 -0.00097 0.00116 0.00019 2.05267 R12 2.06771 0.00032 -0.00434 0.00414 -0.00019 2.06751 R13 2.06656 0.00015 -0.00667 0.00514 -0.00153 2.06503 R14 3.48216 -0.00054 -0.00341 -0.00069 -0.00411 3.47806 R15 2.06656 0.00015 -0.00667 0.00514 -0.00153 2.06503 R16 2.06770 0.00032 -0.00434 0.00414 -0.00019 2.06751 R17 2.84695 0.00034 -0.00282 0.00335 0.00054 2.84749 R18 3.48217 -0.00054 -0.00341 -0.00069 -0.00411 3.47806 R19 2.79244 -0.00815 -0.00504 -0.00871 -0.01375 2.77869 R20 2.79590 -0.00944 -0.00627 -0.01015 -0.01642 2.77948 A1 2.09820 -0.00007 0.00045 -0.00076 -0.00030 2.09790 A2 2.08953 0.00021 -0.00075 0.00201 0.00125 2.09078 A3 2.09545 -0.00014 0.00030 -0.00124 -0.00095 2.09450 A4 2.09813 -0.00016 0.00069 -0.00117 -0.00048 2.09765 A5 2.09034 0.00032 -0.00101 0.00204 0.00102 2.09136 A6 2.09471 -0.00016 0.00033 -0.00086 -0.00053 2.09418 A7 2.16432 0.00060 -0.00006 0.00395 0.00393 2.16825 A8 2.09463 -0.00025 0.00055 -0.00127 -0.00071 2.09392 A9 2.02421 -0.00035 -0.00044 -0.00268 -0.00320 2.02101 A10 2.09034 0.00032 -0.00101 0.00204 0.00102 2.09136 A11 2.09471 -0.00016 0.00033 -0.00086 -0.00053 2.09418 A12 2.09813 -0.00016 0.00069 -0.00117 -0.00048 2.09765 A13 2.09820 -0.00007 0.00045 -0.00076 -0.00030 2.09789 A14 2.09545 -0.00014 0.00030 -0.00124 -0.00095 2.09450 A15 2.08953 0.00021 -0.00075 0.00201 0.00125 2.09078 A16 1.98583 -0.00011 0.00025 -0.00102 -0.00074 1.98509 A17 1.99058 -0.00021 0.00053 -0.00143 -0.00087 1.98971 A18 1.82973 0.00035 0.00024 -0.00074 -0.00061 1.82911 A19 1.91169 0.00002 0.00009 -0.00053 -0.00045 1.91124 A20 1.86999 -0.00006 -0.00092 0.00185 0.00095 1.87094 A21 1.86632 0.00005 -0.00032 0.00235 0.00207 1.86839 A22 1.91169 0.00002 0.00009 -0.00053 -0.00046 1.91124 A23 1.99057 -0.00021 0.00053 -0.00142 -0.00087 1.98971 A24 1.86632 0.00005 -0.00032 0.00235 0.00207 1.86839 A25 1.98584 -0.00011 0.00025 -0.00102 -0.00074 1.98510 A26 1.86999 -0.00006 -0.00093 0.00185 0.00095 1.87094 A27 1.82972 0.00035 0.00024 -0.00074 -0.00061 1.82911 A28 2.09463 -0.00025 0.00055 -0.00127 -0.00071 2.09392 A29 2.16432 0.00060 -0.00006 0.00395 0.00394 2.16825 A30 2.02421 -0.00035 -0.00045 -0.00268 -0.00320 2.02101 A31 1.66334 -0.00003 0.00004 -0.00337 -0.00349 1.65985 A32 1.92435 0.00004 0.00042 0.00089 0.00135 1.92570 A33 1.89638 0.00002 -0.00055 0.00069 0.00017 1.89655 A34 1.92435 0.00004 0.00042 0.00089 0.00135 1.92570 A35 1.89638 0.00002 -0.00055 0.00069 0.00017 1.89655 A36 2.10702 -0.00008 0.00018 -0.00044 -0.00029 2.10673 D1 -3.13056 -0.00005 0.00009 -0.00288 -0.00279 -3.13335 D2 0.00638 -0.00001 0.00112 -0.00201 -0.00089 0.00549 D3 0.00697 -0.00007 -0.00158 -0.00138 -0.00296 0.00401 D4 -3.13928 -0.00002 -0.00055 -0.00051 -0.00106 -3.14034 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13751 -0.00001 -0.00167 0.00151 -0.00016 3.13735 D7 -3.13752 0.00001 0.00167 -0.00151 0.00017 -3.13735 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00636 0.00001 -0.00112 0.00201 0.00089 -0.00547 D10 3.12614 0.00011 0.00223 0.00319 0.00544 3.13158 D11 3.13058 0.00005 -0.00008 0.00287 0.00278 3.13337 D12 -0.02010 0.00015 0.00326 0.00405 0.00733 -0.01277 D13 -3.12613 -0.00011 -0.00223 -0.00319 -0.00544 -3.13157 D14 0.02011 -0.00015 -0.00327 -0.00406 -0.00733 0.01277 D15 0.00636 -0.00001 0.00112 -0.00201 -0.00089 0.00548 D16 -3.13058 -0.00005 0.00008 -0.00287 -0.00278 -3.13337 D17 1.29800 0.00006 0.00478 0.01898 0.02376 1.32176 D18 -0.91223 0.00032 0.00397 0.02187 0.02582 -0.88641 D19 -2.94772 0.00015 0.00393 0.02023 0.02415 -2.92357 D20 -1.83483 -0.00003 0.00153 0.01783 0.01938 -1.81546 D21 2.23812 0.00023 0.00072 0.02073 0.02143 2.25955 D22 0.20264 0.00006 0.00069 0.01908 0.01976 0.22240 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.13321 -0.00010 -0.00309 -0.00112 -0.00421 -3.13742 D25 3.13320 0.00010 0.00309 0.00113 0.00422 3.13742 D26 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00638 0.00001 -0.00112 0.00201 0.00089 -0.00549 D28 3.13928 0.00002 0.00055 0.00051 0.00106 3.14034 D29 3.13056 0.00005 -0.00009 0.00288 0.00279 3.13335 D30 -0.00697 0.00007 0.00158 0.00137 0.00296 -0.00401 D31 -0.27190 -0.00012 -0.00101 -0.02575 -0.02676 -0.29865 D32 -2.25957 -0.00015 -0.00160 -0.02546 -0.02704 -2.28661 D33 1.67832 -0.00010 -0.00172 -0.02619 -0.02792 1.65039 D34 1.84367 -0.00009 -0.00105 -0.02639 -0.02746 1.81621 D35 -0.14400 -0.00013 -0.00164 -0.02610 -0.02774 -0.17174 D36 -2.48930 -0.00007 -0.00177 -0.02683 -0.02862 -2.51793 D37 -2.39113 -0.00008 -0.00158 -0.02488 -0.02646 -2.41759 D38 1.90438 -0.00012 -0.00217 -0.02460 -0.02674 1.87764 D39 -0.44092 -0.00006 -0.00229 -0.02533 -0.02763 -0.46855 D40 0.91225 -0.00032 -0.00397 -0.02188 -0.02583 0.88642 D41 -2.23810 -0.00023 -0.00073 -0.02074 -0.02144 -2.25954 D42 -1.29799 -0.00006 -0.00478 -0.01898 -0.02377 -1.32176 D43 1.83485 0.00003 -0.00154 -0.01784 -0.01939 1.81546 D44 2.94773 -0.00015 -0.00394 -0.02023 -0.02415 2.92357 D45 -0.20262 -0.00006 -0.00070 -0.01909 -0.01977 -0.22239 D46 2.39112 0.00008 0.00158 0.02489 0.02647 2.41759 D47 -1.90440 0.00012 0.00217 0.02460 0.02675 -1.87764 D48 0.44091 0.00006 0.00230 0.02533 0.02763 0.46854 D49 -1.84368 0.00009 0.00106 0.02639 0.02746 -1.81622 D50 0.14398 0.00013 0.00164 0.02611 0.02775 0.17174 D51 2.48929 0.00007 0.00177 0.02683 0.02863 2.51792 D52 0.27189 0.00012 0.00101 0.02575 0.02676 0.29865 D53 2.25956 0.00015 0.00160 0.02547 0.02705 2.28660 D54 -1.67832 0.00010 0.00172 0.02619 0.02792 -1.65040 Item Value Threshold Converged? Maximum Force 0.009439 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.089688 0.001800 NO RMS Displacement 0.018325 0.001200 NO Predicted change in Energy=-2.022608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.128543 0.699014 0.165343 2 6 0 -1.930176 1.400365 0.038882 3 6 0 -0.727282 -0.702374 -0.094695 4 6 0 -1.930175 -1.400364 0.038932 5 6 0 -3.128542 -0.699009 0.165368 6 1 0 -4.063564 1.242225 0.268006 7 1 0 -1.929618 2.487175 0.046593 8 1 0 -1.929615 -2.487173 0.046681 9 1 0 -4.063562 -1.242218 0.268051 10 6 0 0.620466 -1.358080 -0.250087 11 1 0 0.798212 -1.768168 -1.248708 12 1 0 0.832040 -2.122753 0.501344 13 6 0 0.620465 1.358075 -0.250128 14 1 0 0.832038 2.122767 0.501284 15 1 0 0.798214 1.768137 -1.248760 16 6 0 -0.727282 0.702372 -0.094719 17 16 0 1.836247 0.000001 0.004789 18 8 0 2.835869 -0.000015 -1.073584 19 8 0 2.253095 0.000025 1.415323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394263 0.000000 3 C 2.792411 2.426172 0.000000 4 C 2.420630 2.800729 1.397139 0.000000 5 C 1.398023 2.420631 2.415304 1.394263 0.000000 6 H 1.086224 2.151476 3.878633 3.403983 2.157125 7 H 2.156164 1.086837 3.411568 3.887546 3.406361 8 H 3.406361 3.887546 2.156641 1.086837 2.156164 9 H 2.157126 3.403983 3.399086 2.151476 1.086224 10 C 4.296427 3.768063 1.506825 2.567311 3.829104 11 H 4.848291 4.375111 2.189702 3.039308 4.308377 12 H 4.874575 4.500675 2.191854 2.892318 4.222101 13 C 3.829104 2.567311 2.466988 3.768064 4.296427 14 H 4.222100 2.892318 3.281476 4.500671 4.874572 15 H 4.308379 3.039308 3.124488 4.375117 4.848296 16 C 2.415304 1.397139 1.404746 2.426172 2.792412 17 S 5.016326 4.018473 2.659869 4.018472 5.016326 18 O 6.131703 5.090563 3.761326 5.090564 6.131703 19 O 5.568937 4.621180 3.414113 4.621179 5.568937 6 7 8 9 10 6 H 0.000000 7 H 2.480453 0.000000 8 H 4.302457 4.974348 0.000000 9 H 2.484443 4.302457 2.480454 0.000000 10 C 5.382392 4.623519 2.804610 4.714023 0.000000 11 H 5.916059 5.217931 3.104198 5.119964 1.094080 12 H 5.945121 5.393050 2.822456 4.979627 1.092766 13 C 4.714023 2.804609 4.623520 5.382392 2.716155 14 H 4.979627 2.822459 5.393045 5.945117 3.567298 15 H 5.119965 3.104194 5.217938 5.916064 3.286666 16 C 3.399086 2.156641 3.411568 3.878633 2.466987 17 S 6.034912 4.513260 4.513259 6.034912 1.840508 18 O 7.137590 5.490972 5.490973 7.137590 2.725894 19 O 6.539081 5.055138 5.055137 6.539080 2.698800 11 12 13 14 15 11 H 0.000000 12 H 1.785934 0.000000 13 C 3.286662 3.567301 0.000000 14 H 4.266496 4.245520 1.092766 0.000000 15 H 3.536304 4.266501 1.094080 1.785934 0.000000 16 C 3.124483 3.281480 1.506825 2.191853 2.189704 17 S 2.403163 2.400226 1.840508 2.400224 2.403165 18 O 2.703530 3.316888 2.725894 3.316889 2.703532 19 O 3.512870 2.713106 2.698798 2.713099 3.512867 16 17 18 19 16 C 0.000000 17 S 2.659870 0.000000 18 O 3.761325 1.470419 0.000000 19 O 3.414113 1.470840 2.556225 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124958 0.699012 0.068671 2 6 0 -1.923336 1.400365 -0.021759 3 6 0 -0.716975 -0.702373 -0.119213 4 6 0 -1.923336 -1.400365 -0.021756 5 6 0 -3.124958 -0.699012 0.068673 6 1 0 -4.062639 1.242221 0.143238 7 1 0 -1.923010 2.487174 -0.014016 8 1 0 -1.923010 -2.487174 -0.014012 9 1 0 -4.062639 -1.242221 0.143241 10 6 0 0.634829 -1.358077 -0.234101 11 1 0 0.842463 -1.768148 -1.226945 12 1 0 0.823758 -2.122763 0.523328 13 6 0 0.634829 1.358078 -0.234097 14 1 0 0.823757 2.122757 0.523339 15 1 0 0.842466 1.768156 -1.226937 16 6 0 -0.716975 0.702373 -0.119213 17 16 0 1.842413 -0.000001 0.057168 18 8 0 2.873946 0.000001 -0.990722 19 8 0 2.216745 0.000000 1.479577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5009767 0.6617426 0.5922250 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 709.2635066569 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= 4.11D-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 0.000001 0.001568 0.000000 Ang= 0.18 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) = -858.245715539 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0068 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 -0.000020354 -0.000125301 -0.000071221 2 6 0.000201550 -0.000111103 0.000311775 3 6 -0.000367958 -0.000553635 -0.000262874 4 6 0.000201563 0.000111070 0.000311735 5 6 -0.000020287 0.000125342 -0.000071226 6 1 -0.000048804 0.000043031 0.000040120 7 1 -0.000008409 0.000028012 -0.000021324 8 1 -0.000008406 -0.000028014 -0.000021346 9 1 -0.000048833 -0.000043041 0.000040109 10 6 0.000190873 0.000792411 0.000256633 11 1 -0.000018346 -0.000035199 -0.000505549 12 1 0.000021959 -0.000768934 0.000221161 13 6 0.000190965 -0.000792734 0.000256801 14 1 0.000021943 0.000769019 0.000221046 15 1 -0.000018441 0.000035128 -0.000505631 16 6 -0.000368086 0.000553790 -0.000262889 17 16 0.000442345 0.000000466 -0.000231813 18 8 -0.000109805 -0.000000087 0.000517642 19 8 -0.000233470 -0.000000220 -0.000223152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792734 RMS 0.000304062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000694544 RMS 0.000152734 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.38D-04 DEPred=-2.02D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 6.7962D-01 4.2883D-01 Trust test= 1.17D+00 RLast= 1.43D-01 DXMaxT set to 4.29D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00983 0.01240 0.01532 0.02086 Eigenvalues --- 0.02087 0.02089 0.02109 0.02113 0.02114 Eigenvalues --- 0.03143 0.04872 0.06015 0.06213 0.06529 Eigenvalues --- 0.07408 0.07778 0.07828 0.08139 0.09487 Eigenvalues --- 0.10476 0.12665 0.16000 0.16000 0.16000 Eigenvalues --- 0.16029 0.22000 0.22045 0.22468 0.22689 Eigenvalues --- 0.23285 0.23940 0.24647 0.29687 0.30703 Eigenvalues --- 0.32058 0.32533 0.32789 0.34805 0.34899 Eigenvalues --- 0.35162 0.35163 0.36506 0.39848 0.41500 Eigenvalues --- 0.44430 0.45626 0.45728 0.46848 0.68836 Eigenvalues --- 0.77891 RFO step: Lambda=-9.27488719D-05 EMin= 2.67666007D-03 Quartic linear search produced a step of 0.31681. Iteration 1 RMS(Cart)= 0.02506789 RMS(Int)= 0.00032138 Iteration 2 RMS(Cart)= 0.00039639 RMS(Int)= 0.00006689 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63477 0.00007 0.00038 -0.00015 0.00024 2.63501 R2 2.64188 -0.00005 -0.00012 0.00010 0.00001 2.64189 R3 2.05267 0.00007 0.00006 0.00003 0.00009 2.05275 R4 2.05382 0.00003 0.00000 0.00009 0.00009 2.05391 R5 2.64021 -0.00014 0.00033 -0.00095 -0.00064 2.63957 R6 2.64021 -0.00014 0.00033 -0.00095 -0.00064 2.63957 R7 2.84749 0.00018 0.00017 0.00026 0.00045 2.84793 R8 2.65459 0.00036 0.00053 0.00079 0.00132 2.65591 R9 2.63477 0.00007 0.00037 -0.00015 0.00024 2.63501 R10 2.05382 0.00003 0.00000 0.00009 0.00009 2.05391 R11 2.05267 0.00007 0.00006 0.00003 0.00009 2.05275 R12 2.06751 0.00047 -0.00006 0.00098 0.00092 2.06843 R13 2.06503 0.00069 -0.00048 0.00162 0.00114 2.06616 R14 3.47806 0.00010 -0.00130 0.00015 -0.00117 3.47688 R15 2.06503 0.00069 -0.00048 0.00162 0.00114 2.06616 R16 2.06751 0.00047 -0.00006 0.00098 0.00092 2.06843 R17 2.84749 0.00018 0.00017 0.00026 0.00045 2.84793 R18 3.47806 0.00010 -0.00130 0.00015 -0.00117 3.47688 R19 2.77869 -0.00045 -0.00436 0.00006 -0.00429 2.77440 R20 2.77948 -0.00028 -0.00520 0.00044 -0.00476 2.77472 A1 2.09790 0.00001 -0.00010 0.00030 0.00022 2.09811 A2 2.09078 -0.00002 0.00040 -0.00049 -0.00010 2.09068 A3 2.09450 0.00001 -0.00030 0.00018 -0.00013 2.09437 A4 2.09765 -0.00001 -0.00015 0.00030 0.00017 2.09781 A5 2.09136 0.00002 0.00032 -0.00064 -0.00035 2.09101 A6 2.09418 0.00000 -0.00017 0.00034 0.00019 2.09436 A7 2.16825 0.00010 0.00125 0.00148 0.00287 2.17112 A8 2.09392 -0.00003 -0.00023 0.00033 0.00012 2.09404 A9 2.02101 -0.00007 -0.00101 -0.00180 -0.00298 2.01803 A10 2.09136 0.00002 0.00032 -0.00064 -0.00035 2.09101 A11 2.09418 0.00000 -0.00017 0.00034 0.00019 2.09436 A12 2.09765 -0.00001 -0.00015 0.00030 0.00017 2.09781 A13 2.09789 0.00001 -0.00010 0.00031 0.00022 2.09811 A14 2.09450 0.00001 -0.00030 0.00018 -0.00013 2.09437 A15 2.09078 -0.00002 0.00040 -0.00049 -0.00010 2.09068 A16 1.98509 -0.00004 -0.00023 -0.00057 -0.00074 1.98435 A17 1.98971 -0.00010 -0.00028 0.00048 0.00028 1.98999 A18 1.82911 0.00006 -0.00019 -0.00276 -0.00323 1.82589 A19 1.91124 -0.00005 -0.00014 -0.00048 -0.00067 1.91057 A20 1.87094 0.00000 0.00030 0.00066 0.00102 1.87197 A21 1.86839 0.00015 0.00066 0.00287 0.00363 1.87202 A22 1.91124 -0.00005 -0.00014 -0.00048 -0.00067 1.91057 A23 1.98971 -0.00010 -0.00027 0.00048 0.00028 1.98999 A24 1.86839 0.00015 0.00066 0.00287 0.00363 1.87202 A25 1.98510 -0.00004 -0.00023 -0.00058 -0.00075 1.98435 A26 1.87094 0.00000 0.00030 0.00066 0.00102 1.87197 A27 1.82911 0.00006 -0.00019 -0.00276 -0.00323 1.82589 A28 2.09392 -0.00003 -0.00023 0.00033 0.00012 2.09404 A29 2.16825 0.00010 0.00125 0.00148 0.00287 2.17112 A30 2.02101 -0.00007 -0.00101 -0.00180 -0.00298 2.01803 A31 1.65985 0.00000 -0.00110 -0.00359 -0.00504 1.65481 A32 1.92570 0.00005 0.00043 0.00159 0.00212 1.92782 A33 1.89655 -0.00002 0.00006 -0.00033 -0.00020 1.89635 A34 1.92570 0.00005 0.00043 0.00159 0.00212 1.92782 A35 1.89655 -0.00002 0.00005 -0.00032 -0.00020 1.89635 A36 2.10673 -0.00004 -0.00009 0.00017 0.00002 2.10675 D1 -3.13335 0.00001 -0.00088 0.00128 0.00040 -3.13295 D2 0.00549 0.00003 -0.00028 0.00210 0.00183 0.00732 D3 0.00401 -0.00002 -0.00094 -0.00093 -0.00187 0.00214 D4 -3.14034 0.00000 -0.00034 -0.00011 -0.00044 -3.14078 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13735 -0.00003 -0.00005 -0.00222 -0.00227 3.13508 D7 -3.13735 0.00003 0.00005 0.00222 0.00227 -3.13508 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00547 -0.00003 0.00028 -0.00210 -0.00182 -0.00730 D10 3.13158 0.00003 0.00172 0.00125 0.00299 3.13456 D11 3.13337 -0.00001 0.00088 -0.00128 -0.00040 3.13297 D12 -0.01277 0.00004 0.00232 0.00208 0.00441 -0.00836 D13 -3.13157 -0.00003 -0.00172 -0.00126 -0.00299 -3.13456 D14 0.01277 -0.00004 -0.00232 -0.00208 -0.00442 0.00836 D15 0.00548 0.00003 -0.00028 0.00210 0.00182 0.00730 D16 -3.13337 0.00001 -0.00088 0.00128 0.00040 -3.13296 D17 1.32176 0.00008 0.00753 0.02605 0.03361 1.35537 D18 -0.88641 0.00027 0.00818 0.02680 0.03495 -0.85147 D19 -2.92357 0.00010 0.00765 0.02482 0.03245 -2.89112 D20 -1.81546 0.00003 0.00614 0.02281 0.02897 -1.78648 D21 2.25955 0.00021 0.00679 0.02357 0.03031 2.28987 D22 0.22240 0.00004 0.00626 0.02159 0.02781 0.25021 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.13742 -0.00005 -0.00133 -0.00309 -0.00442 3.14135 D25 3.13742 0.00005 0.00134 0.00309 0.00442 -3.14135 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00549 -0.00003 0.00028 -0.00211 -0.00183 -0.00732 D28 3.14034 0.00000 0.00034 0.00011 0.00044 3.14078 D29 3.13335 -0.00001 0.00088 -0.00128 -0.00040 3.13295 D30 -0.00401 0.00002 0.00094 0.00093 0.00187 -0.00214 D31 -0.29865 -0.00007 -0.00848 -0.02905 -0.03752 -0.33617 D32 -2.28661 -0.00013 -0.00857 -0.02962 -0.03814 -2.32475 D33 1.65039 -0.00009 -0.00885 -0.03091 -0.03978 1.61062 D34 1.81621 -0.00008 -0.00870 -0.03083 -0.03955 1.77666 D35 -0.17174 -0.00014 -0.00879 -0.03140 -0.04018 -0.21192 D36 -2.51793 -0.00011 -0.00907 -0.03269 -0.04181 -2.55974 D37 -2.41759 -0.00006 -0.00838 -0.02960 -0.03796 -2.45555 D38 1.87764 -0.00012 -0.00847 -0.03016 -0.03858 1.83905 D39 -0.46855 -0.00008 -0.00875 -0.03145 -0.04022 -0.50877 D40 0.88642 -0.00027 -0.00818 -0.02681 -0.03495 0.85147 D41 -2.25954 -0.00021 -0.00679 -0.02358 -0.03032 -2.28986 D42 -1.32176 -0.00008 -0.00753 -0.02605 -0.03361 -1.35537 D43 1.81546 -0.00003 -0.00614 -0.02282 -0.02898 1.78648 D44 2.92357 -0.00010 -0.00765 -0.02482 -0.03245 2.89112 D45 -0.22239 -0.00004 -0.00626 -0.02159 -0.02782 -0.25021 D46 2.41759 0.00006 0.00838 0.02960 0.03796 2.45555 D47 -1.87764 0.00012 0.00848 0.03017 0.03859 -1.83906 D48 0.46854 0.00008 0.00875 0.03146 0.04023 0.50877 D49 -1.81622 0.00008 0.00870 0.03083 0.03956 -1.77666 D50 0.17174 0.00014 0.00879 0.03140 0.04018 0.21192 D51 2.51792 0.00011 0.00907 0.03269 0.04182 2.55974 D52 0.29865 0.00007 0.00848 0.02905 0.03752 0.33617 D53 2.28660 0.00013 0.00857 0.02962 0.03814 2.32475 D54 -1.65040 0.00009 0.00885 0.03091 0.03978 -1.61061 Item Value Threshold Converged? Maximum Force 0.000695 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.113379 0.001800 NO RMS Displacement 0.025097 0.001200 NO Predicted change in Energy=-6.591904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.125374 0.699017 0.178499 2 6 0 -1.928248 1.400695 0.041180 3 6 0 -0.727257 -0.702724 -0.105463 4 6 0 -1.928247 -1.400693 0.041225 5 6 0 -3.125373 -0.699012 0.178521 6 1 0 -4.059279 1.242129 0.291777 7 1 0 -1.927632 2.487550 0.049268 8 1 0 -1.927629 -2.487547 0.049349 9 1 0 -4.059278 -1.242121 0.291818 10 6 0 0.621601 -1.354486 -0.269849 11 1 0 0.804757 -1.738143 -1.278482 12 1 0 0.828419 -2.140065 0.461958 13 6 0 0.621599 1.354481 -0.269892 14 1 0 0.828417 2.140082 0.461891 15 1 0 0.804756 1.738106 -1.278537 16 6 0 -0.727257 0.702723 -0.105485 17 16 0 1.830953 0.000003 0.026823 18 8 0 2.866812 -0.000015 -1.013587 19 8 0 2.196547 0.000025 1.448900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394388 0.000000 3 C 2.792217 2.426573 0.000000 4 C 2.420896 2.801388 1.396802 0.000000 5 C 1.398029 2.420896 2.414875 1.394388 0.000000 6 H 1.086270 2.151566 3.878483 3.404201 2.157090 7 H 2.156417 1.086885 3.412138 3.888251 3.406679 8 H 3.406679 3.888251 2.156491 1.086885 2.156417 9 H 2.157090 3.404201 3.398698 2.151566 1.086270 10 C 4.296244 3.766894 1.507061 2.569168 3.830208 11 H 4.848554 4.366134 2.189779 3.053655 4.318400 12 H 4.875779 4.507023 2.192725 2.884943 4.217754 13 C 3.830208 2.569168 2.465470 3.766894 4.296244 14 H 4.217753 2.884943 3.289918 4.507022 4.875778 15 H 4.318400 3.053655 3.111401 4.366135 4.848554 16 C 2.414875 1.396802 1.405447 2.426573 2.792217 17 S 5.007674 4.011700 2.656268 4.011700 5.007674 18 O 6.149472 5.105597 3.773039 5.105597 6.149472 19 O 5.515918 4.577935 3.385045 4.577934 5.515918 6 7 8 9 10 6 H 0.000000 7 H 2.480686 0.000000 8 H 4.302696 4.975097 0.000000 9 H 2.484250 4.302696 2.480686 0.000000 10 C 5.382237 4.621868 2.807898 4.715795 0.000000 11 H 5.916636 5.204358 3.129006 5.135243 1.094568 12 H 5.946242 5.401939 2.808344 4.972408 1.093367 13 C 4.715795 2.807898 4.621868 5.382237 2.708967 14 H 4.972408 2.808344 5.401939 5.946242 3.576343 15 H 5.135243 3.129005 5.204359 5.916637 3.258086 16 C 3.398698 2.156491 3.412138 3.878482 2.465470 17 S 6.025605 4.507255 4.507255 6.025605 1.839888 18 O 7.156650 5.504937 5.504936 7.156649 2.725567 19 O 6.482061 5.015536 5.015535 6.482061 2.696156 11 12 13 14 15 11 H 0.000000 12 H 1.786403 0.000000 13 C 3.258085 3.576343 0.000000 14 H 4.250892 4.280147 1.093367 0.000000 15 H 3.476248 4.250893 1.094568 1.786403 0.000000 16 C 3.111401 3.289919 1.507061 2.192725 2.189779 17 S 2.403757 2.402979 1.839887 2.402978 2.403757 18 O 2.709858 3.303346 2.725567 3.303347 2.709859 19 O 3.520926 2.725034 2.696156 2.725034 3.520926 16 17 18 19 16 C 0.000000 17 S 2.656268 0.000000 18 O 3.773039 1.468148 0.000000 19 O 3.385045 1.468319 2.552077 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.119510 0.699014 0.079216 2 6 0 -1.919024 1.400694 -0.024689 3 6 0 -0.714413 -0.702723 -0.137852 4 6 0 -1.919024 -1.400694 -0.024689 5 6 0 -3.119510 -0.699015 0.079216 6 1 0 -4.056209 1.242125 0.166443 7 1 0 -1.918633 2.487548 -0.016569 8 1 0 -1.918633 -2.487549 -0.016569 9 1 0 -4.056209 -1.242125 0.166443 10 6 0 0.638500 -1.354483 -0.264608 11 1 0 0.849684 -1.738123 -1.267754 12 1 0 0.824852 -2.140074 0.472664 13 6 0 0.638500 1.354484 -0.264608 14 1 0 0.824851 2.140073 0.472665 15 1 0 0.849683 1.738125 -1.267753 16 6 0 -0.714414 0.702723 -0.137852 17 16 0 1.839118 0.000000 0.065661 18 8 0 2.903559 0.000000 -0.945489 19 8 0 2.164954 0.000000 1.497370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5027833 0.6638822 0.5941995 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 709.8393061890 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= 4.12D-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= 0.999998 0.000000 0.002164 0.000000 Ang= 0.25 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) = -858.245816258 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0068 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 -0.000093829 -0.000232382 0.000022454 2 6 0.000240358 -0.000007844 0.000088559 3 6 -0.000200599 -0.000170196 -0.000128214 4 6 0.000240247 0.000007821 0.000088569 5 6 -0.000093717 0.000232377 0.000022454 6 1 -0.000029521 0.000025290 -0.000009312 7 1 -0.000007191 -0.000005065 0.000046804 8 1 -0.000007191 0.000005081 0.000046797 9 1 -0.000029563 -0.000025303 -0.000009316 10 6 -0.000134765 0.000172064 0.000378213 11 1 0.000066326 0.000115226 -0.000290890 12 1 0.000016356 -0.000403733 -0.000037417 13 6 -0.000134750 -0.000171902 0.000378282 14 1 0.000016347 0.000403802 -0.000037444 15 1 0.000066361 -0.000115240 -0.000290901 16 6 -0.000200610 0.000170147 -0.000128224 17 16 -0.001706034 -0.000000392 -0.001292546 18 8 0.001554060 0.000000102 -0.001162122 19 8 0.000437714 0.000000148 0.002314256 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314256 RMS 0.000517191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002350822 RMS 0.000301910 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.01D-04 DEPred=-6.59D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 7.2120D-01 6.0010D-01 Trust test= 1.53D+00 RLast= 2.00D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00095 0.00987 0.01230 0.01531 0.02086 Eigenvalues --- 0.02089 0.02095 0.02110 0.02114 0.02120 Eigenvalues --- 0.03145 0.04885 0.06022 0.06220 0.06548 Eigenvalues --- 0.07374 0.07806 0.07818 0.08082 0.09497 Eigenvalues --- 0.10468 0.12609 0.16000 0.16000 0.16001 Eigenvalues --- 0.16039 0.21985 0.22001 0.22485 0.22717 Eigenvalues --- 0.23277 0.23857 0.24640 0.29648 0.30717 Eigenvalues --- 0.32058 0.32475 0.32789 0.34209 0.34899 Eigenvalues --- 0.35082 0.35163 0.35165 0.39901 0.41501 Eigenvalues --- 0.44497 0.45626 0.45706 0.47055 0.77836 Eigenvalues --- 1.09328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.55987330D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.39965 -1.39965 Iteration 1 RMS(Cart)= 0.05377141 RMS(Int)= 0.00149984 Iteration 2 RMS(Cart)= 0.00182769 RMS(Int)= 0.00035073 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00035073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63501 0.00013 0.00033 0.00081 0.00122 2.63623 R2 2.64189 -0.00015 0.00002 -0.00052 -0.00036 2.64154 R3 2.05275 0.00004 0.00012 0.00010 0.00022 2.05298 R4 2.05391 0.00000 0.00013 -0.00010 0.00003 2.05394 R5 2.63957 -0.00011 -0.00089 -0.00011 -0.00108 2.63849 R6 2.63957 -0.00011 -0.00089 -0.00011 -0.00108 2.63849 R7 2.84793 0.00008 0.00063 0.00023 0.00093 2.84886 R8 2.65591 0.00009 0.00185 0.00006 0.00193 2.65784 R9 2.63501 0.00013 0.00033 0.00081 0.00122 2.63623 R10 2.05391 0.00000 0.00013 -0.00010 0.00003 2.05394 R11 2.05275 0.00004 0.00012 0.00010 0.00022 2.05298 R12 2.06843 0.00024 0.00129 0.00027 0.00156 2.06999 R13 2.06616 0.00027 0.00159 -0.00040 0.00119 2.06736 R14 3.47688 0.00017 -0.00164 0.00023 -0.00154 3.47535 R15 2.06616 0.00027 0.00159 -0.00039 0.00119 2.06736 R16 2.06843 0.00024 0.00129 0.00027 0.00156 2.06999 R17 2.84793 0.00008 0.00062 0.00023 0.00093 2.84886 R18 3.47688 0.00017 -0.00164 0.00023 -0.00154 3.47534 R19 2.77440 0.00192 -0.00601 0.00291 -0.00310 2.77130 R20 2.77472 0.00235 -0.00667 0.00351 -0.00316 2.77156 A1 2.09811 -0.00001 0.00031 -0.00002 0.00034 2.09846 A2 2.09068 0.00000 -0.00014 0.00019 0.00002 2.09070 A3 2.09437 0.00001 -0.00018 -0.00017 -0.00038 2.09399 A4 2.09781 -0.00002 0.00023 -0.00011 0.00021 2.09802 A5 2.09101 0.00002 -0.00049 -0.00004 -0.00071 2.09030 A6 2.09436 0.00001 0.00026 0.00015 0.00050 2.09487 A7 2.17112 0.00002 0.00401 0.00184 0.00659 2.17771 A8 2.09404 -0.00001 0.00017 0.00006 0.00035 2.09439 A9 2.01803 -0.00001 -0.00417 -0.00190 -0.00696 2.01107 A10 2.09101 0.00002 -0.00049 -0.00004 -0.00071 2.09030 A11 2.09436 0.00001 0.00026 0.00015 0.00050 2.09487 A12 2.09781 -0.00002 0.00023 -0.00011 0.00021 2.09802 A13 2.09811 -0.00001 0.00031 -0.00002 0.00034 2.09846 A14 2.09437 0.00001 -0.00018 -0.00017 -0.00038 2.09399 A15 2.09068 0.00000 -0.00014 0.00019 0.00002 2.09070 A16 1.98435 0.00002 -0.00104 0.00013 -0.00061 1.98374 A17 1.98999 -0.00004 0.00039 0.00190 0.00273 1.99272 A18 1.82589 0.00003 -0.00452 -0.00285 -0.00880 1.81709 A19 1.91057 -0.00002 -0.00093 0.00019 -0.00094 1.90963 A20 1.87197 -0.00011 0.00143 -0.00220 -0.00045 1.87152 A21 1.87202 0.00012 0.00508 0.00259 0.00819 1.88020 A22 1.91057 -0.00002 -0.00093 0.00019 -0.00095 1.90963 A23 1.98999 -0.00004 0.00040 0.00190 0.00273 1.99272 A24 1.87202 0.00012 0.00508 0.00259 0.00819 1.88020 A25 1.98435 0.00002 -0.00104 0.00013 -0.00061 1.98374 A26 1.87197 -0.00011 0.00143 -0.00220 -0.00045 1.87152 A27 1.82589 0.00003 -0.00452 -0.00285 -0.00880 1.81709 A28 2.09404 -0.00001 0.00017 0.00006 0.00035 2.09439 A29 2.17112 0.00002 0.00401 0.00184 0.00659 2.17771 A30 2.01803 -0.00001 -0.00417 -0.00190 -0.00696 2.01107 A31 1.65481 -0.00006 -0.00706 -0.00418 -0.01305 1.64175 A32 1.92782 0.00010 0.00296 0.00252 0.00602 1.93384 A33 1.89635 -0.00004 -0.00028 -0.00079 -0.00073 1.89563 A34 1.92782 0.00010 0.00296 0.00252 0.00602 1.93383 A35 1.89635 -0.00004 -0.00027 -0.00079 -0.00073 1.89563 A36 2.10675 -0.00006 0.00003 -0.00023 -0.00051 2.10624 D1 -3.13295 0.00003 0.00056 0.00149 0.00208 -3.13086 D2 0.00732 0.00001 0.00256 0.00000 0.00259 0.00990 D3 0.00214 0.00002 -0.00261 0.00215 -0.00046 0.00169 D4 -3.14078 0.00001 -0.00062 0.00066 0.00005 -3.14073 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13508 0.00000 -0.00318 0.00066 -0.00254 3.13254 D7 -3.13508 0.00000 0.00318 -0.00066 0.00254 -3.13254 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00730 -0.00001 -0.00255 0.00000 -0.00258 -0.00988 D10 3.13456 0.00000 0.00418 0.00071 0.00496 3.13953 D11 3.13297 -0.00003 -0.00056 -0.00149 -0.00208 3.13089 D12 -0.00836 -0.00001 0.00618 -0.00077 0.00547 -0.00289 D13 -3.13456 0.00000 -0.00419 -0.00071 -0.00497 -3.13953 D14 0.00836 0.00001 -0.00618 0.00077 -0.00547 0.00288 D15 0.00730 0.00001 0.00255 0.00000 0.00258 0.00988 D16 -3.13296 0.00003 0.00056 0.00149 0.00207 -3.13089 D17 1.35537 0.00012 0.04704 0.02558 0.07279 1.42816 D18 -0.85147 0.00017 0.04891 0.02353 0.07226 -0.77921 D19 -2.89112 0.00002 0.04542 0.02122 0.06651 -2.82462 D20 -1.78648 0.00011 0.04055 0.02489 0.06556 -1.72092 D21 2.28987 0.00015 0.04243 0.02285 0.06503 2.35490 D22 0.25021 0.00001 0.03893 0.02053 0.05928 0.30949 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14135 -0.00001 -0.00618 -0.00065 -0.00685 3.13450 D25 -3.14135 0.00001 0.00619 0.00065 0.00685 -3.13449 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00732 -0.00001 -0.00256 0.00000 -0.00259 -0.00990 D28 3.14078 -0.00001 0.00062 -0.00066 -0.00005 3.14073 D29 3.13295 -0.00003 -0.00056 -0.00149 -0.00208 3.13086 D30 -0.00214 -0.00002 0.00261 -0.00215 0.00046 -0.00169 D31 -0.33617 0.00000 -0.05251 -0.02760 -0.08000 -0.41616 D32 -2.32475 -0.00011 -0.05339 -0.02915 -0.08229 -2.40704 D33 1.61062 -0.00007 -0.05568 -0.03028 -0.08606 1.52456 D34 1.77666 -0.00001 -0.05536 -0.03001 -0.08544 1.69122 D35 -0.21192 -0.00012 -0.05624 -0.03156 -0.08774 -0.29966 D36 -2.55974 -0.00008 -0.05852 -0.03269 -0.09151 -2.65125 D37 -2.45555 -0.00003 -0.05312 -0.02959 -0.08256 -2.53811 D38 1.83905 -0.00014 -0.05400 -0.03114 -0.08486 1.75419 D39 -0.50877 -0.00011 -0.05629 -0.03227 -0.08863 -0.59739 D40 0.85147 -0.00017 -0.04892 -0.02353 -0.07227 0.77920 D41 -2.28986 -0.00015 -0.04244 -0.02285 -0.06505 -2.35491 D42 -1.35537 -0.00012 -0.04705 -0.02558 -0.07280 -1.42817 D43 1.78648 -0.00011 -0.04056 -0.02489 -0.06557 1.72091 D44 2.89112 -0.00002 -0.04542 -0.02122 -0.06651 2.82461 D45 -0.25021 -0.00001 -0.03894 -0.02053 -0.05929 -0.30950 D46 2.45555 0.00003 0.05313 0.02959 0.08257 2.53812 D47 -1.83906 0.00014 0.05401 0.03114 0.08487 -1.75419 D48 0.50877 0.00011 0.05630 0.03226 0.08863 0.59740 D49 -1.77666 0.00001 0.05536 0.03001 0.08545 -1.69121 D50 0.21192 0.00012 0.05624 0.03157 0.08775 0.29967 D51 2.55974 0.00008 0.05854 0.03269 0.09151 2.65125 D52 0.33617 0.00000 0.05251 0.02760 0.08000 0.41617 D53 2.32475 0.00011 0.05339 0.02916 0.08230 2.40705 D54 -1.61061 0.00007 0.05568 0.03028 0.08606 -1.52456 Item Value Threshold Converged? Maximum Force 0.002351 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.245370 0.001800 NO RMS Displacement 0.053960 0.001200 NO Predicted change in Energy=-8.992465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.118498 0.698924 0.206833 2 6 0 -1.923927 1.401340 0.046434 3 6 0 -0.727159 -0.703236 -0.126332 4 6 0 -1.923927 -1.401338 0.046473 5 6 0 -3.118498 -0.698917 0.206852 6 1 0 -4.050016 1.241738 0.340494 7 1 0 -1.923029 2.488193 0.056465 8 1 0 -1.923029 -2.488191 0.056535 9 1 0 -4.050016 -1.241728 0.340528 10 6 0 0.623980 -1.345735 -0.311624 11 1 0 0.819814 -1.668841 -1.339795 12 1 0 0.823920 -2.174265 0.374230 13 6 0 0.623979 1.345726 -0.311668 14 1 0 0.823919 2.174284 0.374152 15 1 0 0.819810 1.668793 -1.339853 16 6 0 -0.727159 0.703233 -0.126352 17 16 0 1.816958 0.000004 0.073064 18 8 0 2.928336 -0.000009 -0.883742 19 8 0 2.072829 0.000029 1.517220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395034 0.000000 3 C 2.792052 2.427208 0.000000 4 C 2.421532 2.802678 1.396231 0.000000 5 C 1.397841 2.421532 2.414443 1.395034 0.000000 6 H 1.086388 2.152255 3.878431 3.404785 2.156787 7 H 2.157137 1.086899 3.413024 3.889544 3.407262 8 H 3.407262 3.889544 2.156295 1.086899 2.157137 9 H 2.156787 3.404785 3.398428 2.152255 1.086388 10 C 4.295995 3.763835 1.507553 2.573549 3.833189 11 H 4.848574 4.344624 2.190437 3.085678 4.340873 12 H 4.881178 4.521400 2.195526 2.873238 4.212758 13 C 3.833189 2.573549 2.461335 3.763835 4.295995 14 H 4.212759 2.873238 3.307030 4.521405 4.881181 15 H 4.340871 3.085679 3.080953 4.344617 4.848569 16 C 2.414443 1.396231 1.406469 2.427208 2.792052 17 S 4.986493 3.994830 2.647043 3.994832 4.986494 18 O 6.184017 5.135510 3.798795 5.135511 6.184018 19 O 5.399579 4.483408 3.322014 4.483412 5.399581 6 7 8 9 10 6 H 0.000000 7 H 2.481612 0.000000 8 H 4.303147 4.976383 0.000000 9 H 2.483467 4.303148 2.481611 0.000000 10 C 5.382055 4.617548 2.815671 4.720420 0.000000 11 H 5.916932 5.172394 3.185006 5.169251 1.095392 12 H 5.951930 5.420813 2.783021 4.962460 1.093999 13 C 4.720420 2.815671 4.617548 5.382055 2.691461 14 H 4.962461 2.783018 5.420819 5.951934 3.591767 15 H 5.169251 3.185010 5.172386 5.916927 3.191078 16 C 3.398427 2.156295 3.413024 3.878431 2.461335 17 S 6.002900 4.492089 4.492091 6.002901 1.839074 18 O 7.192919 5.532710 5.532713 7.192920 2.729167 19 O 6.357339 4.928656 4.928663 6.357342 2.693494 11 12 13 14 15 11 H 0.000000 12 H 1.786995 0.000000 13 C 3.191083 3.591764 0.000000 14 H 4.207997 4.348549 1.093999 0.000000 15 H 3.337634 4.207991 1.095393 1.786995 0.000000 16 C 3.080958 3.307026 1.507553 2.195527 2.190435 17 S 2.403228 2.409205 1.839072 2.409206 2.403226 18 O 2.727425 3.276958 2.729163 3.276953 2.727420 19 O 3.538037 2.755677 2.693492 2.755679 3.538035 16 17 18 19 16 C 0.000000 17 S 2.647042 0.000000 18 O 3.798794 1.466506 0.000000 19 O 3.322012 1.466648 2.548825 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.106665 0.698922 0.101322 2 6 0 -1.908663 1.401340 -0.031036 3 6 0 -0.708177 -0.703235 -0.175746 4 6 0 -1.908665 -1.401339 -0.031037 5 6 0 -3.106666 -0.698919 0.101321 6 1 0 -4.041058 1.241735 0.213131 7 1 0 -1.908000 2.488192 -0.020971 8 1 0 -1.908004 -2.488191 -0.020973 9 1 0 -4.041060 -1.241731 0.213128 10 6 0 0.646932 -1.345732 -0.329342 11 1 0 0.866800 -1.668824 -1.352647 12 1 0 0.830748 -2.174273 0.360996 13 6 0 0.646934 1.345729 -0.329348 14 1 0 0.830751 2.174276 0.360981 15 1 0 0.866800 1.668810 -1.352657 16 6 0 -0.708176 0.703234 -0.175746 17 16 0 1.830570 -0.000001 0.083209 18 8 0 2.964060 0.000000 -0.847297 19 8 0 2.052538 0.000003 1.532963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5039412 0.6686038 0.5988821 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 710.8596592865 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= 4.12D-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= 0.999989 0.000001 0.004651 0.000000 Ang= 0.53 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) = -858.245902208 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0068 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 0.000006129 -0.000248049 0.000053949 2 6 0.000235743 0.000034755 -0.000091654 3 6 -0.000061959 0.000093309 -0.000192545 4 6 0.000235841 -0.000034817 -0.000091624 5 6 0.000006211 0.000248112 0.000053901 6 1 0.000055945 0.000013250 -0.000049952 7 1 -0.000002287 -0.000025965 0.000084736 8 1 -0.000002246 0.000025968 0.000084761 9 1 0.000055954 -0.000013226 -0.000049943 10 6 -0.000568558 -0.000690141 0.000582085 11 1 0.000120539 0.000245495 0.000048674 12 1 -0.000012554 0.000130924 -0.000239143 13 6 -0.000568994 0.000690247 0.000581764 14 1 -0.000012541 -0.000131093 -0.000239031 15 1 0.000120534 -0.000245409 0.000048754 16 6 -0.000061769 -0.000093245 -0.000192670 17 16 -0.002887587 0.000000256 -0.002071353 18 8 0.002628147 -0.000000262 -0.002181910 19 8 0.000713451 -0.000000108 0.003861202 ------------------------------------------------------------------- Cartesian Forces: Max 0.003861202 RMS 0.000865323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003926761 RMS 0.000505604 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -8.60D-05 DEPred=-8.99D-05 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 1.0092D+00 1.2962D+00 Trust test= 9.56D-01 RLast= 4.32D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00119 0.00997 0.01235 0.01529 0.02086 Eigenvalues --- 0.02089 0.02095 0.02110 0.02114 0.02120 Eigenvalues --- 0.03153 0.04952 0.06063 0.06242 0.06589 Eigenvalues --- 0.07276 0.07741 0.07779 0.07936 0.09540 Eigenvalues --- 0.10508 0.12467 0.15999 0.16000 0.16000 Eigenvalues --- 0.16040 0.21838 0.22000 0.22447 0.22684 Eigenvalues --- 0.23236 0.23643 0.24626 0.29555 0.30712 Eigenvalues --- 0.32058 0.32483 0.32789 0.34221 0.34899 Eigenvalues --- 0.35091 0.35163 0.35166 0.39866 0.41503 Eigenvalues --- 0.44460 0.45626 0.45701 0.47067 0.77820 Eigenvalues --- 1.05884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.84629443D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24388 -1.57330 1.32942 Iteration 1 RMS(Cart)= 0.01953552 RMS(Int)= 0.00035889 Iteration 2 RMS(Cart)= 0.00024001 RMS(Int)= 0.00030454 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63623 -0.00003 -0.00002 -0.00029 -0.00037 2.63586 R2 2.64154 -0.00019 -0.00010 -0.00017 -0.00041 2.64113 R3 2.05298 -0.00005 -0.00006 -0.00005 -0.00012 2.05286 R4 2.05394 -0.00003 -0.00011 0.00004 -0.00007 2.05387 R5 2.63849 -0.00027 0.00058 -0.00072 -0.00007 2.63842 R6 2.63849 -0.00027 0.00058 -0.00072 -0.00007 2.63842 R7 2.84886 -0.00019 -0.00037 -0.00031 -0.00074 2.84812 R8 2.65784 -0.00003 -0.00129 0.00076 -0.00055 2.65729 R9 2.63623 -0.00003 -0.00002 -0.00029 -0.00037 2.63586 R10 2.05394 -0.00003 -0.00011 0.00004 -0.00007 2.05387 R11 2.05298 -0.00005 -0.00006 -0.00005 -0.00012 2.05286 R12 2.06999 -0.00010 -0.00085 0.00052 -0.00033 2.06966 R13 2.06736 -0.00025 -0.00122 0.00073 -0.00048 2.06687 R14 3.47535 0.00026 0.00118 0.00082 0.00211 3.47746 R15 2.06736 -0.00025 -0.00122 0.00073 -0.00048 2.06687 R16 2.06999 -0.00010 -0.00085 0.00052 -0.00033 2.06966 R17 2.84886 -0.00019 -0.00037 -0.00031 -0.00074 2.84812 R18 3.47534 0.00026 0.00118 0.00082 0.00211 3.47746 R19 2.77130 0.00342 0.00495 0.00050 0.00545 2.77674 R20 2.77156 0.00393 0.00556 0.00073 0.00629 2.77785 A1 2.09846 0.00003 -0.00021 0.00021 -0.00004 2.09841 A2 2.09070 -0.00006 0.00014 -0.00043 -0.00027 2.09043 A3 2.09399 0.00003 0.00008 0.00021 0.00032 2.09431 A4 2.09802 0.00002 -0.00017 0.00013 -0.00012 2.09790 A5 2.09030 -0.00007 0.00029 -0.00033 0.00012 2.09042 A6 2.09487 0.00005 -0.00013 0.00020 0.00000 2.09487 A7 2.17771 -0.00014 -0.00220 -0.00032 -0.00316 2.17455 A8 2.09439 0.00005 -0.00008 0.00010 -0.00008 2.09431 A9 2.01107 0.00009 0.00226 0.00019 0.00323 2.01430 A10 2.09030 -0.00007 0.00029 -0.00033 0.00012 2.09042 A11 2.09487 0.00005 -0.00013 0.00020 0.00000 2.09487 A12 2.09802 0.00002 -0.00017 0.00013 -0.00012 2.09790 A13 2.09846 0.00003 -0.00021 0.00021 -0.00004 2.09841 A14 2.09399 0.00003 0.00008 0.00021 0.00032 2.09431 A15 2.09070 -0.00006 0.00014 -0.00043 -0.00027 2.09043 A16 1.98374 0.00000 0.00084 -0.00167 -0.00111 1.98263 A17 1.99272 0.00011 0.00029 0.00113 0.00104 1.99376 A18 1.81709 -0.00002 0.00215 0.00024 0.00362 1.82071 A19 1.90963 0.00002 0.00065 -0.00010 0.00073 1.91036 A20 1.87152 -0.00020 -0.00147 -0.00181 -0.00355 1.86796 A21 1.88020 0.00008 -0.00282 0.00228 -0.00100 1.87921 A22 1.90963 0.00002 0.00065 -0.00010 0.00073 1.91036 A23 1.99272 0.00011 0.00029 0.00113 0.00104 1.99376 A24 1.88020 0.00008 -0.00283 0.00228 -0.00100 1.87921 A25 1.98374 0.00000 0.00084 -0.00167 -0.00111 1.98263 A26 1.87152 -0.00020 -0.00147 -0.00181 -0.00355 1.86797 A27 1.81709 -0.00002 0.00215 0.00024 0.00362 1.82071 A28 2.09439 0.00005 -0.00008 0.00010 -0.00008 2.09431 A29 2.17771 -0.00014 -0.00220 -0.00032 -0.00316 2.17455 A30 2.01107 0.00009 0.00227 0.00019 0.00323 2.01430 A31 1.64175 -0.00005 0.00352 0.00011 0.00522 1.64697 A32 1.93384 0.00008 -0.00134 -0.00008 -0.00188 1.93196 A33 1.89563 -0.00004 0.00009 0.00022 0.00001 1.89563 A34 1.93383 0.00008 -0.00135 -0.00007 -0.00187 1.93196 A35 1.89563 -0.00004 0.00008 0.00023 0.00001 1.89564 A36 2.10624 -0.00004 -0.00016 -0.00032 -0.00020 2.10604 D1 -3.13086 0.00003 -0.00003 0.00174 0.00168 -3.12918 D2 0.00990 0.00001 -0.00180 0.00241 0.00059 0.01049 D3 0.00169 0.00004 0.00237 -0.00014 0.00222 0.00391 D4 -3.14073 0.00002 0.00060 0.00054 0.00113 -3.13960 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13254 0.00001 0.00240 -0.00188 0.00054 3.13308 D7 -3.13254 -0.00001 -0.00240 0.00188 -0.00054 -3.13308 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00988 -0.00001 0.00180 -0.00241 -0.00058 -0.01047 D10 3.13953 -0.00001 -0.00276 0.00306 0.00023 3.13976 D11 3.13089 -0.00003 0.00003 -0.00173 -0.00168 3.12921 D12 -0.00289 -0.00004 -0.00453 0.00373 -0.00086 -0.00375 D13 -3.13953 0.00001 0.00277 -0.00306 -0.00023 -3.13976 D14 0.00288 0.00004 0.00454 -0.00373 0.00087 0.00375 D15 0.00988 0.00001 -0.00180 0.00241 0.00058 0.01046 D16 -3.13089 0.00003 -0.00003 0.00173 0.00168 -3.12921 D17 1.42816 0.00015 -0.02693 0.00696 -0.02012 1.40805 D18 -0.77921 0.00003 -0.02884 0.00759 -0.02108 -0.80029 D19 -2.82462 -0.00010 -0.02692 0.00410 -0.02271 -2.84733 D20 -1.72092 0.00016 -0.02253 0.00172 -0.02091 -1.74182 D21 2.35490 0.00003 -0.02444 0.00236 -0.02187 2.33303 D22 0.30949 -0.00010 -0.02252 -0.00113 -0.02350 0.28599 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.13450 0.00000 0.00420 -0.00497 -0.00077 3.13373 D25 -3.13449 0.00000 -0.00421 0.00497 0.00077 -3.13373 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00990 -0.00001 0.00180 -0.00241 -0.00059 -0.01049 D28 3.14073 -0.00002 -0.00060 -0.00054 -0.00113 3.13960 D29 3.13086 -0.00003 0.00003 -0.00174 -0.00168 3.12918 D30 -0.00169 -0.00004 -0.00237 0.00014 -0.00222 -0.00391 D31 -0.41616 0.00017 0.03037 0.00158 0.03186 -0.38430 D32 -2.40704 0.00008 0.03064 0.00162 0.03205 -2.37499 D33 1.52456 0.00010 0.03189 0.00192 0.03391 1.55847 D34 1.69122 0.00006 0.03174 -0.00109 0.03073 1.72195 D35 -0.29966 -0.00003 0.03202 -0.00105 0.03092 -0.26874 D36 -2.65125 -0.00001 0.03327 -0.00075 0.03278 -2.61847 D37 -2.53811 0.00002 0.03032 -0.00098 0.02923 -2.50889 D38 1.75419 -0.00007 0.03060 -0.00093 0.02942 1.78361 D39 -0.59739 -0.00004 0.03185 -0.00063 0.03127 -0.56612 D40 0.77920 -0.00003 0.02884 -0.00759 0.02109 0.80028 D41 -2.35491 -0.00003 0.02445 -0.00236 0.02188 -2.33303 D42 -1.42817 -0.00015 0.02693 -0.00696 0.02012 -1.40805 D43 1.72091 -0.00016 0.02254 -0.00172 0.02092 1.74182 D44 2.82461 0.00010 0.02692 -0.00410 0.02271 2.84733 D45 -0.30950 0.00010 0.02252 0.00113 0.02351 -0.28599 D46 2.53812 -0.00002 -0.03033 0.00097 -0.02923 2.50889 D47 -1.75419 0.00007 -0.03060 0.00093 -0.02943 -1.78361 D48 0.59740 0.00004 -0.03186 0.00064 -0.03128 0.56612 D49 -1.69121 -0.00006 -0.03175 0.00109 -0.03074 -1.72195 D50 0.29967 0.00003 -0.03202 0.00104 -0.03093 0.26874 D51 2.65125 0.00001 -0.03328 0.00075 -0.03278 2.61847 D52 0.41617 -0.00017 -0.03037 -0.00158 -0.03186 0.38430 D53 2.40705 -0.00008 -0.03064 -0.00163 -0.03206 2.37499 D54 -1.52456 -0.00010 -0.03190 -0.00191 -0.03391 -1.55846 Item Value Threshold Converged? Maximum Force 0.003927 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.094439 0.001800 NO RMS Displacement 0.019540 0.001200 NO Predicted change in Energy=-6.343378D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.121240 0.698816 0.196132 2 6 0 -1.925684 1.401081 0.044349 3 6 0 -0.727777 -0.703088 -0.120502 4 6 0 -1.925682 -1.401079 0.044394 5 6 0 -3.121239 -0.698810 0.196154 6 1 0 -4.053540 1.241900 0.322553 7 1 0 -1.924731 2.487880 0.055963 8 1 0 -1.924728 -2.487877 0.056042 9 1 0 -4.053539 -1.241891 0.322592 10 6 0 0.622275 -1.349819 -0.295509 11 1 0 0.815148 -1.692247 -1.317784 12 1 0 0.824079 -2.164536 0.405764 13 6 0 0.622274 1.349813 -0.295552 14 1 0 0.824077 2.164553 0.405694 15 1 0 0.815145 1.692208 -1.317838 16 6 0 -0.727778 0.703087 -0.120525 17 16 0 1.822551 0.000004 0.056083 18 8 0 2.908553 -0.000015 -0.933717 19 8 0 2.120124 0.000023 1.495624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394837 0.000000 3 C 2.791820 2.426868 0.000000 4 C 2.421145 2.802160 1.396194 0.000000 5 C 1.397627 2.421145 2.414322 1.394837 0.000000 6 H 1.086327 2.151862 3.878141 3.404481 2.156738 7 H 2.156857 1.086862 3.412641 3.888976 3.406800 8 H 3.406800 3.888976 2.156231 1.086862 2.156857 9 H 2.156738 3.404481 3.398137 2.151862 1.086327 10 C 4.295640 3.764977 1.507159 2.571040 3.831377 11 H 4.848120 4.351579 2.189186 3.074484 4.332905 12 H 4.879373 4.517238 2.195687 2.876567 4.214004 13 C 3.831377 2.571040 2.463267 3.764976 4.295640 14 H 4.214004 2.876568 3.302802 4.517238 4.879373 15 H 4.332904 3.074483 3.090577 4.351578 4.848119 16 C 2.414322 1.396194 1.406176 2.426867 2.791820 17 S 4.994900 4.001552 2.651357 4.001552 4.994900 18 O 6.174409 5.127331 3.791903 5.127329 6.174408 19 O 5.445080 4.520810 3.349144 4.520807 5.445078 6 7 8 9 10 6 H 0.000000 7 H 2.481001 0.000000 8 H 4.302803 4.975758 0.000000 9 H 2.483792 4.302803 2.481001 0.000000 10 C 5.381660 4.619384 2.811759 4.717726 0.000000 11 H 5.916422 5.183394 3.166598 5.157301 1.095218 12 H 5.949950 5.415099 2.789766 4.964811 1.093742 13 C 4.717726 2.811760 4.619384 5.381659 2.699632 14 H 4.964811 2.789767 5.415099 5.949950 3.589320 15 H 5.157301 3.166598 5.183393 5.916420 3.215009 16 C 3.398137 2.156231 3.412641 3.878141 2.463268 17 S 6.011802 4.497961 4.497961 6.011802 1.840190 18 O 7.182709 5.525371 5.525368 7.182708 2.730631 19 O 6.405661 4.962148 4.962144 6.405659 2.696995 11 12 13 14 15 11 H 0.000000 12 H 1.787107 0.000000 13 C 3.215010 3.589320 0.000000 14 H 4.224377 4.329089 1.093742 0.000000 15 H 3.384455 4.224377 1.095218 1.787107 0.000000 16 C 3.090578 3.302802 1.507159 2.195687 2.189185 17 S 2.401267 2.409244 1.840190 2.409243 2.401267 18 O 2.719100 3.290044 2.730634 3.290048 2.719104 19 O 3.532987 2.748243 2.696999 2.748249 3.532992 16 17 18 19 16 C 0.000000 17 S 2.651357 0.000000 18 O 3.791904 1.469389 0.000000 19 O 3.349146 1.469975 2.554078 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.111845 0.698812 0.093293 2 6 0 -1.912873 1.401080 -0.028594 3 6 0 -0.711225 -0.703087 -0.163533 4 6 0 -1.912871 -1.401080 -0.028596 5 6 0 -3.111844 -0.698814 0.093292 6 1 0 -4.047010 1.241894 0.196416 7 1 0 -1.912211 2.487879 -0.016942 8 1 0 -1.912208 -2.487879 -0.016945 9 1 0 -4.047008 -1.241898 0.196415 10 6 0 0.642775 -1.349815 -0.304803 11 1 0 0.861100 -1.692226 -1.321951 12 1 0 0.827015 -2.164544 0.401274 13 6 0 0.642773 1.349817 -0.304802 14 1 0 0.827013 2.164545 0.401276 15 1 0 0.861097 1.692229 -1.321950 16 6 0 -0.711225 0.703088 -0.163532 17 16 0 1.833902 0.000002 0.076657 18 8 0 2.944268 0.000000 -0.885732 19 8 0 2.095456 -0.000003 1.523176 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5010191 0.6663834 0.5968298 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 710.1808738772 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= 4.12D-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 -0.000001 -0.001725 0.000000 Ang= -0.20 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) = -858.245917827 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0068 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 -0.000067729 -0.000037012 0.000014653 2 6 0.000070017 0.000014966 -0.000044649 3 6 0.000045127 0.000003043 0.000211597 4 6 0.000069911 -0.000014923 -0.000044644 5 6 -0.000067728 0.000036978 0.000014685 6 1 0.000004423 0.000005767 -0.000005183 7 1 -0.000001650 -0.000002295 0.000009680 8 1 -0.000001649 0.000002312 0.000009678 9 1 0.000004405 -0.000005765 -0.000005177 10 6 -0.000103261 0.000001843 -0.000234350 11 1 0.000045979 0.000019286 0.000009400 12 1 -0.000007374 0.000073933 -0.000100745 13 6 -0.000103065 -0.000001421 -0.000234305 14 1 -0.000007406 -0.000073809 -0.000100720 15 1 0.000046127 -0.000019287 0.000009427 16 6 0.000045150 -0.000003337 0.000211753 17 16 -0.000274608 -0.000001151 0.000053645 18 8 0.000227842 0.000000393 -0.000170869 19 8 0.000075487 0.000000479 0.000396124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396124 RMS 0.000103469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403598 RMS 0.000061409 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.56D-05 DEPred=-6.34D-06 R= 2.46D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.6973D+00 4.6130D-01 Trust test= 2.46D+00 RLast= 1.54D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.00993 0.01291 0.01530 0.02083 Eigenvalues --- 0.02086 0.02090 0.02110 0.02114 0.02115 Eigenvalues --- 0.03149 0.04784 0.05994 0.06237 0.06762 Eigenvalues --- 0.07312 0.07667 0.07767 0.07995 0.09513 Eigenvalues --- 0.10488 0.12525 0.15995 0.15999 0.16000 Eigenvalues --- 0.16029 0.21901 0.22000 0.22100 0.22635 Eigenvalues --- 0.23262 0.23732 0.24629 0.29594 0.30615 Eigenvalues --- 0.32058 0.32430 0.32789 0.34483 0.34899 Eigenvalues --- 0.35163 0.35163 0.35186 0.39939 0.41502 Eigenvalues --- 0.44470 0.45495 0.45626 0.47074 0.59995 Eigenvalues --- 0.77941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.72082777D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82760 0.63263 -1.13341 0.67318 Iteration 1 RMS(Cart)= 0.01150761 RMS(Int)= 0.00012831 Iteration 2 RMS(Cart)= 0.00008326 RMS(Int)= 0.00011009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63586 0.00007 0.00047 -0.00012 0.00032 2.63618 R2 2.64113 -0.00001 -0.00010 0.00001 -0.00014 2.64099 R3 2.05286 0.00000 0.00006 -0.00007 -0.00001 2.05285 R4 2.05387 0.00000 -0.00004 0.00002 -0.00002 2.05385 R5 2.63842 -0.00001 -0.00006 -0.00033 -0.00036 2.63806 R6 2.63842 -0.00001 -0.00006 -0.00033 -0.00036 2.63806 R7 2.84812 -0.00005 0.00026 -0.00041 -0.00018 2.84794 R8 2.65729 -0.00006 0.00009 0.00013 0.00021 2.65750 R9 2.63586 0.00007 0.00047 -0.00012 0.00032 2.63618 R10 2.05387 0.00000 -0.00004 0.00002 -0.00002 2.05385 R11 2.05286 0.00000 0.00006 -0.00007 -0.00001 2.05285 R12 2.06966 -0.00001 0.00015 -0.00003 0.00013 2.06979 R13 2.06687 -0.00012 -0.00013 -0.00027 -0.00040 2.06647 R14 3.47746 0.00001 -0.00028 0.00026 0.00002 3.47747 R15 2.06687 -0.00012 -0.00013 -0.00027 -0.00040 2.06647 R16 2.06966 -0.00001 0.00015 -0.00003 0.00013 2.06979 R17 2.84812 -0.00005 0.00026 -0.00041 -0.00018 2.84794 R18 3.47746 0.00001 -0.00028 0.00026 0.00002 3.47747 R19 2.77674 0.00028 0.00052 -0.00004 0.00048 2.77722 R20 2.77785 0.00040 0.00067 0.00004 0.00071 2.77856 A1 2.09841 -0.00002 0.00002 0.00009 0.00009 2.09850 A2 2.09043 0.00000 0.00012 -0.00024 -0.00011 2.09032 A3 2.09431 0.00002 -0.00014 0.00015 0.00002 2.09433 A4 2.09790 -0.00001 0.00001 0.00009 0.00007 2.09797 A5 2.09042 0.00001 -0.00011 -0.00020 -0.00025 2.09016 A6 2.09487 0.00000 0.00010 0.00011 0.00019 2.09505 A7 2.17455 0.00000 0.00165 -0.00009 0.00133 2.17588 A8 2.09431 0.00001 0.00009 0.00011 0.00016 2.09447 A9 2.01430 -0.00001 -0.00175 -0.00002 -0.00149 2.01281 A10 2.09042 0.00001 -0.00011 -0.00020 -0.00025 2.09016 A11 2.09487 0.00000 0.00010 0.00011 0.00019 2.09505 A12 2.09790 -0.00001 0.00000 0.00009 0.00007 2.09797 A13 2.09841 -0.00002 0.00002 0.00009 0.00009 2.09850 A14 2.09431 0.00002 -0.00014 0.00015 0.00002 2.09433 A15 2.09043 0.00000 0.00012 -0.00024 -0.00011 2.09032 A16 1.98263 0.00007 0.00041 0.00015 0.00045 1.98309 A17 1.99376 -0.00004 0.00089 0.00009 0.00084 1.99460 A18 1.82071 0.00001 -0.00250 -0.00007 -0.00213 1.81858 A19 1.91036 -0.00001 -0.00011 0.00007 0.00003 1.91039 A20 1.86796 0.00000 -0.00028 -0.00043 -0.00081 1.86716 A21 1.87921 -0.00004 0.00150 0.00014 0.00148 1.88068 A22 1.91036 -0.00001 -0.00011 0.00007 0.00003 1.91039 A23 1.99376 -0.00004 0.00089 0.00009 0.00084 1.99460 A24 1.87921 -0.00004 0.00150 0.00014 0.00148 1.88068 A25 1.98263 0.00007 0.00041 0.00015 0.00045 1.98308 A26 1.86797 0.00000 -0.00028 -0.00042 -0.00081 1.86716 A27 1.82071 0.00001 -0.00250 -0.00007 -0.00213 1.81858 A28 2.09431 0.00001 0.00009 0.00011 0.00016 2.09447 A29 2.17455 0.00000 0.00165 -0.00009 0.00133 2.17588 A30 2.01430 -0.00001 -0.00175 -0.00002 -0.00149 2.01281 A31 1.64697 -0.00007 -0.00351 -0.00029 -0.00323 1.64374 A32 1.93196 -0.00001 0.00167 -0.00059 0.00092 1.93288 A33 1.89563 0.00006 -0.00020 0.00070 0.00038 1.89602 A34 1.93196 -0.00001 0.00167 -0.00059 0.00092 1.93288 A35 1.89564 0.00006 -0.00020 0.00070 0.00038 1.89602 A36 2.10604 -0.00002 -0.00022 0.00003 -0.00009 2.10595 D1 -3.12918 -0.00001 0.00040 -0.00008 0.00031 -3.12887 D2 0.01049 -0.00001 -0.00014 0.00031 0.00016 0.01065 D3 0.00391 0.00000 0.00066 -0.00033 0.00033 0.00424 D4 -3.13960 0.00000 0.00013 0.00006 0.00018 -3.13942 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13308 0.00001 0.00027 -0.00026 0.00002 3.13310 D7 -3.13308 -0.00001 -0.00027 0.00026 -0.00002 -3.13310 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.01047 0.00001 0.00014 -0.00031 -0.00016 -0.01062 D10 3.13976 -0.00003 0.00023 -0.00047 -0.00026 3.13950 D11 3.12921 0.00001 -0.00040 0.00008 -0.00031 3.12890 D12 -0.00375 -0.00004 -0.00030 -0.00008 -0.00041 -0.00416 D13 -3.13976 0.00003 -0.00023 0.00047 0.00026 -3.13950 D14 0.00375 0.00004 0.00030 0.00008 0.00041 0.00416 D15 0.01046 -0.00001 -0.00014 0.00031 0.00016 0.01062 D16 -3.12921 -0.00001 0.00040 -0.00008 0.00031 -3.12890 D17 1.40805 0.00001 0.01434 0.00096 0.01525 1.42330 D18 -0.80029 -0.00001 0.01336 0.00065 0.01407 -0.78621 D19 -2.84733 0.00005 0.01268 0.00048 0.01321 -2.83412 D20 -1.74182 0.00006 0.01427 0.00112 0.01536 -1.72647 D21 2.33303 0.00004 0.01329 0.00080 0.01418 2.34721 D22 0.28599 0.00009 0.01261 0.00063 0.01331 0.29930 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.13373 0.00004 -0.00004 0.00015 0.00011 3.13383 D25 -3.13373 -0.00004 0.00004 -0.00015 -0.00011 -3.13383 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.01049 0.00001 0.00014 -0.00031 -0.00016 -0.01065 D28 3.13960 0.00000 -0.00013 -0.00006 -0.00018 3.13942 D29 3.12918 0.00001 -0.00040 0.00008 -0.00031 3.12887 D30 -0.00391 0.00000 -0.00066 0.00033 -0.00033 -0.00424 D31 -0.38430 -0.00011 -0.01705 -0.00081 -0.01790 -0.40220 D32 -2.37499 -0.00006 -0.01772 0.00011 -0.01769 -2.39268 D33 1.55847 -0.00007 -0.01868 -0.00003 -0.01867 1.53979 D34 1.72195 -0.00003 -0.01800 -0.00088 -0.01884 1.70311 D35 -0.26874 0.00002 -0.01866 0.00005 -0.01863 -0.28737 D36 -2.61847 0.00001 -0.01962 -0.00010 -0.01962 -2.63808 D37 -2.50889 -0.00006 -0.01749 -0.00094 -0.01847 -2.52736 D38 1.78361 -0.00001 -0.01815 -0.00002 -0.01826 1.76535 D39 -0.56612 -0.00001 -0.01911 -0.00016 -0.01925 -0.58537 D40 0.80028 0.00001 -0.01337 -0.00065 -0.01407 0.78621 D41 -2.33303 -0.00004 -0.01330 -0.00080 -0.01418 -2.34721 D42 -1.40805 -0.00001 -0.01434 -0.00096 -0.01525 -1.42330 D43 1.74182 -0.00006 -0.01427 -0.00111 -0.01536 1.72647 D44 2.84733 -0.00005 -0.01268 -0.00048 -0.01321 2.83412 D45 -0.28599 -0.00009 -0.01261 -0.00063 -0.01331 -0.29930 D46 2.50889 0.00006 0.01749 0.00094 0.01847 2.52736 D47 -1.78361 0.00001 0.01816 0.00002 0.01827 -1.76535 D48 0.56612 0.00001 0.01910 0.00016 0.01925 0.58537 D49 -1.72195 0.00003 0.01800 0.00088 0.01884 -1.70311 D50 0.26874 -0.00002 0.01867 -0.00005 0.01863 0.28737 D51 2.61847 -0.00001 0.01962 0.00010 0.01961 2.63808 D52 0.38430 0.00011 0.01705 0.00081 0.01790 0.40220 D53 2.37499 0.00006 0.01773 -0.00011 0.01769 2.39268 D54 -1.55846 0.00007 0.01867 0.00003 0.01867 -1.53979 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.051292 0.001800 NO RMS Displacement 0.011521 0.001200 NO Predicted change in Energy=-1.265885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.119751 0.698780 0.202106 2 6 0 -1.924698 1.401238 0.045774 3 6 0 -0.727729 -0.703146 -0.123779 4 6 0 -1.924697 -1.401235 0.045819 5 6 0 -3.119750 -0.698774 0.202129 6 1 0 -4.051550 1.241883 0.332045 7 1 0 -1.923687 2.488024 0.057675 8 1 0 -1.923685 -2.488021 0.057755 9 1 0 -4.051549 -1.241873 0.332085 10 6 0 0.622470 -1.347804 -0.304388 11 1 0 0.818263 -1.676191 -1.330777 12 1 0 0.823505 -2.171498 0.386207 13 6 0 0.622469 1.347797 -0.304431 14 1 0 0.823503 2.171513 0.386137 15 1 0 0.818262 1.676151 -1.330831 16 6 0 -0.727730 0.703143 -0.123801 17 16 0 1.819308 0.000003 0.066189 18 8 0 2.920935 -0.000012 -0.906574 19 8 0 2.094401 0.000026 1.510575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395005 0.000000 3 C 2.791660 2.426914 0.000000 4 C 2.421290 2.802473 1.396003 0.000000 5 C 1.397554 2.421290 2.414125 1.395005 0.000000 6 H 1.086321 2.151940 3.877976 3.404630 2.156682 7 H 2.157040 1.086852 3.412741 3.889277 3.406921 8 H 3.406921 3.889277 2.156165 1.086852 2.157040 9 H 2.156682 3.404630 3.397914 2.151940 1.086321 10 C 4.295260 3.764028 1.507064 2.571684 3.831711 11 H 4.847492 4.346182 2.189464 3.081306 4.337407 12 H 4.880743 4.520282 2.196012 2.874331 4.213320 13 C 3.831711 2.571684 2.462120 3.764028 4.295260 14 H 4.213320 2.874331 3.306055 4.520282 4.880744 15 H 4.337407 3.081306 3.083523 4.346181 4.847491 16 C 2.414125 1.396003 1.406289 2.426914 2.791660 17 S 4.990097 3.997681 2.649132 3.997681 4.990097 18 O 6.181211 5.133286 3.797356 5.133286 6.181211 19 O 5.421045 4.501354 3.336162 4.501354 5.421045 6 7 8 9 10 6 H 0.000000 7 H 2.481118 0.000000 8 H 4.302932 4.976044 0.000000 9 H 2.483756 4.302932 2.481118 0.000000 10 C 5.381263 4.618179 2.813209 4.718344 0.000000 11 H 5.915675 5.175594 3.178894 5.164186 1.095284 12 H 5.951493 5.419053 2.784802 4.963193 1.093530 13 C 4.718344 2.813209 4.618179 5.381263 2.695601 14 H 4.963193 2.784802 5.419053 5.951493 3.592051 15 H 5.164186 3.178895 5.175594 5.915675 3.199409 16 C 3.397914 2.156165 3.412741 3.877976 2.462120 17 S 6.006656 4.494478 4.494478 6.006656 1.840199 18 O 7.189717 5.530864 5.530864 7.189717 2.731687 19 O 6.379957 4.944298 4.944297 6.379957 2.697650 11 12 13 14 15 11 H 0.000000 12 H 1.787006 0.000000 13 C 3.199410 3.592051 0.000000 14 H 4.213389 4.343011 1.093530 0.000000 15 H 3.352342 4.213389 1.095284 1.787006 0.000000 16 C 3.083523 3.306055 1.507064 2.196012 2.189464 17 S 2.400673 2.410280 1.840199 2.410280 2.400672 18 O 2.722269 3.284181 2.731687 3.284181 2.722269 19 O 3.537161 2.755884 2.697650 2.755884 3.537161 16 17 18 19 16 C 0.000000 17 S 2.649132 0.000000 18 O 3.797356 1.469643 0.000000 19 O 3.336162 1.470349 2.554559 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.108994 0.698777 0.097804 2 6 0 -1.910534 1.401236 -0.029799 3 6 0 -0.709842 -0.703144 -0.170619 4 6 0 -1.910534 -1.401236 -0.029799 5 6 0 -3.108994 -0.698777 0.097804 6 1 0 -4.043643 1.241878 0.205358 7 1 0 -1.909809 2.488022 -0.017860 8 1 0 -1.909809 -2.488022 -0.017860 9 1 0 -4.043643 -1.241878 0.205358 10 6 0 0.644301 -1.347800 -0.318792 11 1 0 0.864664 -1.676171 -1.340193 12 1 0 0.828710 -2.171505 0.376415 13 6 0 0.644301 1.347800 -0.318792 14 1 0 0.828709 2.171506 0.376414 15 1 0 0.864664 1.676171 -1.340193 16 6 0 -0.709842 0.703145 -0.170619 17 16 0 1.831904 0.000000 0.080415 18 8 0 2.956553 0.000000 -0.865637 19 8 0 2.072263 0.000000 1.530986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007279 0.6673716 0.5978739 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 710.3604817327 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= 4.12D-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 0.000956 0.000000 Ang= 0.11 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) = -858.245930369 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0068 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 -0.000027790 -0.000008331 0.000000102 2 6 0.000014805 0.000004621 -0.000006557 3 6 0.000020594 -0.000019033 0.000058630 4 6 0.000014789 -0.000004616 -0.000006552 5 6 -0.000027794 0.000008323 0.000000099 6 1 -0.000000527 0.000002037 0.000002292 7 1 -0.000000899 -0.000000898 0.000004574 8 1 -0.000000902 0.000000899 0.000004574 9 1 -0.000000528 -0.000002039 0.000002294 10 6 -0.000042090 0.000027028 -0.000098789 11 1 0.000019337 0.000010270 0.000016729 12 1 0.000000498 -0.000007068 -0.000012784 13 6 -0.000042101 -0.000026983 -0.000098837 14 1 0.000000503 0.000007064 -0.000012768 15 1 0.000019340 -0.000010258 0.000016738 16 6 0.000020623 0.000019005 0.000058653 17 16 0.000054483 -0.000000049 0.000117713 18 8 -0.000010153 0.000000009 0.000044802 19 8 -0.000012189 0.000000020 -0.000090912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117713 RMS 0.000033662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091245 RMS 0.000015563 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.25D-05 DEPred=-1.27D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 9.33D-02 DXNew= 1.6973D+00 2.7994D-01 Trust test= 9.91D-01 RLast= 9.33D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00996 0.01300 0.01530 0.02081 Eigenvalues --- 0.02086 0.02090 0.02110 0.02114 0.02116 Eigenvalues --- 0.03152 0.04809 0.06001 0.06243 0.06768 Eigenvalues --- 0.07287 0.07628 0.07749 0.07958 0.09523 Eigenvalues --- 0.10506 0.12490 0.15995 0.15999 0.16000 Eigenvalues --- 0.16029 0.21866 0.22000 0.22057 0.22633 Eigenvalues --- 0.23248 0.23683 0.24627 0.29572 0.30607 Eigenvalues --- 0.32058 0.32523 0.32789 0.34522 0.34899 Eigenvalues --- 0.35163 0.35163 0.35207 0.39947 0.41503 Eigenvalues --- 0.44478 0.45539 0.45625 0.47076 0.63424 Eigenvalues --- 0.77922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.57972052D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27614 -0.29333 0.06478 -0.04279 -0.00480 Iteration 1 RMS(Cart)= 0.00623710 RMS(Int)= 0.00002610 Iteration 2 RMS(Cart)= 0.00002440 RMS(Int)= 0.00001745 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63618 0.00003 0.00015 0.00002 0.00018 2.63635 R2 2.64099 0.00000 -0.00005 -0.00001 -0.00005 2.64095 R3 2.05285 0.00000 0.00001 -0.00001 0.00000 2.05285 R4 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 R5 2.63806 0.00001 -0.00015 0.00001 -0.00015 2.63792 R6 2.63806 0.00001 -0.00015 0.00001 -0.00015 2.63792 R7 2.84794 -0.00001 0.00001 -0.00004 -0.00003 2.84791 R8 2.65750 -0.00001 0.00017 0.00001 0.00018 2.65768 R9 2.63618 0.00003 0.00015 0.00002 0.00018 2.63635 R10 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 R11 2.05285 0.00000 0.00001 -0.00001 0.00000 2.05285 R12 2.06979 -0.00002 0.00012 -0.00011 0.00001 2.06980 R13 2.06647 0.00000 -0.00004 0.00000 -0.00004 2.06644 R14 3.47747 0.00001 -0.00011 0.00010 -0.00001 3.47746 R15 2.06647 0.00000 -0.00004 0.00000 -0.00004 2.06644 R16 2.06979 -0.00002 0.00012 -0.00011 0.00001 2.06980 R17 2.84794 -0.00001 0.00001 -0.00004 -0.00003 2.84791 R18 3.47747 0.00001 -0.00011 0.00010 -0.00001 3.47746 R19 2.77722 -0.00004 -0.00013 0.00002 -0.00011 2.77711 R20 2.77856 -0.00009 -0.00009 -0.00010 -0.00018 2.77838 A1 2.09850 -0.00001 0.00004 -0.00001 0.00004 2.09854 A2 2.09032 0.00000 -0.00003 -0.00001 -0.00004 2.09028 A3 2.09433 0.00000 -0.00002 0.00002 0.00000 2.09433 A4 2.09797 -0.00001 0.00003 -0.00002 0.00002 2.09799 A5 2.09016 0.00001 -0.00011 0.00001 -0.00010 2.09006 A6 2.09505 0.00000 0.00008 0.00000 0.00008 2.09513 A7 2.17588 0.00001 0.00075 0.00000 0.00079 2.17667 A8 2.09447 0.00000 0.00006 -0.00001 0.00006 2.09453 A9 2.01281 -0.00001 -0.00081 0.00000 -0.00085 2.01195 A10 2.09016 0.00001 -0.00011 0.00001 -0.00010 2.09006 A11 2.09505 0.00000 0.00008 0.00000 0.00008 2.09513 A12 2.09797 -0.00001 0.00003 -0.00002 0.00002 2.09799 A13 2.09850 -0.00001 0.00004 -0.00001 0.00004 2.09854 A14 2.09433 0.00000 -0.00002 0.00002 0.00000 2.09433 A15 2.09032 0.00000 -0.00003 -0.00001 -0.00004 2.09028 A16 1.98309 0.00002 0.00011 0.00014 0.00026 1.98335 A17 1.99460 -0.00002 0.00035 0.00002 0.00039 1.99499 A18 1.81858 0.00001 -0.00108 0.00002 -0.00113 1.81745 A19 1.91039 0.00000 -0.00005 -0.00001 -0.00007 1.91032 A20 1.86716 -0.00001 -0.00018 -0.00022 -0.00038 1.86678 A21 1.88068 -0.00001 0.00083 0.00002 0.00088 1.88156 A22 1.91039 0.00000 -0.00005 -0.00001 -0.00007 1.91032 A23 1.99460 -0.00002 0.00035 0.00002 0.00039 1.99499 A24 1.88068 -0.00001 0.00083 0.00002 0.00088 1.88156 A25 1.98308 0.00002 0.00011 0.00014 0.00026 1.98335 A26 1.86716 -0.00001 -0.00018 -0.00022 -0.00038 1.86678 A27 1.81858 0.00001 -0.00108 0.00002 -0.00113 1.81745 A28 2.09447 0.00000 0.00006 -0.00001 0.00006 2.09453 A29 2.17588 0.00001 0.00075 0.00000 0.00079 2.17667 A30 2.01281 -0.00001 -0.00081 0.00000 -0.00085 2.01195 A31 1.64374 -0.00003 -0.00163 -0.00006 -0.00178 1.64196 A32 1.93288 0.00000 0.00058 0.00006 0.00067 1.93355 A33 1.89602 0.00002 0.00007 0.00004 0.00013 1.89614 A34 1.93288 0.00000 0.00058 0.00006 0.00067 1.93355 A35 1.89602 0.00002 0.00007 0.00004 0.00013 1.89615 A36 2.10595 -0.00002 -0.00005 -0.00013 -0.00019 2.10576 D1 -3.12887 0.00000 0.00016 0.00016 0.00032 -3.12855 D2 0.01065 0.00000 0.00017 0.00005 0.00021 0.01086 D3 0.00424 0.00000 0.00002 0.00006 0.00008 0.00432 D4 -3.13942 0.00000 0.00003 -0.00006 -0.00003 -3.13945 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13310 0.00000 -0.00014 -0.00011 -0.00024 3.13285 D7 -3.13310 0.00000 0.00014 0.00011 0.00024 -3.13285 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.01062 0.00000 -0.00017 -0.00005 -0.00021 -0.01084 D10 3.13950 -0.00001 0.00017 -0.00006 0.00012 3.13962 D11 3.12890 0.00000 -0.00016 -0.00016 -0.00032 3.12858 D12 -0.00416 -0.00001 0.00018 -0.00017 0.00001 -0.00415 D13 -3.13950 0.00001 -0.00017 0.00006 -0.00012 -3.13962 D14 0.00416 0.00001 -0.00018 0.00017 -0.00001 0.00415 D15 0.01062 0.00000 0.00017 0.00005 0.00021 0.01084 D16 -3.12890 0.00000 0.00016 0.00016 0.00032 -3.12858 D17 1.42330 0.00001 0.00818 0.00019 0.00838 1.43168 D18 -0.78621 0.00000 0.00786 0.00006 0.00790 -0.77831 D19 -2.83412 0.00002 0.00736 0.00001 0.00736 -2.82676 D20 -1.72647 0.00002 0.00786 0.00020 0.00806 -1.71840 D21 2.34721 0.00002 0.00753 0.00007 0.00759 2.35480 D22 0.29930 0.00003 0.00703 0.00002 0.00704 0.30635 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.13383 0.00001 -0.00030 0.00001 -0.00029 3.13354 D25 -3.13383 -0.00001 0.00031 -0.00001 0.00029 -3.13354 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.01065 0.00000 -0.00017 -0.00005 -0.00021 -0.01086 D28 3.13942 0.00000 -0.00003 0.00006 0.00003 3.13945 D29 3.12887 0.00000 -0.00016 -0.00016 -0.00032 3.12855 D30 -0.00424 0.00000 -0.00002 -0.00006 -0.00008 -0.00432 D31 -0.40220 -0.00003 -0.00948 -0.00001 -0.00948 -0.41168 D32 -2.39268 -0.00003 -0.00953 -0.00006 -0.00958 -2.40226 D33 1.53979 -0.00002 -0.01003 0.00003 -0.01001 1.52979 D34 1.70311 0.00000 -0.00999 0.00006 -0.00993 1.69318 D35 -0.28737 0.00000 -0.01005 0.00001 -0.01003 -0.29740 D36 -2.63808 0.00001 -0.01054 0.00009 -0.01046 -2.64854 D37 -2.52736 -0.00001 -0.00972 -0.00006 -0.00976 -2.53712 D38 1.76535 -0.00001 -0.00977 -0.00011 -0.00987 1.75548 D39 -0.58537 0.00000 -0.01026 -0.00002 -0.01029 -0.59566 D40 0.78621 0.00000 -0.00786 -0.00006 -0.00790 0.77831 D41 -2.34721 -0.00002 -0.00753 -0.00007 -0.00759 -2.35480 D42 -1.42330 -0.00001 -0.00818 -0.00019 -0.00838 -1.43168 D43 1.72647 -0.00002 -0.00786 -0.00020 -0.00806 1.71840 D44 2.83412 -0.00002 -0.00736 0.00000 -0.00736 2.82676 D45 -0.29930 -0.00003 -0.00703 -0.00002 -0.00704 -0.30635 D46 2.52736 0.00001 0.00972 0.00006 0.00976 2.53713 D47 -1.76535 0.00001 0.00977 0.00011 0.00987 -1.75548 D48 0.58537 0.00000 0.01026 0.00003 0.01029 0.59566 D49 -1.70311 0.00000 0.00999 -0.00006 0.00993 -1.69318 D50 0.28737 0.00000 0.01005 -0.00001 0.01003 0.29740 D51 2.63808 -0.00001 0.01054 -0.00009 0.01046 2.64854 D52 0.40220 0.00003 0.00948 0.00001 0.00948 0.41168 D53 2.39268 0.00003 0.00954 0.00006 0.00958 2.40226 D54 -1.53979 0.00002 0.01003 -0.00002 0.01001 -1.52979 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.028494 0.001800 NO RMS Displacement 0.006241 0.001200 NO Predicted change in Energy=-1.527796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.118961 0.698767 0.205299 2 6 0 -1.924185 1.401319 0.046464 3 6 0 -0.727718 -0.703193 -0.125833 4 6 0 -1.924184 -1.401317 0.046509 5 6 0 -3.118960 -0.698761 0.205321 6 1 0 -4.050459 1.241867 0.337411 7 1 0 -1.923130 2.488097 0.058664 8 1 0 -1.923128 -2.488095 0.058744 9 1 0 -4.050458 -1.241857 0.337450 10 6 0 0.622645 -1.346683 -0.309228 11 1 0 0.820131 -1.667654 -1.337643 12 1 0 0.823154 -2.175186 0.375713 13 6 0 0.622643 1.346676 -0.309271 14 1 0 0.823153 2.175202 0.375643 15 1 0 0.820129 1.667614 -1.337696 16 6 0 -0.727719 0.703191 -0.125855 17 16 0 1.817525 0.000003 0.071565 18 8 0 2.927566 -0.000012 -0.891496 19 8 0 2.080243 0.000026 1.518155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395098 0.000000 3 C 2.791628 2.426972 0.000000 4 C 2.421376 2.802636 1.395926 0.000000 5 C 1.397528 2.421376 2.414068 1.395098 0.000000 6 H 1.086323 2.152003 3.877945 3.404716 2.156658 7 H 2.157131 1.086847 3.412827 3.889433 3.406991 8 H 3.406991 3.889433 2.156142 1.086847 2.157131 9 H 2.156658 3.404716 3.397851 2.152003 1.086323 10 C 4.295139 3.763558 1.507047 2.572133 3.831993 11 H 4.847377 4.343457 2.189636 3.085138 4.340038 12 H 4.881488 4.521910 2.196251 2.873172 4.212972 13 C 3.831993 2.572133 2.461522 3.763558 4.295139 14 H 4.212972 2.873172 3.307844 4.521910 4.881488 15 H 4.340038 3.085138 3.079800 4.343456 4.847377 16 C 2.414068 1.395926 1.406384 2.426972 2.791628 17 S 4.987490 3.995586 2.647964 3.995586 4.987489 18 O 6.184800 5.136437 3.800238 5.136437 6.184799 19 O 5.407731 4.490539 3.328943 4.490539 5.407731 6 7 8 9 10 6 H 0.000000 7 H 2.481193 0.000000 8 H 4.302999 4.976192 0.000000 9 H 2.483724 4.302999 2.481193 0.000000 10 C 5.381136 4.617559 2.814104 4.718799 0.000000 11 H 5.915552 5.171598 3.185669 5.168160 1.095290 12 H 5.952296 5.421145 2.782166 4.962324 1.093511 13 C 4.718799 2.814105 4.617559 5.381136 2.693358 14 H 4.962325 2.782166 5.421145 5.952296 3.593455 15 H 5.168160 3.185670 5.171597 5.915552 3.191039 16 C 3.397851 2.156142 3.412827 3.877945 2.461522 17 S 6.003843 4.492581 4.492581 6.003843 1.840192 18 O 7.193421 5.533783 5.533782 7.193421 2.732256 19 O 6.365676 4.934330 4.934330 6.365676 2.697693 11 12 13 14 15 11 H 0.000000 12 H 1.786948 0.000000 13 C 3.191039 3.593455 0.000000 14 H 4.207481 4.350388 1.093511 0.000000 15 H 3.335267 4.207480 1.095290 1.786948 0.000000 16 C 3.079801 3.307844 1.507047 2.196251 2.189635 17 S 2.400363 2.410960 1.840192 2.410960 2.400362 18 O 2.724217 3.281120 2.732256 3.281121 2.724217 19 O 3.539014 2.759890 2.697694 2.759892 3.539015 16 17 18 19 16 C 0.000000 17 S 2.647964 0.000000 18 O 3.800238 1.469585 0.000000 19 O 3.328943 1.470253 2.554286 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.107439 0.698764 0.100271 2 6 0 -1.909264 1.401318 -0.030464 3 6 0 -0.709082 -0.703192 -0.174662 4 6 0 -1.909264 -1.401318 -0.030464 5 6 0 -3.107439 -0.698764 0.100271 6 1 0 -4.041782 1.241862 0.210489 7 1 0 -1.908496 2.488096 -0.018225 8 1 0 -1.908496 -2.488096 -0.018225 9 1 0 -4.041781 -1.241862 0.210489 10 6 0 0.645213 -1.346679 -0.326320 11 1 0 0.866785 -1.667634 -1.349820 12 1 0 0.829590 -2.175194 0.363126 13 6 0 0.645213 1.346679 -0.326320 14 1 0 0.829590 2.175194 0.363126 15 1 0 0.866785 1.667634 -1.349820 16 6 0 -0.709083 0.703192 -0.174662 17 16 0 1.830826 0.000000 0.082438 18 8 0 2.963167 0.000000 -0.854302 19 8 0 2.059515 -0.000001 1.534797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5008129 0.6679299 0.5984452 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 710.4765700840 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= 4.12D-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 0.000526 0.000000 Ang= -0.06 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) = -858.245931749 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0068 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 0.000000190 -0.000004665 0.000003221 2 6 0.000001418 -0.000000863 0.000000450 3 6 0.000008094 -0.000009294 -0.000012274 4 6 0.000001408 0.000000876 0.000000452 5 6 0.000000187 0.000004664 0.000003227 6 1 0.000000512 0.000000720 -0.000001046 7 1 -0.000000362 -0.000000126 -0.000000214 8 1 -0.000000359 0.000000129 -0.000000215 9 1 0.000000510 -0.000000719 -0.000001044 10 6 -0.000029301 -0.000011098 0.000009335 11 1 0.000005709 0.000001905 -0.000001548 12 1 -0.000000894 0.000000417 0.000000509 13 6 -0.000029275 0.000011181 0.000009338 14 1 -0.000000900 -0.000000396 0.000000520 15 1 0.000005732 -0.000001904 -0.000001538 16 6 0.000008102 0.000009232 -0.000012250 17 16 0.000035163 -0.000000221 0.000033922 18 8 -0.000010639 0.000000069 -0.000005292 19 8 0.000004705 0.000000093 -0.000025552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035163 RMS 0.000010344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023985 RMS 0.000004411 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.38D-06 DEPred=-1.53D-06 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 1.6973D+00 1.5027D-01 Trust test= 9.03D-01 RLast= 5.01D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00997 0.01306 0.01529 0.02081 Eigenvalues --- 0.02086 0.02090 0.02110 0.02114 0.02116 Eigenvalues --- 0.03153 0.04828 0.06004 0.06247 0.06727 Eigenvalues --- 0.07273 0.07592 0.07740 0.07939 0.09534 Eigenvalues --- 0.10534 0.12471 0.15994 0.15999 0.16000 Eigenvalues --- 0.16028 0.21848 0.21986 0.22000 0.22630 Eigenvalues --- 0.23227 0.23655 0.24626 0.29561 0.30587 Eigenvalues --- 0.32058 0.32541 0.32789 0.34474 0.34899 Eigenvalues --- 0.35163 0.35163 0.35172 0.39949 0.41503 Eigenvalues --- 0.44472 0.45538 0.45625 0.47081 0.63944 Eigenvalues --- 0.77901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.76038220D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98840 -0.02473 0.03693 -0.01123 0.01063 Iteration 1 RMS(Cart)= 0.00107346 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00000 -0.00003 0.00001 -0.00002 2.63633 R2 2.64095 0.00000 0.00001 -0.00001 0.00000 2.64094 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63792 0.00000 0.00003 0.00000 0.00002 2.63794 R6 2.63792 0.00000 0.00003 0.00000 0.00002 2.63794 R7 2.84791 -0.00001 0.00000 -0.00003 -0.00004 2.84787 R8 2.65768 0.00001 -0.00003 0.00001 -0.00002 2.65766 R9 2.63635 0.00000 -0.00003 0.00001 -0.00002 2.63633 R10 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.06980 0.00000 -0.00002 0.00002 -0.00001 2.06979 R13 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R14 3.47746 0.00002 0.00002 0.00008 0.00010 3.47755 R15 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R16 2.06980 0.00000 -0.00002 0.00002 -0.00001 2.06979 R17 2.84791 -0.00001 0.00000 -0.00003 -0.00004 2.84787 R18 3.47746 0.00002 0.00002 0.00008 0.00010 3.47755 R19 2.77711 0.00000 0.00002 -0.00001 0.00001 2.77712 R20 2.77838 -0.00002 0.00001 -0.00003 -0.00001 2.77836 A1 2.09854 0.00000 -0.00001 0.00000 -0.00001 2.09853 A2 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A3 2.09433 0.00000 0.00000 0.00001 0.00001 2.09434 A4 2.09799 0.00000 0.00000 -0.00001 -0.00001 2.09798 A5 2.09006 0.00000 0.00002 0.00001 0.00003 2.09009 A6 2.09513 0.00000 -0.00001 0.00000 -0.00001 2.09512 A7 2.17667 0.00000 -0.00013 0.00000 -0.00013 2.17654 A8 2.09453 0.00000 -0.00001 0.00000 -0.00002 2.09451 A9 2.01195 0.00000 0.00014 0.00000 0.00015 2.01210 A10 2.09006 0.00000 0.00002 0.00001 0.00003 2.09009 A11 2.09513 0.00000 -0.00001 0.00000 -0.00001 2.09512 A12 2.09799 0.00000 0.00000 -0.00001 -0.00001 2.09798 A13 2.09854 0.00000 -0.00001 0.00000 -0.00001 2.09853 A14 2.09433 0.00000 0.00000 0.00001 0.00001 2.09434 A15 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A16 1.98335 0.00000 -0.00001 0.00002 0.00000 1.98335 A17 1.99499 0.00000 -0.00006 0.00001 -0.00006 1.99493 A18 1.81745 0.00000 0.00019 0.00002 0.00022 1.81767 A19 1.91032 0.00000 0.00001 -0.00001 0.00000 1.91032 A20 1.86678 0.00000 0.00004 -0.00007 -0.00004 1.86674 A21 1.88156 0.00000 -0.00015 0.00003 -0.00013 1.88143 A22 1.91032 0.00000 0.00001 -0.00001 0.00000 1.91032 A23 1.99499 0.00000 -0.00006 0.00001 -0.00006 1.99493 A24 1.88156 0.00000 -0.00015 0.00003 -0.00013 1.88143 A25 1.98335 0.00000 -0.00001 0.00002 0.00000 1.98335 A26 1.86678 0.00000 0.00004 -0.00007 -0.00004 1.86674 A27 1.81745 0.00000 0.00019 0.00002 0.00022 1.81767 A28 2.09453 0.00000 -0.00001 0.00000 -0.00002 2.09451 A29 2.17667 0.00000 -0.00013 0.00000 -0.00013 2.17654 A30 2.01195 0.00000 0.00014 0.00000 0.00015 2.01210 A31 1.64196 -0.00001 0.00028 -0.00005 0.00024 1.64221 A32 1.93355 0.00000 -0.00011 -0.00005 -0.00016 1.93338 A33 1.89614 0.00000 -0.00001 0.00006 0.00005 1.89620 A34 1.93355 0.00000 -0.00011 -0.00005 -0.00016 1.93338 A35 1.89615 0.00000 -0.00001 0.00006 0.00005 1.89620 A36 2.10576 0.00000 0.00001 0.00001 0.00003 2.10579 D1 -3.12855 0.00000 -0.00004 -0.00001 -0.00004 -3.12859 D2 0.01086 0.00000 -0.00004 -0.00001 -0.00004 0.01082 D3 0.00432 0.00000 -0.00001 0.00004 0.00003 0.00435 D4 -3.13945 0.00000 -0.00001 0.00004 0.00003 -3.13942 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13285 0.00000 0.00003 0.00004 0.00007 3.13293 D7 -3.13285 0.00000 -0.00003 -0.00004 -0.00007 -3.13293 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.01084 0.00000 0.00004 0.00001 0.00004 -0.01080 D10 3.13962 0.00000 -0.00004 0.00006 0.00001 3.13963 D11 3.12858 0.00000 0.00004 0.00001 0.00004 3.12862 D12 -0.00415 0.00000 -0.00004 0.00006 0.00001 -0.00414 D13 -3.13962 0.00000 0.00004 -0.00006 -0.00001 -3.13963 D14 0.00415 0.00000 0.00004 -0.00006 -0.00001 0.00414 D15 0.01084 0.00000 -0.00004 -0.00001 -0.00004 0.01080 D16 -3.12858 0.00000 -0.00004 -0.00001 -0.00004 -3.12862 D17 1.43168 0.00000 -0.00144 0.00013 -0.00131 1.43036 D18 -0.77831 0.00000 -0.00138 0.00011 -0.00127 -0.77958 D19 -2.82676 0.00000 -0.00129 0.00006 -0.00122 -2.82798 D20 -1.71840 0.00000 -0.00136 0.00008 -0.00129 -1.71969 D21 2.35480 0.00000 -0.00131 0.00006 -0.00124 2.35356 D22 0.30635 0.00000 -0.00121 0.00001 -0.00119 0.30515 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.13354 0.00000 0.00007 -0.00005 0.00003 3.13356 D25 -3.13354 0.00000 -0.00007 0.00005 -0.00003 -3.13356 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.01086 0.00000 0.00004 0.00001 0.00004 -0.01082 D28 3.13945 0.00000 0.00001 -0.00004 -0.00003 3.13942 D29 3.12855 0.00000 0.00004 0.00001 0.00004 3.12859 D30 -0.00432 0.00000 0.00001 -0.00004 -0.00003 -0.00435 D31 -0.41168 0.00000 0.00163 -0.00001 0.00162 -0.41006 D32 -2.40226 0.00001 0.00165 0.00009 0.00173 -2.40053 D33 1.52979 0.00001 0.00173 0.00005 0.00178 1.53157 D34 1.69318 0.00000 0.00173 -0.00001 0.00172 1.69490 D35 -0.29740 0.00001 0.00174 0.00008 0.00183 -0.29558 D36 -2.64854 0.00000 0.00183 0.00005 0.00188 -2.64666 D37 -2.53712 0.00000 0.00168 -0.00004 0.00164 -2.53549 D38 1.75548 0.00000 0.00170 0.00005 0.00175 1.75722 D39 -0.59566 0.00000 0.00178 0.00002 0.00180 -0.59386 D40 0.77831 0.00000 0.00138 -0.00011 0.00127 0.77957 D41 -2.35480 0.00000 0.00131 -0.00006 0.00124 -2.35356 D42 -1.43168 0.00000 0.00144 -0.00013 0.00131 -1.43036 D43 1.71840 0.00000 0.00136 -0.00008 0.00129 1.71969 D44 2.82676 0.00000 0.00129 -0.00006 0.00122 2.82798 D45 -0.30635 0.00000 0.00121 -0.00001 0.00119 -0.30515 D46 2.53713 0.00000 -0.00168 0.00004 -0.00164 2.53549 D47 -1.75548 0.00000 -0.00170 -0.00005 -0.00175 -1.75722 D48 0.59566 0.00000 -0.00178 -0.00002 -0.00180 0.59386 D49 -1.69318 0.00000 -0.00173 0.00001 -0.00172 -1.69490 D50 0.29740 -0.00001 -0.00174 -0.00008 -0.00183 0.29558 D51 2.64854 0.00000 -0.00183 -0.00005 -0.00188 2.64666 D52 0.41168 0.00000 -0.00163 0.00001 -0.00162 0.41006 D53 2.40226 -0.00001 -0.00165 -0.00008 -0.00173 2.40053 D54 -1.52979 -0.00001 -0.00173 -0.00005 -0.00179 -1.53157 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004949 0.001800 NO RMS Displacement 0.001073 0.001200 YES Predicted change in Energy=-4.482988D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.119113 0.698767 0.204763 2 6 0 -1.924285 1.401301 0.046340 3 6 0 -0.727730 -0.703188 -0.125497 4 6 0 -1.924284 -1.401299 0.046385 5 6 0 -3.119113 -0.698761 0.204785 6 1 0 -4.050660 1.241876 0.336484 7 1 0 -1.923241 2.488080 0.058500 8 1 0 -1.923240 -2.488077 0.058579 9 1 0 -4.050659 -1.241867 0.336524 10 6 0 0.622586 -1.346873 -0.308388 11 1 0 0.819884 -1.669048 -1.336459 12 1 0 0.823153 -2.174593 0.377485 13 6 0 0.622585 1.346866 -0.308431 14 1 0 0.823151 2.174608 0.377416 15 1 0 0.819883 1.669008 -1.336512 16 6 0 -0.727730 0.703185 -0.125519 17 16 0 1.817873 0.000003 0.070699 18 8 0 2.926400 -0.000011 -0.894115 19 8 0 2.082830 0.000027 1.516875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395087 0.000000 3 C 2.791642 2.426962 0.000000 4 C 2.421359 2.802600 1.395938 0.000000 5 C 1.397528 2.421359 2.414087 1.395087 0.000000 6 H 1.086323 2.151993 3.877959 3.404704 2.156663 7 H 2.157115 1.086848 3.412813 3.889398 3.406972 8 H 3.406972 3.889398 2.156144 1.086848 2.157115 9 H 2.156663 3.404704 3.397867 2.151993 1.086323 10 C 4.295146 3.763621 1.507028 2.572036 3.831932 11 H 4.847433 4.343919 2.189617 3.084542 4.339653 12 H 4.881341 4.521625 2.196193 2.873329 4.213000 13 C 3.831932 2.572036 2.461612 3.763621 4.295146 14 H 4.213000 2.873329 3.307546 4.521625 4.881341 15 H 4.339653 3.084542 3.080418 4.343919 4.847433 16 C 2.414087 1.395938 1.406373 2.426962 2.791642 17 S 4.987993 3.995995 2.648219 3.995995 4.987993 18 O 6.184178 5.135881 3.799723 5.135881 6.184178 19 O 5.410184 4.492551 3.330336 4.492551 5.410184 6 7 8 9 10 6 H 0.000000 7 H 2.481171 0.000000 8 H 4.302988 4.976157 0.000000 9 H 2.483743 4.302988 2.481171 0.000000 10 C 5.381144 4.617652 2.813937 4.718703 0.000000 11 H 5.915608 5.172268 3.184598 5.167547 1.095286 12 H 5.952142 5.420789 2.782561 4.962429 1.093513 13 C 4.718703 2.813937 4.617652 5.381144 2.693739 14 H 4.962429 2.782561 5.420789 5.952142 3.593241 15 H 5.167547 3.184598 5.172268 5.915608 3.192413 16 C 3.397867 2.156144 3.412813 3.877959 2.461612 17 S 6.004379 4.492951 4.492951 6.004379 1.840243 18 O 7.192776 5.533272 5.533272 7.192776 2.732155 19 O 6.368297 4.936180 4.936181 6.368298 2.697783 11 12 13 14 15 11 H 0.000000 12 H 1.786950 0.000000 13 C 3.192413 3.593241 0.000000 14 H 4.208452 4.349201 1.093513 0.000000 15 H 3.338056 4.208452 1.095286 1.786950 0.000000 16 C 3.080418 3.307546 1.507028 2.196193 2.189617 17 S 2.400376 2.410903 1.840243 2.410903 2.400376 18 O 2.723740 3.281680 2.732154 3.281679 2.723739 19 O 3.538694 2.759342 2.697783 2.759341 3.538693 16 17 18 19 16 C 0.000000 17 S 2.648219 0.000000 18 O 3.799723 1.469591 0.000000 19 O 3.330336 1.470247 2.554307 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.107732 0.698764 0.099879 2 6 0 -1.909503 1.401300 -0.030347 3 6 0 -0.709233 -0.703187 -0.173987 4 6 0 -1.909504 -1.401300 -0.030346 5 6 0 -3.107732 -0.698764 0.099879 6 1 0 -4.042122 1.241872 0.209632 7 1 0 -1.908746 2.488079 -0.018148 8 1 0 -1.908747 -2.488079 -0.018148 9 1 0 -4.042123 -1.241871 0.209632 10 6 0 0.645015 -1.346870 -0.325034 11 1 0 0.866473 -1.669028 -1.348177 12 1 0 0.829372 -2.174601 0.365360 13 6 0 0.645016 1.346869 -0.325034 14 1 0 0.829373 2.174601 0.365360 15 1 0 0.866473 1.669027 -1.348178 16 6 0 -0.709233 0.703186 -0.173987 17 16 0 1.831042 0.000000 0.082122 18 8 0 2.961986 0.000000 -0.856316 19 8 0 2.061864 0.000000 1.534137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007876 0.6678193 0.5983367 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 710.4532033426 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= 4.12D-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 -0.000096 0.000000 Ang= 0.01 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) = -858.245931794 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0068 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 -0.000001323 -0.000000922 -0.000000238 2 6 0.000000922 -0.000000405 0.000001273 3 6 0.000003945 -0.000005056 0.000000876 4 6 0.000000931 0.000000398 0.000001274 5 6 -0.000001323 0.000000925 -0.000000246 6 1 0.000000201 0.000000453 0.000000787 7 1 -0.000000147 0.000000157 0.000000020 8 1 -0.000000148 -0.000000160 0.000000021 9 1 0.000000203 -0.000000454 0.000000788 10 6 -0.000010439 -0.000002254 -0.000004064 11 1 0.000003487 0.000001480 -0.000000206 12 1 -0.000000484 -0.000001903 -0.000000520 13 6 -0.000010477 0.000002208 -0.000004090 14 1 -0.000000476 0.000001878 -0.000000517 15 1 0.000003465 -0.000001474 -0.000000208 16 6 0.000003952 0.000005092 0.000000857 17 16 0.000011406 0.000000166 0.000015834 18 8 -0.000004316 -0.000000062 0.000002587 19 8 0.000000621 -0.000000068 -0.000014227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015834 RMS 0.000004197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013561 RMS 0.000001912 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -4.50D-08 DEPred=-4.48D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 8.63D-03 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.00997 0.01287 0.01529 0.02081 Eigenvalues --- 0.02086 0.02090 0.02110 0.02114 0.02117 Eigenvalues --- 0.03152 0.04606 0.05993 0.06246 0.06603 Eigenvalues --- 0.07276 0.07563 0.07742 0.07941 0.09551 Eigenvalues --- 0.10539 0.12474 0.15991 0.15999 0.16000 Eigenvalues --- 0.16024 0.21445 0.21851 0.22000 0.22636 Eigenvalues --- 0.23197 0.23660 0.24626 0.29563 0.30449 Eigenvalues --- 0.32058 0.32571 0.32789 0.34469 0.34899 Eigenvalues --- 0.35163 0.35163 0.35170 0.39897 0.41503 Eigenvalues --- 0.44458 0.45543 0.45625 0.47085 0.63311 Eigenvalues --- 0.77759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.35899635D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.44806 -0.31282 -0.14782 0.01448 -0.00190 Iteration 1 RMS(Cart)= 0.00018693 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63633 0.00000 0.00001 0.00000 0.00001 2.63634 R2 2.64094 0.00000 -0.00001 0.00000 0.00000 2.64094 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63794 0.00000 0.00000 0.00000 -0.00001 2.63794 R6 2.63794 0.00000 0.00000 0.00000 -0.00001 2.63794 R7 2.84787 0.00000 -0.00002 0.00000 -0.00002 2.84785 R8 2.65766 0.00000 0.00001 0.00001 0.00002 2.65768 R9 2.63633 0.00000 0.00001 0.00000 0.00001 2.63634 R10 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.06979 0.00000 0.00000 0.00001 0.00000 2.06979 R13 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R14 3.47755 0.00001 0.00005 0.00000 0.00005 3.47760 R15 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R16 2.06979 0.00000 0.00000 0.00001 0.00000 2.06979 R17 2.84787 0.00000 -0.00002 0.00000 -0.00002 2.84785 R18 3.47755 0.00001 0.00005 0.00000 0.00005 3.47760 R19 2.77712 -0.00001 0.00000 0.00000 -0.00001 2.77712 R20 2.77836 -0.00001 -0.00003 0.00000 -0.00003 2.77834 A1 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A2 2.09028 0.00000 0.00000 0.00000 -0.00001 2.09028 A3 2.09434 0.00000 0.00000 0.00000 0.00001 2.09434 A4 2.09798 0.00000 0.00000 0.00000 0.00000 2.09797 A5 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A6 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A7 2.17654 0.00000 0.00002 0.00000 0.00002 2.17656 A8 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A9 2.01210 0.00000 -0.00002 0.00001 -0.00002 2.01208 A10 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A11 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A12 2.09798 0.00000 0.00000 0.00000 0.00000 2.09797 A13 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A14 2.09434 0.00000 0.00000 0.00000 0.00001 2.09434 A15 2.09028 0.00000 0.00000 0.00000 -0.00001 2.09028 A16 1.98335 0.00000 0.00003 0.00000 0.00003 1.98338 A17 1.99493 0.00000 0.00002 0.00000 0.00002 1.99494 A18 1.81767 0.00000 -0.00002 -0.00001 -0.00003 1.81764 A19 1.91032 0.00000 -0.00001 0.00000 0.00000 1.91032 A20 1.86674 0.00000 -0.00007 -0.00001 -0.00007 1.86667 A21 1.88143 0.00000 0.00004 0.00001 0.00005 1.88148 A22 1.91032 0.00000 -0.00001 0.00000 0.00000 1.91032 A23 1.99493 0.00000 0.00002 0.00000 0.00002 1.99494 A24 1.88143 0.00000 0.00004 0.00001 0.00005 1.88148 A25 1.98335 0.00000 0.00003 0.00000 0.00003 1.98338 A26 1.86674 0.00000 -0.00007 -0.00001 -0.00007 1.86667 A27 1.81767 0.00000 -0.00002 -0.00001 -0.00003 1.81764 A28 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A29 2.17654 0.00000 0.00002 0.00000 0.00002 2.17656 A30 2.01210 0.00000 -0.00002 0.00001 -0.00002 2.01208 A31 1.64221 0.00000 -0.00008 0.00001 -0.00007 1.64214 A32 1.93338 0.00000 0.00000 -0.00001 -0.00001 1.93338 A33 1.89620 0.00000 0.00004 0.00000 0.00004 1.89624 A34 1.93338 0.00000 0.00000 -0.00001 -0.00001 1.93338 A35 1.89620 0.00000 0.00004 0.00001 0.00004 1.89624 A36 2.10579 0.00000 -0.00001 0.00000 -0.00001 2.10578 D1 -3.12859 0.00000 0.00002 -0.00001 0.00001 -3.12858 D2 0.01082 0.00000 0.00001 0.00001 0.00002 0.01084 D3 0.00435 0.00000 0.00002 -0.00003 -0.00001 0.00435 D4 -3.13942 0.00000 0.00001 -0.00001 0.00000 -3.13941 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13293 0.00000 0.00000 -0.00002 -0.00002 3.13291 D7 -3.13293 0.00000 0.00000 0.00002 0.00002 -3.13291 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.01080 0.00000 -0.00001 -0.00001 -0.00002 -0.01082 D10 3.13963 0.00000 0.00003 -0.00001 0.00002 3.13965 D11 3.12862 0.00000 -0.00002 0.00001 -0.00001 3.12861 D12 -0.00414 0.00000 0.00001 0.00002 0.00003 -0.00411 D13 -3.13963 0.00000 -0.00003 0.00001 -0.00002 -3.13965 D14 0.00414 0.00000 -0.00001 -0.00001 -0.00003 0.00411 D15 0.01080 0.00000 0.00001 0.00001 0.00002 0.01082 D16 -3.12862 0.00000 0.00002 -0.00001 0.00001 -3.12861 D17 1.43036 0.00000 0.00031 0.00002 0.00034 1.43070 D18 -0.77958 0.00000 0.00028 0.00001 0.00030 -0.77928 D19 -2.82798 0.00000 0.00024 0.00001 0.00025 -2.82774 D20 -1.71969 0.00000 0.00028 0.00002 0.00030 -1.71939 D21 2.35356 0.00000 0.00025 0.00001 0.00026 2.35382 D22 0.30515 0.00000 0.00021 0.00000 0.00021 0.30536 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.13356 0.00000 -0.00003 0.00000 -0.00004 3.13353 D25 -3.13356 0.00000 0.00003 0.00000 0.00004 -3.13353 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.01082 0.00000 -0.00001 -0.00001 -0.00002 -0.01084 D28 3.13942 0.00000 -0.00001 0.00001 0.00000 3.13941 D29 3.12859 0.00000 -0.00002 0.00001 -0.00001 3.12858 D30 -0.00435 0.00000 -0.00002 0.00003 0.00001 -0.00435 D31 -0.41006 0.00000 -0.00027 -0.00001 -0.00027 -0.41033 D32 -2.40053 0.00000 -0.00024 0.00000 -0.00024 -2.40077 D33 1.53157 0.00000 -0.00025 0.00001 -0.00025 1.53132 D34 1.69490 0.00000 -0.00028 -0.00001 -0.00029 1.69461 D35 -0.29558 0.00000 -0.00024 0.00000 -0.00025 -0.29583 D36 -2.64666 0.00000 -0.00026 0.00000 -0.00026 -2.64692 D37 -2.53549 0.00000 -0.00030 -0.00001 -0.00030 -2.53579 D38 1.75722 0.00000 -0.00027 0.00000 -0.00026 1.75696 D39 -0.59386 0.00000 -0.00028 0.00001 -0.00028 -0.59413 D40 0.77957 0.00000 -0.00028 -0.00001 -0.00030 0.77928 D41 -2.35356 0.00000 -0.00025 -0.00001 -0.00026 -2.35382 D42 -1.43036 0.00000 -0.00031 -0.00002 -0.00034 -1.43070 D43 1.71969 0.00000 -0.00028 -0.00002 -0.00030 1.71939 D44 2.82798 0.00000 -0.00024 -0.00001 -0.00025 2.82774 D45 -0.30515 0.00000 -0.00021 0.00000 -0.00021 -0.30536 D46 2.53549 0.00000 0.00030 0.00001 0.00030 2.53579 D47 -1.75722 0.00000 0.00027 0.00000 0.00026 -1.75696 D48 0.59386 0.00000 0.00028 -0.00001 0.00028 0.59414 D49 -1.69490 0.00000 0.00028 0.00001 0.00029 -1.69461 D50 0.29558 0.00000 0.00025 0.00000 0.00025 0.29582 D51 2.64666 0.00000 0.00026 0.00000 0.00026 2.64692 D52 0.41006 0.00000 0.00027 0.00001 0.00027 0.41033 D53 2.40053 0.00000 0.00024 0.00000 0.00023 2.40077 D54 -1.53157 0.00000 0.00025 -0.00001 0.00025 -1.53132 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000821 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-1.780803D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,16) 1.3959 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3959 -DE/DX = 0.0 ! ! R7 R(3,10) 1.507 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0868 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0863 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0953 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0935 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8402 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0953 -DE/DX = 0.0 ! ! R17 R(13,16) 1.507 -DE/DX = 0.0 ! ! R18 R(13,17) 1.8402 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4696 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4702 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.2371 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7644 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.9967 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.2051 -DE/DX = 0.0 ! ! A5 A(1,2,16) 119.7532 -DE/DX = 0.0 ! ! A6 A(7,2,16) 120.0416 -DE/DX = 0.0 ! ! A7 A(4,3,10) 124.7064 -DE/DX = 0.0 ! ! A8 A(4,3,16) 120.0068 -DE/DX = 0.0 ! ! A9 A(10,3,16) 115.285 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.7532 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.0416 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.2051 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.2371 -DE/DX = 0.0 ! ! A14 A(1,5,9) 119.9967 -DE/DX = 0.0 ! ! A15 A(4,5,9) 119.7644 -DE/DX = 0.0 ! ! A16 A(3,10,11) 113.6376 -DE/DX = 0.0 ! ! A17 A(3,10,12) 114.3009 -DE/DX = 0.0 ! ! A18 A(3,10,17) 104.1448 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.4533 -DE/DX = 0.0 ! ! A20 A(11,10,17) 106.9562 -DE/DX = 0.0 ! ! A21 A(12,10,17) 107.7981 -DE/DX = 0.0 ! ! A22 A(14,13,15) 109.4533 -DE/DX = 0.0 ! ! A23 A(14,13,16) 114.3009 -DE/DX = 0.0 ! ! A24 A(14,13,17) 107.7981 -DE/DX = 0.0 ! ! A25 A(15,13,16) 113.6376 -DE/DX = 0.0 ! ! A26 A(15,13,17) 106.9562 -DE/DX = 0.0 ! ! A27 A(16,13,17) 104.1448 -DE/DX = 0.0 ! ! A28 A(2,16,3) 120.0068 -DE/DX = 0.0 ! ! A29 A(2,16,13) 124.7064 -DE/DX = 0.0 ! ! A30 A(3,16,13) 115.285 -DE/DX = 0.0 ! ! A31 A(10,17,13) 94.0915 -DE/DX = 0.0 ! ! A32 A(10,17,18) 110.7748 -DE/DX = 0.0 ! ! A33 A(10,17,19) 108.6442 -DE/DX = 0.0 ! ! A34 A(13,17,18) 110.7748 -DE/DX = 0.0 ! ! A35 A(13,17,19) 108.6442 -DE/DX = 0.0 ! ! A36 A(18,17,19) 120.6528 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -179.2553 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) 0.6201 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 0.2494 -DE/DX = 0.0 ! ! D4 D(6,1,2,16) -179.8753 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 179.5035 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.5035 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,16,3) -0.6186 -DE/DX = 0.0 ! ! D10 D(1,2,16,13) 179.8874 -DE/DX = 0.0 ! ! D11 D(7,2,16,3) 179.2569 -DE/DX = 0.0 ! ! D12 D(7,2,16,13) -0.237 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) -179.8874 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) 0.237 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 0.6186 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) -179.2569 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) 81.9537 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) -44.6664 -DE/DX = 0.0 ! ! D19 D(4,3,10,17) -162.0315 -DE/DX = 0.0 ! ! D20 D(16,3,10,11) -98.5309 -DE/DX = 0.0 ! ! D21 D(16,3,10,12) 134.849 -DE/DX = 0.0 ! ! D22 D(16,3,10,17) 17.4839 -DE/DX = 0.0 ! ! D23 D(4,3,16,2) 0.0 -DE/DX = 0.0 ! ! D24 D(4,3,16,13) 179.5399 -DE/DX = 0.0 ! ! D25 D(10,3,16,2) -179.5399 -DE/DX = 0.0 ! ! D26 D(10,3,16,13) 0.0 -DE/DX = 0.0 ! ! D27 D(3,4,5,1) -0.6201 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 179.8753 -DE/DX = 0.0 ! ! D29 D(8,4,5,1) 179.2553 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.2494 -DE/DX = 0.0 ! ! D31 D(3,10,17,13) -23.4946 -DE/DX = 0.0 ! ! D32 D(3,10,17,18) -137.5403 -DE/DX = 0.0 ! ! D33 D(3,10,17,19) 87.7526 -DE/DX = 0.0 ! ! D34 D(11,10,17,13) 97.1104 -DE/DX = 0.0 ! ! D35 D(11,10,17,18) -16.9353 -DE/DX = 0.0 ! ! D36 D(11,10,17,19) -151.6424 -DE/DX = 0.0 ! ! D37 D(12,10,17,13) -145.2727 -DE/DX = 0.0 ! ! D38 D(12,10,17,18) 100.6816 -DE/DX = 0.0 ! ! D39 D(12,10,17,19) -34.0255 -DE/DX = 0.0 ! ! D40 D(14,13,16,2) 44.6664 -DE/DX = 0.0 ! ! D41 D(14,13,16,3) -134.849 -DE/DX = 0.0 ! ! D42 D(15,13,16,2) -81.9537 -DE/DX = 0.0 ! ! D43 D(15,13,16,3) 98.5309 -DE/DX = 0.0 ! ! D44 D(17,13,16,2) 162.0315 -DE/DX = 0.0 ! ! D45 D(17,13,16,3) -17.4839 -DE/DX = 0.0 ! ! D46 D(14,13,17,10) 145.2727 -DE/DX = 0.0 ! ! D47 D(14,13,17,18) -100.6815 -DE/DX = 0.0 ! ! D48 D(14,13,17,19) 34.0255 -DE/DX = 0.0 ! ! D49 D(15,13,17,10) -97.1104 -DE/DX = 0.0 ! ! D50 D(15,13,17,18) 16.9353 -DE/DX = 0.0 ! ! D51 D(15,13,17,19) 151.6424 -DE/DX = 0.0 ! ! D52 D(16,13,17,10) 23.4946 -DE/DX = 0.0 ! ! D53 D(16,13,17,18) 137.5403 -DE/DX = 0.0 ! ! D54 D(16,13,17,19) -87.7526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.119113 0.698767 0.204763 2 6 0 -1.924285 1.401301 0.046340 3 6 0 -0.727730 -0.703188 -0.125497 4 6 0 -1.924284 -1.401299 0.046385 5 6 0 -3.119113 -0.698761 0.204785 6 1 0 -4.050660 1.241876 0.336484 7 1 0 -1.923241 2.488080 0.058500 8 1 0 -1.923240 -2.488077 0.058579 9 1 0 -4.050659 -1.241867 0.336524 10 6 0 0.622586 -1.346873 -0.308388 11 1 0 0.819884 -1.669048 -1.336459 12 1 0 0.823153 -2.174593 0.377485 13 6 0 0.622585 1.346866 -0.308431 14 1 0 0.823151 2.174608 0.377416 15 1 0 0.819883 1.669008 -1.336512 16 6 0 -0.727730 0.703185 -0.125519 17 16 0 1.817873 0.000003 0.070699 18 8 0 2.926400 -0.000011 -0.894115 19 8 0 2.082830 0.000027 1.516875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395087 0.000000 3 C 2.791642 2.426962 0.000000 4 C 2.421359 2.802600 1.395938 0.000000 5 C 1.397528 2.421359 2.414087 1.395087 0.000000 6 H 1.086323 2.151993 3.877959 3.404704 2.156663 7 H 2.157115 1.086848 3.412813 3.889398 3.406972 8 H 3.406972 3.889398 2.156144 1.086848 2.157115 9 H 2.156663 3.404704 3.397867 2.151993 1.086323 10 C 4.295146 3.763621 1.507028 2.572036 3.831932 11 H 4.847433 4.343919 2.189617 3.084542 4.339653 12 H 4.881341 4.521625 2.196193 2.873329 4.213000 13 C 3.831932 2.572036 2.461612 3.763621 4.295146 14 H 4.213000 2.873329 3.307546 4.521625 4.881341 15 H 4.339653 3.084542 3.080418 4.343919 4.847433 16 C 2.414087 1.395938 1.406373 2.426962 2.791642 17 S 4.987993 3.995995 2.648219 3.995995 4.987993 18 O 6.184178 5.135881 3.799723 5.135881 6.184178 19 O 5.410184 4.492551 3.330336 4.492551 5.410184 6 7 8 9 10 6 H 0.000000 7 H 2.481171 0.000000 8 H 4.302988 4.976157 0.000000 9 H 2.483743 4.302988 2.481171 0.000000 10 C 5.381144 4.617652 2.813937 4.718703 0.000000 11 H 5.915608 5.172268 3.184598 5.167547 1.095286 12 H 5.952142 5.420789 2.782561 4.962429 1.093513 13 C 4.718703 2.813937 4.617652 5.381144 2.693739 14 H 4.962429 2.782561 5.420789 5.952142 3.593241 15 H 5.167547 3.184598 5.172268 5.915608 3.192413 16 C 3.397867 2.156144 3.412813 3.877959 2.461612 17 S 6.004379 4.492951 4.492951 6.004379 1.840243 18 O 7.192776 5.533272 5.533272 7.192776 2.732155 19 O 6.368297 4.936180 4.936181 6.368298 2.697783 11 12 13 14 15 11 H 0.000000 12 H 1.786950 0.000000 13 C 3.192413 3.593241 0.000000 14 H 4.208452 4.349201 1.093513 0.000000 15 H 3.338056 4.208452 1.095286 1.786950 0.000000 16 C 3.080418 3.307546 1.507028 2.196193 2.189617 17 S 2.400376 2.410903 1.840243 2.410903 2.400376 18 O 2.723740 3.281680 2.732154 3.281679 2.723739 19 O 3.538694 2.759342 2.697783 2.759341 3.538693 16 17 18 19 16 C 0.000000 17 S 2.648219 0.000000 18 O 3.799723 1.469591 0.000000 19 O 3.330336 1.470247 2.554307 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.107732 0.698764 0.099879 2 6 0 -1.909503 1.401300 -0.030347 3 6 0 -0.709233 -0.703187 -0.173987 4 6 0 -1.909504 -1.401300 -0.030346 5 6 0 -3.107732 -0.698764 0.099879 6 1 0 -4.042122 1.241872 0.209632 7 1 0 -1.908746 2.488079 -0.018148 8 1 0 -1.908747 -2.488079 -0.018148 9 1 0 -4.042123 -1.241871 0.209632 10 6 0 0.645015 -1.346870 -0.325034 11 1 0 0.866473 -1.669028 -1.348177 12 1 0 0.829372 -2.174601 0.365360 13 6 0 0.645016 1.346869 -0.325034 14 1 0 0.829373 2.174601 0.365360 15 1 0 0.866473 1.669027 -1.348178 16 6 0 -0.709233 0.703186 -0.173987 17 16 0 1.831042 0.000000 0.082122 18 8 0 2.961986 0.000000 -0.856316 19 8 0 2.061864 0.000000 1.534137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007876 0.6678193 0.5983367 ********************************************************************** 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 -- -89.08994 -19.14048 -19.13874 -10.23472 -10.23472 Alpha occ. eigenvalues -- -10.22497 -10.22446 -10.21162 -10.21162 -10.20962 Alpha occ. eigenvalues -- -10.20908 -8.12028 -6.08436 -6.08365 -6.08354 Alpha occ. eigenvalues -- -1.09580 -0.99325 -0.89231 -0.82512 -0.78950 Alpha occ. eigenvalues -- -0.73268 -0.72843 -0.62339 -0.60431 -0.60364 Alpha occ. eigenvalues -- -0.52902 -0.49750 -0.49337 -0.48296 -0.46547 Alpha occ. eigenvalues -- -0.45039 -0.44856 -0.43343 -0.43064 -0.42495 Alpha occ. eigenvalues -- -0.37754 -0.37261 -0.36260 -0.32327 -0.31127 Alpha occ. eigenvalues -- -0.29592 -0.28628 -0.26663 -0.26301 Alpha virt. eigenvalues -- -0.02721 -0.02315 0.05472 0.06560 0.07515 Alpha virt. eigenvalues -- 0.08927 0.09562 0.09975 0.11190 0.11799 Alpha virt. eigenvalues -- 0.13942 0.16595 0.17039 0.17209 0.18820 Alpha virt. eigenvalues -- 0.22574 0.22858 0.29560 0.30120 0.30922 Alpha virt. eigenvalues -- 0.31825 0.36238 0.40718 0.42897 0.47510 Alpha virt. eigenvalues -- 0.47836 0.48743 0.49817 0.50119 0.51486 Alpha virt. eigenvalues -- 0.55205 0.56071 0.56294 0.56928 0.58831 Alpha virt. eigenvalues -- 0.59811 0.60129 0.60505 0.61418 0.62688 Alpha virt. eigenvalues -- 0.66372 0.67041 0.73977 0.74200 0.77656 Alpha virt. eigenvalues -- 0.79270 0.81319 0.81799 0.81931 0.83888 Alpha virt. eigenvalues -- 0.83997 0.85103 0.86187 0.86339 0.88320 Alpha virt. eigenvalues -- 0.90971 0.93411 0.93797 0.94812 0.95282 Alpha virt. eigenvalues -- 0.98664 1.01053 1.03303 1.05496 1.06982 Alpha virt. eigenvalues -- 1.08545 1.12501 1.13936 1.15119 1.18579 Alpha virt. eigenvalues -- 1.19232 1.21227 1.21670 1.22639 1.37000 Alpha virt. eigenvalues -- 1.40167 1.41821 1.43233 1.45549 1.46080 Alpha virt. eigenvalues -- 1.48277 1.48512 1.56866 1.64611 1.68948 Alpha virt. eigenvalues -- 1.74310 1.78199 1.78621 1.79735 1.81470 Alpha virt. eigenvalues -- 1.82266 1.82334 1.83568 1.87079 1.87757 Alpha virt. eigenvalues -- 1.89462 1.90177 1.90799 1.95566 2.00715 Alpha virt. eigenvalues -- 2.03865 2.05773 2.06212 2.07083 2.10598 Alpha virt. eigenvalues -- 2.13061 2.14750 2.16630 2.20001 2.21370 Alpha virt. eigenvalues -- 2.24833 2.25895 2.29884 2.31066 2.31797 Alpha virt. eigenvalues -- 2.36676 2.40849 2.45341 2.57608 2.62669 Alpha virt. eigenvalues -- 2.64322 2.72255 2.73327 2.74047 2.76661 Alpha virt. eigenvalues -- 2.76965 2.83564 2.91474 3.07113 3.39117 Alpha virt. eigenvalues -- 3.85644 3.92705 3.98204 4.07354 4.09473 Alpha virt. eigenvalues -- 4.16193 4.20363 4.29582 4.37400 4.39023 Alpha virt. eigenvalues -- 4.70035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.862618 0.523064 -0.044118 -0.026196 0.543250 0.358329 2 C 0.523064 4.981302 -0.018662 -0.057002 -0.026196 -0.038687 3 C -0.044118 -0.018662 4.784348 0.504726 -0.017185 0.001073 4 C -0.026196 -0.057002 0.504726 4.981302 0.523064 0.004235 5 C 0.543250 -0.026196 -0.017185 0.523064 4.862618 -0.040510 6 H 0.358329 -0.038687 0.001073 0.004235 -0.040510 0.581822 7 H -0.042715 0.356705 0.005113 0.000621 0.004382 -0.005079 8 H 0.004382 0.000621 -0.041138 0.356705 -0.042715 -0.000179 9 H -0.040510 0.004235 0.003618 -0.038687 0.358329 -0.005208 10 C -0.000135 0.013603 0.263245 -0.057945 0.006915 0.000009 11 H 0.000030 -0.000221 -0.025076 -0.002736 -0.000058 0.000000 12 H 0.000029 -0.000236 -0.018894 -0.002380 0.000056 0.000000 13 C 0.006915 -0.057945 -0.052126 0.013603 -0.000135 -0.000180 14 H 0.000056 -0.002380 0.000117 -0.000236 0.000029 -0.000004 15 H -0.000058 -0.002736 -0.002316 -0.000221 0.000030 0.000001 16 C -0.017185 0.504726 0.549054 -0.018662 -0.044118 0.003618 17 S -0.000149 -0.001690 -0.019222 -0.001690 -0.000149 0.000002 18 O 0.000000 -0.000034 0.001387 -0.000034 0.000000 0.000000 19 O 0.000002 -0.000176 -0.000854 -0.000176 0.000002 0.000000 7 8 9 10 11 12 1 C -0.042715 0.004382 -0.040510 -0.000135 0.000030 0.000029 2 C 0.356705 0.000621 0.004235 0.013603 -0.000221 -0.000236 3 C 0.005113 -0.041138 0.003618 0.263245 -0.025076 -0.018894 4 C 0.000621 0.356705 -0.038687 -0.057945 -0.002736 -0.002380 5 C 0.004382 -0.042715 0.358329 0.006915 -0.000058 0.000056 6 H -0.005079 -0.000179 -0.005208 0.000009 0.000000 0.000000 7 H 0.588677 0.000019 -0.000179 -0.000196 0.000002 0.000002 8 H 0.000019 0.588677 -0.005079 -0.008379 0.000385 0.002088 9 H -0.000179 -0.005079 0.581822 -0.000180 0.000001 -0.000004 10 C -0.000196 -0.008379 -0.000180 5.804138 0.329673 0.344105 11 H 0.000002 0.000385 0.000001 0.329673 0.512667 -0.024455 12 H 0.000002 0.002088 -0.000004 0.344105 -0.024455 0.492231 13 C -0.008379 -0.000196 0.000009 -0.111786 0.000914 0.003362 14 H 0.002088 0.000002 0.000000 0.003362 -0.000122 0.000000 15 H 0.000385 0.000002 0.000000 0.000914 0.000645 -0.000122 16 C -0.041138 0.005113 0.001073 -0.052126 -0.002316 0.000117 17 S 0.000125 0.000125 0.000002 0.142026 -0.007661 -0.014154 18 O 0.000000 0.000000 0.000000 -0.049697 0.001481 0.000637 19 O -0.000002 -0.000002 0.000000 -0.053033 0.001577 0.001144 13 14 15 16 17 18 1 C 0.006915 0.000056 -0.000058 -0.017185 -0.000149 0.000000 2 C -0.057945 -0.002380 -0.002736 0.504726 -0.001690 -0.000034 3 C -0.052126 0.000117 -0.002316 0.549054 -0.019222 0.001387 4 C 0.013603 -0.000236 -0.000221 -0.018662 -0.001690 -0.000034 5 C -0.000135 0.000029 0.000030 -0.044118 -0.000149 0.000000 6 H -0.000180 -0.000004 0.000001 0.003618 0.000002 0.000000 7 H -0.008379 0.002088 0.000385 -0.041138 0.000125 0.000000 8 H -0.000196 0.000002 0.000002 0.005113 0.000125 0.000000 9 H 0.000009 0.000000 0.000000 0.001073 0.000002 0.000000 10 C -0.111786 0.003362 0.000914 -0.052126 0.142026 -0.049697 11 H 0.000914 -0.000122 0.000645 -0.002316 -0.007661 0.001481 12 H 0.003362 0.000000 -0.000122 0.000117 -0.014154 0.000637 13 C 5.804138 0.344105 0.329673 0.263245 0.142026 -0.049697 14 H 0.344105 0.492231 -0.024455 -0.018894 -0.014154 0.000637 15 H 0.329673 -0.024455 0.512667 -0.025076 -0.007661 0.001481 16 C 0.263245 -0.018894 -0.025076 4.784348 -0.019222 0.001387 17 S 0.142026 -0.014154 -0.007661 -0.019222 13.792221 0.437217 18 O -0.049697 0.000637 0.001481 0.001387 0.437217 8.219976 19 O -0.053033 0.001144 0.001577 -0.000854 0.448016 -0.043591 19 1 C 0.000002 2 C -0.000176 3 C -0.000854 4 C -0.000176 5 C 0.000002 6 H 0.000000 7 H -0.000002 8 H -0.000002 9 H 0.000000 10 C -0.053033 11 H 0.001577 12 H 0.001144 13 C -0.053033 14 H 0.001144 15 H 0.001577 16 C -0.000854 17 S 0.448016 18 O -0.043591 19 O 8.218224 Mulliken charges: 1 1 C -0.127609 2 C -0.178292 3 C 0.126911 4 C -0.178292 5 C -0.127609 6 H 0.140757 7 H 0.139567 8 H 0.139567 9 H 0.140757 10 C -0.574514 11 H 0.215268 12 H 0.216472 13 C -0.574514 14 H 0.216472 15 H 0.215268 16 C 0.126911 17 S 1.123992 18 O -0.521150 19 O -0.519966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013149 2 C -0.038724 3 C 0.126911 4 C -0.038724 5 C 0.013149 10 C -0.142774 13 C -0.142774 16 C 0.126911 17 S 1.123992 18 O -0.521150 19 O -0.519966 Electronic spatial extent (au): = 1908.1053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9877 Y= 0.0000 Z= -1.5060 Tot= 5.2101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.1491 YY= -59.5826 ZZ= -76.3925 XY= 0.0000 XZ= -2.0449 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4411 YY= 12.1255 ZZ= -4.6844 XY= 0.0000 XZ= -2.0449 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.1263 YYY= 0.0000 ZZZ= -6.1851 XYY= 5.5024 XXY= 0.0000 XXZ= 7.2373 XZZ= 2.8170 YZZ= 0.0000 YYZ= 1.0754 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1809.6625 YYYY= -438.9927 ZZZZ= -206.4076 XXXY= 0.0000 XXXZ= 6.3521 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -10.8931 ZZZY= 0.0000 XXYY= -347.0968 XXZZ= -378.5979 YYZZ= -112.8938 XXYZ= 0.0000 YYXZ= -0.9683 ZZXY= 0.0000 N-N= 7.104532033426D+02 E-N=-3.436327699844D+03 KE= 8.524609536919D+02 1\1\GINC-CX1-1-10-2\FOpt\RB3LYP\6-31G(d)\C8H8O2S1\SCAN-USER-1\24-Nov-2 016\0\\# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=gr id=ultrafine\\Title Card Required\\0,1\C,-3.1191133492,0.6987668854,0. 2047630026\C,-1.9242848404,1.4013008742,0.0463401814\C,-0.727729857,-0 .703187714,-0.1254966007\C,-1.9242837844,-1.4012987631,0.0463847386\C, -3.1191128237,-0.6987606407,0.2047852383\H,-4.0506601486,1.2418762853, 0.336484398\H,-1.9232414474,2.4880798927,0.0585000865\H,-1.9232395665, -2.4880773914,0.058579204\H,-4.0506592227,-1.2418665444,0.3365238918\C ,0.6225857897,-1.3468729856,-0.3083880216\H,0.8198838784,-1.6690477716 ,-1.3364585967\H,0.8231527622,-2.1745931566,0.3774853009\C,0.622584749 8,1.3468657949,-0.3084309527\H,0.8231510226,2.1746081678,0.3774158033\ H,0.8198826809,1.6690077644,-1.3365118448\C,-0.7277303922,0.7031852631 ,-0.1255189559\S,1.8178728406,0.0000029273,0.0706988429\O,2.9263997579 ,-0.0000114773,-0.8941153392\O,2.0828299501,0.0000265895,1.5168746232\ \Version=ES64L-G09RevD.01\State=1-A\HF=-858.2459318\RMSD=3.143e-09\RMS F=4.197e-06\Dipole=-1.9757218,-0.0000105,-0.546119\Quadrupole=-5.60270 79,9.0149828,-3.412275,-0.0000331,-1.4704218,-0.0001983\PG=C01 [X(C8H8 O2S1)]\\@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 22 minutes 6.1 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 15:43:00 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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; 1/10=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,-3.1191133492,0.6987668854,0.2047630026 C,0,-1.9242848404,1.4013008742,0.0463401814 C,0,-0.727729857,-0.703187714,-0.1254966007 C,0,-1.9242837844,-1.4012987631,0.0463847386 C,0,-3.1191128237,-0.6987606407,0.2047852383 H,0,-4.0506601486,1.2418762853,0.336484398 H,0,-1.9232414474,2.4880798927,0.0585000865 H,0,-1.9232395665,-2.4880773914,0.058579204 H,0,-4.0506592227,-1.2418665444,0.3365238918 C,0,0.6225857897,-1.3468729856,-0.3083880216 H,0,0.8198838784,-1.6690477716,-1.3364585967 H,0,0.8231527622,-2.1745931566,0.3774853009 C,0,0.6225847498,1.3468657949,-0.3084309527 H,0,0.8231510226,2.1746081678,0.3774158033 H,0,0.8198826809,1.6690077644,-1.3365118448 C,0,-0.7277303922,0.7031852631,-0.1255189559 S,0,1.8178728406,0.0000029273,0.0706988429 O,0,2.9263997579,-0.0000114773,-0.8941153392 O,0,2.0828299501,0.0000265895,1.5168746232 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.3959 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3959 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.507 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3951 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0868 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0953 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0935 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.8402 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0953 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.507 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.8402 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4696 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4702 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.2371 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.7644 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 119.9967 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.2051 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 119.7532 calculate D2E/DX2 analytically ! ! A6 A(7,2,16) 120.0416 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 124.7064 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 120.0068 calculate D2E/DX2 analytically ! ! A9 A(10,3,16) 115.285 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.7532 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.0416 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.2051 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.2371 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 119.9967 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 119.7644 calculate D2E/DX2 analytically ! ! A16 A(3,10,11) 113.6376 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 114.3009 calculate D2E/DX2 analytically ! ! A18 A(3,10,17) 104.1448 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 109.4533 calculate D2E/DX2 analytically ! ! A20 A(11,10,17) 106.9562 calculate D2E/DX2 analytically ! ! A21 A(12,10,17) 107.7981 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 109.4533 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 114.3009 calculate D2E/DX2 analytically ! ! A24 A(14,13,17) 107.7981 calculate D2E/DX2 analytically ! ! A25 A(15,13,16) 113.6376 calculate D2E/DX2 analytically ! ! A26 A(15,13,17) 106.9562 calculate D2E/DX2 analytically ! ! A27 A(16,13,17) 104.1448 calculate D2E/DX2 analytically ! ! A28 A(2,16,3) 120.0068 calculate D2E/DX2 analytically ! ! A29 A(2,16,13) 124.7064 calculate D2E/DX2 analytically ! ! A30 A(3,16,13) 115.285 calculate D2E/DX2 analytically ! ! A31 A(10,17,13) 94.0915 calculate D2E/DX2 analytically ! ! A32 A(10,17,18) 110.7748 calculate D2E/DX2 analytically ! ! A33 A(10,17,19) 108.6442 calculate D2E/DX2 analytically ! ! A34 A(13,17,18) 110.7748 calculate D2E/DX2 analytically ! ! A35 A(13,17,19) 108.6442 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 120.6528 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) -179.2553 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,16) 0.6201 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) 0.2494 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,16) -179.8753 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 179.5035 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) -179.5035 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,16,3) -0.6186 calculate D2E/DX2 analytically ! ! D10 D(1,2,16,13) 179.8874 calculate D2E/DX2 analytically ! ! D11 D(7,2,16,3) 179.2569 calculate D2E/DX2 analytically ! ! D12 D(7,2,16,13) -0.237 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) -179.8874 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) 0.237 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) 0.6186 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,8) -179.2569 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) 81.9537 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) -44.6664 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,17) -162.0315 calculate D2E/DX2 analytically ! ! D20 D(16,3,10,11) -98.5309 calculate D2E/DX2 analytically ! ! D21 D(16,3,10,12) 134.849 calculate D2E/DX2 analytically ! ! D22 D(16,3,10,17) 17.4839 calculate D2E/DX2 analytically ! ! D23 D(4,3,16,2) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,3,16,13) 179.5399 calculate D2E/DX2 analytically ! ! D25 D(10,3,16,2) -179.5399 calculate D2E/DX2 analytically ! ! D26 D(10,3,16,13) 0.0 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,1) -0.6201 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) 179.8753 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,1) 179.2553 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.2494 calculate D2E/DX2 analytically ! ! D31 D(3,10,17,13) -23.4946 calculate D2E/DX2 analytically ! ! D32 D(3,10,17,18) -137.5403 calculate D2E/DX2 analytically ! ! D33 D(3,10,17,19) 87.7526 calculate D2E/DX2 analytically ! ! D34 D(11,10,17,13) 97.1104 calculate D2E/DX2 analytically ! ! D35 D(11,10,17,18) -16.9353 calculate D2E/DX2 analytically ! ! D36 D(11,10,17,19) -151.6424 calculate D2E/DX2 analytically ! ! D37 D(12,10,17,13) -145.2727 calculate D2E/DX2 analytically ! ! D38 D(12,10,17,18) 100.6816 calculate D2E/DX2 analytically ! ! D39 D(12,10,17,19) -34.0255 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,2) 44.6664 calculate D2E/DX2 analytically ! ! D41 D(14,13,16,3) -134.849 calculate D2E/DX2 analytically ! ! D42 D(15,13,16,2) -81.9537 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,3) 98.5309 calculate D2E/DX2 analytically ! ! D44 D(17,13,16,2) 162.0315 calculate D2E/DX2 analytically ! ! D45 D(17,13,16,3) -17.4839 calculate D2E/DX2 analytically ! ! D46 D(14,13,17,10) 145.2727 calculate D2E/DX2 analytically ! ! D47 D(14,13,17,18) -100.6815 calculate D2E/DX2 analytically ! ! D48 D(14,13,17,19) 34.0255 calculate D2E/DX2 analytically ! ! D49 D(15,13,17,10) -97.1104 calculate D2E/DX2 analytically ! ! D50 D(15,13,17,18) 16.9353 calculate D2E/DX2 analytically ! ! D51 D(15,13,17,19) 151.6424 calculate D2E/DX2 analytically ! ! D52 D(16,13,17,10) 23.4946 calculate D2E/DX2 analytically ! ! D53 D(16,13,17,18) 137.5403 calculate D2E/DX2 analytically ! ! D54 D(16,13,17,19) -87.7526 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.119113 0.698767 0.204763 2 6 0 -1.924285 1.401301 0.046340 3 6 0 -0.727730 -0.703188 -0.125497 4 6 0 -1.924284 -1.401299 0.046385 5 6 0 -3.119113 -0.698761 0.204785 6 1 0 -4.050660 1.241876 0.336484 7 1 0 -1.923241 2.488080 0.058500 8 1 0 -1.923240 -2.488077 0.058579 9 1 0 -4.050659 -1.241867 0.336524 10 6 0 0.622586 -1.346873 -0.308388 11 1 0 0.819884 -1.669048 -1.336459 12 1 0 0.823153 -2.174593 0.377485 13 6 0 0.622585 1.346866 -0.308431 14 1 0 0.823151 2.174608 0.377416 15 1 0 0.819883 1.669008 -1.336512 16 6 0 -0.727730 0.703185 -0.125519 17 16 0 1.817873 0.000003 0.070699 18 8 0 2.926400 -0.000011 -0.894115 19 8 0 2.082830 0.000027 1.516875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395087 0.000000 3 C 2.791642 2.426962 0.000000 4 C 2.421359 2.802600 1.395938 0.000000 5 C 1.397528 2.421359 2.414087 1.395087 0.000000 6 H 1.086323 2.151993 3.877959 3.404704 2.156663 7 H 2.157115 1.086848 3.412813 3.889398 3.406972 8 H 3.406972 3.889398 2.156144 1.086848 2.157115 9 H 2.156663 3.404704 3.397867 2.151993 1.086323 10 C 4.295146 3.763621 1.507028 2.572036 3.831932 11 H 4.847433 4.343919 2.189617 3.084542 4.339653 12 H 4.881341 4.521625 2.196193 2.873329 4.213000 13 C 3.831932 2.572036 2.461612 3.763621 4.295146 14 H 4.213000 2.873329 3.307546 4.521625 4.881341 15 H 4.339653 3.084542 3.080418 4.343919 4.847433 16 C 2.414087 1.395938 1.406373 2.426962 2.791642 17 S 4.987993 3.995995 2.648219 3.995995 4.987993 18 O 6.184178 5.135881 3.799723 5.135881 6.184178 19 O 5.410184 4.492551 3.330336 4.492551 5.410184 6 7 8 9 10 6 H 0.000000 7 H 2.481171 0.000000 8 H 4.302988 4.976157 0.000000 9 H 2.483743 4.302988 2.481171 0.000000 10 C 5.381144 4.617652 2.813937 4.718703 0.000000 11 H 5.915608 5.172268 3.184598 5.167547 1.095286 12 H 5.952142 5.420789 2.782561 4.962429 1.093513 13 C 4.718703 2.813937 4.617652 5.381144 2.693739 14 H 4.962429 2.782561 5.420789 5.952142 3.593241 15 H 5.167547 3.184598 5.172268 5.915608 3.192413 16 C 3.397867 2.156144 3.412813 3.877959 2.461612 17 S 6.004379 4.492951 4.492951 6.004379 1.840243 18 O 7.192776 5.533272 5.533272 7.192776 2.732155 19 O 6.368297 4.936180 4.936181 6.368298 2.697783 11 12 13 14 15 11 H 0.000000 12 H 1.786950 0.000000 13 C 3.192413 3.593241 0.000000 14 H 4.208452 4.349201 1.093513 0.000000 15 H 3.338056 4.208452 1.095286 1.786950 0.000000 16 C 3.080418 3.307546 1.507028 2.196193 2.189617 17 S 2.400376 2.410903 1.840243 2.410903 2.400376 18 O 2.723740 3.281680 2.732154 3.281679 2.723739 19 O 3.538694 2.759342 2.697783 2.759341 3.538693 16 17 18 19 16 C 0.000000 17 S 2.648219 0.000000 18 O 3.799723 1.469591 0.000000 19 O 3.330336 1.470247 2.554307 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.107732 0.698764 0.099879 2 6 0 -1.909503 1.401300 -0.030347 3 6 0 -0.709233 -0.703187 -0.173987 4 6 0 -1.909504 -1.401300 -0.030346 5 6 0 -3.107732 -0.698764 0.099879 6 1 0 -4.042122 1.241872 0.209632 7 1 0 -1.908746 2.488079 -0.018148 8 1 0 -1.908747 -2.488079 -0.018148 9 1 0 -4.042123 -1.241871 0.209632 10 6 0 0.645015 -1.346870 -0.325034 11 1 0 0.866473 -1.669028 -1.348177 12 1 0 0.829372 -2.174601 0.365360 13 6 0 0.645016 1.346869 -0.325034 14 1 0 0.829373 2.174601 0.365360 15 1 0 0.866473 1.669027 -1.348178 16 6 0 -0.709233 0.703186 -0.173987 17 16 0 1.831042 0.000000 0.082122 18 8 0 2.961986 0.000000 -0.856316 19 8 0 2.061864 0.000000 1.534137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007876 0.6678193 0.5983367 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 710.4532033426 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= 4.12D-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) = -858.245931794 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0068 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 **** Warning!!: The largest alpha MO coefficient is 0.10865435D+02 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=151239617. 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= 1.35D+02 6.44D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 1.93D+01 1.20D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 1.87D-01 9.10D-02. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 1.10D-03 9.20D-03. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 2.14D-06 3.17D-04. 53 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 2.07D-09 8.55D-06. 8 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.55D-12 2.17D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 1.06D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 349 with 60 vectors. Isotropic polarizability for W= 0.000000 97.36 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 -- -89.08994 -19.14048 -19.13874 -10.23472 -10.23472 Alpha occ. eigenvalues -- -10.22497 -10.22446 -10.21162 -10.21162 -10.20962 Alpha occ. eigenvalues -- -10.20908 -8.12028 -6.08436 -6.08365 -6.08354 Alpha occ. eigenvalues -- -1.09580 -0.99325 -0.89231 -0.82512 -0.78950 Alpha occ. eigenvalues -- -0.73268 -0.72843 -0.62339 -0.60431 -0.60364 Alpha occ. eigenvalues -- -0.52902 -0.49750 -0.49337 -0.48296 -0.46547 Alpha occ. eigenvalues -- -0.45039 -0.44856 -0.43343 -0.43064 -0.42495 Alpha occ. eigenvalues -- -0.37754 -0.37261 -0.36260 -0.32327 -0.31127 Alpha occ. eigenvalues -- -0.29592 -0.28628 -0.26663 -0.26301 Alpha virt. eigenvalues -- -0.02721 -0.02315 0.05472 0.06560 0.07515 Alpha virt. eigenvalues -- 0.08927 0.09562 0.09975 0.11190 0.11799 Alpha virt. eigenvalues -- 0.13942 0.16595 0.17039 0.17209 0.18820 Alpha virt. eigenvalues -- 0.22574 0.22858 0.29560 0.30120 0.30922 Alpha virt. eigenvalues -- 0.31825 0.36238 0.40718 0.42897 0.47510 Alpha virt. eigenvalues -- 0.47836 0.48743 0.49817 0.50119 0.51486 Alpha virt. eigenvalues -- 0.55205 0.56071 0.56294 0.56928 0.58831 Alpha virt. eigenvalues -- 0.59811 0.60129 0.60505 0.61418 0.62688 Alpha virt. eigenvalues -- 0.66372 0.67041 0.73977 0.74200 0.77656 Alpha virt. eigenvalues -- 0.79270 0.81319 0.81799 0.81931 0.83888 Alpha virt. eigenvalues -- 0.83997 0.85103 0.86187 0.86339 0.88320 Alpha virt. eigenvalues -- 0.90971 0.93411 0.93797 0.94812 0.95282 Alpha virt. eigenvalues -- 0.98664 1.01053 1.03303 1.05496 1.06982 Alpha virt. eigenvalues -- 1.08545 1.12501 1.13936 1.15119 1.18579 Alpha virt. eigenvalues -- 1.19232 1.21227 1.21670 1.22639 1.37000 Alpha virt. eigenvalues -- 1.40167 1.41821 1.43233 1.45549 1.46080 Alpha virt. eigenvalues -- 1.48277 1.48512 1.56866 1.64611 1.68948 Alpha virt. eigenvalues -- 1.74310 1.78199 1.78621 1.79735 1.81470 Alpha virt. eigenvalues -- 1.82266 1.82334 1.83568 1.87079 1.87757 Alpha virt. eigenvalues -- 1.89462 1.90177 1.90799 1.95566 2.00715 Alpha virt. eigenvalues -- 2.03865 2.05773 2.06212 2.07083 2.10598 Alpha virt. eigenvalues -- 2.13061 2.14750 2.16630 2.20001 2.21370 Alpha virt. eigenvalues -- 2.24833 2.25895 2.29884 2.31066 2.31797 Alpha virt. eigenvalues -- 2.36676 2.40849 2.45341 2.57608 2.62669 Alpha virt. eigenvalues -- 2.64322 2.72255 2.73327 2.74047 2.76661 Alpha virt. eigenvalues -- 2.76965 2.83564 2.91474 3.07113 3.39117 Alpha virt. eigenvalues -- 3.85644 3.92705 3.98204 4.07354 4.09473 Alpha virt. eigenvalues -- 4.16193 4.20363 4.29582 4.37400 4.39023 Alpha virt. eigenvalues -- 4.70035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.862618 0.523064 -0.044118 -0.026196 0.543250 0.358329 2 C 0.523064 4.981302 -0.018662 -0.057002 -0.026196 -0.038687 3 C -0.044118 -0.018662 4.784348 0.504726 -0.017185 0.001073 4 C -0.026196 -0.057002 0.504726 4.981302 0.523064 0.004235 5 C 0.543250 -0.026196 -0.017185 0.523064 4.862618 -0.040510 6 H 0.358329 -0.038687 0.001073 0.004235 -0.040510 0.581822 7 H -0.042715 0.356705 0.005113 0.000621 0.004382 -0.005079 8 H 0.004382 0.000621 -0.041138 0.356705 -0.042715 -0.000179 9 H -0.040510 0.004235 0.003618 -0.038687 0.358329 -0.005208 10 C -0.000135 0.013603 0.263245 -0.057945 0.006915 0.000009 11 H 0.000030 -0.000221 -0.025076 -0.002736 -0.000058 0.000000 12 H 0.000029 -0.000236 -0.018894 -0.002380 0.000056 0.000000 13 C 0.006915 -0.057945 -0.052126 0.013603 -0.000135 -0.000180 14 H 0.000056 -0.002380 0.000117 -0.000236 0.000029 -0.000004 15 H -0.000058 -0.002736 -0.002316 -0.000221 0.000030 0.000001 16 C -0.017185 0.504726 0.549054 -0.018662 -0.044118 0.003618 17 S -0.000149 -0.001690 -0.019222 -0.001690 -0.000149 0.000002 18 O 0.000000 -0.000034 0.001387 -0.000034 0.000000 0.000000 19 O 0.000002 -0.000176 -0.000854 -0.000176 0.000002 0.000000 7 8 9 10 11 12 1 C -0.042715 0.004382 -0.040510 -0.000135 0.000030 0.000029 2 C 0.356705 0.000621 0.004235 0.013603 -0.000221 -0.000236 3 C 0.005113 -0.041138 0.003618 0.263245 -0.025076 -0.018894 4 C 0.000621 0.356705 -0.038687 -0.057945 -0.002736 -0.002380 5 C 0.004382 -0.042715 0.358329 0.006915 -0.000058 0.000056 6 H -0.005079 -0.000179 -0.005208 0.000009 0.000000 0.000000 7 H 0.588677 0.000019 -0.000179 -0.000196 0.000002 0.000002 8 H 0.000019 0.588677 -0.005079 -0.008379 0.000385 0.002088 9 H -0.000179 -0.005079 0.581822 -0.000180 0.000001 -0.000004 10 C -0.000196 -0.008379 -0.000180 5.804138 0.329673 0.344105 11 H 0.000002 0.000385 0.000001 0.329673 0.512667 -0.024455 12 H 0.000002 0.002088 -0.000004 0.344105 -0.024455 0.492231 13 C -0.008379 -0.000196 0.000009 -0.111786 0.000914 0.003362 14 H 0.002088 0.000002 0.000000 0.003362 -0.000122 0.000000 15 H 0.000385 0.000002 0.000000 0.000914 0.000645 -0.000122 16 C -0.041138 0.005113 0.001073 -0.052126 -0.002316 0.000117 17 S 0.000125 0.000125 0.000002 0.142026 -0.007661 -0.014154 18 O 0.000000 0.000000 0.000000 -0.049697 0.001481 0.000637 19 O -0.000002 -0.000002 0.000000 -0.053033 0.001577 0.001144 13 14 15 16 17 18 1 C 0.006915 0.000056 -0.000058 -0.017185 -0.000149 0.000000 2 C -0.057945 -0.002380 -0.002736 0.504726 -0.001690 -0.000034 3 C -0.052126 0.000117 -0.002316 0.549054 -0.019222 0.001387 4 C 0.013603 -0.000236 -0.000221 -0.018662 -0.001690 -0.000034 5 C -0.000135 0.000029 0.000030 -0.044118 -0.000149 0.000000 6 H -0.000180 -0.000004 0.000001 0.003618 0.000002 0.000000 7 H -0.008379 0.002088 0.000385 -0.041138 0.000125 0.000000 8 H -0.000196 0.000002 0.000002 0.005113 0.000125 0.000000 9 H 0.000009 0.000000 0.000000 0.001073 0.000002 0.000000 10 C -0.111786 0.003362 0.000914 -0.052126 0.142026 -0.049697 11 H 0.000914 -0.000122 0.000645 -0.002316 -0.007661 0.001481 12 H 0.003362 0.000000 -0.000122 0.000117 -0.014154 0.000637 13 C 5.804137 0.344105 0.329673 0.263245 0.142026 -0.049697 14 H 0.344105 0.492231 -0.024455 -0.018894 -0.014154 0.000637 15 H 0.329673 -0.024455 0.512667 -0.025076 -0.007661 0.001481 16 C 0.263245 -0.018894 -0.025076 4.784348 -0.019222 0.001387 17 S 0.142026 -0.014154 -0.007661 -0.019222 13.792221 0.437217 18 O -0.049697 0.000637 0.001481 0.001387 0.437217 8.219976 19 O -0.053033 0.001144 0.001577 -0.000854 0.448016 -0.043591 19 1 C 0.000002 2 C -0.000176 3 C -0.000854 4 C -0.000176 5 C 0.000002 6 H 0.000000 7 H -0.000002 8 H -0.000002 9 H 0.000000 10 C -0.053033 11 H 0.001577 12 H 0.001144 13 C -0.053033 14 H 0.001144 15 H 0.001577 16 C -0.000854 17 S 0.448016 18 O -0.043591 19 O 8.218225 Mulliken charges: 1 1 C -0.127609 2 C -0.178291 3 C 0.126911 4 C -0.178291 5 C -0.127609 6 H 0.140757 7 H 0.139567 8 H 0.139567 9 H 0.140757 10 C -0.574513 11 H 0.215268 12 H 0.216472 13 C -0.574513 14 H 0.216472 15 H 0.215268 16 C 0.126911 17 S 1.123992 18 O -0.521150 19 O -0.519966 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013148 2 C -0.038724 3 C 0.126911 4 C -0.038724 5 C 0.013148 10 C -0.142774 13 C -0.142774 16 C 0.126911 17 S 1.123992 18 O -0.521150 19 O -0.519966 APT charges: 1 1 C -0.021610 2 C -0.012048 3 C 0.005762 4 C -0.012048 5 C -0.021610 6 H 0.020238 7 H 0.026342 8 H 0.026342 9 H 0.020238 10 C -0.105466 11 H -0.007084 12 H 0.016355 13 C -0.105466 14 H 0.016355 15 H -0.007084 16 C 0.005762 17 S 1.687664 18 O -0.789718 19 O -0.742924 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001372 2 C 0.014293 3 C 0.005762 4 C 0.014293 5 C -0.001372 10 C -0.096195 13 C -0.096195 16 C 0.005762 17 S 1.687664 18 O -0.789718 19 O -0.742924 Electronic spatial extent (au): = 1908.1053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9877 Y= 0.0000 Z= -1.5060 Tot= 5.2101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.1492 YY= -59.5826 ZZ= -76.3925 XY= 0.0000 XZ= -2.0449 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4411 YY= 12.1255 ZZ= -4.6844 XY= 0.0000 XZ= -2.0449 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -53.1263 YYY= 0.0000 ZZZ= -6.1851 XYY= 5.5023 XXY= 0.0000 XXZ= 7.2373 XZZ= 2.8170 YZZ= 0.0000 YYZ= 1.0754 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1809.6626 YYYY= -438.9927 ZZZZ= -206.4076 XXXY= 0.0000 XXXZ= 6.3521 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -10.8931 ZZZY= 0.0000 XXYY= -347.0968 XXZZ= -378.5979 YYZZ= -112.8938 XXYZ= 0.0000 YYXZ= -0.9683 ZZXY= 0.0000 N-N= 7.104532033426D+02 E-N=-3.436327699065D+03 KE= 8.524609541481D+02 Exact polarizability: 130.929 0.000 102.674 -6.128 0.000 58.477 Approx polarizability: 193.479 0.000 175.788 -13.907 0.000 102.425 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 --- -2.7267 -0.0020 -0.0016 -0.0011 1.7185 2.9654 Low frequencies --- 57.0249 147.4568 238.1148 Diagonal vibrational polarizability: 17.0839603 7.5033079 34.5828054 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 -- 57.0249 147.4568 238.1148 Red. masses -- 5.4474 4.2612 4.0635 Frc consts -- 0.0104 0.0546 0.1357 IR Inten -- 3.8895 0.3034 6.6944 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.18 0.02 0.00 0.15 -0.02 0.00 -0.15 2 6 0.04 0.00 0.03 0.03 -0.01 0.23 0.01 0.00 0.14 3 6 0.02 0.00 -0.11 -0.01 -0.02 -0.05 0.02 0.00 0.25 4 6 0.04 0.00 0.03 -0.03 -0.01 -0.23 0.01 0.00 0.14 5 6 0.05 0.00 0.18 -0.02 0.00 -0.15 -0.02 0.00 -0.15 6 1 0.07 0.00 0.30 0.04 0.00 0.29 -0.05 0.00 -0.39 7 1 0.04 0.00 0.04 0.06 -0.01 0.39 0.01 0.00 0.13 8 1 0.04 0.00 0.04 -0.06 -0.01 -0.39 0.01 0.00 0.13 9 1 0.07 0.00 0.30 -0.04 0.00 -0.29 -0.05 0.00 -0.39 10 6 0.02 0.02 -0.21 0.00 -0.03 0.10 0.00 0.03 -0.06 11 1 0.03 0.19 -0.26 0.09 -0.17 0.17 -0.22 0.19 -0.16 12 1 0.02 -0.08 -0.34 -0.06 0.06 0.23 0.16 -0.08 -0.23 13 6 0.02 -0.02 -0.21 0.00 -0.03 -0.10 0.00 -0.03 -0.06 14 1 0.02 0.08 -0.34 0.06 0.06 -0.23 0.16 0.08 -0.23 15 1 0.03 -0.19 -0.26 -0.09 -0.17 -0.17 -0.22 -0.19 -0.16 16 6 0.02 0.00 -0.11 0.01 -0.02 0.05 0.02 0.00 0.25 17 16 -0.03 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 -0.07 18 8 0.15 0.00 0.20 0.00 -0.15 0.00 0.09 0.00 0.02 19 8 -0.30 0.00 0.03 0.00 0.24 0.00 -0.12 0.00 -0.06 4 5 6 A A A Frequencies -- 246.6154 301.4487 315.3382 Red. masses -- 4.8771 3.9247 3.4473 Frc consts -- 0.1748 0.2101 0.2020 IR Inten -- 2.2552 2.6275 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 0.04 0.11 0.00 0.00 0.04 0.08 -0.04 2 6 0.10 -0.01 0.03 0.10 0.01 0.00 0.10 -0.04 -0.03 3 6 -0.02 -0.12 0.02 0.08 0.00 0.01 -0.02 -0.15 -0.02 4 6 -0.10 -0.01 -0.03 0.10 -0.01 0.00 -0.10 -0.04 0.03 5 6 -0.05 0.10 -0.04 0.11 0.00 0.00 -0.04 0.08 0.04 6 1 0.09 0.17 0.07 0.11 -0.01 0.00 0.08 0.16 -0.08 7 1 0.22 -0.01 0.04 0.11 0.01 0.01 0.23 -0.04 -0.04 8 1 -0.22 -0.01 -0.04 0.11 -0.01 0.01 -0.23 -0.04 0.04 9 1 -0.09 0.17 -0.07 0.11 0.01 0.00 -0.08 0.16 0.08 10 6 0.02 -0.14 0.13 0.04 -0.07 0.12 0.02 -0.07 -0.16 11 1 0.03 -0.35 0.20 0.02 -0.38 0.22 0.04 0.21 -0.24 12 1 0.02 0.01 0.31 0.05 0.16 0.39 0.12 -0.22 -0.37 13 6 -0.02 -0.14 -0.13 0.04 0.07 0.12 -0.02 -0.07 0.16 14 1 -0.02 0.01 -0.31 0.05 -0.16 0.39 -0.12 -0.22 0.37 15 1 -0.03 -0.35 -0.20 0.02 0.38 0.22 -0.04 0.21 0.24 16 6 0.02 -0.12 -0.02 0.08 0.00 0.01 0.02 -0.15 0.02 17 16 0.00 0.00 0.00 -0.08 0.00 -0.07 0.00 0.01 0.00 18 8 0.00 0.37 0.00 -0.09 0.00 -0.08 0.00 0.01 0.00 19 8 0.00 -0.10 0.00 -0.29 0.00 -0.04 0.00 0.22 0.00 7 8 9 A A A Frequencies -- 350.1287 431.7716 460.5984 Red. masses -- 4.2869 2.8902 5.3896 Frc consts -- 0.3096 0.3175 0.6737 IR Inten -- 1.0699 3.6804 27.2463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.04 -0.02 0.00 -0.09 -0.03 -0.07 -0.05 2 6 -0.10 -0.02 -0.04 0.02 -0.01 0.21 -0.07 0.06 0.02 3 6 -0.06 0.00 -0.01 -0.02 0.00 -0.17 -0.02 0.15 -0.06 4 6 -0.10 0.02 -0.04 0.02 0.01 0.21 0.07 0.06 -0.02 5 6 -0.11 0.00 0.04 -0.02 0.00 -0.09 0.03 -0.07 0.05 6 1 -0.09 0.02 0.09 -0.02 0.00 -0.12 -0.08 -0.13 -0.12 7 1 -0.11 -0.02 -0.07 0.06 -0.01 0.57 -0.21 0.06 0.02 8 1 -0.11 0.02 -0.07 0.06 0.01 0.57 0.21 0.06 -0.02 9 1 -0.09 -0.02 0.09 -0.02 0.00 -0.12 0.08 -0.13 0.12 10 6 -0.02 -0.04 0.10 -0.01 -0.03 -0.01 -0.15 -0.13 -0.05 11 1 -0.09 -0.39 0.19 0.11 -0.16 0.06 -0.15 -0.14 -0.04 12 1 -0.02 0.18 0.36 -0.12 0.06 0.12 -0.42 -0.20 -0.06 13 6 -0.02 0.04 0.10 -0.01 0.03 -0.01 0.15 -0.13 0.05 14 1 -0.02 -0.18 0.36 -0.12 -0.06 0.12 0.42 -0.20 0.06 15 1 -0.09 0.39 0.19 0.11 0.16 0.06 0.15 -0.14 0.04 16 6 -0.06 0.00 -0.01 -0.02 0.00 -0.17 0.02 0.15 0.06 17 16 0.09 0.00 -0.12 -0.01 0.00 0.00 0.00 -0.19 0.00 18 8 0.30 0.00 0.12 0.01 0.00 0.03 0.00 0.20 0.00 19 8 -0.03 0.00 -0.10 0.04 0.00 -0.01 0.00 0.22 0.00 10 11 12 A A A Frequencies -- 506.0859 527.0086 561.3801 Red. masses -- 3.1201 11.3736 6.3883 Frc consts -- 0.4708 1.8612 1.1862 IR Inten -- 1.2097 41.8153 4.9827 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.20 -0.22 0.00 0.01 -0.18 0.16 0.08 2 6 0.01 -0.01 -0.08 -0.11 -0.11 0.03 -0.19 0.11 -0.02 3 6 -0.01 0.02 0.20 0.01 0.00 -0.06 0.20 -0.03 0.02 4 6 -0.01 -0.01 0.08 -0.11 0.11 0.03 0.19 0.11 0.02 5 6 -0.04 -0.03 -0.20 -0.22 0.00 0.01 0.18 0.16 -0.08 6 1 0.08 -0.02 0.44 -0.16 0.10 0.05 -0.28 -0.02 0.17 7 1 -0.03 -0.01 -0.06 -0.14 -0.11 0.14 -0.02 0.11 -0.04 8 1 0.03 -0.01 0.06 -0.14 0.11 0.14 0.02 0.11 0.04 9 1 -0.08 -0.02 -0.44 -0.16 -0.10 0.05 0.28 -0.02 -0.17 10 6 -0.05 0.01 0.01 0.16 0.06 0.01 0.25 -0.11 -0.02 11 1 -0.24 0.24 -0.11 0.23 0.15 0.00 0.25 -0.03 -0.04 12 1 0.05 -0.15 -0.21 0.10 -0.02 -0.06 0.23 -0.15 -0.06 13 6 0.05 0.01 -0.01 0.16 -0.06 0.01 -0.25 -0.11 0.02 14 1 -0.05 -0.15 0.21 0.10 0.02 -0.06 -0.23 -0.15 0.06 15 1 0.24 0.24 0.11 0.23 -0.15 0.00 -0.25 -0.03 0.04 16 6 0.01 0.02 -0.20 0.01 0.00 -0.06 -0.20 -0.03 -0.02 17 16 0.00 -0.03 0.00 0.30 0.00 0.09 0.00 -0.10 0.00 18 8 0.00 0.04 0.00 -0.03 0.00 -0.41 0.00 -0.01 0.00 19 8 0.00 0.03 0.00 -0.32 0.00 0.23 0.00 0.03 0.00 13 14 15 A A A Frequencies -- 623.3777 686.9270 713.2020 Red. masses -- 6.3308 4.0766 3.3553 Frc consts -- 1.4495 1.1334 1.0055 IR Inten -- 3.6481 5.2360 1.7719 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.02 -0.03 -0.05 0.01 -0.01 -0.03 0.01 -0.17 2 6 0.01 0.28 0.00 -0.03 0.02 0.00 0.02 -0.01 0.16 3 6 -0.18 0.00 -0.02 -0.02 0.01 -0.03 0.02 0.00 0.20 4 6 0.01 -0.28 0.00 -0.03 -0.02 0.00 -0.02 -0.01 -0.16 5 6 0.20 -0.02 -0.03 -0.05 -0.01 -0.01 0.03 0.01 0.17 6 1 0.08 -0.20 0.06 -0.03 0.01 0.13 -0.04 0.00 -0.25 7 1 0.04 0.28 0.09 -0.03 0.02 0.15 0.05 -0.01 0.36 8 1 0.04 -0.28 0.09 -0.03 -0.02 0.15 -0.05 -0.01 -0.36 9 1 0.08 0.20 0.06 -0.03 -0.01 0.13 0.04 0.00 0.25 10 6 -0.15 0.17 0.06 0.18 0.28 0.07 0.02 0.03 0.09 11 1 -0.19 0.13 0.06 0.22 0.24 0.09 -0.15 0.31 -0.04 12 1 -0.26 0.12 0.03 0.33 0.32 0.07 0.16 -0.15 -0.18 13 6 -0.15 -0.17 0.06 0.18 -0.28 0.07 -0.02 0.03 -0.09 14 1 -0.26 -0.12 0.03 0.33 -0.32 0.07 -0.16 -0.15 0.18 15 1 -0.19 -0.13 0.06 0.22 -0.24 0.09 0.15 0.31 0.04 16 6 -0.18 0.00 -0.02 -0.02 -0.01 -0.03 -0.02 0.00 -0.20 17 16 0.12 0.00 0.01 -0.08 0.00 -0.04 0.00 -0.05 0.00 18 8 0.07 0.00 -0.11 -0.03 0.00 0.07 0.00 0.02 0.00 19 8 -0.08 0.00 0.06 0.01 0.00 -0.09 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 761.7384 781.8944 790.1042 Red. masses -- 1.2546 3.5605 4.8611 Frc consts -- 0.4289 1.2825 1.7879 IR Inten -- 35.5128 4.2094 26.9444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.02 0.02 -0.03 0.13 -0.04 0.02 2 6 -0.01 0.04 0.05 -0.09 0.21 -0.01 0.08 -0.01 -0.03 3 6 -0.01 -0.01 -0.03 -0.03 -0.10 0.03 -0.04 0.04 -0.09 4 6 -0.01 -0.04 0.05 -0.09 -0.21 -0.01 -0.08 -0.01 0.03 5 6 0.00 0.00 0.06 -0.02 -0.02 -0.03 -0.13 -0.04 -0.02 6 1 -0.08 -0.02 -0.55 -0.08 -0.14 0.27 0.20 0.09 -0.04 7 1 -0.08 0.05 -0.38 -0.17 0.22 0.19 0.01 -0.02 -0.18 8 1 -0.08 -0.05 -0.38 -0.17 -0.22 0.19 -0.01 -0.02 0.18 9 1 -0.08 0.02 -0.55 -0.08 0.14 0.27 -0.20 0.09 0.04 10 6 0.03 0.00 -0.02 0.15 -0.16 -0.03 0.18 0.19 0.07 11 1 0.11 -0.07 0.02 0.19 -0.09 -0.05 0.39 0.28 0.09 12 1 0.02 0.07 0.06 0.33 -0.13 -0.04 0.17 0.13 0.01 13 6 0.03 0.00 -0.02 0.15 0.16 -0.03 -0.18 0.19 -0.07 14 1 0.02 -0.07 0.06 0.33 0.13 -0.04 -0.17 0.13 -0.01 15 1 0.11 0.07 0.02 0.19 0.09 -0.05 -0.39 0.28 -0.09 16 6 -0.01 0.01 -0.03 -0.03 0.10 0.03 0.04 0.04 0.09 17 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.21 0.00 18 8 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.07 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 864.0182 882.1570 922.3825 Red. masses -- 3.3531 1.5384 1.6922 Frc consts -- 1.4748 0.7054 0.8483 IR Inten -- 1.6435 3.8625 4.4962 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.10 -0.06 -0.05 0.03 -0.05 -0.01 0.01 0.02 2 6 0.04 0.13 -0.04 -0.01 -0.05 -0.09 0.01 -0.03 0.05 3 6 0.03 0.08 0.06 -0.01 -0.02 0.00 0.01 0.00 0.09 4 6 -0.04 0.13 0.04 0.01 -0.05 0.09 -0.01 -0.03 -0.05 5 6 -0.16 -0.10 0.06 0.05 0.03 0.05 0.01 0.01 -0.02 6 1 0.24 -0.02 0.16 -0.02 0.02 0.32 -0.02 0.03 -0.17 7 1 -0.10 0.12 0.40 0.12 -0.06 0.55 0.00 -0.03 -0.23 8 1 0.10 0.12 -0.40 -0.12 -0.06 -0.55 0.00 -0.03 0.23 9 1 -0.24 -0.02 -0.16 0.02 0.02 -0.32 0.02 0.03 0.17 10 6 0.11 -0.11 -0.09 -0.02 0.06 -0.03 0.00 0.05 -0.11 11 1 0.09 -0.29 -0.03 0.01 -0.10 0.03 -0.13 -0.40 0.00 12 1 0.16 0.04 0.09 -0.04 0.17 0.11 0.13 0.37 0.24 13 6 -0.11 -0.11 0.09 0.02 0.06 0.03 0.00 0.05 0.11 14 1 -0.16 0.04 -0.09 0.04 0.17 -0.11 -0.13 0.37 -0.24 15 1 -0.09 -0.29 0.03 -0.01 -0.10 -0.03 0.13 -0.40 0.00 16 6 -0.03 0.08 -0.06 0.01 -0.02 0.00 -0.01 0.00 -0.09 17 16 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 18 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.4415 958.5981 992.6702 Red. masses -- 1.5974 1.4719 1.2734 Frc consts -- 0.8043 0.7969 0.7393 IR Inten -- 2.3801 1.7930 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.05 0.00 0.00 0.06 -0.01 0.00 -0.10 2 6 0.00 0.00 -0.05 -0.01 0.00 -0.09 0.01 0.00 0.05 3 6 0.00 -0.01 -0.04 0.00 0.01 0.04 0.00 0.00 0.00 4 6 0.00 0.00 -0.05 -0.01 0.00 -0.09 -0.01 0.00 -0.05 5 6 0.01 0.00 0.05 0.00 0.00 0.06 0.01 0.00 0.10 6 1 -0.03 0.00 -0.32 -0.04 0.00 -0.32 0.07 0.00 0.59 7 1 0.03 -0.01 0.27 0.07 0.00 0.51 -0.04 0.00 -0.36 8 1 0.03 0.01 0.27 0.07 0.00 0.51 0.04 0.00 0.36 9 1 -0.03 0.00 -0.32 -0.04 0.00 -0.32 -0.07 0.00 -0.59 10 6 0.00 -0.04 0.12 0.00 0.02 -0.07 0.00 0.00 0.00 11 1 -0.02 0.37 -0.02 -0.07 -0.23 -0.01 -0.01 -0.01 0.00 12 1 0.05 -0.32 -0.23 0.03 0.18 0.12 0.01 0.00 0.00 13 6 0.00 0.04 0.12 0.00 -0.02 -0.07 0.00 0.00 0.00 14 1 0.05 0.32 -0.23 0.03 -0.18 0.12 -0.01 0.00 0.00 15 1 -0.02 -0.37 -0.02 -0.07 0.23 -0.01 0.01 -0.01 0.00 16 6 0.00 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 0.00 17 16 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.00 -0.06 0.02 0.00 0.04 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1061.9281 1101.7485 1118.6021 Red. masses -- 2.2985 3.4485 1.6492 Frc consts -- 1.5272 2.4663 1.2158 IR Inten -- 4.8115 126.0534 2.5180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.14 0.01 -0.02 0.02 0.00 -0.01 -0.05 0.00 2 6 0.09 0.10 -0.01 0.04 -0.01 0.01 0.02 0.12 -0.01 3 6 0.04 0.02 0.00 -0.03 -0.01 -0.04 -0.01 -0.07 -0.05 4 6 0.09 -0.10 -0.01 0.04 0.01 0.01 -0.02 0.12 0.01 5 6 -0.14 -0.14 0.01 -0.02 -0.02 0.00 0.01 -0.05 0.00 6 1 -0.05 0.33 0.01 0.03 0.09 0.00 -0.18 -0.33 0.04 7 1 0.54 0.11 -0.06 0.18 -0.01 -0.08 0.16 0.13 0.01 8 1 0.54 -0.11 -0.06 0.18 0.01 -0.08 -0.16 0.13 -0.01 9 1 -0.05 -0.33 0.01 0.03 -0.09 0.00 0.18 -0.33 -0.04 10 6 -0.01 0.00 0.00 -0.03 -0.02 0.03 -0.05 0.02 0.02 11 1 -0.01 0.00 0.00 -0.16 0.10 -0.04 -0.27 0.03 -0.03 12 1 -0.16 -0.04 -0.01 0.57 0.10 0.00 0.44 0.11 0.00 13 6 -0.01 0.00 0.00 -0.03 0.02 0.03 0.05 0.02 -0.02 14 1 -0.16 0.04 -0.01 0.57 -0.10 0.00 -0.44 0.11 0.00 15 1 -0.01 0.00 0.00 -0.16 -0.10 -0.04 0.27 0.03 0.03 16 6 0.04 -0.02 0.00 -0.03 0.01 -0.04 0.01 -0.07 0.05 17 16 0.01 0.00 0.00 -0.13 0.00 -0.05 0.00 -0.02 0.00 18 8 -0.02 0.00 0.01 0.18 0.00 -0.13 0.00 0.01 0.00 19 8 -0.01 0.00 -0.03 0.06 0.00 0.25 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1139.7174 1142.1961 1192.7094 Red. masses -- 1.3526 1.4533 1.7246 Frc consts -- 1.0352 1.1171 1.4455 IR Inten -- 75.0610 0.0600 0.4000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.04 0.00 0.07 -0.01 -0.01 2 6 -0.01 0.00 -0.01 0.02 0.07 0.01 -0.05 0.02 0.00 3 6 0.01 0.00 0.05 0.05 -0.07 0.05 0.11 -0.08 -0.04 4 6 -0.01 0.00 -0.01 -0.02 0.07 -0.01 0.05 0.02 0.00 5 6 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.07 -0.01 0.01 6 1 0.00 -0.01 0.00 -0.10 -0.22 0.00 0.19 0.19 -0.02 7 1 -0.03 0.00 0.06 0.24 0.08 -0.06 -0.08 0.01 0.03 8 1 -0.03 0.00 0.06 -0.24 0.08 0.06 0.08 0.01 -0.03 9 1 0.00 0.01 0.00 0.10 -0.22 0.00 -0.19 0.19 0.02 10 6 -0.01 0.00 -0.01 -0.02 0.04 -0.02 0.02 0.06 0.02 11 1 0.56 0.10 0.08 0.34 0.01 0.06 -0.54 -0.11 -0.04 12 1 -0.39 -0.05 0.03 -0.49 -0.01 0.03 -0.28 -0.06 -0.04 13 6 -0.01 0.00 -0.01 0.02 0.04 0.02 -0.02 0.06 -0.02 14 1 -0.39 0.05 0.03 0.49 -0.01 -0.03 0.28 -0.06 0.04 15 1 0.56 -0.10 0.08 -0.34 0.01 -0.06 0.54 -0.11 0.04 16 6 0.01 0.00 0.05 -0.05 -0.07 -0.05 -0.11 -0.08 0.04 17 16 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.09 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 1196.3999 1224.6883 1229.9639 Red. masses -- 1.1111 1.6154 1.6302 Frc consts -- 0.9370 1.4275 1.4530 IR Inten -- 0.5549 3.4367 26.1634 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 0.04 0.01 0.00 0.03 0.00 0.00 2 6 -0.03 0.01 0.00 -0.06 0.03 0.01 0.01 -0.04 0.00 3 6 0.02 -0.01 0.00 0.04 -0.08 0.01 -0.11 0.00 0.02 4 6 -0.03 -0.01 0.00 0.06 0.03 -0.01 0.01 0.04 0.00 5 6 0.02 -0.05 0.00 -0.04 0.01 0.00 0.03 0.00 0.00 6 1 0.29 0.52 -0.03 0.14 0.19 -0.02 0.16 0.21 -0.01 7 1 -0.36 0.01 0.04 -0.45 0.03 0.04 0.24 -0.05 -0.01 8 1 -0.36 -0.01 0.04 0.45 0.03 -0.04 0.24 0.05 -0.01 9 1 0.29 -0.52 -0.03 -0.14 0.19 0.02 0.16 -0.21 -0.01 10 6 0.00 0.01 0.00 -0.11 0.00 -0.01 -0.05 -0.04 -0.02 11 1 -0.05 -0.01 0.00 0.35 0.15 0.05 0.40 0.08 0.04 12 1 -0.03 -0.01 -0.01 0.20 0.13 0.07 0.40 0.12 0.06 13 6 0.00 -0.01 0.00 0.11 0.00 0.01 -0.05 0.04 -0.02 14 1 -0.03 0.01 -0.01 -0.20 0.13 -0.07 0.40 -0.12 0.06 15 1 -0.05 0.01 0.00 -0.35 0.15 -0.05 0.40 -0.08 0.04 16 6 0.02 0.01 0.00 -0.04 -0.08 -0.01 -0.11 0.00 0.02 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 18 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 19 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 34 35 36 A A A Frequencies -- 1270.5307 1329.2413 1331.2805 Red. masses -- 3.1808 9.8938 1.4929 Frc consts -- 3.0252 10.2997 1.5589 IR Inten -- 18.2271 172.9375 0.0783 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.01 0.01 0.01 0.00 0.01 -0.04 0.00 2 6 -0.07 -0.05 0.01 -0.01 0.00 0.00 -0.04 -0.02 0.00 3 6 -0.16 0.14 0.01 0.01 0.02 -0.02 0.10 0.06 -0.01 4 6 -0.07 0.05 0.01 -0.01 0.00 0.00 0.04 -0.02 0.00 5 6 0.08 -0.04 -0.01 0.01 -0.01 0.00 -0.01 -0.04 0.00 6 1 0.13 0.11 -0.02 -0.02 -0.02 0.00 0.18 0.24 -0.02 7 1 0.35 -0.06 -0.05 -0.01 0.00 -0.01 0.57 -0.03 -0.07 8 1 0.35 0.06 -0.05 -0.01 0.00 -0.01 -0.57 -0.03 0.07 9 1 0.13 -0.11 -0.02 -0.02 0.02 0.00 -0.18 0.24 0.02 10 6 0.18 -0.03 0.00 0.05 0.01 -0.03 -0.06 -0.02 0.00 11 1 -0.21 -0.16 -0.04 -0.47 -0.19 -0.07 0.09 0.11 0.00 12 1 -0.32 -0.24 -0.10 0.08 0.07 0.05 0.19 0.07 0.04 13 6 0.18 0.03 0.00 0.05 -0.01 -0.03 0.06 -0.02 0.00 14 1 -0.32 0.24 -0.10 0.08 -0.07 0.05 -0.19 0.07 -0.04 15 1 -0.21 0.16 -0.04 -0.47 0.19 -0.07 -0.09 0.11 0.00 16 6 -0.16 -0.14 0.01 0.01 -0.02 -0.02 -0.10 0.06 0.01 17 16 -0.02 0.00 -0.02 -0.14 0.00 0.35 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.30 0.00 -0.26 0.00 0.00 0.00 19 8 0.01 0.00 0.05 -0.05 0.00 -0.37 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1353.8435 1474.6856 1482.0396 Red. masses -- 5.2089 1.1154 1.1319 Frc consts -- 5.6252 1.4292 1.4649 IR Inten -- 0.0743 4.2399 1.2749 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.21 -0.01 0.02 0.02 0.00 -0.01 -0.01 0.00 2 6 -0.22 0.01 0.03 0.01 -0.02 0.00 0.02 0.01 0.00 3 6 0.17 0.23 -0.02 0.02 0.00 -0.01 -0.02 0.02 0.00 4 6 -0.22 -0.01 0.03 -0.01 -0.02 0.00 0.02 -0.01 0.00 5 6 0.10 -0.21 -0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 6 1 -0.19 -0.28 0.02 -0.05 -0.11 0.01 0.00 0.01 0.00 7 1 0.03 0.01 0.00 -0.04 -0.02 0.00 -0.05 0.01 0.01 8 1 0.03 -0.01 0.00 0.04 -0.02 0.00 -0.05 -0.01 0.01 9 1 -0.19 0.28 0.02 0.05 -0.11 -0.01 0.00 -0.01 0.00 10 6 -0.08 -0.03 0.00 0.02 -0.05 -0.01 0.03 -0.06 -0.01 11 1 0.15 0.19 -0.02 -0.14 0.44 -0.19 -0.13 0.45 -0.19 12 1 0.33 0.13 0.08 -0.14 0.26 0.38 -0.14 0.26 0.39 13 6 -0.08 0.03 0.00 -0.02 -0.05 0.01 0.03 0.06 -0.01 14 1 0.33 -0.13 0.08 0.14 0.26 -0.38 -0.14 -0.26 0.39 15 1 0.15 -0.19 -0.02 0.14 0.44 0.19 -0.13 -0.45 -0.19 16 6 0.17 -0.23 -0.02 -0.02 0.00 0.01 -0.02 -0.02 0.00 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1506.3675 1530.4961 1636.1759 Red. masses -- 2.2976 2.4250 5.8845 Frc consts -- 3.0718 3.3468 9.2816 IR Inten -- 7.5557 18.9340 0.7001 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.11 -0.01 -0.05 0.07 0.01 0.08 0.33 -0.01 2 6 0.02 -0.09 0.00 0.17 0.00 -0.02 0.03 -0.16 0.00 3 6 0.13 0.05 -0.02 -0.08 0.15 0.01 -0.09 -0.27 0.01 4 6 -0.02 -0.09 0.00 0.17 0.00 -0.02 0.03 0.16 0.00 5 6 -0.13 0.11 0.01 -0.05 -0.07 0.01 0.08 -0.33 -0.01 6 1 -0.24 -0.55 0.02 -0.19 -0.16 0.02 -0.31 -0.33 0.03 7 1 -0.08 -0.12 0.01 -0.56 0.00 0.07 -0.10 -0.17 0.01 8 1 0.08 -0.12 -0.01 -0.56 0.00 0.07 -0.10 0.17 0.01 9 1 0.24 -0.55 -0.02 -0.19 0.16 0.02 -0.31 0.33 0.03 10 6 -0.05 0.01 0.01 0.01 -0.02 0.00 0.02 0.02 0.00 11 1 0.07 -0.12 0.07 0.09 -0.09 0.04 -0.07 0.05 -0.03 12 1 0.13 -0.07 -0.13 0.13 -0.07 -0.09 -0.14 0.04 0.07 13 6 0.05 0.01 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 14 1 -0.13 -0.07 0.13 0.13 0.07 -0.09 -0.14 -0.04 0.07 15 1 -0.07 -0.12 -0.07 0.09 0.09 0.04 -0.07 -0.05 -0.03 16 6 -0.13 0.05 0.02 -0.08 -0.15 0.01 -0.09 0.27 0.01 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 43 44 45 A A A Frequencies -- 1665.6115 3080.9641 3081.7762 Red. masses -- 6.1335 1.0593 1.0595 Frc consts -- 10.0254 5.9245 5.9286 IR Inten -- 0.0735 2.3409 5.3701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.35 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.35 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.19 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.44 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.44 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.02 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.00 0.01 0.01 -0.04 -0.03 0.02 -0.04 -0.03 11 1 -0.01 0.01 0.00 -0.12 0.16 0.56 -0.12 0.17 0.56 12 1 0.06 0.01 -0.01 -0.06 0.28 -0.25 -0.06 0.28 -0.25 13 6 0.03 0.00 -0.01 -0.01 -0.04 0.03 0.02 0.04 -0.03 14 1 -0.06 0.01 0.01 0.06 0.28 0.25 -0.06 -0.28 -0.25 15 1 0.01 0.01 0.00 0.12 0.16 -0.56 -0.12 -0.17 0.56 16 6 -0.25 0.06 0.03 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 -- 3143.1325 3143.2096 3186.2634 Red. masses -- 1.1066 1.1057 1.0859 Frc consts -- 6.4411 6.4363 6.4954 IR Inten -- 0.5502 0.0775 2.1822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.43 -0.25 -0.05 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.50 0.01 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.50 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 -0.25 0.05 10 6 0.00 0.03 -0.06 0.00 -0.03 0.06 0.00 0.00 0.00 11 1 -0.08 0.11 0.34 0.08 -0.11 -0.35 0.00 0.00 0.00 12 1 0.10 -0.45 0.38 -0.10 0.45 -0.38 0.00 0.01 -0.01 13 6 0.00 -0.03 -0.06 0.00 -0.03 -0.06 0.00 0.00 0.00 14 1 0.10 0.45 0.38 0.10 0.45 0.38 0.00 0.01 0.01 15 1 -0.08 -0.11 0.34 -0.08 -0.11 0.35 0.00 0.00 0.00 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 -- 3191.9130 3202.1218 3213.8545 Red. masses -- 1.0892 1.0932 1.0974 Frc consts -- 6.5383 6.6044 6.6786 IR Inten -- 1.9452 22.5929 20.0954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.04 -0.02 0.00 -0.05 0.03 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 5 6 -0.02 -0.01 0.00 -0.04 -0.02 0.00 -0.05 -0.03 0.01 6 1 0.25 -0.15 -0.03 -0.43 0.25 0.05 0.55 -0.32 -0.06 7 1 0.00 0.64 0.01 0.00 0.50 0.01 0.00 -0.29 0.00 8 1 0.00 -0.64 0.01 0.00 0.50 -0.01 0.00 0.29 0.00 9 1 0.25 0.15 -0.03 0.43 0.25 -0.05 0.55 0.32 -0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 721.669122702.439233016.26347 X 0.99999 0.00000 -0.00505 Y 0.00000 1.00000 0.00000 Z 0.00505 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12002 0.03205 0.02872 Rotational constants (GHZ): 2.50079 0.66782 0.59834 Zero-point vibrational energy 384455.5 (Joules/Mol) 91.88707 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.05 212.16 342.59 354.82 433.72 (Kelvin) 453.70 503.76 621.22 662.70 728.14 758.25 807.70 896.90 988.33 1026.14 1095.97 1124.97 1136.78 1243.13 1269.23 1327.10 1330.06 1379.21 1428.23 1527.88 1585.17 1609.42 1639.80 1643.36 1716.04 1721.35 1762.05 1769.64 1828.01 1912.48 1915.41 1947.88 2121.74 2132.32 2167.32 2202.04 2354.09 2396.44 4432.81 4433.98 4522.26 4522.37 4584.32 4592.45 4607.13 4624.01 Zero-point correction= 0.146431 (Hartree/Particle) Thermal correction to Energy= 0.155227 Thermal correction to Enthalpy= 0.156171 Thermal correction to Gibbs Free Energy= 0.112160 Sum of electronic and zero-point Energies= -858.099500 Sum of electronic and thermal Energies= -858.090705 Sum of electronic and thermal Enthalpies= -858.089761 Sum of electronic and thermal Free Energies= -858.133772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.406 35.180 92.629 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.154 Vibrational 95.629 29.218 21.210 Vibration 1 0.596 1.975 4.558 Vibration 2 0.617 1.905 2.705 Vibration 3 0.656 1.782 1.817 Vibration 4 0.661 1.768 1.755 Vibration 5 0.693 1.671 1.409 Vibration 6 0.703 1.644 1.334 Vibration 7 0.727 1.575 1.166 Vibration 8 0.793 1.401 0.853 Vibration 9 0.818 1.337 0.764 Vibration 10 0.861 1.237 0.643 Vibration 11 0.882 1.190 0.594 Vibration 12 0.917 1.115 0.521 Q Log10(Q) Ln(Q) Total Bot 0.257106D-51 -51.589889 -118.790108 Total V=0 0.580397D+16 15.763725 36.297318 Vib (Bot) 0.345915D-65 -65.461031 -150.729594 Vib (Bot) 1 0.362250D+01 0.559008 1.287164 Vib (Bot) 2 0.137611D+01 0.138653 0.319260 Vib (Bot) 3 0.824177D+00 -0.083980 -0.193370 Vib (Bot) 4 0.792663D+00 -0.100911 -0.232357 Vib (Bot) 5 0.630361D+00 -0.200411 -0.461463 Vib (Bot) 6 0.597782D+00 -0.223457 -0.514530 Vib (Bot) 7 0.526904D+00 -0.278269 -0.640737 Vib (Bot) 8 0.402985D+00 -0.394711 -0.908855 Vib (Bot) 9 0.369094D+00 -0.432864 -0.996705 Vib (Bot) 10 0.322995D+00 -0.490804 -1.130118 Vib (Bot) 11 0.304310D+00 -0.516683 -1.189707 Vib (Bot) 12 0.276486D+00 -0.558328 -1.285597 Vib (V=0) 0.780877D+02 1.892583 4.357833 Vib (V=0) 1 0.415684D+01 0.618763 1.424755 Vib (V=0) 2 0.196413D+01 0.293170 0.675049 Vib (V=0) 3 0.146399D+01 0.165537 0.381162 Vib (V=0) 4 0.143718D+01 0.157513 0.362686 Vib (V=0) 5 0.130458D+01 0.115472 0.265884 Vib (V=0) 6 0.127932D+01 0.106980 0.246330 Vib (V=0) 7 0.122638D+01 0.088625 0.204067 Vib (V=0) 8 0.114218D+01 0.057735 0.132940 Vib (V=0) 9 0.112147D+01 0.049789 0.114644 Vib (V=0) 10 0.109525D+01 0.039514 0.090985 Vib (V=0) 11 0.108532D+01 0.035560 0.081879 Vib (V=0) 12 0.107135D+01 0.029933 0.068922 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.868217D+06 5.938628 13.674196 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001341 -0.000000864 -0.000000236 2 6 0.000000988 -0.000000385 0.000001266 3 6 0.000003947 -0.000005027 0.000000878 4 6 0.000000998 0.000000380 0.000001267 5 6 -0.000001339 0.000000866 -0.000000244 6 1 0.000000184 0.000000456 0.000000788 7 1 -0.000000157 0.000000149 0.000000021 8 1 -0.000000158 -0.000000151 0.000000022 9 1 0.000000187 -0.000000456 0.000000788 10 6 -0.000010450 -0.000002251 -0.000004057 11 1 0.000003485 0.000001482 -0.000000194 12 1 -0.000000485 -0.000001896 -0.000000530 13 6 -0.000010487 0.000002205 -0.000004082 14 1 -0.000000477 0.000001871 -0.000000527 15 1 0.000003463 -0.000001476 -0.000000196 16 6 0.000003956 0.000005062 0.000000859 17 16 0.000011377 0.000000166 0.000015795 18 8 -0.000004309 -0.000000062 0.000002600 19 8 0.000000618 -0.000000068 -0.000014218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015795 RMS 0.000004192 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013553 RMS 0.000001910 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00145 0.00689 0.01100 0.01673 0.01753 Eigenvalues --- 0.01971 0.02164 0.02494 0.02750 0.02766 Eigenvalues --- 0.02931 0.03248 0.04519 0.04570 0.05598 Eigenvalues --- 0.05827 0.06438 0.06613 0.07797 0.10253 Eigenvalues --- 0.11129 0.11487 0.11679 0.12423 0.12572 Eigenvalues --- 0.12661 0.15415 0.16278 0.17728 0.19257 Eigenvalues --- 0.19293 0.20862 0.23006 0.27754 0.27813 Eigenvalues --- 0.31031 0.33957 0.33975 0.34786 0.34816 Eigenvalues --- 0.35847 0.35988 0.36090 0.36320 0.38610 Eigenvalues --- 0.41913 0.46009 0.47477 0.51028 0.58454 Eigenvalues --- 0.59821 Angle between quadratic step and forces= 77.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019216 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63633 0.00000 0.00000 0.00001 0.00001 2.63634 R2 2.64094 0.00000 0.00000 0.00000 0.00000 2.64094 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63794 0.00000 0.00000 0.00000 0.00000 2.63794 R6 2.63794 0.00000 0.00000 0.00000 0.00000 2.63794 R7 2.84787 0.00000 0.00000 -0.00002 -0.00002 2.84785 R8 2.65766 0.00000 0.00000 0.00002 0.00002 2.65768 R9 2.63633 0.00000 0.00000 0.00001 0.00001 2.63634 R10 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R11 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R12 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 R13 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R14 3.47755 0.00001 0.00000 0.00005 0.00005 3.47761 R15 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R16 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 R17 2.84787 0.00000 0.00000 -0.00002 -0.00002 2.84785 R18 3.47755 0.00001 0.00000 0.00005 0.00005 3.47761 R19 2.77712 -0.00001 0.00000 -0.00001 -0.00001 2.77712 R20 2.77836 -0.00001 0.00000 -0.00003 -0.00003 2.77834 A1 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A2 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A3 2.09434 0.00000 0.00000 0.00001 0.00001 2.09434 A4 2.09798 0.00000 0.00000 0.00000 0.00000 2.09797 A5 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A6 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A7 2.17654 0.00000 0.00000 0.00002 0.00002 2.17656 A8 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A9 2.01210 0.00000 0.00000 -0.00002 -0.00002 2.01208 A10 2.09009 0.00000 0.00000 0.00000 0.00000 2.09009 A11 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A12 2.09798 0.00000 0.00000 0.00000 0.00000 2.09797 A13 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A14 2.09434 0.00000 0.00000 0.00001 0.00001 2.09434 A15 2.09028 0.00000 0.00000 0.00000 0.00000 2.09028 A16 1.98335 0.00000 0.00000 0.00003 0.00003 1.98338 A17 1.99493 0.00000 0.00000 0.00002 0.00002 1.99494 A18 1.81767 0.00000 0.00000 -0.00003 -0.00003 1.81764 A19 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A20 1.86674 0.00000 0.00000 -0.00008 -0.00008 1.86666 A21 1.88143 0.00000 0.00000 0.00006 0.00006 1.88149 A22 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A23 1.99493 0.00000 0.00000 0.00002 0.00002 1.99494 A24 1.88143 0.00000 0.00000 0.00006 0.00006 1.88149 A25 1.98335 0.00000 0.00000 0.00003 0.00003 1.98338 A26 1.86674 0.00000 0.00000 -0.00008 -0.00008 1.86666 A27 1.81767 0.00000 0.00000 -0.00003 -0.00003 1.81764 A28 2.09451 0.00000 0.00000 0.00000 0.00000 2.09451 A29 2.17654 0.00000 0.00000 0.00002 0.00002 2.17656 A30 2.01210 0.00000 0.00000 -0.00002 -0.00002 2.01208 A31 1.64221 0.00000 0.00000 -0.00007 -0.00007 1.64213 A32 1.93338 0.00000 0.00000 -0.00001 -0.00001 1.93338 A33 1.89620 0.00000 0.00000 0.00004 0.00004 1.89624 A34 1.93338 0.00000 0.00000 -0.00001 -0.00001 1.93338 A35 1.89620 0.00000 0.00000 0.00005 0.00005 1.89624 A36 2.10579 0.00000 0.00000 -0.00001 -0.00001 2.10578 D1 -3.12859 0.00000 0.00000 0.00001 0.00001 -3.12858 D2 0.01082 0.00000 0.00000 0.00002 0.00002 0.01084 D3 0.00435 0.00000 0.00000 -0.00001 -0.00001 0.00434 D4 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13293 0.00000 0.00000 -0.00002 -0.00002 3.13291 D7 -3.13293 0.00000 0.00000 0.00002 0.00002 -3.13291 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.01080 0.00000 0.00000 -0.00002 -0.00002 -0.01081 D10 3.13963 0.00000 0.00000 0.00003 0.00003 3.13966 D11 3.12862 0.00000 0.00000 -0.00001 -0.00001 3.12861 D12 -0.00414 0.00000 0.00000 0.00004 0.00004 -0.00410 D13 -3.13963 0.00000 0.00000 -0.00003 -0.00003 -3.13966 D14 0.00414 0.00000 0.00000 -0.00004 -0.00004 0.00410 D15 0.01080 0.00000 0.00000 0.00002 0.00002 0.01081 D16 -3.12862 0.00000 0.00000 0.00001 0.00001 -3.12861 D17 1.43036 0.00000 0.00000 0.00035 0.00035 1.43072 D18 -0.77958 0.00000 0.00000 0.00031 0.00031 -0.77926 D19 -2.82798 0.00000 0.00000 0.00026 0.00026 -2.82773 D20 -1.71969 0.00000 0.00000 0.00031 0.00031 -1.71938 D21 2.35356 0.00000 0.00000 0.00027 0.00027 2.35383 D22 0.30515 0.00000 0.00000 0.00021 0.00021 0.30536 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.13356 0.00000 0.00000 -0.00004 -0.00004 3.13352 D25 -3.13356 0.00000 0.00000 0.00004 0.00004 -3.13352 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.01082 0.00000 0.00000 -0.00002 -0.00002 -0.01084 D28 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D29 3.12859 0.00000 0.00000 -0.00001 -0.00001 3.12858 D30 -0.00435 0.00000 0.00000 0.00001 0.00001 -0.00434 D31 -0.41006 0.00000 0.00000 -0.00028 -0.00028 -0.41034 D32 -2.40053 0.00000 0.00000 -0.00023 -0.00023 -2.40077 D33 1.53157 0.00000 0.00000 -0.00025 -0.00025 1.53132 D34 1.69490 0.00000 0.00000 -0.00029 -0.00029 1.69460 D35 -0.29558 0.00000 0.00000 -0.00025 -0.00025 -0.29582 D36 -2.64666 0.00000 0.00000 -0.00026 -0.00026 -2.64692 D37 -2.53549 0.00000 0.00000 -0.00031 -0.00031 -2.53580 D38 1.75722 0.00000 0.00000 -0.00026 -0.00026 1.75696 D39 -0.59386 0.00000 0.00000 -0.00028 -0.00028 -0.59414 D40 0.77957 0.00000 0.00000 -0.00031 -0.00031 0.77926 D41 -2.35356 0.00000 0.00000 -0.00027 -0.00027 -2.35383 D42 -1.43036 0.00000 0.00000 -0.00035 -0.00035 -1.43072 D43 1.71969 0.00000 0.00000 -0.00031 -0.00031 1.71938 D44 2.82798 0.00000 0.00000 -0.00026 -0.00026 2.82773 D45 -0.30515 0.00000 0.00000 -0.00021 -0.00021 -0.30536 D46 2.53549 0.00000 0.00000 0.00031 0.00031 2.53580 D47 -1.75722 0.00000 0.00000 0.00026 0.00026 -1.75696 D48 0.59386 0.00000 0.00000 0.00028 0.00028 0.59414 D49 -1.69490 0.00000 0.00000 0.00029 0.00029 -1.69460 D50 0.29558 0.00000 0.00000 0.00025 0.00025 0.29582 D51 2.64666 0.00000 0.00000 0.00026 0.00026 2.64692 D52 0.41006 0.00000 0.00000 0.00028 0.00028 0.41034 D53 2.40053 0.00000 0.00000 0.00023 0.00023 2.40077 D54 -1.53157 0.00000 0.00000 0.00025 0.00025 -1.53132 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000839 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-3.275069D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,16) 1.3959 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3959 -DE/DX = 0.0 ! ! R7 R(3,10) 1.507 -DE/DX = 0.0 ! ! R8 R(3,16) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3951 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0868 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0863 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0953 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0935 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8402 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0953 -DE/DX = 0.0 ! ! R17 R(13,16) 1.507 -DE/DX = 0.0 ! ! R18 R(13,17) 1.8402 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4696 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4702 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.2371 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7644 -DE/DX = 0.0 ! ! A3 A(5,1,6) 119.9967 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.2051 -DE/DX = 0.0 ! ! A5 A(1,2,16) 119.7532 -DE/DX = 0.0 ! ! A6 A(7,2,16) 120.0416 -DE/DX = 0.0 ! ! A7 A(4,3,10) 124.7064 -DE/DX = 0.0 ! ! A8 A(4,3,16) 120.0068 -DE/DX = 0.0 ! ! A9 A(10,3,16) 115.285 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.7532 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.0416 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.2051 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.2371 -DE/DX = 0.0 ! ! A14 A(1,5,9) 119.9967 -DE/DX = 0.0 ! ! A15 A(4,5,9) 119.7644 -DE/DX = 0.0 ! ! A16 A(3,10,11) 113.6376 -DE/DX = 0.0 ! ! A17 A(3,10,12) 114.3009 -DE/DX = 0.0 ! ! A18 A(3,10,17) 104.1448 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.4533 -DE/DX = 0.0 ! ! A20 A(11,10,17) 106.9562 -DE/DX = 0.0 ! ! A21 A(12,10,17) 107.7981 -DE/DX = 0.0 ! ! A22 A(14,13,15) 109.4533 -DE/DX = 0.0 ! ! A23 A(14,13,16) 114.3009 -DE/DX = 0.0 ! ! A24 A(14,13,17) 107.7981 -DE/DX = 0.0 ! ! A25 A(15,13,16) 113.6376 -DE/DX = 0.0 ! ! A26 A(15,13,17) 106.9562 -DE/DX = 0.0 ! ! A27 A(16,13,17) 104.1448 -DE/DX = 0.0 ! ! A28 A(2,16,3) 120.0068 -DE/DX = 0.0 ! ! A29 A(2,16,13) 124.7064 -DE/DX = 0.0 ! ! A30 A(3,16,13) 115.285 -DE/DX = 0.0 ! ! A31 A(10,17,13) 94.0915 -DE/DX = 0.0 ! ! A32 A(10,17,18) 110.7748 -DE/DX = 0.0 ! ! A33 A(10,17,19) 108.6442 -DE/DX = 0.0 ! ! A34 A(13,17,18) 110.7748 -DE/DX = 0.0 ! ! A35 A(13,17,19) 108.6442 -DE/DX = 0.0 ! ! A36 A(18,17,19) 120.6528 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) -179.2553 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) 0.6201 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) 0.2494 -DE/DX = 0.0 ! ! D4 D(6,1,2,16) -179.8753 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 179.5035 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.5035 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,16,3) -0.6186 -DE/DX = 0.0 ! ! D10 D(1,2,16,13) 179.8874 -DE/DX = 0.0 ! ! D11 D(7,2,16,3) 179.2569 -DE/DX = 0.0 ! ! D12 D(7,2,16,13) -0.237 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) -179.8874 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) 0.237 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) 0.6186 -DE/DX = 0.0 ! ! D16 D(16,3,4,8) -179.2569 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) 81.9537 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) -44.6664 -DE/DX = 0.0 ! ! D19 D(4,3,10,17) -162.0315 -DE/DX = 0.0 ! ! D20 D(16,3,10,11) -98.5309 -DE/DX = 0.0 ! ! D21 D(16,3,10,12) 134.849 -DE/DX = 0.0 ! ! D22 D(16,3,10,17) 17.4839 -DE/DX = 0.0 ! ! D23 D(4,3,16,2) 0.0 -DE/DX = 0.0 ! ! D24 D(4,3,16,13) 179.5399 -DE/DX = 0.0 ! ! D25 D(10,3,16,2) -179.5399 -DE/DX = 0.0 ! ! D26 D(10,3,16,13) 0.0 -DE/DX = 0.0 ! ! D27 D(3,4,5,1) -0.6201 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) 179.8753 -DE/DX = 0.0 ! ! D29 D(8,4,5,1) 179.2553 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.2494 -DE/DX = 0.0 ! ! D31 D(3,10,17,13) -23.4946 -DE/DX = 0.0 ! ! D32 D(3,10,17,18) -137.5403 -DE/DX = 0.0 ! ! D33 D(3,10,17,19) 87.7526 -DE/DX = 0.0 ! ! D34 D(11,10,17,13) 97.1104 -DE/DX = 0.0 ! ! D35 D(11,10,17,18) -16.9353 -DE/DX = 0.0 ! ! D36 D(11,10,17,19) -151.6424 -DE/DX = 0.0 ! ! D37 D(12,10,17,13) -145.2727 -DE/DX = 0.0 ! ! D38 D(12,10,17,18) 100.6816 -DE/DX = 0.0 ! ! D39 D(12,10,17,19) -34.0255 -DE/DX = 0.0 ! ! D40 D(14,13,16,2) 44.6664 -DE/DX = 0.0 ! ! D41 D(14,13,16,3) -134.849 -DE/DX = 0.0 ! ! D42 D(15,13,16,2) -81.9537 -DE/DX = 0.0 ! ! D43 D(15,13,16,3) 98.5309 -DE/DX = 0.0 ! ! D44 D(17,13,16,2) 162.0315 -DE/DX = 0.0 ! ! D45 D(17,13,16,3) -17.4839 -DE/DX = 0.0 ! ! D46 D(14,13,17,10) 145.2727 -DE/DX = 0.0 ! ! D47 D(14,13,17,18) -100.6815 -DE/DX = 0.0 ! ! D48 D(14,13,17,19) 34.0255 -DE/DX = 0.0 ! ! D49 D(15,13,17,10) -97.1104 -DE/DX = 0.0 ! ! D50 D(15,13,17,18) 16.9353 -DE/DX = 0.0 ! ! D51 D(15,13,17,19) 151.6424 -DE/DX = 0.0 ! ! D52 D(16,13,17,10) 23.4946 -DE/DX = 0.0 ! ! D53 D(16,13,17,18) 137.5403 -DE/DX = 0.0 ! ! 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STEPHEN Job cpu time: 0 days 0 hours 26 minutes 43.7 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 4 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 15:46:22 2016.